
                                 *****************
                                 * 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  19.66  16.52  13.02  #1
| 14>   C  19.43  16.81  14.43  #2
| 15>   C  20.32  18.03  14.83  #3
| 16>   C  20.93  18.55  13.53  #4
| 17>   C  20.82  17.4  12.44  #5
| 18>   H  18.69  16.47  12.45  #6
| 19>   H  20.09  15.53  12.91  #7
| 20>   H  19.79  15.94  15.05  #8
| 21>   H  18.37  16.79  14.65  #9
| 22>   H  21.01  17.84  15.65  #10
| 23>   H  19.55  18.75  15.17  #11
| 24>   H  21.93  19.06  13.59  #12
| 25>   H  20.31  19.44  13.31  #13
| 26>   H  21.77  16.92  12.27  #14
| 27>   H  20.43  17.82  11.56  #15
| 28>   C  22.32  17.62  24.5  #16
| 29>   C  21.82  17.91  23.04  #17
| 30>   C  22.86  18.9  22.41  #18
| 31>   C  23.84  19.3  23.48  #19
| 32>   C  23.28  18.8  24.83  #20
| 33>   H  22.81  16.63  24.54  #21
| 34>   H  21.45  17.54  25.24  #22
| 35>   H  20.77  18.31  23.15  #23
| 36>   H  21.64  17  22.46  #24
| 37>   H  22.4  19.84  22.07  #25
| 38>   H  23.29  18.46  21.54  #26
| 39>   H  24.16  20.33  23.49  #27
| 40>   H  24.74  18.73  23.4  #28
| 41>   H  22.52  19.52  25.26  #29
| 42>   H  24.02  18.5  25.55  #30
| 43>   C  16.11  23.65  19.48  #31
| 44>   C  17.52  23.08  19.32  #32
| 45>   C  17.68  21.8  20.06  #33
| 46>   C  16.29  21.24  20.23  #34
| 47>   C  15.28  22.38  19.95  #35
| 48>   H  15.83  24.07  18.53  #36
| 49>   H  15.94  24.43  20.21  #37
| 50>   H  18.2  23.85  19.67  #38
| 51>   H  17.56  22.95  18.22  #39
| 52>   H  18.12  22.01  21.09  #40
| 53>   H  18.43  21.17  19.46  #41
| 54>   H  16.21  20.9  21.3  #42
| 55>   H  16.16  20.43  19.54  #43
| 56>   H  14.71  22.7  20.81  #44
| 57>   H  14.6  22.1  19.18  #45
| 58>   C  18.73  15.88  18.39  #46
| 59>   C  18.78  17.45  18.53  #47
| 60>   C  18.95  17.81  20.02  #48
| 61>   C  19.1  16.48  20.78  #49
| 62>   C  19.14  15.33  19.82  #50
| 63>   H  19.46  15.58  17.6  #51
| 64>   H  17.69  15.56  18.03  #52
| 65>   H  17.82  17.7  18.1  #53
| 66>   H  19.49  17.92  17.91  #54
| 67>   H  18.08  18.35  20.32  #55
| 68>   H  19.88  18.3  20.17  #56
| 69>   H  18.25  16.38  21.5  #57
| 70>   H  19.95  16.44  21.43  #58
| 71>   H  18.48  14.46  20.06  #59
| 72>   H  20.21  15  19.68  #60
| 73>   C  25.02  15.41  22.91  #61
| 74>   C  23.91  14.36  22.96  #62
| 75>   C  23.49  14.13  21.46  #63
| 76>   C  24.53  14.84  20.58  #64
| 77>   C  25.65  15.36  21.51  #65
| 78>   H  25.74  15.31  23.66  #66
| 79>   H  24.57  16.43  23  #67
| 80>   H  23.08  14.85  23.43  #68
| 81>   H  24.17  13.38  23.49  #69
| 82>   H  22.42  14.49  21.45  #70
| 83>   H  23.47  13.07  21.22  #71
| 84>   H  24.09  15.71  20.08  #72
| 85>   H  24.94  14.17  19.86  #73
| 86>   H  26.05  16.35  21.24  #74
| 87>   H  26.55  14.62  21.61  #75
| 88>   C  23.41  14.45  16.82  #76
| 89>   C  24.28  13.46  16.02  #77
| 90>   C  23.37  12.8  14.98  #78
| 91>   C  21.99  13.33  15.3  #79
| 92>   C  22.06  14.55  16.24  #80
| 93>   H  23.72  15.52  16.8  #81
| 94>   H  23.39  14.23  17.85  #82
| 95>   H  24.68  12.72  16.74  #83
| 96>   H  25.12  13.99  15.51  #84
| 97>   H  23.35  11.72  15.08  #85
| 98>   H  23.63  13.02  13.95  #86
| 99>   H  21.49  12.45  15.81  #87
|100>   H  21.37  13.52  14.41  #88
|101>   H  21.36  14.6  17.01  #89
|102>   H  21.97  15.52  15.72  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     19.660000   16.520000   13.020000
  C     19.430000   16.810000   14.430000
  C     20.320000   18.030000   14.830000
  C     20.930000   18.550000   13.530000
  C     20.820000   17.400000   12.440000
  H     18.690000   16.470000   12.450000
  H     20.090000   15.530000   12.910000
  H     19.790000   15.940000   15.050000
  H     18.370000   16.790000   14.650000
  H     21.010000   17.840000   15.650000
  H     19.550000   18.750000   15.170000
  H     21.930000   19.060000   13.590000
  H     20.310000   19.440000   13.310000
  H     21.770000   16.920000   12.270000
  H     20.430000   17.820000   11.560000
  C     22.320000   17.620000   24.500000
  C     21.820000   17.910000   23.040000
  C     22.860000   18.900000   22.410000
  C     23.840000   19.300000   23.480000
  C     23.280000   18.800000   24.830000
  H     22.810000   16.630000   24.540000
  H     21.450000   17.540000   25.240000
  H     20.770000   18.310000   23.150000
  H     21.640000   17.000000   22.460000
  H     22.400000   19.840000   22.070000
  H     23.290000   18.460000   21.540000
  H     24.160000   20.330000   23.490000
  H     24.740000   18.730000   23.400000
  H     22.520000   19.520000   25.260000
  H     24.020000   18.500000   25.550000
  C     16.110000   23.650000   19.480000
  C     17.520000   23.080000   19.320000
  C     17.680000   21.800000   20.060000
  C     16.290000   21.240000   20.230000
  C     15.280000   22.380000   19.950000
  H     15.830000   24.070000   18.530000
  H     15.940000   24.430000   20.210000
  H     18.200000   23.850000   19.670000
  H     17.560000   22.950000   18.220000
  H     18.120000   22.010000   21.090000
  H     18.430000   21.170000   19.460000
  H     16.210000   20.900000   21.300000
  H     16.160000   20.430000   19.540000
  H     14.710000   22.700000   20.810000
  H     14.600000   22.100000   19.180000
  C     18.730000   15.880000   18.390000
  C     18.780000   17.450000   18.530000
  C     18.950000   17.810000   20.020000
  C     19.100000   16.480000   20.780000
  C     19.140000   15.330000   19.820000
  H     19.460000   15.580000   17.600000
  H     17.690000   15.560000   18.030000
  H     17.820000   17.700000   18.100000
  H     19.490000   17.920000   17.910000
  H     18.080000   18.350000   20.320000
  H     19.880000   18.300000   20.170000
  H     18.250000   16.380000   21.500000
  H     19.950000   16.440000   21.430000
  H     18.480000   14.460000   20.060000
  H     20.210000   15.000000   19.680000
  C     25.020000   15.410000   22.910000
  C     23.910000   14.360000   22.960000
  C     23.490000   14.130000   21.460000
  C     24.530000   14.840000   20.580000
  C     25.650000   15.360000   21.510000
  H     25.740000   15.310000   23.660000
  H     24.570000   16.430000   23.000000
  H     23.080000   14.850000   23.430000
  H     24.170000   13.380000   23.490000
  H     22.420000   14.490000   21.450000
  H     23.470000   13.070000   21.220000
  H     24.090000   15.710000   20.080000
  H     24.940000   14.170000   19.860000
  H     26.050000   16.350000   21.240000
  H     26.550000   14.620000   21.610000
  C     23.410000   14.450000   16.820000
  C     24.280000   13.460000   16.020000
  C     23.370000   12.800000   14.980000
  C     21.990000   13.330000   15.300000
  C     22.060000   14.550000   16.240000
  H     23.720000   15.520000   16.800000
  H     23.390000   14.230000   17.850000
  H     24.680000   12.720000   16.740000
  H     25.120000   13.990000   15.510000
  H     23.350000   11.720000   15.080000
  H     23.630000   13.020000   13.950000
  H     21.490000   12.450000   15.810000
  H     21.370000   13.520000   14.410000
  H     21.360000   14.600000   17.010000
  H     21.970000   15.520000   15.720000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   37.152016   31.218276   24.604234
   1 C     6.0000    0    12.011   36.717379   31.766296   27.268748
   2 C     6.0000    0    12.011   38.399235   34.071762   28.024639
   3 C     6.0000    0    12.011   39.551968   35.054420   25.567995
   4 C     6.0000    0    12.011   39.344098   32.881235   23.508193
   5 H     1.0000    0     1.008   35.318981   31.123789   23.527090
   6 H     1.0000    0     1.008   37.964598   29.347447   24.396364
   7 H     1.0000    0     1.008   37.397680   30.122235   28.440378
   8 H     1.0000    0     1.008   34.714269   31.728502   27.684488
   9 H     1.0000    0     1.008   39.703146   33.712714   29.574214
  10 H     1.0000    0     1.008   36.944146   35.432365   28.667145
  11 H     1.0000    0     1.008   41.441694   36.018180   25.681378
  12 H     1.0000    0     1.008   38.380338   36.736276   25.152255
  13 H     1.0000    0     1.008   41.139338   31.974166   23.186940
  14 H     1.0000    0     1.008   38.607105   33.674920   21.845234
  15 C     6.0000    0    12.011   42.178687   33.296974   46.298290
  16 C     6.0000    0    12.011   41.233824   33.844995   43.539290
  17 C     6.0000    0    12.011   43.199139   35.715824   42.348763
  18 C     6.0000    0    12.011   45.051071   36.471714   44.370770
  19 C     6.0000    0    12.011   43.992824   35.526851   46.921900
  20 H     1.0000    0     1.008   43.104653   31.426146   46.373879
  21 H     1.0000    0     1.008   40.534626   33.145796   47.696688
  22 H     1.0000    0     1.008   39.249612   34.600886   43.747160
  23 H     1.0000    0     1.008   40.893674   32.125344   42.443249
  24 H     1.0000    0     1.008   42.329865   37.492166   41.706256
  25 H     1.0000    0     1.008   44.011722   34.884344   40.704701
  26 H     1.0000    0     1.008   45.655783   38.418132   44.389667
  27 H     1.0000    0     1.008   46.751825   35.394570   44.219592
  28 H     1.0000    0     1.008   42.556633   36.887454   47.734482
  29 H     1.0000    0     1.008   45.391222   34.959933   48.282503
  30 C     6.0000    0    12.011   30.443488   44.692023   36.811865
  31 C     6.0000    0    12.011   33.108002   43.614879   36.509509
  32 C     6.0000    0    12.011   33.410358   41.196030   37.907906
  33 C     6.0000    0    12.011   30.783639   40.137783   38.229160
  34 C     6.0000    0    12.011   28.875015   42.292071   37.700036
  35 H     1.0000    0     1.008   29.914365   45.485708   35.016625
  36 H     1.0000    0     1.008   30.122235   46.166009   38.191365
  37 H     1.0000    0     1.008   34.393016   45.069968   37.170913
  38 H     1.0000    0     1.008   33.183591   43.369215   34.430810
  39 H     1.0000    0     1.008   34.241838   41.592872   39.854324
  40 H     1.0000    0     1.008   34.827653   40.005502   36.774071
  41 H     1.0000    0     1.008   30.632461   39.495276   40.251167
  42 H     1.0000    0     1.008   30.537974   38.607105   36.925249
  43 H     1.0000    0     1.008   27.797871   42.896783   39.325201
  44 H     1.0000    0     1.008   27.590002   41.762948   36.244947
  45 C     6.0000    0    12.011   35.394570   30.008851   34.752064
  46 C     6.0000    0    12.011   35.489057   32.975721   35.016625
  47 C     6.0000    0    12.011   35.810310   33.656022   37.832317
  48 C     6.0000    0    12.011   36.093769   31.142687   39.268509
  49 C     6.0000    0    12.011   36.169358   28.969502   37.454372
  50 H     1.0000    0     1.008   36.774071   29.441933   33.259180
  51 H     1.0000    0     1.008   33.429255   29.404139   34.071762
  52 H     1.0000    0     1.008   33.674920   33.448153   34.204043
  53 H     1.0000    0     1.008   36.830762   33.863892   33.844995
  54 H     1.0000    0     1.008   34.166249   34.676475   38.399235
  55 H     1.0000    0     1.008   37.567756   34.581988   38.115776
  56 H     1.0000    0     1.008   34.487502   30.953714   40.629112
  57 H     1.0000    0     1.008   37.700036   31.067098   40.496831
  58 H     1.0000    0     1.008   34.922139   27.325440   37.907906
  59 H     1.0000    0     1.008   38.191365   28.345892   37.189810
  60 C     6.0000    0    12.011   47.280948   29.120680   43.293626
  61 C     6.0000    0    12.011   45.183352   27.136467   43.388112
  62 C     6.0000    0    12.011   44.389667   26.701830   40.553523
  63 C     6.0000    0    12.011   46.354982   28.043536   38.890564
  64 C     6.0000    0    12.011   48.471475   29.026193   40.648009
  65 H     1.0000    0     1.008   48.641551   28.931707   44.710920
  66 H     1.0000    0     1.008   46.430571   31.048200   43.463701
  67 H     1.0000    0     1.008   43.614879   28.062433   44.276283
  68 H     1.0000    0     1.008   45.674681   25.284536   44.389667
  69 H     1.0000    0     1.008   42.367660   27.382132   40.534626
  70 H     1.0000    0     1.008   44.351872   24.698721   40.099989
  71 H     1.0000    0     1.008   45.523503   29.687598   37.945701
  72 H     1.0000    0     1.008   47.129770   26.777419   37.529961
  73 H     1.0000    0     1.008   49.227366   30.897022   40.137783
  74 H     1.0000    0     1.008   50.172229   27.627796   40.836982
  75 C     6.0000    0    12.011   44.238489   27.306543   31.785194
  76 C     6.0000    0    12.011   45.882551   25.435714   30.273413
  77 C     6.0000    0    12.011   44.162900   24.188495   28.308097
  78 C     6.0000    0    12.011   41.555078   25.190049   28.912810
  79 C     6.0000    0    12.011   41.687359   27.495515   30.689152
  80 H     1.0000    0     1.008   44.824304   29.328550   31.747399
  81 H     1.0000    0     1.008   44.200694   26.890803   33.731611
  82 H     1.0000    0     1.008   46.638441   24.037316   31.634015
  83 H     1.0000    0     1.008   47.469920   26.437269   29.309652
  84 H     1.0000    0     1.008   44.125105   22.147590   28.497070
  85 H     1.0000    0     1.008   44.654229   24.604234   26.361680
  86 H     1.0000    0     1.008   40.610215   23.527090   29.876570
  87 H     1.0000    0     1.008   40.383447   25.549097   27.230954
  88 H     1.0000    0     1.008   40.364550   27.590002   32.144242
  89 H     1.0000    0     1.008   41.517283   29.328550   29.706495

