
                                 *****************
                                 * 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  22.22  19.9  15.31  #1
| 14>   C  21.59  20.9  14.38  #2
| 15>   C  20.14  21.2  14.92  #3
| 16>   C  19.77  20.1  15.92  #4
| 17>   C  20.97  19.12  16  #5
| 18>   H  22.84  20.48  16.04  #6
| 19>   H  22.89  19.23  14.77  #7
| 20>   H  21.57  20.59  13.34  #8
| 21>   H  22.11  21.84  14.31  #9
| 22>   H  19.41  21.42  14.13  #10
| 23>   H  20.2  22.07  15.47  #11
| 24>   H  18.9  19.5  15.58  #12
| 25>   H  19.58  20.6  16.94  #13
| 26>   H  20.88  18.13  15.7  #14
| 27>   H  21.18  18.99  17.12  #15
| 28>   C  13.15  17.1  18.25  #16
| 29>   C  13.8  18.28  19.03  #17
| 30>   C  14.68  17.75  20.19  #18
| 31>   C  14.79  16.28  19.97  #19
| 32>   C  13.85  15.82  18.73  #20
| 33>   H  13.34  17.13  17.2  #21
| 34>   H  12.09  17.07  18.44  #22
| 35>   H  13.12  19.07  19.42  #23
| 36>   H  14.49  18.78  18.32  #24
| 37>   H  14.3  17.86  21.19  #25
| 38>   H  15.65  18.27  20.19  #26
| 39>   H  14.7  15.73  20.87  #27
| 40>   H  15.81  16.01  19.66  #28
| 41>   H  13.1  15.04  19.04  #29
| 42>   H  14.51  15.52  17.93  #30
| 43>   C  15.29  22.27  19.54  #31
| 44>   C  16.5  21.54  20.26  #32
| 45>   C  17.57  21.42  19.19  #33
| 46>   C  16.91  21.62  17.8  #34
| 47>   C  15.7  22.47  18.1  #35
| 48>   H  15.14  23.3  19.89  #36
| 49>   H  14.3  21.7  19.54  #37
| 50>   H  16.24  20.58  20.71  #38
| 51>   H  16.86  22.15  21.11  #39
| 52>   H  18.01  20.39  19.14  #40
| 53>   H  18.46  22.03  19.37  #41
| 54>   H  16.52  20.64  17.4  #42
| 55>   H  17.52  22.06  16.96  #43
| 56>   H  14.96  22.24  17.31  #44
| 57>   H  15.95  23.51  17.88  #45
| 58>   C  17.82  14.88  16.34  #46
| 59>   C  18.34  15.35  17.67  #47
| 60>   C  18.04  16.82  17.78  #48
| 61>   C  16.88  17.08  16.8  #49
| 62>   C  16.73  15.93  15.87  #50
| 63>   H  17.39  13.9  16.34  #51
| 64>   H  18.68  14.83  15.68  #52
| 65>   H  19.38  15.2  17.8  #53
| 66>   H  17.84  14.94  18.58  #54
| 67>   H  18.96  17.37  17.46  #55
| 68>   H  17.75  17.22  18.72  #56
| 69>   H  17.07  17.99  16.24  #57
| 70>   H  15.92  17.24  17.37  #58
| 71>   H  17.05  16.26  14.87  #59
| 72>   H  15.71  15.48  15.71  #60
| 73>   C  19.83  18.59  20.42  #61
| 74>   C  18.66  18.58  21.44  #62
| 75>   C  18.64  17.22  22.19  #63
| 76>   C  19.98  16.55  21.84  #64
| 77>   C  20.67  17.38  20.75  #65
| 78>   H  20.42  19.52  20.36  #66
| 79>   H  19.35  18.44  19.44  #67
| 80>   H  17.76  18.64  20.89  #68
| 81>   H  18.68  19.42  22.15  #69
| 82>   H  17.86  16.55  21.83  #70
| 83>   H  18.43  17.35  23.24  #71
| 84>   H  19.84  15.5  21.53  #72
| 85>   H  20.48  16.57  22.81  #73
| 86>   H  20.58  16.68  19.86  #74
| 87>   H  21.66  17.51  21.04  #75
| 88>   C  13.13  20.31  12.31  #76
| 89>   C  14.42  20.14  11.45  #77
| 90>   C  15.12  18.92  12.04  #78
| 91>   C  14.5  18.6  13.45  #79
| 92>   C  13.18  19.44  13.64  #80
| 93>   H  12.29  19.89  11.76  #81
| 94>   H  12.92  21.34  12.51  #82
| 95>   H  15.05  21.03  11.54  #83
| 96>   H  14.14  20.06  10.31  #84
| 97>   H  16.16  19.23  12.15  #85
| 98>   H  15.17  18.06  11.4  #86
| 99>   H  15.28  18.81  14.19  #87
|100>   H  14.23  17.53  13.47  #88
|101>   H  13.31  20.1  14.52  #89
|102>   H  12.36  18.82  13.81  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     22.220000   19.900000   15.310000
  C     21.590000   20.900000   14.380000
  C     20.140000   21.200000   14.920000
  C     19.770000   20.100000   15.920000
  C     20.970000   19.120000   16.000000
  H     22.840000   20.480000   16.040000
  H     22.890000   19.230000   14.770000
  H     21.570000   20.590000   13.340000
  H     22.110000   21.840000   14.310000
  H     19.410000   21.420000   14.130000
  H     20.200000   22.070000   15.470000
  H     18.900000   19.500000   15.580000
  H     19.580000   20.600000   16.940000
  H     20.880000   18.130000   15.700000
  H     21.180000   18.990000   17.120000
  C     13.150000   17.100000   18.250000
  C     13.800000   18.280000   19.030000
  C     14.680000   17.750000   20.190000
  C     14.790000   16.280000   19.970000
  C     13.850000   15.820000   18.730000
  H     13.340000   17.130000   17.200000
  H     12.090000   17.070000   18.440000
  H     13.120000   19.070000   19.420000
  H     14.490000   18.780000   18.320000
  H     14.300000   17.860000   21.190000
  H     15.650000   18.270000   20.190000
  H     14.700000   15.730000   20.870000
  H     15.810000   16.010000   19.660000
  H     13.100000   15.040000   19.040000
  H     14.510000   15.520000   17.930000
  C     15.290000   22.270000   19.540000
  C     16.500000   21.540000   20.260000
  C     17.570000   21.420000   19.190000
  C     16.910000   21.620000   17.800000
  C     15.700000   22.470000   18.100000
  H     15.140000   23.300000   19.890000
  H     14.300000   21.700000   19.540000
  H     16.240000   20.580000   20.710000
  H     16.860000   22.150000   21.110000
  H     18.010000   20.390000   19.140000
  H     18.460000   22.030000   19.370000
  H     16.520000   20.640000   17.400000
  H     17.520000   22.060000   16.960000
  H     14.960000   22.240000   17.310000
  H     15.950000   23.510000   17.880000
  C     17.820000   14.880000   16.340000
  C     18.340000   15.350000   17.670000
  C     18.040000   16.820000   17.780000
  C     16.880000   17.080000   16.800000
  C     16.730000   15.930000   15.870000
  H     17.390000   13.900000   16.340000
  H     18.680000   14.830000   15.680000
  H     19.380000   15.200000   17.800000
  H     17.840000   14.940000   18.580000
  H     18.960000   17.370000   17.460000
  H     17.750000   17.220000   18.720000
  H     17.070000   17.990000   16.240000
  H     15.920000   17.240000   17.370000
  H     17.050000   16.260000   14.870000
  H     15.710000   15.480000   15.710000
  C     19.830000   18.590000   20.420000
  C     18.660000   18.580000   21.440000
  C     18.640000   17.220000   22.190000
  C     19.980000   16.550000   21.840000
  C     20.670000   17.380000   20.750000
  H     20.420000   19.520000   20.360000
  H     19.350000   18.440000   19.440000
  H     17.760000   18.640000   20.890000
  H     18.680000   19.420000   22.150000
  H     17.860000   16.550000   21.830000
  H     18.430000   17.350000   23.240000
  H     19.840000   15.500000   21.530000
  H     20.480000   16.570000   22.810000
  H     20.580000   16.680000   19.860000
  H     21.660000   17.510000   21.040000
  C     13.130000   20.310000   12.310000
  C     14.420000   20.140000   11.450000
  C     15.120000   18.920000   12.040000
  C     14.500000   18.600000   13.450000
  C     13.180000   19.440000   13.640000
  H     12.290000   19.890000   11.760000
  H     12.920000   21.340000   12.510000
  H     15.050000   21.030000   11.540000
  H     14.140000   20.060000   10.310000
  H     16.160000   19.230000   12.150000
  H     15.170000   18.060000   11.400000
  H     15.280000   18.810000   14.190000
  H     14.230000   17.530000   13.470000
  H     13.310000   20.100000   14.520000
  H     12.360000   18.820000   13.810000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   41.989715   37.605550   28.931707
   1 C     6.0000    0    12.011   40.799187   39.495276   27.174262
   2 C     6.0000    0    12.011   38.059084   40.062194   28.194714
   3 C     6.0000    0    12.011   37.359886   37.983495   30.084440
   4 C     6.0000    0    12.011   39.627557   36.131564   30.235618
   5 H     1.0000    0     1.008   43.161345   38.701591   30.311207
   6 H     1.0000    0     1.008   43.255831   36.339434   27.911255
   7 H     1.0000    0     1.008   40.761393   38.909461   25.208947
   8 H     1.0000    0     1.008   41.781845   41.271619   27.041981
   9 H     1.0000    0     1.008   36.679584   40.477934   26.701830
  10 H     1.0000    0     1.008   38.172468   41.706256   29.234063
  11 H     1.0000    0     1.008   35.715824   36.849660   29.441933
  12 H     1.0000    0     1.008   37.000838   38.928358   32.011961
  13 H     1.0000    0     1.008   39.457482   34.260735   29.668700
  14 H     1.0000    0     1.008   40.024400   35.885899   32.352111
  15 C     6.0000    0    12.011   24.849899   32.314317   34.487502
  16 C     6.0000    0    12.011   26.078221   34.544194   35.961488
  17 C     6.0000    0    12.011   27.741180   33.542639   38.153571
  18 C     6.0000    0    12.011   27.949050   30.764741   37.737831
  19 C     6.0000    0    12.011   26.172707   29.895467   35.394570
  20 H     1.0000    0     1.008   25.208947   32.371009   32.503290
  21 H     1.0000    0     1.008   22.846789   32.257625   34.846550
  22 H     1.0000    0     1.008   24.793207   36.037077   36.698482
  23 H     1.0000    0     1.008   27.382132   35.489057   34.619783
  24 H     1.0000    0     1.008   27.023084   33.750509   40.043297
  25 H     1.0000    0     1.008   29.574214   34.525296   38.153571
  26 H     1.0000    0     1.008   27.778974   29.725392   39.438584
  27 H     1.0000    0     1.008   29.876570   30.254515   37.152016
  28 H     1.0000    0     1.008   24.755412   28.421481   35.980386
  29 H     1.0000    0     1.008   27.419926   29.328550   33.882790
  30 C     6.0000    0    12.011   28.893913   42.084201   36.925249
  31 C     6.0000    0    12.011   31.180481   40.704701   38.285851
  32 C     6.0000    0    12.011   33.202488   40.477934   36.263845
  33 C     6.0000    0    12.011   31.955269   40.855879   33.637125
  34 C     6.0000    0    12.011   29.668700   42.462146   34.204043
  35 H     1.0000    0     1.008   28.610454   44.030619   37.586653
  36 H     1.0000    0     1.008   27.023084   41.007057   36.925249
  37 H     1.0000    0     1.008   30.689152   38.890564   39.136228
  38 H     1.0000    0     1.008   31.860783   41.857434   39.892119
  39 H     1.0000    0     1.008   34.033968   38.531516   36.169358
  40 H     1.0000    0     1.008   34.884344   41.630667   36.603995
  41 H     1.0000    0     1.008   31.218276   39.003947   32.881235
  42 H     1.0000    0     1.008   33.108002   41.687359   32.049755
  43 H     1.0000    0     1.008   28.270303   42.027509   32.711159
  44 H     1.0000    0     1.008   30.141132   44.427461   33.788303
  45 C     6.0000    0    12.011   33.674920   28.119125   30.878125
  46 C     6.0000    0    12.011   34.657577   29.007296   33.391461
  47 C     6.0000    0    12.011   34.090659   31.785194   33.599331
  48 C     6.0000    0    12.011   31.898577   32.276522   31.747399
  49 C     6.0000    0    12.011   31.615118   30.103337   29.989954
  50 H     1.0000    0     1.008   32.862337   26.267193   30.878125
  51 H     1.0000    0     1.008   35.300084   28.024639   29.630906
  52 H     1.0000    0     1.008   36.622892   28.723837   33.637125
  53 H     1.0000    0     1.008   33.712714   28.232508   35.111112
  54 H     1.0000    0     1.008   35.829207   32.824543   32.994618
  55 H     1.0000    0     1.008   33.542639   32.541084   35.375673
  56 H     1.0000    0     1.008   32.257625   33.996173   30.689152
  57 H     1.0000    0     1.008   30.084440   32.578879   32.824543
  58 H     1.0000    0     1.008   32.219831   30.726947   28.100228
  59 H     1.0000    0     1.008   29.687598   29.252961   29.687598
  60 C     6.0000    0    12.011   37.473269   35.130009   38.588208
  61 C     6.0000    0    12.011   35.262290   35.111112   40.515728
  62 C     6.0000    0    12.011   35.224495   32.541084   41.933023
  63 C     6.0000    0    12.011   37.756728   31.274968   41.271619
  64 C     6.0000    0    12.011   39.060639   32.843440   39.211817
  65 H     1.0000    0     1.008   38.588208   36.887454   38.474824
  66 H     1.0000    0     1.008   36.566201   34.846550   36.736276
  67 H     1.0000    0     1.008   33.561536   35.224495   39.476379
  68 H     1.0000    0     1.008   35.300084   36.698482   41.857434
  69 H     1.0000    0     1.008   33.750509   31.274968   41.252722
  70 H     1.0000    0     1.008   34.827653   32.786748   43.917235
  71 H     1.0000    0     1.008   37.492166   29.290755   40.685804
  72 H     1.0000    0     1.008   38.701591   31.312762   43.104653
  73 H     1.0000    0     1.008   38.890564   31.520632   37.529961
  74 H     1.0000    0     1.008   40.931468   33.089105   39.759838
  75 C     6.0000    0    12.011   24.812104   38.380338   23.262529
  76 C     6.0000    0    12.011   27.249851   38.059084   21.637364
  77 C     6.0000    0    12.011   28.572659   35.753618   22.752303
  78 C     6.0000    0    12.011   27.401029   35.148906   25.416817
  79 C     6.0000    0    12.011   24.906590   36.736276   25.775864
  80 H     1.0000    0     1.008   23.224734   37.586653   22.223179
  81 H     1.0000    0     1.008   24.415262   40.326756   23.640474
  82 H     1.0000    0     1.008   28.440378   39.740941   21.807440
  83 H     1.0000    0     1.008   26.720728   37.907906   19.483076
  84 H     1.0000    0     1.008   30.537974   36.339434   22.960173
  85 H     1.0000    0     1.008   28.667145   34.128454   21.542878
  86 H     1.0000    0     1.008   28.875015   35.545749   26.815214
  87 H     1.0000    0     1.008   26.890803   33.126899   25.454611
  88 H     1.0000    0     1.008   25.152255   37.983495   27.438823
  89 H     1.0000    0     1.008   23.357015   35.564646   26.097118

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.503928189775     0.00000000     0.00000000
 C      2   1   0     1.576102788526   107.46257917     0.00000000
 C      3   2   1     1.531959529492   108.00924525   344.15206407
 C      4   3   2     1.551386476672   107.48291731   359.73161239
 H      1   2   3     1.119687456391   106.89921738   263.69609512
 H      1   2   3     1.090596167241   111.07907230   146.68899192
 H      2   1   3     1.085403150908   114.22519230   235.81072872
 H      2   1   3     1.076522178127   114.73771916   119.45552099
 H      3   2   1     1.097907099895   113.78550338   212.55992983
 H      3   2   1     1.031018913503   106.84883343    97.54317170
 H      4   3   2     1.110180165559   112.17405469   243.24416189
 H      4   3   2     1.151737817387   107.83159813   119.30781450
 H      5   4   3     1.038364097993   121.35431952   243.72162779
 H      5   4   3     1.146908889145   105.28300667   130.32663268
 C     12   4   3     6.778746196753   137.34498149   225.65077677
 C     16  12   4     1.556695217440    64.83666607    19.63186717
 C     17  16  12     1.549483785007   110.66934156   264.28582349
 C     18  17  16     1.490436177768   105.59110747    10.66609047
 C     16  12   4     1.535838533180    91.80870355   272.17273146
 H     16  12   4     1.067473653071    56.74548090   166.02843575
 H     16  12   4     1.077311468425   156.05486076   102.59154534
 H     17  16  12     1.112924076476   117.29245175   138.23589705
 H     17  16  12     1.109143813939   106.30349812    19.26366730
 H     18  17  16     1.075406899736   117.41771386   253.67992094
 H     18  17  16     1.100590750461   109.81193173   133.55278475
 H     19  18  17     1.058583959826   112.37508062   221.83683300
 H     19  18  17     1.099727238910   110.62262323   109.77798288
 H     20  16  12     1.125610945220   111.09478222   193.26459791
 H     20  16  12     1.079629566101   106.17821745   318.66994476
 C     24  17  16     3.782657795783   109.93970815   161.08834009
 C     31  24  17     1.586001261034    83.28694847    91.00576646
 C     32  31  24     1.517959156236   104.72415103    82.73348164
 C     33  32  31     1.551676512679   108.74967652   342.24260991
 C     34  33  32     1.508840614512   103.62713469    26.20340853
 H     31  24  17     1.098134782256   159.93319314   305.32506630
 H     31  24  17     1.142365965880    49.93593887   319.19269934
 H     32  31  24     1.091650127101   114.21728126   318.73654705
 H     32  31  24     1.106435718874   110.07368487   201.92025498
 H     33  32  31     1.121160113454   112.37690660   227.40831610
 H     33  32  31     1.093892133622   114.42072269   112.26564696
 H     34  33  32     1.128051417268   110.65409413   272.48713447
 H     34  33  32     1.127519401163   119.18002034   150.40990456
 H     35  34  33     1.106616464725   106.09519780   207.02061703
 H     35  34  33     1.092016483392   108.23193593    98.23016578
 C     30  20  16     3.727438798961   155.04680307   113.55207542
 C     46  30  20     1.503396155376    82.88289678   359.75920770
 C     47  46  30     1.504327092091   107.52985716   290.97752688
 C     48  47  46     1.540649213806   105.57794216    22.06030714
 C     49  48  47     1.486573240712   110.08189593   344.97459594
 H     46  30  20     1.070186899565    78.48812555   117.32621637
 H     46  30  20     1.085218871933   166.18085789   227.94649939
 H     47  46  30     1.058772874605   113.83363017   170.14417860
 H     47  46  30     1.116333283567   116.83428301    44.96634159
 H     48  47  46     1.118615215344   107.18907169   263.94481820
 H     48  47  46     1.061932201226   119.16086865   142.38657657
 H     49  48  47     1.085264944610   109.74996342   223.65106391
 H     49  48  47     1.127874106450   110.08022858   106.24683749
 H     50  49  48     1.100590750461   107.88642634   250.10333751
 H     50  49  48     1.126277052949   119.29726203   130.94790975
 C     40  33  32     2.861957372149   143.84526639   283.20965450
 C     61  40  33     1.552224210609    79.54935599    72.67826535
 C     62  61  40     1.553222456701   109.42963960   151.99452646
 C     63  62  61     1.538505768595   105.08479111    12.26847509
 C     61  40  33     1.509503229543   162.90208391   182.33412007
 H     61  40  33     1.102995920210    77.61599784   312.47117019
 H     61  40  33     1.101498978665    53.88668244   189.80224586
 H     62  61  40     1.056456340792   107.43719841    36.31881874
 H     62  61  40     1.100045453606   113.92252889   276.80285039
 H     63  62  61     1.089449402221   112.83903735   256.87439919
 H     63  62  61     1.078656571852   111.53184101   139.14807169
 H     64  63  62     1.103720979233   111.57440544   227.78610645
 H     64  63  62     1.091466902842   100.88490667   112.18596533
 H     65  61  40     1.135869710838   106.17710866     8.13735142
 H     65  61  40     1.039759587597   119.37974329   135.48666120
 C     44  35  34     5.663373552928   156.51644936   341.30309770
 C     76  44  35     1.559679454247   104.87405118   345.12507733
 C     77  76  44     1.525286858266   104.68307807    72.42635578
 C     78  77  76     1.573181489848   109.17894057   344.69817371
 C     79  78  77     1.576102788526   109.25081878    11.95969115
 H     76  44  35     1.088347371017   145.79849195   152.41230431
 H     76  44  35     1.070046727952    64.55581125   237.79207915
 H     77  76  44     1.094120651482   110.01251755   313.38011470
 H     77  76  44     1.176605286407   110.17119002   197.13394283
 H     78  77  76     1.090779537762   104.43348720   227.00640704
 H     78  77  76     1.073172865852   115.57362428   113.31096007
 H     79  78  77     1.095490757606   106.60843077   247.87899562
 H     79  78  77     1.103720979233   108.04987502   129.26529197
 H     80  79  78     1.107655181002   108.36357323   240.53533030
 H     80  79  78     1.041969289375   111.20081562   121.36902723

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.842012403759     0.00000000     0.00000000
 C      2   1   0     2.978402629224   107.46257917     0.00000000
 C      3   2   1     2.894983958990   108.00924525   344.15206407
 C      4   3   2     2.931695568779   107.48291731   359.73161239
 H      1   2   3     2.115902648166   106.89921738   263.69609512
 H      1   2   3     2.060928078789   111.07907230   146.68899192
 H      2   1   3     2.051114700110   114.22519230   235.81072872
 H      2   1   3     2.034332093753   114.73771916   119.45552099
 H      3   2   1     2.074743739289   113.78550338   212.55992983
 H      3   2   1     1.948343385413   106.84883343    97.54317170
 H      4   3   2     2.097936472217   112.17405469   243.24416189
 H      4   3   2     2.176469052942   107.83159813   119.30781450
 H      5   4   3     1.962223772502   121.35431952   243.72162779
 H      5   4   3     2.167343701044   105.28300667   130.32663268
 C     12   4   3    12.809973843224   137.34498149   225.65077677
 C     16  12   4     2.941727634946    64.83666607    19.63186717
 C     17  16  12     2.928100002615   110.66934156   264.28582349
 C     18  17  16     2.816516196070   105.59110747    10.66609047
 C     16  12   4     2.902314213633    91.80870355   272.17273146
 H     16  12   4     2.017232859480    56.74548090   166.02843575
 H     16  12   4     2.035823636256   156.05486076   102.59154534
 H     17  16  12     2.103121712387   117.29245175   138.23589705
 H     17  16  12     2.095978051478   106.30349812    19.26366730
 H     18  17  16     2.032224523031   117.41771386   253.67992094
 H     18  17  16     2.079815103898   109.81193173   133.55278475
 H     19  18  17     2.000433773832   112.37508062   221.83683300
 H     19  18  17     2.078183303553   110.62262323   109.77798288
 H     20  16  12     2.127096419811   111.09478222   193.26459791
 H     20  16  12     2.040204206016   106.17821745   318.66994476
 C     24  17  16     7.148187292373   109.93970815   161.08834009
 C     31  24  17     2.997108031407    83.28694847    91.00576646
 C     32  31  24     2.868527087764   104.72415103    82.73348164
 C     33  32  31     2.932243657402   108.74967652   342.24260991
 C     34  33  32     2.851295541165   103.62713469    26.20340853
 H     31  24  17     2.075173996597   159.93319314   305.32506630
 H     31  24  17     2.158758820225    49.93593887   319.19269934
 H     32  31  24     2.062919774282   114.21728126   318.73654705
 H     32  31  24     2.090860493460   110.07368487   201.92025498
 H     33  32  31     2.118685566704   112.37690660   227.40831610
 H     33  32  31     2.067156552596   114.42072269   112.26564696
 H     34  33  32     2.131708243618   110.65409413   272.48713447
 H     34  33  32     2.130702878882   119.18002034   150.40990456
 H     35  34  33     2.091202053618   106.09519780   207.02061703
 H     35  34  33     2.063612087339   108.23193593    98.23016578
 C     30  20  16     7.043838510989   155.04680307   113.55207542
 C     46  30  20     2.841007004451    82.88289678   359.75920770
 C     47  46  30     2.842766219891   107.52985716   290.97752688
 C     48  47  46     2.911405082534   105.57794216    22.06030714
 C     49  48  47     2.809216302961   110.08189593   344.97459594
 H     46  30  20     2.022360152288    78.48812555   117.32621637
 H     46  30  20     2.050766463317   166.18085789   227.94649939
 H     47  46  30     2.000790771029   113.83363017   170.14417860
 H     47  46  30     2.109564180123   116.83428301    44.96634159
 H     48  47  46     2.113876406238   107.18907169   263.94481820
 H     48  47  46     2.006761033109   119.16086865   142.38657657
 H     49  48  47     2.050853528059   109.74996342   223.65106391
 H     49  48  47     2.131373174731   110.08022858   106.24683749
 H     50  49  48     2.079815103898   107.88642634   250.10333751
 H     50  49  48     2.128355180994   119.29726203   130.94790975
 C     40  33  32     5.408315640319   143.84526639   283.20965450
 C     61  40  33     2.933278656493    79.54935599    72.67826535
 C     62  61  40     2.935165068221   109.42963960   151.99452646
 C     63  62  61     2.907354558103   105.08479111    12.26847509
 C     61  40  33     2.852547702105   162.90208391   182.33412007
 H     61  40  33     2.084360216029    77.61599784   312.47117019
 H     61  40  33     2.081531406471    53.88668244   189.80224586
 H     62  61  40     1.996413156542   107.43719841    36.31881874
 H     62  61  40     2.078784642181   113.92252889   276.80285039
 H     63  62  61     2.058761006962   112.83903735   256.87439919
 H     63  62  61     2.038365513355   111.53184101   139.14807169
 H     64  63  62     2.085730379015   111.57440544   227.78610645
 H     64  63  62     2.062573530611   100.88490667   112.18596533
 H     65  61  40     2.146482677301   106.17710866     8.13735142
 H     65  61  40     1.964860865677   119.37974329   135.48666120
 C     44  35  34    10.702225009126   156.51644936   341.30309770
 C     76  44  35     2.947367025230   104.87405118   345.12507733
 C     77  76  44     2.882374437793   104.68307807    72.42635578
 C     78  77  76     2.972882174767   109.17894057   344.69817371
 C     79  78  77     2.978402629224   109.25081878    11.95969115
 H     76  44  35     2.056678469796   145.79849195   152.41230431
 H     76  44  35     2.022095266327    64.55581125   237.79207915
 H     77  76  44     2.067588388769   110.01251755   313.38011470
 H     77  76  44     2.223461759032   110.17119002   197.13394283
 H     78  77  76     2.061274598855   104.43348720   227.00640704
 H     78  77  76     2.028002810815   115.57362428   113.31096007
 H     79  78  77     2.070177514117   106.60843077   247.87899562
 H     79  78  77     2.085730379015   108.04987502   129.26529197
 H     80  79  78     2.093164942912   108.36357323   240.53533030
 H     80  79  78     1.969036596875   111.20081562   121.36902723

