
                                 *****************
                                 * 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  17.53  18.86  17.54  #1
| 14>   C  18.8  18.94  16.66  #2
| 15>   C  18.59  17.94  15.48  #3
| 16>   C  17.13  17.37  15.69  #4
| 17>   C  16.52  17.94  16.87  #5
| 18>   H  17.09  19.81  17.78  #6
| 19>   H  17.72  18.34  18.4  #7
| 20>   H  19.66  18.78  17.22  #8
| 21>   H  18.84  19.94  16.24  #9
| 22>   H  19.28  17.23  15.56  #10
| 23>   H  18.79  18.45  14.51  #11
| 24>   H  17.02  16.3  15.79  #12
| 25>   H  16.51  17.58  14.83  #13
| 26>   H  16.16  17.18  17.55  #14
| 27>   H  15.75  18.53  16.47  #15
| 28>   C  16.81  14.09  17.85  #16
| 29>   C  17.87  14.93  18.59  #17
| 30>   C  17.26  15.46  19.81  #18
| 31>   C  15.86  14.86  19.94  #19
| 32>   C  15.48  14.18  18.68  #20
| 33>   H  17.14  13.1  17.78  #21
| 34>   H  16.7  14.58  16.89  #22
| 35>   H  18.35  15.73  17.99  #23
| 36>   H  18.69  14.24  18.87  #24
| 37>   H  17.16  16.55  19.79  #25
| 38>   H  17.75  15.23  20.74  #26
| 39>   H  15.12  15.67  20.1  #27
| 40>   H  15.77  14.23  20.8  #28
| 41>   H  14.71  14.74  18.01  #29
| 42>   H  15.09  13.21  18.85  #30
| 43>   C  22.06  16.39  15.63  #31
| 44>   C  22.51  17.54  16.53  #32
| 45>   C  23.97  17.77  16.18  #33
| 46>   C  24.49  16.45  15.55  #34
| 47>   C  23.3  15.61  15.17  #35
| 48>   H  21.61  16.8  14.76  #36
| 49>   H  21.35  15.63  16.17  #37
| 50>   H  22.49  17.13  17.52  #38
| 51>   H  22.03  18.48  16.43  #39
| 52>   H  24.56  18.15  17.05  #40
| 53>   H  24.07  18.59  15.45  #41
| 54>   H  25.11  15.89  16.3  #42
| 55>   H  25.19  16.74  14.7  #43
| 56>   H  23.26  14.63  15.72  #44
| 57>   H  23.3  15.34  14.11  #45
| 58>   C  19.69  16.43  22.37  #46
| 59>   C  20.16  14.93  22.63  #47
| 60>   C  20.88  14.46  21.25  #48
| 61>   C  21.23  15.81  20.42  #49
| 62>   C  20.41  16.89  21.06  #50
| 63>   H  20.05  17.1  23.19  #51
| 64>   H  18.6  16.51  22.31  #52
| 65>   H  19.28  14.37  22.7  #53
| 66>   H  20.78  14.84  23.57  #54
| 67>   H  20.19  13.78  20.85  #55
| 68>   H  21.83  13.88  21.54  #56
| 69>   H  21  15.8  19.36  #57
| 70>   H  22.27  16.1  20.55  #58
| 71>   H  19.71  17.1  20.25  #59
| 72>   H  20.97  17.8  21.16  #60
| 73>   C  15.39  18.74  12.83  #61
| 74>   C  16.47  19.71  13.26  #62
| 75>   C  17.56  19.58  12.26  #63
| 76>   C  17.17  18.51  11.22  #64
| 77>   C  15.87  17.84  11.67  #65
| 78>   H  14.5  19.23  12.67  #66
| 79>   H  15.15  18.15  13.65  #67
| 80>   H  16.83  19.59  14.3  #68
| 81>   H  15.9  20.72  13.21  #69
| 82>   H  18.46  19.18  12.74  #70
| 83>   H  17.83  20.55  11.82  #71
| 84>   H  17.96  17.72  11.22  #72
| 85>   H  17.01  18.95  10.26  #73
| 86>   H  16.06  16.86  11.99  #74
| 87>   H  15.09  17.79  10.91  #75
| 88>   C  21.61  21.15  14.26  #76
| 89>   C  21.73  19.9  13.39  #77
| 90>   C  21.94  20.31  11.86  #78
| 91>   C  21.76  21.84  11.88  #79
| 92>   C  21.6  22.36  13.29  #80
| 93>   H  22.43  21.04  15  #81
| 94>   H  20.57  21.13  14.64  #82
| 95>   H  20.81  19.35  13.51  #83
| 96>   H  22.54  19.21  13.72  #84
| 97>   H  21.16  19.87  11.23  #85
| 98>   H  22.92  20.06  11.46  #86
| 99>   H  20.84  22.17  11.33  #87
|100>   H  22.45  22.4  11.3  #88
|101>   H  20.68  22.89  13.49  #89
|102>   H  22.38  23.03  13.56  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     17.530000   18.860000   17.540000
  C     18.800000   18.940000   16.660000
  C     18.590000   17.940000   15.480000
  C     17.130000   17.370000   15.690000
  C     16.520000   17.940000   16.870000
  H     17.090000   19.810000   17.780000
  H     17.720000   18.340000   18.400000
  H     19.660000   18.780000   17.220000
  H     18.840000   19.940000   16.240000
  H     19.280000   17.230000   15.560000
  H     18.790000   18.450000   14.510000
  H     17.020000   16.300000   15.790000
  H     16.510000   17.580000   14.830000
  H     16.160000   17.180000   17.550000
  H     15.750000   18.530000   16.470000
  C     16.810000   14.090000   17.850000
  C     17.870000   14.930000   18.590000
  C     17.260000   15.460000   19.810000
  C     15.860000   14.860000   19.940000
  C     15.480000   14.180000   18.680000
  H     17.140000   13.100000   17.780000
  H     16.700000   14.580000   16.890000
  H     18.350000   15.730000   17.990000
  H     18.690000   14.240000   18.870000
  H     17.160000   16.550000   19.790000
  H     17.750000   15.230000   20.740000
  H     15.120000   15.670000   20.100000
  H     15.770000   14.230000   20.800000
  H     14.710000   14.740000   18.010000
  H     15.090000   13.210000   18.850000
  C     22.060000   16.390000   15.630000
  C     22.510000   17.540000   16.530000
  C     23.970000   17.770000   16.180000
  C     24.490000   16.450000   15.550000
  C     23.300000   15.610000   15.170000
  H     21.610000   16.800000   14.760000
  H     21.350000   15.630000   16.170000
  H     22.490000   17.130000   17.520000
  H     22.030000   18.480000   16.430000
  H     24.560000   18.150000   17.050000
  H     24.070000   18.590000   15.450000
  H     25.110000   15.890000   16.300000
  H     25.190000   16.740000   14.700000
  H     23.260000   14.630000   15.720000
  H     23.300000   15.340000   14.110000
  C     19.690000   16.430000   22.370000
  C     20.160000   14.930000   22.630000
  C     20.880000   14.460000   21.250000
  C     21.230000   15.810000   20.420000
  C     20.410000   16.890000   21.060000
  H     20.050000   17.100000   23.190000
  H     18.600000   16.510000   22.310000
  H     19.280000   14.370000   22.700000
  H     20.780000   14.840000   23.570000
  H     20.190000   13.780000   20.850000
  H     21.830000   13.880000   21.540000
  H     21.000000   15.800000   19.360000
  H     22.270000   16.100000   20.550000
  H     19.710000   17.100000   20.250000
  H     20.970000   17.800000   21.160000
  C     15.390000   18.740000   12.830000
  C     16.470000   19.710000   13.260000
  C     17.560000   19.580000   12.260000
  C     17.170000   18.510000   11.220000
  C     15.870000   17.840000   11.670000
  H     14.500000   19.230000   12.670000
  H     15.150000   18.150000   13.650000
  H     16.830000   19.590000   14.300000
  H     15.900000   20.720000   13.210000
  H     18.460000   19.180000   12.740000
  H     17.830000   20.550000   11.820000
  H     17.960000   17.720000   11.220000
  H     17.010000   18.950000   10.260000
  H     16.060000   16.860000   11.990000
  H     15.090000   17.790000   10.910000
  C     21.610000   21.150000   14.260000
  C     21.730000   19.900000   13.390000
  C     21.940000   20.310000   11.860000
  C     21.760000   21.840000   11.880000
  C     21.600000   22.360000   13.290000
  H     22.430000   21.040000   15.000000
  H     20.570000   21.130000   14.640000
  H     20.810000   19.350000   13.510000
  H     22.540000   19.210000   13.720000
  H     21.160000   19.870000   11.230000
  H     22.920000   20.060000   11.460000
  H     20.840000   22.170000   11.330000
  H     22.450000   22.400000   11.300000
  H     20.680000   22.890000   13.490000
  H     22.380000   23.030000   13.560000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   33.126899   35.640235   33.145796
   1 C     6.0000    0    12.011   35.526851   35.791413   31.482837
   2 C     6.0000    0    12.011   35.130009   33.901687   29.252961
   3 C     6.0000    0    12.011   32.371009   32.824543   29.649803
   4 C     6.0000    0    12.011   31.218276   33.901687   31.879680
   5 H     1.0000    0     1.008   32.295420   37.435475   33.599331
   6 H     1.0000    0     1.008   33.485947   34.657577   34.770961
   7 H     1.0000    0     1.008   37.152016   35.489057   32.541084
   8 H     1.0000    0     1.008   35.602440   37.681139   30.689152
   9 H     1.0000    0     1.008   36.433920   32.559981   29.404139
  10 H     1.0000    0     1.008   35.507954   34.865447   27.419926
  11 H     1.0000    0     1.008   32.163139   30.802536   29.838776
  12 H     1.0000    0     1.008   31.199378   33.221385   28.024639
  13 H     1.0000    0     1.008   30.537974   32.465495   33.164694
  14 H     1.0000    0     1.008   29.763187   35.016625   31.123789
  15 C     6.0000    0    12.011   31.766296   26.626241   33.731611
  16 C     6.0000    0    12.011   33.769406   28.213611   35.130009
  17 C     6.0000    0    12.011   32.616673   29.215166   37.435475
  18 C     6.0000    0    12.011   29.971056   28.081330   37.681139
  19 C     6.0000    0    12.011   29.252961   26.796317   35.300084
  20 H     1.0000    0     1.008   32.389906   24.755412   33.599331
  21 H     1.0000    0     1.008   31.558426   27.552207   31.917474
  22 H     1.0000    0     1.008   34.676475   29.725392   33.996173
  23 H     1.0000    0     1.008   35.318981   26.909700   35.659132
  24 H     1.0000    0     1.008   32.427700   31.274968   37.397680
  25 H     1.0000    0     1.008   33.542639   28.780529   39.192920
  26 H     1.0000    0     1.008   28.572659   29.612009   37.983495
  27 H     1.0000    0     1.008   29.800981   26.890803   39.306304
  28 H     1.0000    0     1.008   27.797871   27.854563   34.033968
  29 H     1.0000    0     1.008   28.515967   24.963282   35.621338
  30 C     6.0000    0    12.011   41.687359   30.972611   29.536419
  31 C     6.0000    0    12.011   42.537735   33.145796   31.237173
  32 C     6.0000    0    12.011   45.296735   33.580433   30.575769
  33 C     6.0000    0    12.011   46.279393   31.085995   29.385241
  34 C     6.0000    0    12.011   44.030619   29.498625   28.667145
  35 H     1.0000    0     1.008   40.836982   31.747399   27.892358
  36 H     1.0000    0     1.008   40.345653   29.536419   30.556872
  37 H     1.0000    0     1.008   42.499941   32.371009   33.108002
  38 H     1.0000    0     1.008   41.630667   34.922139   31.048200
  39 H     1.0000    0     1.008   46.411674   34.298529   32.219831
  40 H     1.0000    0     1.008   45.485708   35.130009   29.196269
  41 H     1.0000    0     1.008   47.451023   30.027748   30.802536
  42 H     1.0000    0     1.008   47.602201   31.634015   27.778974
  43 H     1.0000    0     1.008   43.955030   27.646693   29.706495
  44 H     1.0000    0     1.008   44.030619   28.988399   26.664036
  45 C     6.0000    0    12.011   37.208708   31.048200   42.273174
  46 C     6.0000    0    12.011   38.096879   28.213611   42.764502
  47 C     6.0000    0    12.011   39.457482   27.325440   40.156680
  48 C     6.0000    0    12.011   40.118886   29.876570   38.588208
  49 C     6.0000    0    12.011   38.569310   31.917474   39.797632
  50 H     1.0000    0     1.008   37.889009   32.314317   43.822749
  51 H     1.0000    0     1.008   35.148906   31.199378   42.159790
  52 H     1.0000    0     1.008   36.433920   27.155365   42.896783
  53 H     1.0000    0     1.008   39.268509   28.043536   44.540845
  54 H     1.0000    0     1.008   38.153571   26.040426   39.400790
  55 H     1.0000    0     1.008   41.252722   26.229399   40.704701
  56 H     1.0000    0     1.008   39.684249   29.857673   36.585098
  57 H     1.0000    0     1.008   42.084201   30.424591   38.833872
  58 H     1.0000    0     1.008   37.246502   32.314317   38.266954
  59 H     1.0000    0     1.008   39.627557   33.637125   39.986605
  60 C     6.0000    0    12.011   29.082885   35.413468   24.245186
  61 C     6.0000    0    12.011   31.123789   37.246502   25.057769
  62 C     6.0000    0    12.011   33.183591   37.000838   23.168042
  63 C     6.0000    0    12.011   32.446598   34.978831   21.202727
  64 C     6.0000    0    12.011   29.989954   33.712714   22.053104
  65 H     1.0000    0     1.008   27.401029   36.339434   23.942830
  66 H     1.0000    0     1.008   28.629351   34.298529   25.794762
  67 H     1.0000    0     1.008   31.804091   37.019735   27.023084
  68 H     1.0000    0     1.008   30.046646   39.155125   24.963282
  69 H     1.0000    0     1.008   34.884344   36.244947   24.075111
  70 H     1.0000    0     1.008   33.693817   38.833872   22.336563
  71 H     1.0000    0     1.008   33.939481   33.485947   21.202727
  72 H     1.0000    0     1.008   32.144242   35.810310   19.388590
  73 H     1.0000    0     1.008   30.349002   31.860783   22.657816
  74 H     1.0000    0     1.008   28.515967   33.618228   20.616912
  75 C     6.0000    0    12.011   40.836982   39.967708   26.947495
  76 C     6.0000    0    12.011   41.063749   37.605550   25.303433
  77 C     6.0000    0    12.011   41.460591   38.380338   22.412152
  78 C     6.0000    0    12.011   41.120441   41.271619   22.449946
  79 C     6.0000    0    12.011   40.818084   42.254276   25.114460
  80 H     1.0000    0     1.008   42.386557   39.759838   28.345892
  81 H     1.0000    0     1.008   38.871667   39.929913   27.665591
  82 H     1.0000    0     1.008   39.325201   36.566201   25.530200
  83 H     1.0000    0     1.008   42.594427   36.301639   25.927043
  84 H     1.0000    0     1.008   39.986605   37.548858   21.221624
  85 H     1.0000    0     1.008   43.312523   37.907906   21.656261
  86 H     1.0000    0     1.008   39.381893   41.895228   21.410597
  87 H     1.0000    0     1.008   42.424352   42.329865   21.353905
  88 H     1.0000    0     1.008   39.079536   43.255831   25.492406
  89 H     1.0000    0     1.008   42.292071   43.520393   25.624686

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.547158686108     0.00000000     0.00000000
 C      2   1   0     1.560929210438   106.64360426     0.00000000
 C      3   2   1     1.581328555361   104.75852936     3.23902184
 C      4   3   2     1.445475700245   110.84844560   359.35964760
 H      1   2   3     1.074104277992   114.68422959   229.89435224
 H      1   2   3     1.022790301088   110.61311831   105.13129346
 H      2   1   3     1.038652973808   111.40985166   233.95676239
 H      2   1   3     1.085357084097   107.33725162   115.10516361
 H      3   2   1     0.993277403347   107.67347999   243.97775248
 H      3   2   1     1.114001795331   109.92528532   129.15025033
 H      4   3   2     1.080277742065   117.60239990   237.51583879
 H      4   3   2     1.080786750474   110.72808465   120.87127142
 H      5   4   3     1.081480466768   112.12634870   233.89781346
 H      5   4   3     1.049285471166   102.72151578   112.29624000
 C     12   4   3     3.028497977546   142.44968937    95.31725403
 C     16  12   4     1.541687387248    83.17809767   321.11964788
 C     17  16  12     1.463352315746   108.11346930   112.99262397
 C     18  17  16     1.528692251567   108.08954686     5.53925952
 C     19  18  17     1.481350734971   110.04538448   348.44192605
 H     16  12   4     1.045896744426   128.55982522   211.79886274
 H     16  12   4     1.083420509313    22.22346892   158.36557874
 H     17  16  12     1.109233969909   115.52176980   346.99740714
 H     17  16  12     1.107655181002   106.91332815   230.06935063
 H     18  17  16     1.094760247726   112.54775917   246.38029729
 H     18  17  16     1.076057619275   116.95603577   123.73953733
 H     19  18  17     1.108738021356   109.68028045   231.38742883
 H     19  18  17     1.069859803900   112.11854130   115.20700673
 H     20  19  18     1.164216474716   115.99924048   255.05695435
 H     20  19  18     1.059197809665   112.22963786   131.88880702
 C     10   3   2     2.904978485290   150.85815229   299.27304750
 C     31  10   3     1.528070678994    94.49636310    43.11080150
 C     32  31  10     1.518881167175   105.14807625   207.94809045
 C     33  32  31     1.552320843125   106.66357073   337.65270648
 C     34  33  32     1.505357100491   108.18804091    15.81244498
 H     31  10   3     1.061838029080    57.52341501   294.04737758
 H     31  10   3     1.171878833327    67.59401669   156.45501836
 H     32  31  10     1.071727577326   104.51658050    95.67119482
 H     32  31  10     1.060188662456   118.57980082   326.42904229
 H     33  32  31     1.117765628385   112.30281252   210.36372427
 H     33  32  31     1.102406458617   110.63538098    96.63659360
 H     34  33  32     1.122719911643   109.75598963   256.89482239
 H     34  33  32     1.138683450306   106.99671808   141.56782168
 H     35  34  33     1.124499888839   113.01399356   242.14056156
 H     35  34  33     1.093846424321   112.47974566   123.44643475
 C     26  18  17     2.803658324404   136.55851051    92.07032034
 C     46  26  18     1.593267083699    84.03257976   216.16993423
 C     47  46  26     1.625945878558   105.32337674    72.82316572
 C     48  47  46     1.622929450099   106.80463170    17.73698351
 C     49  48  47     1.499466571818   105.24282677   344.17801560
 H     46  26  18     1.118436408563   154.87398074    88.98094262
 H     46  26  18     1.094577544078    46.39791793    88.19050506
 H     47  46  26     1.045418576456   105.48141957   321.01596446
 H     47  46  26     1.129645962238   111.88237423   199.82897681
 H     48  47  46     1.048093507279   102.70518904   251.64882345
 H     48  47  46     1.150217370761   107.30809049   137.68728572
 H     49  48  47     1.084711943329   116.51121931   224.67850408
 H     49  48  47     1.087474137624   111.52666887    98.97066072
 H     50  49  48     1.090962877462    99.94080655   247.99559834
 H     50  49  48     1.073172865852   111.41702178   138.64647512
 C     13   4   3     2.569046515733   163.19392411   318.47326895
 C     61  13   4     1.514001321003    75.94784261     7.17132888
 C     62  61  13     1.484924240492   106.03760790   104.39656408
 C     63  62  61     1.542271052701   109.22236552   358.99841885
 C     64  63  62     1.530163389969   108.68146524   353.52989979
 H     61  13   4     1.028494044708   135.51902008   261.55327535
 H     61  13   4     1.038315944210    39.59090677   224.47674106
 H     62  61  13     1.107068200248   115.42500312   338.97681438
 H     62  61  13     1.160818676624   101.24110730   223.70683415
 H     63  62  61     1.095627673984   109.87109999   244.95784841
 H     63  62  61     1.098817546274   111.88525790   125.99632663
 H     64  63  62     1.117228714275   108.16588305   237.78350212
 H     64  63  62     1.068082393825   110.98771735   112.77925151
 H     65  64  63     1.048284312579   110.18956070   251.21123451
 H     65  64  63     1.090183470797   115.01916291   129.61699404
 C     39  32  31     3.466150602614   142.83438719   292.83923220
 C     76  39  32     1.527677976538    73.54408871    33.77686416
 C     77  76  39     1.597842295097   110.22328852   192.33873193
 C     78  77  76     1.540681667315   103.12240226   353.30215181
 C     79  78  77     1.511323922923   111.47919395     5.48451278
 H     76  39  32     1.110000000000    54.32259489   272.38783842
 H     76  39  32     1.107429455993    83.39982326   141.30759342
 H     77  76  39     1.078563859955   106.67156022    72.39726332
 H     77  76  39     1.114046677658   113.27871612   316.46859022
 H     78  77  76     1.094942920887   110.74479929   236.98854441
 H     78  77  76     1.087612063192   114.30567776   112.41007149
 H     79  78  77     1.121516830012   112.43760408   247.07592737
 H     79  78  77     1.061178590059   116.16739659   137.46777389
 H     80  79  78     1.080416586322   115.57139412   239.10621758
 H     80  79  78     1.063108649198   112.09306840   118.06983407