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.457772273025     0.00000000     0.00000000
 C      2   1   0     1.562209973083   108.24781546     0.00000000
 C      3   2   1     1.527252434930   105.99150295     7.63960891
 C      1   2   3     1.567290655877   111.28548520     6.60221965
 H      1   2   3     1.126188261349   111.25284745   232.28517017
 H      1   2   3     1.084942394784   110.00621860   117.03615651
 H      2   1   3     1.127342006669   109.14972415   244.75356528
 H      2   1   3     1.082774214691   110.32258498   134.92088575
 H      3   2   1     1.088393311262   114.69262208   237.53668656
 H      3   2   1     1.107655181002   100.96377584   120.72248269
 H      4   3   2     1.124144118874   117.66740388   208.69400419
 H      4   3   2     1.106752004742   102.66512415   102.15929611
 H      5   1   2     1.077868266534   117.42939568   104.92267559
 H      5   1   2     1.050190458917   105.05751859   230.02900316
 C     10   3   2     8.949134036319   147.36795824   274.02631495
 C     16  10   3     1.570254756401    13.91892839   334.61243362
 C     17  16  10     1.567992346920   106.19958228   281.22709305
 C     18  17  16     1.505091359353   108.30221653   354.08327890
 C     19  18  17     1.544700618243   107.41176184   349.22506959
 H     16  10   3     1.105350623106    97.04772002   132.46624766
 H     16  10   3     1.144945413546   121.98156659    20.42851872
 H     17  16  21     1.128981842192   105.72291346   134.45185849
 H     17  16  21     1.094029250066   113.06020217    24.68802079
 H     18  17  16     1.100363576278   112.72060973   237.92134215
 H     18  17  16     1.065551500398   109.57216815   120.62554705
 H     19  18  17     1.078610216900   116.97182761   219.43150920
 H     19  18  17     1.068316432524   110.70163455    99.13339151
 H     20  19  18     1.131768527571   111.68915813   277.03902911
 H     20  19  18     1.075174404457   115.21739269   146.82900967
 C     11   3   2     7.376970923082   159.27137003   130.30752150
 C     31  11   3     1.529248181297    42.38249784    19.77927539
 C     32  31  11     1.487144915602   111.58932749   275.43487295
 C     33  32  31     1.508177708362   106.05259417    22.60933963
 C     34  33  32     1.548579994705   107.90150097   343.93200687
 H     31  11   3     1.075778787670    82.22723319   145.82540986
 H     31  11   3     1.081757828721   161.17212586    28.75700586
 H     32  31  11     1.085264944610   106.23147200   152.48123839
 H     32  31  11     1.108377192115   100.41797390    35.31054426
 H     33  32  31     1.139561319105   109.43186543   265.39914238
 H     33  32  31     1.148651383145   106.40353837   148.09009336
 H     34  33  32     1.125566524022   106.54818001   225.41786196
 H     34  33  32     1.071960820180   108.64996873   104.54046317
 H     35  34  33     1.080231456680   114.72569856   247.01686319
 H     35  34  33     1.064753492598   110.71377832   123.86708380
 C      8   2   1     3.504682581918   116.15186302   194.34771145
 C     46   8   2     1.577022510936    93.32331955   325.09317638
 C     47  46   8     1.542271052701   108.76234376   203.82281595
 C     48  47  46     1.539155612666   106.62353419     3.74092605
 C     49  48  47     1.498565981197   110.45061371     4.50147385
 H     46   8   2     1.116691542011    29.85091572   203.64469018
 H     46   8   2     1.146123902552    88.84738829    74.60952494
 H     47  46   8     1.081203033662    99.59814916    82.75757157
 H     47  46   8     1.053280589397   114.41568361   331.18173800
 H     48  47  46     1.067005154627   107.45091129   243.25555199
 H     48  47  46     1.061838029080   109.92158741   115.99180533
 H     49  48  47     1.118436408563   108.72746336   242.04212243
 H     49  48  47     1.070794097854   114.16563223   128.82678863
 H     50  49  48     1.118078709215   116.35065533   227.63663786
 H     50  49  48     1.128450264744   109.22036865   101.00030790
 C     21  16  10     3.004896004856   132.06983796    47.15215138
 C     61  21  16     1.528757665557    74.16356638   228.05869806
 C     62  61  21     1.574579308895   105.23875924   119.11313647
 C     63  62  61     1.536261696457   107.31390130    10.42412642
 C     61  21  16     1.536033853794   144.02499912   326.64843915
 H     61  21  16     1.044461583784    98.99502201   115.23321232
 H     61  21  16     1.118481112938    44.78088562     8.87890426
 H     62  61  21     1.072333903222   105.21749886     7.24219810
 H     62  61  21     1.144071676076   116.00675054   243.68589874
 H     63  62  61     1.128981842192   102.39574757   244.04558416
 H     63  62  61     1.087014259336   110.95772883   130.22702752
 H     64  63  62     1.095673308975   110.88630043   248.99255665
 H     64  63  62     1.065551500398   110.91244083   126.19869493
 H     65  61  21     1.101362792181   110.06828075    63.92208630
 H     65  61  21     1.169444312483   104.96968110   179.99988777
 C     73  64  63     3.414805997418   112.18416716    97.28957615
 C     76  73  64     1.541752249877    99.00117018   176.07576635
 C     77  76  73     1.531437233451   107.08584185   146.74580283
 C     78  77  76     1.512514462741   104.32734088   354.81571046
 C     76  73  64     1.472718574610   140.07495351   314.81537768
 H     76  73  64     1.114181313791    88.28450546    59.24087691
 H     76  73  64     1.053422991965    28.47033772   297.63560194
 H     77  76  73     1.107248842853   107.19282513    26.85457149
 H     77  76  73     1.116512427159   110.90058303   266.72790229
 H     78  77  76     1.084804129786   112.17353797   237.91676632
 H     78  77  76     1.084850220076   114.51656050   115.59870816
 H     79  78  77     1.133357842872   103.04063093   255.56199406
 H     79  78  77     1.101181184002   113.77647103   143.12648436
 H     80  76  73     1.041825321251   109.15314126     4.24203791
 H     80  76  73     1.104264461078   108.65152193   117.68296265

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.754790361641     0.00000000     0.00000000
 C      2   1   0     2.952149012807   108.24781546     0.00000000
 C      3   2   1     2.886088839382   105.99150295     7.63960891
 C      1   2   3     2.961750111862   111.28548520     6.60221965
 H      1   2   3     2.128187389186   111.25284745   232.28517017
 H      1   2   3     2.050243997223   110.00621860   117.03615651
 H      2   1   3     2.130367651869   109.14972415   244.75356528
 H      2   1   3     2.046146730638   110.32258498   134.92088575
 H      3   2   1     2.056765284277   114.69262208   237.53668656
 H      3   2   1     2.093164942912   100.96377584   120.72248269
 H      4   3   2     2.124324519731   117.66740388   208.69400419
 H      4   3   2     2.091458187130   102.66512415   102.15929611
 H      5   1   2     2.036875832193   117.42939568   104.92267559
 H      5   1   2     1.984572355810   105.05751859   230.02900316
 C     10   3   2    16.911412464396   147.36795824   274.02631495
 C     16  10   3     2.967351450085    13.91892839   334.61243362
 C     17  16  10     2.963076115763   106.19958228   281.22709305
 C     18  17  16     2.844210475709   108.30221653   354.08327890
 C     19  18  17     2.919061127378   107.41176184   349.22506959
 H     16  10   3     2.088809959629    97.04772002   132.46624766
 H     16  10   3     2.163633269891   121.98156659    20.42851872
 H     17  16  21     2.133466491913   105.72291346   134.45185849
 H     17  16  21     2.067415665124   113.06020217    24.68802079
 H     18  17  16     2.079385806908   112.72060973   237.92134215
 H     18  17  16     2.013600517341   109.57216815   120.62554705
 H     19  18  17     2.038277915189   116.97182761   219.43150920
 H     19  18  17     2.018825481837   110.70163455    99.13339151
 H     20  19  18     2.138732564100   111.68915813   277.03902911
 H     20  19  18     2.031785170626   115.21739269   146.82900967
 C     11   3   2    13.940454742526   159.27137003   130.30752150
 C     31  11   3     2.889860253448    42.38249784    19.77927539
 C     32  31  11     2.810296611941   111.58932749   275.43487295
 C     33  32  31     2.850042830089   106.05259417    22.60933963
 C     34  33  32     2.926392086461   107.90150097   343.93200687
 H     31  11   3     2.032927289377    82.22723319   145.82540986
 H     31  11   3     2.044226039509   161.17212586    28.75700586
 H     32  31  11     2.050853528059   106.23147200   152.48123839
 H     32  31  11     2.094529346181   100.41797390    35.31054426
 H     33  32  31     2.153458805918   109.43186543   265.39914238
 H     33  32  31     2.170636537493   106.40353837   148.09009336
 H     34  33  32     2.127012475912   106.54818001   225.41786196
 H     34  33  32     2.025712376433   108.64996873   104.54046317
 H     35  34  33     2.041341614371   114.72569856   247.01686319
 H     35  34  33     2.012092501147   110.71377832   123.86708380
 C      8   2   1     6.622890266149   116.15186302   194.34771145
 C     46   8   2     2.980140652699    93.32331955   325.09317638
 C     47  46   8     2.914469913880   108.76234376   203.82281595
 C     48  47  46     2.908582585426   106.62353419     3.74092605
 C     49  48  47     2.831879298073   110.45061371     4.50147385
 H     46   8   2     2.110241190468    29.85091572   203.64469018
 H     46   8   2     2.165860291363    88.84738829    74.60952494
 H     47  46   8     2.043177628786    99.59814916    82.75757157
 H     47  46   8     1.990411856135   114.41568361   331.18173800
 H     48  47  46     2.016347525727   107.45091129   243.25555199
 H     48  47  46     2.006583073543   109.92158741   115.99180533
 H     49  48  47     2.113538510391   108.72746336   242.04212243
 H     49  48  47     2.023507590764   114.16563223   128.82678863
 H     50  49  48     2.112862556585   116.35065533   227.63663786
 H     50  49  48     2.132461956116   109.22036865   101.00030790
 C     21  16  10     5.678430510092   132.06983796    47.15215138
 C     61  21  16     2.888933313036    74.16356638   228.05869806
 C     62  61  21     2.975523669950   105.23875924   119.11313647
 C     63  62  61     2.903113876336   107.31390130    10.42412642
 C     61  21  16     2.902683316102   144.02499912   326.64843915
 H     61  21  16     1.973746350753    98.99502201   115.23321232
 H     61  21  16     2.113622989417    44.78088562     8.87890426
 H     62  61  21     2.026417401209   105.21749886     7.24219810
 H     62  61  21     2.161982145360   116.00675054   243.68589874
 H     63  62  61     2.133466491913   102.39574757   244.04558416
 H     63  62  61     2.054159253812   110.95772883   130.22702752
 H     64  63  62     2.070522486210   110.88630043   248.99255665
 H     64  63  62     2.013600517341   110.91244083   126.19869493
 H     65  61  21     2.081274051312   110.06828075    63.92208630
 H     65  61  21     2.209929479466   104.96968110   179.99988777
 C     73  64  63     6.453048135591   112.18416716    97.28957615
 C     76  73  64     2.913489518624    99.00117018   176.07576635
 C     77  76  73     2.893996962512   107.08584185   146.74580283
 C     78  77  76     2.858238108175   104.32734088   354.81571046
 C     76  73  64     2.783034778351   140.07495351   314.81537768
 H     76  73  64     2.105497546597    88.28450546    59.24087691
 H     76  73  64     1.990680957989    28.47033772   297.63560194
 H     77  76  73     2.092397075094   107.19282513    26.85457149
 H     77  76  73     2.109902712450   110.90058303   266.72790229
 H     78  77  76     2.049982714242   112.17353797   237.91676632
 H     78  77  76     2.050069812269   114.51656050   115.59870816
 H     79  78  77     2.141735934760   103.04063093   255.56199406
 H     79  78  77     2.080930861591   113.77647103   143.12648436
 H     80  76  73     1.968764536549   109.15314126     4.24203791
 H     80  76  73     2.086757410860   108.65152193   117.68296265

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     78851
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    143166
          la=0 lb=0:  27598 shell pairs
          la=1 lb=0:  24978 shell pairs
          la=1 lb=1:   5684 shell pairs
          la=2 lb=0:   9095 shell pairs
          la=2 lb=1:   4052 shell pairs
          la=2 lb=2:    738 shell pairs
          la=3 lb=0:   4125 shell pairs
          la=3 lb=1:   1824 shell pairs
          la=3 lb=2:    616 shell pairs
          la=3 lb=3:    141 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=   2895.953729749689 Eh

SHARK setup successfully completed in   3.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 114.7 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            ....   2895.9537297497 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.425e-05
Time for diagonalization                   ...    0.256 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.320 sec
Total time needed                          ...    0.587 sec

Time for model grid setup =    0.968 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.9 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                  ...    46855
Total number of batches                      ...      787
Average number of points per batch           ...       59
Average number of grid points per atom       ...      521
UseSFitting                                  ... on

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

Total number of grid points                  ...    95418
Total number of batches                      ...     1535
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1060
UseSFitting                                  ... on

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

Total number of grid points                  ...   205687
Total number of batches                      ...     3254
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2285
UseSFitting                                  ... on

Time for X-Grid setup             =    4.582 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4111998689   0.000000000000 0.03486676  0.00042412  0.2228277 0.7000
  1  -1170.0549428551  -0.643742986223 0.02784322  0.00033984  0.1631870 0.7000
                               ***Turning on DIIS***
  2  -1170.4340099697  -0.379067114565 0.02012698  0.00022646  0.1209144 0.7000
  3  -1174.7909786195  -4.356968649853 0.04936160  0.00049180  0.0890785 0.0000
  4  -1170.9905397591   3.800438860446 0.00566695  0.00009185  0.0087121 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  -1171.23891468  -0.2483749196  0.001092  0.001092  0.002886  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20957963   0.0293350503  0.000384  0.000480  0.002385  0.000036
  7  -1171.20971316  -0.0001335275  0.000145  0.000322  0.001022  0.000015
  8  -1171.20973389  -0.0000207335  0.000056  0.000046  0.000277  0.000004
  9  -1171.20973525  -0.0000013618  0.000012  0.000013  0.000042  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.477142235 Eh
New exchange energy                            =   -177.477225633 Eh
Exchange energy change after final integration =     -0.000083399 Eh
Total energy after final integration           =  -1171.209818660 Eh
Final COS-X integration done in                =    40.657 sec