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.8 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     93534
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    169328
          la=0 lb=0:  32748 shell pairs
          la=1 lb=0:  29480 shell pairs
          la=1 lb=1:   6668 shell pairs
          la=2 lb=0:  10915 shell pairs
          la=2 lb=1:   4834 shell pairs
          la=2 lb=2:    896 shell pairs
          la=3 lb=0:   4933 shell pairs
          la=3 lb=1:   2153 shell pairs
          la=3 lb=2:    746 shell pairs
          la=3 lb=3:    161 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3123.681692214761 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 129.6 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            ....   3123.6816922148 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 4.775e-05
Time for diagonalization                   ...    0.246 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.213 sec
Total time needed                          ...    0.469 sec

Time for model grid setup =    0.917 sec

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

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

Total number of grid points                  ...    46554
Total number of batches                      ...      783
Average number of points per batch           ...       59
Average number of grid points per atom       ...      517
UseSFitting                                  ... on

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

Total number of grid points                  ...    94664
Total number of batches                      ...     1518
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1052
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                  ...   203792
Total number of batches                      ...     3231
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2264
UseSFitting                                  ... on

Time for X-Grid setup             =    4.391 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4505797900   0.000000000000 0.04301156  0.00043168  0.2185100 0.7000
  1  -1170.0807615321  -0.630181742014 0.03447625  0.00034575  0.1628331 0.7000
                               ***Turning on DIIS***
  2  -1170.4530650442  -0.372303512186 0.02539693  0.00023280  0.1208247 0.7000
  3  -1174.7723161545  -4.319251110255 0.06414670  0.00051964  0.0890854 0.0000
  4  -1171.0084120624   3.763904092083 0.00510288  0.00009328  0.0075178 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  -1171.24352944  -0.2351173788  0.000871  0.000871  0.002594  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.21654239   0.0269870528  0.000394  0.000478  0.003148  0.000038
  7  -1171.21667307  -0.0001306856  0.000119  0.000260  0.000806  0.000015
  8  -1171.21669336  -0.0000202858  0.000042  0.000039  0.000362  0.000004
  9  -1171.21669466  -0.0000013020  0.000012  0.000013  0.000042  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.461582800 Eh
New exchange energy                            =   -177.461595107 Eh
Exchange energy change after final integration =     -0.000012308 Eh
Total energy after final integration           =  -1171.216706946 Eh
Final COS-X integration done in                =    47.356 sec

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

Total Energy       :        -1171.21670695 Eh          -31870.42686 eV

Components:
Nuclear Repulsion  :         3123.68169221 Eh           84999.70015 eV
Electronic Energy  :        -4294.89839916 Eh         -116870.12700 eV
One Electron Energy:        -7800.24971175 Eh         -212255.58552 eV
Two Electron Energy:         3505.35131259 Eh           95385.45852 eV
Max COSX asymmetry :            0.00000513 Eh               0.00014 eV

Virial components:
Potential Energy   :        -2341.49427596 Eh          -63715.29847 eV
Kinetic Energy     :         1170.27756902 Eh           31844.87161 eV
Virial Ratio       :            2.00080249


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

  Last Energy change         ...    2.3621e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.4425e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0176e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.8578e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.8233e-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     -11.221634      -305.3562 
   1   2.0000     -11.220715      -305.3312 
   2   2.0000     -11.218725      -305.2770 
   3   2.0000     -11.217851      -305.2532 
   4   2.0000     -11.217832      -305.2527 
   5   2.0000     -11.217691      -305.2489 
   6   2.0000     -11.217045      -305.2313 
   7   2.0000     -11.216052      -305.2043 
   8   2.0000     -11.215635      -305.1929 
   9   2.0000     -11.214888      -305.1726 
  10   2.0000     -11.213662      -305.1393 
  11   2.0000     -11.213219      -305.1272 
  12   2.0000     -11.211909      -305.0916 
  13   2.0000     -11.210005      -305.0397 
  14   2.0000     -11.209405      -305.0234 
  15   2.0000     -11.209201      -305.0179 
  16   2.0000     -11.208224      -304.9913 
  17   2.0000     -11.207498      -304.9715 
  18   2.0000     -11.207112      -304.9610 
  19   2.0000     -11.206179      -304.9356 
  20   2.0000     -11.205854      -304.9268 
  21   2.0000     -11.205555      -304.9187 
  22   2.0000     -11.204952      -304.9022 
  23   2.0000     -11.204632      -304.8935 
  24   2.0000     -11.204567      -304.8918 
  25   2.0000     -11.204525      -304.8906 
  26   2.0000     -11.203868      -304.8727 
  27   2.0000     -11.203635      -304.8664 
  28   2.0000     -11.203286      -304.8569 
  29   2.0000     -11.200643      -304.7850 
  30   2.0000      -1.119282       -30.4572 
  31   2.0000      -1.108657       -30.1681 
  32   2.0000      -1.106954       -30.1217 
  33   2.0000      -1.102865       -30.0105 
  34   2.0000      -1.099151       -29.9094 
  35   2.0000      -1.094014       -29.7696 
  36   2.0000      -0.975515       -26.5451 
  37   2.0000      -0.972205       -26.4550 
  38   2.0000      -0.964912       -26.2566 
  39   2.0000      -0.963875       -26.2284 
  40   2.0000      -0.962828       -26.1999 
  41   2.0000      -0.959279       -26.1033 
  42   2.0000      -0.958938       -26.0940 
  43   2.0000      -0.956461       -26.0266 
  44   2.0000      -0.949540       -25.8383 
  45   2.0000      -0.948967       -25.8227 
  46   2.0000      -0.947025       -25.7699 
  47   2.0000      -0.944049       -25.6889 
  48   2.0000      -0.778361       -21.1803 
  49   2.0000      -0.777150       -21.1473 
  50   2.0000      -0.775846       -21.1118 
  51   2.0000      -0.774912       -21.0864 
  52   2.0000      -0.771690       -20.9988 
  53   2.0000      -0.771146       -20.9840 
  54   2.0000      -0.768402       -20.9093 
  55   2.0000      -0.767271       -20.8785 
  56   2.0000      -0.763227       -20.7685 
  57   2.0000      -0.762945       -20.7608 
  58   2.0000      -0.760421       -20.6921 
  59   2.0000      -0.752676       -20.4814 
  60   2.0000      -0.669524       -18.2187 
  61   2.0000      -0.660760       -17.9802 
  62   2.0000      -0.652143       -17.7457 
  63   2.0000      -0.648537       -17.6476 
  64   2.0000      -0.645762       -17.5721 
  65   2.0000      -0.644569       -17.5396 
  66   2.0000      -0.643668       -17.5151 
  67   2.0000      -0.641875       -17.4663 
  68   2.0000      -0.632509       -17.2115 
  69   2.0000      -0.631777       -17.1915 
  70   2.0000      -0.630401       -17.1541 
  71   2.0000      -0.627759       -17.0822 
  72   2.0000      -0.587561       -15.9883 
  73   2.0000      -0.575408       -15.6576 
  74   2.0000      -0.574719       -15.6389 
  75   2.0000      -0.572469       -15.5777 
  76   2.0000      -0.572204       -15.5704 
  77   2.0000      -0.570644       -15.5280 
  78   2.0000      -0.566745       -15.4219 
  79   2.0000      -0.566395       -15.4124 
  80   2.0000      -0.564837       -15.3700 
  81   2.0000      -0.562355       -15.3025 
  82   2.0000      -0.561054       -15.2671 
  83   2.0000      -0.556080       -15.1317 
  84   2.0000      -0.495645       -13.4872 
  85   2.0000      -0.491224       -13.3669 
  86   2.0000      -0.488286       -13.2869 
  87   2.0000      -0.486864       -13.2482 
  88   2.0000      -0.485070       -13.1994 
  89   2.0000      -0.483499       -13.1567 
  90   2.0000      -0.482957       -13.1419 
  91   2.0000      -0.480451       -13.0737 
  92   2.0000      -0.478977       -13.0336 
  93   2.0000      -0.476482       -12.9657 
  94   2.0000      -0.474672       -12.9165 
  95   2.0000      -0.472941       -12.8694 
  96   2.0000      -0.471916       -12.8415 
  97   2.0000      -0.464847       -12.6491 
  98   2.0000      -0.461678       -12.5629 
  99   2.0000      -0.460692       -12.5361 
 100   2.0000      -0.459601       -12.5064 
 101   2.0000      -0.459567       -12.5055 
 102   2.0000      -0.456361       -12.4182 
 103   2.0000      -0.455013       -12.3815 
 104   2.0000      -0.454847       -12.3770 
 105   2.0000      -0.453916       -12.3517 
 106   2.0000      -0.452179       -12.3044 
 107   2.0000      -0.449520       -12.2321 
 108   2.0000      -0.447781       -12.1848 
 109   2.0000      -0.445456       -12.1215 
 110   2.0000      -0.443649       -12.0723 
 111   2.0000      -0.439774       -11.9669 
 112   2.0000      -0.439426       -11.9574 
 113   2.0000      -0.437869       -11.9150 
 114   2.0000      -0.437404       -11.9024 
 115   2.0000      -0.432878       -11.7792 
 116   2.0000      -0.432527       -11.7697 
 117   2.0000      -0.431630       -11.7453 
 118   2.0000      -0.429292       -11.6816 
 119   2.0000      -0.424188       -11.5427 
 120   0.0000       0.100115         2.7243 
 121   0.0000       0.118621         3.2278 
 122   0.0000       0.123002         3.3471 
 123   0.0000       0.128219         3.4890 
 124   0.0000       0.139377         3.7926 
 125   0.0000       0.142334         3.8731 
 126   0.0000       0.145242         3.9522 
 127   0.0000       0.148906         4.0519 
 128   0.0000       0.153443         4.1754 
 129   0.0000       0.157097         4.2748 
 130   0.0000       0.163972         4.4619 
 131   0.0000       0.166789         4.5386 
 132   0.0000       0.167520         4.5584 
 133   0.0000       0.171548         4.6681 
 134   0.0000       0.172209         4.6861 
 135   0.0000       0.180488         4.9113 
 136   0.0000       0.181709         4.9446 
 137   0.0000       0.184114         5.0100 
 138   0.0000       0.185116         5.0373 
 139   0.0000       0.189722         5.1626 
 140   0.0000       0.190107         5.1731 
 141   0.0000       0.193311         5.2603 
 142   0.0000       0.196326         5.3423 
 143   0.0000       0.199500         5.4287 
 144   0.0000       0.200442         5.4543 
 145   0.0000       0.201650         5.4872 
 146   0.0000       0.209234         5.6936 
 147   0.0000       0.212082         5.7711 
 148   0.0000       0.216335         5.8868 
 149   0.0000       0.217951         5.9307 
 150   0.0000       0.220939         6.0121 
 151   0.0000       0.224227         6.1015 
 152   0.0000       0.226873         6.1735 
 153   0.0000       0.227659         6.1949 
 154   0.0000       0.232400         6.3239 
 155   0.0000       0.235906         6.4193 
 156   0.0000       0.239392         6.5142 
 157   0.0000       0.240659         6.5487 
 158   0.0000       0.245126         6.6702 
 159   0.0000       0.249190         6.7808 
 160   0.0000       0.251362         6.8399 
 161   0.0000       0.256168         6.9707 
 162   0.0000       0.258480         7.0336 
 163   0.0000       0.261373         7.1123 
 164   0.0000       0.264655         7.2016 
 165   0.0000       0.266559         7.2534 
 166   0.0000       0.267980         7.2921 
 167   0.0000       0.269399         7.3307 
 168   0.0000       0.271860         7.3977 
 169   0.0000       0.276939         7.5359 
 170   0.0000       0.277940         7.5631 
 171   0.0000       0.280603         7.6356 
 172   0.0000       0.282474         7.6865 
 173   0.0000       0.285766         7.7761 
 174   0.0000       0.288188         7.8420 
 175   0.0000       0.291432         7.9303 
 176   0.0000       0.292944         7.9714 
 177   0.0000       0.294259         8.0072 
 178   0.0000       0.294917         8.0251 
 179   0.0000       0.296630         8.0717 
 180   0.0000       0.300478         8.1764 
 181   0.0000       0.304174         8.2770 
 182   0.0000       0.306204         8.3322 
 183   0.0000       0.306959         8.3528 
 184   0.0000       0.308169         8.3857 
 185   0.0000       0.310461         8.4481 
 186   0.0000       0.313757         8.5378 
 187   0.0000       0.316823         8.6212 
 188   0.0000       0.321312         8.7434 
 189   0.0000       0.324976         8.8430 
 190   0.0000       0.331681         9.0255 
 191   0.0000       0.332142         9.0381 
 192   0.0000       0.334382         9.0990 
 193   0.0000       0.337742         9.1904 
 194   0.0000       0.340223         9.2579 
 195   0.0000       0.342070         9.3082 
 196   0.0000       0.343840         9.3564 
 197   0.0000       0.348994         9.4966 
 198   0.0000       0.350603         9.5404 
 199   0.0000       0.355085         9.6624 
 200   0.0000       0.356201         9.6927 
 201   0.0000       0.359597         9.7851 
 202   0.0000       0.364693         9.9238 
 203   0.0000       0.366777         9.9805 
 204   0.0000       0.371857        10.1187 
 205   0.0000       0.374645        10.1946 
 206   0.0000       0.378879        10.3098 
 207   0.0000       0.382123        10.3981 
 208   0.0000       0.385569        10.4919 
 209   0.0000       0.387295        10.5388 
 210   0.0000       0.389092        10.5877 
 211   0.0000       0.390689        10.6312 
 212   0.0000       0.396863        10.7992 
 213   0.0000       0.400361        10.8944 
 214   0.0000       0.402822        10.9613 
 215   0.0000       0.404848        11.0165 
 216   0.0000       0.405618        11.0374 
 217   0.0000       0.410314        11.1652 
 218   0.0000       0.412070        11.2130 
 219   0.0000       0.417356        11.3568 
 220   0.0000       0.421649        11.4737 
 221   0.0000       0.425689        11.5836 
 222   0.0000       0.433068        11.7844 
 223   0.0000       0.434458        11.8222 
 224   0.0000       0.436475        11.8771 
 225   0.0000       0.441274        12.0077 
 226   0.0000       0.443778        12.0758 
 227   0.0000       0.447167        12.1680 
 228   0.0000       0.449821        12.2403 
 229   0.0000       0.456355        12.4180 
 230   0.0000       0.460710        12.5366 
 231   0.0000       0.465332        12.6623 
 232   0.0000       0.466132        12.6841 
 233   0.0000       0.473477        12.8840 
 234   0.0000       0.475013        12.9258 
 235   0.0000       0.477952        13.0057 
 236   0.0000       0.483107        13.1460 
 237   0.0000       0.486566        13.2401 
 238   0.0000       0.488825        13.3016 
 239   0.0000       0.495902        13.4942 
 240   0.0000       0.499340        13.5877 
 241   0.0000       0.499734        13.5985 
 242   0.0000       0.506695        13.7879 
 243   0.0000       0.508088        13.8258 
 244   0.0000       0.510150        13.8819 
 245   0.0000       0.515383        14.0243 
 246   0.0000       0.516502        14.0547 
 247   0.0000       0.518130        14.0990 
 248   0.0000       0.520360        14.1597 
 249   0.0000       0.521645        14.1947 
 250   0.0000       0.528086        14.3699 
 251   0.0000       0.528846        14.3906 
 252   0.0000       0.532430        14.4881 
 253   0.0000       0.534363        14.5407 
 254   0.0000       0.540189        14.6993 
 255   0.0000       0.542891        14.7728 
 256   0.0000       0.544333        14.8121 
 257   0.0000       0.549704        14.9582 
 258   0.0000       0.550498        14.9798 
 259   0.0000       0.552734        15.0407 
 260   0.0000       0.556286        15.1373 
 261   0.0000       0.559496        15.2247 
 262   0.0000       0.560571        15.2539 
 263   0.0000       0.561516        15.2796 
 264   0.0000       0.565940        15.4000 
 265   0.0000       0.569543        15.4981 
 266   0.0000       0.572719        15.5845 
 267   0.0000       0.573113        15.5952 
 268   0.0000       0.577778        15.7221 
 269   0.0000       0.578925        15.7533 
 270   0.0000       0.583770        15.8852 
 271   0.0000       0.584872        15.9152 
 272   0.0000       0.586389        15.9564 
 273   0.0000       0.589038        16.0285 
 274   0.0000       0.591108        16.0849 
 275   0.0000       0.593530        16.1508 
 276   0.0000       0.595504        16.2045 
 277   0.0000       0.599102        16.3024 
 278   0.0000       0.600304        16.3351 
 279   0.0000       0.602775        16.4023 
 280   0.0000       0.603348        16.4179 
 281   0.0000       0.605183        16.4679 
 282   0.0000       0.607310        16.5257 
 283   0.0000       0.609057        16.5733 
 284   0.0000       0.609950        16.5976 
 285   0.0000       0.613694        16.6995 
 286   0.0000       0.613988        16.7075 
 287   0.0000       0.617536        16.8040 
 288   0.0000       0.618764        16.8374 
 289   0.0000       0.623067        16.9545 
 290   0.0000       0.624976        17.0065 
 291   0.0000       0.625644        17.0246 
 292   0.0000       0.627450        17.0738 
 293   0.0000       0.629819        17.1382 
 294   0.0000       0.630586        17.1591 
 295   0.0000       0.632367        17.2076 
 296   0.0000       0.634985        17.2788 
 297   0.0000       0.636924        17.3316 
 298   0.0000       0.638813        17.3830 
 299   0.0000       0.642669        17.4879 
 300   0.0000       0.643300        17.5051 
 301   0.0000       0.648953        17.6589 
 302   0.0000       0.650919        17.7124 
 303   0.0000       0.652050        17.7432 
 304   0.0000       0.653356        17.7787 
 305   0.0000       0.658534        17.9196 
 306   0.0000       0.661306        17.9950 
 307   0.0000       0.665729        18.1154 
 308   0.0000       0.667650        18.1677 
 309   0.0000       0.669285        18.2122 
 310   0.0000       0.670923        18.2567 
 311   0.0000       0.675694        18.3866 
 312   0.0000       0.679858        18.4999 
 313   0.0000       0.681812        18.5530 
 314   0.0000       0.683295        18.5934 
 315   0.0000       0.687020        18.6948 
 316   0.0000       0.689105        18.7515 
 317   0.0000       0.691000        18.8031 
 318   0.0000       0.694008        18.8849 
 319   0.0000       0.697469        18.9791 
 320   0.0000       0.699504        19.0345 
 321   0.0000       0.700899        19.0724 
 322   0.0000       0.704566        19.1722 
 323   0.0000       0.707332        19.2475 
 324   0.0000       0.708252        19.2725 
 325   0.0000       0.711663        19.3653 
 326   0.0000       0.714881        19.4529 
 327   0.0000       0.716284        19.4911 
 328   0.0000       0.718777        19.5589 
 329   0.0000       0.721441        19.6314 
 330   0.0000       0.722169        19.6512 
 331   0.0000       0.724825        19.7235 
 332   0.0000       0.732010        19.9190 
 333   0.0000       0.733029        19.9467 
 334   0.0000       0.737403        20.0658 
 335   0.0000       0.739966        20.1355 
 336   0.0000       0.741307        20.1720 
 337   0.0000       0.744899        20.2697 
 338   0.0000       0.747566        20.3423 
 339   0.0000       0.750147        20.4125 
 340   0.0000       0.753145        20.4941 
 341   0.0000       0.754982        20.5441 
 342   0.0000       0.758067        20.6280 
 343   0.0000       0.759524        20.6677 
 344   0.0000       0.762527        20.7494 
 345   0.0000       0.770267        20.9600 
 346   0.0000       0.773778        21.0556 
 347   0.0000       0.775114        21.0919 
 348   0.0000       0.778874        21.1942 
 349   0.0000       0.783802        21.3283 
 350   0.0000       0.785758        21.3816 
 351   0.0000       0.790212        21.5028 
 352   0.0000       0.790898        21.5214 
 353   0.0000       0.802086        21.8259 
 354   0.0000       0.808956        22.0128 
 355   0.0000       0.810627        22.0583 
 356   0.0000       0.813760        22.1435 
 357   0.0000       0.822057        22.3693 
 358   0.0000       0.825515        22.4634 
 359   0.0000       0.827354        22.5134 
 360   0.0000       0.831996        22.6398 
 361   0.0000       0.835652        22.7392 
 362   0.0000       0.841419        22.8962 
 363   0.0000       0.846782        23.0421 
 364   0.0000       0.848831        23.0979 
 365   0.0000       0.851590        23.1729 
 366   0.0000       0.855966        23.2920 
 367   0.0000       0.861404        23.4400 
 368   0.0000       0.865951        23.5637 
 369   0.0000       0.873504        23.7692 
 370   0.0000       0.876214        23.8430 
 371   0.0000       0.880200        23.9515 
 372   0.0000       0.882987        24.0273 
 373   0.0000       0.890474        24.2310 
 374   0.0000       0.891962        24.2715 
 375   0.0000       0.901837        24.5402 
 376   0.0000       0.903608        24.5884 
 377   0.0000       0.907904        24.7053 
 378   0.0000       0.912021        24.8174 
 379   0.0000       0.915742        24.9186 
 380   0.0000       0.923602        25.1325 
 381   0.0000       0.929751        25.2998 
 382   0.0000       0.936528        25.4842 
 383   0.0000       0.940873        25.6024 
 384   0.0000       0.944790        25.7090 
 385   0.0000       0.950781        25.8721 
 386   0.0000       0.954857        25.9830 
 387   0.0000       0.960947        26.1487 
 388   0.0000       0.968025        26.3413 
 389   0.0000       0.969986        26.3947 
 390   0.0000       0.974317        26.5125 
 391   0.0000       0.982729        26.7414 
 392   0.0000       0.995551        27.0903 
 393   0.0000       1.016415        27.6581 
 394   0.0000       1.028940        27.9989 
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 847   0.0000       3.108197        84.5783 
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 849   0.0000       3.120690        84.9183 
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 875   0.0000       3.242202        88.2248 
 876   0.0000       3.245685        88.3196 
 877   0.0000       3.252710        88.5107 
 878   0.0000       3.268675        88.9452 
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 936   0.0000       3.491320        95.0036 
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 940   0.0000       3.513670        95.6118 
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 948   0.0000       3.548650        96.5637 
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 955   0.0000       3.574751        97.2739 
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 964   0.0000       3.607458        98.1639 
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 967   0.0000       3.619703        98.4971 
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 974   0.0000       3.643150        99.1351 
 975   0.0000       3.644649        99.1760 
 976   0.0000       3.650401        99.3325 
 977   0.0000       3.656963        99.5110 
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 1007   0.0000       3.764636       102.4409 
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 1022   0.0000       3.833293       104.3092 
 1023   0.0000       3.835056       104.3572 
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 1025   0.0000       3.843555       104.5885 
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 1027   0.0000       3.860175       105.0407 
 1028   0.0000       3.861482       105.0763 
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 1036   0.0000       3.890578       105.8680 
 1037   0.0000       3.894438       105.9730 
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 1040   0.0000       3.902884       106.2029 
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 1047   0.0000       3.957060       107.6771 
 1048   0.0000       3.962228       107.8177 
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 1052   0.0000       3.992069       108.6297 
 1053   0.0000       4.003515       108.9412 
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 1056   0.0000       4.023784       109.4927 
 1057   0.0000       4.026825       109.5755 
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 1060   0.0000       4.043751       110.0361 
 1061   0.0000       4.049701       110.1980 
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 1063   0.0000       4.064601       110.6034 
 1064   0.0000       4.070540       110.7650 
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 1066   0.0000       4.077988       110.9677 
 1067   0.0000       4.078301       110.9762 
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 1069   0.0000       4.099840       111.5623 
 1070   0.0000       4.103079       111.6504 
 1071   0.0000       4.123237       112.1990 
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 1075   0.0000       4.135870       112.5428 
 1076   0.0000       4.140898       112.6796 
 1077   0.0000       4.143529       112.7512 
 1078   0.0000       4.158793       113.1665 
 1079   0.0000       4.161140       113.2304 
 1080   0.0000       4.167520       113.4040 
 1081   0.0000       4.176599       113.6510 
 1082   0.0000       4.181499       113.7844 
 1083   0.0000       4.184645       113.8700 
 1084   0.0000       4.190424       114.0272 
 1085   0.0000       4.194511       114.1385 
 1086   0.0000       4.202935       114.3677 
 1087   0.0000       4.207331       114.4873 
 1088   0.0000       4.210492       114.5733 
 1089   0.0000       4.217256       114.7574 
 1090   0.0000       4.217582       114.7663 
 1091   0.0000       4.221621       114.8761 
 1092   0.0000       4.225648       114.9857 
 1093   0.0000       4.227715       115.0420 
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 1096   0.0000       4.242030       115.4315 
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 1098   0.0000       4.250134       115.6520 
 1099   0.0000       4.252750       115.7232 
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 1105   0.0000       4.275440       116.3406 
 1106   0.0000       4.278920       116.4353 
 1107   0.0000       4.285976       116.6273 
 1108   0.0000       4.288245       116.6891 
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 1114   0.0000       4.322272       117.6150 
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 1117   0.0000       4.339600       118.0865 
 1118   0.0000       4.344787       118.2277 
 1119   0.0000       4.347281       118.2955 
 1120   0.0000       4.353506       118.4649 
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 1122   0.0000       4.360164       118.6461 
 1123   0.0000       4.365712       118.7971 
 1124   0.0000       4.372394       118.9789 
 1125   0.0000       4.380419       119.1973 
 1126   0.0000       4.381209       119.2187 
 1127   0.0000       4.385075       119.3239 
 1128   0.0000       4.400654       119.7479 
 1129   0.0000       4.411696       120.0484 
 1130   0.0000       4.412690       120.0754 
 1131   0.0000       4.415776       120.1594 
 1132   0.0000       4.424177       120.3880 
 1133   0.0000       4.432819       120.6231 
 1134   0.0000       4.437040       120.7380 
 1135   0.0000       4.441571       120.8613 
 1136   0.0000       4.453842       121.1952 
 1137   0.0000       4.456250       121.2607 
 1138   0.0000       4.457229       121.2874 
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 1140   0.0000       4.472765       121.7101 
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 1144   0.0000       4.502245       122.5123 
 1145   0.0000       4.506690       122.6333 
 1146   0.0000       4.509552       122.7111 
 1147   0.0000       4.522492       123.0633 
 1148   0.0000       4.534027       123.3772 
 1149   0.0000       4.538697       123.5042 
 1150   0.0000       4.547643       123.7477 
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 1153   0.0000       4.553955       123.9194 
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 1157   0.0000       4.584870       124.7606 
 1158   0.0000       4.592930       124.9800 
 1159   0.0000       4.595441       125.0483 
 1160   0.0000       4.602643       125.2443 
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 1163   0.0000       4.616656       125.6256 
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 1166   0.0000       4.636122       126.1553 
 1167   0.0000       4.640049       126.2621 
 1168   0.0000       4.642365       126.3252 
 1169   0.0000       4.647040       126.4524 
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 1176   0.0000       4.708022       128.1118 
 1177   0.0000       4.717873       128.3798 
 1178   0.0000       4.722642       128.5096 
 1179   0.0000       4.725776       128.5949 
 1180   0.0000       4.737896       128.9247 
 1181   0.0000       4.750997       129.2812 
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 1183   0.0000       4.764441       129.6470 
 1184   0.0000       4.772778       129.8739 
 1185   0.0000       4.774311       129.9156 
 1186   0.0000       4.779876       130.0670 
 1187   0.0000       4.782115       130.1280 
 1188   0.0000       4.784021       130.1798 
 1189   0.0000       4.790081       130.3447 
 1190   0.0000       4.792849       130.4201 
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 1193   0.0000       4.810030       130.8876 
 1194   0.0000       4.820784       131.1802 
 1195   0.0000       4.830857       131.4543 
 1196   0.0000       4.838355       131.6583 
 1197   0.0000       4.845531       131.8536 
 1198   0.0000       4.852023       132.0302 
 1199   0.0000       4.869951       132.5181 
 1200   0.0000       4.873803       132.6229 
 1201   0.0000       4.880008       132.7918 
 1202   0.0000       4.890699       133.0827 
 1203   0.0000       4.926091       134.0458 
 1204   0.0000       4.941674       134.4698 
 1205   0.0000       4.943121       134.5092 
 1206   0.0000       4.944473       134.5459 
 1207   0.0000       4.965460       135.1170 
 1208   0.0000       4.978694       135.4772 
 1209   0.0000       5.026637       136.7817 
 1210   0.0000       5.033565       136.9703 
 1211   0.0000       5.037905       137.0884 
 1212   0.0000       5.044116       137.2574 
 1213   0.0000       5.052643       137.4894 
 1214   0.0000       5.060511       137.7035 
 1215   0.0000       5.071470       138.0017 
 1216   0.0000       5.097915       138.7213 
 1217   0.0000       5.115240       139.1928 
 1218   0.0000       5.119187       139.3001 
 1219   0.0000       5.120650       139.3400 
 1220   0.0000       5.133056       139.6775 
 1221   0.0000       5.171172       140.7147 
 1222   0.0000       5.171621       140.7270 
 1223   0.0000       5.181938       141.0077 
 1224   0.0000       5.202774       141.5747 
 1225   0.0000       5.206987       141.6893 
 1226   0.0000       5.218096       141.9916 
 1227   0.0000       5.223150       142.1291 
 1228   0.0000       5.231907       142.3674 
 1229   0.0000       5.234272       142.4318 
 1230   0.0000       5.241554       142.6299 
 1231   0.0000       5.253964       142.9676 
 1232   0.0000       5.261169       143.1637 
 1233   0.0000       5.263776       143.2346 
 1234   0.0000       5.272441       143.4704 
 1235   0.0000       5.277143       143.5984 
 1236   0.0000       5.284782       143.8062 
 1237   0.0000       5.289793       143.9426 
 1238   0.0000       5.296037       144.1125 
 1239   0.0000       5.300739       144.2404 
 1240   0.0000       5.302498       144.2883 
 1241   0.0000       5.311734       144.5396 
 1242   0.0000       5.324295       144.8814 
 1243   0.0000       5.329414       145.0207 
 1244   0.0000       5.339730       145.3014 
 1245   0.0000       5.340205       145.3144 
 1246   0.0000       5.353861       145.6860 
 1247   0.0000       5.369821       146.1203 
 1248   0.0000       5.392528       146.7381 
 1249   0.0000       5.397792       146.8814 
 1250   0.0000       5.406445       147.1168 
 1251   0.0000       5.414647       147.3400 
 1252   0.0000       5.420793       147.5073 
 1253   0.0000       5.430764       147.7786 
 1254   0.0000       5.433365       147.8494 
 1255   0.0000       5.440669       148.0481 
 1256   0.0000       5.454933       148.4363 
 1257   0.0000       5.460453       148.5865 
 1258   0.0000       5.467866       148.7882 
 1259   0.0000       5.494512       149.5133 
 1260   0.0000      23.277169       633.4040 
 1261   0.0000      23.329736       634.8344 
 1262   0.0000      23.338150       635.0633 
 1263   0.0000      23.371116       635.9604 
 1264   0.0000      23.409668       637.0094 
 1265   0.0000      23.428603       637.5247 
 1266   0.0000      23.512246       639.8007 
 1267   0.0000      23.564339       641.2183 
 1268   0.0000      23.579202       641.6227 
 1269   0.0000      23.589069       641.8912 
 1270   0.0000      23.598678       642.1527 
 1271   0.0000      23.604589       642.3135 
 1272   0.0000      23.613407       642.5535 
 1273   0.0000      23.623953       642.8405 
 1274   0.0000      23.631316       643.0408 
 1275   0.0000      23.649876       643.5458 
 1276   0.0000      23.652503       643.6173 
 1277   0.0000      23.658668       643.7851 
 1278   0.0000      23.666281       643.9922 
 1279   0.0000      23.671669       644.1388 
 1280   0.0000      23.675970       644.2559 
 1281   0.0000      23.686207       644.5345 
 1282   0.0000      23.701392       644.9477 
 1283   0.0000      23.711264       645.2163 
 1284   0.0000      23.716291       645.3531 
 1285   0.0000      23.737936       645.9421 
 1286   0.0000      23.745809       646.1563 
 1287   0.0000      23.773577       646.9119 
 1288   0.0000      23.803953       647.7385 
 1289   0.0000      23.816192       648.0715 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.143729
   1 C :   -0.153135
   2 C :   -0.178182
   3 C :   -0.133976
   4 C :   -0.213808
   5 H :    0.084925
   6 H :    0.087059
   7 H :    0.079316
   8 H :    0.078851
   9 H :    0.092703
  10 H :    0.076025
  11 H :    0.064052
  12 H :    0.080976
  13 H :    0.104114
  14 H :    0.076805
  15 C :   -0.145772
  16 C :   -0.189750
  17 C :   -0.131882
  18 C :   -0.189722
  19 C :   -0.135068
  20 H :    0.084634
  21 H :    0.088202
  22 H :    0.099772
  23 H :    0.085038
  24 H :    0.085004
  25 H :    0.039126
  26 H :    0.095489
  27 H :    0.053027
  28 H :    0.097265
  29 H :    0.072358
  30 C :   -0.157823
  31 C :   -0.163199
  32 C :   -0.178095
  33 C :   -0.171178
  34 C :   -0.145128
  35 H :    0.090478
  36 H :    0.088975
  37 H :    0.098737
  38 H :    0.088978
  39 H :    0.052097
  40 H :    0.091457
  41 H :    0.063107
  42 H :    0.093439
  43 H :    0.079085
  44 H :    0.070490
  45 C :   -0.139850
  46 C :   -0.159609
  47 C :   -0.157563
  48 C :   -0.081226
  49 C :   -0.201036
  50 H :    0.086467
  51 H :    0.082903
  52 H :    0.083714
  53 H :    0.081076
  54 H :    0.057946
  55 H :    0.075019
  56 H :    0.079764
  57 H :    0.000846
  58 H :    0.079414
  59 H :    0.102979
  60 C :   -0.184852
  61 C :   -0.096296
  62 C :   -0.174076
  63 C :   -0.165298
  64 C :   -0.128843
  65 H :    0.096165
  66 H :    0.060933
  67 H :    0.022421
  68 H :    0.089108
  69 H :    0.073547
  70 H :    0.088020
  71 H :    0.084506
  72 H :    0.074776
  73 H :    0.061222
  74 H :    0.096698
  75 C :   -0.138884
  76 C :   -0.180055
  77 C :   -0.165286
  78 C :   -0.159266
  79 C :   -0.181520
  80 H :    0.075532
  81 H :    0.086467
  82 H :    0.081478
  83 H :    0.087156
  84 H :    0.074179
  85 H :    0.090592
  86 H :    0.079392
  87 H :    0.076583
  88 H :    0.079524
  89 H :    0.094098
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.231398
   1 C :   -0.249399
   2 C :   -0.235927
   3 C :   -0.251380
   4 C :   -0.228523
   5 H :    0.125793
   6 H :    0.117892
   7 H :    0.116221
   8 H :    0.116893
   9 H :    0.118426
  10 H :    0.111755
  11 H :    0.124242
  12 H :    0.137392
  13 H :    0.101139
  14 H :    0.127544
  15 C :   -0.244340
  16 C :   -0.236695
  17 C :   -0.258290
  18 C :   -0.242530
  19 C :   -0.220945
  20 H :    0.119344
  21 H :    0.117555
  22 H :    0.121130
  23 H :    0.124411
  24 H :    0.121154
  25 H :    0.120002
  26 H :    0.110679
  27 H :    0.120702
  28 H :    0.122506
  29 H :    0.117952
  30 C :   -0.231155
  31 C :   -0.229825
  32 C :   -0.253218
  33 C :   -0.252898
  34 C :   -0.273688
  35 H :    0.126846
  36 H :    0.128862
  37 H :    0.118527
  38 H :    0.124538
  39 H :    0.130810
  40 H :    0.120179
  41 H :    0.125863
  42 H :    0.125600
  43 H :    0.123324
  44 H :    0.120189
  45 C :   -0.224254
  46 C :   -0.257592
  47 C :   -0.246794
  48 C :   -0.254835
  49 C :   -0.239765
  50 H :    0.117549
  51 H :    0.123607
  52 H :    0.117234
  53 H :    0.129159
  54 H :    0.129115
  55 H :    0.116051
  56 H :    0.119627
  57 H :    0.133304
  58 H :    0.126211
  59 H :    0.121914
  60 C :   -0.250054
  61 C :   -0.234329
  62 C :   -0.238294
  63 C :   -0.243511
  64 C :   -0.243391
  65 H :    0.121249
  66 H :    0.124838
  67 H :    0.108879
  68 H :    0.120281
  69 H :    0.118122
  70 H :    0.114709
  71 H :    0.120341
  72 H :    0.122459
  73 H :    0.136691
  74 H :    0.112440
  75 C :   -0.231930
  76 C :   -0.247580
  77 C :   -0.247990
  78 C :   -0.229993
  79 C :   -0.222439
  80 H :    0.121376
  81 H :    0.111780
  82 H :    0.118530
  83 H :    0.129173
  84 H :    0.122102
  85 H :    0.114017
  86 H :    0.119199
  87 H :    0.120215
  88 H :    0.120051
  89 H :    0.105271