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.923706202462     0.00000000     0.00000000
 C      2   1   0     2.949728722167   106.64360426     0.00000000
 C      3   2   1     2.988277897382   104.75852936     3.23902184
 C      4   3   2     2.731553206702   110.84844560   359.35964760
 H      1   2   3     2.029762924677   114.68422959   229.89435224
 H      1   2   3     1.932793561487   110.61311831   105.13129346
 H      2   1   3     1.962769668680   111.40985166   233.95676239
 H      2   1   3     2.051027646455   107.33725162   115.10516361
 H      3   2   1     1.877022267338   107.67347999   243.97775248
 H      3   2   1     2.105158305872   109.92528532   129.15025033
 H      4   3   2     2.041429081073   117.60239990   237.51583879
 H      4   3   2     2.042390967566   110.72808465   120.87127142
 H      5   4   3     2.043701901376   112.12634870   233.89781346
 H      5   4   3     1.982862176806   102.72151578   112.29624000
 C     12   4   3     5.723031774696   142.44968937    95.31725403
 C     16  12   4     2.913366946020    83.17809767   321.11964788
 C     17  16  12     2.765335114200   108.11346930   112.99262397
 C     18  17  16     2.888809698508   108.08954686     5.53925952
 C     19  18  17     2.799347197379   110.04538448   348.44192605
 H     16  12   4     1.976458411324   128.55982522   211.79886274
 H     16  12   4     2.047368050475    22.22346892   158.36557874
 H     17  16  12     2.096148421570   115.52176980   346.99740714
 H     17  16  12     2.093164942912   106.91332815   230.06935063
 H     18  17  16     2.068797050505   112.54775917   246.38029729
 H     18  17  16     2.033454204749   116.95603577   123.73953733
 H     19  18  17     2.095211214628   109.68028045   231.38742883
 H     19  18  17     2.021742031061   112.11854130   115.20700673
 H     20  19  18     2.200050297812   115.99924048   255.05695435
 H     20  19  18     2.001593781917   112.22963786   131.88880702
 C     10   3   2     5.489613762132   150.85815229   299.27304750
 C     31  10   3     2.887635096573    94.49636310    43.11080150
 C     32  31  10     2.870269435932   105.14807625   207.94809045
 C     33  32  31     2.933461265484   106.66357073   337.65270648
 C     34  33  32     2.844712653683   108.18804091    15.81244498
 H     31  10   3     2.006583073543    57.52341501   294.04737758
 H     31  10   3     2.214530057127    67.59401669   156.45501836
 H     32  31  10     2.025271611316   104.51658050    95.67119482
 H     32  31  10     2.003466222330   118.57980082   326.42904229
 H     33  32  31     2.112270919559   112.30281252   210.36372427
 H     33  32  31     2.083246295052   110.63538098    96.63659360
 H     34  33  32     2.121633158106   109.75598963   256.89482239
 H     34  33  32     2.151799874306   106.99671808   141.56782168
 H     35  34  33     2.124996827532   113.01399356   242.14056156
 H     35  34  33     2.067070174536   112.47974566   123.44643475
 C     26  18  17     5.298146406212   136.55851051    92.07032034
 C     46  26  18     3.010838446383    84.03257976   216.16993423
 C     47  46  26     3.072592419053   105.32337674    72.82316572
 C     48  47  46     3.066892195363   106.80463170    17.73698351
 C     49  48  47     2.833581167706   105.24282677   344.17801560
 H     46  26  18     2.113538510391   154.87398074    88.98094262
 H     46  26  18     2.068451790648    46.39791793    88.19050506
 H     47  46  26     1.975554804816   105.48141957   321.01596446
 H     47  46  26     2.134721496919   111.88237423   199.82897681
 H     48  47  46     1.980609691498   102.70518904   251.64882345
 H     48  47  46     2.173595825217   107.30809049   137.68728572
 H     49  48  47     2.049808507085   116.51121931   224.67850408
 H     49  48  47     2.055028297831   111.52666887    98.97066072
 H     50  49  48     2.061621060678    99.94080655   247.99559834
 H     50  49  48     2.028002810815   111.41702178   138.64647512
 C     13   4   3     4.854794340040   163.19392411   318.47326895
 C     61  13   4     2.861047863091    75.94784261     7.17132888
 C     62  61  13     2.806100144150   106.03760790   104.39656408
 C     63  62  61     2.914469913880   109.22236552   358.99841885
 C     64  63  62     2.891589747193   108.68146524   353.52989979
 H     61  13   4     1.943572074867   135.51902008   261.55327535
 H     61  13   4     1.962132775040    39.59090677   224.47674106
 H     62  61  13     2.092055710042   115.42500312   338.97681438
 H     62  61  13     2.193629389961   101.24110730   223.70683415
 H     63  62  61     2.070436248575   109.87109999   244.95784841
 H     63  62  61     2.076464233606   111.88525790   125.99632663
 H     64  63  62     2.111256298932   108.16588305   237.78350212
 H     64  63  62     2.018383212793   110.98771735   112.77925151
 H     65  64  63     1.980970261261   110.18956070   251.21123451
 H     65  64  63     2.060148195535   115.01916291   129.61699404
 C     39  32  31     6.550075377866   142.83438719   292.83923220
 C     76  39  32     2.886892996480    73.54408871    33.77686416
 C     77  76  39     3.019484342929   110.22328852   192.33873193
 C     78  77  76     2.911466410778   103.12240226   353.30215181
 C     79  78  77     2.855988313968   111.47919395     5.48451278
 H     76  39  32     2.097596008653    54.32259489   272.38783842
 H     76  39  32     2.092738384463    83.39982326   141.30759342
 H     77  76  39     2.038190313259   106.67156022    72.39726332
 H     77  76  39     2.105243121178   113.27871612   316.46859022
 H     78  77  76     2.069142252752   110.74479929   236.98854441
 H     78  77  76     2.055288939381   114.30567776   112.41007149
 H     79  78  77     2.119359663306   112.43760408   247.07592737
 H     79  78  77     2.005336914393   116.16739659   137.46777389
 H     80  79  78     2.041691458695   115.57139412   239.10621758
 H     80  79  78     2.008984197588   112.09306840   118.06983407

---------------------
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             ...     89024
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    162184
          la=0 lb=0:  30978 shell pairs
          la=1 lb=0:  28038 shell pairs
          la=1 lb=1:   6389 shell pairs
          la=2 lb=0:  10384 shell pairs
          la=2 lb=1:   4656 shell pairs
          la=2 lb=2:    885 shell pairs
          la=3 lb=0:   4688 shell pairs
          la=3 lb=1:   2094 shell pairs
          la=3 lb=2:    746 shell pairs
          la=3 lb=3:    166 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3082.169529656754 Eh

SHARK setup successfully completed in   3.2 seconds

Maximum memory used throughout the entire GTOINT-calculation: 125.3 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            ....   3082.1695296568 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                        ... 4.636e-05
Time for diagonalization                   ...    0.253 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.264 sec
Total time needed                          ...    0.529 sec

Time for model grid setup =    0.796 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.9 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                  ...    46518
Total number of batches                      ...      782
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                  ...    94617
Total number of batches                      ...     1519
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1051
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                  ...   203679
Total number of batches                      ...     3228
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2263
UseSFitting                                  ... on

Time for X-Grid setup             =    4.176 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3696430995   0.000000000000 0.04568696  0.00044549  0.2253144 0.7000
  1  -1170.0142148226  -0.644571723044 0.03720496  0.00035672  0.1630703 0.7000
                               ***Turning on DIIS***
  2  -1170.3951338301  -0.380919007561 0.02747628  0.00023948  0.1208011 0.7000
  3  -1174.8219822562  -4.426848426035 0.06929718  0.00053313  0.0891070 0.0000
  4  -1170.9448045377   3.877177718450 0.00616834  0.00009535  0.0083782 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  -1171.19869416  -0.2538896242  0.000926  0.000926  0.002750  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.17474631   0.0239478511  0.000356  0.000437  0.003324  0.000043
  7  -1171.17487440  -0.0001280929  0.000132  0.000285  0.001070  0.000015
  8  -1171.17489396  -0.0000195525  0.000043  0.000040  0.000372  0.000005
  9  -1171.17489517  -0.0000012113  0.000010  0.000011  0.000043  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.768336779 Eh
New exchange energy                            =   -177.768379586 Eh
Exchange energy change after final integration =     -0.000042808 Eh
Total energy after final integration           =  -1171.174937957 Eh
Final COS-X integration done in                =    46.476 sec

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

Total Energy       :        -1171.17493796 Eh          -31869.29027 eV

Components:
Nuclear Repulsion  :         3082.16952966 Eh           83870.09678 eV
Electronic Energy  :        -4253.34446761 Eh         -115739.38704 eV
One Electron Energy:        -7716.84334610 Eh         -209985.98293 eV
Two Electron Energy:         3463.49887849 Eh           94246.59589 eV
Max COSX asymmetry :            0.00000615 Eh               0.00017 eV

Virial components:
Potential Energy   :        -2342.69377851 Eh          -63747.93860 eV
Kinetic Energy     :         1171.51884055 Eh           31878.64833 eV
Virial Ratio       :            1.99970645


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

  Last Energy change         ...    1.8350e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.7764e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0178e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.4227e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.3169e-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     -11.226157      -305.4793 
   1   2.0000     -11.218880      -305.2812 
   2   2.0000     -11.218246      -305.2640 
   3   2.0000     -11.216971      -305.2293 
   4   2.0000     -11.215795      -305.1973 
   5   2.0000     -11.214267      -305.1557 
   6   2.0000     -11.213830      -305.1438 
   7   2.0000     -11.212270      -305.1014 
   8   2.0000     -11.211798      -305.0885 
   9   2.0000     -11.211585      -305.0827 
  10   2.0000     -11.211527      -305.0812 
  11   2.0000     -11.211067      -305.0686 
  12   2.0000     -11.210600      -305.0559 
  13   2.0000     -11.208403      -304.9962 
  14   2.0000     -11.207878      -304.9819 
  15   2.0000     -11.206418      -304.9421 
  16   2.0000     -11.205434      -304.9154 
  17   2.0000     -11.204305      -304.8846 
  18   2.0000     -11.203189      -304.8543 
  19   2.0000     -11.202807      -304.8439 
  20   2.0000     -11.202317      -304.8305 
  21   2.0000     -11.202195      -304.8272 
  22   2.0000     -11.201767      -304.8156 
  23   2.0000     -11.200879      -304.7914 
  24   2.0000     -11.200744      -304.7877 
  25   2.0000     -11.200695      -304.7864 
  26   2.0000     -11.195350      -304.6410 
  27   2.0000     -11.191591      -304.5387 
  28   2.0000     -11.188925      -304.4661 
  29   2.0000     -11.187915      -304.4387 
  30   2.0000      -1.122612       -30.5478 
  31   2.0000      -1.119226       -30.4557 
  32   2.0000      -1.115167       -30.3452 
  33   2.0000      -1.114303       -30.3217 
  34   2.0000      -1.103905       -30.0388 
  35   2.0000      -1.089549       -29.6481 
  36   2.0000      -0.980218       -26.6731 
  37   2.0000      -0.974002       -26.5039 
  38   2.0000      -0.969914       -26.3927 
  39   2.0000      -0.967849       -26.3365 
  40   2.0000      -0.966362       -26.2960 
  41   2.0000      -0.965446       -26.2711 
  42   2.0000      -0.964521       -26.2459 
  43   2.0000      -0.963713       -26.2240 
  44   2.0000      -0.958493       -26.0819 
  45   2.0000      -0.955336       -25.9960 
  46   2.0000      -0.951532       -25.8925 
  47   2.0000      -0.939407       -25.5626 
  48   2.0000      -0.792603       -21.5678 
  49   2.0000      -0.780780       -21.2461 
  50   2.0000      -0.777611       -21.1599 
  51   2.0000      -0.777102       -21.1460 
  52   2.0000      -0.774068       -21.0635 
  53   2.0000      -0.769255       -20.9325 
  54   2.0000      -0.765714       -20.8361 
  55   2.0000      -0.762998       -20.7622 
  56   2.0000      -0.761713       -20.7273 
  57   2.0000      -0.760712       -20.7000 
  58   2.0000      -0.759909       -20.6782 
  59   2.0000      -0.759245       -20.6601 
  60   2.0000      -0.685033       -18.6407 
  61   2.0000      -0.669482       -18.2175 
  62   2.0000      -0.661468       -17.9995 
  63   2.0000      -0.660287       -17.9673 
  64   2.0000      -0.655102       -17.8262 
  65   2.0000      -0.650418       -17.6988 
  66   2.0000      -0.644062       -17.5258 
  67   2.0000      -0.639736       -17.4081 
  68   2.0000      -0.637232       -17.3400 
  69   2.0000      -0.634717       -17.2715 
  70   2.0000      -0.633686       -17.2435 
  71   2.0000      -0.622054       -16.9269 
  72   2.0000      -0.594357       -16.1733 
  73   2.0000      -0.590790       -16.0762 
  74   2.0000      -0.583493       -15.8777 
  75   2.0000      -0.579395       -15.7661 
  76   2.0000      -0.576283       -15.6815 
  77   2.0000      -0.574956       -15.6453 
  78   2.0000      -0.574212       -15.6251 
  79   2.0000      -0.571325       -15.5466 
  80   2.0000      -0.568639       -15.4735 
  81   2.0000      -0.563091       -15.3225 
  82   2.0000      -0.561841       -15.2885 
  83   2.0000      -0.559563       -15.2265 
  84   2.0000      -0.492197       -13.3934 
  85   2.0000      -0.487524       -13.2662 
  86   2.0000      -0.486851       -13.2479 
  87   2.0000      -0.486313       -13.2332 
  88   2.0000      -0.484699       -13.1893 
  89   2.0000      -0.483785       -13.1645 
  90   2.0000      -0.483528       -13.1575 
  91   2.0000      -0.480931       -13.0868 
  92   2.0000      -0.478374       -13.0172 
  93   2.0000      -0.474751       -12.9186 
  94   2.0000      -0.473727       -12.8908 
  95   2.0000      -0.471959       -12.8426 
  96   2.0000      -0.467200       -12.7132 
  97   2.0000      -0.465673       -12.6716 
  98   2.0000      -0.465069       -12.6552 
  99   2.0000      -0.463762       -12.6196 
 100   2.0000      -0.462245       -12.5783 
 101   2.0000      -0.461074       -12.5465 
 102   2.0000      -0.459847       -12.5131 
 103   2.0000      -0.458012       -12.4631 
 104   2.0000      -0.456724       -12.4281 
 105   2.0000      -0.456076       -12.4105 
 106   2.0000      -0.454396       -12.3647 
 107   2.0000      -0.453534       -12.3413 
 108   2.0000      -0.450126       -12.2486 
 109   2.0000      -0.444815       -12.1040 
 110   2.0000      -0.444365       -12.0918 
 111   2.0000      -0.443480       -12.0677 
 112   2.0000      -0.441321       -12.0090 
 113   2.0000      -0.439800       -11.9676 
 114   2.0000      -0.435022       -11.8376 
 115   2.0000      -0.434396       -11.8205 
 116   2.0000      -0.432323       -11.7641 
 117   2.0000      -0.432204       -11.7609 
 118   2.0000      -0.430130       -11.7044 
 119   2.0000      -0.428083       -11.6487 
 120   0.0000       0.112504         3.0614 
 121   0.0000       0.120539         3.2800 
 122   0.0000       0.127706         3.4750 
 123   0.0000       0.135615         3.6903 
 124   0.0000       0.138883         3.7792 
 125   0.0000       0.144669         3.9366 
 126   0.0000       0.149449         4.0667 
 127   0.0000       0.152804         4.1580 
 128   0.0000       0.156669         4.2632 
 129   0.0000       0.159673         4.3449 
 130   0.0000       0.162817         4.4305 
 131   0.0000       0.169077         4.6008 
 132   0.0000       0.169386         4.6092 
 133   0.0000       0.175674         4.7803 
 134   0.0000       0.179428         4.8825 
 135   0.0000       0.181867         4.9488 
 136   0.0000       0.183087         4.9820 
 137   0.0000       0.185220         5.0401 
 138   0.0000       0.187225         5.0947 
 139   0.0000       0.189183         5.1479 
 140   0.0000       0.191508         5.2112 
 141   0.0000       0.194223         5.2851 
 142   0.0000       0.198685         5.4065 
 143   0.0000       0.201464         5.4821 
 144   0.0000       0.202545         5.5115 
 145   0.0000       0.204359         5.5609 
 146   0.0000       0.205835         5.6011 
 147   0.0000       0.209376         5.6974 
 148   0.0000       0.214655         5.8411 
 149   0.0000       0.217048         5.9062 
 150   0.0000       0.219454         5.9716 
 151   0.0000       0.219917         5.9843 
 152   0.0000       0.226573         6.1654 
 153   0.0000       0.228696         6.2231 
 154   0.0000       0.233082         6.3425 
 155   0.0000       0.237570         6.4646 
 156   0.0000       0.241884         6.5820 
 157   0.0000       0.244095         6.6422 
 158   0.0000       0.248753         6.7689 
 159   0.0000       0.254609         6.9283 
 160   0.0000       0.257469         7.0061 
 161   0.0000       0.259290         7.0556 
 162   0.0000       0.259732         7.0677 
 163   0.0000       0.264043         7.1850 
 164   0.0000       0.266498         7.2518 
 165   0.0000       0.267756         7.2860 
 166   0.0000       0.269969         7.3462 
 167   0.0000       0.271442         7.3863 
 168   0.0000       0.274087         7.4583 
 169   0.0000       0.277113         7.5406 
 170   0.0000       0.278468         7.5775 
 171   0.0000       0.280367         7.6292 
 172   0.0000       0.286813         7.8046 
 173   0.0000       0.286978         7.8091 
 174   0.0000       0.288322         7.8456 
 175   0.0000       0.290722         7.9110 
 176   0.0000       0.293436         7.9848 
 177   0.0000       0.295658         8.0453 
 178   0.0000       0.297374         8.0920 
 179   0.0000       0.298955         8.1350 
 180   0.0000       0.299906         8.1609 
 181   0.0000       0.303021         8.2456 
 182   0.0000       0.305548         8.3144 
 183   0.0000       0.308834         8.4038 
 184   0.0000       0.311376         8.4730 
 185   0.0000       0.314500         8.5580 
 186   0.0000       0.315322         8.5804 
 187   0.0000       0.320960         8.7338 
 188   0.0000       0.324852         8.8397 
 189   0.0000       0.328329         8.9343 
 190   0.0000       0.330768         9.0007 
 191   0.0000       0.337178         9.1751 
 192   0.0000       0.338399         9.2083 
 193   0.0000       0.339552         9.2397 
 194   0.0000       0.345415         9.3992 
 195   0.0000       0.346251         9.4220 
 196   0.0000       0.349793         9.5184 
 197   0.0000       0.352556         9.5935 
 198   0.0000       0.352835         9.6011 
 199   0.0000       0.355958         9.6861 
 200   0.0000       0.361414         9.8346 
 201   0.0000       0.361926         9.8485 
 202   0.0000       0.365976         9.9587 
 203   0.0000       0.368836        10.0365 
 204   0.0000       0.371377        10.1057 
 205   0.0000       0.375985        10.2311 
 206   0.0000       0.378442        10.2979 
 207   0.0000       0.380977        10.3669 
 208   0.0000       0.384313        10.4577 
 209   0.0000       0.386698        10.5226 
 210   0.0000       0.392351        10.6764 
 211   0.0000       0.394502        10.7349 
 212   0.0000       0.396747        10.7960 
 213   0.0000       0.401529        10.9262 
 214   0.0000       0.404794        11.0150 
 215   0.0000       0.408805        11.1241 
 216   0.0000       0.410593        11.1728 
 217   0.0000       0.410834        11.1794 
 218   0.0000       0.416925        11.3451 
 219   0.0000       0.421283        11.4637 
 220   0.0000       0.422801        11.5050 
 221   0.0000       0.429450        11.6859 
 222   0.0000       0.431713        11.7475 
 223   0.0000       0.433602        11.7989 
 224   0.0000       0.438778        11.9398 
 225   0.0000       0.446789        12.1578 
 226   0.0000       0.450741        12.2653 
 227   0.0000       0.455093        12.3837 
 228   0.0000       0.463374        12.6090 
 229   0.0000       0.465030        12.6541 
 230   0.0000       0.466679        12.6990 
 231   0.0000       0.469100        12.7649 
 232   0.0000       0.472942        12.8694 
 233   0.0000       0.477991        13.0068 
 234   0.0000       0.480767        13.0823 
 235   0.0000       0.482407        13.1270 
 236   0.0000       0.483897        13.1675 
 237   0.0000       0.488497        13.2927 
 238   0.0000       0.491177        13.3656 
 239   0.0000       0.496598        13.5131 
 240   0.0000       0.500167        13.6102 
 241   0.0000       0.501865        13.6564 
 242   0.0000       0.505906        13.7664 
 243   0.0000       0.506901        13.7935 
 244   0.0000       0.513418        13.9708 
 245   0.0000       0.516006        14.0412 
 246   0.0000       0.519059        14.1243 
 247   0.0000       0.520695        14.1688 
 248   0.0000       0.525850        14.3091 
 249   0.0000       0.528621        14.3845 
 250   0.0000       0.530373        14.4322 
 251   0.0000       0.532455        14.4888 
 252   0.0000       0.535600        14.5744 
 253   0.0000       0.537286        14.6203 
 254   0.0000       0.538559        14.6549 
 255   0.0000       0.541394        14.7321 
 256   0.0000       0.546784        14.8788 
 257   0.0000       0.548749        14.9322 
 258   0.0000       0.552353        15.0303 
 259   0.0000       0.558133        15.1876 
 260   0.0000       0.559355        15.2208 
 261   0.0000       0.560357        15.2481 
 262   0.0000       0.562076        15.2949 
 263   0.0000       0.567466        15.4415 
 264   0.0000       0.570086        15.5128 
 265   0.0000       0.571169        15.5423 
 266   0.0000       0.572608        15.5815 
 267   0.0000       0.574903        15.6439 
 268   0.0000       0.579966        15.7817 
 269   0.0000       0.582313        15.8456 
 270   0.0000       0.584050        15.8928 
 271   0.0000       0.586693        15.9647 
 272   0.0000       0.587266        15.9803 
 273   0.0000       0.589033        16.0284 
 274   0.0000       0.590796        16.0764 
 275   0.0000       0.591579        16.0977 
 276   0.0000       0.594882        16.1876 
 277   0.0000       0.595491        16.2041 
 278   0.0000       0.597708        16.2645 
 279   0.0000       0.600702        16.3459 
 280   0.0000       0.603609        16.4250 
 281   0.0000       0.604309        16.4441 
 282   0.0000       0.605730        16.4828 
 283   0.0000       0.610594        16.6151 
 284   0.0000       0.611406        16.6372 
 285   0.0000       0.612581        16.6692 
 286   0.0000       0.613645        16.6981 
 287   0.0000       0.614374        16.7180 
 288   0.0000       0.616302        16.7704 
 289   0.0000       0.618592        16.8328 
 290   0.0000       0.626047        17.0356 
 291   0.0000       0.627596        17.0778 
 292   0.0000       0.628755        17.1093 
 293   0.0000       0.630309        17.1516 
 294   0.0000       0.632639        17.2150 
 295   0.0000       0.636909        17.3312 
 296   0.0000       0.639481        17.4012 
 297   0.0000       0.641067        17.4443 
 298   0.0000       0.645154        17.5555 
 299   0.0000       0.646877        17.6024 
 300   0.0000       0.649777        17.6813 
 301   0.0000       0.650985        17.7142 
 302   0.0000       0.656488        17.8639 
 303   0.0000       0.659321        17.9410 
 304   0.0000       0.660814        17.9817 
 305   0.0000       0.665818        18.1178 
 306   0.0000       0.669229        18.2106 
 307   0.0000       0.669821        18.2267 
 308   0.0000       0.672873        18.3098 
 309   0.0000       0.675672        18.3860 
 310   0.0000       0.677780        18.4433 
 311   0.0000       0.679712        18.4959 
 312   0.0000       0.682053        18.5596 
 313   0.0000       0.684368        18.6226 
 314   0.0000       0.686567        18.6824 
 315   0.0000       0.691246        18.8098 
 316   0.0000       0.693163        18.8619 
 317   0.0000       0.695545        18.9267 
 318   0.0000       0.699955        19.0467 
 319   0.0000       0.701901        19.0997 
 320   0.0000       0.703238        19.1361 
 321   0.0000       0.708294        19.2737 
 322   0.0000       0.709498        19.3064 
 323   0.0000       0.710819        19.3424 
 324   0.0000       0.713887        19.4259 
 325   0.0000       0.718900        19.5623 
 326   0.0000       0.719738        19.5851 
 327   0.0000       0.721306        19.6277 
 328   0.0000       0.722122        19.6500 
 329   0.0000       0.724475        19.7140 
 330   0.0000       0.727690        19.8015 
 331   0.0000       0.730407        19.8754 
 332   0.0000       0.736738        20.0477 
 333   0.0000       0.739759        20.1299 
 334   0.0000       0.741805        20.1856 
 335   0.0000       0.743579        20.2338 
 336   0.0000       0.748295        20.3621 
 337   0.0000       0.753517        20.5042 
 338   0.0000       0.755229        20.5508 
 339   0.0000       0.756512        20.5858 
 340   0.0000       0.759331        20.6624 
 341   0.0000       0.763672        20.7806 
 342   0.0000       0.768831        20.9210 
 343   0.0000       0.769466        20.9382 
 344   0.0000       0.773793        21.0560 
 345   0.0000       0.776475        21.1290 
 346   0.0000       0.779703        21.2168 
 347   0.0000       0.783016        21.3070 
 348   0.0000       0.788675        21.4609 
 349   0.0000       0.797213        21.6933 
 350   0.0000       0.800989        21.7960 
 351   0.0000       0.804415        21.8892 
 352   0.0000       0.807325        21.9684 
 353   0.0000       0.812878        22.1195 
 354   0.0000       0.814229        22.1563 
 355   0.0000       0.815879        22.2012 
 356   0.0000       0.820316        22.3219 
 357   0.0000       0.828576        22.5467 
 358   0.0000       0.834442        22.7063 
 359   0.0000       0.835259        22.7286 
 360   0.0000       0.837728        22.7957 
 361   0.0000       0.844255        22.9734 
 362   0.0000       0.846183        23.0258 
 363   0.0000       0.848195        23.0806 
 364   0.0000       0.854873        23.2623 
 365   0.0000       0.857845        23.3432 
 366   0.0000       0.864375        23.5208 
 367   0.0000       0.868645        23.6370 
 368   0.0000       0.872114        23.7314 
 369   0.0000       0.875419        23.8214 
 370   0.0000       0.876412        23.8484 
 371   0.0000       0.882184        24.0054 
 372   0.0000       0.885085        24.0844 
 373   0.0000       0.889716        24.2104 
 374   0.0000       0.901831        24.5401 
 375   0.0000       0.903034        24.5728 
 376   0.0000       0.904346        24.6085 
 377   0.0000       0.908952        24.7338 
 378   0.0000       0.912501        24.8304 
 379   0.0000       0.921576        25.0774 
 380   0.0000       0.936741        25.4900 
 381   0.0000       0.938936        25.5498 
 382   0.0000       0.941876        25.6298 
 383   0.0000       0.947689        25.7879 
 384   0.0000       0.950413        25.8621 
 385   0.0000       0.961240        26.1567 
 386   0.0000       0.966033        26.2871 
 387   0.0000       0.973139        26.4805 
 388   0.0000       0.984173        26.7807 
 389   0.0000       0.985229        26.8094 
 390   0.0000       0.990930        26.9646 
 391   0.0000       0.994877        27.0720 
 392   0.0000       1.005840        27.3703 
 393   0.0000       1.015271        27.6269 
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 1086   0.0000       4.201532       114.3295 
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 1091   0.0000       4.220422       114.8435 
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 1127   0.0000       4.400709       119.7494 
 1128   0.0000       4.404468       119.8517 
 1129   0.0000       4.410268       120.0095 
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 1131   0.0000       4.416861       120.1889 
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 1133   0.0000       4.428036       120.4930 
 1134   0.0000       4.434534       120.6698 
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 1148   0.0000       4.543606       123.6378 
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 1150   0.0000       4.552307       123.8746 
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 1160   0.0000       4.623213       125.8040 
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 1187   0.0000       4.794313       130.4599 
 1188   0.0000       4.806974       130.8044 
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 1204   0.0000       4.959957       134.9673 
 1205   0.0000       4.968049       135.1875 
 1206   0.0000       5.015304       136.4733 
 1207   0.0000       5.026636       136.7817 
 1208   0.0000       5.042890       137.2240 
 1209   0.0000       5.062906       137.7687 
 1210   0.0000       5.076225       138.1311 
 1211   0.0000       5.085175       138.3747 
 1212   0.0000       5.102581       138.8483 
 1213   0.0000       5.109703       139.0421 
 1214   0.0000       5.115956       139.2122 
 1215   0.0000       5.120710       139.3416 
 1216   0.0000       5.124355       139.4408 
 1217   0.0000       5.126208       139.4912 
 1218   0.0000       5.144073       139.9774 
 1219   0.0000       5.175170       140.8235 
 1220   0.0000       5.185097       141.0937 
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 1222   0.0000       5.207258       141.6967 
 1223   0.0000       5.209847       141.7671 
 1224   0.0000       5.211934       141.8239 
 1225   0.0000       5.227256       142.2409 
 1226   0.0000       5.234502       142.4380 
 1227   0.0000       5.246161       142.7553 
 1228   0.0000       5.261626       143.1761 
 1229   0.0000       5.264126       143.2441 
 1230   0.0000       5.266458       143.3076 
 1231   0.0000       5.275946       143.5658 
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 1233   0.0000       5.292144       144.0066 
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 1235   0.0000       5.309568       144.4807 
 1236   0.0000       5.313783       144.5954 
 1237   0.0000       5.317918       144.7079 
 1238   0.0000       5.320347       144.7740 
 1239   0.0000       5.327405       144.9661 
 1240   0.0000       5.330758       145.0573 
 1241   0.0000       5.343112       145.3935 
 1242   0.0000       5.350375       145.5911 
 1243   0.0000       5.365951       146.0150 
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 1245   0.0000       5.394071       146.7801 
 1246   0.0000       5.403321       147.0318 
 1247   0.0000       5.406015       147.1052 
 1248   0.0000       5.414627       147.3395 
 1249   0.0000       5.423751       147.5878 
 1250   0.0000       5.427386       147.6867 
 1251   0.0000       5.432629       147.8294 
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 1254   0.0000       5.460694       148.5930 
 1255   0.0000       5.468077       148.7939 
 1256   0.0000       5.488783       149.3574 
 1257   0.0000       5.501539       149.7045 
 1258   0.0000       5.504617       149.7882 
 1259   0.0000       5.529455       150.4641 
 1260   0.0000      23.294611       633.8786 
 1261   0.0000      23.310336       634.3065 
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 1266   0.0000      23.532644       640.3558 
 1267   0.0000      23.556204       640.9969 
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 1269   0.0000      23.573669       641.4722 
 1270   0.0000      23.604937       642.3230 
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 1274   0.0000      23.654796       643.6797 
 1275   0.0000      23.660479       643.8344 
 1276   0.0000      23.687770       644.5770 
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 1280   0.0000      23.729682       645.7175 
 1281   0.0000      23.732892       645.8048 
 1282   0.0000      23.740978       646.0249 
 1283   0.0000      23.769599       646.8037 
 1284   0.0000      23.790754       647.3793 
 1285   0.0000      23.815662       648.0571 
 1286   0.0000      23.839327       648.7011 
 1287   0.0000      23.864508       649.3863 
 1288   0.0000      23.877020       649.7267 
 1289   0.0000      23.942331       651.5039 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.119009
   1 C :   -0.190452
   2 C :   -0.152528
   3 C :   -0.072667
   4 C :   -0.151331
   5 H :    0.087218
   6 H :    0.054976
   7 H :    0.097249
   8 H :    0.074356
   9 H :    0.089863
  10 H :    0.047298
  11 H :    0.051099
  12 H :    0.028202
  13 H :    0.069925
  14 H :    0.074768
  15 C :   -0.095604
  16 C :   -0.183959
  17 C :   -0.156390
  18 C :   -0.139316
  19 C :   -0.204474
  20 H :    0.086604
  21 H :    0.060773
  22 H :    0.078354
  23 H :    0.081067
  24 H :    0.075021
  25 H :    0.052041
  26 H :    0.075805
  27 H :    0.089805
  28 H :    0.088225
  29 H :    0.086122
  30 C :   -0.201729
  31 C :   -0.110333
  32 C :   -0.189279
  33 C :   -0.181269
  34 C :   -0.156879
  35 H :    0.084808
  36 H :    0.087651
  37 H :    0.062783
  38 H :    0.095089
  39 H :    0.094011
  40 H :    0.073668
  41 H :    0.083391
  42 H :    0.087728
  43 H :    0.079959
  44 H :    0.091478
  45 C :   -0.196484
  46 C :   -0.171332
  47 C :   -0.187621
  48 C :   -0.176613
  49 C :   -0.133477
  50 H :    0.087597
  51 H :    0.099218
  52 H :    0.075914
  53 H :    0.102653
  54 H :    0.096154
  55 H :    0.090801
  56 H :    0.086112
  57 H :    0.086124
  58 H :    0.057661
  59 H :    0.089745
  60 C :   -0.141905
  61 C :   -0.162320
  62 C :   -0.137646
  63 C :   -0.148237
  64 C :   -0.175144
  65 H :    0.090050
  66 H :    0.069797
  67 H :    0.077203
  68 H :    0.077301
  69 H :    0.044910
  70 H :    0.089019
  71 H :    0.075426
  72 H :    0.084782
  73 H :    0.083116
  74 H :    0.083265
  75 C :   -0.137322
  76 C :   -0.159945
  77 C :   -0.142044
  78 C :   -0.197693
  79 C :   -0.150492
  80 H :    0.095322
  81 H :    0.059813
  82 H :    0.051133
  83 H :    0.072622
  84 H :    0.087878
  85 H :    0.092282
  86 H :    0.073924
  87 H :    0.090595
  88 H :    0.083768
  89 H :    0.079972
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.224988
   1 C :   -0.221999
   2 C :   -0.211997
   3 C :   -0.253578
   4 C :   -0.262100
   5 H :    0.118617
   6 H :    0.110126
   7 H :    0.108096
   8 H :    0.119750
   9 H :    0.097917
  10 H :    0.120377
  11 H :    0.120321
  12 H :    0.125806
  13 H :    0.125086
  14 H :    0.125036
  15 C :   -0.216357
  16 C :   -0.257485
  17 C :   -0.259838
  18 C :   -0.250388
  19 C :   -0.241228
  20 H :    0.111925
  21 H :    0.118724
  22 H :    0.126867
  23 H :    0.129082
  24 H :    0.125395
  25 H :    0.126702
  26 H :    0.130885
  27 H :    0.119051
  28 H :    0.129992
  29 H :    0.114994
  30 C :   -0.246087
  31 C :   -0.249174
  32 C :   -0.246085
  33 C :   -0.247690
  34 C :   -0.250394
  35 H :    0.117659
  36 H :    0.130285
  37 H :    0.126491
  38 H :    0.119928
  39 H :    0.121908
  40 H :    0.116499
  41 H :    0.127265
  42 H :    0.127403
  43 H :    0.128095
  44 H :    0.121835
  45 C :   -0.233636
  46 C :   -0.224879
  47 C :   -0.213017
  48 C :   -0.242028
  49 C :   -0.261039
  50 H :    0.121432
  51 H :    0.114762
  52 H :    0.105832
  53 H :    0.119260
  54 H :    0.103581
  55 H :    0.122919
  56 H :    0.117169
  57 H :    0.120065
  58 H :    0.125056
  59 H :    0.115614
  60 C :   -0.243160
  61 C :   -0.253245
  62 C :   -0.252420
  63 C :   -0.230746
  64 C :   -0.226512
  65 H :    0.109318
  66 H :    0.110776
  67 H :    0.129032
  68 H :    0.133510
  69 H :    0.122091
  70 H :    0.124282
  71 H :    0.128681
  72 H :    0.118341
  73 H :    0.113156
  74 H :    0.120882
  75 C :   -0.243265
  76 C :   -0.242393
  77 C :   -0.219599
  78 C :   -0.253884
  79 C :   -0.243178
  80 H :    0.125937
  81 H :    0.130499
  82 H :    0.113036
  83 H :    0.117854
  84 H :    0.121318
  85 H :    0.117194
  86 H :    0.127147
  87 H :    0.114224
  88 H :    0.120861
  89 H :    0.116449