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

Total Energy       :        -1171.20981866 Eh          -31870.23942 eV

Components:
Nuclear Repulsion  :         2895.95372975 Eh           78802.90725 eV
Electronic Energy  :        -4067.16354841 Eh         -110673.14667 eV
One Electron Energy:        -7344.70372317 Eh         -199859.54897 eV
Two Electron Energy:         3277.54017476 Eh           89186.40230 eV
Max COSX asymmetry :            0.00000425 Eh               0.00012 eV

Virial components:
Potential Energy   :        -2341.60479871 Eh          -63718.30595 eV
Kinetic Energy     :         1170.39498005 Eh           31848.06653 eV
Virial Ratio       :            2.00069621


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

  Last Energy change         ...   -1.0276e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.9976e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.9153e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.8253e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.6091e-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     -11.220918      -305.3367 
   1   2.0000     -11.219836      -305.3073 
   2   2.0000     -11.219603      -305.3009 
   3   2.0000     -11.219083      -305.2868 
   4   2.0000     -11.217284      -305.2378 
   5   2.0000     -11.216784      -305.2242 
   6   2.0000     -11.216363      -305.2128 
   7   2.0000     -11.216192      -305.2081 
   8   2.0000     -11.215098      -305.1783 
   9   2.0000     -11.215017      -305.1761 
  10   2.0000     -11.213754      -305.1418 
  11   2.0000     -11.213378      -305.1315 
  12   2.0000     -11.212803      -305.1159 
  13   2.0000     -11.212288      -305.1019 
  14   2.0000     -11.211837      -305.0896 
  15   2.0000     -11.211326      -305.0757 
  16   2.0000     -11.210907      -305.0643 
  17   2.0000     -11.207525      -304.9723 
  18   2.0000     -11.207275      -304.9655 
  19   2.0000     -11.206081      -304.9330 
  20   2.0000     -11.205660      -304.9215 
  21   2.0000     -11.205053      -304.9050 
  22   2.0000     -11.204434      -304.8881 
  23   2.0000     -11.204314      -304.8849 
  24   2.0000     -11.204179      -304.8812 
  25   2.0000     -11.203125      -304.8525 
  26   2.0000     -11.202923      -304.8470 
  27   2.0000     -11.200481      -304.7806 
  28   2.0000     -11.198417      -304.7244 
  29   2.0000     -11.196612      -304.6753 
  30   2.0000      -1.118236       -30.4287 
  31   2.0000      -1.113089       -30.2887 
  32   2.0000      -1.108344       -30.1596 
  33   2.0000      -1.108174       -30.1550 
  34   2.0000      -1.105750       -30.0890 
  35   2.0000      -1.101010       -29.9600 
  36   2.0000      -0.979650       -26.6576 
  37   2.0000      -0.964889       -26.2560 
  38   2.0000      -0.963412       -26.2158 
  39   2.0000      -0.963268       -26.2119 
  40   2.0000      -0.961771       -26.1711 
  41   2.0000      -0.960875       -26.1467 
  42   2.0000      -0.957184       -26.0463 
  43   2.0000      -0.955086       -25.9892 
  44   2.0000      -0.954136       -25.9634 
  45   2.0000      -0.953219       -25.9384 
  46   2.0000      -0.950534       -25.8653 
  47   2.0000      -0.948858       -25.8197 
  48   2.0000      -0.778665       -21.1886 
  49   2.0000      -0.777986       -21.1701 
  50   2.0000      -0.775081       -21.0910 
  51   2.0000      -0.771409       -20.9911 
  52   2.0000      -0.770655       -20.9706 
  53   2.0000      -0.769842       -20.9485 
  54   2.0000      -0.765997       -20.8438 
  55   2.0000      -0.764071       -20.7914 
  56   2.0000      -0.760984       -20.7074 
  57   2.0000      -0.758372       -20.6363 
  58   2.0000      -0.755856       -20.5679 
  59   2.0000      -0.754729       -20.5372 
  60   2.0000      -0.663709       -18.0604 
  61   2.0000      -0.658780       -17.9263 
  62   2.0000      -0.656391       -17.8613 
  63   2.0000      -0.654788       -17.8177 
  64   2.0000      -0.651068       -17.7165 
  65   2.0000      -0.649049       -17.6615 
  66   2.0000      -0.643972       -17.5234 
  67   2.0000      -0.640321       -17.4240 
  68   2.0000      -0.639322       -17.3968 
  69   2.0000      -0.635147       -17.2832 
  70   2.0000      -0.634094       -17.2546 
  71   2.0000      -0.627593       -17.0777 
  72   2.0000      -0.581871       -15.8335 
  73   2.0000      -0.581408       -15.8209 
  74   2.0000      -0.577771       -15.7219 
  75   2.0000      -0.575196       -15.6519 
  76   2.0000      -0.574200       -15.6248 
  77   2.0000      -0.572229       -15.5711 
  78   2.0000      -0.568835       -15.4788 
  79   2.0000      -0.567658       -15.4468 
  80   2.0000      -0.566037       -15.4027 
  81   2.0000      -0.563732       -15.3399 
  82   2.0000      -0.558133       -15.1876 
  83   2.0000      -0.556255       -15.1365 
  84   2.0000      -0.495871       -13.4933 
  85   2.0000      -0.491561       -13.3760 
  86   2.0000      -0.487611       -13.2686 
  87   2.0000      -0.486854       -13.2480 
  88   2.0000      -0.484628       -13.1874 
  89   2.0000      -0.482996       -13.1430 
  90   2.0000      -0.481143       -13.0926 
  91   2.0000      -0.480483       -13.0746 
  92   2.0000      -0.478551       -13.0220 
  93   2.0000      -0.474199       -12.9036 
  94   2.0000      -0.472258       -12.8508 
  95   2.0000      -0.471329       -12.8255 
  96   2.0000      -0.469786       -12.7835 
  97   2.0000      -0.469280       -12.7698 
  98   2.0000      -0.467746       -12.7280 
  99   2.0000      -0.465643       -12.6708 
 100   2.0000      -0.463146       -12.6028 
 101   2.0000      -0.461037       -12.5454 
 102   2.0000      -0.460300       -12.5254 
 103   2.0000      -0.458446       -12.4749 
 104   2.0000      -0.457248       -12.4423 
 105   2.0000      -0.456000       -12.4084 
 106   2.0000      -0.454944       -12.3797 
 107   2.0000      -0.451129       -12.2758 
 108   2.0000      -0.442365       -12.0374 
 109   2.0000      -0.441871       -12.0239 
 110   2.0000      -0.441640       -12.0176 
 111   2.0000      -0.440005       -11.9732 
 112   2.0000      -0.439488       -11.9591 
 113   2.0000      -0.438162       -11.9230 
 114   2.0000      -0.437288       -11.8992 
 115   2.0000      -0.434386       -11.8202 
 116   2.0000      -0.431750       -11.7485 
 117   2.0000      -0.428665       -11.6646 
 118   2.0000      -0.425751       -11.5853 
 119   2.0000      -0.410674       -11.1750 
 120   0.0000       0.105766         2.8780 
 121   0.0000       0.120760         3.2860 
 122   0.0000       0.122435         3.3316 
 123   0.0000       0.135133         3.6772 
 124   0.0000       0.138271         3.7626 
 125   0.0000       0.140607         3.8261 
 126   0.0000       0.144704         3.9376 
 127   0.0000       0.153626         4.1804 
 128   0.0000       0.155296         4.2258 
 129   0.0000       0.156137         4.2487 
 130   0.0000       0.160624         4.3708 
 131   0.0000       0.162892         4.4325 
 132   0.0000       0.168555         4.5866 
 133   0.0000       0.170141         4.6298 
 134   0.0000       0.175004         4.7621 
 135   0.0000       0.177293         4.8244 
 136   0.0000       0.180100         4.9008 
 137   0.0000       0.180988         4.9249 
 138   0.0000       0.182212         4.9582 
 139   0.0000       0.186899         5.0858 
 140   0.0000       0.188181         5.1207 
 141   0.0000       0.190679         5.1887 
 142   0.0000       0.192743         5.2448 
 143   0.0000       0.194045         5.2802 
 144   0.0000       0.196103         5.3362 
 145   0.0000       0.202451         5.5090 
 146   0.0000       0.205160         5.5827 
 147   0.0000       0.206148         5.6096 
 148   0.0000       0.209206         5.6928 
 149   0.0000       0.210418         5.7258 
 150   0.0000       0.214507         5.8370 
 151   0.0000       0.215163         5.8549 
 152   0.0000       0.216775         5.8988 
 153   0.0000       0.217746         5.9252 
 154   0.0000       0.224971         6.1218 
 155   0.0000       0.227030         6.1778 
 156   0.0000       0.230569         6.2741 
 157   0.0000       0.233816         6.3625 
 158   0.0000       0.237597         6.4653 
 159   0.0000       0.239569         6.5190 
 160   0.0000       0.241237         6.5644 
 161   0.0000       0.248583         6.7643 
 162   0.0000       0.255516         6.9529 
 163   0.0000       0.260306         7.0833 
 164   0.0000       0.262155         7.1336 
 165   0.0000       0.264826         7.2063 
 166   0.0000       0.265858         7.2344 
 167   0.0000       0.266846         7.2612 
 168   0.0000       0.269207         7.3255 
 169   0.0000       0.272028         7.4022 
 170   0.0000       0.274376         7.4662 
 171   0.0000       0.277760         7.5582 
 172   0.0000       0.278459         7.5773 
 173   0.0000       0.280332         7.6282 
 174   0.0000       0.282125         7.6770 
 175   0.0000       0.284864         7.7515 
 176   0.0000       0.287720         7.8292 
 177   0.0000       0.288706         7.8561 
 178   0.0000       0.291885         7.9426 
 179   0.0000       0.292901         7.9702 
 180   0.0000       0.295227         8.0335 
 181   0.0000       0.297439         8.0937 
 182   0.0000       0.297769         8.1027 
 183   0.0000       0.302540         8.2325 
 184   0.0000       0.304219         8.2782 
 185   0.0000       0.306158         8.3310 
 186   0.0000       0.309777         8.4295 
 187   0.0000       0.313428         8.5288 
 188   0.0000       0.316411         8.6100 
 189   0.0000       0.317488         8.6393 
 190   0.0000       0.319499         8.6940 
 191   0.0000       0.320927         8.7329 
 192   0.0000       0.323807         8.8112 
 193   0.0000       0.327081         8.9003 
 194   0.0000       0.330128         8.9832 
 195   0.0000       0.332217         9.0401 
 196   0.0000       0.333924         9.0865 
 197   0.0000       0.334651         9.1063 
 198   0.0000       0.341860         9.3025 
 199   0.0000       0.343897         9.3579 
 200   0.0000       0.349448         9.5090 
 201   0.0000       0.351305         9.5595 
 202   0.0000       0.356339         9.6965 
 203   0.0000       0.357282         9.7221 
 204   0.0000       0.360113         9.7992 
 205   0.0000       0.362826         9.8730 
 206   0.0000       0.364377         9.9152 
 207   0.0000       0.366363         9.9692 
 208   0.0000       0.368633        10.0310 
 209   0.0000       0.374168        10.1816 
 210   0.0000       0.375760        10.2250 
 211   0.0000       0.379464        10.3257 
 212   0.0000       0.385447        10.4885 
 213   0.0000       0.387147        10.5348 
 214   0.0000       0.388453        10.5703 
 215   0.0000       0.392225        10.6730 
 216   0.0000       0.397761        10.8236 
 217   0.0000       0.399705        10.8765 
 218   0.0000       0.400949        10.9104 
 219   0.0000       0.409664        11.1475 
 220   0.0000       0.411446        11.1960 
 221   0.0000       0.414937        11.2910 
 222   0.0000       0.420334        11.4379 
 223   0.0000       0.423162        11.5148 
 224   0.0000       0.423863        11.5339 
 225   0.0000       0.426047        11.5933 
 226   0.0000       0.429680        11.6922 
 227   0.0000       0.432291        11.7632 
 228   0.0000       0.434067        11.8116 
 229   0.0000       0.437906        11.9160 
 230   0.0000       0.443984        12.0814 
 231   0.0000       0.445834        12.1318 
 232   0.0000       0.454351        12.3635 
 233   0.0000       0.459858        12.5134 
 234   0.0000       0.465238        12.6598 
 235   0.0000       0.474200        12.9036 
 236   0.0000       0.476078        12.9547 
 237   0.0000       0.477478        12.9928 
 238   0.0000       0.480426        13.0731 
 239   0.0000       0.484785        13.1917 
 240   0.0000       0.488430        13.2909 
 241   0.0000       0.491138        13.3645 
 242   0.0000       0.494993        13.4694 
 243   0.0000       0.496557        13.5120 
 244   0.0000       0.500496        13.6192 
 245   0.0000       0.504295        13.7226 
 246   0.0000       0.507045        13.7974 
 247   0.0000       0.510356        13.8875 
 248   0.0000       0.518066        14.0973 
 249   0.0000       0.520517        14.1640 
 250   0.0000       0.523507        14.2454 
 251   0.0000       0.525056        14.2875 
 252   0.0000       0.527856        14.3637 
 253   0.0000       0.529482        14.4079 
 254   0.0000       0.532211        14.4822 
 255   0.0000       0.534492        14.5443 
 256   0.0000       0.536610        14.6019 
 257   0.0000       0.539932        14.6923 
 258   0.0000       0.543967        14.8021 
 259   0.0000       0.544906        14.8277 
 260   0.0000       0.550892        14.9905 
 261   0.0000       0.555964        15.1285 
 262   0.0000       0.558262        15.1911 
 263   0.0000       0.560454        15.2507 
 264   0.0000       0.560862        15.2618 
 265   0.0000       0.566091        15.4041 
 266   0.0000       0.566583        15.4175 
 267   0.0000       0.567734        15.4488 
 268   0.0000       0.570212        15.5162 
 269   0.0000       0.571302        15.5459 
 270   0.0000       0.573874        15.6159 
 271   0.0000       0.576653        15.6915 
 272   0.0000       0.577336        15.7101 
 273   0.0000       0.578509        15.7420 
 274   0.0000       0.581981        15.8365 
 275   0.0000       0.583191        15.8694 
 276   0.0000       0.585796        15.9403 
 277   0.0000       0.586802        15.9677 
 278   0.0000       0.587959        15.9992 
 279   0.0000       0.590218        16.0606 
 280   0.0000       0.590824        16.0771 
 281   0.0000       0.593162        16.1408 
 282   0.0000       0.595592        16.2069 
 283   0.0000       0.599968        16.3260 
 284   0.0000       0.601266        16.3613 
 285   0.0000       0.601441        16.3660 
 286   0.0000       0.603609        16.4250 
 287   0.0000       0.605215        16.4687 
 288   0.0000       0.609794        16.5933 
 289   0.0000       0.609990        16.5987 
 290   0.0000       0.612875        16.6772 
 291   0.0000       0.615787        16.7564 
 292   0.0000       0.617226        16.7956 
 293   0.0000       0.617970        16.8158 
 294   0.0000       0.620950        16.8969 
 295   0.0000       0.621469        16.9110 
 296   0.0000       0.624841        17.0028 
 297   0.0000       0.625205        17.0127 
 298   0.0000       0.627197        17.0669 
 299   0.0000       0.630731        17.1631 
 300   0.0000       0.630778        17.1643 
 301   0.0000       0.634305        17.2603 
 302   0.0000       0.638280        17.3685 
 303   0.0000       0.639376        17.3983 
 304   0.0000       0.641009        17.4427 
 305   0.0000       0.642532        17.4842 
 306   0.0000       0.647304        17.6140 
 307   0.0000       0.648067        17.6348 
 308   0.0000       0.650109        17.6904 