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.789105  s :     2.789105
      pz      :     1.020002  p :     3.025205
      px      :     0.990872
      py      :     1.014331
      dz2     :     0.052197  d :     0.379459
      dxz     :     0.091845
      dyz     :     0.082910
      dx2y2   :     0.049103
      dxy     :     0.103403
      f0      :     0.005567  f :     0.037629
      f+1     :     0.004407
      f-1     :     0.005204
      f+2     :     0.004755
      f-2     :     0.005962
      f+3     :     0.005283
      f-3     :     0.006451
  1 C s       :     2.770852  s :     2.770852
      pz      :     1.014364  p :     3.030063
      px      :     0.997148
      py      :     1.018551
      dz2     :     0.110811  d :     0.408044
      dxz     :     0.063695
      dyz     :     0.058883
      dx2y2   :     0.079532
      dxy     :     0.095123
      f0      :     0.004242  f :     0.040440
      f+1     :     0.005180
      f-1     :     0.006137
      f+2     :     0.008012
      f-2     :     0.004944
      f+3     :     0.007560
      f-3     :     0.004364
  2 C s       :     2.771494  s :     2.771494
      pz      :     1.020075  p :     3.035827
      px      :     0.994845
      py      :     1.020907
      dz2     :     0.053463  d :     0.389234
      dxz     :     0.095066
      dyz     :     0.085804
      dx2y2   :     0.093509
      dxy     :     0.061393
      f0      :     0.005097  f :     0.039372
      f+1     :     0.006162
      f-1     :     0.005130
      f+2     :     0.006451
      f-2     :     0.004084
      f+3     :     0.004981
      f-3     :     0.007466
  3 C s       :     2.787728  s :     2.787728
      pz      :     1.009305  p :     3.026933
      px      :     1.007188
      py      :     1.010439
      dz2     :     0.083047  d :     0.396271
      dxz     :     0.053130
      dyz     :     0.087267
      dx2y2   :     0.069064
      dxy     :     0.103762
      f0      :     0.003943  f :     0.040448
      f+1     :     0.003858
      f-1     :     0.007049
      f+2     :     0.004449
      f-2     :     0.007674
      f+3     :     0.005927
      f-3     :     0.007547
  4 C s       :     2.794828  s :     2.794828
      pz      :     1.014847  p :     3.034501
      px      :     0.998319
      py      :     1.021336
      dz2     :     0.079098  d :     0.364377
      dxz     :     0.056951
      dyz     :     0.046902
      dx2y2   :     0.101066
      dxy     :     0.080360
      f0      :     0.005647  f :     0.034816
      f+1     :     0.003641
      f-1     :     0.002324
      f+2     :     0.003731
      f-2     :     0.006191
      f+3     :     0.007226
      f-3     :     0.006056
  5 H s       :     0.819575  s :     0.819575
      pz      :     0.019981  p :     0.054632
      px      :     0.017227
      py      :     0.017424
  6 H s       :     0.822797  s :     0.822797
      pz      :     0.018488  p :     0.059311
      px      :     0.020304
      py      :     0.020519
  7 H s       :     0.824045  s :     0.824045
      pz      :     0.031888  p :     0.059734
      px      :     0.012891
      py      :     0.014955
  8 H s       :     0.821918  s :     0.821918
      pz      :     0.013611  p :     0.061189
      px      :     0.018044
      py      :     0.029534
  9 H s       :     0.823713  s :     0.823713
      pz      :     0.023371  p :     0.057861
      px      :     0.021353
      py      :     0.013136
 10 H s       :     0.818763  s :     0.818763
      pz      :     0.022564  p :     0.069482
      px      :     0.016833
      py      :     0.030086
 11 H s       :     0.819493  s :     0.819493
      pz      :     0.013379  p :     0.056265
      px      :     0.024610
      py      :     0.018277
 12 H s       :     0.812571  s :     0.812571
      pz      :     0.026889  p :     0.050037
      px      :     0.009683
      py      :     0.013465
 13 H s       :     0.828394  s :     0.828394
      pz      :     0.019138  p :     0.070467
      px      :     0.014589
      py      :     0.036740
 14 H s       :     0.821452  s :     0.821452
      pz      :     0.030001  p :     0.051004
      px      :     0.010896
      py      :     0.010107
 15 C s       :     2.771442  s :     2.771442
      pz      :     1.011558  p :     3.039566
      px      :     1.019471
      py      :     1.008536
      dz2     :     0.107050  d :     0.392657
      dxz     :     0.027417
      dyz     :     0.073718
      dx2y2   :     0.108129
      dxy     :     0.076342
      f0      :     0.004709  f :     0.040675
      f+1     :     0.004001
      f-1     :     0.005152
      f+2     :     0.005749
      f-2     :     0.008050
      f+3     :     0.007205
      f-3     :     0.005808
 16 C s       :     2.784915  s :     2.784915
      pz      :     1.006755  p :     3.024251
      px      :     1.015615
      py      :     1.001881
      dz2     :     0.067750  d :     0.389137
      dxz     :     0.087460
      dyz     :     0.089175
      dx2y2   :     0.048471
      dxy     :     0.096282
      f0      :     0.006797  f :     0.038393
      f+1     :     0.004035
      f-1     :     0.005839
      f+2     :     0.006447
      f-2     :     0.005812
      f+3     :     0.004467
      f-3     :     0.004996
 17 C s       :     2.762956  s :     2.762956
      pz      :     1.006024  p :     3.036791
      px      :     1.006427
      py      :     1.024340
      dz2     :     0.107234  d :     0.414885
      dxz     :     0.054934
      dyz     :     0.077283
      dx2y2   :     0.077358
      dxy     :     0.098075
      f0      :     0.005828  f :     0.043658
      f+1     :     0.006165
      f-1     :     0.005690
      f+2     :     0.008899
      f-2     :     0.003676
      f+3     :     0.005984
      f-3     :     0.007416
 18 C s       :     2.772728  s :     2.772728
      pz      :     1.005169  p :     3.032205
      px      :     1.004306
      py      :     1.022730
      dz2     :     0.073663  d :     0.397708
      dxz     :     0.045921
      dyz     :     0.112149
      dx2y2   :     0.088739
      dxy     :     0.077236
      f0      :     0.005003  f :     0.039888
      f+1     :     0.003704
      f-1     :     0.007787
      f+2     :     0.006745
      f-2     :     0.003570
      f+3     :     0.008286
      f-3     :     0.004793
 19 C s       :     2.794215  s :     2.794215
      pz      :     0.998500  p :     3.023362
      px      :     1.009479
      py      :     1.015384
      dz2     :     0.066366  d :     0.366268
      dxz     :     0.084694
      dyz     :     0.068883
      dx2y2   :     0.054337
      dxy     :     0.091988
      f0      :     0.004268  f :     0.037099
      f+1     :     0.004598
      f-1     :     0.006449
      f+2     :     0.006032
      f-2     :     0.004732
      f+3     :     0.004473
      f-3     :     0.006547
 20 H s       :     0.817994  s :     0.817994
      pz      :     0.034402  p :     0.062663
      px      :     0.014323
      py      :     0.013938
 21 H s       :     0.821773  s :     0.821773
      pz      :     0.013757  p :     0.060672
      px      :     0.033815
      py      :     0.013100
 22 H s       :     0.822985  s :     0.822985
      pz      :     0.014253  p :     0.055885
      px      :     0.019206
      py      :     0.022427
 23 H s       :     0.819065  s :     0.819065
      pz      :     0.020205  p :     0.056524
      px      :     0.020461
      py      :     0.015857
 24 H s       :     0.817733  s :     0.817733
      pz      :     0.031148  p :     0.061113
      px      :     0.016068
      py      :     0.013897
 25 H s       :     0.822924  s :     0.822924
      pz      :     0.011804  p :     0.057073
      px      :     0.029073
      py      :     0.016196
 26 H s       :     0.824315  s :     0.824315
      pz      :     0.029996  p :     0.065006
      px      :     0.015699
      py      :     0.019311
 27 H s       :     0.821451  s :     0.821451
      pz      :     0.014670  p :     0.057847
      px      :     0.029837
      py      :     0.013339
 28 H s       :     0.823298  s :     0.823298
      pz      :     0.012302  p :     0.054196
      px      :     0.020879
      py      :     0.021015
 29 H s       :     0.820147  s :     0.820147
      pz      :     0.025682  p :     0.061901
      px      :     0.021783
      py      :     0.014435
 30 C s       :     2.785939  s :     2.785939
      pz      :     1.019491  p :     3.021629
      px      :     0.992159
      py      :     1.009980
      dz2     :     0.099175  d :     0.384101
      dxz     :     0.077742
      dyz     :     0.074395
      dx2y2   :     0.066346
      dxy     :     0.066443
      f0      :     0.006787  f :     0.039485
      f+1     :     0.009789
      f-1     :     0.006168
      f+2     :     0.005785
      f-2     :     0.003603
      f+3     :     0.002275
      f-3     :     0.005078
 31 C s       :     2.778699  s :     2.778699
      pz      :     1.000377  p :     3.029920
      px      :     1.007420
      py      :     1.022122
      dz2     :     0.066978  d :     0.382392
      dxz     :     0.092596
      dyz     :     0.085934
      dx2y2   :     0.069219
      dxy     :     0.067665
      f0      :     0.005841  f :     0.038815
      f+1     :     0.008717
      f-1     :     0.003628
      f+2     :     0.004557
      f-2     :     0.006834
      f+3     :     0.005302
      f-3     :     0.003935
 32 C s       :     2.774142  s :     2.774142
      pz      :     1.010842  p :     3.029638
      px      :     1.003052
      py      :     1.015744
      dz2     :     0.117634  d :     0.408865
      dxz     :     0.097156
      dyz     :     0.054518
      dx2y2   :     0.044465
      dxy     :     0.095092
      f0      :     0.006639  f :     0.040573
      f+1     :     0.007960
      f-1     :     0.007178
      f+2     :     0.005970
      f-2     :     0.006204
      f+3     :     0.003013
      f-3     :     0.003608
 33 C s       :     2.781260  s :     2.781260
      pz      :     0.988156  p :     3.018748
      px      :     1.016485
      py      :     1.014108
      dz2     :     0.075538  d :     0.411338
      dxz     :     0.107798
      dyz     :     0.077407
      dx2y2   :     0.077308
      dxy     :     0.073286
      f0      :     0.008889  f :     0.041552
      f+1     :     0.006103
      f-1     :     0.005002
      f+2     :     0.003420
      f-2     :     0.006777
      f+3     :     0.007819
      f-3     :     0.003541
 34 C s       :     2.764295  s :     2.764295
      pz      :     1.001992  p :     3.023254
      px      :     1.011255
      py      :     1.010007
      dz2     :     0.096643  d :     0.441403
      dxz     :     0.125500
      dyz     :     0.069461
      dx2y2   :     0.094302
      dxy     :     0.055497
      f0      :     0.007731  f :     0.044737
      f+1     :     0.006781
      f-1     :     0.008464
      f+2     :     0.004815
      f-2     :     0.006388
      f+3     :     0.005932
      f-3     :     0.004626
 35 H s       :     0.815059  s :     0.815059
      pz      :     0.014486  p :     0.058094
      px      :     0.011797
      py      :     0.031812
 36 H s       :     0.819689  s :     0.819689
      pz      :     0.010186  p :     0.051449
      px      :     0.026196
      py      :     0.015066
 37 H s       :     0.821787  s :     0.821787
      pz      :     0.015959  p :     0.059686
      px      :     0.013046
      py      :     0.030682
 38 H s       :     0.819110  s :     0.819110
      pz      :     0.023611  p :     0.056352
      px      :     0.013815
      py      :     0.018926
 39 H s       :     0.814431  s :     0.814431
      pz      :     0.011258  p :     0.054759
      px      :     0.013889
      py      :     0.029612
 40 H s       :     0.820744  s :     0.820744
      pz      :     0.012066  p :     0.059077
      px      :     0.026694
      py      :     0.020317
 41 H s       :     0.821362  s :     0.821362
      pz      :     0.012452  p :     0.052775
      px      :     0.013831
      py      :     0.026493
 42 H s       :     0.820898  s :     0.820898
      pz      :     0.022322  p :     0.053502
      px      :     0.016754
      py      :     0.014426
 43 H s       :     0.820897  s :     0.820897
      pz      :     0.021795  p :     0.055779
      px      :     0.020669
      py      :     0.013315
 44 H s       :     0.821880  s :     0.821880
      pz      :     0.012707  p :     0.057931
      px      :     0.014541
      py      :     0.030684
 45 C s       :     2.768378  s :     2.768378
      pz      :     1.016230  p :     3.021108
      px      :     1.003422
      py      :     1.001456
      dz2     :     0.082467  d :     0.394512
      dxz     :     0.105598
      dyz     :     0.060097
      dx2y2   :     0.079032
      dxy     :     0.067319
      f0      :     0.006588  f :     0.040257
      f+1     :     0.004492
      f-1     :     0.008178
      f+2     :     0.007130
      f-2     :     0.004418
      f+3     :     0.006387
      f-3     :     0.003064
 46 C s       :     2.755696  s :     2.755696
      pz      :     1.003606  p :     3.024827
      px      :     1.006504
      py      :     1.014718
      dz2     :     0.100436  d :     0.431643
      dxz     :     0.067338
      dyz     :     0.102818
      dx2y2   :     0.093345
      dxy     :     0.067706
      f0      :     0.007255  f :     0.045426
      f+1     :     0.007246
      f-1     :     0.006733
      f+2     :     0.005563
      f-2     :     0.005830
      f+3     :     0.008685
      f-3     :     0.004115
 47 C s       :     2.761930  s :     2.761930
      pz      :     1.007391  p :     3.023943
      px      :     1.001816
      py      :     1.014736
      dz2     :     0.080943  d :     0.417395
      dxz     :     0.057256
      dyz     :     0.088915
      dx2y2   :     0.084077
      dxy     :     0.106202
      f0      :     0.004123  f :     0.043526
      f+1     :     0.005837
      f-1     :     0.005024
      f+2     :     0.008496
      f-2     :     0.005543
      f+3     :     0.006183
      f-3     :     0.008319
 48 C s       :     2.761905  s :     2.761905
      pz      :     1.011045  p :     3.023049
      px      :     0.997907
      py      :     1.014096
      dz2     :     0.070914  d :     0.425508
      dxz     :     0.095968
      dyz     :     0.100240
      dx2y2   :     0.100967
      dxy     :     0.057418
      f0      :     0.008640  f :     0.044373
      f+1     :     0.004540
      f-1     :     0.006128
      f+2     :     0.006478
      f-2     :     0.007042
      f+3     :     0.005993
      f-3     :     0.005552
 49 C s       :     2.776389  s :     2.776389
      pz      :     1.014178  p :     3.023478
      px      :     0.996750
      py      :     1.012550
      dz2     :     0.100903  d :     0.398413
      dxz     :     0.046678
      dyz     :     0.078470
      dx2y2   :     0.079830
      dxy     :     0.092531
      f0      :     0.003728  f :     0.041486
      f+1     :     0.005122
      f-1     :     0.007963
      f+2     :     0.004417
      f-2     :     0.008524
      f+3     :     0.004349
      f-3     :     0.007382
 50 H s       :     0.820331  s :     0.820331
      pz      :     0.013207  p :     0.062121
      px      :     0.017303
      py      :     0.031611
 51 H s       :     0.816883  s :     0.816883
      pz      :     0.020152  p :     0.059510
      px      :     0.026263
      py      :     0.013095
 52 H s       :     0.819719  s :     0.819719
      pz      :     0.013701  p :     0.063047
      px      :     0.034555
      py      :     0.014791
 53 H s       :     0.816331  s :     0.816331
      pz      :     0.024356  p :     0.054510
      px      :     0.015455
      py      :     0.014699
 54 H s       :     0.816711  s :     0.816711
      pz      :     0.013093  p :     0.054175
      px      :     0.024979
      py      :     0.016103
 55 H s       :     0.820130  s :     0.820130
      pz      :     0.031092  p :     0.063819
      px      :     0.016181
      py      :     0.016545
 56 H s       :     0.821128  s :     0.821128
      pz      :     0.018533  p :     0.059245
      px      :     0.013640
      py      :     0.027073
 57 H s       :     0.813575  s :     0.813575
      pz      :     0.016065  p :     0.053121
      px      :     0.025934
      py      :     0.011122
 58 H s       :     0.816566  s :     0.816566
      pz      :     0.028538  p :     0.057223
      px      :     0.014343
      py      :     0.014342
 59 H s       :     0.824232  s :     0.824232
      pz      :     0.011289  p :     0.053854
      px      :     0.028779
      py      :     0.013786
 60 C s       :     2.771760  s :     2.771760
      pz      :     1.010473  p :     3.036086
      px      :     1.009531
      py      :     1.016082
      dz2     :     0.091842  d :     0.400235
      dxz     :     0.086387
      dyz     :     0.045876
      dx2y2   :     0.076971
      dxy     :     0.099159
      f0      :     0.003770  f :     0.041972
      f+1     :     0.007403
      f-1     :     0.004456
      f+2     :     0.006348
      f-2     :     0.006957
      f+3     :     0.007332
      f-3     :     0.005707
 61 C s       :     2.772155  s :     2.772155
      pz      :     1.013362  p :     3.030350
      px      :     1.009375
      py      :     1.007614
      dz2     :     0.056214  d :     0.392130
      dxz     :     0.083211
      dyz     :     0.102066
      dx2y2   :     0.095093
      dxy     :     0.055546
      f0      :     0.006342  f :     0.039694
      f+1     :     0.004814
      f-1     :     0.005849
      f+2     :     0.006063
      f-2     :     0.004779
      f+3     :     0.006471
      f-3     :     0.005377
 62 C s       :     2.773128  s :     2.773128
      pz      :     1.013620  p :     3.028883
      px      :     1.011143
      py      :     1.004119
      dz2     :     0.091362  d :     0.395583
      dxz     :     0.059160
      dyz     :     0.058899
      dx2y2   :     0.079251
      dxy     :     0.106911
      f0      :     0.004849  f :     0.040699
      f+1     :     0.002631
      f-1     :     0.004492
      f+2     :     0.006661
      f-2     :     0.008216
      f+3     :     0.007679
      f-3     :     0.006172
 63 C s       :     2.775150  s :     2.775150
      pz      :     1.006343  p :     3.019849
      px      :     1.013797
      py      :     0.999709
      dz2     :     0.091862  d :     0.406695
      dxz     :     0.096989
      dyz     :     0.051031
      dx2y2   :     0.101294
      dxy     :     0.065520
      f0      :     0.005444  f :     0.041817
      f+1     :     0.008084
      f-1     :     0.004312
      f+2     :     0.005445
      f-2     :     0.005433
      f+3     :     0.006601
      f-3     :     0.006497
 64 C s       :     2.763881  s :     2.763881
      pz      :     1.000297  p :     3.025869
      px      :     1.017404
      py      :     1.008168
      dz2     :     0.071670  d :     0.410171
      dxz     :     0.052663
      dyz     :     0.112156
      dx2y2   :     0.103471
      dxy     :     0.070211
      f0      :     0.004798  f :     0.043469
      f+1     :     0.004682
      f-1     :     0.007609
      f+2     :     0.006284
      f-2     :     0.007609
      f+3     :     0.005484
      f-3     :     0.007003
 65 H s       :     0.821909  s :     0.821909
      pz      :     0.011887  p :     0.056842
      px      :     0.017898
      py      :     0.027057
 66 H s       :     0.816499  s :     0.816499
      pz      :     0.029566  p :     0.058663
      px      :     0.016735
      py      :     0.012362
 67 H s       :     0.825959  s :     0.825959
      pz      :     0.020423  p :     0.065161
      px      :     0.029870
      py      :     0.014868
 68 H s       :     0.822420  s :     0.822420
      pz      :     0.020916  p :     0.057300
      px      :     0.012078
      py      :     0.024306
 69 H s       :     0.822677  s :     0.822677
      pz      :     0.015323  p :     0.059200
      px      :     0.023320
      py      :     0.020557
 70 H s       :     0.824350  s :     0.824350
      pz      :     0.033800  p :     0.060941
      px      :     0.013877
      py      :     0.013264
 71 H s       :     0.823382  s :     0.823382
      pz      :     0.012938  p :     0.056277
      px      :     0.012276
      py      :     0.031063
 72 H s       :     0.818259  s :     0.818259
      pz      :     0.029352  p :     0.059282
      px      :     0.017638
      py      :     0.012292
 73 H s       :     0.812160  s :     0.812160
      pz      :     0.022443  p :     0.051149
      px      :     0.010449
      py      :     0.018257
 74 H s       :     0.820240  s :     0.820240
      pz      :     0.017699  p :     0.067319
      px      :     0.034973
      py      :     0.014648
 75 C s       :     2.786930  s :     2.786930
      pz      :     1.003487  p :     3.029413
      px      :     1.010178
      py      :     1.015748
      dz2     :     0.082086  d :     0.379084
      dxz     :     0.096713
      dyz     :     0.063275
      dx2y2   :     0.078084
      dxy     :     0.058926
      f0      :     0.006952  f :     0.036504
      f+1     :     0.005211
      f-1     :     0.004321
      f+2     :     0.004042
      f-2     :     0.007577
      f+3     :     0.002781
      f-3     :     0.005619
 76 C s       :     2.792001  s :     2.792001
      pz      :     0.991047  p :     3.020808
      px      :     1.010164
      py      :     1.019597
      dz2     :     0.106910  d :     0.395060
      dxz     :     0.064829
      dyz     :     0.041885
      dx2y2   :     0.078092
      dxy     :     0.103343
      f0      :     0.003484  f :     0.039711
      f+1     :     0.006220
      f-1     :     0.004253
      f+2     :     0.007404
      f-2     :     0.006286
      f+3     :     0.006457
      f-3     :     0.005607
 77 C s       :     2.777188  s :     2.777188
      pz      :     1.007827  p :     3.035090
      px      :     1.006947
      py      :     1.020315
      dz2     :     0.087144  d :     0.396006
      dxz     :     0.053443
      dyz     :     0.106574
      dx2y2   :     0.095403
      dxy     :     0.053443
      f0      :     0.006444  f :     0.039707
      f+1     :     0.007087
      f-1     :     0.005304
      f+2     :     0.005324
      f-2     :     0.004471
      f+3     :     0.004183
      f-3     :     0.006894
 78 C s       :     2.793578  s :     2.793578
      pz      :     1.006566  p :     3.027543
      px      :     1.006522
      py      :     1.014455
      dz2     :     0.078526  d :     0.372173
      dxz     :     0.108308
      dyz     :     0.042705
      dx2y2   :     0.086468
      dxy     :     0.056166
      f0      :     0.005873  f :     0.036700
      f+1     :     0.004658
      f-1     :     0.006365
      f+2     :     0.004182
      f-2     :     0.005930
      f+3     :     0.005727
      f-3     :     0.003963
 79 C s       :     2.789349  s :     2.789349
      pz      :     1.003328  p :     3.037480
      px      :     1.016353
      py      :     1.017799
      dz2     :     0.077363  d :     0.359530
      dxz     :     0.049579
      dyz     :     0.090960
      dx2y2   :     0.056958
      dxy     :     0.084671
      f0      :     0.004893  f :     0.036081
      f+1     :     0.005476
      f-1     :     0.005511
      f+2     :     0.005626
      f-2     :     0.004597
      f+3     :     0.004778
      f-3     :     0.005199
 80 H s       :     0.818885  s :     0.818885
      pz      :     0.018265  p :     0.059739
      px      :     0.025158
      py      :     0.016316
 81 H s       :     0.825461  s :     0.825461
      pz      :     0.014114  p :     0.062759
      px      :     0.014518
      py      :     0.034127
 82 H s       :     0.823083  s :     0.823083
      pz      :     0.012352  p :     0.058387
      px      :     0.019472
      py      :     0.026563
 83 H s       :     0.824360  s :     0.824360
      pz      :     0.028151  p :     0.046467
      px      :     0.009908
      py      :     0.008408
 84 H s       :     0.819195  s :     0.819195
      pz      :     0.012741  p :     0.058703
      px      :     0.030962
      py      :     0.015000
 85 H s       :     0.823856  s :     0.823856
      pz      :     0.020925  p :     0.062127
      px      :     0.014195
      py      :     0.027007
 86 H s       :     0.821838  s :     0.821838
      pz      :     0.022217  p :     0.058963
      px      :     0.023780
      py      :     0.012966
 87 H s       :     0.822477  s :     0.822477
      pz      :     0.011865  p :     0.057308
      px      :     0.013143
      py      :     0.032300
 88 H s       :     0.823293  s :     0.823293
      pz      :     0.024988  p :     0.056656
      px      :     0.012093
      py      :     0.019575
 89 H s       :     0.826611  s :     0.826611
      pz      :     0.015457  p :     0.068118
      px      :     0.028944
      py      :     0.023717