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.752922  s :     2.752922
      pz      :     1.017241  p :     3.029214
      px      :     1.001428
      py      :     1.010546
      dz2     :     0.077412  d :     0.400074
      dxz     :     0.080372
      dyz     :     0.071541
      dx2y2   :     0.083784
      dxy     :     0.086964
      f0      :     0.003399  f :     0.042778
      f+1     :     0.007150
      f-1     :     0.006629
      f+2     :     0.006196
      f-2     :     0.006830
      f+3     :     0.008243
      f-3     :     0.004330
  1 C s       :     2.766044  s :     2.766044
      pz      :     1.007883  p :     3.033096
      px      :     1.013926
      py      :     1.011287
      dz2     :     0.069301  d :     0.382920
      dxz     :     0.100735
      dyz     :     0.075888
      dx2y2   :     0.096613
      dxy     :     0.040382
      f0      :     0.008207  f :     0.039939
      f+1     :     0.005821
      f-1     :     0.003664
      f+2     :     0.005915
      f-2     :     0.006789
      f+3     :     0.004173
      f-3     :     0.005369
  2 C s       :     2.766766  s :     2.766766
      pz      :     1.001184  p :     3.040277
      px      :     1.008872
      py      :     1.030221
      dz2     :     0.088755  d :     0.367186
      dxz     :     0.056098
      dyz     :     0.069956
      dx2y2   :     0.058919
      dxy     :     0.093459
      f0      :     0.004172  f :     0.037768
      f+1     :     0.005120
      f-1     :     0.006416
      f+2     :     0.006559
      f-2     :     0.004815
      f+3     :     0.006152
      f-3     :     0.004533
  3 C s       :     2.750197  s :     2.750197
      pz      :     1.025281  p :     3.026166
      px      :     0.987902
      py      :     1.012983
      dz2     :     0.103792  d :     0.430714
      dxz     :     0.114359
      dyz     :     0.048546
      dx2y2   :     0.103110
      dxy     :     0.060906
      f0      :     0.006513  f :     0.046500
      f+1     :     0.008315
      f-1     :     0.007090
      f+2     :     0.006075
      f-2     :     0.007255
      f+3     :     0.004070
      f-3     :     0.007182
  4 C s       :     2.737604  s :     2.737604
      pz      :     1.012940  p :     3.024298
      px      :     1.007198
      py      :     1.004160
      dz2     :     0.089727  d :     0.448859
      dxz     :     0.096644
      dyz     :     0.107413
      dx2y2   :     0.057435
      dxy     :     0.097640
      f0      :     0.010980  f :     0.051340
      f+1     :     0.008405
      f-1     :     0.005216
      f+2     :     0.008702
      f-2     :     0.006714
      f+3     :     0.005190
      f-3     :     0.006133
  5 H s       :     0.820691  s :     0.820691
      pz      :     0.014614  p :     0.060692
      px      :     0.016700
      py      :     0.029378
  6 H s       :     0.818430  s :     0.818430
      pz      :     0.030442  p :     0.071444
      px      :     0.017894
      py      :     0.023108
  7 H s       :     0.823571  s :     0.823571
      pz      :     0.021925  p :     0.068334
      px      :     0.030269
      py      :     0.016140
  8 H s       :     0.820884  s :     0.820884
      pz      :     0.016149  p :     0.059366
      px      :     0.012991
      py      :     0.030226
  9 H s       :     0.823711  s :     0.823711
      pz      :     0.019881  p :     0.078372
      px      :     0.028793
      py      :     0.029698
 10 H s       :     0.822497  s :     0.822497
      pz      :     0.028535  p :     0.057126
      px      :     0.011770
      py      :     0.016821
 11 H s       :     0.818566  s :     0.818566
      pz      :     0.014582  p :     0.061113
      px      :     0.013269
      py      :     0.033262
 12 H s       :     0.811691  s :     0.811691
      pz      :     0.026569  p :     0.062503
      px      :     0.020742
      py      :     0.015192
 13 H s       :     0.816620  s :     0.816620
      pz      :     0.020479  p :     0.058294
      px      :     0.014706
      py      :     0.023109
 14 H s       :     0.810196  s :     0.810196
      pz      :     0.018972  p :     0.064768
      px      :     0.024449
      py      :     0.021347
 15 C s       :     2.769996  s :     2.769996
      pz      :     1.007079  p :     3.024125
      px      :     0.995368
      py      :     1.021678
      dz2     :     0.087505  d :     0.382217
      dxz     :     0.076501
      dyz     :     0.049089
      dx2y2   :     0.090253
      dxy     :     0.078868
      f0      :     0.002770  f :     0.040019
      f+1     :     0.006797
      f-1     :     0.006400
      f+2     :     0.005921
      f-2     :     0.006434
      f+3     :     0.006489
      f-3     :     0.005208
 16 C s       :     2.758315  s :     2.758315
      pz      :     1.021276  p :     3.024531
      px      :     0.996567
      py      :     1.006689
      dz2     :     0.087347  d :     0.428332
      dxz     :     0.094859
      dyz     :     0.090905
      dx2y2   :     0.049844
      dxy     :     0.105377
      f0      :     0.009648  f :     0.046307
      f+1     :     0.008261
      f-1     :     0.004086
      f+2     :     0.008235
      f-2     :     0.005503
      f+3     :     0.005331
      f-3     :     0.005242
 17 C s       :     2.749496  s :     2.749496
      pz      :     1.016282  p :     3.027865
      px      :     1.007370
      py      :     1.004212
      dz2     :     0.111364  d :     0.435385
      dxz     :     0.107540
      dyz     :     0.048974
      dx2y2   :     0.105350
      dxy     :     0.062157
      f0      :     0.006925  f :     0.047092
      f+1     :     0.007668
      f-1     :     0.007469
      f+2     :     0.005052
      f-2     :     0.007421
      f+3     :     0.005194
      f-3     :     0.007362
 18 C s       :     2.756573  s :     2.756573
      pz      :     1.013110  p :     3.018060
      px      :     0.992964
      py      :     1.011986
      dz2     :     0.092776  d :     0.430132
      dxz     :     0.083079
      dyz     :     0.093876
      dx2y2   :     0.062058
      dxy     :     0.098343
      f0      :     0.007501  f :     0.045623
      f+1     :     0.007430
      f-1     :     0.006439
      f+2     :     0.007821
      f-2     :     0.004637
      f+3     :     0.008027
      f-3     :     0.003768
 19 C s       :     2.772090  s :     2.772090
      pz      :     1.014322  p :     3.019635
      px      :     0.985001
      py      :     1.020312
      dz2     :     0.086744  d :     0.406580
      dxz     :     0.114768
      dyz     :     0.069309
      dx2y2   :     0.058603
      dxy     :     0.077156
      f0      :     0.008588  f :     0.042924
      f+1     :     0.007864
      f-1     :     0.004332
      f+2     :     0.006032
      f-2     :     0.007624
      f+3     :     0.004537
      f-3     :     0.003947
 20 H s       :     0.821657  s :     0.821657
      pz      :     0.015145  p :     0.066417
      px      :     0.017195
      py      :     0.034077
 21 H s       :     0.820353  s :     0.820353
      pz      :     0.029725  p :     0.060923
      px      :     0.013151
      py      :     0.018047
 22 H s       :     0.817881  s :     0.817881
      pz      :     0.017065  p :     0.055252
      px      :     0.015295
      py      :     0.022892
 23 H s       :     0.815583  s :     0.815583
      pz      :     0.013393  p :     0.055335
      px      :     0.022159
      py      :     0.019783
 24 H s       :     0.817428  s :     0.817428
      pz      :     0.011915  p :     0.057177
      px      :     0.012790
      py      :     0.032472
 25 H s       :     0.812500  s :     0.812500
      pz      :     0.028677  p :     0.060798
      px      :     0.017546
      py      :     0.014575
 26 H s       :     0.814275  s :     0.814275
      pz      :     0.011891  p :     0.054841
      px      :     0.020462
      py      :     0.022488
 27 H s       :     0.819563  s :     0.819563
      pz      :     0.026573  p :     0.061387
      px      :     0.013582
      py      :     0.021233
 28 H s       :     0.822622  s :     0.822622
      pz      :     0.015760  p :     0.047386
      px      :     0.017731
      py      :     0.013895
 29 H s       :     0.821150  s :     0.821150
      pz      :     0.014535  p :     0.063855
      px      :     0.016670
      py      :     0.032650
 30 C s       :     2.777144  s :     2.777144
      pz      :     1.016181  p :     3.018635
      px      :     1.001600
      py      :     1.000854
      dz2     :     0.064456  d :     0.408593
      dxz     :     0.084539
      dyz     :     0.083299
      dx2y2   :     0.065349
      dxy     :     0.110950
      f0      :     0.004342  f :     0.041714
      f+1     :     0.005230
      f-1     :     0.007318
      f+2     :     0.003911
      f-2     :     0.006258
      f+3     :     0.008399
      f-3     :     0.006255
 31 C s       :     2.758425  s :     2.758425
      pz      :     1.017979  p :     3.039362
      px      :     1.017087
      py      :     1.004296
      dz2     :     0.098651  d :     0.407966
      dxz     :     0.059291
      dyz     :     0.060130
      dx2y2   :     0.087333
      dxy     :     0.102560
      f0      :     0.003642  f :     0.043422
      f+1     :     0.004122
      f-1     :     0.006971
      f+2     :     0.009156
      f-2     :     0.004900
      f+3     :     0.008046
      f-3     :     0.006584
 32 C s       :     2.777226  s :     2.777226
      pz      :     1.012959  p :     3.016801
      px      :     1.008325
      py      :     0.995517
      dz2     :     0.041581  d :     0.411126
      dxz     :     0.086237
      dyz     :     0.101021
      dx2y2   :     0.095052
      dxy     :     0.087234
      f0      :     0.002851  f :     0.040932
      f+1     :     0.006458
      f-1     :     0.004906
      f+2     :     0.006403
      f-2     :     0.004026
      f+3     :     0.006082
      f-3     :     0.010206
 33 C s       :     2.781855  s :     2.781855
      pz      :     1.008455  p :     3.017219
      px      :     1.000365
      py      :     1.008399
      dz2     :     0.038335  d :     0.407350
      dxz     :     0.103513
      dyz     :     0.077873
      dx2y2   :     0.089697
      dxy     :     0.097931
      f0      :     0.002821  f :     0.041266
      f+1     :     0.004758
      f-1     :     0.006905
      f+2     :     0.003424
      f-2     :     0.006272
      f+3     :     0.009169
      f-3     :     0.007916
 34 C s       :     2.771828  s :     2.771828
      pz      :     1.011390  p :     3.023436
      px      :     1.016010
      py      :     0.996036
      dz2     :     0.078877  d :     0.412215
      dxz     :     0.066169
      dyz     :     0.067715
      dx2y2   :     0.109873
      dxy     :     0.089581
      f0      :     0.005480  f :     0.042914
      f+1     :     0.003845
      f-1     :     0.002092
      f+2     :     0.007655
      f-2     :     0.007601
      f+3     :     0.009136
      f-3     :     0.007105
 35 H s       :     0.818315  s :     0.818315
      pz      :     0.029027  p :     0.064026
      px      :     0.017528
      py      :     0.017471
 36 H s       :     0.823620  s :     0.823620
      pz      :     0.012753  p :     0.046096
      px      :     0.015954
      py      :     0.017388
 37 H s       :     0.812116  s :     0.812116
      pz      :     0.030761  p :     0.061392
      px      :     0.014069
      py      :     0.016562
 38 H s       :     0.816217  s :     0.816217
      pz      :     0.013515  p :     0.063855
      px      :     0.018719
      py      :     0.031622
 39 H s       :     0.823356  s :     0.823356
      pz      :     0.024733  p :     0.054736
      px      :     0.016786
      py      :     0.013217
 40 H s       :     0.826581  s :     0.826581
      pz      :     0.021822  p :     0.056920
      px      :     0.012158
      py      :     0.022941
 41 H s       :     0.819059  s :     0.819059
      pz      :     0.020855  p :     0.053677
      px      :     0.016760
      py      :     0.016061
 42 H s       :     0.821279  s :     0.821279
      pz      :     0.022006  p :     0.051318
      px      :     0.017694
      py      :     0.011618
 43 H s       :     0.819039  s :     0.819039
      pz      :     0.016358  p :     0.052865
      px      :     0.010620
      py      :     0.025888
 44 H s       :     0.820029  s :     0.820029
      pz      :     0.033074  p :     0.058136
      px      :     0.011752
      py      :     0.013310
 45 C s       :     2.797063  s :     2.797063
      pz      :     1.012632  p :     3.034556
      px      :     1.021619
      py      :     1.000305
      dz2     :     0.075221  d :     0.366126
      dxz     :     0.046653
      dyz     :     0.097767
      dx2y2   :     0.092924
      dxy     :     0.053562
      f0      :     0.004778  f :     0.035891
      f+1     :     0.005626
      f-1     :     0.005565
      f+2     :     0.003891
      f-2     :     0.006443
      f+3     :     0.006362
      f-3     :     0.003226
 46 C s       :     2.805563  s :     2.805563
      pz      :     1.000081  p :     3.037793
      px      :     1.029768
      py      :     1.007944
      dz2     :     0.080303  d :     0.347801
      dxz     :     0.070377
      dyz     :     0.062194
      dx2y2   :     0.055101
      dxy     :     0.079826
      f0      :     0.004790  f :     0.033722
      f+1     :     0.004915
      f-1     :     0.005587
      f+2     :     0.005831
      f-2     :     0.002683
      f+3     :     0.003018
      f-3     :     0.006899
 47 C s       :     2.813434  s :     2.813434
      pz      :     1.001502  p :     3.031510
      px      :     1.026691
      py      :     1.003317
      dz2     :     0.072243  d :     0.336825
      dxz     :     0.059154
      dyz     :     0.077453
      dx2y2   :     0.037653
      dxy     :     0.090322
      f0      :     0.005895  f :     0.031249
      f+1     :     0.003407
      f-1     :     0.004909
      f+2     :     0.004755
      f-2     :     0.004450
      f+3     :     0.002927
      f-3     :     0.004904
 48 C s       :     2.781902  s :     2.781902
      pz      :     1.009798  p :     3.033395
      px      :     1.026892
      py      :     0.996705
      dz2     :     0.107985  d :     0.387115
      dxz     :     0.028391
      dyz     :     0.075150
      dx2y2   :     0.102247
      dxy     :     0.073342
      f0      :     0.003876  f :     0.039617
      f+1     :     0.004386
      f-1     :     0.005816
      f+2     :     0.006020
      f-2     :     0.007356
      f+3     :     0.005180
      f-3     :     0.006983
 49 C s       :     2.767331  s :     2.767331
      pz      :     1.000217  p :     3.035307
      px      :     1.023971
      py      :     1.011119
      dz2     :     0.088794  d :     0.415941
      dxz     :     0.098958
      dyz     :     0.075492
      dx2y2   :     0.068578
      dxy     :     0.084119
      f0      :     0.005227  f :     0.042460
      f+1     :     0.005910
      f-1     :     0.008581
      f+2     :     0.007560
      f-2     :     0.004681
      f+3     :     0.006144
      f-3     :     0.004357
 50 H s       :     0.823583  s :     0.823583
      pz      :     0.022470  p :     0.054985
      px      :     0.013572
      py      :     0.018942
 51 H s       :     0.825470  s :     0.825470
      pz      :     0.012198  p :     0.059768
      px      :     0.035299
      py      :     0.012271
 52 H s       :     0.825868  s :     0.825868
      pz      :     0.014960  p :     0.068300
      px      :     0.031568
      py      :     0.021771
 53 H s       :     0.826539  s :     0.826539
      pz      :     0.026494  p :     0.054201
      px      :     0.017185
      py      :     0.010521
 54 H s       :     0.827520  s :     0.827520
      pz      :     0.018071  p :     0.068899
      px      :     0.025968
      py      :     0.024860
 55 H s       :     0.825819  s :     0.825819
      pz      :     0.011648  p :     0.051262
      px      :     0.024691
      py      :     0.014923
 56 H s       :     0.822746  s :     0.822746
      pz      :     0.033854  p :     0.060085
      px      :     0.013928
      py      :     0.012303
 57 H s       :     0.820459  s :     0.820459
      pz      :     0.012889  p :     0.059476
      px      :     0.032218
      py      :     0.014370
 58 H s       :     0.815590  s :     0.815590
      pz      :     0.024087  p :     0.059354
      px      :     0.021184
      py      :     0.014084
 59 H s       :     0.822824  s :     0.822824
      pz      :     0.013211  p :     0.061562
      px      :     0.019750
      py      :     0.028600
 60 C s       :     2.746184  s :     2.746184
      pz      :     1.009738  p :     3.034372
      px      :     1.006026
      py      :     1.018607
      dz2     :     0.077281  d :     0.418937
      dxz     :     0.070995
      dyz     :     0.095222
      dx2y2   :     0.080261
      dxy     :     0.095178
      f0      :     0.004461  f :     0.043667
      f+1     :     0.006956
      f-1     :     0.007190
      f+2     :     0.006146
      f-2     :     0.005734
      f+3     :     0.004763
      f-3     :     0.008415
 61 C s       :     2.765768  s :     2.765768
      pz      :     1.005373  p :     3.015122
      px      :     1.012251
      py      :     0.997498
      dz2     :     0.112483  d :     0.426151
      dxz     :     0.093678
      dyz     :     0.037261
      dx2y2   :     0.081420
      dxy     :     0.101309
      f0      :     0.004809  f :     0.046204
      f+1     :     0.008505
      f-1     :     0.004283
      f+2     :     0.005404
      f-2     :     0.009624
      f+3     :     0.009084
      f-3     :     0.004495
 62 C s       :     2.763219  s :     2.763219
      pz      :     1.015853  p :     3.025103
      px      :     1.007342
      py      :     1.001908
      dz2     :     0.079237  d :     0.419687
      dxz     :     0.095165
      dyz     :     0.089298
      dx2y2   :     0.085158
      dxy     :     0.070829
      f0      :     0.009460  f :     0.044411
      f+1     :     0.005818
      f-1     :     0.003701
      f+2     :     0.006227
      f-2     :     0.008268
      f+3     :     0.004911
      f-3     :     0.006025
 63 C s       :     2.772981  s :     2.772981
      pz      :     1.010314  p :     3.016361
      px      :     1.002693
      py      :     1.003354
      dz2     :     0.091434  d :     0.399546
      dxz     :     0.060466
      dyz     :     0.074136
      dx2y2   :     0.065312
      dxy     :     0.108198
      f0      :     0.003615  f :     0.041858
      f+1     :     0.005800
      f-1     :     0.006879
      f+2     :     0.007692
      f-2     :     0.005681
      f+3     :     0.007069
      f-3     :     0.005122
 64 C s       :     2.764156  s :     2.764156
      pz      :     1.008334  p :     3.028628
      px      :     1.007047
      py      :     1.013246
      dz2     :     0.066007  d :     0.391995
      dxz     :     0.101422
      dyz     :     0.062464
      dx2y2   :     0.099785
      dxy     :     0.062318
      f0      :     0.005886  f :     0.041733
      f+1     :     0.006203
      f-1     :     0.005443
      f+2     :     0.006188
      f-2     :     0.005342
      f+3     :     0.006464
      f-3     :     0.006209
 65 H s       :     0.821309  s :     0.821309
      pz      :     0.017457  p :     0.069373
      px      :     0.030888
      py      :     0.021029
 66 H s       :     0.820203  s :     0.820203
      pz      :     0.028433  p :     0.069021
      px      :     0.017732
      py      :     0.022857
 67 H s       :     0.813765  s :     0.813765
      pz      :     0.031291  p :     0.057203
      px      :     0.013725
      py      :     0.012187
 68 H s       :     0.819003  s :     0.819003
      pz      :     0.008925  p :     0.047486
      px      :     0.014564
      py      :     0.023997
 69 H s       :     0.819567  s :     0.819567
      pz      :     0.016891  p :     0.058342
      px      :     0.025717
      py      :     0.015734
 70 H s       :     0.818826  s :     0.818826
      pz      :     0.015057  p :     0.056892
      px      :     0.013160
      py      :     0.028674
 71 H s       :     0.817363  s :     0.817363
      pz      :     0.010708  p :     0.053957
      px      :     0.021526
      py      :     0.021722
 72 H s       :     0.819314  s :     0.819314
      pz      :     0.030935  p :     0.062345
      px      :     0.014373
      py      :     0.017038
 73 H s       :     0.821182  s :     0.821182
      pz      :     0.017265  p :     0.065662
      px      :     0.015537
      py      :     0.032859
 74 H s       :     0.820662  s :     0.820662
      pz      :     0.022746  p :     0.058456
      px      :     0.023419
      py      :     0.012290
 75 C s       :     2.781203  s :     2.781203
      pz      :     1.010054  p :     3.027319
      px      :     1.007404
      py      :     1.009861
      dz2     :     0.054733  d :     0.392755
      dxz     :     0.089681
      dyz     :     0.094752
      dx2y2   :     0.095500
      dxy     :     0.058089
      f0      :     0.005879  f :     0.041987
      f+1     :     0.001476
      f-1     :     0.011540
      f+2     :     0.005568
      f-2     :     0.005468
      f+3     :     0.009438
      f-3     :     0.002619
 76 C s       :     2.784158  s :     2.784158
      pz      :     0.993389  p :     3.028242
      px      :     1.026079
      py      :     1.008775
      dz2     :     0.107327  d :     0.391114
      dxz     :     0.054511
      dyz     :     0.092470
      dx2y2   :     0.036120
      dxy     :     0.100686
      f0      :     0.005166  f :     0.038880
      f+1     :     0.005981
      f-1     :     0.009064
      f+2     :     0.005390
      f-2     :     0.005680
      f+3     :     0.002059
      f-3     :     0.005540
 77 C s       :     2.787241  s :     2.787241
      pz      :     0.993483  p :     3.028970
      px      :     1.028658
      py      :     1.006829
      dz2     :     0.071456  d :     0.366292
      dxz     :     0.075779
      dyz     :     0.083365
      dx2y2   :     0.069747
      dxy     :     0.065945
      f0      :     0.008077  f :     0.037096
      f+1     :     0.003454
      f-1     :     0.006027
      f+2     :     0.005052
      f-2     :     0.004466
      f+3     :     0.005826
      f-3     :     0.004193
 78 C s       :     2.766293  s :     2.766293
      pz      :     1.000963  p :     3.030724
      px      :     1.027679
      py      :     1.002082
      dz2     :     0.073186  d :     0.414902
      dxz     :     0.091014
      dyz     :     0.112497
      dx2y2   :     0.062482
      dxy     :     0.075723
      f0      :     0.009590  f :     0.041965
      f+1     :     0.003643
      f-1     :     0.006556
      f+2     :     0.006015
      f-2     :     0.007001
      f+3     :     0.004905
      f-3     :     0.004254
 79 C s       :     2.764363  s :     2.764363
      pz      :     1.007019  p :     3.027690
      px      :     1.023626
      py      :     0.997045
      dz2     :     0.106969  d :     0.408779
      dxz     :     0.070425
      dyz     :     0.101216
      dx2y2   :     0.033203
      dxy     :     0.096966
      f0      :     0.005996  f :     0.042346
      f+1     :     0.008057
      f-1     :     0.008883
      f+2     :     0.006675
      f-2     :     0.006014
      f+3     :     0.001654
      f-3     :     0.005066
 80 H s       :     0.817449  s :     0.817449
      pz      :     0.020929  p :     0.056614
      px      :     0.023534
      py      :     0.012151
 81 H s       :     0.813015  s :     0.813015
      pz      :     0.013458  p :     0.056486
      px      :     0.030614
      py      :     0.012415
 82 H s       :     0.825223  s :     0.825223
      pz      :     0.013470  p :     0.061741
      px      :     0.029491
      py      :     0.018780
 83 H s       :     0.826472  s :     0.826472
      pz      :     0.012917  p :     0.055674
      px      :     0.023282
      py      :     0.019476
 84 H s       :     0.820001  s :     0.820001
      pz      :     0.019236  p :     0.058680
      px      :     0.024098
      py      :     0.015346
 85 H s       :     0.823021  s :     0.823021
      pz      :     0.015199  p :     0.059786
      px      :     0.031156
      py      :     0.013430
 86 H s       :     0.818787  s :     0.818787
      pz      :     0.015627  p :     0.054066
      px      :     0.025802
      py      :     0.012638
 87 H s       :     0.820882  s :     0.820882
      pz      :     0.020345  p :     0.064894
      px      :     0.024876
      py      :     0.019672
 88 H s       :     0.819358  s :     0.819358
      pz      :     0.012973  p :     0.059781
      px      :     0.028835
      py      :     0.017973
 89 H s       :     0.820466  s :     0.820466
      pz      :     0.015162  p :     0.063085
      px      :     0.026007
      py      :     0.021916