 309   0.0000       0.653137        17.7728 
 310   0.0000       0.654792        17.8178 
 311   0.0000       0.658340        17.9143 
 312   0.0000       0.661835        18.0095 
 313   0.0000       0.663423        18.0527 
 314   0.0000       0.666928        18.1480 
 315   0.0000       0.668347        18.1867 
 316   0.0000       0.670743        18.2518 
 317   0.0000       0.670945        18.2573 
 318   0.0000       0.677337        18.4313 
 319   0.0000       0.678282        18.4570 
 320   0.0000       0.680238        18.5102 
 321   0.0000       0.681389        18.5415 
 322   0.0000       0.687684        18.7128 
 323   0.0000       0.690017        18.7763 
 324   0.0000       0.691127        18.8065 
 325   0.0000       0.692968        18.8566 
 326   0.0000       0.697672        18.9846 
 327   0.0000       0.699114        19.0238 
 328   0.0000       0.703284        19.1373 
 329   0.0000       0.705643        19.2015 
 330   0.0000       0.708080        19.2678 
 331   0.0000       0.710198        19.3255 
 332   0.0000       0.714153        19.4331 
 333   0.0000       0.717210        19.5163 
 334   0.0000       0.720091        19.5947 
 335   0.0000       0.722698        19.6656 
 336   0.0000       0.725161        19.7326 
 337   0.0000       0.726635        19.7728 
 338   0.0000       0.728663        19.8279 
 339   0.0000       0.733589        19.9620 
 340   0.0000       0.736791        20.0491 
 341   0.0000       0.739979        20.1359 
 342   0.0000       0.742015        20.1913 
 343   0.0000       0.746475        20.3126 
 344   0.0000       0.749440        20.3933 
 345   0.0000       0.750371        20.4186 
 346   0.0000       0.752244        20.4696 
 347   0.0000       0.755013        20.5449 
 348   0.0000       0.759057        20.6550 
 349   0.0000       0.763875        20.7861 
 350   0.0000       0.765579        20.8325 
 351   0.0000       0.770104        20.9556 
 352   0.0000       0.772001        21.0072 
 353   0.0000       0.781267        21.2593 
 354   0.0000       0.793678        21.5971 
 355   0.0000       0.797142        21.6913 
 356   0.0000       0.808647        22.0044 
 357   0.0000       0.811778        22.0896 
 358   0.0000       0.811859        22.0918 
 359   0.0000       0.814022        22.1507 
 360   0.0000       0.820656        22.3312 
 361   0.0000       0.823848        22.4180 
 362   0.0000       0.825880        22.4733 
 363   0.0000       0.829283        22.5659 
 364   0.0000       0.832809        22.6619 
 365   0.0000       0.839459        22.8428 
 366   0.0000       0.841929        22.9101 
 367   0.0000       0.846936        23.0463 
 368   0.0000       0.849260        23.1096 
 369   0.0000       0.854010        23.2388 
 370   0.0000       0.859226        23.3807 
 371   0.0000       0.860900        23.4263 
 372   0.0000       0.864117        23.5138 
 373   0.0000       0.867756        23.6128 
 374   0.0000       0.868939        23.6450 
 375   0.0000       0.878742        23.9118 
 376   0.0000       0.882633        24.0177 
 377   0.0000       0.887478        24.1495 
 378   0.0000       0.890413        24.2294 
 379   0.0000       0.892682        24.2911 
 380   0.0000       0.894769        24.3479 
 381   0.0000       0.903101        24.5746 
 382   0.0000       0.905996        24.6534 
 383   0.0000       0.913322        24.8528 
 384   0.0000       0.920204        25.0400 
 385   0.0000       0.931414        25.3451 
 386   0.0000       0.935466        25.4553 
 387   0.0000       0.937897        25.5215 
 388   0.0000       0.945355        25.7244 
 389   0.0000       0.953055        25.9340 
 390   0.0000       0.957974        26.0678 
 391   0.0000       0.966975        26.3127 
 392   0.0000       0.968907        26.3653 
 393   0.0000       0.980896        26.6915 
 394   0.0000       0.987684        26.8763 
 395   0.0000       0.998936        27.1824 
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 1047   0.0000       3.946389       107.3867 
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 1057   0.0000       4.021924       109.4421 
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 1063   0.0000       4.048046       110.1529 
 1064   0.0000       4.061374       110.5156 
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 1066   0.0000       4.072268       110.8120 
 1067   0.0000       4.073662       110.8500 
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 1069   0.0000       4.084730       111.1512 
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 1078   0.0000       4.152690       113.0004 
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 1080   0.0000       4.165631       113.3526 
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 1082   0.0000       4.181159       113.7751 
 1083   0.0000       4.194953       114.1505 
 1084   0.0000       4.197899       114.2306 
 1085   0.0000       4.200155       114.2920 
 1086   0.0000       4.201900       114.3395 
 1087   0.0000       4.205406       114.4349 
 1088   0.0000       4.209447       114.5449 
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 1090   0.0000       4.216539       114.7378 
 1091   0.0000       4.221030       114.8601 
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 1125   0.0000       4.369477       118.8995 
 1126   0.0000       4.370734       118.9337 
 1127   0.0000       4.373806       119.0173 
 1128   0.0000       4.383549       119.2824 
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 1133   0.0000       4.421154       120.3057 
 1134   0.0000       4.423763       120.3767 
 1135   0.0000       4.448072       121.0382 
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 1137   0.0000       4.459576       121.3512 
 1138   0.0000       4.475318       121.7796 
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 1140   0.0000       4.488752       122.1451 
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 1147   0.0000       4.520695       123.0144 
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 1149   0.0000       4.535647       123.4212 
 1150   0.0000       4.543754       123.6418 
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 1157   0.0000       4.571853       124.4064 
 1158   0.0000       4.576612       124.5359 
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 1160   0.0000       4.584176       124.7418 
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 1167   0.0000       4.641647       126.3056 
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 1176   0.0000       4.722034       128.4931 
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 1180   0.0000       4.740194       128.9872 
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 1186   0.0000       4.770880       129.8222 
 1187   0.0000       4.773072       129.8819 
 1188   0.0000       4.775925       129.9595 
 1189   0.0000       4.783060       130.1537 
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 1195   0.0000       4.830374       131.4411 
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 1197   0.0000       4.846914       131.8912 
 1198   0.0000       4.848314       131.9293 
 1199   0.0000       4.854356       132.0937 
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 1204   0.0000       4.922637       133.9518 
 1205   0.0000       4.940387       134.4348 
 1206   0.0000       4.949836       134.6919 
 1207   0.0000       4.973619       135.3390 
 1208   0.0000       4.975791       135.3982 
 1209   0.0000       4.997692       135.9941 
 1210   0.0000       5.003494       136.1520 
 1211   0.0000       5.030755       136.8938 
 1212   0.0000       5.034826       137.0046 
 1213   0.0000       5.056978       137.6074 
 1214   0.0000       5.070792       137.9833 
 1215   0.0000       5.074771       138.0915 
 1216   0.0000       5.083670       138.3337 
 1217   0.0000       5.096280       138.6768 
 1218   0.0000       5.099848       138.7739 
 1219   0.0000       5.114356       139.1687 
 1220   0.0000       5.126308       139.4939 
 1221   0.0000       5.130500       139.6080 
 1222   0.0000       5.152415       140.2043 
 1223   0.0000       5.176025       140.8468 
 1224   0.0000       5.210880       141.7953 
 1225   0.0000       5.212515       141.8397 
 1226   0.0000       5.222951       142.1237 
 1227   0.0000       5.238604       142.5497 
 1228   0.0000       5.246868       142.7745 
 1229   0.0000       5.247810       142.8002 
 1230   0.0000       5.252381       142.9245 
 1231   0.0000       5.252741       142.9344 
 1232   0.0000       5.262904       143.2109 
 1233   0.0000       5.264941       143.2663 
 1234   0.0000       5.269961       143.4029 
 1235   0.0000       5.273320       143.4943 
 1236   0.0000       5.277077       143.5966 
 1237   0.0000       5.282011       143.7308 
 1238   0.0000       5.285645       143.8297 
 1239   0.0000       5.287041       143.8677 
 1240   0.0000       5.290713       143.9676 
 1241   0.0000       5.297984       144.1655 
 1242   0.0000       5.298990       144.1929 
 1243   0.0000       5.321089       144.7942 
 1244   0.0000       5.331395       145.0746 
 1245   0.0000       5.346857       145.4954 
 1246   0.0000       5.363043       145.9358 
 1247   0.0000       5.368978       146.0973 
 1248   0.0000       5.380671       146.4155 
 1249   0.0000       5.382562       146.4670 
 1250   0.0000       5.388931       146.6403 
 1251   0.0000       5.399440       146.9262 
 1252   0.0000       5.414509       147.3363 
 1253   0.0000       5.422259       147.5472 
 1254   0.0000       5.427529       147.6906 
 1255   0.0000       5.431343       147.7943 
 1256   0.0000       5.435865       147.9174 
 1257   0.0000       5.441773       148.0782 
 1258   0.0000       5.457901       148.5170 
 1259   0.0000       5.463324       148.6646 
 1260   0.0000      23.284325       633.5987 
 1261   0.0000      23.296014       633.9168 
 1262   0.0000      23.312029       634.3526 
 1263   0.0000      23.323293       634.6591 
 1264   0.0000      23.345425       635.2613 
 1265   0.0000      23.402477       636.8138 
 1266   0.0000      23.525166       640.1523 
 1267   0.0000      23.531511       640.3250 
 1268   0.0000      23.549304       640.8092 
 1269   0.0000      23.568717       641.3374 
 1270   0.0000      23.573675       641.4723 
 1271   0.0000      23.579199       641.6226 
 1272   0.0000      23.591039       641.9448 
 1273   0.0000      23.603807       642.2922 
 1274   0.0000      23.619015       642.7061 
 1275   0.0000      23.623234       642.8209 
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 1279   0.0000      23.659579       643.8099 
 1280   0.0000      23.672381       644.1582 
 1281   0.0000      23.674419       644.2137 
 1282   0.0000      23.690689       644.6564 
 1283   0.0000      23.698452       644.8677 
 1284   0.0000      23.729362       645.7088 
 1285   0.0000      23.731229       645.7596 
 1286   0.0000      23.746455       646.1739 
 1287   0.0000      23.759518       646.5293 
 1288   0.0000      23.769115       646.7905 
 1289   0.0000      23.840517       648.7335 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.163905
   1 C :   -0.186909
   2 C :   -0.160662
   3 C :   -0.208685
   4 C :   -0.123703
   5 H :    0.093702
   6 H :    0.070878
   7 H :    0.062987
   8 H :    0.093787
   9 H :    0.096387
  10 H :    0.078675
  11 H :    0.091165
  12 H :    0.086474
  13 H :    0.097385
  14 H :    0.074243
  15 C :   -0.166782
  16 C :   -0.213016
  17 C :   -0.174849
  18 C :   -0.136046
  19 C :   -0.162973
  20 H :    0.076786
  21 H :    0.095246
  22 H :    0.093410
  23 H :    0.075518
  24 H :    0.087630
  25 H :    0.087448
  26 H :    0.105085
  27 H :    0.076401
  28 H :    0.071978
  29 H :    0.095428
  30 C :   -0.199098
  31 C :   -0.107291
  32 C :   -0.184113
  33 C :   -0.170846
  34 C :   -0.145011
  35 H :    0.081245
  36 H :    0.079969
  37 H :    0.076256
  38 H :    0.070926
  39 H :    0.073483
  40 H :    0.092764
  41 H :    0.082399
  42 H :    0.082780
  43 H :    0.084926
  44 H :    0.081554
  45 C :   -0.185364
  46 C :   -0.207714
  47 C :   -0.099810
  48 C :   -0.149650
  49 C :   -0.124352
  50 H :    0.062015
  51 H :    0.086783
  52 H :    0.075265
  53 H :    0.090045
  54 H :    0.082768
  55 H :    0.082649
  56 H :    0.077300
  57 H :    0.047827
  58 H :    0.089779
  59 H :    0.070371
  60 C :   -0.063551
  61 C :   -0.162443
  62 C :   -0.193364
  63 C :   -0.187937
  64 C :   -0.161203
  65 H :    0.088577
  66 H :   -0.007153
  67 H :    0.075007
  68 H :    0.094293
  69 H :    0.079044
  70 H :    0.087747
  71 H :    0.084137
  72 H :    0.090851
  73 H :    0.090580
  74 H :    0.076133
  75 C :   -0.156901
  76 C :   -0.164726
  77 C :   -0.133610
  78 C :   -0.192003
  79 C :   -0.106852
  80 H :    0.072960
  81 H :    0.074076
  82 H :    0.083866
  83 H :    0.085625
  84 H :    0.079511
  85 H :    0.080338
  86 H :    0.077914
  87 H :    0.083191
  88 H :    0.065193
  89 H :    0.049762
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.260311
   1 C :   -0.262883
   2 C :   -0.245603
   3 C :   -0.245240
   4 C :   -0.211068
   5 H :    0.126356
   6 H :    0.127144
   7 H :    0.131032
   8 H :    0.120555
   9 H :    0.112480
  10 H :    0.128946
  11 H :    0.118919
  12 H :    0.126592
  13 H :    0.114976
  14 H :    0.115616
  15 C :   -0.247693
  16 C :   -0.237057
  17 C :   -0.241486
  18 C :   -0.250134
  19 C :   -0.236448
  20 H :    0.113681
  21 H :    0.122660
  22 H :    0.125762
  23 H :    0.111778
  24 H :    0.127579
  25 H :    0.116356
  26 H :    0.118637
  27 H :    0.121801
  28 H :    0.132347
  29 H :    0.116761
  30 C :   -0.233411
  31 C :   -0.264949
  32 C :   -0.264807
  33 C :   -0.246320
  34 C :   -0.221886
  35 H :    0.114290
  36 H :    0.112100
  37 H :    0.124273
  38 H :    0.132503
  39 H :    0.130849
  40 H :    0.134443
  41 H :    0.130756
  42 H :    0.120373
  43 H :    0.117249
  44 H :    0.114114
  45 C :   -0.232493
  46 C :   -0.239679
  47 C :   -0.228023
  48 C :   -0.256036
  49 C :   -0.246231
  50 H :    0.115470
  51 H :    0.119630
  52 H :    0.121230
  53 H :    0.109376
  54 H :    0.122356
  55 H :    0.122421
  56 H :    0.126158
  57 H :    0.114802
  58 H :    0.124932
  59 H :    0.127506
  60 C :   -0.253542
  61 C :   -0.236741
  62 C :   -0.236184
  63 C :   -0.245668
  64 C :   -0.239103
  65 H :    0.110784
  66 H :    0.130492
  67 H :    0.116294
  68 H :    0.124036
  69 H :    0.125562
  70 H :    0.118288
  71 H :    0.124233
  72 H :    0.118238
  73 H :    0.119784
  74 H :    0.127846
  75 C :   -0.256903
  76 C :   -0.227317
  77 C :   -0.246609
  78 C :   -0.241825
  79 C :   -0.256668
  80 H :    0.131320
  81 H :    0.115947
  82 H :    0.125693
  83 H :    0.127001
  84 H :    0.122395
  85 H :    0.118846
  86 H :    0.131735
  87 H :    0.118431
  88 H :    0.114274
  89 H :    0.126310