                      *****************************
                      * 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      6.1437     6.0000    -0.1437     3.9084     3.9084     0.0000
  1 C      6.1531     6.0000    -0.1531     3.8904     3.8904     0.0000
  2 C      6.1782     6.0000    -0.1782     3.9177     3.9177    -0.0000
  3 C      6.1340     6.0000    -0.1340     3.8585     3.8585    -0.0000
  4 C      6.2138     6.0000    -0.2138     3.8984     3.8984     0.0000
  5 H      0.9151     1.0000     0.0849     0.9738     0.9738    -0.0000
  6 H      0.9129     1.0000     0.0871     0.9812     0.9812    -0.0000
  7 H      0.9207     1.0000     0.0793     0.9746     0.9746     0.0000
  8 H      0.9211     1.0000     0.0789     0.9771     0.9771    -0.0000
  9 H      0.9073     1.0000     0.0927     0.9733     0.9733    -0.0000
 10 H      0.9240     1.0000     0.0760     0.9768     0.9768     0.0000
 11 H      0.9359     1.0000     0.0641     0.9877     0.9877    -0.0000
 12 H      0.9190     1.0000     0.0810     0.9783     0.9783     0.0000
 13 H      0.8959     1.0000     0.1041     0.9718     0.9718    -0.0000
 14 H      0.9232     1.0000     0.0768     0.9742     0.9742    -0.0000
 15 C      6.1458     6.0000    -0.1458     3.9029     3.9029    -0.0000
 16 C      6.1897     6.0000    -0.1897     3.8872     3.8872    -0.0000
 17 C      6.1319     6.0000    -0.1319     3.8669     3.8669    -0.0000
 18 C      6.1897     6.0000    -0.1897     3.9014     3.9014    -0.0000
 19 C      6.1351     6.0000    -0.1351     3.8942     3.8942    -0.0000
 20 H      0.9154     1.0000     0.0846     0.9787     0.9787    -0.0000
 21 H      0.9118     1.0000     0.0882     0.9736     0.9736    -0.0000
 22 H      0.9002     1.0000     0.0998     0.9703     0.9703    -0.0000
 23 H      0.9150     1.0000     0.0850     0.9710     0.9710     0.0000
 24 H      0.9150     1.0000     0.0850     0.9748     0.9748    -0.0000
 25 H      0.9609     1.0000     0.0391     0.9817     0.9817    -0.0000
 26 H      0.9045     1.0000     0.0955     0.9768     0.9768     0.0000
 27 H      0.9470     1.0000     0.0530     0.9792     0.9792    -0.0000
 28 H      0.9027     1.0000     0.0973     0.9725     0.9725     0.0000
 29 H      0.9276     1.0000     0.0724     0.9859     0.9859     0.0000
 30 C      6.1578     6.0000    -0.1578     3.9372     3.9372     0.0000
 31 C      6.1632     6.0000    -0.1632     3.9252     3.9252    -0.0000
 32 C      6.1781     6.0000    -0.1781     3.8882     3.8882    -0.0000
 33 C      6.1712     6.0000    -0.1712     3.8936     3.8936    -0.0000
 34 C      6.1451     6.0000    -0.1451     3.8825     3.8825     0.0000
 35 H      0.9095     1.0000     0.0905     0.9750     0.9750     0.0000
 36 H      0.9110     1.0000     0.0890     0.9773     0.9773    -0.0000
 37 H      0.9013     1.0000     0.0987     0.9726     0.9726     0.0000
 38 H      0.9110     1.0000     0.0890     0.9794     0.9794     0.0000
 39 H      0.9479     1.0000     0.0521     0.9772     0.9772    -0.0000
 40 H      0.9085     1.0000     0.0915     0.9737     0.9737     0.0000
 41 H      0.9369     1.0000     0.0631     0.9769     0.9769    -0.0000
 42 H      0.9066     1.0000     0.0934     0.9758     0.9758    -0.0000
 43 H      0.9209     1.0000     0.0791     0.9742     0.9742    -0.0000
 44 H      0.9295     1.0000     0.0705     0.9733     0.9733    -0.0000
 45 C      6.1399     6.0000    -0.1399     3.9412     3.9412    -0.0000
 46 C      6.1596     6.0000    -0.1596     3.8958     3.8958    -0.0000
 47 C      6.1576     6.0000    -0.1576     3.8664     3.8664     0.0000
 48 C      6.0812     6.0000    -0.0812     3.8936     3.8936     0.0000
 49 C      6.2010     6.0000    -0.2010     3.9423     3.9423    -0.0000
 50 H      0.9135     1.0000     0.0865     0.9827     0.9827     0.0000
 51 H      0.9171     1.0000     0.0829     0.9752     0.9752     0.0000
 52 H      0.9163     1.0000     0.0837     0.9817     0.9817    -0.0000
 53 H      0.9189     1.0000     0.0811     0.9722     0.9722    -0.0000
 54 H      0.9421     1.0000     0.0579     0.9876     0.9876    -0.0000
 55 H      0.9250     1.0000     0.0750     0.9816     0.9816     0.0000
 56 H      0.9202     1.0000     0.0798     0.9759     0.9759     0.0000
 57 H      0.9992     1.0000     0.0008     1.0177     1.0177     0.0000
 58 H      0.9206     1.0000     0.0794     0.9753     0.9753     0.0000
 59 H      0.8970     1.0000     0.1030     0.9688     0.9688    -0.0000
 60 C      6.1849     6.0000    -0.1849     3.9118     3.9118    -0.0000
 61 C      6.0963     6.0000    -0.0963     3.8867     3.8867    -0.0000
 62 C      6.1741     6.0000    -0.1741     3.8996     3.8996    -0.0000
 63 C      6.1653     6.0000    -0.1653     3.8774     3.8774    -0.0000
 64 C      6.1288     6.0000    -0.1288     3.9216     3.9216    -0.0000
 65 H      0.9038     1.0000     0.0962     0.9769     0.9769    -0.0000
 66 H      0.9391     1.0000     0.0609     0.9792     0.9792     0.0000
 67 H      0.9776     1.0000     0.0224     0.9870     0.9870     0.0000
 68 H      0.9109     1.0000     0.0891     0.9741     0.9741    -0.0000
 69 H      0.9265     1.0000     0.0735     0.9762     0.9762    -0.0000
 70 H      0.9120     1.0000     0.0880     0.9782     0.9782    -0.0000
 71 H      0.9155     1.0000     0.0845     0.9742     0.9742     0.0000
 72 H      0.9252     1.0000     0.0748     0.9769     0.9769     0.0000
 73 H      0.9388     1.0000     0.0612     0.9761     0.9761    -0.0000
 74 H      0.9033     1.0000     0.0967     0.9773     0.9773     0.0000
 75 C      6.1389     6.0000    -0.1389     3.8713     3.8713    -0.0000
 76 C      6.1801     6.0000    -0.1801     3.8964     3.8964    -0.0000
 77 C      6.1653     6.0000    -0.1653     3.8923     3.8923     0.0000
 78 C      6.1593     6.0000    -0.1593     3.8676     3.8676     0.0000
 79 C      6.1815     6.0000    -0.1815     3.9085     3.9085     0.0000
 80 H      0.9245     1.0000     0.0755     0.9772     0.9772     0.0000
 81 H      0.9135     1.0000     0.0865     0.9766     0.9766     0.0000
 82 H      0.9185     1.0000     0.0815     0.9747     0.9747    -0.0000
 83 H      0.9128     1.0000     0.0872     0.9738     0.9738     0.0000
 84 H      0.9258     1.0000     0.0742     0.9749     0.9749     0.0000
 85 H      0.9094     1.0000     0.0906     0.9739     0.9739     0.0000
 86 H      0.9206     1.0000     0.0794     0.9821     0.9821     0.0000
 87 H      0.9234     1.0000     0.0766     0.9797     0.9797     0.0000
 88 H      0.9205     1.0000     0.0795     0.9784     0.9784     0.0000
 89 H      0.9059     1.0000     0.0941     0.9782     0.9782     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9764 B(  0-C ,  4-C ) :   0.9771 B(  0-C ,  5-H ) :   0.9924 
B(  0-C ,  6-H ) :   0.9908 B(  1-C ,  2-C ) :   0.9702 B(  1-C ,  7-H ) :   0.9914 
B(  1-C ,  8-H ) :   0.9993 B(  2-C ,  3-C ) :   0.9726 B(  2-C ,  9-H ) :   0.9843 
B(  2-C , 10-H ) :   1.0065 B(  3-C ,  4-C ) :   0.9589 B(  3-C , 11-H ) :   0.9883 
B(  3-C , 12-H ) :   0.9913 B(  4-C , 13-H ) :   0.9856 B(  4-C , 14-H ) :   0.9993 
B( 15-C , 16-C ) :   0.9682 B( 15-C , 19-C ) :   0.9804 B( 15-C , 20-H ) :   0.9984 
B( 15-C , 21-H ) :   0.9854 B( 16-C , 17-C ) :   0.9618 B( 16-C , 22-H ) :   0.9823 
B( 16-C , 23-H ) :   1.0003 B( 17-C , 18-C ) :   0.9758 B( 17-C , 24-H ) :   0.9852 
B( 17-C , 25-H ) :   0.9900 B( 18-C , 19-C ) :   0.9597 B( 18-C , 26-H ) :   0.9908 
B( 18-C , 27-H ) :   1.0074 B( 19-C , 28-H ) :   0.9802 B( 19-C , 29-H ) :   1.0005 
B( 30-C , 31-C ) :   0.9877 B( 30-C , 34-C ) :   0.9848 B( 30-C , 35-H ) :   0.9943 
B( 30-C , 36-H ) :   0.9829 B( 31-C , 32-C ) :   0.9666 B( 31-C , 37-H ) :   0.9942 
B( 31-C , 38-H ) :   0.9946 B( 32-C , 33-C ) :   0.9834 B( 32-C , 39-H ) :   0.9966 
B( 32-C , 40-H ) :   0.9850 B( 33-C , 34-C ) :   0.9633 B( 33-C , 41-H ) :   0.9938 
B( 33-C , 42-H ) :   0.9831 B( 34-C , 43-H ) :   0.9915 B( 34-C , 44-H ) :   0.9969 
B( 45-C , 46-C ) :   0.9862 B( 45-C , 49-C ) :   0.9896 B( 45-C , 50-H ) :   0.9934 
B( 45-C , 51-H ) :   0.9936 B( 46-C , 47-C ) :   0.9503 B( 46-C , 52-H ) :   0.9986 
B( 46-C , 53-H ) :   0.9904 B( 47-C , 48-C ) :   0.9557 B( 47-C , 54-H ) :   0.9971 
B( 47-C , 55-H ) :   0.9975 B( 48-C , 49-C ) :   0.9842 B( 48-C , 56-H ) :   0.9960 
B( 48-C , 57-H ) :   0.9931 B( 49-C , 58-H ) :   0.9952 B( 49-C , 59-H ) :   0.9870 
B( 60-C , 61-C ) :   0.9724 B( 60-C , 64-C ) :   0.9777 B( 60-C , 65-H ) :   0.9778 
B( 60-C , 66-H ) :   1.0029 B( 61-C , 62-C ) :   0.9756 B( 61-C , 67-H ) :   0.9998 
B( 61-C , 68-H ) :   0.9822 B( 62-C , 63-C ) :   0.9643 B( 62-C , 69-H ) :   0.9979 
B( 62-C , 70-H ) :   0.9917 B( 63-C , 64-C ) :   0.9742 B( 63-C , 71-H ) :   0.9919 
B( 63-C , 72-H ) :   0.9942 B( 64-C , 73-H ) :   0.9969 B( 64-C , 74-H ) :   0.9901 
B( 75-C , 76-C ) :   0.9680 B( 75-C , 79-C ) :   0.9698 B( 75-C , 80-H ) :   0.9941 
B( 75-C , 81-H ) :   0.9902 B( 76-C , 77-C ) :   0.9752 B( 76-C , 82-H ) :   0.9935 
B( 76-C , 83-H ) :   0.9828 B( 77-C , 78-C ) :   0.9628 B( 77-C , 84-H ) :   1.0004 
B( 77-C , 85-H ) :   0.9868 B( 78-C , 79-C ) :   0.9664 B( 78-C , 86-H ) :   0.9919 
B( 78-C , 87-H ) :   0.9913 B( 79-C , 88-H ) :   0.9920 B( 79-C , 89-H ) :   0.9904 