                      *****************************
                      * 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      6.1190     6.0000    -0.1190     3.9231     3.9231     0.0000
  1 C      6.1905     6.0000    -0.1905     3.9080     3.9080    -0.0000
  2 C      6.1525     6.0000    -0.1525     3.9021     3.9021    -0.0000
  3 C      6.0727     6.0000    -0.0727     3.8959     3.8959    -0.0000
  4 C      6.1513     6.0000    -0.1513     3.9003     3.9003     0.0000
  5 H      0.9128     1.0000     0.0872     0.9771     0.9771     0.0000
  6 H      0.9450     1.0000     0.0550     0.9920     0.9920     0.0000
  7 H      0.9028     1.0000     0.0972     0.9731     0.9731    -0.0000
  8 H      0.9256     1.0000     0.0744     0.9774     0.9774    -0.0000
  9 H      0.9101     1.0000     0.0899     0.9979     0.9979    -0.0000
 10 H      0.9527     1.0000     0.0473     0.9860     0.9860    -0.0000
 11 H      0.9489     1.0000     0.0511     0.9904     0.9904    -0.0000
 12 H      0.9718     1.0000     0.0282     1.0165     1.0165    -0.0000
 13 H      0.9301     1.0000     0.0699     0.9830     0.9830    -0.0000
 14 H      0.9252     1.0000     0.0748     0.9720     0.9720    -0.0000
 15 C      6.0956     6.0000    -0.0956     3.8884     3.8884     0.0000
 16 C      6.1840     6.0000    -0.1840     3.8833     3.8833     0.0000
 17 C      6.1564     6.0000    -0.1564     3.8965     3.8965     0.0000
 18 C      6.1393     6.0000    -0.1393     3.8896     3.8896    -0.0000
 19 C      6.2045     6.0000    -0.2045     3.9293     3.9293    -0.0000
 20 H      0.9134     1.0000     0.0866     0.9781     0.9781     0.0000
 21 H      0.9392     1.0000     0.0608     0.9920     0.9920     0.0000
 22 H      0.9216     1.0000     0.0784     0.9837     0.9837     0.0000
 23 H      0.9189     1.0000     0.0811     0.9736     0.9736     0.0000
 24 H      0.9250     1.0000     0.0750     0.9792     0.9792     0.0000
 25 H      0.9480     1.0000     0.0520     0.9870     0.9870     0.0000
 26 H      0.9242     1.0000     0.0758     0.9760     0.9760     0.0000
 27 H      0.9102     1.0000     0.0898     0.9705     0.9705    -0.0000
 28 H      0.9118     1.0000     0.0882     0.9683     0.9683     0.0000
 29 H      0.9139     1.0000     0.0861     0.9797     0.9797    -0.0000
 30 C      6.2017     6.0000    -0.2017     3.8787     3.8787    -0.0000
 31 C      6.1103     6.0000    -0.1103     3.8670     3.8670    -0.0000
 32 C      6.1893     6.0000    -0.1893     3.9092     3.9092    -0.0000
 33 C      6.1813     6.0000    -0.1813     3.9123     3.9123     0.0000
 34 C      6.1569     6.0000    -0.1569     3.9110     3.9110    -0.0000
 35 H      0.9152     1.0000     0.0848     0.9806     0.9806    -0.0000
 36 H      0.9123     1.0000     0.0877     0.9715     0.9715    -0.0000
 37 H      0.9372     1.0000     0.0628     0.9892     0.9892    -0.0000
 38 H      0.9049     1.0000     0.0951     0.9745     0.9745    -0.0000
 39 H      0.9060     1.0000     0.0940     0.9716     0.9716    -0.0000
 40 H      0.9263     1.0000     0.0737     0.9712     0.9712    -0.0000
 41 H      0.9166     1.0000     0.0834     0.9740     0.9740     0.0000
 42 H      0.9123     1.0000     0.0877     0.9738     0.9738     0.0000
 43 H      0.9200     1.0000     0.0800     0.9739     0.9739     0.0000
 44 H      0.9085     1.0000     0.0915     0.9746     0.9746     0.0000
 45 C      6.1965     6.0000    -0.1965     3.8884     3.8884    -0.0000
 46 C      6.1713     6.0000    -0.1713     3.8685     3.8685    -0.0000
 47 C      6.1876     6.0000    -0.1876     3.8991     3.8991    -0.0000
 48 C      6.1766     6.0000    -0.1766     3.8895     3.8895     0.0000
 49 C      6.1335     6.0000    -0.1335     3.8389     3.8389     0.0000
 50 H      0.9124     1.0000     0.0876     0.9758     0.9758     0.0000
 51 H      0.9008     1.0000     0.0992     0.9701     0.9701    -0.0000
 52 H      0.9241     1.0000     0.0759     0.9801     0.9801     0.0000
 53 H      0.8973     1.0000     0.1027     0.9689     0.9689    -0.0000
 54 H      0.9038     1.0000     0.0962     0.9753     0.9753     0.0000
 55 H      0.9092     1.0000     0.0908     0.9755     0.9755    -0.0000
 56 H      0.9139     1.0000     0.0861     0.9753     0.9753     0.0000
 57 H      0.9139     1.0000     0.0861     0.9721     0.9721     0.0000
 58 H      0.9423     1.0000     0.0577     0.9802     0.9802     0.0000
 59 H      0.9103     1.0000     0.0897     0.9709     0.9709     0.0000
 60 C      6.1419     6.0000    -0.1419     3.8761     3.8761     0.0000
 61 C      6.1623     6.0000    -0.1623     3.8911     3.8911    -0.0000
 62 C      6.1376     6.0000    -0.1376     3.9006     3.9006    -0.0000
 63 C      6.1482     6.0000    -0.1482     3.9080     3.9080     0.0000
 64 C      6.1751     6.0000    -0.1751     3.9226     3.9226    -0.0000
 65 H      0.9099     1.0000     0.0901     0.9707     0.9707    -0.0000
 66 H      0.9302     1.0000     0.0698     0.9681     0.9681    -0.0000
 67 H      0.9228     1.0000     0.0772     0.9809     0.9809    -0.0000
 68 H      0.9227     1.0000     0.0773     0.9715     0.9715    -0.0000
 69 H      0.9551     1.0000     0.0449     0.9840     0.9840    -0.0000
 70 H      0.9110     1.0000     0.0890     0.9757     0.9757    -0.0000
 71 H      0.9246     1.0000     0.0754     0.9770     0.9770     0.0000
 72 H      0.9152     1.0000     0.0848     0.9769     0.9769     0.0000
 73 H      0.9169     1.0000     0.0831     0.9756     0.9756    -0.0000
 74 H      0.9167     1.0000     0.0833     0.9790     0.9790    -0.0000
 75 C      6.1373     6.0000    -0.1373     3.8758     3.8758    -0.0000
 76 C      6.1599     6.0000    -0.1599     3.8861     3.8861    -0.0000
 77 C      6.1420     6.0000    -0.1420     3.9024     3.9024     0.0000
 78 C      6.1977     6.0000    -0.1977     3.9005     3.9005    -0.0000
 79 C      6.1505     6.0000    -0.1505     3.9030     3.9030    -0.0000
 80 H      0.9047     1.0000     0.0953     0.9726     0.9726     0.0000
 81 H      0.9402     1.0000     0.0598     0.9883     0.9883    -0.0000
 82 H      0.9489     1.0000     0.0511     0.9821     0.9821    -0.0000
 83 H      0.9274     1.0000     0.0726     0.9807     0.9807    -0.0000
 84 H      0.9121     1.0000     0.0879     0.9773     0.9773     0.0000
 85 H      0.9077     1.0000     0.0923     0.9758     0.9758     0.0000
 86 H      0.9261     1.0000     0.0739     0.9711     0.9711    -0.0000
 87 H      0.9094     1.0000     0.0906     0.9758     0.9758     0.0000
 88 H      0.9162     1.0000     0.0838     0.9724     0.9724    -0.0000
 89 H      0.9200     1.0000     0.0800     0.9781     0.9781    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9830 B(  0-C ,  4-C ) :   0.9705 B(  0-C ,  5-H ) :   0.9889 
B(  0-C ,  6-H ) :   1.0105 B(  1-C ,  2-C ) :   0.9640 B(  1-C ,  7-H ) :   0.9880 
B(  1-C ,  8-H ) :   0.9944 B(  2-C ,  3-C ) :   0.9603 B(  2-C ,  9-H ) :   1.0038 
B(  2-C , 10-H ) :   0.9888 B(  3-C ,  4-C ) :   0.9536 B(  3-C , 11-H ) :   0.9973 
B(  3-C , 12-H ) :   1.0182 B(  4-C , 13-H ) :   0.9930 B(  4-C , 14-H ) :   0.9999 
B( 15-C , 16-C ) :   0.9490 B( 15-C , 19-C ) :   0.9818 B( 15-C , 20-H ) :   0.9903 
B( 15-C , 21-H ) :   1.0053 B( 16-C , 17-C ) :   0.9675 B( 16-C , 22-H ) :   0.9925 
B( 16-C , 23-H ) :   0.9937 B( 17-C , 18-C ) :   0.9651 B( 17-C , 24-H ) :   0.9986 
B( 17-C , 25-H ) :   0.9911 B( 18-C , 19-C ) :   0.9812 B( 18-C , 26-H ) :   0.9930 
B( 18-C , 27-H ) :   0.9931 B( 19-C , 28-H ) :   0.9887 B( 19-C , 29-H ) :   0.9943 
B( 30-C , 31-C ) :   0.9558 B( 30-C , 34-C ) :   0.9666 B( 30-C , 35-H ) :   0.9945 
B( 30-C , 36-H ) :   0.9897 B( 31-C , 32-C ) :   0.9740 B( 31-C , 37-H ) :   0.9906 
B( 31-C , 38-H ) :   0.9822 B( 32-C , 33-C ) :   0.9766 B( 32-C , 39-H ) :   0.9864 
B( 32-C , 40-H ) :   0.9980 B( 33-C , 34-C ) :   0.9860 B( 33-C , 41-H ) :   0.9920 
B( 33-C , 42-H ) :   0.9892 B( 34-C , 43-H ) :   0.9962 B( 34-C , 44-H ) :   0.9888 
B( 45-C , 46-C ) :   0.9659 B( 45-C , 49-C ) :   0.9544 B( 45-C , 50-H ) :   0.9859 
B( 45-C , 51-H ) :   0.9915 B( 46-C , 47-C ) :   0.9693 B( 46-C , 52-H ) :   0.9987 
B( 46-C , 53-H ) :   0.9781 B( 47-C , 48-C ) :   0.9773 B( 47-C , 54-H ) :   0.9917 
B( 47-C , 55-H ) :   0.9853 B( 48-C , 49-C ) :   0.9509 B( 48-C , 56-H ) :   0.9899 
B( 48-C , 57-H ) :   0.9897 B( 49-C , 58-H ) :   1.0006 B( 49-C , 59-H ) :   0.9910 
B( 60-C , 61-C ) :   0.9554 B( 60-C , 64-C ) :   0.9716 B( 60-C , 65-H ) :   0.9932 
B( 60-C , 66-H ) :   0.9982 B( 61-C , 62-C ) :   0.9701 B( 61-C , 67-H ) :   0.9942 
B( 61-C , 68-H ) :   0.9876 B( 62-C , 63-C ) :   0.9718 B( 62-C , 69-H ) :   1.0002 
B( 62-C , 70-H ) :   0.9834 B( 63-C , 64-C ) :   0.9865 B( 63-C , 71-H ) :   0.9912 
B( 63-C , 72-H ) :   0.9890 B( 64-C , 73-H ) :   0.9925 B( 64-C , 74-H ) :   0.9902 
B( 75-C , 76-C ) :   0.9592 B( 75-C , 79-C ) :   0.9744 B( 75-C , 80-H ) :   0.9778 
B( 75-C , 81-H ) :   1.0002 B( 76-C , 77-C ) :   0.9651 B( 76-C , 82-H ) :   1.0046 
B( 76-C , 83-H ) :   0.9909 B( 77-C , 78-C ) :   0.9775 B( 77-C , 84-H ) :   0.9906 
B( 77-C , 85-H ) :   0.9873 B( 78-C , 79-C ) :   0.9629 B( 78-C , 86-H ) :   0.9987 
B( 78-C , 87-H ) :   0.9943 B( 79-C , 88-H ) :   0.9975 B( 79-C , 89-H ) :   0.9956 