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.763584  s :     2.763584
      pz      :     1.027490  p :     3.021500
      px      :     0.991265
      py      :     1.002745
      dz2     :     0.098612  d :     0.430072
      dxz     :     0.119163
      dyz     :     0.078442
      dx2y2   :     0.079422
      dxy     :     0.054434
      f0      :     0.007561  f :     0.045154
      f+1     :     0.007515
      f-1     :     0.011448
      f+2     :     0.005489
      f-2     :     0.003789
      f+3     :     0.006485
      f-3     :     0.002867
  1 C s       :     2.762060  s :     2.762060
      pz      :     1.029301  p :     3.028650
      px      :     1.006514
      py      :     0.992836
      dz2     :     0.094577  d :     0.426929
      dxz     :     0.077565
      dyz     :     0.115472
      dx2y2   :     0.090079
      dxy     :     0.049235
      f0      :     0.008275  f :     0.045245
      f+1     :     0.009581
      f-1     :     0.007172
      f+2     :     0.005073
      f-2     :     0.006731
      f+3     :     0.004825
      f-3     :     0.003588
  2 C s       :     2.778543  s :     2.778543
      pz      :     1.012117  p :     3.030805
      px      :     1.008707
      py      :     1.009981
      dz2     :     0.073745  d :     0.396016
      dxz     :     0.105829
      dyz     :     0.078731
      dx2y2   :     0.052212
      dxy     :     0.085499
      f0      :     0.007237  f :     0.040238
      f+1     :     0.005130
      f-1     :     0.006891
      f+2     :     0.005449
      f-2     :     0.005074
      f+3     :     0.003721
      f-3     :     0.006736
  3 C s       :     2.788333  s :     2.788333
      pz      :     1.012632  p :     3.026034
      px      :     1.021253
      py      :     0.992149
      dz2     :     0.104137  d :     0.392831
      dxz     :     0.057215
      dyz     :     0.091439
      dx2y2   :     0.047390
      dxy     :     0.092651
      f0      :     0.006718  f :     0.038042
      f+1     :     0.006474
      f-1     :     0.006088
      f+2     :     0.005532
      f-2     :     0.006556
      f+3     :     0.003568
      f-3     :     0.003106
  4 C s       :     2.781921  s :     2.781921
      pz      :     1.012462  p :     3.029489
      px      :     1.014429
      py      :     1.002598
      dz2     :     0.077455  d :     0.362867
      dxz     :     0.051669
      dyz     :     0.078103
      dx2y2   :     0.072285
      dxy     :     0.083355
      f0      :     0.003684  f :     0.036792
      f+1     :     0.005407
      f-1     :     0.006667
      f+2     :     0.005223
      f-2     :     0.005924
      f+3     :     0.003861
      f-3     :     0.006026
  5 H s       :     0.820685  s :     0.820685
      pz      :     0.015145  p :     0.052959
      px      :     0.026266
      py      :     0.011548
  6 H s       :     0.813034  s :     0.813034
      pz      :     0.013024  p :     0.059822
      px      :     0.017086
      py      :     0.029711
  7 H s       :     0.815661  s :     0.815661
      pz      :     0.016341  p :     0.053308
      px      :     0.013722
      py      :     0.023245
  8 H s       :     0.819153  s :     0.819153
      pz      :     0.013369  p :     0.060292
      px      :     0.033678
      py      :     0.013245
  9 H s       :     0.827982  s :     0.827982
      pz      :     0.025153  p :     0.059539
      px      :     0.021115
      py      :     0.013271
 10 H s       :     0.814556  s :     0.814556
      pz      :     0.012633  p :     0.056498
      px      :     0.022858
      py      :     0.021006
 11 H s       :     0.826016  s :     0.826016
      pz      :     0.010421  p :     0.055065
      px      :     0.028798
      py      :     0.015846
 12 H s       :     0.815805  s :     0.815805
      pz      :     0.012724  p :     0.057602
      px      :     0.019811
      py      :     0.025067
 13 H s       :     0.823499  s :     0.823499
      pz      :     0.013678  p :     0.061525
      px      :     0.030885
      py      :     0.016963
 14 H s       :     0.817690  s :     0.817690
      pz      :     0.029050  p :     0.066694
      px      :     0.018419
      py      :     0.019225
 15 C s       :     2.795100  s :     2.795100
      pz      :     0.997791  p :     3.023461
      px      :     1.011497
      py      :     1.014173
      dz2     :     0.085958  d :     0.391693
      dxz     :     0.098343
      dyz     :     0.057957
      dx2y2   :     0.073949
      dxy     :     0.075486
      f0      :     0.006457  f :     0.037439
      f+1     :     0.004190
      f-1     :     0.008088
      f+2     :     0.005390
      f-2     :     0.004025
      f+3     :     0.005437
      f-3     :     0.003852
 16 C s       :     2.790441  s :     2.790441
      pz      :     1.007122  p :     3.032853
      px      :     1.007366
      py      :     1.018366
      dz2     :     0.086114  d :     0.377229
      dxz     :     0.065642
      dyz     :     0.089095
      dx2y2   :     0.075976
      dxy     :     0.060402
      f0      :     0.006545  f :     0.036534
      f+1     :     0.008397
      f-1     :     0.004202
      f+2     :     0.005361
      f-2     :     0.003936
      f+3     :     0.002921
      f-3     :     0.005173
 17 C s       :     2.767068  s :     2.767068
      pz      :     1.007374  p :     3.034398
      px      :     1.017556
      py      :     1.009467
      dz2     :     0.081038  d :     0.399267
      dxz     :     0.088906
      dyz     :     0.081262
      dx2y2   :     0.062312
      dxy     :     0.085750
      f0      :     0.006049  f :     0.040753
      f+1     :     0.007327
      f-1     :     0.005448
      f+2     :     0.004984
      f-2     :     0.006259
      f+3     :     0.007592
      f-3     :     0.003095
 18 C s       :     2.760976  s :     2.760976
      pz      :     1.008235  p :     3.034979
      px      :     1.011088
      py      :     1.015655
      dz2     :     0.116982  d :     0.411917
      dxz     :     0.085106
      dyz     :     0.064612
      dx2y2   :     0.066363
      dxy     :     0.078854
      f0      :     0.006412  f :     0.042262
      f+1     :     0.007595
      f-1     :     0.008299
      f+2     :     0.005375
      f-2     :     0.007711
      f+3     :     0.002308
      f-3     :     0.004562
 19 C s       :     2.784144  s :     2.784144
      pz      :     1.002988  p :     3.018115
      px      :     1.003313
      py      :     1.011813
      dz2     :     0.067072  d :     0.395209
      dxz     :     0.109858
      dyz     :     0.075824
      dx2y2   :     0.052328
      dxy     :     0.090127
      f0      :     0.008262  f :     0.038981
      f+1     :     0.004538
      f-1     :     0.005586
      f+2     :     0.004201
      f-2     :     0.005726
      f+3     :     0.003907
      f-3     :     0.006759
 20 H s       :     0.827916  s :     0.827916
      pz      :     0.011873  p :     0.058404
      px      :     0.016513
      py      :     0.030017
 21 H s       :     0.826359  s :     0.826359
      pz      :     0.018569  p :     0.050981
      px      :     0.022595
      py      :     0.009818
 22 H s       :     0.820178  s :     0.820178
      pz      :     0.011441  p :     0.054061
      px      :     0.029041
      py      :     0.013578
 23 H s       :     0.827958  s :     0.827958
      pz      :     0.018355  p :     0.060264
      px      :     0.013495
      py      :     0.028414
 24 H s       :     0.815439  s :     0.815439
      pz      :     0.013784  p :     0.056982
      px      :     0.015624
      py      :     0.027573
 25 H s       :     0.820722  s :     0.820722
      pz      :     0.027896  p :     0.062922
      px      :     0.017183
      py      :     0.017843
 26 H s       :     0.820934  s :     0.820934
      pz      :     0.012199  p :     0.060429
      px      :     0.014985
      py      :     0.033245
 27 H s       :     0.815551  s :     0.815551
      pz      :     0.014632  p :     0.062648
      px      :     0.027476
      py      :     0.020540
 28 H s       :     0.814734  s :     0.814734
      pz      :     0.012754  p :     0.052919
      px      :     0.020953
      py      :     0.019212
 29 H s       :     0.821584  s :     0.821584
      pz      :     0.022918  p :     0.061656
      px      :     0.023357
      py      :     0.015381
 30 C s       :     2.779253  s :     2.779253
      pz      :     1.024086  p :     3.027650
      px      :     1.009127
      py      :     0.994437
      dz2     :     0.048212  d :     0.387101
      dxz     :     0.065068
      dyz     :     0.100755
      dx2y2   :     0.084113
      dxy     :     0.088953
      f0      :     0.003907  f :     0.039407
      f+1     :     0.004428
      f-1     :     0.004206
      f+2     :     0.005348
      f-2     :     0.005096
      f+3     :     0.007939
      f-3     :     0.008483
 31 C s       :     2.764278  s :     2.764278
      pz      :     1.003067  p :     3.018203
      px      :     1.003279
      py      :     1.011858
      dz2     :     0.113680  d :     0.437511
      dxz     :     0.048352
      dyz     :     0.060135
      dx2y2   :     0.083456
      dxy     :     0.131888
      f0      :     0.006278  f :     0.044957
      f+1     :     0.002344
      f-1     :     0.005504
      f+2     :     0.006298
      f-2     :     0.007866
      f+3     :     0.010162
      f-3     :     0.006505
 32 C s       :     2.774881  s :     2.774881
      pz      :     0.998571  p :     3.014331
      px      :     0.997873
      py      :     1.017888
      dz2     :     0.074641  d :     0.430186
      dxz     :     0.092045
      dyz     :     0.069339
      dx2y2   :     0.084161
      dxy     :     0.110000
      f0      :     0.004365  f :     0.045408
      f+1     :     0.004294
      f-1     :     0.007062
      f+2     :     0.005098
      f-2     :     0.006891
      f+3     :     0.010880
      f-3     :     0.006817
 33 C s       :     2.773076  s :     2.773076
      pz      :     1.005710  p :     3.027626
      px      :     1.015536
      py      :     1.006380
      dz2     :     0.061999  d :     0.403343
      dxz     :     0.059344
      dyz     :     0.083088
      dx2y2   :     0.101633
      dxy     :     0.097279
      f0      :     0.006063  f :     0.042275
      f+1     :     0.003147
      f-1     :     0.003070
      f+2     :     0.006252
      f-2     :     0.005811
      f+3     :     0.009463
      f-3     :     0.008468
 34 C s       :     2.779583  s :     2.779583
      pz      :     1.028689  p :     3.029360
      px      :     1.001733
      py      :     0.998938
      dz2     :     0.038781  d :     0.375017
      dxz     :     0.094410
      dyz     :     0.063844
      dx2y2   :     0.083779
      dxy     :     0.094203
      f0      :     0.002738  f :     0.037926
      f+1     :     0.004483
      f-1     :     0.005829
      f+2     :     0.003663
      f-2     :     0.005148
      f+3     :     0.006741
      f-3     :     0.009325
 35 H s       :     0.824247  s :     0.824247
      pz      :     0.030663  p :     0.061463
      px      :     0.014933
      py      :     0.015867
 36 H s       :     0.827212  s :     0.827212
      pz      :     0.023528  p :     0.060688
      px      :     0.013452
      py      :     0.023708
 37 H s       :     0.816716  s :     0.816716
      pz      :     0.014345  p :     0.059010
      px      :     0.021248
      py      :     0.023417
 38 H s       :     0.812381  s :     0.812381
      pz      :     0.031619  p :     0.055116
      px      :     0.012429
      py      :     0.011068
 39 H s       :     0.819025  s :     0.819025
      pz      :     0.026813  p :     0.050126
      px      :     0.012390
      py      :     0.010923
 40 H s       :     0.816013  s :     0.816013
      pz      :     0.015815  p :     0.049544
      px      :     0.018027
      py      :     0.015702
 41 H s       :     0.816601  s :     0.816601
      pz      :     0.029893  p :     0.052643
      px      :     0.010725
      py      :     0.012026
 42 H s       :     0.818057  s :     0.818057
      pz      :     0.022552  p :     0.061571
      px      :     0.013669
      py      :     0.025350
 43 H s       :     0.821929  s :     0.821929
      pz      :     0.026793  p :     0.060822
      px      :     0.018910
      py      :     0.015120
 44 H s       :     0.822190  s :     0.822190
      pz      :     0.025883  p :     0.063696
      px      :     0.022483
      py      :     0.015331
 45 C s       :     2.806927  s :     2.806927
      pz      :     0.999010  p :     3.018401
      px      :     1.019066
      py      :     1.000325
      dz2     :     0.072744  d :     0.371256
      dxz     :     0.078118
      dyz     :     0.081732
      dx2y2   :     0.073519
      dxy     :     0.065143
      f0      :     0.007117  f :     0.035909
      f+1     :     0.003919
      f-1     :     0.005817
      f+2     :     0.005626
      f-2     :     0.003871
      f+3     :     0.005953
      f-3     :     0.003608
 46 C s       :     2.773838  s :     2.773838
      pz      :     1.005305  p :     3.039491
      px      :     1.033217
      py      :     1.000969
      dz2     :     0.076876  d :     0.387179
      dxz     :     0.085800
      dyz     :     0.096824
      dx2y2   :     0.065382
      dxy     :     0.062297
      f0      :     0.008021  f :     0.039170
      f+1     :     0.004123
      f-1     :     0.007374
      f+2     :     0.005092
      f-2     :     0.005335
      f+3     :     0.005177
      f-3     :     0.004048
 47 C s       :     2.765560  s :     2.765560
      pz      :     1.004253  p :     3.034581
      px      :     1.019784
      py      :     1.010544
      dz2     :     0.101879  d :     0.386605
      dxz     :     0.060790
      dyz     :     0.092926
      dx2y2   :     0.040616
      dxy     :     0.090394
      f0      :     0.005810  f :     0.041277
      f+1     :     0.007077
      f-1     :     0.009580
      f+2     :     0.005917
      f-2     :     0.004680
      f+3     :     0.002336
      f-3     :     0.005878
 48 C s       :     2.765583  s :     2.765583
      pz      :     0.996622  p :     3.027784
      px      :     1.016853
      py      :     1.014310
      dz2     :     0.060400  d :     0.419578
      dxz     :     0.113619
      dyz     :     0.097777
      dx2y2   :     0.088395
      dxy     :     0.059387
      f0      :     0.006019  f :     0.043091
      f+1     :     0.002091
      f-1     :     0.011585
      f+2     :     0.006406
      f-2     :     0.005533
      f+3     :     0.008136
      f-3     :     0.003321
 49 C s       :     2.787078  s :     2.787078
      pz      :     1.004293  p :     3.020616
      px      :     1.006927
      py      :     1.009395
      dz2     :     0.110536  d :     0.398364
      dxz     :     0.058533
      dyz     :     0.092120
      dx2y2   :     0.059101
      dxy     :     0.078074
      f0      :     0.006445  f :     0.040173
      f+1     :     0.006263
      f-1     :     0.008425
      f+2     :     0.005862
      f-2     :     0.005954
      f+3     :     0.004004
      f-3     :     0.003220
 50 H s       :     0.827744  s :     0.827744
      pz      :     0.022195  p :     0.056786
      px      :     0.021389
      py      :     0.013203
 51 H s       :     0.829123  s :     0.829123
      pz      :     0.011845  p :     0.051248
      px      :     0.028187
      py      :     0.011215
 52 H s       :     0.817427  s :     0.817427
      pz      :     0.015873  p :     0.061343
      px      :     0.029930
      py      :     0.015539
 53 H s       :     0.824573  s :     0.824573
      pz      :     0.021893  p :     0.066051
      px      :     0.025294
      py      :     0.018864
 54 H s       :     0.815059  s :     0.815059
      pz      :     0.015402  p :     0.062586
      px      :     0.028536
      py      :     0.018647
 55 H s       :     0.813932  s :     0.813932
      pz      :     0.014518  p :     0.063647
      px      :     0.030629
      py      :     0.018500
 56 H s       :     0.820032  s :     0.820032
      pz      :     0.019093  p :     0.053810
      px      :     0.023709
      py      :     0.011009
 57 H s       :     0.822294  s :     0.822294
      pz      :     0.021630  p :     0.062905
      px      :     0.028333
      py      :     0.012941
 58 H s       :     0.820230  s :     0.820230
      pz      :     0.011847  p :     0.054839
      px      :     0.018986
      py      :     0.024006
 59 H s       :     0.819602  s :     0.819602
      pz      :     0.011476  p :     0.052891
      px      :     0.029603
      py      :     0.011812
 60 C s       :     2.766832  s :     2.766832
      pz      :     1.009807  p :     3.029353
      px      :     1.014509
      py      :     1.005036
      dz2     :     0.090913  d :     0.415424
      dxz     :     0.115177
      dyz     :     0.051607
      dx2y2   :     0.078304
      dxy     :     0.079421
      f0      :     0.008083  f :     0.041933
      f+1     :     0.005671
      f-1     :     0.006962
      f+2     :     0.004494
      f-2     :     0.005955
      f+3     :     0.006956
      f-3     :     0.003813
 61 C s       :     2.784098  s :     2.784098
      pz      :     0.996072  p :     3.024857
      px      :     1.017680
      py      :     1.011105
      dz2     :     0.070844  d :     0.388054
      dxz     :     0.089955
      dyz     :     0.086460
      dx2y2   :     0.073847
      dxy     :     0.066948
      f0      :     0.009133  f :     0.039733
      f+1     :     0.005400
      f-1     :     0.004581
      f+2     :     0.004180
      f-2     :     0.005925
      f+3     :     0.004965
      f-3     :     0.005547
 62 C s       :     2.785689  s :     2.785689
      pz      :     1.001523  p :     3.026485
      px      :     1.003039
      py      :     1.021922
      dz2     :     0.108799  d :     0.385100
      dxz     :     0.075516
      dyz     :     0.066119
      dx2y2   :     0.094777
      dxy     :     0.039891
      f0      :     0.005599  f :     0.038910
      f+1     :     0.009240
      f-1     :     0.006979
      f+2     :     0.004882
      f-2     :     0.005154
      f+3     :     0.002009
      f-3     :     0.005046
 63 C s       :     2.772164  s :     2.772164
      pz      :     1.007592  p :     3.037818
      px      :     1.013401
      py      :     1.016825
      dz2     :     0.057890  d :     0.395259
      dxz     :     0.094824
      dyz     :     0.097204
      dx2y2   :     0.062664
      dxy     :     0.082678
      f0      :     0.006122  f :     0.040426
      f+1     :     0.008663
      f-1     :     0.004166
      f+2     :     0.005008
      f-2     :     0.005766
      f+3     :     0.007729
      f-3     :     0.002972
 64 C s       :     2.790236  s :     2.790236
      pz      :     1.009570  p :     3.008841
      px      :     0.995349
      py      :     1.003922
      dz2     :     0.105734  d :     0.400218
      dxz     :     0.088533
      dyz     :     0.064116
      dx2y2   :     0.042688
      dxy     :     0.099147
      f0      :     0.006854  f :     0.039808
      f+1     :     0.008464
      f-1     :     0.006338
      f+2     :     0.006318
      f-2     :     0.005196
      f+3     :     0.003234
      f-3     :     0.003405
 65 H s       :     0.822852  s :     0.822852
      pz      :     0.025887  p :     0.066364
      px      :     0.025473
      py      :     0.015004
 66 H s       :     0.815003  s :     0.815003
      pz      :     0.011662  p :     0.054505
      px      :     0.014549
      py      :     0.028294
 67 H s       :     0.820835  s :     0.820835
      pz      :     0.017336  p :     0.062871
      px      :     0.026715
      py      :     0.018820
 68 H s       :     0.824892  s :     0.824892
      pz      :     0.014414  p :     0.051072
      px      :     0.010866
      py      :     0.025792
 69 H s       :     0.820643  s :     0.820643
      pz      :     0.011141  p :     0.053795
      px      :     0.029896
      py      :     0.012758
 70 H s       :     0.821925  s :     0.821925
      pz      :     0.013672  p :     0.059787
      px      :     0.012516
      py      :     0.033598
 71 H s       :     0.818059  s :     0.818059
      pz      :     0.016298  p :     0.057708
      px      :     0.015491
      py      :     0.025919
 72 H s       :     0.819080  s :     0.819080
      pz      :     0.023244  p :     0.062682
      px      :     0.017011
      py      :     0.022427
 73 H s       :     0.822876  s :     0.822876
      pz      :     0.013033  p :     0.057340
      px      :     0.013996
      py      :     0.030311
 74 H s       :     0.825056  s :     0.825056
      pz      :     0.009542  p :     0.047098
      px      :     0.020453
      py      :     0.017103
 75 C s       :     2.754346  s :     2.754346
      pz      :     1.009231  p :     3.022849
      px      :     1.021967
      py      :     0.991652
      dz2     :     0.113921  d :     0.433603
      dxz     :     0.080289
      dyz     :     0.044450
      dx2y2   :     0.099625
      dxy     :     0.095318
      f0      :     0.004680  f :     0.046104
      f+1     :     0.006783
      f-1     :     0.004926
      f+2     :     0.007736
      f-2     :     0.007032
      f+3     :     0.007420
      f-3     :     0.007527
 76 C s       :     2.778403  s :     2.778403
      pz      :     1.007701  p :     3.016110
      px      :     0.999596
      py      :     1.008812
      dz2     :     0.060214  d :     0.392128
      dxz     :     0.092854
      dyz     :     0.093437
      dx2y2   :     0.061056
      dxy     :     0.084567
      f0      :     0.006808  f :     0.040676
      f+1     :     0.005628
      f-1     :     0.004939
      f+2     :     0.006555
      f-2     :     0.005540
      f+3     :     0.005027
      f-3     :     0.006180
 77 C s       :     2.765755  s :     2.765755
      pz      :     1.007091  p :     3.027648
      px      :     1.014684
      py      :     1.005874
      dz2     :     0.107076  d :     0.409796
      dxz     :     0.090435
      dyz     :     0.033121
      dx2y2   :     0.109179
      dxy     :     0.069984
      f0      :     0.004961  f :     0.043410
      f+1     :     0.006007
      f-1     :     0.005063
      f+2     :     0.006606
      f-2     :     0.007262
      f+3     :     0.005348
      f-3     :     0.008164
 78 C s       :     2.774933  s :     2.774933
      pz      :     1.005591  p :     3.007819
      px      :     1.003276
      py      :     0.998951
      dz2     :     0.055520  d :     0.417393
      dxz     :     0.107392
      dyz     :     0.071944
      dx2y2   :     0.085266
      dxy     :     0.097271
      f0      :     0.003825  f :     0.041679
      f+1     :     0.006400
      f-1     :     0.005252
      f+2     :     0.005018
      f-2     :     0.006314
      f+3     :     0.009403
      f-3     :     0.005466
 79 C s       :     2.752177  s :     2.752177
      pz      :     1.009915  p :     3.032014
      px      :     1.029397
      py      :     0.992702
      dz2     :     0.056175  d :     0.426411
      dxz     :     0.105669
      dyz     :     0.089215
      dx2y2   :     0.108093
      dxy     :     0.067260
      f0      :     0.004622  f :     0.046066
      f+1     :     0.009178
      f-1     :     0.004493
      f+2     :     0.006831
      f-2     :     0.005199
      f+3     :     0.005843
      f-3     :     0.009900
 80 H s       :     0.813870  s :     0.813870
      pz      :     0.011618  p :     0.054810
      px      :     0.013630
      py      :     0.029561
 81 H s       :     0.819023  s :     0.819023
      pz      :     0.034601  p :     0.065030
      px      :     0.014588
      py      :     0.015841
 82 H s       :     0.818484  s :     0.818484
      pz      :     0.020782  p :     0.055823
      px      :     0.013984
      py      :     0.021056
 83 H s       :     0.818426  s :     0.818426
      pz      :     0.015553  p :     0.054573
      px      :     0.022860
      py      :     0.016161
 84 H s       :     0.818802  s :     0.818802
      pz      :     0.012633  p :     0.058803
      px      :     0.012686
      py      :     0.033484
 85 H s       :     0.822067  s :     0.822067
      pz      :     0.031681  p :     0.059087
      px      :     0.013674
      py      :     0.013731
 86 H s       :     0.816277  s :     0.816277
      pz      :     0.014735  p :     0.051989
      px      :     0.014555
      py      :     0.022698
 87 H s       :     0.824592  s :     0.824592
      pz      :     0.025982  p :     0.056977
      px      :     0.018601
      py      :     0.012394
 88 H s       :     0.818481  s :     0.818481
      pz      :     0.027559  p :     0.067245
      px      :     0.024862
      py      :     0.014824
 89 H s       :     0.818033  s :     0.818033
      pz      :     0.016343  p :     0.055656
      px      :     0.011995
      py      :     0.027318