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

Total SCF time: 0 days 0 hours 4 min 18 sec 

Total time                  ....     258.788 sec
Sum of individual times     ....     254.888 sec  ( 98.5%)

Fock matrix formation       ....     241.167 sec  ( 93.2%)
  Split-RI-J                ....      22.413 sec  (  9.3% of F)
  Chain of spheres X        ....     217.898 sec  ( 90.4% of F)
Diagonalization             ....       2.009 sec  (  0.8%)
Density matrix formation    ....       0.324 sec  (  0.1%)
Population analysis         ....       0.508 sec  (  0.2%)
Initial guess               ....       2.135 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.579 sec  (  0.6%)
SOSCF solution              ....       1.857 sec  (  0.7%)

Maximum memory used throughout the entire SCF-calculation: 312.6 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 (    0.126 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.900 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 (    1.798 sec)
  Aux angular momentum 1               ... done (    2.833 sec)
  Aux angular momentum 2               ... done (    2.963 sec)
  Aux angular momentum 3               ... done (    1.986 sec)
  Aux angular momentum 4               ... done (    0.811 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.635 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4222 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.766 sec

IA-Transformation
Memory available                       ... 4222 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.511 sec

  Phase 2 completed in     7.956 sec
RI-Integral transformation completed in    18.599 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 =  1270.408 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.075353762 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                  ...    24014
Total number of batches                      ...      418
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4094.8 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6517e-01 (  10.2 sec)
     CP-SCF ITERATION   1:   3.5164e-02 (  10.3 sec)
     CP-SCF ITERATION   2:   7.9716e-03 (  10.4 sec)
     CP-SCF ITERATION   3:   1.6141e-03 (  10.5 sec)
     CP-SCF ITERATION   4:   4.8996e-04 (  10.5 sec)
     CP-SCF ITERATION   5:   1.0009e-04 (  10.4 sec)
     CP-SCF ITERATION   6:   3.6750e-05 (  10.7 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

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

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

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

Starting the three-index derivative integrals:

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

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

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

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


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

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

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

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

Total number of grid points                  ...   400392
Total number of batches                      ...     6305
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4449
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 :   -0.151149
   1 C :   -0.161075
   2 C :   -0.185718
   3 C :   -0.141716
   4 C :   -0.222192
   5 H :    0.088726
   6 H :    0.090860
   7 H :    0.083064
   8 H :    0.082717
   9 H :    0.096509
  10 H :    0.079802
  11 H :    0.068157
  12 H :    0.085535
  13 H :    0.107962
  14 H :    0.080823
  15 C :   -0.154127
  16 C :   -0.197757
  17 C :   -0.139316
  18 C :   -0.197472
  19 C :   -0.143377
  20 H :    0.088768
  21 H :    0.092180
  22 H :    0.103929
  23 H :    0.089006
  24 H :    0.089001
  25 H :    0.043271
  26 H :    0.099666
  27 H :    0.056664
  28 H :    0.101221
  29 H :    0.076254
  30 C :   -0.165262
  31 C :   -0.171014
  32 C :   -0.184619
  33 C :   -0.179509
  34 C :   -0.153887
  35 H :    0.094468
  36 H :    0.092602
  37 H :    0.102324
  38 H :    0.092977
  39 H :    0.055723
  40 H :    0.095428
  41 H :    0.067104
  42 H :    0.097621
  43 H :    0.083094
  44 H :    0.074463
  45 C :   -0.147572
  46 C :   -0.167394
  47 C :   -0.165758
  48 C :   -0.088667
  49 C :   -0.209374
  50 H :    0.090262
  51 H :    0.086761
  52 H :    0.087879
  53 H :    0.085011
  54 H :    0.062718
  55 H :    0.079273
  56 H :    0.083361
  57 H :    0.004628
  58 H :    0.083614
  59 H :    0.106750
  60 C :   -0.193127
  61 C :   -0.103546
  62 C :   -0.181448
  63 C :   -0.173522
  64 C :   -0.135914
  65 H :    0.100352
  66 H :    0.063915
  67 H :    0.024724
  68 H :    0.093230
  69 H :    0.077459
  70 H :    0.091887
  71 H :    0.088404
  72 H :    0.078536
  73 H :    0.064991
  74 H :    0.100757
  75 C :   -0.146393
  76 C :   -0.187773
  77 C :   -0.172695
  78 C :   -0.166600
  79 C :   -0.188972
  80 H :    0.079235
  81 H :    0.090291
  82 H :    0.085250
  83 H :    0.090854
  84 H :    0.077997
  85 H :    0.094293
  86 H :    0.083205
  87 H :    0.080347
  88 H :    0.083178
  89 H :    0.097864
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.235078
   1 C :   -0.252542
   2 C :   -0.239223
   3 C :   -0.254888
   4 C :   -0.232583
   5 H :    0.127554
   6 H :    0.119772
   7 H :    0.117921
   8 H :    0.118605
   9 H :    0.120241
  10 H :    0.113350
  11 H :    0.126033
  12 H :    0.139209
  13 H :    0.103086
  14 H :    0.129288
  15 C :   -0.247379
  16 C :   -0.240580
  17 C :   -0.261203
  18 C :   -0.245883
  19 C :   -0.225036
  20 H :    0.121038
  21 H :    0.119323
  22 H :    0.123001
  23 H :    0.126016
  24 H :    0.122837
  25 H :    0.121554
  26 H :    0.112492
  27 H :    0.122252
  28 H :    0.124422
  29 H :    0.119676
  30 C :   -0.234990
  31 C :   -0.233348
  32 C :   -0.256482
  33 C :   -0.256638
  34 C :   -0.276489
  35 H :    0.128584
  36 H :    0.130634
  37 H :    0.120264
  38 H :    0.126332
  39 H :    0.132397
  40 H :    0.121991
  41 H :    0.127479
  42 H :    0.127507
  43 H :    0.124983
  44 H :    0.121786
  45 C :   -0.227746
  46 C :   -0.260414
  47 C :   -0.250218
  48 C :   -0.257809
  49 C :   -0.243563
  50 H :    0.119321
  51 H :    0.125265
  52 H :    0.118931
  53 H :    0.130684
  54 H :    0.130779
  55 H :    0.117724
  56 H :    0.121209
  57 H :    0.134991
  58 H :    0.127866
  59 H :    0.123739
  60 C :   -0.253556
  61 C :   -0.237827
  62 C :   -0.241751
  63 C :   -0.247042
  64 C :   -0.246313
  65 H :    0.123100
  66 H :    0.126239
  67 H :    0.110327
  68 H :    0.122105
  69 H :    0.119757
  70 H :    0.116518
  71 H :    0.122084
  72 H :    0.124075
  73 H :    0.138151
  74 H :    0.114249
  75 C :   -0.235430
  76 C :   -0.251305
  77 C :   -0.251123
  78 C :   -0.233780
  79 C :   -0.226073
  80 H :    0.123065
  81 H :    0.113637
  82 H :    0.120283
  83 H :    0.131029
  84 H :    0.123730
  85 H :    0.115808
  86 H :    0.120989
  87 H :    0.122017
  88 H :    0.121816
  89 H :    0.107179

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.787394  s :     2.787394
      pz      :     1.011467  p :     2.999286
      px      :     0.982221
      py      :     1.005599
      dz2     :     0.057251  d :     0.405061
      dxz     :     0.096919
      dyz     :     0.088147
      dx2y2   :     0.054391
      dxy     :     0.108353
      f0      :     0.006288  f :     0.043338
      f+1     :     0.005128
      f-1     :     0.005943
      f+2     :     0.005528
      f-2     :     0.007209
      f+3     :     0.006029
      f-3     :     0.007214
  1 C s       :     2.769056  s :     2.769056
      pz      :     1.006108  p :     3.003984
      px      :     0.987712
      py      :     1.010165
      dz2     :     0.115293  d :     0.433209
      dxz     :     0.069033
      dyz     :     0.064552
      dx2y2   :     0.084570
      dxy     :     0.099760
      f0      :     0.005184  f :     0.046294
      f+1     :     0.005942
      f-1     :     0.006996
      f+2     :     0.008756
      f-2     :     0.005794
      f+3     :     0.008478
      f-3     :     0.005145
  2 C s       :     2.769724  s :     2.769724
      pz      :     1.011543  p :     3.009454
      px      :     0.985803
      py      :     1.012108
      dz2     :     0.058633  d :     0.414890
      dxz     :     0.099791
      dyz     :     0.091374
      dx2y2   :     0.098649
      dxy     :     0.066443
      f0      :     0.005830  f :     0.045154
      f+1     :     0.006922
      f-1     :     0.005914
      f+2     :     0.007581
      f-2     :     0.004941
      f+3     :     0.005769
      f-3     :     0.008196
  3 C s       :     2.786040  s :     2.786040
      pz      :     1.001104  p :     3.000697
      px      :     0.998383
      py      :     1.001210
      dz2     :     0.087999  d :     0.421925
      dxz     :     0.058451
      dyz     :     0.092535
      dx2y2   :     0.074012
      dxy     :     0.108928
      f0      :     0.004743  f :     0.046226
      f+1     :     0.004583
      f-1     :     0.008009
      f+2     :     0.005202
      f-2     :     0.008511
      f+3     :     0.006722
      f-3     :     0.008458
  4 C s       :     2.793085  s :     2.793085
      pz      :     1.007221  p :     3.008388
      px      :     0.988494
      py      :     1.012673
      dz2     :     0.084637  d :     0.390653
      dxz     :     0.062233
      dyz     :     0.052486
      dx2y2   :     0.105370
      dxy     :     0.085928
      f0      :     0.006505  f :     0.040458
      f+1     :     0.004401
      f-1     :     0.003080
      f+2     :     0.004400
      f-2     :     0.006921
      f+3     :     0.008010
      f-3     :     0.007142
  5 H s       :     0.812252  s :     0.812252
      pz      :     0.021963  p :     0.060194
      px      :     0.019084
      py      :     0.019147
  6 H s       :     0.815421  s :     0.815421
      pz      :     0.020143  p :     0.064808
      px      :     0.022262
      py      :     0.022403
  7 H s       :     0.816714  s :     0.816714
      pz      :     0.034715  p :     0.065365
      px      :     0.014252
      py      :     0.016398
  8 H s       :     0.814558  s :     0.814558
      pz      :     0.014969  p :     0.066837
      px      :     0.019792
      py      :     0.032077
  9 H s       :     0.816399  s :     0.816399
      pz      :     0.025451  p :     0.063359
      px      :     0.023370
      py      :     0.014538
 10 H s       :     0.811403  s :     0.811403
      pz      :     0.024358  p :     0.075248
      px      :     0.018211
      py      :     0.032678
 11 H s       :     0.812010  s :     0.812010
      pz      :     0.014869  p :     0.061957
      px      :     0.026985
      py      :     0.020103
 12 H s       :     0.805152  s :     0.805152
      pz      :     0.029393  p :     0.055639
      px      :     0.011133
      py      :     0.015113
 13 H s       :     0.820960  s :     0.820960
      pz      :     0.020522  p :     0.075954
      px      :     0.015960
      py      :     0.039472
 14 H s       :     0.813933  s :     0.813933
      pz      :     0.032869  p :     0.056779
      px      :     0.012368
      py      :     0.011542
 15 C s       :     2.769742  s :     2.769742
      pz      :     1.003310  p :     3.012874
      px      :     1.011384
      py      :     0.998180
      dz2     :     0.111683  d :     0.418289
      dxz     :     0.033441
      dyz     :     0.078900
      dx2y2   :     0.112608
      dxy     :     0.081657
      f0      :     0.005689  f :     0.046474
      f+1     :     0.004744
      f-1     :     0.005928
      f+2     :     0.006496
      f-2     :     0.008812
      f+3     :     0.008228
      f-3     :     0.006577
 16 C s       :     2.783215  s :     2.783215
      pz      :     0.997699  p :     2.998146
      px      :     1.007226
      py      :     0.993221
      dz2     :     0.072635  d :     0.415046
      dxz     :     0.092816
      dyz     :     0.094359
      dx2y2   :     0.053910
      dxy     :     0.101327
      f0      :     0.007513  f :     0.044173
      f+1     :     0.004894
      f-1     :     0.006602
      f+2     :     0.007224
      f-2     :     0.006976
      f+3     :     0.005259
      f-3     :     0.005704
 17 C s       :     2.761248  s :     2.761248
      pz      :     0.997549  p :     3.009896
      px      :     0.998148
      py      :     1.014199
      dz2     :     0.112110  d :     0.440471
      dxz     :     0.060893
      dyz     :     0.082065
      dx2y2   :     0.082915
      dxy     :     0.102489
      f0      :     0.006680  f :     0.049588
      f+1     :     0.007129
      f-1     :     0.006561
      f+2     :     0.009611
      f-2     :     0.004444
      f+3     :     0.006748
      f-3     :     0.008415
 18 C s       :     2.770971  s :     2.770971
      pz      :     0.996735  p :     3.005630
      px      :     0.996013
      py      :     1.012883
      dz2     :     0.079072  d :     0.423584
      dxz     :     0.052065
      dyz     :     0.116328
      dx2y2   :     0.094240
      dxy     :     0.081878
      f0      :     0.005758  f :     0.045697
      f+1     :     0.004516
      f-1     :     0.008741
      f+2     :     0.007607
      f-2     :     0.004309
      f+3     :     0.009014
      f-3     :     0.005752
 19 C s       :     2.792570  s :     2.792570
      pz      :     0.989845  p :     2.997442
      px      :     1.001082
      py      :     1.006516
      dz2     :     0.071448  d :     0.392302
      dxz     :     0.089985
      dyz     :     0.074071
      dx2y2   :     0.059651
      dxy     :     0.097148
      f0      :     0.005003  f :     0.042722
      f+1     :     0.005521
      f-1     :     0.007134
      f+2     :     0.006763
      f-2     :     0.005703
      f+3     :     0.005338
      f-3     :     0.007260
 20 H s       :     0.810648  s :     0.810648
      pz      :     0.037265  p :     0.068314
      px      :     0.015726
      py      :     0.015324
 21 H s       :     0.814435  s :     0.814435
      pz      :     0.015121  p :     0.066241
      px      :     0.036657
      py      :     0.014463
 22 H s       :     0.815569  s :     0.815569
      pz      :     0.015753  p :     0.061430
      px      :     0.021088
      py      :     0.024589
 23 H s       :     0.811582  s :     0.811582
      pz      :     0.022271  p :     0.062401
      px      :     0.022475
      py      :     0.017656
 24 H s       :     0.810395  s :     0.810395
      pz      :     0.033878  p :     0.066767
      px      :     0.017598
      py      :     0.015291
 25 H s       :     0.815531  s :     0.815531
      pz      :     0.013215  p :     0.062915
      px      :     0.031696
      py      :     0.018004
 26 H s       :     0.816899  s :     0.816899
      pz      :     0.032466  p :     0.070610
      px      :     0.017021
      py      :     0.021122
 27 H s       :     0.813898  s :     0.813898
      pz      :     0.016223  p :     0.063850
      px      :     0.032717
      py      :     0.014910
 28 H s       :     0.815937  s :     0.815937
      pz      :     0.013724  p :     0.059641
      px      :     0.022824
      py      :     0.023093
 29 H s       :     0.812668  s :     0.812668
      pz      :     0.027932  p :     0.067656
      px      :     0.023738
      py      :     0.015987
 30 C s       :     2.784259  s :     2.784259
      pz      :     1.009570  p :     2.995679
      px      :     0.983803
      py      :     1.002306
      dz2     :     0.104162  d :     0.409819
      dxz     :     0.082768
      dyz     :     0.079131
      dx2y2   :     0.071790
      dxy     :     0.071968
      f0      :     0.007787  f :     0.045233
      f+1     :     0.010621
      f-1     :     0.006933
      f+2     :     0.006474
      f-2     :     0.004395
      f+3     :     0.003006
      f-3     :     0.006017
 31 C s       :     2.777028  s :     2.777028
      pz      :     0.991671  p :     3.003458
      px      :     0.997625
      py      :     1.014161
      dz2     :     0.071967  d :     0.408278
      dxz     :     0.098064
      dyz     :     0.091096
      dx2y2   :     0.074334
      dxy     :     0.072817
      f0      :     0.006573  f :     0.044583
      f+1     :     0.009570
      f-1     :     0.004373
      f+2     :     0.005586
      f-2     :     0.007760
      f+3     :     0.006004
      f-3     :     0.004718
 32 C s       :     2.772406  s :     2.772406
      pz      :     1.000507  p :     3.002925
      px      :     0.994360
      py      :     1.008058
      dz2     :     0.121950  d :     0.434678
      dxz     :     0.102644
      dyz     :     0.059615
      dx2y2   :     0.050486
      dxy     :     0.099983
      f0      :     0.007503  f :     0.046473
      f+1     :     0.009141
      f-1     :     0.007881
      f+2     :     0.006789
      f-2     :     0.006944
      f+3     :     0.003814
      f-3     :     0.004401
 33 C s       :     2.779568  s :     2.779568
      pz      :     0.979361  p :     2.992831
      px      :     1.007290
      py      :     1.006180
      dz2     :     0.081192  d :     0.436812
      dxz     :     0.112436
      dyz     :     0.082357
      dx2y2   :     0.082032
      dxy     :     0.078796
      f0      :     0.009684  f :     0.047426
      f+1     :     0.007165
      f-1     :     0.005774
      f+2     :     0.004192
      f-2     :     0.007648
      f+3     :     0.008535
      f-3     :     0.004429
 34 C s       :     2.762469  s :     2.762469
      pz      :     0.992650  p :     2.997137
      px      :     1.002316
      py      :     1.002171
      dz2     :     0.102046  d :     0.466140
      dxz     :     0.129509
      dyz     :     0.074324
      dx2y2   :     0.098895
      dxy     :     0.061367
      f0      :     0.008734  f :     0.050744
      f+1     :     0.007840
      f-1     :     0.009230
      f+2     :     0.005575
      f-2     :     0.007132
      f+3     :     0.006686
      f-3     :     0.005548
 35 H s       :     0.807746  s :     0.807746
      pz      :     0.016007  p :     0.063670
      px      :     0.013199
      py      :     0.034463
 36 H s       :     0.812430  s :     0.812430
      pz      :     0.011534  p :     0.056936
      px      :     0.028665
      py      :     0.016737
 37 H s       :     0.814441  s :     0.814441
      pz      :     0.017606  p :     0.065295
      px      :     0.014519
      py      :     0.033170
 38 H s       :     0.811726  s :     0.811726
      pz      :     0.025923  p :     0.061943
      px      :     0.015337
      py      :     0.020683
 39 H s       :     0.806933  s :     0.806933
      pz      :     0.012734  p :     0.060670
      px      :     0.015616
      py      :     0.032319
 40 H s       :     0.813325  s :     0.813325
      pz      :     0.013495  p :     0.064685
      px      :     0.029109
      py      :     0.022080
 41 H s       :     0.813903  s :     0.813903
      pz      :     0.014104  p :     0.058618
      px      :     0.015423
      py      :     0.029091
 42 H s       :     0.813442  s :     0.813442
      pz      :     0.024539  p :     0.059051
      px      :     0.018552
      py      :     0.015960
 43 H s       :     0.813546  s :     0.813546
      pz      :     0.024011  p :     0.061471
      px      :     0.022748
      py      :     0.014712
 44 H s       :     0.814500  s :     0.814500
      pz      :     0.014190  p :     0.063714
      px      :     0.015986
      py      :     0.033538
 45 C s       :     2.766656  s :     2.766656
      pz      :     1.006933  p :     2.995020
      px      :     0.994963
      py      :     0.993124
      dz2     :     0.087558  d :     0.419997
      dxz     :     0.110173
      dyz     :     0.065280
      dx2y2   :     0.083927
      dxy     :     0.073058
      f0      :     0.007430  f :     0.046073
      f+1     :     0.005439
      f-1     :     0.008964
      f+2     :     0.007860
      f-2     :     0.005272
      f+3     :     0.007238
      f-3     :     0.003871
 46 C s       :     2.753933  s :     2.753933
      pz      :     0.994613  p :     2.998284
      px      :     0.998851
      py      :     1.004820
      dz2     :     0.105648  d :     0.456771
      dxz     :     0.072752
      dyz     :     0.107118
      dx2y2   :     0.098638
      dxy     :     0.072616
      f0      :     0.008107  f :     0.051426
      f+1     :     0.008210
      f-1     :     0.007727
      f+2     :     0.006339
      f-2     :     0.006540
      f+3     :     0.009499
      f-3     :     0.005004
 47 C s       :     2.760221  s :     2.760221
      pz      :     0.998873  p :     2.997177
      px      :     0.993251
      py      :     1.005054
      dz2     :     0.086126  d :     0.443342
      dxz     :     0.063442
      dyz     :     0.093559
      dx2y2   :     0.089664
      dxy     :     0.110551
      f0      :     0.004938  f :     0.049478
      f+1     :     0.006686
      f-1     :     0.005920
      f+2     :     0.009309
      f-2     :     0.006325
      f+3     :     0.007039
      f-3     :     0.009261
 48 C s       :     2.760157  s :     2.760157
      pz      :     1.001784  p :     2.996139
      px      :     0.989084
      py      :     1.005270
      dz2     :     0.075623  d :     0.451160
      dxz     :     0.101255
      dyz     :     0.105578
      dx2y2   :     0.106035
      dxy     :     0.062669
      f0      :     0.009350  f :     0.050353
      f+1     :     0.005341
      f-1     :     0.006938
      f+2     :     0.007809
      f-2     :     0.007871
      f+3     :     0.006740
      f-3     :     0.006303
 49 C s       :     2.774693  s :     2.774693
      pz      :     1.005721  p :     2.997362
      px      :     0.988806
      py      :     1.002835
      dz2     :     0.105486  d :     0.424210
      dxz     :     0.052408
      dyz     :     0.084103
      dx2y2   :     0.084704
      dxy     :     0.097508
      f0      :     0.004573  f :     0.047298
      f+1     :     0.005857
      f-1     :     0.008847
      f+2     :     0.005272
      f-2     :     0.009297
      f+3     :     0.005176
      f-3     :     0.008276
 50 H s       :     0.813007  s :     0.813007
      pz      :     0.014550  p :     0.067671
      px      :     0.018854
      py      :     0.034267
 51 H s       :     0.809585  s :     0.809585
      pz      :     0.022108  p :     0.065150
      px      :     0.028583
      py      :     0.014459
 52 H s       :     0.812369  s :     0.812369
      pz      :     0.015120  p :     0.068700
      px      :     0.037375
      py      :     0.016204
 53 H s       :     0.809048  s :     0.809048
      pz      :     0.026816  p :     0.060269
      px      :     0.017131
      py      :     0.016323
 54 H s       :     0.809119  s :     0.809119
      pz      :     0.014660  p :     0.060102
      px      :     0.027473
      py      :     0.017969
 55 H s       :     0.812590  s :     0.812590
      pz      :     0.033738  p :     0.069686
      px      :     0.017712
      py      :     0.018236
 56 H s       :     0.813734  s :     0.813734
      pz      :     0.020339  p :     0.065058
      px      :     0.015081
      py      :     0.029638
 57 H s       :     0.805902  s :     0.805902
      pz      :     0.017926  p :     0.059106
      px      :     0.028530
      py      :     0.012650
 58 H s       :     0.809146  s :     0.809146
      pz      :     0.031285  p :     0.062988
      px      :     0.015834
      py      :     0.015869
 59 H s       :     0.816907  s :     0.816907
      pz      :     0.012674  p :     0.059354
      px      :     0.031311
      py      :     0.015368
 60 C s       :     2.770105  s :     2.770105
      pz      :     1.001774  p :     3.009473
      px      :     1.000260
      py      :     1.007439
      dz2     :     0.096717  d :     0.426149
      dxz     :     0.091888
      dyz     :     0.051354
      dx2y2   :     0.081953
      dxy     :     0.104237
      f0      :     0.004577  f :     0.047830
      f+1     :     0.008375
      f-1     :     0.005194
      f+2     :     0.007137
      f-2     :     0.007728
      f+3     :     0.008334
      f-3     :     0.006485
 61 C s       :     2.770449  s :     2.770449
      pz      :     1.004597  p :     3.003779
      px      :     1.000474
      py      :     0.998708
      dz2     :     0.061269  d :     0.418103
      dxz     :     0.088821
      dyz     :     0.107063
      dx2y2   :     0.100396
      dxy     :     0.060553
      f0      :     0.007062  f :     0.045496
      f+1     :     0.005594
      f-1     :     0.006590
      f+2     :     0.007418
      f-2     :     0.005518
      f+3     :     0.007185
      f-3     :     0.006129
 62 C s       :     2.771416  s :     2.771416
      pz      :     1.005868  p :     3.002592
      px      :     1.002077
      py      :     0.994647
      dz2     :     0.096342  d :     0.421252
      dxz     :     0.064446
      dyz     :     0.064526
      dx2y2   :     0.084444
      dxy     :     0.111493
      f0      :     0.005804  f :     0.046491
      f+1     :     0.003428
      f-1     :     0.005264
      f+2     :     0.007441
      f-2     :     0.008924
      f+3     :     0.008446
      f-3     :     0.007185
 63 C s       :     2.773403  s :     2.773403
      pz      :     0.998026  p :     2.994011
      px      :     1.004335
      py      :     0.991650
      dz2     :     0.096712  d :     0.431984
      dxz     :     0.101708
      dyz     :     0.056815
      dx2y2   :     0.105769
      dxy     :     0.070981
      f0      :     0.006258  f :     0.047643
      f+1     :     0.008973
      f-1     :     0.005122
      f+2     :     0.006255
      f-2     :     0.006309
      f+3     :     0.007320
      f-3     :     0.007406
 64 C s       :     2.762109  s :     2.762109
      pz      :     0.991804  p :     2.999385
      px      :     1.008895
      py      :     0.998687
      dz2     :     0.076749  d :     0.435471
      dxz     :     0.058338
      dyz     :     0.116751
      dx2y2   :     0.107883
      dxy     :     0.075750
      f0      :     0.005550  f :     0.049348
      f+1     :     0.005421
      f-1     :     0.008523
      f+2     :     0.007113
      f-2     :     0.008497
      f+3     :     0.006483
      f-3     :     0.007760
 65 H s       :     0.814525  s :     0.814525
      pz      :     0.013237  p :     0.062375
      px      :     0.019668
      py      :     0.029471
 66 H s       :     0.809182  s :     0.809182
      pz      :     0.032248  p :     0.064578
      px      :     0.018481
      py      :     0.013849
 67 H s       :     0.818523  s :     0.818523
      pz      :     0.022287  p :     0.071150
      px      :     0.032541
      py      :     0.016322
 68 H s       :     0.814978  s :     0.814978
      pz      :     0.022901  p :     0.062917
      px      :     0.013430
      py      :     0.026586
 69 H s       :     0.815262  s :     0.815262
      pz      :     0.016853  p :     0.064982
      px      :     0.025578
      py      :     0.022551
 70 H s       :     0.816980  s :     0.816980
      pz      :     0.036578  p :     0.066502
      px      :     0.015293
      py      :     0.014631
 71 H s       :     0.816029  s :     0.816029
      pz      :     0.014399  p :     0.061887
      px      :     0.013658
      py      :     0.033830
 72 H s       :     0.810942  s :     0.810942
      pz      :     0.031976  p :     0.064983
      px      :     0.019349
      py      :     0.013658
 73 H s       :     0.804871  s :     0.804871
      pz      :     0.024834  p :     0.056979
      px      :     0.011862
      py      :     0.020283
 74 H s       :     0.812944  s :     0.812944
      pz      :     0.019105  p :     0.072807
      px      :     0.037685
      py      :     0.016018
 75 C s       :     2.785147  s :     2.785147
      pz      :     0.994122  p :     3.003403
      px      :     1.001364
      py      :     1.007917
      dz2     :     0.086728  d :     0.404667
      dxz     :     0.101636
      dyz     :     0.068779
      dx2y2   :     0.083415
      dxy     :     0.064108
      f0      :     0.007702  f :     0.042214
      f+1     :     0.005972
      f-1     :     0.005234
      f+2     :     0.005093
      f-2     :     0.008287
      f+3     :     0.003549
      f-3     :     0.006377
 76 C s       :     2.790275  s :     2.790275
      pz      :     0.983397  p :     2.995308
      px      :     1.001020
      py      :     1.010891
      dz2     :     0.111330  d :     0.420270
      dxz     :     0.070508
      dyz     :     0.047563
      dx2y2   :     0.082957
      dxy     :     0.107912
      f0      :     0.004427  f :     0.045452
      f+1     :     0.007026
      f-1     :     0.004971
      f+2     :     0.008173
      f-2     :     0.007062
      f+3     :     0.007426
      f-3     :     0.006366
 77 C s       :     2.775399  s :     2.775399
      pz      :     0.998340  p :     3.008753
      px      :     0.998854
      py      :     1.011559
      dz2     :     0.092065  d :     0.421461
      dxz     :     0.058989
      dyz     :     0.111111
      dx2y2   :     0.100171
      dxy     :     0.059124
      f0      :     0.007294  f :     0.045509
      f+1     :     0.007922
      f-1     :     0.006154
      f+2     :     0.006187
      f-2     :     0.005298
      f+3     :     0.005019
      f-3     :     0.007637
 78 C s       :     2.791843  s :     2.791843
      pz      :     0.997577  p :     3.001557
      px      :     0.997471
      py      :     1.006509
      dz2     :     0.083878  d :     0.398020
      dxz     :     0.112731
      dyz     :     0.048122
      dx2y2   :     0.091338
      dxy     :     0.061950
      f0      :     0.006663  f :     0.042359
      f+1     :     0.005697
      f-1     :     0.007089
      f+2     :     0.004924
      f-2     :     0.006620
      f+3     :     0.006471
      f-3     :     0.004895
 79 C s       :     2.787641  s :     2.787641
      pz      :     0.994578  p :     3.011253
      px      :     1.007480
      py      :     1.009196
      dz2     :     0.082655  d :     0.385487
      dxz     :     0.054725
      dyz     :     0.096158
      dx2y2   :     0.062054
      dxy     :     0.089896
      f0      :     0.005632  f :     0.041692
      f+1     :     0.006184
      f-1     :     0.006576
      f+2     :     0.006329
      f-2     :     0.005350
      f+3     :     0.005491
      f-3     :     0.006130
 80 H s       :     0.811498  s :     0.811498
      pz      :     0.020046  p :     0.065437
      px      :     0.027522
      py      :     0.017869
 81 H s       :     0.818064  s :     0.818064
      pz      :     0.015502  p :     0.068300
      px      :     0.015927
      py      :     0.036871
 82 H s       :     0.815710  s :     0.815710
      pz      :     0.013706  p :     0.064007
      px      :     0.021341
      py      :     0.028960
 83 H s       :     0.817093  s :     0.817093
      pz      :     0.030838  p :     0.051878
      px      :     0.011304
      py      :     0.009736
 84 H s       :     0.811828  s :     0.811828
      pz      :     0.014138  p :     0.064442
      px      :     0.033835
      py      :     0.016469
 85 H s       :     0.816530  s :     0.816530
      pz      :     0.022823  p :     0.067662
      px      :     0.015515
      py      :     0.029324
 86 H s       :     0.814440  s :     0.814440
      pz      :     0.024311  p :     0.064571
      px      :     0.025913
      py      :     0.014347
 87 H s       :     0.815037  s :     0.815037
      pz      :     0.013228  p :     0.062946
      px      :     0.014585
      py      :     0.035134
 88 H s       :     0.815936  s :     0.815936
      pz      :     0.027351  p :     0.062249
      px      :     0.013452
      py      :     0.021446
 89 H s       :     0.819246  s :     0.819246
      pz      :     0.016834  p :     0.073575
      px      :     0.031210
      py      :     0.025532