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

Total SCF time: 0 days 0 hours 4 min 15 sec 

Total time                  ....     255.246 sec
Sum of individual times     ....     251.121 sec  ( 98.4%)

Fock matrix formation       ....     237.479 sec  ( 93.0%)
  Split-RI-J                ....      22.247 sec  (  9.4% of F)
  Chain of spheres X        ....     214.300 sec  ( 90.2% of F)
Diagonalization             ....       2.071 sec  (  0.8%)
Density matrix formation    ....       0.321 sec  (  0.1%)
Population analysis         ....       0.536 sec  (  0.2%)
Initial guess               ....       2.119 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.690 sec  (  0.7%)
SOSCF solution              ....       1.935 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 306.2 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.137 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.856 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 (    1.832 sec)
  Aux angular momentum 1               ... done (    2.860 sec)
  Aux angular momentum 2               ... done (    3.029 sec)
  Aux angular momentum 3               ... done (    1.986 sec)
  Aux angular momentum 4               ... done (    0.936 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.972 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4223 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     0.788 sec

IA-Transformation
Memory available                       ... 4223 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     6.388 sec

  Phase 2 completed in     7.840 sec
RI-Integral transformation completed in    18.822 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 =  1261.963 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.076948585 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                  ...    23985
Total number of batches                      ...      415
Average number of points per batch           ...       57
Average number of grid points per atom       ...      266

Memory available               ... 4099.1 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6318e-01 (   9.7 sec)
     CP-SCF ITERATION   1:   3.4548e-02 (   9.8 sec)
     CP-SCF ITERATION   2:   7.7187e-03 (  10.0 sec)
     CP-SCF ITERATION   3:   1.5745e-03 (  10.1 sec)
     CP-SCF ITERATION   4:   4.7740e-04 (  10.1 sec)
     CP-SCF ITERATION   5:   9.7417e-05 (  10.0 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                  ...   400330
Total number of batches                      ...     6300
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4448
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 :   -0.126869
   1 C :   -0.198019
   2 C :   -0.160031
   3 C :   -0.082980
   4 C :   -0.159539
   5 H :    0.091353
   6 H :    0.058358
   7 H :    0.101380
   8 H :    0.078290
   9 H :    0.094030
  10 H :    0.051136
  11 H :    0.055825
  12 H :    0.032594
  13 H :    0.074466
  14 H :    0.079081
  15 C :   -0.103719
  16 C :   -0.191797
  17 C :   -0.164915
  18 C :   -0.147588
  19 C :   -0.212058
  20 H :    0.090722
  21 H :    0.064294
  22 H :    0.082393
  23 H :    0.085406
  24 H :    0.079202
  25 H :    0.056587
  26 H :    0.079780
  27 H :    0.093690
  28 H :    0.091968
  29 H :    0.090102
  30 C :   -0.209877
  31 C :   -0.117573
  32 C :   -0.198325
  33 C :   -0.188452
  34 C :   -0.165110
  35 H :    0.088638
  36 H :    0.091739
  37 H :    0.067165
  38 H :    0.099052
  39 H :    0.098080
  40 H :    0.077625
  41 H :    0.087198
  42 H :    0.091493
  43 H :    0.083821
  44 H :    0.095288
  45 C :   -0.205441
  46 C :   -0.178707
  47 C :   -0.195585
  48 C :   -0.184217
  49 C :   -0.140726
  50 H :    0.091584
  51 H :    0.103287
  52 H :    0.079788
  53 H :    0.106414
  54 H :    0.099856
  55 H :    0.094621
  56 H :    0.089874
  57 H :    0.090169
  58 H :    0.061245
  59 H :    0.094027
  60 C :   -0.150594
  61 C :   -0.170965
  62 C :   -0.144865
  63 C :   -0.155808
  64 C :   -0.182534
  65 H :    0.094482
  66 H :    0.073650
  67 H :    0.081451
  68 H :    0.081558
  69 H :    0.048452
  70 H :    0.093160
  71 H :    0.079383
  72 H :    0.088616
  73 H :    0.086989
  74 H :    0.087074
  75 C :   -0.144595
  76 C :   -0.167152
  77 C :   -0.150190
  78 C :   -0.204969
  79 C :   -0.158291
  80 H :    0.099037
  81 H :    0.063784
  82 H :    0.054334
  83 H :    0.076679
  84 H :    0.091792
  85 H :    0.096083
  86 H :    0.077618
  87 H :    0.094386
  88 H :    0.087631
  89 H :    0.083713
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.228232
   1 C :   -0.225592
   2 C :   -0.215797
   3 C :   -0.256653
   4 C :   -0.264625
   5 H :    0.120355
   6 H :    0.111531
   7 H :    0.109908
   8 H :    0.121359
   9 H :    0.099675
  10 H :    0.121994
  11 H :    0.121857
  12 H :    0.127280
  13 H :    0.126706
  14 H :    0.126445
  15 C :   -0.219937
  16 C :   -0.260657
  17 C :   -0.262723
  18 C :   -0.253478
  19 C :   -0.244824
  20 H :    0.113708
  21 H :    0.120300
  22 H :    0.128588
  23 H :    0.130686
  24 H :    0.126944
  25 H :    0.128329
  26 H :    0.132439
  27 H :    0.120710
  28 H :    0.131686
  29 H :    0.116756
  30 C :   -0.249845
  31 C :   -0.252023
  32 C :   -0.249807
  33 C :   -0.251319
  34 C :   -0.253626
  35 H :    0.119317
  36 H :    0.132066
  37 H :    0.128066
  38 H :    0.121683
  39 H :    0.123731
  40 H :    0.118134
  41 H :    0.128971
  42 H :    0.129175
  43 H :    0.129721
  44 H :    0.123611
  45 C :   -0.237580
  46 C :   -0.228830
  47 C :   -0.217389
  48 C :   -0.245327
  49 C :   -0.263773
  50 H :    0.123262
  51 H :    0.116636
  52 H :    0.107654
  53 H :    0.121235
  54 H :    0.105500
  55 H :    0.124879
  56 H :    0.118911
  57 H :    0.121810
  58 H :    0.126504
  59 H :    0.117399
  60 C :   -0.245993
  61 C :   -0.256717
  62 C :   -0.255411
  63 C :   -0.234241
  64 C :   -0.229950
  65 H :    0.110974
  66 H :    0.112223
  67 H :    0.130771
  68 H :    0.135138
  69 H :    0.123509
  70 H :    0.126039
  71 H :    0.130355
  72 H :    0.120068
  73 H :    0.114837
  74 H :    0.122620
  75 C :   -0.246736
  76 C :   -0.245916
  77 C :   -0.223357
  78 C :   -0.257020
  79 C :   -0.246144
  80 H :    0.127712
  81 H :    0.132079
  82 H :    0.114623
  83 H :    0.119671
  84 H :    0.123103
  85 H :    0.119035
  86 H :    0.128673
  87 H :    0.115956
  88 H :    0.122505
  89 H :    0.118112

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.751204  s :     2.751204
      pz      :     1.008428  p :     3.002626
      px      :     0.991679
      py      :     1.002519
      dz2     :     0.082299  d :     0.425778
      dxz     :     0.085841
      dyz     :     0.077038
      dx2y2   :     0.088609
      dxy     :     0.091990
      f0      :     0.004206  f :     0.048625
      f+1     :     0.007921
      f-1     :     0.007404
      f+2     :     0.007106
      f-2     :     0.007727
      f+3     :     0.009111
      f-3     :     0.005150
  1 C s       :     2.764359  s :     2.764359
      pz      :     0.998494  p :     3.006476
      px      :     1.005021
      py      :     1.002961
      dz2     :     0.074123  d :     0.409063
      dxz     :     0.105828
      dyz     :     0.081458
      dx2y2   :     0.101840
      dxy     :     0.045814
      f0      :     0.008915  f :     0.045694
      f+1     :     0.006589
      f-1     :     0.004517
      f+2     :     0.007146
      f-2     :     0.007514
      f+3     :     0.004912
      f-3     :     0.006102
  2 C s       :     2.765132  s :     2.765132
      pz      :     0.992465  p :     3.013182
      px      :     0.999445
      py      :     1.021272
      dz2     :     0.093880  d :     0.393986
      dxz     :     0.061355
      dyz     :     0.075734
      dx2y2   :     0.064404
      dxy     :     0.098613
      f0      :     0.004938  f :     0.043497
      f+1     :     0.005899
      f-1     :     0.007430
      f+2     :     0.007291
      f-2     :     0.005560
      f+3     :     0.006947
      f-3     :     0.005431
  3 C s       :     2.748461  s :     2.748461
      pz      :     1.015871  p :     2.999200
      px      :     0.978465
      py      :     1.004864
      dz2     :     0.108587  d :     0.456506
      dxz     :     0.118954
      dyz     :     0.054407
      dx2y2   :     0.108047
      dxy     :     0.066511
      f0      :     0.007318  f :     0.052486
      f+1     :     0.009371
      f-1     :     0.007925
      f+2     :     0.006886
      f-2     :     0.008028
      f+3     :     0.004868
      f-3     :     0.008089
  4 C s       :     2.735835  s :     2.735835
      pz      :     1.003545  p :     2.997505
      px      :     0.998381
      py      :     0.995579
      dz2     :     0.094407  d :     0.473900
      dxz     :     0.101782
      dyz     :     0.112266
      dx2y2   :     0.062525
      dxy     :     0.102921
      f0      :     0.011754  f :     0.057385
      f+1     :     0.009235
      f-1     :     0.006146
      f+2     :     0.009454
      f-2     :     0.007923
      f+3     :     0.005949
      f-3     :     0.006924
  5 H s       :     0.813386  s :     0.813386
      pz      :     0.016053  p :     0.066258
      px      :     0.018314
      py      :     0.031891
  6 H s       :     0.811169  s :     0.811169
      pz      :     0.033059  p :     0.077300
      px      :     0.019346
      py      :     0.024894
  7 H s       :     0.816171  s :     0.816171
      pz      :     0.023713  p :     0.073922
      px      :     0.032701
      py      :     0.017508
  8 H s       :     0.813472  s :     0.813472
      pz      :     0.017785  p :     0.065169
      px      :     0.014397
      py      :     0.032987
  9 H s       :     0.816261  s :     0.816261
      pz      :     0.021236  p :     0.084064
      px      :     0.030981
      py      :     0.031847
 10 H s       :     0.815007  s :     0.815007
      pz      :     0.031173  p :     0.062999
      px      :     0.013309
      py      :     0.018517
 11 H s       :     0.811115  s :     0.811115
      pz      :     0.016012  p :     0.067028
      px      :     0.014717
      py      :     0.036299
 12 H s       :     0.804159  s :     0.804159
      pz      :     0.029073  p :     0.068561
      px      :     0.022771
      py      :     0.016717
 13 H s       :     0.809206  s :     0.809206
      pz      :     0.022505  p :     0.064088
      px      :     0.016325
      py      :     0.025257
 14 H s       :     0.802945  s :     0.802945
      pz      :     0.020591  p :     0.070610
      px      :     0.026782
      py      :     0.023237
 15 C s       :     2.768299  s :     2.768299
      pz      :     0.998585  p :     2.997809
      px      :     0.985569
      py      :     1.013654
      dz2     :     0.092241  d :     0.408053
      dxz     :     0.081996
      dyz     :     0.054885
      dx2y2   :     0.095048
      dxy     :     0.083882
      f0      :     0.003601  f :     0.045776
      f+1     :     0.007539
      f-1     :     0.007199
      f+2     :     0.006800
      f-2     :     0.007253
      f+3     :     0.007347
      f-3     :     0.006037
 16 C s       :     2.756568  s :     2.756568
      pz      :     1.011599  p :     2.997861
      px      :     0.987877
      py      :     0.998385
      dz2     :     0.092169  d :     0.453945
      dxz     :     0.100005
      dyz     :     0.095948
      dx2y2   :     0.055215
      dxy     :     0.110608
      f0      :     0.010442  f :     0.052282
      f+1     :     0.009113
      f-1     :     0.004974
      f+2     :     0.008927
      f-2     :     0.006687
      f+3     :     0.006088
      f-3     :     0.006051
 17 C s       :     2.747727  s :     2.747727
      pz      :     1.007074  p :     3.001041
      px      :     0.997734
      py      :     0.996233
      dz2     :     0.116270  d :     0.460816
      dxz     :     0.112083
      dyz     :     0.054702
      dx2y2   :     0.110058
      dxy     :     0.067703
      f0      :     0.007776  f :     0.053138
      f+1     :     0.008766
      f-1     :     0.008342
      f+2     :     0.005818
      f-2     :     0.008162
      f+3     :     0.005974
      f-3     :     0.008299
 18 C s       :     2.754770  s :     2.754770
      pz      :     1.004267  p :     2.991952
      px      :     0.983753
      py      :     1.003932
      dz2     :     0.097893  d :     0.455158
      dxz     :     0.087618
      dyz     :     0.098992
      dx2y2   :     0.067391
      dxy     :     0.103264
      f0      :     0.008290  f :     0.051599
      f+1     :     0.008287
      f-1     :     0.007529
      f+2     :     0.008534
      f-2     :     0.005459
      f+3     :     0.008788
      f-3     :     0.004712
 19 C s       :     2.770364  s :     2.770364
      pz      :     1.004749  p :     2.993883
      px      :     0.976503
      py      :     1.012631
      dz2     :     0.091525  d :     0.431834
      dxz     :     0.119333
      dyz     :     0.074601
      dx2y2   :     0.064285
      dxy     :     0.082090
      f0      :     0.009362  f :     0.048744
      f+1     :     0.008701
      f-1     :     0.005269
      f+2     :     0.006955
      f-2     :     0.008465
      f+3     :     0.005336
      f-3     :     0.004655
 20 H s       :     0.814296  s :     0.814296
      pz      :     0.016499  p :     0.071996
      px      :     0.018704
      py      :     0.036793
 21 H s       :     0.812992  s :     0.812992
      pz      :     0.032400  p :     0.066708
      px      :     0.014567
      py      :     0.019741
 22 H s       :     0.810386  s :     0.810386
      pz      :     0.018934  p :     0.061026
      px      :     0.017037
      py      :     0.025055
 23 H s       :     0.808133  s :     0.808133
      pz      :     0.014907  p :     0.061181
      px      :     0.024503
      py      :     0.021771
 24 H s       :     0.810014  s :     0.810014
      pz      :     0.013358  p :     0.063042
      px      :     0.014240
      py      :     0.035444
 25 H s       :     0.805011  s :     0.805011
      pz      :     0.031296  p :     0.066660
      px      :     0.019325
      py      :     0.016039
 26 H s       :     0.806987  s :     0.806987
      pz      :     0.013331  p :     0.060575
      px      :     0.022576
      py      :     0.024668
 27 H s       :     0.812269  s :     0.812269
      pz      :     0.028972  p :     0.067021
      px      :     0.014966
      py      :     0.023083
 28 H s       :     0.815365  s :     0.815365
      pz      :     0.017615  p :     0.052950
      px      :     0.019778
      py      :     0.015557
 29 H s       :     0.813804  s :     0.813804
      pz      :     0.015921  p :     0.069440
      px      :     0.018260
      py      :     0.035259
 30 C s       :     2.775431  s :     2.775431
      pz      :     1.007911  p :     2.992852
      px      :     0.992938
      py      :     0.992004
      dz2     :     0.069616  d :     0.434007
      dxz     :     0.089530
      dyz     :     0.088694
      dx2y2   :     0.070503
      dxy     :     0.115665
      f0      :     0.005119  f :     0.047554
      f+1     :     0.005984
      f-1     :     0.008099
      f+2     :     0.004754
      f-2     :     0.007335
      f+3     :     0.009136
      f-3     :     0.007127
 31 C s       :     2.756711  s :     2.756711
      pz      :     1.009585  p :     3.012332
      px      :     1.007196
      py      :     0.995551
      dz2     :     0.103441  d :     0.433625
      dxz     :     0.064456
      dyz     :     0.066033
      dx2y2   :     0.092784
      dxy     :     0.106911
      f0      :     0.004510  f :     0.049354
      f+1     :     0.004886
      f-1     :     0.007888
      f+2     :     0.009955
      f-2     :     0.005663
      f+3     :     0.009062
      f-3     :     0.007391
 32 C s       :     2.775486  s :     2.775486
      pz      :     1.005433  p :     2.991098
      px      :     0.998771
      py      :     0.986893
      dz2     :     0.047293  d :     0.436431
      dxz     :     0.090978
      dyz     :     0.106036
      dx2y2   :     0.100306
      dxy     :     0.091817
      f0      :     0.003619  f :     0.046793
      f+1     :     0.007216
      f-1     :     0.005689
      f+2     :     0.007388
      f-2     :     0.004882
      f+3     :     0.007047
      f-3     :     0.010953
 33 C s       :     2.780108  s :     2.780108
      pz      :     1.000925  p :     2.991536
      px      :     0.991756
      py      :     0.998855
      dz2     :     0.044041  d :     0.432570
      dxz     :     0.108226
      dyz     :     0.082996
      dx2y2   :     0.094215
      dxy     :     0.103091
      f0      :     0.003583  f :     0.047105
      f+1     :     0.005572
      f-1     :     0.007591
      f+2     :     0.004280
      f-2     :     0.007299
      f+3     :     0.009968
      f-3     :     0.008811
 34 C s       :     2.770086  s :     2.770086
      pz      :     1.003981  p :     2.997343
      px      :     1.005570
      py      :     0.987792
      dz2     :     0.084167  d :     0.437392
      dxz     :     0.071169
      dyz     :     0.073142
      dx2y2   :     0.113906
      dxy     :     0.095009
      f0      :     0.006414  f :     0.048805
      f+1     :     0.004625
      f-1     :     0.002913
      f+2     :     0.008346
      f-2     :     0.008398
      f+3     :     0.009912
      f-3     :     0.008196
 35 H s       :     0.810899  s :     0.810899
      pz      :     0.031447  p :     0.069784
      px      :     0.019249
      py      :     0.019088
 36 H s       :     0.816242  s :     0.816242
      pz      :     0.014402  p :     0.051692
      px      :     0.017935
      py      :     0.019355
 37 H s       :     0.804790  s :     0.804790
      pz      :     0.033522  p :     0.067144
      px      :     0.015467
      py      :     0.018156
 38 H s       :     0.808912  s :     0.808912
      pz      :     0.014882  p :     0.069405
      px      :     0.020409
      py      :     0.034114
 39 H s       :     0.815972  s :     0.815972
      pz      :     0.026938  p :     0.060297
      px      :     0.018583
      py      :     0.014776
 40 H s       :     0.819106  s :     0.819106
      pz      :     0.023882  p :     0.062760
      px      :     0.013591
      py      :     0.025287
 41 H s       :     0.811723  s :     0.811723
      pz      :     0.022851  p :     0.059306
      px      :     0.018650
      py      :     0.017805
 42 H s       :     0.813969  s :     0.813969
      pz      :     0.024139  p :     0.056856
      px      :     0.019664
      py      :     0.013053
 43 H s       :     0.811739  s :     0.811739
      pz      :     0.018038  p :     0.058540
      px      :     0.012015
      py      :     0.028486
 44 H s       :     0.812734  s :     0.812734
      pz      :     0.035778  p :     0.063655
      px      :     0.013111
      py      :     0.014766
 45 C s       :     2.795397  s :     2.795397
      pz      :     1.003785  p :     3.008425
      px      :     1.013674
      py      :     0.990966
      dz2     :     0.080472  d :     0.392222
      dxz     :     0.052510
      dyz     :     0.102248
      dx2y2   :     0.097990
      dxy     :     0.059002
      f0      :     0.005517  f :     0.041536
      f+1     :     0.006495
      f-1     :     0.006446
      f+2     :     0.004677
      f-2     :     0.007150
      f+3     :     0.007242
      f-3     :     0.004009
 46 C s       :     2.803871  s :     2.803871
      pz      :     0.991454  p :     3.011612
      px      :     1.021700
      py      :     0.998458
      dz2     :     0.085696  d :     0.374096
      dxz     :     0.075752
      dyz     :     0.067204
      dx2y2   :     0.060612
      dxy     :     0.084832
      f0      :     0.005525  f :     0.039250
      f+1     :     0.005932
      f-1     :     0.006368
      f+2     :     0.006505
      f-2     :     0.003418
      f+3     :     0.003804
      f-3     :     0.007698
 47 C s       :     2.811755  s :     2.811755
      pz      :     0.992111  p :     3.005653
      px      :     1.019037
      py      :     0.994505
      dz2     :     0.077139  d :     0.363264
      dxz     :     0.064596
      dyz     :     0.082658
      dx2y2   :     0.043483
      dxy     :     0.095388
      f0      :     0.006636  f :     0.036717
      f+1     :     0.004195
      f-1     :     0.005671
      f+2     :     0.005516
      f-2     :     0.005346
      f+3     :     0.003656
      f-3     :     0.005696
 48 C s       :     2.780211  s :     2.780211
      pz      :     1.001461  p :     3.007084
      px      :     1.018792
      py      :     0.986831
      dz2     :     0.112456  d :     0.412695
      dxz     :     0.034392
      dyz     :     0.080549
      dx2y2   :     0.106652
      dxy     :     0.078645
      f0      :     0.004857  f :     0.045337
      f+1     :     0.005131
      f-1     :     0.006568
      f+2     :     0.006790
      f-2     :     0.008143
      f+3     :     0.006059
      f-3     :     0.007789
 49 C s       :     2.765521  s :     2.765521
      pz      :     0.990975  p :     3.008512
      px      :     1.015202
      py      :     1.002336
      dz2     :     0.093674  d :     0.441372
      dxz     :     0.104095
      dyz     :     0.080653
      dx2y2   :     0.073487
      dxy     :     0.089463
      f0      :     0.006033  f :     0.048368
      f+1     :     0.006917
      f-1     :     0.009348
      f+2     :     0.008290
      f-2     :     0.005692
      f+3     :     0.007008
      f-3     :     0.005080
 50 H s       :     0.816155  s :     0.816155
      pz      :     0.024676  p :     0.060583
      px      :     0.015038
      py      :     0.020868
 51 H s       :     0.818014  s :     0.818014
      pz      :     0.013571  p :     0.065350
      px      :     0.038123
      py      :     0.013655
 52 H s       :     0.818352  s :     0.818352
      pz      :     0.016343  p :     0.073994
      px      :     0.034037
      py      :     0.023613
 53 H s       :     0.819178  s :     0.819178
      pz      :     0.028840  p :     0.059587
      px      :     0.018894
      py      :     0.011853
 54 H s       :     0.820013  s :     0.820013
      pz      :     0.019663  p :     0.074487
      px      :     0.027933
      py      :     0.026891
 55 H s       :     0.818365  s :     0.818365
      pz      :     0.013067  p :     0.056756
      px      :     0.027003
      py      :     0.016686
 56 H s       :     0.815379  s :     0.815379
      pz      :     0.036682  p :     0.065710
      px      :     0.015331
      py      :     0.013696
 57 H s       :     0.813077  s :     0.813077
      pz      :     0.014255  p :     0.065113
      px      :     0.035011
      py      :     0.015847
 58 H s       :     0.808199  s :     0.808199
      pz      :     0.026434  p :     0.065297
      px      :     0.023274
      py      :     0.015589
 59 H s       :     0.815421  s :     0.815421
      pz      :     0.014589  p :     0.067180
      px      :     0.021481
      py      :     0.031109
 60 C s       :     2.744377  s :     2.744377
      pz      :     1.000718  p :     3.007582
      px      :     0.997385
      py      :     1.009479
      dz2     :     0.082429  d :     0.444424
      dxz     :     0.076105
      dyz     :     0.100529
      dx2y2   :     0.084839
      dxy     :     0.100522
      f0      :     0.005232  f :     0.049611
      f+1     :     0.007710
      f-1     :     0.008168
      f+2     :     0.006889
      f-2     :     0.006731
      f+3     :     0.005588
      f-3     :     0.009293
 61 C s       :     2.764038  s :     2.764038
      pz      :     0.996700  p :     2.988837
      px      :     1.002518
      py      :     0.989619
      dz2     :     0.116970  d :     0.451689
      dxz     :     0.099115
      dyz     :     0.043065
      dx2y2   :     0.086194
      dxy     :     0.106346
      f0      :     0.005716  f :     0.052153
      f+1     :     0.009531
      f-1     :     0.005001
      f+2     :     0.006228
      f-2     :     0.010392
      f+3     :     0.009934
      f-3     :     0.005352
 62 C s       :     2.761463  s :     2.761463
      pz      :     1.006298  p :     2.998469
      px      :     0.998502
      py      :     0.993668
      dz2     :     0.083768  d :     0.445118
      dxz     :     0.100534
      dyz     :     0.094496
      dx2y2   :     0.090312
      dxy     :     0.076008
      f0      :     0.010160  f :     0.050361
      f+1     :     0.006686
      f-1     :     0.004534
      f+2     :     0.007386
      f-2     :     0.009156
      f+3     :     0.005658
      f-3     :     0.006781
 63 C s       :     2.771242  s :     2.771242
      pz      :     1.001922  p :     2.990526
      px      :     0.993869
      py      :     0.994735
      dz2     :     0.096258  d :     0.424823
      dxz     :     0.065651
      dyz     :     0.079728
      dx2y2   :     0.070373
      dxy     :     0.112813
      f0      :     0.004442  f :     0.047651
      f+1     :     0.006532
      f-1     :     0.007831
      f+2     :     0.008412
      f-2     :     0.006538
      f+3     :     0.007854
      f-3     :     0.006043
 64 C s       :     2.762443  s :     2.762443
      pz      :     0.999661  p :     3.002458
      px      :     0.997952
      py      :     1.004845
      dz2     :     0.071120  d :     0.417528
      dxz     :     0.106041
      dyz     :     0.068125
      dx2y2   :     0.104489
      dxy     :     0.067753
      f0      :     0.006616  f :     0.047521
      f+1     :     0.007016
      f-1     :     0.006248
      f+2     :     0.007130
      f-2     :     0.006201
      f+3     :     0.007220
      f-3     :     0.007089
 65 H s       :     0.814003  s :     0.814003
      pz      :     0.018824  p :     0.075024
      px      :     0.033488
      py      :     0.022712
 66 H s       :     0.812783  s :     0.812783
      pz      :     0.030932  p :     0.074994
      px      :     0.019279
      py      :     0.024784
 67 H s       :     0.806208  s :     0.806208
      pz      :     0.034040  p :     0.063021
      px      :     0.015322
      py      :     0.013659
 68 H s       :     0.811662  s :     0.811662
      pz      :     0.010319  p :     0.053199
      px      :     0.016309
      py      :     0.026571
 69 H s       :     0.812118  s :     0.812118
      pz      :     0.018711  p :     0.064373
      px      :     0.028319
      py      :     0.017343
 70 H s       :     0.811478  s :     0.811478
      pz      :     0.016658  p :     0.062482
      px      :     0.014642
      py      :     0.031183
 71 H s       :     0.810059  s :     0.810059
      pz      :     0.012075  p :     0.059586
      px      :     0.023674
      py      :     0.023837
 72 H s       :     0.812006  s :     0.812006
      pz      :     0.033561  p :     0.067926
      px      :     0.015739
      py      :     0.018626
 73 H s       :     0.813887  s :     0.813887
      pz      :     0.018745  p :     0.071276
      px      :     0.016935
      py      :     0.035596
 74 H s       :     0.813393  s :     0.813393
      pz      :     0.024816  p :     0.063987
      px      :     0.025538
      py      :     0.013633
 75 C s       :     2.779518  s :     2.779518
      pz      :     1.001181  p :     3.000950
      px      :     1.000175
      py      :     0.999594
      dz2     :     0.059862  d :     0.418512
      dxz     :     0.094480
      dyz     :     0.100497
      dx2y2   :     0.100659
      dxy     :     0.063014
      f0      :     0.006592  f :     0.047756
      f+1     :     0.002207
      f-1     :     0.012296
      f+2     :     0.006876
      f-2     :     0.006228
      f+3     :     0.010128
      f-3     :     0.003430
 76 C s       :     2.782415  s :     2.782415
      pz      :     0.983643  p :     3.001885
      px      :     1.018566
      py      :     0.999676
      dz2     :     0.111987  d :     0.416979
      dxz     :     0.059693
      dyz     :     0.097622
      dx2y2   :     0.042232
      dxy     :     0.105446
      f0      :     0.006180  f :     0.044636
      f+1     :     0.006699
      f-1     :     0.009942
      f+2     :     0.006176
      f-2     :     0.006422
      f+3     :     0.002804
      f-3     :     0.006413
 77 C s       :     2.785574  s :     2.785574
      pz      :     0.984241  p :     3.002822
      px      :     1.021332
      py      :     0.997248
      dz2     :     0.077239  d :     0.392198
      dxz     :     0.080884
      dyz     :     0.087823
      dx2y2   :     0.075394
      dxy     :     0.070858
      f0      :     0.008983  f :     0.042763
      f+1     :     0.004220
      f-1     :     0.006906
      f+2     :     0.005827
      f-2     :     0.005144
      f+3     :     0.006574
      f-3     :     0.005109
 78 C s       :     2.764471  s :     2.764471
      pz      :     0.991844  p :     3.004464
      px      :     1.020316
      py      :     0.992305
      dz2     :     0.078798  d :     0.440222
      dxz     :     0.095831
      dyz     :     0.116605
      dx2y2   :     0.068324
      dxy     :     0.080663
      f0      :     0.010471  f :     0.047862
      f+1     :     0.004413
      f-1     :     0.007603
      f+2     :     0.006778
      f-2     :     0.007770
      f+3     :     0.005647
      f-3     :     0.005181
 79 C s       :     2.762588  s :     2.762588
      pz      :     0.996859  p :     3.001475
      px      :     1.016333
      py      :     0.988283
      dz2     :     0.111542  d :     0.433879
      dxz     :     0.075108
      dyz     :     0.106285
      dx2y2   :     0.039163
      dxy     :     0.101781
      f0      :     0.006975  f :     0.048201
      f+1     :     0.008750
      f-1     :     0.009919
      f+2     :     0.007472
      f-2     :     0.006797
      f+3     :     0.002382
      f-3     :     0.005906
 80 H s       :     0.810202  s :     0.810202
      pz      :     0.022963  p :     0.062086
      px      :     0.025607
      py      :     0.013516
 81 H s       :     0.805696  s :     0.805696
      pz      :     0.015072  p :     0.062225
      px      :     0.033324
      py      :     0.013829
 82 H s       :     0.817736  s :     0.817736
      pz      :     0.014930  p :     0.067641
      px      :     0.032044
      py      :     0.020666
 83 H s       :     0.818893  s :     0.818893
      pz      :     0.014488  p :     0.061436
      px      :     0.025430
      py      :     0.021518
 84 H s       :     0.812675  s :     0.812675
      pz      :     0.021124  p :     0.064222
      px      :     0.026128
      py      :     0.016970
 85 H s       :     0.815687  s :     0.815687
      pz      :     0.016767  p :     0.065278
      px      :     0.033648
      py      :     0.014863
 86 H s       :     0.811479  s :     0.811479
      pz      :     0.017456  p :     0.059848
      px      :     0.028191
      py      :     0.014201
 87 H s       :     0.813584  s :     0.813584
      pz      :     0.022197  p :     0.070460
      px      :     0.026771
      py      :     0.021492
 88 H s       :     0.812076  s :     0.812076
      pz      :     0.014425  p :     0.065419
      px      :     0.031238
      py      :     0.019757
 89 H s       :     0.813168  s :     0.813168
      pz      :     0.016643  p :     0.068719
      px      :     0.028126
      py      :     0.023950