                      *****************************
                      * 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      6.1639     6.0000    -0.1639     3.8967     3.8967     0.0000
  1 C      6.1869     6.0000    -0.1869     3.8755     3.8755     0.0000
  2 C      6.1607     6.0000    -0.1607     3.8439     3.8439     0.0000
  3 C      6.2087     6.0000    -0.2087     3.8920     3.8920     0.0000
  4 C      6.1237     6.0000    -0.1237     3.9137     3.9137    -0.0000
  5 H      0.9063     1.0000     0.0937     0.9695     0.9695     0.0000
  6 H      0.9291     1.0000     0.0709     0.9730     0.9730    -0.0000
  7 H      0.9370     1.0000     0.0630     0.9806     0.9806     0.0000
  8 H      0.9062     1.0000     0.0938     0.9744     0.9744    -0.0000
  9 H      0.9036     1.0000     0.0964     0.9664     0.9664    -0.0000
 10 H      0.9213     1.0000     0.0787     0.9735     0.9735     0.0000
 11 H      0.9088     1.0000     0.0912     0.9778     0.9778     0.0000
 12 H      0.9135     1.0000     0.0865     0.9693     0.9693     0.0000
 13 H      0.9026     1.0000     0.0974     0.9720     0.9720    -0.0000
 14 H      0.9258     1.0000     0.0742     0.9874     0.9874     0.0000
 15 C      6.1668     6.0000    -0.1668     3.8595     3.8595     0.0000
 16 C      6.2130     6.0000    -0.2130     3.8760     3.8760     0.0000
 17 C      6.1748     6.0000    -0.1748     3.9002     3.9002    -0.0000
 18 C      6.1360     6.0000    -0.1360     3.8955     3.8955    -0.0000
 19 C      6.1630     6.0000    -0.1630     3.8994     3.8994    -0.0000
 20 H      0.9232     1.0000     0.0768     0.9722     0.9722     0.0000
 21 H      0.9048     1.0000     0.0952     0.9708     0.9708     0.0000
 22 H      0.9066     1.0000     0.0934     0.9694     0.9694     0.0000
 23 H      0.9245     1.0000     0.0755     0.9712     0.9712     0.0000
 24 H      0.9124     1.0000     0.0876     0.9751     0.9751    -0.0000
 25 H      0.9126     1.0000     0.0874     0.9773     0.9773    -0.0000
 26 H      0.8949     1.0000     0.1051     0.9692     0.9692    -0.0000
 27 H      0.9236     1.0000     0.0764     0.9723     0.9723    -0.0000
 28 H      0.9280     1.0000     0.0720     0.9776     0.9776    -0.0000
 29 H      0.9046     1.0000     0.0954     0.9791     0.9791     0.0000
 30 C      6.1991     6.0000    -0.1991     3.8892     3.8892     0.0000
 31 C      6.1073     6.0000    -0.1073     3.8734     3.8734     0.0000
 32 C      6.1841     6.0000    -0.1841     3.9094     3.9094    -0.0000
 33 C      6.1708     6.0000    -0.1708     3.9032     3.9032     0.0000
 34 C      6.1450     6.0000    -0.1450     3.8952     3.8952    -0.0000
 35 H      0.9188     1.0000     0.0812     0.9773     0.9773     0.0000
 36 H      0.9200     1.0000     0.0800     0.9746     0.9746    -0.0000
 37 H      0.9237     1.0000     0.0763     0.9784     0.9784     0.0000
 38 H      0.9291     1.0000     0.0709     0.9780     0.9780     0.0000
 39 H      0.9265     1.0000     0.0735     0.9745     0.9745    -0.0000
 40 H      0.9072     1.0000     0.0928     0.9725     0.9725    -0.0000
 41 H      0.9176     1.0000     0.0824     0.9758     0.9758     0.0000
 42 H      0.9172     1.0000     0.0828     0.9792     0.9792    -0.0000
 43 H      0.9151     1.0000     0.0849     0.9791     0.9791    -0.0000
 44 H      0.9184     1.0000     0.0816     0.9787     0.9787    -0.0000
 45 C      6.1854     6.0000    -0.1854     3.8805     3.8805    -0.0000
 46 C      6.2077     6.0000    -0.2077     3.8702     3.8702    -0.0000
 47 C      6.0998     6.0000    -0.0998     3.8886     3.8886    -0.0000
 48 C      6.1496     6.0000    -0.1496     3.9229     3.9229    -0.0000
 49 C      6.1244     6.0000    -0.1244     3.8993     3.8993     0.0000
 50 H      0.9380     1.0000     0.0620     0.9836     0.9836     0.0000
 51 H      0.9132     1.0000     0.0868     0.9744     0.9744     0.0000
 52 H      0.9247     1.0000     0.0753     0.9783     0.9783    -0.0000
 53 H      0.9100     1.0000     0.0900     0.9743     0.9743     0.0000
 54 H      0.9172     1.0000     0.0828     0.9878     0.9878     0.0000
 55 H      0.9174     1.0000     0.0826     0.9810     0.9810    -0.0000
 56 H      0.9227     1.0000     0.0773     0.9747     0.9747    -0.0000
 57 H      0.9522     1.0000     0.0478     0.9910     0.9910     0.0000
 58 H      0.9102     1.0000     0.0898     0.9784     0.9784     0.0000
 59 H      0.9296     1.0000     0.0704     0.9785     0.9785     0.0000
 60 C      6.0636     6.0000    -0.0636     3.8532     3.8532     0.0000
 61 C      6.1624     6.0000    -0.1624     3.9362     3.9362    -0.0000
 62 C      6.1934     6.0000    -0.1934     3.8829     3.8829    -0.0000
 63 C      6.1879     6.0000    -0.1879     3.9207     3.9207    -0.0000
 64 C      6.1612     6.0000    -0.1612     3.8862     3.8862     0.0000
 65 H      0.9114     1.0000     0.0886     0.9823     0.9823    -0.0000
 66 H      1.0072     1.0000    -0.0072     1.0217     1.0217    -0.0000
 67 H      0.9250     1.0000     0.0750     0.9744     0.9744     0.0000
 68 H      0.9057     1.0000     0.0943     0.9718     0.9718    -0.0000
 69 H      0.9210     1.0000     0.0790     0.9812     0.9812    -0.0000
 70 H      0.9123     1.0000     0.0877     0.9777     0.9777    -0.0000
 71 H      0.9159     1.0000     0.0841     0.9765     0.9765     0.0000
 72 H      0.9091     1.0000     0.0909     0.9782     0.9782    -0.0000
 73 H      0.9094     1.0000     0.0906     0.9761     0.9761     0.0000
 74 H      0.9239     1.0000     0.0761     0.9734     0.9734     0.0000
 75 C      6.1569     6.0000    -0.1569     3.8925     3.8925    -0.0000
 76 C      6.1647     6.0000    -0.1647     3.9356     3.9356    -0.0000
 77 C      6.1336     6.0000    -0.1336     3.8907     3.8907    -0.0000
 78 C      6.1920     6.0000    -0.1920     3.9066     3.9066     0.0000
 79 C      6.1069     6.0000    -0.1069     3.8413     3.8413    -0.0000
 80 H      0.9270     1.0000     0.0730     0.9694     0.9694    -0.0000
 81 H      0.9259     1.0000     0.0741     0.9836     0.9836    -0.0000
 82 H      0.9161     1.0000     0.0839     0.9770     0.9770     0.0000
 83 H      0.9144     1.0000     0.0856     0.9767     0.9767    -0.0000
 84 H      0.9205     1.0000     0.0795     0.9780     0.9780    -0.0000
 85 H      0.9197     1.0000     0.0803     0.9759     0.9759    -0.0000
 86 H      0.9221     1.0000     0.0779     0.9723     0.9723     0.0000
 87 H      0.9168     1.0000     0.0832     0.9791     0.9791     0.0000
 88 H      0.9348     1.0000     0.0652     0.9821     0.9821     0.0000
 89 H      0.9502     1.0000     0.0498     0.9886     0.9886    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9568 B(  0-C ,  4-C ) :   0.9899 B(  0-C ,  5-H ) :   0.9880 
B(  0-C ,  6-H ) :   1.0024 B(  1-C ,  2-C ) :   0.9601 B(  1-C ,  7-H ) :   1.0073 
B(  1-C ,  8-H ) :   0.9893 B(  2-C ,  3-C ) :   0.9511 B(  2-C ,  9-H ) :   0.9809 
B(  2-C , 10-H ) :   0.9959 B(  3-C ,  4-C ) :   0.9789 B(  3-C , 11-H ) :   0.9906 
B(  3-C , 12-H ) :   1.0040 B(  4-C , 13-H ) :   0.9781 B(  4-C , 14-H ) :   0.9931 
B( 15-C , 16-C ) :   0.9559 B( 15-C , 19-C ) :   0.9717 B( 15-C , 20-H ) :   0.9947 
B( 15-C , 21-H ) :   0.9869 B( 16-C , 17-C ) :   0.9686 B( 16-C , 22-H ) :   0.9932 
B( 16-C , 23-H ) :   0.9884 B( 17-C , 18-C ) :   0.9776 B( 17-C , 24-H ) :   0.9883 
B( 17-C , 25-H ) :   0.9939 B( 18-C , 19-C ) :   0.9725 B( 18-C , 26-H ) :   0.9841 
B( 18-C , 27-H ) :   0.9957 B( 19-C , 28-H ) :   0.9917 B( 19-C , 29-H ) :   0.9858 
B( 30-C , 31-C ) :   0.9636 B( 30-C , 34-C ) :   0.9647 B( 30-C , 35-H ) :   0.9971 
B( 30-C , 36-H ) :   0.9900 B( 31-C , 32-C ) :   0.9848 B( 31-C , 37-H ) :   0.9860 
B( 31-C , 38-H ) :   0.9915 B( 32-C , 33-C ) :   0.9720 B( 32-C , 39-H ) :   0.9880 
B( 32-C , 40-H ) :   0.9857 B( 33-C , 34-C ) :   0.9771 B( 33-C , 41-H ) :   0.9895 
B( 33-C , 42-H ) :   0.9897 B( 34-C , 43-H ) :   0.9943 B( 34-C , 44-H ) :   0.9943 
B( 45-C , 46-C ) :   0.9523 B( 45-C , 49-C ) :   0.9777 B( 45-C , 50-H ) :   0.9964 
B( 45-C , 51-H ) :   0.9884 B( 46-C , 47-C ) :   0.9606 B( 46-C , 52-H ) :   1.0016 
B( 46-C , 53-H ) :   0.9895 B( 47-C , 48-C ) :   0.9709 B( 47-C , 54-H ) :   0.9925 
B( 47-C , 55-H ) :   0.9940 B( 48-C , 49-C ) :   0.9772 B( 48-C , 56-H ) :   0.9920 
B( 48-C , 57-H ) :   1.0029 B( 49-C , 58-H ) :   0.9821 B( 49-C , 59-H ) :   0.9964 
B( 60-C , 61-C ) :   0.9831 B( 60-C , 64-C ) :   0.9531 B( 60-C , 65-H ) :   0.9843 
B( 60-C , 66-H ) :   0.9980 B( 61-C , 62-C ) :   0.9683 B( 61-C , 67-H ) :   1.0045 
B( 61-C , 68-H ) :   0.9772 B( 62-C , 63-C ) :   0.9688 B( 62-C , 69-H ) :   0.9979 
B( 62-C , 70-H ) :   0.9917 B( 63-C , 64-C ) :   0.9814 B( 63-C , 71-H ) :   0.9897 
B( 63-C , 72-H ) :   0.9907 B( 64-C , 73-H ) :   0.9904 B( 64-C , 74-H ) :   0.9894 
B( 75-C , 76-C ) :   0.9795 B( 75-C , 79-C ) :   0.9511 B( 75-C , 80-H ) :   0.9954 
B( 75-C , 81-H ) :   1.0046 B( 76-C , 77-C ) :   0.9843 B( 76-C , 82-H ) :   0.9933 
B( 76-C , 83-H ) :   0.9869 B( 77-C , 78-C ) :   0.9646 B( 77-C , 84-H ) :   0.9955 
B( 77-C , 85-H ) :   0.9888 B( 78-C , 79-C ) :   0.9647 B( 78-C , 86-H ) :   0.9989 
B( 78-C , 87-H ) :   0.9936 B( 79-C , 88-H ) :   0.9853 B( 79-C , 89-H ) :   0.9971 