                      *****************************
                      * 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      6.1511     6.0000    -0.1511     4.0163     3.6940     0.3223
  1 C      6.1611     6.0000    -0.1611     3.9991     3.6810     0.3182
  2 C      6.1857     6.0000    -0.1857     4.0266     3.7072     0.3194
  3 C      6.1417     6.0000    -0.1417     3.9686     3.6416     0.3271
  4 C      6.2222     6.0000    -0.2222     4.0153     3.6790     0.3363
  5 H      0.9113     1.0000     0.0887     0.9832     0.9299     0.0533
  6 H      0.9091     1.0000     0.0909     0.9903     0.9390     0.0514
  7 H      0.9169     1.0000     0.0831     0.9844     0.9326     0.0517
  8 H      0.9173     1.0000     0.0827     0.9865     0.9350     0.0515
  9 H      0.9035     1.0000     0.0965     0.9824     0.9310     0.0514
 10 H      0.9202     1.0000     0.0798     0.9866     0.9370     0.0496
 11 H      0.9318     1.0000     0.0682     0.9977     0.9433     0.0544
 12 H      0.9145     1.0000     0.0855     0.9869     0.9324     0.0545
 13 H      0.8920     1.0000     0.1080     0.9803     0.9322     0.0481
 14 H      0.9192     1.0000     0.0808     0.9837     0.9268     0.0568
 15 C      6.1541     6.0000    -0.1541     4.0114     3.6925     0.3189
 16 C      6.1978     6.0000    -0.1978     4.0007     3.6714     0.3293
 17 C      6.1393     6.0000    -0.1393     3.9741     3.6562     0.3180
 18 C      6.1975     6.0000    -0.1975     4.0141     3.6860     0.3281
 19 C      6.1434     6.0000    -0.1434     4.0031     3.6748     0.3284
 20 H      0.9112     1.0000     0.0888     0.9875     0.9374     0.0501
 21 H      0.9078     1.0000     0.0922     0.9828     0.9326     0.0502
 22 H      0.8961     1.0000     0.1039     0.9791     0.9271     0.0520
 23 H      0.9110     1.0000     0.0890     0.9805     0.9263     0.0542
 24 H      0.9110     1.0000     0.0890     0.9840     0.9332     0.0508
 25 H      0.9567     1.0000     0.0433     0.9926     0.9368     0.0558
 26 H      0.9003     1.0000     0.0997     0.9854     0.9363     0.0491
 27 H      0.9433     1.0000     0.0567     0.9904     0.9336     0.0567
 28 H      0.8988     1.0000     0.1012     0.9814     0.9290     0.0525
 29 H      0.9237     1.0000     0.0763     0.9955     0.9433     0.0522
 30 C      6.1653     6.0000    -0.1653     4.0445     3.7209     0.3235
 31 C      6.1710     6.0000    -0.1710     4.0350     3.7114     0.3236
 32 C      6.1846     6.0000    -0.1846     3.9980     3.6728     0.3252
 33 C      6.1795     6.0000    -0.1795     4.0064     3.6774     0.3290
 34 C      6.1539     6.0000    -0.1539     3.9924     3.6727     0.3197
 35 H      0.9055     1.0000     0.0945     0.9839     0.9321     0.0518
 36 H      0.9074     1.0000     0.0926     0.9867     0.9319     0.0548
 37 H      0.8977     1.0000     0.1023     0.9817     0.9299     0.0518
 38 H      0.9070     1.0000     0.0930     0.9883     0.9362     0.0521
 39 H      0.9443     1.0000     0.0557     0.9887     0.9304     0.0583
 40 H      0.9046     1.0000     0.0954     0.9828     0.9309     0.0518
 41 H      0.9329     1.0000     0.0671     0.9869     0.9309     0.0560
 42 H      0.9024     1.0000     0.0976     0.9845     0.9314     0.0531
 43 H      0.9169     1.0000     0.0831     0.9836     0.9302     0.0534
 44 H      0.9255     1.0000     0.0745     0.9832     0.9304     0.0528
 45 C      6.1476     6.0000    -0.1476     4.0466     3.7299     0.3166
 46 C      6.1674     6.0000    -0.1674     4.0045     3.6886     0.3159
 47 C      6.1658     6.0000    -0.1658     3.9788     3.6523     0.3265
 48 C      6.0887     6.0000    -0.0887     3.9983     3.6779     0.3204
 49 C      6.2094     6.0000    -0.2094     4.0540     3.7263     0.3277
 50 H      0.9097     1.0000     0.0903     0.9918     0.9415     0.0503
 51 H      0.9132     1.0000     0.0868     0.9846     0.9330     0.0516
 52 H      0.9121     1.0000     0.0879     0.9907     0.9410     0.0497
 53 H      0.9150     1.0000     0.0850     0.9819     0.9277     0.0542
 54 H      0.9373     1.0000     0.0627     0.9973     0.9429     0.0544
 55 H      0.9207     1.0000     0.0793     0.9910     0.9397     0.0514
 56 H      0.9166     1.0000     0.0834     0.9864     0.9327     0.0537
 57 H      0.9954     1.0000     0.0046     1.0307     0.9704     0.0604
 58 H      0.9164     1.0000     0.0836     0.9845     0.9316     0.0529
 59 H      0.8932     1.0000     0.1068     0.9776     0.9248     0.0529
 60 C      6.1931     6.0000    -0.1931     4.0235     3.6978     0.3257
 61 C      6.1035     6.0000    -0.1035     3.9910     3.6712     0.3197
 62 C      6.1814     6.0000    -0.1814     4.0083     3.6873     0.3210
 63 C      6.1735     6.0000    -0.1735     3.9872     3.6647     0.3225
 64 C      6.1359     6.0000    -0.1359     4.0256     3.7114     0.3142
 65 H      0.8996     1.0000     0.1004     0.9855     0.9345     0.0510
 66 H      0.9361     1.0000     0.0639     0.9906     0.9340     0.0566
 67 H      0.9753     1.0000     0.0247     1.0013     0.9430     0.0583
 68 H      0.9068     1.0000     0.0932     0.9832     0.9315     0.0516
 69 H      0.9225     1.0000     0.0775     0.9859     0.9331     0.0528
 70 H      0.9081     1.0000     0.0919     0.9873     0.9367     0.0505
 71 H      0.9116     1.0000     0.0884     0.9834     0.9312     0.0522
 72 H      0.9215     1.0000     0.0785     0.9869     0.9340     0.0530
 73 H      0.9350     1.0000     0.0650     0.9866     0.9294     0.0572
 74 H      0.8992     1.0000     0.1008     0.9860     0.9385     0.0475
 75 C      6.1464     6.0000    -0.1464     3.9799     3.6584     0.3215
 76 C      6.1878     6.0000    -0.1878     4.0063     3.6809     0.3254
 77 C      6.1727     6.0000    -0.1727     4.0012     3.6813     0.3199
 78 C      6.1666     6.0000    -0.1666     3.9777     3.6515     0.3262
 79 C      6.1890     6.0000    -0.1890     4.0181     3.6942     0.3239
 80 H      0.9208     1.0000     0.0792     0.9873     0.9345     0.0528
 81 H      0.9097     1.0000     0.0903     0.9859     0.9356     0.0504
 82 H      0.9148     1.0000     0.0852     0.9841     0.9322     0.0519
 83 H      0.9091     1.0000     0.0909     0.9831     0.9266     0.0565
 84 H      0.9220     1.0000     0.0780     0.9847     0.9317     0.0531
 85 H      0.9057     1.0000     0.0943     0.9831     0.9327     0.0504
 86 H      0.9168     1.0000     0.0832     0.9917     0.9391     0.0526
 87 H      0.9197     1.0000     0.0803     0.9896     0.9362     0.0534
 88 H      0.9168     1.0000     0.0832     0.9880     0.9349     0.0531
 89 H      0.9021     1.0000     0.0979     0.9871     0.9391     0.0480

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9162 B(  0-C ,  4-C ) :   0.9098 B(  0-C ,  5-H ) :   0.9497 
B(  0-C ,  6-H ) :   0.9501 B(  1-C ,  2-C ) :   0.9054 B(  1-C ,  7-H ) :   0.9508 
B(  1-C ,  8-H ) :   0.9585 B(  2-C ,  3-C ) :   0.9101 B(  2-C ,  9-H ) :   0.9435 
B(  2-C , 10-H ) :   0.9675 B(  3-C ,  4-C ) :   0.8952 B(  3-C , 11-H ) :   0.9451 
B(  3-C , 12-H ) :   0.9463 B(  4-C , 13-H ) :   0.9475 B(  4-C , 14-H ) :   0.9527 
B( 15-C , 16-C ) :   0.9050 B( 15-C , 19-C ) :   0.9164 B( 15-C , 20-H ) :   0.9582 
B( 15-C , 21-H ) :   0.9459 B( 16-C , 17-C ) :   0.8985 B( 16-C , 22-H ) :   0.9407 
B( 16-C , 23-H ) :   0.9563 B( 17-C , 18-C ) :   0.9153 B( 17-C , 24-H ) :   0.9449 
B( 17-C , 25-H ) :   0.9463 B( 18-C , 19-C ) :   0.8917 B( 18-C , 26-H ) :   0.9516 
B( 18-C , 27-H ) :   0.9625 B( 19-C , 28-H ) :   0.9382 B( 19-C , 29-H ) :   0.9588 
B( 30-C , 31-C ) :   0.9225 B( 30-C , 34-C ) :   0.9230 B( 30-C , 35-H ) :   0.9527 
B( 30-C , 36-H ) :   0.9391 B( 31-C , 32-C ) :   0.9058 B( 31-C , 37-H ) :   0.9525 
B( 31-C , 38-H ) :   0.9526 B( 32-C , 33-C ) :   0.9195 B( 32-C , 39-H ) :   0.9505 
B( 32-C , 40-H ) :   0.9436 B( 33-C , 34-C ) :   0.9019 B( 33-C , 41-H ) :   0.9490 
B( 33-C , 42-H ) :   0.9404 B( 34-C , 43-H ) :   0.9489 B( 34-C , 44-H ) :   0.9552 
B( 45-C , 46-C ) :   0.9260 B( 45-C , 49-C ) :   0.9232 B( 45-C , 50-H ) :   0.9536 
B( 45-C , 51-H ) :   0.9526 B( 46-C , 47-C ) :   0.8887 B( 46-C , 52-H ) :   0.9594 
B( 46-C , 53-H ) :   0.9473 B( 47-C , 48-C ) :   0.8921 B( 47-C , 54-H ) :   0.9531 
B( 47-C , 55-H ) :   0.9563 B( 48-C , 49-C ) :   0.9231 B( 48-C , 56-H ) :   0.9537 
B( 48-C , 57-H ) :   0.9472 B( 49-C , 58-H ) :   0.9526 B( 49-C , 59-H ) :   0.9443 
B( 60-C , 61-C ) :   0.9079 B( 60-C , 64-C ) :   0.9170 B( 60-C , 65-H ) :   0.9372 
B( 60-C , 66-H ) :   0.9583 B( 61-C , 62-C ) :   0.9119 B( 61-C , 67-H ) :   0.9566 
B( 61-C , 68-H ) :   0.9410 B( 62-C , 63-C ) :   0.9006 B( 62-C , 69-H ) :   0.9559 
B( 62-C , 70-H ) :   0.9517 B( 63-C , 64-C ) :   0.9113 B( 63-C , 71-H ) :   0.9501 
B( 63-C , 72-H ) :   0.9526 B( 64-C , 73-H ) :   0.9512 B( 64-C , 74-H ) :   0.9529 
B( 75-C , 76-C ) :   0.9045 B( 75-C , 79-C ) :   0.9044 B( 75-C , 80-H ) :   0.9525 
B( 75-C , 81-H ) :   0.9505 B( 76-C , 77-C ) :   0.9136 B( 76-C , 82-H ) :   0.9523 
B( 76-C , 83-H ) :   0.9374 B( 77-C , 78-C ) :   0.8986 B( 77-C , 84-H ) :   0.9580 
B( 77-C , 85-H ) :   0.9471 B( 78-C , 79-C ) :   0.9015 B( 78-C , 86-H ) :   0.9502 
B( 78-C , 87-H ) :   0.9489 B( 79-C , 88-H ) :   0.9498 B( 79-C , 89-H ) :   0.9526 