                      *****************************
                      * 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      6.1269     6.0000    -0.1269     4.0276     3.7143     0.3132
  1 C      6.1980     6.0000    -0.1980     4.0185     3.6962     0.3223
  2 C      6.1600     6.0000    -0.1600     4.0116     3.6869     0.3247
  3 C      6.0830     6.0000    -0.0830     4.0058     3.6833     0.3225
  4 C      6.1595     6.0000    -0.1595     4.0076     3.6946     0.3130
  5 H      0.9086     1.0000     0.0914     0.9861     0.9364     0.0497
  6 H      0.9416     1.0000     0.0584     1.0031     0.9516     0.0516
  7 H      0.8986     1.0000     0.1014     0.9818     0.9339     0.0479
  8 H      0.9217     1.0000     0.0783     0.9873     0.9347     0.0526
  9 H      0.9060     1.0000     0.0940     1.0066     0.9604     0.0462
 10 H      0.9489     1.0000     0.0511     0.9975     0.9408     0.0567
 11 H      0.9442     1.0000     0.0558     0.9999     0.9470     0.0529
 12 H      0.9674     1.0000     0.0326     1.0274     0.9729     0.0544
 13 H      0.9255     1.0000     0.0745     0.9924     0.9413     0.0511
 14 H      0.9209     1.0000     0.0791     0.9815     0.9314     0.0501
 15 C      6.1037     6.0000    -0.1037     3.9935     3.6763     0.3172
 16 C      6.1918     6.0000    -0.1918     3.9962     3.6723     0.3239
 17 C      6.1649     6.0000    -0.1649     4.0074     3.6881     0.3194
 18 C      6.1476     6.0000    -0.1476     3.9974     3.6828     0.3146
 19 C      6.2121     6.0000    -0.2121     4.0382     3.7165     0.3217
 20 H      0.9093     1.0000     0.0907     0.9871     0.9387     0.0484
 21 H      0.9357     1.0000     0.0643     1.0026     0.9488     0.0538
 22 H      0.9176     1.0000     0.0824     0.9932     0.9393     0.0539
 23 H      0.9146     1.0000     0.0854     0.9828     0.9294     0.0533
 24 H      0.9208     1.0000     0.0792     0.9884     0.9356     0.0528
 25 H      0.9434     1.0000     0.0566     0.9972     0.9446     0.0526
 26 H      0.9202     1.0000     0.0798     0.9855     0.9318     0.0537
 27 H      0.9063     1.0000     0.0937     0.9798     0.9297     0.0501
 28 H      0.9080     1.0000     0.0920     0.9776     0.9218     0.0558
 29 H      0.9099     1.0000     0.0901     0.9886     0.9392     0.0495
 30 C      6.2099     6.0000    -0.2099     3.9930     3.6652     0.3278
 31 C      6.1176     6.0000    -0.1176     3.9740     3.6598     0.3142
 32 C      6.1983     6.0000    -0.1983     4.0227     3.6953     0.3274
 33 C      6.1885     6.0000    -0.1885     4.0204     3.6978     0.3226
 34 C      6.1651     6.0000    -0.1651     4.0193     3.7000     0.3194
 35 H      0.9114     1.0000     0.0886     0.9901     0.9391     0.0510
 36 H      0.9083     1.0000     0.0917     0.9807     0.9245     0.0562
 37 H      0.9328     1.0000     0.0672     0.9990     0.9480     0.0510
 38 H      0.9009     1.0000     0.0991     0.9836     0.9341     0.0495
 39 H      0.9019     1.0000     0.0981     0.9805     0.9280     0.0525
 40 H      0.9224     1.0000     0.0776     0.9811     0.9274     0.0537
 41 H      0.9128     1.0000     0.0872     0.9835     0.9295     0.0540
 42 H      0.9085     1.0000     0.0915     0.9830     0.9286     0.0544
 43 H      0.9162     1.0000     0.0838     0.9833     0.9293     0.0540
 44 H      0.9047     1.0000     0.0953     0.9836     0.9323     0.0513
 45 C      6.2054     6.0000    -0.2054     4.0040     3.6713     0.3328
 46 C      6.1787     6.0000    -0.1787     3.9805     3.6485     0.3320
 47 C      6.1956     6.0000    -0.1956     4.0135     3.6759     0.3376
 48 C      6.1842     6.0000    -0.1842     4.0005     3.6761     0.3244
 49 C      6.1407     6.0000    -0.1407     3.9474     3.6285     0.3189
 50 H      0.9084     1.0000     0.0916     0.9851     0.9320     0.0531
 51 H      0.8967     1.0000     0.1033     0.9786     0.9278     0.0508
 52 H      0.9202     1.0000     0.0798     0.9898     0.9394     0.0504
 53 H      0.8936     1.0000     0.1064     0.9778     0.9253     0.0525
 54 H      0.9001     1.0000     0.0999     0.9845     0.9348     0.0497
 55 H      0.9054     1.0000     0.0946     0.9848     0.9296     0.0552
 56 H      0.9101     1.0000     0.0899     0.9848     0.9330     0.0518
 57 H      0.9098     1.0000     0.0902     0.9815     0.9302     0.0512
 58 H      0.9388     1.0000     0.0612     0.9913     0.9354     0.0558
 59 H      0.9060     1.0000     0.0940     0.9798     0.9298     0.0500
 60 C      6.1506     6.0000    -0.1506     3.9860     3.6706     0.3154
 61 C      6.1710     6.0000    -0.1710     4.0026     3.6768     0.3258
 62 C      6.1449     6.0000    -0.1449     4.0060     3.6885     0.3175
 63 C      6.1558     6.0000    -0.1558     4.0139     3.6966     0.3173
 64 C      6.1825     6.0000    -0.1825     4.0292     3.7146     0.3146
 65 H      0.9055     1.0000     0.0945     0.9794     0.9323     0.0471
 66 H      0.9264     1.0000     0.0736     0.9785     0.9271     0.0514
 67 H      0.9185     1.0000     0.0815     0.9901     0.9367     0.0533
 68 H      0.9184     1.0000     0.0816     0.9810     0.9247     0.0564
 69 H      0.9515     1.0000     0.0485     0.9956     0.9391     0.0565
 70 H      0.9068     1.0000     0.0932     0.9847     0.9331     0.0516
 71 H      0.9206     1.0000     0.0794     0.9865     0.9330     0.0535
 72 H      0.9114     1.0000     0.0886     0.9863     0.9361     0.0502
 73 H      0.9130     1.0000     0.0870     0.9847     0.9357     0.0490
 74 H      0.9129     1.0000     0.0871     0.9884     0.9372     0.0512
 75 C      6.1446     6.0000    -0.1446     3.9833     3.6601     0.3231
 76 C      6.1672     6.0000    -0.1672     3.9958     3.6677     0.3281
 77 C      6.1502     6.0000    -0.1502     4.0112     3.6889     0.3223
 78 C      6.2050     6.0000    -0.2050     4.0109     3.6907     0.3201
 79 C      6.1583     6.0000    -0.1583     4.0095     3.6953     0.3141
 80 H      0.9010     1.0000     0.0990     0.9818     0.9294     0.0524
 81 H      0.9362     1.0000     0.0638     0.9983     0.9438     0.0545
 82 H      0.9457     1.0000     0.0543     0.9939     0.9382     0.0557
 83 H      0.9233     1.0000     0.0767     0.9906     0.9364     0.0542
 84 H      0.9082     1.0000     0.0918     0.9862     0.9348     0.0514
 85 H      0.9039     1.0000     0.0961     0.9850     0.9344     0.0505
 86 H      0.9224     1.0000     0.0776     0.9811     0.9255     0.0556
 87 H      0.9056     1.0000     0.0944     0.9849     0.9348     0.0501
 88 H      0.9124     1.0000     0.0876     0.9816     0.9307     0.0509
 89 H      0.9163     1.0000     0.0837     0.9877     0.9372     0.0505

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9192 B(  0-C ,  4-C ) :   0.9074 B(  0-C ,  5-H ) :   0.9495 
B(  0-C ,  6-H ) :   0.9711 B(  1-C ,  2-C ) :   0.8988 B(  1-C ,  7-H ) :   0.9499 
B(  1-C ,  8-H ) :   0.9528 B(  2-C ,  3-C ) :   0.8951 B(  2-C ,  9-H ) :   0.9671 
B(  2-C , 10-H ) :   0.9446 B(  3-C ,  4-C ) :   0.8949 B(  3-C , 11-H ) :   0.9547 
B(  3-C , 12-H ) :   0.9754 B(  4-C , 13-H ) :   0.9528 B(  4-C , 14-H ) :   0.9600 
B( 15-C , 16-C ) :   0.8860 B( 15-C , 19-C ) :   0.9163 B( 15-C , 20-H ) :   0.9522 
B( 15-C , 21-H ) :   0.9632 B( 16-C , 17-C ) :   0.9091 B( 16-C , 22-H ) :   0.9496 
B( 16-C , 23-H ) :   0.9505 B( 17-C , 18-C ) :   0.9029 B( 17-C , 24-H ) :   0.9558 
B( 17-C , 25-H ) :   0.9498 B( 18-C , 19-C ) :   0.9218 B( 18-C , 26-H ) :   0.9501 
B( 18-C , 27-H ) :   0.9535 B( 19-C , 28-H ) :   0.9436 B( 19-C , 29-H ) :   0.9552 
B( 30-C , 31-C ) :   0.8940 B( 30-C , 34-C ) :   0.9039 B( 30-C , 35-H ) :   0.9543 
B( 30-C , 36-H ) :   0.9442 B( 31-C , 32-C ) :   0.9117 B( 31-C , 37-H ) :   0.9504 
B( 31-C , 38-H ) :   0.9431 B( 32-C , 33-C ) :   0.9130 B( 32-C , 39-H ) :   0.9444 
B( 32-C , 40-H ) :   0.9554 B( 33-C , 34-C ) :   0.9254 B( 33-C , 41-H ) :   0.9489 
B( 33-C , 42-H ) :   0.9454 B( 34-C , 43-H ) :   0.9528 B( 34-C , 44-H ) :   0.9480 
B( 45-C , 46-C ) :   0.8995 B( 45-C , 49-C ) :   0.8911 B( 45-C , 50-H ) :   0.9434 
B( 45-C , 51-H ) :   0.9503 B( 46-C , 47-C ) :   0.9002 B( 46-C , 52-H ) :   0.9591 
B( 46-C , 53-H ) :   0.9362 B( 47-C , 48-C ) :   0.9106 B( 47-C , 54-H ) :   0.9525 
B( 47-C , 55-H ) :   0.9410 B( 48-C , 49-C ) :   0.8899 B( 48-C , 56-H ) :   0.9490 
B( 48-C , 57-H ) :   0.9490 B( 49-C , 58-H ) :   0.9567 B( 49-C , 59-H ) :   0.9513 
B( 60-C , 61-C ) :   0.8934 B( 60-C , 64-C ) :   0.9089 B( 60-C , 65-H ) :   0.9560 
B( 60-C , 66-H ) :   0.9577 B( 61-C , 62-C ) :   0.9103 B( 61-C , 67-H ) :   0.9513 
B( 61-C , 68-H ) :   0.9420 B( 62-C , 63-C ) :   0.9086 B( 62-C , 69-H ) :   0.9560 
B( 62-C , 70-H ) :   0.9424 B( 63-C , 64-C ) :   0.9237 B( 63-C , 71-H ) :   0.9483 
B( 63-C , 72-H ) :   0.9497 B( 64-C , 73-H ) :   0.9539 B( 64-C , 74-H ) :   0.9498 
B( 75-C , 76-C ) :   0.8961 B( 75-C , 79-C ) :   0.9102 B( 75-C , 80-H ) :   0.9362 
B( 75-C , 81-H ) :   0.9567 B( 76-C , 77-C ) :   0.8992 B( 76-C , 82-H ) :   0.9613 
B( 76-C , 83-H ) :   0.9478 B( 77-C , 78-C ) :   0.9150 B( 77-C , 84-H ) :   0.9494 
B( 77-C , 85-H ) :   0.9473 B( 78-C , 79-C ) :   0.9029 B( 78-C , 86-H ) :   0.9542 
B( 78-C , 87-H ) :   0.9546 B( 79-C , 88-H ) :   0.9568 B( 79-C , 89-H ) :   0.9560 



                *******************************************
                * 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 :   -0.182377
   1 C :   -0.238986
   2 C :   -0.215058
   3 C :   -0.157649
   4 C :   -0.208511
   5 H :    0.114567
   6 H :    0.088560
   7 H :    0.124784
   8 H :    0.105510
   9 H :    0.122537
  10 H :    0.074334
  11 H :    0.081362
  12 H :    0.065699
  13 H :    0.105103
  14 H :    0.104113
  15 C :   -0.169608
  16 C :   -0.243263
  17 C :   -0.223114
  18 C :   -0.198418
  19 C :   -0.252909
  20 H :    0.113535
  21 H :    0.095743
  22 H :    0.112836
  23 H :    0.110805
  24 H :    0.108993
  25 H :    0.084826
  26 H :    0.106950
  27 H :    0.117442
  28 H :    0.115111
  29 H :    0.114541
  30 C :   -0.254213
  31 C :   -0.182328
  32 C :   -0.243152
  33 C :   -0.228694
  34 C :   -0.213444
  35 H :    0.113942
  36 H :    0.114181
  37 H :    0.096442
  38 H :    0.125477
  39 H :    0.119510
  40 H :    0.102439
  41 H :    0.109789
  42 H :    0.114586
  43 H :    0.108010
  44 H :    0.118301
  45 C :   -0.250004
  46 C :   -0.229036
  47 C :   -0.238914
  48 C :   -0.227850
  49 C :   -0.195501
  50 H :    0.112986
  51 H :    0.127743
  52 H :    0.107275
  53 H :    0.125016
  54 H :    0.120984
  55 H :    0.116786
  56 H :    0.114059
  57 H :    0.112365
  58 H :    0.094586
  59 H :    0.117059
  60 C :   -0.211111
  61 C :   -0.220698
  62 C :   -0.197140
  63 C :   -0.200163
  64 C :   -0.228789
  65 H :    0.116767
  66 H :    0.103224
  67 H :    0.113949
  68 H :    0.103261
  69 H :    0.076646
  70 H :    0.116339
  71 H :    0.104416
  72 H :    0.110947
  73 H :    0.113074
  74 H :    0.112282
  75 C :   -0.193665
  76 C :   -0.224048
  77 C :   -0.200948
  78 C :   -0.252553
  79 C :   -0.213388
  80 H :    0.119904
  81 H :    0.092133
  82 H :    0.088018
  83 H :    0.103636
  84 H :    0.115921
  85 H :    0.117521
  86 H :    0.105178
  87 H :    0.120351
  88 H :    0.113102
  89 H :    0.109974
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.246306
   1 C :   -0.244002
   2 C :   -0.234614
   3 C :   -0.275919
   4 C :   -0.283400
   5 H :    0.130352
   6 H :    0.119739
   7 H :    0.118462
   8 H :    0.131488
   9 H :    0.107070
  10 H :    0.131472
  11 H :    0.131692
  12 H :    0.136791
  13 H :    0.136702
  14 H :    0.135703
  15 C :   -0.239117
  16 C :   -0.280713
  17 C :   -0.282653
  18 C :   -0.273370
  19 C :   -0.264663
  20 H :    0.122211
  21 H :    0.129301
  22 H :    0.139113
  23 H :    0.141687
  24 H :    0.136521
  25 H :    0.138009
  26 H :    0.143803
  27 H :    0.130017
  28 H :    0.143868
  29 H :    0.125844
  30 C :   -0.270367
  31 C :   -0.271885
  32 C :   -0.269900
  33 C :   -0.272020
  34 C :   -0.274176
  35 H :    0.127761
  36 H :    0.144316
  37 H :    0.137161
  38 H :    0.130445
  39 H :    0.134568
  40 H :    0.127812
  41 H :    0.139531
  42 H :    0.140459
  43 H :    0.140498
  44 H :    0.133410
  45 C :   -0.257218
  46 C :   -0.247900
  47 C :   -0.236469
  48 C :   -0.265064
  49 C :   -0.283544
  50 H :    0.134042
  51 H :    0.125600
  52 H :    0.116162
  53 H :    0.131405
  54 H :    0.113101
  55 H :    0.136764
  56 H :    0.127963
  57 H :    0.131185
  58 H :    0.136770
  59 H :    0.126830
  60 C :   -0.265131
  61 C :   -0.277394
  62 C :   -0.275271
  63 C :   -0.253412
  64 C :   -0.248728
  65 H :    0.119223
  66 H :    0.121096
  67 H :    0.140337
  68 H :    0.148205
  69 H :    0.132774
  70 H :    0.136272
  71 H :    0.141487
  72 H :    0.129153
  73 H :    0.123562
  74 H :    0.133068
  75 C :   -0.266026
  76 C :   -0.265516
  77 C :   -0.242622
  78 C :   -0.276927
  79 C :   -0.265837
  80 H :    0.137481
  81 H :    0.141935
  82 H :    0.123341
  83 H :    0.130342
  84 H :    0.132785
  85 H :    0.128430
  86 H :    0.140317
  87 H :    0.125124
  88 H :    0.131890
  89 H :    0.127711