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

Total SCF time: 0 days 0 hours 3 min 47 sec 

Total time                  ....     227.945 sec
Sum of individual times     ....     223.982 sec  ( 98.3%)

Fock matrix formation       ....     209.605 sec  ( 92.0%)
  Split-RI-J                ....      19.627 sec  (  9.4% of F)
  Chain of spheres X        ....     188.986 sec  ( 90.2% of F)
Diagonalization             ....       2.238 sec  (  1.0%)
Density matrix formation    ....       0.308 sec  (  0.1%)
Population analysis         ....       0.540 sec  (  0.2%)
Initial guess               ....       1.978 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.732 sec  (  0.8%)
SOSCF solution              ....       2.030 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 285.9 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.138 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.916 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 (    1.671 sec)
  Aux angular momentum 1               ... done (    2.612 sec)
  Aux angular momentum 2               ... done (    2.720 sec)
  Aux angular momentum 3               ... done (    1.806 sec)
  Aux angular momentum 4               ... done (    0.759 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.002 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.770 sec

IA-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     5.757 sec

  Phase 2 completed in     7.157 sec
RI-Integral transformation completed in    17.168 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 =  1229.218 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.066680650 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                  ...    24140
Total number of batches                      ...      417
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4110.9 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6537e-01 (   8.8 sec)
     CP-SCF ITERATION   1:   3.5265e-02 (   8.9 sec)
     CP-SCF ITERATION   2:   8.0250e-03 (   9.0 sec)
     CP-SCF ITERATION   3:   1.5430e-03 (   9.0 sec)
     CP-SCF ITERATION   4:   4.4521e-04 (   9.1 sec)
     CP-SCF ITERATION   5:   9.7467e-05 (   9.0 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                  ...   405003
Total number of batches                      ...     6377
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4500
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 :   -0.171589
   1 C :   -0.194779
   2 C :   -0.168367
   3 C :   -0.216407
   4 C :   -0.131299
   5 H :    0.097518
   6 H :    0.074729
   7 H :    0.066740
   8 H :    0.097810
   9 H :    0.100159
  10 H :    0.082736
  11 H :    0.094839
  12 H :    0.090245
  13 H :    0.101116
  14 H :    0.078106
  15 C :   -0.175795
  16 C :   -0.220380
  17 C :   -0.182338
  18 C :   -0.144610
  19 C :   -0.170313
  20 H :    0.080574
  21 H :    0.099309
  22 H :    0.097455
  23 H :    0.079478
  24 H :    0.091480
  25 H :    0.091404
  26 H :    0.109346
  27 H :    0.080353
  28 H :    0.075851
  29 H :    0.099426
  30 C :   -0.206682
  31 C :   -0.115212
  32 C :   -0.191859
  33 C :   -0.178439
  34 C :   -0.152752
  35 H :    0.085082
  36 H :    0.083661
  37 H :    0.080260
  38 H :    0.074777
  39 H :    0.077388
  40 H :    0.096669
  41 H :    0.086336
  42 H :    0.086644
  43 H :    0.088705
  44 H :    0.085334
  45 C :   -0.193148
  46 C :   -0.213873
  47 C :   -0.107845
  48 C :   -0.157791
  49 C :   -0.131948
  50 H :    0.064956
  51 H :    0.090696
  52 H :    0.078962
  53 H :    0.093778
  54 H :    0.087028
  55 H :    0.086638
  56 H :    0.081268
  57 H :    0.051223
  58 H :    0.093634
  59 H :    0.074110
  60 C :   -0.070713
  61 C :   -0.171124
  62 C :   -0.200673
  63 C :   -0.195297
  64 C :   -0.170087
  65 H :    0.092743
  66 H :   -0.003365
  67 H :    0.078916
  68 H :    0.098168
  69 H :    0.082807
  70 H :    0.091670
  71 H :    0.088057
  72 H :    0.094893
  73 H :    0.094560
  74 H :    0.080106
  75 C :   -0.164876
  76 C :   -0.172445
  77 C :   -0.141280
  78 C :   -0.199716
  79 C :   -0.114857
  80 H :    0.076884
  81 H :    0.078304
  82 H :    0.087634
  83 H :    0.089431
  84 H :    0.083430
  85 H :    0.084101
  86 H :    0.081856
  87 H :    0.086972
  88 H :    0.069673
  89 H :    0.053828
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.263332
   1 C :   -0.265932
   2 C :   -0.249182
   3 C :   -0.248989
   4 C :   -0.214783
   5 H :    0.128091
   6 H :    0.128613
   7 H :    0.132525
   8 H :    0.122282
   9 H :    0.114289
  10 H :    0.130569
  11 H :    0.120822
  12 H :    0.128233
  13 H :    0.116853
  14 H :    0.117369
  15 C :   -0.251641
  16 C :   -0.241074
  17 C :   -0.244736
  18 C :   -0.253048
  19 C :   -0.240040
  20 H :    0.115475
  21 H :    0.124565
  22 H :    0.127576
  23 H :    0.113569
  24 H :    0.129239
  25 H :    0.118101
  26 H :    0.120477
  27 H :    0.123296
  28 H :    0.133975
  29 H :    0.118671
  30 C :   -0.237223
  31 C :   -0.267743
  32 C :   -0.268221
  33 C :   -0.249642
  34 C :   -0.225587
  35 H :    0.116039
  36 H :    0.113840
  37 H :    0.125959
  38 H :    0.134044
  39 H :    0.132489
  40 H :    0.136201
  41 H :    0.132455
  42 H :    0.122073
  43 H :    0.119013
  44 H :    0.115884
  45 C :   -0.236849
  46 C :   -0.242914
  47 C :   -0.231151
  48 C :   -0.259076
  49 C :   -0.249634
  50 H :    0.117213
  51 H :    0.121529
  52 H :    0.122858
  53 H :    0.111173
  54 H :    0.124107
  55 H :    0.124084
  56 H :    0.127789
  57 H :    0.116363
  58 H :    0.126792
  59 H :    0.129128
  60 C :   -0.256293
  61 C :   -0.240482
  62 C :   -0.239963
  63 C :   -0.248755
  64 C :   -0.243129
  65 H :    0.112628
  66 H :    0.132115
  67 H :    0.117904
  68 H :    0.125921
  69 H :    0.127243
  70 H :    0.120098
  71 H :    0.125927
  72 H :    0.120034
  73 H :    0.121646
  74 H :    0.129604
  75 C :   -0.259863
  76 C :   -0.231135
  77 C :   -0.249650
  78 C :   -0.245542
  79 C :   -0.259599
  80 H :    0.132815
  81 H :    0.117578
  82 H :    0.127411
  83 H :    0.128749
  84 H :    0.124075
  85 H :    0.120539
  86 H :    0.133337
  87 H :    0.120182
  88 H :    0.115898
  89 H :    0.127882