                *******************************************
                * 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 :   -0.202983
   1 C :   -0.214964
   2 C :   -0.230857
   3 C :   -0.198100
   4 C :   -0.269762
   5 H :    0.111154
   6 H :    0.114439
   7 H :    0.108084
   8 H :    0.110223
   9 H :    0.118932
  10 H :    0.107058
  11 H :    0.095222
  12 H :    0.113257
  13 H :    0.129773
  14 H :    0.110892
  15 C :   -0.213561
  16 C :   -0.244891
  17 C :   -0.192296
  18 C :   -0.247356
  19 C :   -0.198409
  20 H :    0.118120
  21 H :    0.114850
  22 H :    0.123213
  23 H :    0.118935
  24 H :    0.114308
  25 H :    0.075905
  26 H :    0.122966
  27 H :    0.089232
  28 H :    0.119444
  29 H :    0.106076
  30 C :   -0.207349
  31 C :   -0.218273
  32 C :   -0.240355
  33 C :   -0.224726
  34 C :   -0.207858
  35 H :    0.114046
  36 H :    0.112627
  37 H :    0.124076
  38 H :    0.114141
  39 H :    0.091513
  40 H :    0.117283
  41 H :    0.096333
  42 H :    0.121629
  43 H :    0.110208
  44 H :    0.100165
  45 C :   -0.202142
  46 C :   -0.211008
  47 C :   -0.236403
  48 C :   -0.154664
  49 C :   -0.246696
  50 H :    0.114317
  51 H :    0.111691
  52 H :    0.112996
  53 H :    0.109478
  54 H :    0.097919
  55 H :    0.108571
  56 H :    0.108185
  57 H :    0.043625
  58 H :    0.109191
  59 H :    0.126463
  60 C :   -0.246529
  61 C :   -0.165065
  62 C :   -0.228530
  63 C :   -0.222942
  64 C :   -0.182673
  65 H :    0.120400
  66 H :    0.094303
  67 H :    0.056949
  68 H :    0.115262
  69 H :    0.105594
  70 H :    0.117084
  71 H :    0.113309
  72 H :    0.103548
  73 H :    0.093876
  74 H :    0.121261
  75 C :   -0.200196
  76 C :   -0.229736
  77 C :   -0.230178
  78 C :   -0.215589
  79 C :   -0.237788
  80 H :    0.104730
  81 H :    0.114308
  82 H :    0.109669
  83 H :    0.114407
  84 H :    0.106445
  85 H :    0.118751
  86 H :    0.109757
  87 H :    0.105660
  88 H :    0.108901
  89 H :    0.121119
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.254471
   1 C :   -0.271773
   2 C :   -0.258573
   3 C :   -0.275473
   4 C :   -0.252702
   5 H :    0.137765
   6 H :    0.129736
   7 H :    0.127730
   8 H :    0.128615
   9 H :    0.130406
  10 H :    0.121634
  11 H :    0.136021
  12 H :    0.149832
  13 H :    0.110485
  14 H :    0.141671
  15 C :   -0.266971
  16 C :   -0.260391
  17 C :   -0.281109
  18 C :   -0.265274
  19 C :   -0.244117
  20 H :    0.130347
  21 H :    0.128926
  22 H :    0.133383
  23 H :    0.136228
  24 H :    0.132497
  25 H :    0.131301
  26 H :    0.121513
  27 H :    0.132797
  28 H :    0.135110
  29 H :    0.128394
  30 C :   -0.254850
  31 C :   -0.253765
  32 C :   -0.277186
  33 C :   -0.276986
  34 C :   -0.296598
  35 H :    0.138201
  36 H :    0.141224
  37 H :    0.128716
  38 H :    0.136671
  39 H :    0.143319
  40 H :    0.131275
  41 H :    0.137669
  42 H :    0.138201
  43 H :    0.135899
  44 H :    0.131728
  45 C :   -0.247092
  46 C :   -0.279758
  47 C :   -0.270381
  48 C :   -0.278014
  49 C :   -0.263530
  50 H :    0.129018
  51 H :    0.135041
  52 H :    0.128054
  53 H :    0.141537
  54 H :    0.141527
  55 H :    0.126399
  56 H :    0.130574
  57 H :    0.146341
  58 H :    0.138426
  59 H :    0.133913
  60 C :   -0.273910
  61 C :   -0.257328
  62 C :   -0.261225
  63 C :   -0.266478
  64 C :   -0.266094
  65 H :    0.133199
  66 H :    0.134766
  67 H :    0.118584
  68 H :    0.132449
  69 H :    0.129807
  70 H :    0.126264
  71 H :    0.132149
  72 H :    0.134379
  73 H :    0.149889
  74 H :    0.122448
  75 C :   -0.254909
  76 C :   -0.271686
  77 C :   -0.271254
  78 C :   -0.253191
  79 C :   -0.245153
  80 H :    0.133059
  81 H :    0.122803
  82 H :    0.129523
  83 H :    0.143811
  84 H :    0.134246
  85 H :    0.124832
  86 H :    0.130152
  87 H :    0.132376
  88 H :    0.132320
  89 H :    0.115059

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.793325  s :     2.793325
      pz      :     1.021018  p :     3.023189
      px      :     0.989099
      py      :     1.013073
      dz2     :     0.058286  d :     0.394852
      dxz     :     0.093830
      dyz     :     0.083433
      dx2y2   :     0.055335
      dxy     :     0.103968
      f0      :     0.006228  f :     0.043105
      f+1     :     0.005161
      f-1     :     0.005951
      f+2     :     0.005612
      f-2     :     0.006895
      f+3     :     0.006039
      f-3     :     0.007218
  1 C s       :     2.774592  s :     2.774592
      pz      :     1.016079  p :     3.028027
      px      :     0.992411
      py      :     1.019538
      dz2     :     0.112215  d :     0.423154
      dxz     :     0.068640
      dyz     :     0.061890
      dx2y2   :     0.083420
      dxy     :     0.096988
      f0      :     0.005085  f :     0.046000
      f+1     :     0.005979
      f-1     :     0.006897
      f+2     :     0.008808
      f-2     :     0.005725
      f+3     :     0.008299
      f-3     :     0.005206
  2 C s       :     2.775659  s :     2.775659
      pz      :     1.020629  p :     3.032879
      px      :     0.991547
      py      :     1.020703
      dz2     :     0.059573  d :     0.405150
      dxz     :     0.096170
      dyz     :     0.086762
      dx2y2   :     0.095944
      dxy     :     0.066701
      f0      :     0.005786  f :     0.044885
      f+1     :     0.006879
      f-1     :     0.005965
      f+2     :     0.007336
      f-2     :     0.004912
      f+3     :     0.005798
      f-3     :     0.008210
  3 C s       :     2.792477  s :     2.792477
      pz      :     1.012038  p :     3.026080
      px      :     1.007341
      py      :     1.006700
      dz2     :     0.085540  d :     0.410985
      dxz     :     0.058172
      dyz     :     0.088517
      dx2y2   :     0.074432
      dxy     :     0.104324
      f0      :     0.004749  f :     0.045932
      f+1     :     0.004531
      f-1     :     0.007815
      f+2     :     0.005186
      f-2     :     0.008534
      f+3     :     0.006761
      f-3     :     0.008355
  4 C s       :     2.799514  s :     2.799514
      pz      :     1.022490  p :     3.032726
      px      :     0.991366
      py      :     1.018870
      dz2     :     0.079475  d :     0.380295
      dxz     :     0.062187
      dyz     :     0.051370
      dx2y2   :     0.104340
      dxy     :     0.082922
      f0      :     0.006319  f :     0.040168
      f+1     :     0.004383
      f-1     :     0.003066
      f+2     :     0.004346
      f-2     :     0.006964
      f+3     :     0.008112
      f-3     :     0.006978
  5 H s       :     0.800964  s :     0.800964
      pz      :     0.022338  p :     0.061272
      px      :     0.019448
      py      :     0.019485
  6 H s       :     0.804279  s :     0.804279
      pz      :     0.020535  p :     0.065985
      px      :     0.022680
      py      :     0.022770
  7 H s       :     0.805625  s :     0.805625
      pz      :     0.034787  p :     0.066645
      px      :     0.014867
      py      :     0.016991
  8 H s       :     0.803146  s :     0.803146
      pz      :     0.015621  p :     0.068239
      px      :     0.020364
      py      :     0.032254
  9 H s       :     0.804937  s :     0.804937
      pz      :     0.025775  p :     0.064657
      px      :     0.023755
      py      :     0.015128
 10 H s       :     0.801685  s :     0.801685
      pz      :     0.024845  p :     0.076681
      px      :     0.018905
      py      :     0.032931
 11 H s       :     0.800880  s :     0.800880
      pz      :     0.015389  p :     0.063099
      px      :     0.027278
      py      :     0.020432
 12 H s       :     0.793584  s :     0.793584
      pz      :     0.029348  p :     0.056584
      px      :     0.011738
      py      :     0.015498
 13 H s       :     0.812478  s :     0.812478
      pz      :     0.021131  p :     0.077037
      px      :     0.016689
      py      :     0.039217
 14 H s       :     0.800258  s :     0.800258
      pz      :     0.032986  p :     0.058071
      px      :     0.012960
      py      :     0.012126
 15 C s       :     2.775592  s :     2.775592
      pz      :     1.013634  p :     3.037470
      px      :     1.022577
      py      :     1.001259
      dz2     :     0.107106  d :     0.407728
      dxz     :     0.032270
      dyz     :     0.078069
      dx2y2   :     0.109565
      dxy     :     0.080718
      f0      :     0.005431  f :     0.046181
      f+1     :     0.004641
      f-1     :     0.006016
      f+2     :     0.006503
      f-2     :     0.008832
      f+3     :     0.008019
      f-3     :     0.006738
 16 C s       :     2.789743  s :     2.789743
      pz      :     1.003580  p :     3.021290
      px      :     1.017221
      py      :     1.000489
      dz2     :     0.073154  d :     0.405468
      dxz     :     0.088302
      dyz     :     0.091762
      dx2y2   :     0.054719
      dxy     :     0.097532
      f0      :     0.007472  f :     0.043890
      f+1     :     0.004854
      f-1     :     0.006650
      f+2     :     0.007287
      f-2     :     0.006721
      f+3     :     0.005218
      f-3     :     0.005688
 17 C s       :     2.767150  s :     2.767150
      pz      :     1.006329  p :     3.034430
      px      :     1.009832
      py      :     1.018269
      dz2     :     0.108469  d :     0.430216
      dxz     :     0.057889
      dyz     :     0.082583
      dx2y2   :     0.080243
      dxy     :     0.101032
      f0      :     0.006685  f :     0.049314
      f+1     :     0.006953
      f-1     :     0.006502
      f+2     :     0.009694
      f-2     :     0.004408
      f+3     :     0.006868
      f-3     :     0.008204
 18 C s       :     2.777086  s :     2.777086
      pz      :     1.004948  p :     3.028911
      px      :     1.008295
      py      :     1.015668
      dz2     :     0.077197  d :     0.413913
      dxz     :     0.049558
      dyz     :     0.114553
      dx2y2   :     0.090298
      dxy     :     0.082307
      f0      :     0.005782  f :     0.045364
      f+1     :     0.004499
      f-1     :     0.008531
      f+2     :     0.007584
      f-2     :     0.004262
      f+3     :     0.009043
      f-3     :     0.005663
 19 C s       :     2.799171  s :     2.799171
      pz      :     0.997047  p :     3.020454
      px      :     1.009649
      py      :     1.013758
      dz2     :     0.070362  d :     0.382022
      dxz     :     0.085312
      dyz     :     0.073225
      dx2y2   :     0.060069
      dxy     :     0.093055
      f0      :     0.005014  f :     0.042470
      f+1     :     0.005369
      f-1     :     0.007126
      f+2     :     0.006789
      f-2     :     0.005638
      f+3     :     0.005268
      f-3     :     0.007267
 20 H s       :     0.800019  s :     0.800019
      pz      :     0.037248  p :     0.069634
      px      :     0.016376
      py      :     0.016011
 21 H s       :     0.803521  s :     0.803521
      pz      :     0.015745  p :     0.067553
      px      :     0.036708
      py      :     0.015100
 22 H s       :     0.803993  s :     0.803993
      pz      :     0.016189  p :     0.062625
      px      :     0.021523
      py      :     0.024913
 23 H s       :     0.800088  s :     0.800088
      pz      :     0.022615  p :     0.063684
      px      :     0.022846
      py      :     0.018224
 24 H s       :     0.799356  s :     0.799356
      pz      :     0.033982  p :     0.068147
      px      :     0.018235
      py      :     0.015930
 25 H s       :     0.804371  s :     0.804371
      pz      :     0.013873  p :     0.064328
      px      :     0.031848
      py      :     0.018607
 26 H s       :     0.806501  s :     0.806501
      pz      :     0.032668  p :     0.071986
      px      :     0.017670
      py      :     0.021647
 27 H s       :     0.801949  s :     0.801949
      pz      :     0.016801  p :     0.065254
      px      :     0.032875
      py      :     0.015577
 28 H s       :     0.804183  s :     0.804183
      pz      :     0.014191  p :     0.060707
      px      :     0.023024
      py      :     0.023491
 29 H s       :     0.802880  s :     0.802880
      pz      :     0.028029  p :     0.068726
      px      :     0.023991
      py      :     0.016706
 30 C s       :     2.790387  s :     2.790387
      pz      :     1.013722  p :     3.019588
      px      :     0.992024
      py      :     1.013842
      dz2     :     0.100759  d :     0.399853
      dxz     :     0.082372
      dyz     :     0.078382
      dx2y2   :     0.069634
      dxy     :     0.068707
      f0      :     0.007716  f :     0.045021
      f+1     :     0.010613
      f-1     :     0.007018
      f+2     :     0.006446
      f-2     :     0.004380
      f+3     :     0.003041
      f-3     :     0.005807
 31 C s       :     2.783221  s :     2.783221
      pz      :     0.999101  p :     3.028356
      px      :     1.002741
      py      :     1.026514
      dz2     :     0.071650  d :     0.397838
      dxz     :     0.094128
      dyz     :     0.087928
      dx2y2   :     0.072547
      dxy     :     0.071584
      f0      :     0.006520  f :     0.044350
      f+1     :     0.009617
      f-1     :     0.004323
      f+2     :     0.005479
      f-2     :     0.007753
      f+3     :     0.005993
      f-3     :     0.004666
 32 C s       :     2.778589  s :     2.778589
      pz      :     1.002433  p :     3.027615
      px      :     1.001687
      py      :     1.023495
      dz2     :     0.118719  d :     0.424829
      dxz     :     0.099987
      dyz     :     0.061580
      dx2y2   :     0.048476
      dxy     :     0.096068
      f0      :     0.007527  f :     0.046153
      f+1     :     0.009001
      f-1     :     0.007811
      f+2     :     0.006877
      f-2     :     0.006980
      f+3     :     0.003690
      f-3     :     0.004266
 33 C s       :     2.786163  s :     2.786163
      pz      :     0.984924  p :     3.016668
      px      :     1.013321
      py      :     1.018423
      dz2     :     0.078953  d :     0.426979
      dxz     :     0.108986
      dyz     :     0.081564
      dx2y2   :     0.082045
      dxy     :     0.075431
      f0      :     0.009719  f :     0.047176
      f+1     :     0.007011
      f-1     :     0.005838
      f+2     :     0.004162
      f-2     :     0.007556
      f+3     :     0.008539
      f-3     :     0.004351
 34 C s       :     2.768075  s :     2.768075
      pz      :     0.996418  p :     3.021656
      px      :     1.010581
      py      :     1.014658
      dz2     :     0.099288  d :     0.456465
      dxz     :     0.126303
      dyz     :     0.074905
      dx2y2   :     0.097114
      dxy     :     0.058856
      f0      :     0.008716  f :     0.050402
      f+1     :     0.007746
      f-1     :     0.009240
      f+2     :     0.005473
      f-2     :     0.007072
      f+3     :     0.006760
      f-3     :     0.005394
 35 H s       :     0.797004  s :     0.797004
      pz      :     0.016613  p :     0.064795
      px      :     0.013875
      py      :     0.034308
 36 H s       :     0.800827  s :     0.800827
      pz      :     0.012091  p :     0.057949
      px      :     0.028718
      py      :     0.017140
 37 H s       :     0.804868  s :     0.804868
      pz      :     0.018060  p :     0.066415
      px      :     0.015182
      py      :     0.033174
 38 H s       :     0.800159  s :     0.800159
      pz      :     0.026183  p :     0.063170
      px      :     0.015907
      py      :     0.021081
 39 H s       :     0.794657  s :     0.794657
      pz      :     0.013396  p :     0.062023
      px      :     0.016193
      py      :     0.032434
 40 H s       :     0.802804  s :     0.802804
      pz      :     0.014176  p :     0.065921
      px      :     0.029171
      py      :     0.022575
 41 H s       :     0.802502  s :     0.802502
      pz      :     0.014615  p :     0.059829
      px      :     0.015902
      py      :     0.029312
 42 H s       :     0.801563  s :     0.801563
      pz      :     0.024765  p :     0.060236
      px      :     0.019062
      py      :     0.016409
 43 H s       :     0.801200  s :     0.801200
      pz      :     0.024324  p :     0.062900
      px      :     0.023296
      py      :     0.015281
 44 H s       :     0.803168  s :     0.803168
      pz      :     0.014790  p :     0.065104
      px      :     0.016583
      py      :     0.033730
 45 C s       :     2.772482  s :     2.772482
      pz      :     1.013620  p :     3.018384
      px      :     1.003071
      py      :     1.001693
      dz2     :     0.085426  d :     0.410398
      dxz     :     0.106815
      dyz     :     0.065668
      dx2y2   :     0.082355
      dxy     :     0.070134
      f0      :     0.007421  f :     0.045827
      f+1     :     0.005377
      f-1     :     0.008962
      f+2     :     0.007758
      f-2     :     0.005312
      f+3     :     0.007111
      f-3     :     0.003886
 46 C s       :     2.759450  s :     2.759450
      pz      :     1.001441  p :     3.021981
      px      :     1.010763
      py      :     1.009777
      dz2     :     0.102970  d :     0.447183
      dxz     :     0.070719
      dyz     :     0.106530
      dx2y2   :     0.094064
      dxy     :     0.072899
      f0      :     0.008217  f :     0.051144
      f+1     :     0.008014
      f-1     :     0.007627
      f+2     :     0.006428
      f-2     :     0.006494
      f+3     :     0.009373
      f-3     :     0.004991
 47 C s       :     2.766847  s :     2.766847
      pz      :     1.008398  p :     3.020376
      px      :     1.002821
      py      :     1.009158
      dz2     :     0.083751  d :     0.433971
      dxz     :     0.059848
      dyz     :     0.093539
      dx2y2   :     0.087235
      dxy     :     0.109598
      f0      :     0.004911  f :     0.049186
      f+1     :     0.006620
      f-1     :     0.005788
      f+2     :     0.009289
      f-2     :     0.006312
      f+3     :     0.007106
      f-3     :     0.009160
 48 C s       :     2.766524  s :     2.766524
      pz      :     1.008546  p :     3.020029
      px      :     0.997597
      py      :     1.013886
      dz2     :     0.077491  d :     0.441429
      dxz     :     0.097095
      dyz     :     0.101470
      dx2y2   :     0.101962
      dxy     :     0.063412
      f0      :     0.009259  f :     0.050031
      f+1     :     0.005379
      f-1     :     0.007011
      f+2     :     0.007455
      f-2     :     0.007927
      f+3     :     0.006700
      f-3     :     0.006300
 49 C s       :     2.780776  s :     2.780776
      pz      :     1.015444  p :     3.021443
      px      :     0.999510
      py      :     1.006489
      dz2     :     0.102534  d :     0.414259
      dxz     :     0.051790
      dyz     :     0.081464
      dx2y2   :     0.083728
      dxy     :     0.094743
      f0      :     0.004557  f :     0.047052
      f+1     :     0.005712
      f-1     :     0.008797
      f+2     :     0.005271
      f-2     :     0.009343
      f+3     :     0.005236
      f-3     :     0.008138
 50 H s       :     0.801976  s :     0.801976
      pz      :     0.015246  p :     0.069006
      px      :     0.019327
      py      :     0.034433
 51 H s       :     0.798497  s :     0.798497
      pz      :     0.022561  p :     0.066462
      px      :     0.028788
      py      :     0.015113
 52 H s       :     0.801762  s :     0.801762
      pz      :     0.015859  p :     0.070183
      px      :     0.037375
      py      :     0.016950
 53 H s       :     0.796839  s :     0.796839
      pz      :     0.027051  p :     0.061624
      px      :     0.017678
      py      :     0.016895
 54 H s       :     0.796894  s :     0.796894
      pz      :     0.015302  p :     0.061579
      px      :     0.027743
      py      :     0.018535
 55 H s       :     0.802493  s :     0.802493
      pz      :     0.033861  p :     0.071108
      px      :     0.018335
      py      :     0.018911
 56 H s       :     0.802891  s :     0.802891
      pz      :     0.020860  p :     0.066535
      px      :     0.015736
      py      :     0.029939
 57 H s       :     0.793261  s :     0.793261
      pz      :     0.018414  p :     0.060398
      px      :     0.028669
      py      :     0.013314
 58 H s       :     0.797266  s :     0.797266
      pz      :     0.031512  p :     0.064308
      px      :     0.016362
      py      :     0.016433
 59 H s       :     0.805644  s :     0.805644
      pz      :     0.013226  p :     0.060443
      px      :     0.031358
      py      :     0.015859
 60 C s       :     2.776465  s :     2.776465
      pz      :     1.011417  p :     3.033706
      px      :     1.005915
      py      :     1.016374
      dz2     :     0.093999  d :     0.416143
      dxz     :     0.088008
      dyz     :     0.051793
      dx2y2   :     0.082171
      dxy     :     0.100170
      f0      :     0.004560  f :     0.047596
      f+1     :     0.008223
      f-1     :     0.005156
      f+2     :     0.007094
      f-2     :     0.007807
      f+3     :     0.008129
      f-3     :     0.006627
 61 C s       :     2.776747  s :     2.776747
      pz      :     1.012557  p :     3.026950
      px      :     1.008179
      py      :     1.006215
      dz2     :     0.062782  d :     0.408440
      dxz     :     0.084346
      dyz     :     0.103089
      dx2y2   :     0.096357
      dxy     :     0.061865
      f0      :     0.006974  f :     0.045191
      f+1     :     0.005618
      f-1     :     0.006627
      f+2     :     0.007038
      f-2     :     0.005627
      f+3     :     0.007156
      f-3     :     0.006150
 62 C s       :     2.777215  s :     2.777215
      pz      :     1.017795  p :     3.026462
      px      :     1.009349
      py      :     0.999317
      dz2     :     0.092373  d :     0.411330
      dxz     :     0.063623
      dyz     :     0.063027
      dx2y2   :     0.083533
      dxy     :     0.108774
      f0      :     0.005563  f :     0.046218
      f+1     :     0.003403
      f-1     :     0.005331
      f+2     :     0.007423
      f-2     :     0.008891
      f+3     :     0.008582
      f-3     :     0.007025
 63 C s       :     2.779163  s :     2.779163
      pz      :     1.006534  p :     3.017679
      px      :     1.010000
      py      :     1.001144
      dz2     :     0.094963  d :     0.422279
      dxz     :     0.098877
      dyz     :     0.055112
      dx2y2   :     0.103246
      dxy     :     0.070081
      f0      :     0.006208  f :     0.047358
      f+1     :     0.008800
      f-1     :     0.005151
      f+2     :     0.006231
      f-2     :     0.006316
      f+3     :     0.007354
      f-3     :     0.007298
 64 C s       :     2.767765  s :     2.767765
      pz      :     1.003066  p :     3.023787
      px      :     1.016714
      py      :     1.004007
      dz2     :     0.075579  d :     0.425468
      dxz     :     0.057163
      dyz     :     0.111967
      dx2y2   :     0.106291
      dxy     :     0.074468
      f0      :     0.005567  f :     0.049076
      f+1     :     0.005449
      f-1     :     0.008351
      f+2     :     0.007046
      f-2     :     0.008457
      f+3     :     0.006363
      f-3     :     0.007842
 65 H s       :     0.803155  s :     0.803155
      pz      :     0.013881  p :     0.063645
      px      :     0.020090
      py      :     0.029674
 66 H s       :     0.799329  s :     0.799329
      pz      :     0.032348  p :     0.065905
      px      :     0.018980
      py      :     0.014577
 67 H s       :     0.808771  s :     0.808771
      pz      :     0.022782  p :     0.072645
      px      :     0.032776
      py      :     0.017087
 68 H s       :     0.803301  s :     0.803301
      pz      :     0.023294  p :     0.064250
      px      :     0.014064
      py      :     0.026892
 69 H s       :     0.803866  s :     0.803866
      pz      :     0.017440  p :     0.066327
      px      :     0.025988
      py      :     0.022899
 70 H s       :     0.805914  s :     0.805914
      pz      :     0.036606  p :     0.067822
      px      :     0.015957
      py      :     0.015259
 71 H s       :     0.804701  s :     0.804701
      pz      :     0.014962  p :     0.063150
      px      :     0.014290
      py      :     0.033898
 72 H s       :     0.799375  s :     0.799375
      pz      :     0.032079  p :     0.066246
      px      :     0.019855
      py      :     0.014312
 73 H s       :     0.791833  s :     0.791833
      pz      :     0.025179  p :     0.058278
      px      :     0.012441
      py      :     0.020657
 74 H s       :     0.803408  s :     0.803408
      pz      :     0.019708  p :     0.074144
      px      :     0.037690
      py      :     0.016745
 75 C s       :     2.791107  s :     2.791107
      pz      :     0.999207  p :     3.027283
      px      :     1.009508
      py      :     1.018568
      dz2     :     0.085987  d :     0.394625
      dxz     :     0.098678
      dyz     :     0.066654
      dx2y2   :     0.079781
      dxy     :     0.063525
      f0      :     0.007640  f :     0.041894
      f+1     :     0.006073
      f-1     :     0.005141
      f+2     :     0.004966
      f-2     :     0.008284
      f+3     :     0.003537
      f-3     :     0.006253
 76 C s       :     2.796217  s :     2.796217
      pz      :     0.995365  p :     3.020504
      px      :     1.007040
      py      :     1.018099
      dz2     :     0.106889  d :     0.409741
      dxz     :     0.068306
      dyz     :     0.047394
      dx2y2   :     0.082173
      dxy     :     0.104979
      f0      :     0.004266  f :     0.045225
      f+1     :     0.007024
      f-1     :     0.004929
      f+2     :     0.008188
      f-2     :     0.007133
      f+3     :     0.007235
      f-3     :     0.006450
 77 C s       :     2.781147  s :     2.781147
      pz      :     1.003192  p :     3.033497
      px      :     1.010598
      py      :     1.019707
      dz2     :     0.090549  d :     0.411404
      dxz     :     0.058229
      dyz     :     0.108095
      dx2y2   :     0.096923
      dxy     :     0.057608
      f0      :     0.007235  f :     0.045205
      f+1     :     0.007862
      f-1     :     0.006216
      f+2     :     0.006100
      f-2     :     0.005287
      f+3     :     0.004957
      f-3     :     0.007549
 78 C s       :     2.798030  s :     2.798030
      pz      :     1.004909  p :     3.025441
      px      :     1.002278
      py      :     1.018254
      dz2     :     0.081207  d :     0.387646
      dxz     :     0.109316
      dyz     :     0.048516
      dx2y2   :     0.088765
      dxy     :     0.059841
      f0      :     0.006708  f :     0.042075
      f+1     :     0.005565
      f-1     :     0.007054
      f+2     :     0.004883
      f-2     :     0.006623
      f+3     :     0.006462
      f-3     :     0.004779
 79 C s       :     2.793549  s :     2.793549
      pz      :     1.002624  p :     3.035533
      px      :     1.014884
      py      :     1.018026
      dz2     :     0.080024  d :     0.374630
      dxz     :     0.055465
      dyz     :     0.091547
      dx2y2   :     0.061916
      dxy     :     0.085678
      f0      :     0.005748  f :     0.041441
      f+1     :     0.006121
      f-1     :     0.006368
      f+2     :     0.006254
      f-2     :     0.005432
      f+3     :     0.005562
      f-3     :     0.005956
 80 H s       :     0.800278  s :     0.800278
      pz      :     0.020464  p :     0.066663
      px      :     0.027830
      py      :     0.018369
 81 H s       :     0.807635  s :     0.807635
      pz      :     0.016128  p :     0.069562
      px      :     0.016587
      py      :     0.036848
 82 H s       :     0.805396  s :     0.805396
      pz      :     0.014319  p :     0.065081
      px      :     0.021701
      py      :     0.029061
 83 H s       :     0.803293  s :     0.803293
      pz      :     0.030848  p :     0.052896
      px      :     0.011793
      py      :     0.010255
 84 H s       :     0.799936  s :     0.799936
      pz      :     0.014798  p :     0.065818
      px      :     0.034008
      py      :     0.017013
 85 H s       :     0.806263  s :     0.806263
      pz      :     0.023221  p :     0.068905
      px      :     0.016145
      py      :     0.029539
 86 H s       :     0.804181  s :     0.804181
      pz      :     0.024646  p :     0.065667
      px      :     0.026064
      py      :     0.014957
 87 H s       :     0.803514  s :     0.803514
      pz      :     0.013855  p :     0.064110
      px      :     0.015079
      py      :     0.035177
 88 H s       :     0.804284  s :     0.804284
      pz      :     0.027597  p :     0.063395
      px      :     0.014012
      py      :     0.021787
 89 H s       :     0.810189  s :     0.810189
      pz      :     0.017530  p :     0.074752
      px      :     0.031379
      py      :     0.025843