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.756913  s :     2.756913
      pz      :     1.017173  p :     3.024449
      px      :     0.994383
      py      :     1.012893
      dz2     :     0.081277  d :     0.416591
      dxz     :     0.083548
      dyz     :     0.074464
      dx2y2   :     0.087474
      dxy     :     0.089828
      f0      :     0.004168  f :     0.048352
      f+1     :     0.008021
      f-1     :     0.007239
      f+2     :     0.007044
      f-2     :     0.007682
      f+3     :     0.008978
      f-3     :     0.005221
  1 C s       :     2.770158  s :     2.770158
      pz      :     1.003263  p :     3.029312
      px      :     1.012161
      py      :     1.013889
      dz2     :     0.075091  d :     0.399106
      dxz     :     0.101781
      dyz     :     0.078081
      dx2y2   :     0.097644
      dxy     :     0.046510
      f0      :     0.008851  f :     0.045426
      f+1     :     0.006665
      f-1     :     0.004511
      f+2     :     0.006866
      f-2     :     0.007583
      f+3     :     0.004907
      f-3     :     0.006042
  2 C s       :     2.771693  s :     2.771693
      pz      :     1.001498  p :     3.035430
      px      :     1.004129
      py      :     1.029804
      dz2     :     0.090902  d :     0.384245
      dxz     :     0.062141
      dyz     :     0.071633
      dx2y2   :     0.064165
      dxy     :     0.095404
      f0      :     0.005001  f :     0.043246
      f+1     :     0.005836
      f-1     :     0.007207
      f+2     :     0.007296
      f-2     :     0.005611
      f+3     :     0.006938
      f-3     :     0.005356
  3 C s       :     2.754557  s :     2.754557
      pz      :     1.021758  p :     3.021750
      px      :     0.983101
      py      :     1.016892
      dz2     :     0.106307  d :     0.447445
      dxz     :     0.116132
      dyz     :     0.054080
      dx2y2   :     0.104453
      dxy     :     0.066473
      f0      :     0.007441  f :     0.052166
      f+1     :     0.009171
      f-1     :     0.007791
      f+2     :     0.006922
      f-2     :     0.008000
      f+3     :     0.004918
      f-3     :     0.007924
  4 C s       :     2.741221  s :     2.741221
      pz      :     1.008888  p :     3.020336
      px      :     1.006936
      py      :     1.004511
      dz2     :     0.094935  d :     0.464753
      dxz     :     0.099416
      dyz     :     0.108162
      dx2y2   :     0.063079
      dxy     :     0.099160
      f0      :     0.011702  f :     0.057090
      f+1     :     0.009240
      f-1     :     0.006166
      f+2     :     0.009453
      f-2     :     0.007702
      f+3     :     0.005962
      f-3     :     0.006865
  5 H s       :     0.801923  s :     0.801923
      pz      :     0.016740  p :     0.067725
      px      :     0.018830
      py      :     0.032155
  6 H s       :     0.801462  s :     0.801462
      pz      :     0.033436  p :     0.078799
      px      :     0.020002
      py      :     0.025361
  7 H s       :     0.806207  s :     0.806207
      pz      :     0.024155  p :     0.075331
      px      :     0.032965
      py      :     0.018212
  8 H s       :     0.801937  s :     0.801937
      pz      :     0.018310  p :     0.066576
      px      :     0.015063
      py      :     0.033202
  9 H s       :     0.807346  s :     0.807346
      pz      :     0.021975  p :     0.085585
      px      :     0.031387
      py      :     0.032223
 10 H s       :     0.804180  s :     0.804180
      pz      :     0.031396  p :     0.064348
      px      :     0.013966
      py      :     0.018986
 11 H s       :     0.799674  s :     0.799674
      pz      :     0.016671  p :     0.068635
      px      :     0.015401
      py      :     0.036563
 12 H s       :     0.793111  s :     0.793111
      pz      :     0.029426  p :     0.070098
      px      :     0.023222
      py      :     0.017450
 13 H s       :     0.797753  s :     0.797753
      pz      :     0.022964  p :     0.065544
      px      :     0.017037
      py      :     0.025544
 14 H s       :     0.792060  s :     0.792060
      pz      :     0.021140  p :     0.072236
      px      :     0.027358
      py      :     0.023738
 15 C s       :     2.774459  s :     2.774459
      pz      :     1.008096  p :     3.020661
      px      :     0.988441
      py      :     1.024125
      dz2     :     0.090110  d :     0.398469
      dxz     :     0.080218
      dyz     :     0.052986
      dx2y2   :     0.092688
      dxy     :     0.082468
      f0      :     0.003515  f :     0.045528
      f+1     :     0.007667
      f-1     :     0.007009
      f+2     :     0.006787
      f-2     :     0.007272
      f+3     :     0.007264
      f-3     :     0.006014
 16 C s       :     2.762468  s :     2.762468
      pz      :     1.017087  p :     3.021874
      px      :     0.995851
      py      :     1.008936
      dz2     :     0.092062  d :     0.444354
      dxz     :     0.098147
      dyz     :     0.092628
      dx2y2   :     0.055804
      dxy     :     0.105711
      f0      :     0.010421  f :     0.052017
      f+1     :     0.009114
      f-1     :     0.004993
      f+2     :     0.008956
      f-2     :     0.006498
      f+3     :     0.006047
      f-3     :     0.005989
 17 C s       :     2.753590  s :     2.753590
      pz      :     1.013045  p :     3.024627
      px      :     1.003322
      py      :     1.008260
      dz2     :     0.113587  d :     0.451579
      dxz     :     0.109843
      dyz     :     0.054354
      dx2y2   :     0.106867
      dxy     :     0.066928
      f0      :     0.007917  f :     0.052856
      f+1     :     0.008525
      f-1     :     0.008197
      f+2     :     0.005900
      f-2     :     0.008128
      f+3     :     0.006087
      f-3     :     0.008102
 18 C s       :     2.760213  s :     2.760213
      pz      :     1.012052  p :     3.015686
      px      :     0.987818
      py      :     1.015816
      dz2     :     0.095467  d :     0.446139
      dxz     :     0.088235
      dyz     :     0.095407
      dx2y2   :     0.067600
      dxy     :     0.099429
      f0      :     0.008422  f :     0.051333
      f+1     :     0.008227
      f-1     :     0.007259
      f+2     :     0.008546
      f-2     :     0.005468
      f+3     :     0.008735
      f-3     :     0.004676
 19 C s       :     2.775961  s :     2.775961
      pz      :     1.008502  p :     3.018282
      px      :     0.984670
      py      :     1.025110
      dz2     :     0.090869  d :     0.421904
      dxz     :     0.115990
      dyz     :     0.073081
      dx2y2   :     0.062129
      dxy     :     0.079835
      f0      :     0.009331  f :     0.048515
      f+1     :     0.008791
      f-1     :     0.005178
      f+2     :     0.006972
      f-2     :     0.008374
      f+3     :     0.005256
      f-3     :     0.004614
 20 H s       :     0.804414  s :     0.804414
      pz      :     0.017270  p :     0.073375
      px      :     0.019280
      py      :     0.036825
 21 H s       :     0.802674  s :     0.802674
      pz      :     0.032682  p :     0.068025
      px      :     0.015215
      py      :     0.020128
 22 H s       :     0.798559  s :     0.798559
      pz      :     0.019447  p :     0.062328
      px      :     0.017576
      py      :     0.025305
 23 H s       :     0.795687  s :     0.795687
      pz      :     0.015528  p :     0.062626
      px      :     0.024916
      py      :     0.022182
 24 H s       :     0.798956  s :     0.798956
      pz      :     0.014053  p :     0.064523
      px      :     0.014966
      py      :     0.035504
 25 H s       :     0.793911  s :     0.793911
      pz      :     0.031416  p :     0.068081
      px      :     0.019964
      py      :     0.016701
 26 H s       :     0.794145  s :     0.794145
      pz      :     0.014009  p :     0.062052
      px      :     0.023021
      py      :     0.025022
 27 H s       :     0.801574  s :     0.801574
      pz      :     0.029224  p :     0.068409
      px      :     0.015608
      py      :     0.023577
 28 H s       :     0.802090  s :     0.802090
      pz      :     0.017938  p :     0.054042
      px      :     0.020109
      py      :     0.015995
 29 H s       :     0.803413  s :     0.803413
      pz      :     0.016559  p :     0.070743
      px      :     0.018889
      py      :     0.035295
 30 C s       :     2.781708  s :     2.781708
      pz      :     1.017884  p :     3.017026
      px      :     1.001196
      py      :     0.997946
      dz2     :     0.069348  d :     0.424340
      dxz     :     0.087417
      dyz     :     0.084238
      dx2y2   :     0.071237
      dxy     :     0.112099
      f0      :     0.005058  f :     0.047293
      f+1     :     0.005961
      f-1     :     0.008056
      f+2     :     0.004793
      f-2     :     0.007168
      f+3     :     0.009156
      f-3     :     0.007102
 31 C s       :     2.762730  s :     2.762730
      pz      :     1.020984  p :     3.036412
      px      :     1.013056
      py      :     1.002372
      dz2     :     0.100496  d :     0.423625
      dxz     :     0.064927
      dyz     :     0.062634
      dx2y2   :     0.090935
      dxy     :     0.104634
      f0      :     0.004406  f :     0.049118
      f+1     :     0.004909
      f-1     :     0.007804
      f+2     :     0.010047
      f-2     :     0.005593
      f+3     :     0.008892
      f-3     :     0.007465
 32 C s       :     2.781561  s :     2.781561
      pz      :     1.018858  p :     3.014815
      px      :     1.001535
      py      :     0.994421
      dz2     :     0.046665  d :     0.426988
      dxz     :     0.089152
      dyz     :     0.101508
      dx2y2   :     0.097903
      dxy     :     0.091760
      f0      :     0.003611  f :     0.046536
      f+1     :     0.007100
      f-1     :     0.005674
      f+2     :     0.007284
      f-2     :     0.004797
      f+3     :     0.007009
      f-3     :     0.011060
 33 C s       :     2.785860  s :     2.785860
      pz      :     1.014663  p :     3.016594
      px      :     0.999121
      py      :     1.002810
      dz2     :     0.043360  d :     0.422699
      dxz     :     0.104302
      dyz     :     0.080544
      dx2y2   :     0.094055
      dxy     :     0.100440
      f0      :     0.003581  f :     0.046867
      f+1     :     0.005457
      f-1     :     0.007628
      f+2     :     0.004248
      f-2     :     0.007132
      f+3     :     0.010014
      f-3     :     0.008807
 34 C s       :     2.775781  s :     2.775781
      pz      :     1.017377  p :     3.022492
      px      :     1.007719
      py      :     0.997396
      dz2     :     0.079992  d :     0.427324
      dxz     :     0.072074
      dyz     :     0.070220
      dx2y2   :     0.112824
      dxy     :     0.092214
      f0      :     0.006175  f :     0.048579
      f+1     :     0.004721
      f-1     :     0.002888
      f+2     :     0.008220
      f-2     :     0.008458
      f+3     :     0.010114
      f-3     :     0.008002
 35 H s       :     0.801171  s :     0.801171
      pz      :     0.031553  p :     0.071068
      px      :     0.019928
      py      :     0.019587
 36 H s       :     0.802853  s :     0.802853
      pz      :     0.014795  p :     0.052831
      px      :     0.018460
      py      :     0.019576
 37 H s       :     0.794306  s :     0.794306
      pz      :     0.033712  p :     0.068532
      px      :     0.016163
      py      :     0.018657
 38 H s       :     0.798789  s :     0.798789
      pz      :     0.015640  p :     0.070766
      px      :     0.021061
      py      :     0.034065
 39 H s       :     0.803850  s :     0.803850
      pz      :     0.027161  p :     0.061582
      px      :     0.019080
      py      :     0.015341
 40 H s       :     0.808127  s :     0.808127
      pz      :     0.024282  p :     0.064061
      px      :     0.014209
      py      :     0.025570
 41 H s       :     0.799997  s :     0.799997
      pz      :     0.023121  p :     0.060472
      px      :     0.019103
      py      :     0.018249
 42 H s       :     0.801564  s :     0.801564
      pz      :     0.024392  p :     0.057977
      px      :     0.020041
      py      :     0.013543
 43 H s       :     0.799742  s :     0.799742
      pz      :     0.018450  p :     0.059760
      px      :     0.012653
      py      :     0.028657
 44 H s       :     0.801711  s :     0.801711
      pz      :     0.035728  p :     0.064879
      px      :     0.013796
      py      :     0.015355
 45 C s       :     2.801861  s :     2.801861
      pz      :     1.012033  p :     3.032272
      px      :     1.024872
      py      :     0.995367
      dz2     :     0.078552  d :     0.381820
      dxz     :     0.050877
      dyz     :     0.099531
      dx2y2   :     0.094327
      dxy     :     0.058533
      f0      :     0.005587  f :     0.041265
      f+1     :     0.006386
      f-1     :     0.006365
      f+2     :     0.004717
      f-2     :     0.007068
      f+3     :     0.007093
      f-3     :     0.004048
 46 C s       :     2.810294  s :     2.810294
      pz      :     0.998615  p :     3.035245
      px      :     1.032724
      py      :     1.003906
      dz2     :     0.082750  d :     0.363407
      dxz     :     0.072244
      dyz     :     0.067519
      dx2y2   :     0.059060
      dxy     :     0.081835
      f0      :     0.005631  f :     0.038954
      f+1     :     0.005712
      f-1     :     0.006303
      f+2     :     0.006495
      f-2     :     0.003446
      f+3     :     0.003804
      f-3     :     0.007563
 47 C s       :     2.818450  s :     2.818450
      pz      :     0.997012  p :     3.028991
      px      :     1.031622
      py      :     1.000356
      dz2     :     0.075544  d :     0.352604
      dxz     :     0.062507
      dyz     :     0.080364
      dx2y2   :     0.042903
      dxy     :     0.091287
      f0      :     0.006591  f :     0.036424
      f+1     :     0.004142
      f-1     :     0.005702
      f+2     :     0.005545
      f-2     :     0.005227
      f+3     :     0.003650
      f-3     :     0.005566
 48 C s       :     2.786513  s :     2.786513
      pz      :     1.010830  p :     3.031699
      px      :     1.030108
      py      :     0.990760
      dz2     :     0.108091  d :     0.401814
      dxz     :     0.033344
      dyz     :     0.079104
      dx2y2   :     0.103995
      dxy     :     0.077279
      f0      :     0.004627  f :     0.045039
      f+1     :     0.004985
      f-1     :     0.006688
      f+2     :     0.006805
      f-2     :     0.008182
      f+3     :     0.005989
      f-3     :     0.007762
 49 C s       :     2.771386  s :     2.771386
      pz      :     0.996830  p :     3.032729
      px      :     1.025782
      py      :     1.010118
      dz2     :     0.092850  d :     0.431415
      dxz     :     0.099316
      dyz     :     0.080236
      dx2y2   :     0.073218
      dxy     :     0.085794
      f0      :     0.006042  f :     0.048014
      f+1     :     0.006760
      f-1     :     0.009323
      f+2     :     0.008293
      f-2     :     0.005624
      f+3     :     0.006870
      f-3     :     0.005101
 50 H s       :     0.804226  s :     0.804226
      pz      :     0.024974  p :     0.061732
      px      :     0.015527
      py      :     0.021231
 51 H s       :     0.807934  s :     0.807934
      pz      :     0.014246  p :     0.066466
      px      :     0.037950
      py      :     0.014271
 52 H s       :     0.808660  s :     0.808660
      pz      :     0.017045  p :     0.075178
      px      :     0.034046
      py      :     0.024087
 53 H s       :     0.808040  s :     0.808040
      pz      :     0.028892  p :     0.060555
      px      :     0.019243
      py      :     0.012420
 54 H s       :     0.811410  s :     0.811410
      pz      :     0.020191  p :     0.075489
      px      :     0.028146
      py      :     0.027153
 55 H s       :     0.805476  s :     0.805476
      pz      :     0.013479  p :     0.057761
      px      :     0.027144
      py      :     0.017138
 56 H s       :     0.805114  s :     0.805114
      pz      :     0.036595  p :     0.066923
      px      :     0.015930
      py      :     0.014398
 57 H s       :     0.802475  s :     0.802475
      pz      :     0.014876  p :     0.066340
      px      :     0.035097
      py      :     0.016367
 58 H s       :     0.796480  s :     0.796480
      pz      :     0.026689  p :     0.066750
      px      :     0.023827
      py      :     0.016234
 59 H s       :     0.804578  s :     0.804578
      pz      :     0.015283  p :     0.068592
      px      :     0.021972
      py      :     0.031337
 60 C s       :     2.749972  s :     2.749972
      pz      :     1.008309  p :     3.029940
      px      :     1.005049
      py      :     1.016582
      dz2     :     0.082050  d :     0.435936
      dxz     :     0.075512
      dyz     :     0.096114
      dx2y2   :     0.085254
      dxy     :     0.097007
      f0      :     0.005289  f :     0.049282
      f+1     :     0.007672
      f-1     :     0.008001
      f+2     :     0.006868
      f-2     :     0.006646
      f+3     :     0.005668
      f-3     :     0.009140
 61 C s       :     2.770065  s :     2.770065
      pz      :     1.004717  p :     3.013329
      px      :     1.005602
      py      :     1.003010
      dz2     :     0.113899  d :     0.442081
      dxz     :     0.096282
      dyz     :     0.043319
      dx2y2   :     0.085743
      dxy     :     0.102839
      f0      :     0.005652  f :     0.051919
      f+1     :     0.009447
      f-1     :     0.004927
      f+2     :     0.006203
      f-2     :     0.010502
      f+3     :     0.009791
      f-3     :     0.005397
 62 C s       :     2.767528  s :     2.767528
      pz      :     1.012275  p :     3.022163
      px      :     1.006610
      py      :     1.003278
      dz2     :     0.084780  d :     0.435479
      dxz     :     0.096989
      dyz     :     0.091014
      dx2y2   :     0.087726
      dxy     :     0.074970
      f0      :     0.010083  f :     0.050100
      f+1     :     0.006704
      f-1     :     0.004579
      f+2     :     0.007192
      f-2     :     0.009178
      f+3     :     0.005637
      f-3     :     0.006728
 63 C s       :     2.776956  s :     2.776956
      pz      :     1.010673  p :     3.014143
      px      :     1.001097
      py      :     1.002373
      dz2     :     0.093888  d :     0.414917
      dxz     :     0.065793
      dyz     :     0.076482
      dx2y2   :     0.070871
      dxy     :     0.107884
      f0      :     0.004436  f :     0.047395
      f+1     :     0.006521
      f-1     :     0.007703
      f+2     :     0.008391
      f-2     :     0.006564
      f+3     :     0.007842
      f-3     :     0.005938
 64 C s       :     2.767890  s :     2.767890
      pz      :     1.008332  p :     3.025911
      px      :     1.003946
      py      :     1.013633
      dz2     :     0.071225  d :     0.407627
      dxz     :     0.102225
      dyz     :     0.065578
      dx2y2   :     0.102164
      dxy     :     0.066434
      f0      :     0.006626  f :     0.047301
      f+1     :     0.006945
      f-1     :     0.006265
      f+2     :     0.007042
      f-2     :     0.006148
      f+3     :     0.007257
      f-3     :     0.007018
 65 H s       :     0.804181  s :     0.804181
      pz      :     0.019546  p :     0.076596
      px      :     0.033711
      py      :     0.023338
 66 H s       :     0.802067  s :     0.802067
      pz      :     0.031367  p :     0.076837
      px      :     0.020050
      py      :     0.025420
 67 H s       :     0.795484  s :     0.795484
      pz      :     0.033879  p :     0.064179
      px      :     0.015902
      py      :     0.014398
 68 H s       :     0.797293  s :     0.797293
      pz      :     0.010918  p :     0.054502
      px      :     0.016678
      py      :     0.026905
 69 H s       :     0.801351  s :     0.801351
      pz      :     0.019361  p :     0.065874
      px      :     0.028632
      py      :     0.017881
 70 H s       :     0.799896  s :     0.799896
      pz      :     0.017247  p :     0.063832
      px      :     0.015294
      py      :     0.031291
 71 H s       :     0.797690  s :     0.797690
      pz      :     0.012708  p :     0.060823
      px      :     0.024025
      py      :     0.024090
 72 H s       :     0.801651  s :     0.801651
      pz      :     0.033725  p :     0.069196
      px      :     0.016340
      py      :     0.019130
 73 H s       :     0.803803  s :     0.803803
      pz      :     0.019376  p :     0.072635
      px      :     0.017585
      py      :     0.035674
 74 H s       :     0.801629  s :     0.801629
      pz      :     0.025187  p :     0.065303
      px      :     0.025849
      py      :     0.014267
 75 C s       :     2.785586  s :     2.785586
      pz      :     1.009595  p :     3.024644
      px      :     1.013975
      py      :     1.001074
      dz2     :     0.060280  d :     0.408282
      dxz     :     0.090714
      dyz     :     0.097182
      dx2y2   :     0.095281
      dxy     :     0.064825
      f0      :     0.006503  f :     0.047514
      f+1     :     0.002160
      f-1     :     0.012466
      f+2     :     0.006569
      f-2     :     0.006339
      f+3     :     0.010023
      f-3     :     0.003453
 76 C s       :     2.788882  s :     2.788882
      pz      :     0.986480  p :     3.025553
      px      :     1.033524
      py      :     1.005548
      dz2     :     0.108554  d :     0.406780
      dxz     :     0.060280
      dyz     :     0.096052
      dx2y2   :     0.040672
      dxy     :     0.101223
      f0      :     0.006080  f :     0.044302
      f+1     :     0.006658
      f-1     :     0.009990
      f+2     :     0.006165
      f-2     :     0.006418
      f+3     :     0.002844
      f-3     :     0.006147
 77 C s       :     2.791708  s :     2.791708
      pz      :     0.988791  p :     3.026484
      px      :     1.035206
      py      :     1.002487
      dz2     :     0.074183  d :     0.381884
      dxz     :     0.078620
      dyz     :     0.087528
      dx2y2   :     0.070869
      dxy     :     0.070683
      f0      :     0.008978  f :     0.042546
      f+1     :     0.004279
      f-1     :     0.006838
      f+2     :     0.005810
      f-2     :     0.005029
      f+3     :     0.006630
      f-3     :     0.004982
 78 C s       :     2.769751  s :     2.769751
      pz      :     0.997858  p :     3.029001
      px      :     1.037087
      py      :     0.994056
      dz2     :     0.076908  d :     0.430591
      dxz     :     0.093035
      dyz     :     0.115641
      dx2y2   :     0.065288
      dxy     :     0.079720
      f0      :     0.010444  f :     0.047583
      f+1     :     0.004509
      f-1     :     0.007504
      f+2     :     0.006746
      f-2     :     0.007630
      f+3     :     0.005689
      f-3     :     0.005062
 79 C s       :     2.768145  s :     2.768145
      pz      :     0.998764  p :     3.025792
      px      :     1.030837
      py      :     0.996191
      dz2     :     0.108963  d :     0.423989
      dxz     :     0.076184
      dyz     :     0.103369
      dx2y2   :     0.037747
      dxy     :     0.097725
      f0      :     0.006979  f :     0.047912
      f+1     :     0.008691
      f-1     :     0.009891
      f+2     :     0.007460
      f-2     :     0.006820
      f+3     :     0.002402
      f-3     :     0.005670
 80 H s       :     0.799382  s :     0.799382
      pz      :     0.023401  p :     0.063137
      px      :     0.025701
      py      :     0.014036
 81 H s       :     0.794727  s :     0.794727
      pz      :     0.015783  p :     0.063338
      px      :     0.033128
      py      :     0.014427
 82 H s       :     0.807660  s :     0.807660
      pz      :     0.015608  p :     0.069000
      px      :     0.032158
      py      :     0.021234
 83 H s       :     0.806946  s :     0.806946
      pz      :     0.015054  p :     0.062712
      px      :     0.025720
      py      :     0.021938
 84 H s       :     0.801856  s :     0.801856
      pz      :     0.021540  p :     0.065360
      px      :     0.026267
      py      :     0.017553
 85 H s       :     0.805167  s :     0.805167
      pz      :     0.017296  p :     0.066402
      px      :     0.033661
      py      :     0.015444
 86 H s       :     0.798453  s :     0.798453
      pz      :     0.017960  p :     0.061230
      px      :     0.028527
      py      :     0.014743
 87 H s       :     0.803133  s :     0.803133
      pz      :     0.022618  p :     0.071743
      px      :     0.027190
      py      :     0.021935
 88 H s       :     0.801395  s :     0.801395
      pz      :     0.015086  p :     0.066716
      px      :     0.031351
      py      :     0.020279
 89 H s       :     0.802177  s :     0.802177
      pz      :     0.017234  p :     0.070113
      px      :     0.028452
      py      :     0.024426


                      *****************************
                      * 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      6.1824     6.0000    -0.1824     3.9920     3.6826     0.3094
  1 C      6.2390     6.0000    -0.2390     3.9929     3.6750     0.3178
  2 C      6.2151     6.0000    -0.2151     3.9842     3.6639     0.3204
  3 C      6.1576     6.0000    -0.1576     3.9795     3.6610     0.3185
  4 C      6.2085     6.0000    -0.2085     3.9640     3.6553     0.3087
  5 H      0.8854     1.0000     0.1146     0.9791     0.9304     0.0487
  6 H      0.9114     1.0000     0.0886     1.0011     0.9509     0.0502
  7 H      0.8752     1.0000     0.1248     0.9779     0.9312     0.0467
  8 H      0.8945     1.0000     0.1055     0.9797     0.9283     0.0514
  9 H      0.8775     1.0000     0.1225     1.0013     0.9563     0.0449
 10 H      0.9257     1.0000     0.0743     1.0003     0.9452     0.0552
 11 H      0.9186     1.0000     0.0814     1.0058     0.9543     0.0515
 12 H      0.9343     1.0000     0.0657     1.0199     0.9671     0.0528
 13 H      0.8949     1.0000     0.1051     0.9855     0.9358     0.0498
 14 H      0.8959     1.0000     0.1041     0.9760     0.9271     0.0489
 15 C      6.1696     6.0000    -0.1696     3.9746     3.6609     0.3137
 16 C      6.2433     6.0000    -0.2433     3.9762     3.6570     0.3192
 17 C      6.2231     6.0000    -0.2231     3.9878     3.6729     0.3149
 18 C      6.1984     6.0000    -0.1984     3.9754     3.6650     0.3104
 19 C      6.2529     6.0000    -0.2529     4.0138     3.6966     0.3172
 20 H      0.8865     1.0000     0.1135     0.9820     0.9346     0.0473
 21 H      0.9043     1.0000     0.0957     0.9974     0.9450     0.0524
 22 H      0.8872     1.0000     0.1128     0.9840     0.9316     0.0524
 23 H      0.8892     1.0000     0.1108     0.9772     0.9251     0.0521
 24 H      0.8910     1.0000     0.1090     0.9810     0.9296     0.0515
 25 H      0.9152     1.0000     0.0848     0.9914     0.9402     0.0511
 26 H      0.8931     1.0000     0.1069     0.9762     0.9237     0.0526
 27 H      0.8826     1.0000     0.1174     0.9739     0.9249     0.0490
 28 H      0.8849     1.0000     0.1151     0.9715     0.9167     0.0548
 29 H      0.8855     1.0000     0.1145     0.9805     0.9321     0.0484
 30 C      6.2542     6.0000    -0.2542     3.9817     3.6587     0.3230
 31 C      6.1823     6.0000    -0.1823     3.9693     3.6592     0.3101
 32 C      6.2432     6.0000    -0.2432     4.0073     3.6845     0.3228
 33 C      6.2287     6.0000    -0.2287     4.0018     3.6837     0.3181
 34 C      6.2134     6.0000    -0.2134     4.0077     3.6927     0.3150
 35 H      0.8861     1.0000     0.1139     0.9832     0.9334     0.0498
 36 H      0.8858     1.0000     0.1142     0.9738     0.9187     0.0551
 37 H      0.9036     1.0000     0.0964     0.9885     0.9388     0.0497
 38 H      0.8745     1.0000     0.1255     0.9768     0.9286     0.0483
 39 H      0.8805     1.0000     0.1195     0.9726     0.9211     0.0515
 40 H      0.8976     1.0000     0.1024     0.9764     0.9238     0.0526
 41 H      0.8902     1.0000     0.1098     0.9752     0.9222     0.0530
 42 H      0.8854     1.0000     0.1146     0.9756     0.9222     0.0534
 43 H      0.8920     1.0000     0.1080     0.9743     0.9213     0.0530
 44 H      0.8817     1.0000     0.1183     0.9762     0.9259     0.0502
 45 C      6.2500     6.0000    -0.2500     3.9810     3.6525     0.3285
 46 C      6.2290     6.0000    -0.2290     3.9699     3.6420     0.3279
 47 C      6.2389     6.0000    -0.2389     3.9928     3.6595     0.3333
 48 C      6.2279     6.0000    -0.2279     3.9809     3.6609     0.3199
 49 C      6.1955     6.0000    -0.1955     3.9312     3.6165     0.3147
 50 H      0.8870     1.0000     0.1130     0.9778     0.9257     0.0521
 51 H      0.8723     1.0000     0.1277     0.9729     0.9232     0.0496
 52 H      0.8927     1.0000     0.1073     0.9816     0.9324     0.0492
 53 H      0.8750     1.0000     0.1250     0.9722     0.9205     0.0516
 54 H      0.8790     1.0000     0.1210     0.9810     0.9323     0.0487
 55 H      0.8832     1.0000     0.1168     0.9763     0.9221     0.0542
 56 H      0.8859     1.0000     0.1141     0.9807     0.9301     0.0506
 57 H      0.8876     1.0000     0.1124     0.9733     0.9230     0.0503
 58 H      0.9054     1.0000     0.0946     0.9833     0.9290     0.0543
 59 H      0.8829     1.0000     0.1171     0.9730     0.9241     0.0489
 60 C      6.2111     6.0000    -0.2111     3.9650     3.6533     0.3117
 61 C      6.2207     6.0000    -0.2207     3.9789     3.6581     0.3208
 62 C      6.1971     6.0000    -0.1971     3.9850     3.6719     0.3131
 63 C      6.2002     6.0000    -0.2002     3.9919     3.6788     0.3131
 64 C      6.2288     6.0000    -0.2288     4.0012     3.6904     0.3107
 65 H      0.8832     1.0000     0.1168     0.9740     0.9280     0.0460
 66 H      0.8968     1.0000     0.1032     0.9734     0.9234     0.0500
 67 H      0.8861     1.0000     0.1139     0.9831     0.9312     0.0519
 68 H      0.8967     1.0000     0.1033     0.9744     0.9191     0.0554
 69 H      0.9234     1.0000     0.0766     0.9957     0.9406     0.0550
 70 H      0.8837     1.0000     0.1163     0.9771     0.9266     0.0505
 71 H      0.8956     1.0000     0.1044     0.9799     0.9275     0.0524
 72 H      0.8891     1.0000     0.1109     0.9794     0.9302     0.0492
 73 H      0.8869     1.0000     0.1131     0.9785     0.9306     0.0479
 74 H      0.8877     1.0000     0.1123     0.9796     0.9295     0.0501
 75 C      6.1937     6.0000    -0.1937     3.9649     3.6461     0.3188
 76 C      6.2240     6.0000    -0.2240     3.9808     3.6572     0.3236
 77 C      6.2009     6.0000    -0.2009     3.9921     3.6736     0.3185
 78 C      6.2526     6.0000    -0.2526     3.9920     3.6762     0.3158
 79 C      6.2134     6.0000    -0.2134     3.9853     3.6749     0.3103
 80 H      0.8801     1.0000     0.1199     0.9780     0.9265     0.0514
 81 H      0.9079     1.0000     0.0921     0.9912     0.9380     0.0533
 82 H      0.9120     1.0000     0.0880     0.9893     0.9351     0.0541
 83 H      0.8964     1.0000     0.1036     0.9828     0.9299     0.0529
 84 H      0.8841     1.0000     0.1159     0.9784     0.9280     0.0504
 85 H      0.8825     1.0000     0.1175     0.9783     0.9287     0.0496
 86 H      0.8948     1.0000     0.1052     0.9719     0.9174     0.0545
 87 H      0.8796     1.0000     0.1204     0.9755     0.9266     0.0490
 88 H      0.8869     1.0000     0.1131     0.9746     0.9247     0.0498
 89 H      0.8900     1.0000     0.1100     0.9788     0.9294     0.0494

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9236 B(  0-C ,  4-C ) :   0.9058 B(  0-C ,  5-H ) :   0.9346 
B(  0-C ,  6-H ) :   0.9600 B(  1-C ,  2-C ) :   0.9031 B(  1-C ,  7-H ) :   0.9399 
B(  1-C ,  8-H ) :   0.9386 B(  2-C ,  3-C ) :   0.8975 B(  2-C ,  9-H ) :   0.9561 
B(  2-C , 10-H ) :   0.9290 B(  3-C ,  4-C ) :   0.8993 B(  3-C , 11-H ) :   0.9403 
B(  3-C , 12-H ) :   0.9590 B(  4-C , 13-H ) :   0.9410 B(  4-C , 14-H ) :   0.9450 
B( 15-C , 16-C ) :   0.8947 B( 15-C , 19-C ) :   0.9192 B( 15-C , 20-H ) :   0.9411 
B( 15-C , 21-H ) :   0.9476 B( 16-C , 17-C ) :   0.9170 B( 16-C , 22-H ) :   0.9352 
B( 16-C , 23-H ) :   0.9366 B( 17-C , 18-C ) :   0.9076 B( 17-C , 24-H ) :   0.9416 
B( 17-C , 25-H ) :   0.9353 B( 18-C , 19-C ) :   0.9325 B( 18-C , 26-H ) :   0.9329 
B( 18-C , 27-H ) :   0.9412 B( 19-C , 28-H ) :   0.9267 B( 19-C , 29-H ) :   0.9432 
B( 30-C , 31-C ) :   0.9063 B( 30-C , 34-C ) :   0.9144 B( 30-C , 35-H ) :   0.9419 
B( 30-C , 36-H ) :   0.9288 B( 31-C , 32-C ) :   0.9213 B( 31-C , 37-H ) :   0.9379 
B( 31-C , 38-H ) :   0.9318 B( 32-C , 33-C ) :   0.9219 B( 32-C , 39-H ) :   0.9281 
B( 32-C , 40-H ) :   0.9420 B( 33-C , 34-C ) :   0.9382 B( 33-C , 41-H ) :   0.9323 
B( 33-C , 42-H ) :   0.9308 B( 34-C , 43-H ) :   0.9355 B( 34-C , 44-H ) :   0.9346 
B( 45-C , 46-C ) :   0.9047 B( 45-C , 49-C ) :   0.8982 B( 45-C , 50-H ) :   0.9301 
B( 45-C , 51-H ) :   0.9396 B( 46-C , 47-C ) :   0.9067 B( 46-C , 52-H ) :   0.9501 
B( 46-C , 53-H ) :   0.9240 B( 47-C , 48-C ) :   0.9139 B( 47-C , 54-H ) :   0.9428 
B( 47-C , 55-H ) :   0.9266 B( 48-C , 49-C ) :   0.8976 B( 48-C , 56-H ) :   0.9385 
B( 48-C , 57-H ) :   0.9369 B( 49-C , 58-H ) :   0.9447 B( 49-C , 59-H ) :   0.9394 
B( 60-C , 61-C ) :   0.8993 B( 60-C , 64-C ) :   0.9099 B( 60-C , 65-H ) :   0.9445 
B( 60-C , 66-H ) :   0.9445 B( 61-C , 62-C ) :   0.9177 B( 61-C , 67-H ) :   0.9392 
B( 61-C , 68-H ) :   0.9234 B( 62-C , 63-C ) :   0.9174 B( 62-C , 69-H ) :   0.9427 
B( 62-C , 70-H ) :   0.9271 B( 63-C , 64-C ) :   0.9289 B( 63-C , 71-H ) :   0.9354 
B( 63-C , 72-H ) :   0.9377 B( 64-C , 73-H ) :   0.9443 B( 64-C , 74-H ) :   0.9361 
B( 75-C , 76-C ) :   0.9050 B( 75-C , 79-C ) :   0.9144 B( 75-C , 80-H ) :   0.9254 
B( 75-C , 81-H ) :   0.9460 B( 76-C , 77-C ) :   0.9032 B( 76-C , 82-H ) :   0.9514 
B( 76-C , 83-H ) :   0.9318 B( 77-C , 78-C ) :   0.9226 B( 77-C , 84-H ) :   0.9368 
B( 77-C , 85-H ) :   0.9355 B( 78-C , 79-C ) :   0.9118 B( 78-C , 86-H ) :   0.9391 
B( 78-C , 87-H ) :   0.9413 B( 79-C , 88-H ) :   0.9449 B( 79-C , 89-H ) :   0.9418 



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

Total time                : 1839.645 sec
Integral trafo            :   18.831 sec (  1.0%)
FC preparation            :   40.031 sec (  2.2%)
I/O of integrals          :    0.588 sec (  0.0%)
K(i,j) Operators          :  100.492 sec (  5.5%)
T(i,j) pair energies      :    8.668 sec (  0.5%)
V-calculation             :    0.137 sec (  0.0%)
V**(-1/2)                 :    0.856 sec (  0.0%)
Gamma(ia|P)               :   92.322 sec (  5.0%)
Gamma-Trafo               :    6.736 sec (  0.4%)
D(virtual)                :    2.749 sec (  0.1%)
D(internal)               :  285.208 sec ( 15.5%)
W(virtual)                :    5.491 sec (  0.3%)
W(internal)               :  555.800 sec ( 30.2%)
L(virtual)                :   97.324 sec (  5.3%)
L(internal)               :    3.378 sec (  0.2%)
G(D)                      :   24.343 sec (  1.3%)
G(Z)                      :   25.462 sec (  1.4%)
Z-Vector Solution         :   61.504 sec (  3.3%)
3-Index Derivative        :  132.324 sec (  7.2%)
2-Index Derivative        :    1.209 sec (  0.1%)
Separable Gradient (RIJ)  :   26.474 sec (  1.4%)
Separable Gradient (COSX) :  197.112 sec ( 10.7%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.251886542 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.00061250  -0.00067298   0.02895896
  1:   0.05195369  -0.01302817   0.02884611
  2:   0.05558126  -0.05348795  -0.00623229
  3:  -0.03113193   0.02422588   0.05059247
  4:   0.00317637  -0.02702021  -0.01991754
  5:   0.00001505  -0.01053677  -0.00325235
  6:  -0.02099864   0.01477163  -0.05373034
  7:  -0.03312216   0.00858692  -0.01797271
  8:  -0.00513167  -0.00575854  -0.00019423
  9:  -0.05594887   0.06553576  -0.00476481
 10:   0.01122155   0.00872355  -0.01240148
 11:  -0.01878220   0.01257789   0.00683033
 12:  -0.00237465  -0.00165213   0.00739382
 13:   0.00728888  -0.00032050  -0.00428823
 14:   0.03502116  -0.01607480  -0.00478430
 15:   0.01318202  -0.04087001  -0.00571153
 16:  -0.03771298   0.02365470   0.01582207
 17:   0.02900052  -0.02522294  -0.03242714
 18:   0.02743390  -0.03805516  -0.01266092
 19:  -0.00052811  -0.01738290   0.06039912
 20:  -0.00857020   0.02964467   0.01029442
 21:   0.00561541   0.01179129   0.00977373
 22:   0.00803886   0.00919841  -0.00030414
 23:   0.00223808  -0.00715413   0.00398838
 24:  -0.00274881   0.00045580   0.00093398
 25:  -0.01496979   0.00095560  -0.00366856
 26:  -0.00739833   0.00514023  -0.00570492
 27:  -0.00133043   0.01235234  -0.00983116
 28:  -0.02257565   0.01505692  -0.02848693
 29:   0.00997974   0.02037900  -0.00165071
 30:   0.02354276   0.02435153  -0.01188139
 31:  -0.02525561   0.02790093   0.00003159
 32:  -0.01820982  -0.01097959   0.00282625
 33:  -0.04763087  -0.01246939  -0.00964709
 34:   0.00882729   0.02631037  -0.01111976
 35:   0.01903555  -0.00462757   0.01562677
 36:  -0.01755648  -0.03411608   0.02148140
 37:   0.00558957  -0.00660781  -0.01905525
 38:   0.02348974  -0.01096951  -0.00232633
 39:   0.00617604   0.01175513   0.00966635
 40:   0.00381423   0.00547911   0.00056237
 41:   0.00668907  -0.01078464   0.01256087
 42:   0.01733805   0.01411600  -0.01715616
 43:  -0.01037304  -0.01564604   0.00962332
 44:   0.00483809  -0.00426888  -0.00106942
 45:  -0.03384833  -0.00046478  -0.00564689
 46:  -0.03141586  -0.03687681   0.02322251
 47:  -0.04617769  -0.03320299  -0.04636153
 48:  -0.00449914   0.03567075  -0.03068008
 49:   0.03726707  -0.00562502   0.01024547
 50:   0.00952035   0.01138637   0.00844131
 51:  -0.00492183  -0.00007906   0.00088583
 52:   0.02397488   0.02371354  -0.01161092
 53:   0.01096427  -0.00029544   0.02349755
 54:   0.01539029   0.01547620   0.02701852
 55:   0.02583228  -0.01547996   0.01368945
 56:  -0.00298513   0.01165461   0.00338071
 57:  -0.00694977   0.01225695   0.00204012
 58:   0.01488416  -0.00965206  -0.00943570
 59:  -0.00693255  -0.00952800  -0.00839837
 60:  -0.02477487   0.02809100  -0.00390173
 61:   0.03786693  -0.04491103  -0.01021236
 62:  -0.03078248   0.00177068   0.01184620
 63:  -0.00925927   0.01605104  -0.00573507
 64:   0.01033656  -0.04093153  -0.00494211
 65:   0.03931917  -0.02511760   0.02089158
 66:   0.01048240   0.02919444  -0.03183884
 67:   0.00667457   0.00031800   0.01054801
 68:  -0.03032101   0.02255928  -0.00438414
 69:  -0.00058983  -0.00856215  -0.00075140
 70:  -0.00047568   0.00649770   0.00200661
 71:   0.00830573  -0.01545382   0.01217907
 72:  -0.00647595  -0.00324315   0.01677119
 73:  -0.00373952   0.02828236  -0.01248317
 74:  -0.00406576  -0.00034409   0.00450590
 75:   0.00853512   0.01087146   0.01157436
 76:  -0.01581535   0.01846111   0.02522315
 77:   0.01233780  -0.01184105  -0.02487042
 78:   0.04551508  -0.01051939   0.02099594
 79:  -0.01142970   0.01080136  -0.02436698
 80:   0.01649332  -0.01865234   0.00037564
 81:  -0.01856455   0.00217548  -0.01691893
 82:   0.00596164   0.00966561   0.00592171
 83:   0.00850099  -0.00978250   0.00346867
 84:  -0.00563142   0.00316042  -0.00160503
 85:  -0.00098913   0.00529535  -0.00326297
 86:  -0.00504267   0.01579622  -0.00689223
 87:  -0.02837747  -0.00477683   0.00435626
 88:   0.00601795  -0.00507751   0.00815185
 89:  -0.01661011  -0.01416885  -0.00275956

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.323789
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1573.7 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.251886541584
-------------------------   --------------------


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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (36.635109, 33.184726 30.855230)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.55161      -0.35024      -0.20930
Nuclear contribution   :     -0.62660       0.31330       0.18477
                        -----------------------------------------
Total Dipole Moment    :     -0.07500      -0.03693      -0.02453
                        -----------------------------------------
Magnitude (a.u.)       :      0.08712
Magnitude (Debye)      :      0.22145



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004312     0.002456     0.001823 
Rotational constants in MHz :   129.261677    73.634073    54.666757 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.005522    -0.080753    -0.032236 
x,y,z [Debye]:     0.014035    -0.205258    -0.081937 

 

                         *** MP2 UNRELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (36.635109, 33.184726 30.855230)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.55024      -0.34823      -0.20942
Nuclear contribution   :     -0.62660       0.31330       0.18477
                        -----------------------------------------
Total Dipole Moment    :     -0.07637      -0.03493      -0.02466
                        -----------------------------------------
Magnitude (a.u.)       :      0.08752
Magnitude (Debye)      :      0.22247



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004312     0.002456     0.001823 
Rotational constants in MHz :   129.261677    73.634073    54.666757 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.004519    -0.081957    -0.030380 
x,y,z [Debye]:     0.011488    -0.208317    -0.077221 

 

                           *** MP2 RELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (36.635109, 33.184726 30.855230)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.54519      -0.32389      -0.20857
Nuclear contribution   :     -0.62660       0.31330       0.18477
                        -----------------------------------------
Total Dipole Moment    :     -0.08141      -0.01059      -0.02380
                        -----------------------------------------
Magnitude (a.u.)       :      0.08548
Magnitude (Debye)      :      0.21728



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004312     0.002456     0.001823 
Rotational constants in MHz :   129.261677    73.634073    54.666757 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.006771    -0.084799    -0.008397 
x,y,z [Debye]:    -0.017209    -0.215541    -0.021343 

 

Timings for individual modules:

Sum of individual times         ...     2110.726 sec (=  35.179 min)
GTO integral calculation        ...        8.594 sec (=   0.143 min)   0.4 %
SCF iterations                  ...      258.957 sec (=   4.316 min)  12.3 %
MP2 module                      ...     1843.175 sec (=  30.720 min)  87.3 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 35 minutes 17 seconds 444 msec