                      *****************************
                      * 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      6.2030     6.0000    -0.2030     4.0039     3.6855     0.3184
  1 C      6.2150     6.0000    -0.2150     3.9829     3.6687     0.3142
  2 C      6.2309     6.0000    -0.2309     4.0016     3.6863     0.3153
  3 C      6.1981     6.0000    -0.1981     3.9688     3.6463     0.3225
  4 C      6.2698     6.0000    -0.2698     4.0062     3.6745     0.3317
  5 H      0.8888     1.0000     0.1112     0.9756     0.9232     0.0524
  6 H      0.8856     1.0000     0.1144     0.9815     0.9312     0.0503
  7 H      0.8919     1.0000     0.1081     0.9757     0.9250     0.0507
  8 H      0.8898     1.0000     0.1102     0.9760     0.9257     0.0504
  9 H      0.8811     1.0000     0.1189     0.9750     0.9246     0.0504
 10 H      0.8929     1.0000     0.1071     0.9774     0.9289     0.0484
 11 H      0.9048     1.0000     0.0952     0.9885     0.9353     0.0531
 12 H      0.8867     1.0000     0.1133     0.9778     0.9247     0.0531
 13 H      0.8702     1.0000     0.1298     0.9745     0.9274     0.0471
 14 H      0.8891     1.0000     0.1109     0.9725     0.9170     0.0555
 15 C      6.2136     6.0000    -0.2136     3.9958     3.6809     0.3149
 16 C      6.2449     6.0000    -0.2449     3.9791     3.6542     0.3248
 17 C      6.1923     6.0000    -0.1923     3.9501     3.6364     0.3136
 18 C      6.2474     6.0000    -0.2474     3.9881     3.6644     0.3237
 19 C      6.1984     6.0000    -0.1984     3.9809     3.6566     0.3243
 20 H      0.8819     1.0000     0.1181     0.9780     0.9291     0.0489
 21 H      0.8851     1.0000     0.1149     0.9765     0.9273     0.0492
 22 H      0.8768     1.0000     0.1232     0.9743     0.9233     0.0510
 23 H      0.8811     1.0000     0.1189     0.9747     0.9219     0.0528
 24 H      0.8857     1.0000     0.1143     0.9759     0.9262     0.0497
 25 H      0.9241     1.0000     0.0759     0.9905     0.9363     0.0542
 26 H      0.8770     1.0000     0.1230     0.9779     0.9299     0.0480
 27 H      0.9108     1.0000     0.0892     0.9857     0.9305     0.0552
 28 H      0.8806     1.0000     0.1194     0.9762     0.9246     0.0515
 29 H      0.8939     1.0000     0.1061     0.9895     0.9385     0.0510
 30 C      6.2073     6.0000    -0.2073     4.0293     3.7100     0.3192
 31 C      6.2183     6.0000    -0.2183     4.0359     3.7168     0.3192
 32 C      6.2404     6.0000    -0.2404     4.0008     3.6803     0.3205
 33 C      6.2247     6.0000    -0.2247     3.9837     3.6594     0.3243
 34 C      6.2079     6.0000    -0.2079     3.9779     3.6626     0.3153
 35 H      0.8860     1.0000     0.1140     0.9759     0.9250     0.0509
 36 H      0.8874     1.0000     0.1126     0.9809     0.9271     0.0538
 37 H      0.8759     1.0000     0.1241     0.9765     0.9259     0.0507
 38 H      0.8859     1.0000     0.1141     0.9782     0.9270     0.0512
 39 H      0.9085     1.0000     0.0915     0.9757     0.9191     0.0566
 40 H      0.8827     1.0000     0.1173     0.9748     0.9240     0.0508
 41 H      0.9037     1.0000     0.0963     0.9794     0.9248     0.0546
 42 H      0.8784     1.0000     0.1216     0.9753     0.9234     0.0519
 43 H      0.8898     1.0000     0.1102     0.9747     0.9225     0.0522
 44 H      0.8998     1.0000     0.1002     0.9744     0.9227     0.0518
 45 C      6.2021     6.0000    -0.2021     4.0300     3.7172     0.3128
 46 C      6.2110     6.0000    -0.2110     3.9800     3.6686     0.3114
 47 C      6.2364     6.0000    -0.2364     3.9673     3.6453     0.3220
 48 C      6.1547     6.0000    -0.1547     3.9882     3.6723     0.3160
 49 C      6.2467     6.0000    -0.2467     4.0353     3.7123     0.3230
 50 H      0.8857     1.0000     0.1143     0.9825     0.9332     0.0493
 51 H      0.8883     1.0000     0.1117     0.9765     0.9259     0.0505
 52 H      0.8870     1.0000     0.1130     0.9834     0.9348     0.0485
 53 H      0.8905     1.0000     0.1095     0.9771     0.9241     0.0531
 54 H      0.9021     1.0000     0.0979     0.9870     0.9343     0.0527
 55 H      0.8914     1.0000     0.1086     0.9823     0.9324     0.0499
 56 H      0.8918     1.0000     0.1082     0.9827     0.9304     0.0523
 57 H      0.9564     1.0000     0.0436     1.0236     0.9650     0.0586
 58 H      0.8908     1.0000     0.1092     0.9751     0.9234     0.0517
 59 H      0.8735     1.0000     0.1265     0.9732     0.9214     0.0518
 60 C      6.2465     6.0000    -0.2465     4.0115     3.6904     0.3211
 61 C      6.1651     6.0000    -0.1651     3.9747     3.6591     0.3155
 62 C      6.2285     6.0000    -0.2285     3.9781     3.6611     0.3170
 63 C      6.2229     6.0000    -0.2229     3.9651     3.6468     0.3183
 64 C      6.1827     6.0000    -0.1827     3.9977     3.6877     0.3100
 65 H      0.8796     1.0000     0.1204     0.9788     0.9288     0.0500
 66 H      0.9057     1.0000     0.0943     0.9896     0.9345     0.0551
 67 H      0.9431     1.0000     0.0569     1.0023     0.9456     0.0567
 68 H      0.8847     1.0000     0.1153     0.9762     0.9256     0.0506
 69 H      0.8944     1.0000     0.1056     0.9789     0.9274     0.0515
 70 H      0.8829     1.0000     0.1171     0.9791     0.9297     0.0494
 71 H      0.8867     1.0000     0.1133     0.9765     0.9255     0.0511
 72 H      0.8965     1.0000     0.1035     0.9782     0.9263     0.0519
 73 H      0.9061     1.0000     0.0939     0.9803     0.9244     0.0559
 74 H      0.8787     1.0000     0.1213     0.9807     0.9341     0.0465
 75 C      6.2002     6.0000    -0.2002     3.9642     3.6464     0.3177
 76 C      6.2297     6.0000    -0.2297     3.9854     3.6645     0.3209
 77 C      6.2302     6.0000    -0.2302     3.9847     3.6687     0.3160
 78 C      6.2156     6.0000    -0.2156     3.9648     3.6428     0.3220
 79 C      6.2378     6.0000    -0.2378     4.0011     3.6812     0.3199
 80 H      0.8953     1.0000     0.1047     0.9783     0.9265     0.0518
 81 H      0.8857     1.0000     0.1143     0.9784     0.9291     0.0493
 82 H      0.8903     1.0000     0.1097     0.9766     0.9257     0.0509
 83 H      0.8856     1.0000     0.1144     0.9753     0.9198     0.0554
 84 H      0.8936     1.0000     0.1064     0.9755     0.9236     0.0519
 85 H      0.8812     1.0000     0.1188     0.9755     0.9262     0.0493
 86 H      0.8902     1.0000     0.1098     0.9840     0.9326     0.0514
 87 H      0.8943     1.0000     0.1057     0.9817     0.9294     0.0522
 88 H      0.8911     1.0000     0.1089     0.9795     0.9275     0.0520
 89 H      0.8789     1.0000     0.1211     0.9798     0.9328     0.0470

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9293 B(  0-C ,  4-C ) :   0.9149 B(  0-C ,  5-H ) :   0.9359 
B(  0-C ,  6-H ) :   0.9363 B(  1-C ,  2-C ) :   0.9099 B(  1-C ,  7-H ) :   0.9362 
B(  1-C ,  8-H ) :   0.9441 B(  2-C ,  3-C ) :   0.9175 B(  2-C ,  9-H ) :   0.9299 
B(  2-C , 10-H ) :   0.9560 B(  3-C ,  4-C ) :   0.9106 B(  3-C , 11-H ) :   0.9316 
B(  3-C , 12-H ) :   0.9342 B(  4-C , 13-H ) :   0.9373 B(  4-C , 14-H ) :   0.9360 
B( 15-C , 16-C ) :   0.9130 B( 15-C , 19-C ) :   0.9204 B( 15-C , 20-H ) :   0.9473 
B( 15-C , 21-H ) :   0.9326 B( 16-C , 17-C ) :   0.9005 B( 16-C , 22-H ) :   0.9258 
B( 16-C , 23-H ) :   0.9458 B( 17-C , 18-C ) :   0.9209 B( 17-C , 24-H ) :   0.9321 
B( 17-C , 25-H ) :   0.9329 B( 18-C , 19-C ) :   0.8946 B( 18-C , 26-H ) :   0.9382 
B( 18-C , 27-H ) :   0.9497 B( 19-C , 28-H ) :   0.9229 B( 19-C , 29-H ) :   0.9499 
B( 30-C , 31-C ) :   0.9335 B( 30-C , 34-C ) :   0.9365 B( 30-C , 35-H ) :   0.9367 
B( 30-C , 36-H ) :   0.9244 B( 31-C , 32-C ) :   0.9289 B( 31-C , 37-H ) :   0.9375 
B( 31-C , 38-H ) :   0.9356 B( 32-C , 33-C ) :   0.9265 B( 32-C , 39-H ) :   0.9318 
B( 32-C , 40-H ) :   0.9314 B( 33-C , 34-C ) :   0.9105 B( 33-C , 41-H ) :   0.9363 
B( 33-C , 42-H ) :   0.9232 B( 34-C , 43-H ) :   0.9324 B( 34-C , 44-H ) :   0.9393 
B( 45-C , 46-C ) :   0.9393 B( 45-C , 49-C ) :   0.9267 B( 45-C , 50-H ) :   0.9378 
B( 45-C , 51-H ) :   0.9400 B( 46-C , 47-C ) :   0.8973 B( 46-C , 52-H ) :   0.9460 
B( 46-C , 53-H ) :   0.9271 B( 47-C , 48-C ) :   0.8996 B( 47-C , 54-H ) :   0.9370 
B( 47-C , 55-H ) :   0.9399 B( 48-C , 49-C ) :   0.9390 B( 48-C , 56-H ) :   0.9388 
B( 48-C , 57-H ) :   0.9328 B( 49-C , 58-H ) :   0.9380 B( 49-C , 59-H ) :   0.9283 
B( 60-C , 61-C ) :   0.9154 B( 60-C , 64-C ) :   0.9223 B( 60-C , 65-H ) :   0.9220 
B( 60-C , 66-H ) :   0.9487 B( 61-C , 62-C ) :   0.9180 B( 61-C , 67-H ) :   0.9480 
B( 61-C , 68-H ) :   0.9259 B( 62-C , 63-C ) :   0.9033 B( 62-C , 69-H ) :   0.9436 
B( 62-C , 70-H ) :   0.9385 B( 63-C , 64-C ) :   0.9209 B( 63-C , 71-H ) :   0.9393 
B( 63-C , 72-H ) :   0.9357 B( 64-C , 73-H ) :   0.9372 B( 64-C , 74-H ) :   0.9400 
B( 75-C , 76-C ) :   0.9135 B( 75-C , 79-C ) :   0.9106 B( 75-C , 80-H ) :   0.9394 
B( 75-C , 81-H ) :   0.9394 B( 76-C , 77-C ) :   0.9201 B( 76-C , 82-H ) :   0.9416 
B( 76-C , 83-H ) :   0.9213 B( 77-C , 78-C ) :   0.9075 B( 77-C , 84-H ) :   0.9454 
B( 77-C , 85-H ) :   0.9354 B( 78-C , 79-C ) :   0.9071 B( 78-C , 86-H ) :   0.9394 
B( 78-C , 87-H ) :   0.9381 B( 79-C , 88-H ) :   0.9376 B( 79-C , 89-H ) :   0.9437 



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

Total time                : 1869.486 sec
Integral trafo            :   18.608 sec (  1.0%)
FC preparation            :   39.543 sec (  2.1%)
I/O of integrals          :    0.582 sec (  0.0%)
K(i,j) Operators          :   99.656 sec (  5.3%)
T(i,j) pair energies      :    8.352 sec (  0.4%)
V-calculation             :    0.126 sec (  0.0%)
V**(-1/2)                 :    0.900 sec (  0.0%)
Gamma(ia|P)               :   91.814 sec (  4.9%)
Gamma-Trafo               :    6.721 sec (  0.4%)
D(virtual)                :    2.744 sec (  0.1%)
D(internal)               :  266.651 sec ( 14.3%)
W(virtual)                :    5.492 sec (  0.3%)
W(internal)               :  582.739 sec ( 31.2%)
L(virtual)                :  103.271 sec (  5.5%)
L(internal)               :    3.357 sec (  0.2%)
G(D)                      :   24.676 sec (  1.3%)
G(Z)                      :   25.692 sec (  1.4%)
Z-Vector Solution         :   74.766 sec (  4.0%)
3-Index Derivative        :  135.040 sec (  7.2%)
2-Index Derivative        :    1.206 sec (  0.1%)
Separable Gradient (RIJ)  :   26.685 sec (  1.4%)
Separable Gradient (COSX) :  202.655 sec ( 10.8%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.292060707 Eh
---------------------------------------

The final MP2 gradient
  0:   0.01084000   0.00716887  -0.02190459
  1:   0.02973108  -0.01094172   0.01273826
  2:  -0.01313609   0.02577504   0.02335605
  3:   0.00861929   0.01317279  -0.00636057
  4:  -0.04483750  -0.06035196  -0.05642919
  5:   0.01174607   0.01553873   0.00332895
  6:   0.00016876   0.00284413  -0.00332495
  7:   0.00511899   0.01155154   0.00297244
  8:  -0.01015115  -0.00857821  -0.00577127
  9:  -0.00271631   0.00916831  -0.00115333
 10:  -0.00337020  -0.04277706  -0.02274034
 11:  -0.00178660  -0.01253020  -0.00926497
 12:  -0.00072499   0.02224569   0.02972750
 13:   0.01254180   0.03209996   0.02697304
 14:  -0.00155721  -0.00331433   0.02667879
 15:  -0.00665480  -0.00237224  -0.03020413
 16:  -0.00981687  -0.02062660   0.00632445
 17:   0.00148687  -0.00823114   0.00929445
 18:  -0.02053674   0.03064745   0.04713003
 19:   0.00173187  -0.00821280  -0.04308101
 20:   0.00422134  -0.01308410   0.01637042
 21:   0.00922198   0.00134107   0.00111832
 22:  -0.00146953   0.01178864   0.01089796
 23:   0.00717611  -0.00083248  -0.00707416
 24:   0.01378532  -0.01330550  -0.00629876
 25:   0.00393259   0.00491816   0.00159786
 26:   0.01507934   0.01471771  -0.01778620
 27:   0.00053724  -0.00260243   0.00176273
 28:  -0.01942140  -0.00999710   0.00959009
 29:  -0.00049017   0.01524072   0.00107840
 30:   0.01972979   0.01096822  -0.00161399
 31:   0.01376276  -0.02044215  -0.00366418
 32:  -0.02913340   0.03738325   0.02347479
 33:  -0.00029532   0.01277221   0.01024318
 34:   0.00147754  -0.01112769   0.04098907
 35:   0.00551880   0.01082484  -0.01331873
 36:  -0.02649771  -0.01317673  -0.01060545
 37:   0.00478235   0.00034834   0.00632256
 38:   0.00323620   0.00310968   0.00774233
 39:   0.00634022  -0.01245005  -0.00845606
 40:   0.00654768  -0.00921675   0.00203100
 41:  -0.01239405  -0.01208981  -0.01026492
 42:   0.00471901   0.00867118  -0.02127331
 43:   0.00493472  -0.00080194  -0.01394884
 44:  -0.00169370  -0.00389261  -0.00688494
 45:   0.01312070  -0.00771743   0.00836919
 46:   0.02876004   0.00343063  -0.04579433
 47:  -0.01563012  -0.02442941   0.04136030
 48:   0.02858124  -0.02497746  -0.02550449
 49:  -0.01855403   0.03137180   0.03221633
 50:   0.00308726   0.01503128  -0.00488707
 51:   0.00134541  -0.00368498   0.01049989
 52:  -0.02184798   0.00935262  -0.00185475
 53:  -0.00352146   0.01133089   0.01663668
 54:   0.01498830   0.00056852  -0.00188077
 55:  -0.00059001   0.00123839  -0.02355698
 56:   0.00315231  -0.00648188  -0.00015946
 57:  -0.01855479   0.00025042   0.00806303
 58:   0.00563840   0.00318984  -0.00100159
 59:  -0.01830993  -0.00936737  -0.01213691
 60:   0.01184601  -0.00657576  -0.00122816
 61:  -0.00907878  -0.00248625  -0.01526036
 62:   0.00245566   0.00011773   0.02814906
 63:   0.00911209   0.00069596  -0.02869454
 64:   0.03780365   0.05259421   0.02982775
 65:   0.00764838   0.00440026  -0.00494416
 66:  -0.01033226  -0.00455286  -0.00422433
 67:   0.02306122  -0.00935055   0.01009817
 68:  -0.00216290   0.00358688   0.00423834
 69:   0.00843409  -0.00620377   0.00478145
 70:  -0.00610846  -0.00024176  -0.00892348
 71:  -0.00248195  -0.00828817  -0.00533223
 72:  -0.01648750   0.00592026   0.00587345
 73:  -0.01774401  -0.01833373  -0.01348108
 74:  -0.03704359  -0.01222430  -0.00034862
 75:   0.01185554   0.02601185  -0.00244235
 76:   0.02891640  -0.00041509   0.02211986
 77:  -0.01228858  -0.01137882  -0.01372352
 78:   0.00532283   0.00702023   0.01594698
 79:  -0.07106700  -0.04089479   0.01546146
 80:   0.00345278  -0.00490801   0.00604061
 81:   0.00444476  -0.01296614  -0.00310701
 82:   0.00105192   0.00192992  -0.00056961
 83:  -0.01125184   0.00017590  -0.04276130
 84:  -0.00410462   0.00617906  -0.00501639
 85:   0.00836210   0.00944580   0.00816105
 86:   0.00868009   0.00276516  -0.00393130
 87:  -0.00746322  -0.00606710  -0.00516782
 88:   0.00369472   0.00570887   0.00750726
 89:   0.02975359   0.01783495   0.00046247

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.279006
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1574.6 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.292060707348
-------------------------   --------------------


                            ***************************************
                            *     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  = (32.308889, 35.374466 32.852017)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.43751      -0.21084       0.46249
Nuclear contribution   :      0.49004       0.23297      -0.49004
                        -----------------------------------------
Total Dipole Moment    :      0.05252       0.02213      -0.02755
                        -----------------------------------------
Magnitude (a.u.)       :      0.06330
Magnitude (Debye)      :      0.16090



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003686     0.002822     0.002374 
Rotational constants in MHz :   110.496148    84.592360    71.179421 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.003742    -0.063180     0.001231 
x,y,z [Debye]:    -0.009513    -0.160590     0.003129 

 

                         *** 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  = (32.308889, 35.374466 32.852017)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.43670      -0.21116       0.46126
Nuclear contribution   :      0.49004       0.23297      -0.49004
                        -----------------------------------------
Total Dipole Moment    :      0.05333       0.02181      -0.02878
                        -----------------------------------------
Magnitude (a.u.)       :      0.06441
Magnitude (Debye)      :      0.16371



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003686     0.002822     0.002374 
Rotational constants in MHz :   110.496148    84.592360    71.179421 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.004358    -0.064226     0.002131 
x,y,z [Debye]:    -0.011076    -0.163250     0.005416 

 

                           *** 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  = (32.308889, 35.374466 32.852017)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.43663      -0.21696       0.43864
Nuclear contribution   :      0.49004       0.23297      -0.49004
                        -----------------------------------------
Total Dipole Moment    :      0.05341       0.01601      -0.05140
                        -----------------------------------------
Magnitude (a.u.)       :      0.07583
Magnitude (Debye)      :      0.19274



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003686     0.002822     0.002374 
Rotational constants in MHz :   110.496148    84.592360    71.179421 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.022517    -0.070783     0.015259 
x,y,z [Debye]:    -0.057235    -0.179916     0.038785 

 

Timings for individual modules:

Sum of individual times         ...     2139.798 sec (=  35.663 min)
GTO integral calculation        ...        5.439 sec (=   0.091 min)   0.3 %
SCF iterations                  ...      261.367 sec (=   4.356 min)  12.2 %
MP2 module                      ...     1872.992 sec (=  31.217 min)  87.5 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 35 minutes 46 seconds 410 msec