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.761788  s :     2.761788
      pz      :     1.017632  p :     2.995343
      px      :     0.983208
      py      :     0.994502
      dz2     :     0.103873  d :     0.455107
      dxz     :     0.123169
      dyz     :     0.083112
      dx2y2   :     0.084468
      dxy     :     0.060485
      f0      :     0.008681  f :     0.051094
      f+1     :     0.008388
      f-1     :     0.012194
      f+2     :     0.006258
      f-2     :     0.004614
      f+3     :     0.007294
      f-3     :     0.003664
  1 C s       :     2.760287  s :     2.760287
      pz      :     1.019433  p :     3.002150
      px      :     0.998634
      py      :     0.984083
      dz2     :     0.100032  d :     0.452282
      dxz     :     0.082364
      dyz     :     0.119598
      dx2y2   :     0.094937
      dxy     :     0.055351
      f0      :     0.009367  f :     0.051213
      f+1     :     0.010375
      f-1     :     0.008074
      f+2     :     0.005809
      f-2     :     0.007473
      f+3     :     0.005782
      f-3     :     0.004333
  2 C s       :     2.776842  s :     2.776842
      pz      :     1.003121  p :     3.004597
      px      :     1.000420
      py      :     1.001056
      dz2     :     0.079138  d :     0.421694
      dxz     :     0.110594
      dyz     :     0.083698
      dx2y2   :     0.057345
      dxy     :     0.090920
      f0      :     0.008011  f :     0.046049
      f+1     :     0.006150
      f-1     :     0.007671
      f+2     :     0.006168
      f-2     :     0.006038
      f+3     :     0.004553
      f-3     :     0.007457
  3 C s       :     2.786581  s :     2.786581
      pz      :     1.002562  p :     3.000149
      px      :     1.013846
      py      :     0.983742
      dz2     :     0.108507  d :     0.418454
      dxz     :     0.062518
      dyz     :     0.096629
      dx2y2   :     0.053060
      dxy     :     0.097739
      f0      :     0.007480  f :     0.043804
      f+1     :     0.007302
      f-1     :     0.007114
      f+2     :     0.006341
      f-2     :     0.007314
      f+3     :     0.004334
      f-3     :     0.003919
  4 C s       :     2.780239  s :     2.780239
      pz      :     1.003783  p :     3.003398
      px      :     1.006046
      py      :     0.993569
      dz2     :     0.082387  d :     0.388707
      dxz     :     0.057238
      dyz     :     0.083654
      dx2y2   :     0.077079
      dxy     :     0.088349
      f0      :     0.004430  f :     0.042439
      f+1     :     0.006153
      f-1     :     0.007521
      f+2     :     0.006014
      f-2     :     0.006803
      f+3     :     0.004597
      f-3     :     0.006922
  5 H s       :     0.813440  s :     0.813440
      pz      :     0.016914  p :     0.058469
      px      :     0.028681
      py      :     0.012875
  6 H s       :     0.805734  s :     0.805734
      pz      :     0.014463  p :     0.065653
      px      :     0.018694
      py      :     0.032496
  7 H s       :     0.808256  s :     0.808256
      pz      :     0.018311  p :     0.059219
      px      :     0.015288
      py      :     0.025620
  8 H s       :     0.811857  s :     0.811857
      pz      :     0.014815  p :     0.065861
      px      :     0.036460
      py      :     0.014586
  9 H s       :     0.820602  s :     0.820602
      pz      :     0.027408  p :     0.065109
      px      :     0.023032
      py      :     0.014669
 10 H s       :     0.807179  s :     0.807179
      pz      :     0.014231  p :     0.062251
      px      :     0.024949
      py      :     0.023071
 11 H s       :     0.818632  s :     0.818632
      pz      :     0.011769  p :     0.060546
      px      :     0.031262
      py      :     0.017515
 12 H s       :     0.808435  s :     0.808435
      pz      :     0.014188  p :     0.063332
      px      :     0.021616
      py      :     0.027528
 13 H s       :     0.816221  s :     0.816221
      pz      :     0.015039  p :     0.066927
      px      :     0.033314
      py      :     0.018574
 14 H s       :     0.810372  s :     0.810372
      pz      :     0.031544  p :     0.072259
      px      :     0.019924
      py      :     0.020791
 15 C s       :     2.793421  s :     2.793421
      pz      :     0.988688  p :     2.997575
      px      :     1.003311
      py      :     1.005576
      dz2     :     0.091348  d :     0.417441
      dxz     :     0.102994
      dyz     :     0.063108
      dx2y2   :     0.078845
      dxy     :     0.081146
      f0      :     0.007335  f :     0.043203
      f+1     :     0.005159
      f-1     :     0.008841
      f+2     :     0.006080
      f-2     :     0.004796
      f+3     :     0.006378
      f-3     :     0.004615
 16 C s       :     2.788782  s :     2.788782
      pz      :     0.997450  p :     3.006475
      px      :     0.999043
      py      :     1.009982
      dz2     :     0.091328  d :     0.403547
      dxz     :     0.071046
      dyz     :     0.093823
      dx2y2   :     0.081074
      dxy     :     0.066276
      f0      :     0.007465  f :     0.042271
      f+1     :     0.009206
      f-1     :     0.004996
      f+2     :     0.006102
      f-2     :     0.004793
      f+3     :     0.003712
      f-3     :     0.005996
 17 C s       :     2.765356  s :     2.765356
      pz      :     0.998584  p :     3.007942
      px      :     1.008153
      py      :     1.001204
      dz2     :     0.085853  d :     0.424840
      dxz     :     0.094280
      dyz     :     0.086424
      dx2y2   :     0.067339
      dxy     :     0.090944
      f0      :     0.006801  f :     0.046599
      f+1     :     0.008226
      f-1     :     0.006220
      f+2     :     0.005799
      f-2     :     0.007322
      f+3     :     0.008345
      f-3     :     0.003886
 18 C s       :     2.759227  s :     2.759227
      pz      :     0.997962  p :     3.008435
      px      :     1.002403
      py      :     1.008070
      dz2     :     0.121236  d :     0.437200
      dxz     :     0.090429
      dyz     :     0.069712
      dx2y2   :     0.071645
      dxy     :     0.084177
      f0      :     0.007235  f :     0.048187
      f+1     :     0.008641
      f-1     :     0.009152
      f+2     :     0.006163
      f-2     :     0.008486
      f+3     :     0.003105
      f-3     :     0.005406
 19 C s       :     2.782427  s :     2.782427
      pz      :     0.994131  p :     2.992264
      px      :     0.995160
      py      :     1.002972
      dz2     :     0.072525  d :     0.420572
      dxz     :     0.114463
      dyz     :     0.080773
      dx2y2   :     0.057378
      dxy     :     0.095433
      f0      :     0.009029  f :     0.044778
      f+1     :     0.005489
      f-1     :     0.006396
      f+2     :     0.004915
      f-2     :     0.006704
      f+3     :     0.004739
      f-3     :     0.007507
 20 H s       :     0.820292  s :     0.820292
      pz      :     0.013303  p :     0.064233
      px      :     0.018203
      py      :     0.032727
 21 H s       :     0.818895  s :     0.818895
      pz      :     0.020575  p :     0.056540
      px      :     0.024785
      py      :     0.011180
 22 H s       :     0.812693  s :     0.812693
      pz      :     0.012837  p :     0.059731
      px      :     0.031779
      py      :     0.015114
 23 H s       :     0.820386  s :     0.820386
      pz      :     0.020213  p :     0.066045
      px      :     0.014970
      py      :     0.030863
 24 H s       :     0.808157  s :     0.808157
      pz      :     0.015329  p :     0.062604
      px      :     0.017246
      py      :     0.030030
 25 H s       :     0.813377  s :     0.813377
      pz      :     0.030317  p :     0.068523
      px      :     0.018782
      py      :     0.019424
 26 H s       :     0.813649  s :     0.813649
      pz      :     0.013554  p :     0.065874
      px      :     0.016459
      py      :     0.035861
 27 H s       :     0.808225  s :     0.808225
      pz      :     0.016040  p :     0.068479
      px      :     0.030066
      py      :     0.022373
 28 H s       :     0.807412  s :     0.807412
      pz      :     0.014394  p :     0.058613
      px      :     0.022988
      py      :     0.021231
 29 H s       :     0.814221  s :     0.814221
      pz      :     0.024956  p :     0.067108
      px      :     0.025359
      py      :     0.016792
 30 C s       :     2.777512  s :     2.777512
      pz      :     1.016857  p :     3.001879
      px      :     0.999165
      py      :     0.985857
      dz2     :     0.054018  d :     0.412688
      dxz     :     0.069894
      dyz     :     0.105604
      dx2y2   :     0.089031
      dxy     :     0.094140
      f0      :     0.004672  f :     0.045144
      f+1     :     0.005199
      f-1     :     0.005104
      f+2     :     0.006105
      f-2     :     0.005910
      f+3     :     0.008808
      f-3     :     0.009345
 31 C s       :     2.762457  s :     2.762457
      pz      :     0.995447  p :     2.992296
      px      :     0.994251
      py      :     1.002598
      dz2     :     0.118271  d :     0.462036
      dxz     :     0.053582
      dyz     :     0.065779
      dx2y2   :     0.088673
      dxy     :     0.135731
      f0      :     0.007277  f :     0.050954
      f+1     :     0.003132
      f-1     :     0.006320
      f+2     :     0.007110
      f-2     :     0.008578
      f+3     :     0.010994
      f-3     :     0.007543
 32 C s       :     2.773115  s :     2.773115
      pz      :     0.991210  p :     2.988766
      px      :     0.988976
      py      :     1.008580
      dz2     :     0.079791  d :     0.454977
      dxz     :     0.096619
      dyz     :     0.074801
      dx2y2   :     0.089457
      dxy     :     0.114310
      f0      :     0.005208  f :     0.051363
      f+1     :     0.005166
      f-1     :     0.007800
      f+2     :     0.006015
      f-2     :     0.007723
      f+3     :     0.011624
      f-3     :     0.007828
 33 C s       :     2.771331  s :     2.771331
      pz      :     0.998551  p :     3.001582
      px      :     1.005334
      py      :     0.997698
      dz2     :     0.067784  d :     0.428613
      dxz     :     0.064231
      dyz     :     0.088158
      dx2y2   :     0.106045
      dxy     :     0.102395
      f0      :     0.006887  f :     0.048116
      f+1     :     0.003959
      f-1     :     0.003968
      f+2     :     0.006965
      f-2     :     0.006543
      f+3     :     0.010351
      f-3     :     0.009443
 34 C s       :     2.777838  s :     2.777838
      pz      :     1.021092  p :     3.003375
      px      :     0.993078
      py      :     0.989205
      dz2     :     0.044622  d :     0.400756
      dxz     :     0.099403
      dyz     :     0.068919
      dx2y2   :     0.088135
      dxy     :     0.099678
      f0      :     0.003463  f :     0.043617
      f+1     :     0.005366
      f-1     :     0.006543
      f+2     :     0.004380
      f-2     :     0.006108
      f+3     :     0.007690
      f-3     :     0.010067
 35 H s       :     0.816882  s :     0.816882
      pz      :     0.033169  p :     0.067079
      px      :     0.016405
      py      :     0.017504
 36 H s       :     0.819858  s :     0.819858
      pz      :     0.025525  p :     0.066301
      px      :     0.014852
      py      :     0.025923
 37 H s       :     0.809431  s :     0.809431
      pz      :     0.015812  p :     0.064610
      px      :     0.023231
      py      :     0.025567
 38 H s       :     0.805138  s :     0.805138
      pz      :     0.034527  p :     0.060817
      px      :     0.013808
      py      :     0.012483
 39 H s       :     0.811728  s :     0.811728
      pz      :     0.029403  p :     0.055784
      px      :     0.014031
      py      :     0.012350
 40 H s       :     0.808766  s :     0.808766
      pz      :     0.017491  p :     0.055033
      px      :     0.020031
      py      :     0.017511
 41 H s       :     0.809331  s :     0.809331
      pz      :     0.032546  p :     0.058214
      px      :     0.012112
      py      :     0.013556
 42 H s       :     0.810769  s :     0.810769
      pz      :     0.024471  p :     0.067157
      px      :     0.015060
      py      :     0.027627
 43 H s       :     0.814596  s :     0.814596
      pz      :     0.029060  p :     0.066390
      px      :     0.020730
      py      :     0.016600
 44 H s       :     0.814832  s :     0.814832
      pz      :     0.027976  p :     0.069285
      px      :     0.024518
      py      :     0.016790
 45 C s       :     2.805255  s :     2.805255
      pz      :     0.990046  p :     2.992765
      px      :     1.012001
      py      :     0.990718
      dz2     :     0.078359  d :     0.397287
      dxz     :     0.083362
      dyz     :     0.086434
      dx2y2   :     0.079127
      dxy     :     0.070006
      f0      :     0.007901  f :     0.041541
      f+1     :     0.004773
      f-1     :     0.006720
      f+2     :     0.006423
      f-2     :     0.004572
      f+3     :     0.006635
      f-3     :     0.004518
 46 C s       :     2.772086  s :     2.772086
      pz      :     0.995856  p :     3.012728
      px      :     1.025674
      py      :     0.991199
      dz2     :     0.082613  d :     0.413162
      dxz     :     0.090747
      dyz     :     0.101090
      dx2y2   :     0.071331
      dxy     :     0.067380
      f0      :     0.009009  f :     0.044938
      f+1     :     0.004911
      f-1     :     0.008272
      f+2     :     0.005875
      f-2     :     0.006036
      f+3     :     0.005893
      f-3     :     0.004943
 47 C s       :     2.763859  s :     2.763859
      pz      :     0.994324  p :     3.007908
      px      :     1.012223
      py      :     1.001360
      dz2     :     0.106838  d :     0.412319
      dxz     :     0.065768
      dyz     :     0.097779
      dx2y2   :     0.046696
      dxy     :     0.095239
      f0      :     0.006850  f :     0.047066
      f+1     :     0.007818
      f-1     :     0.010417
      f+2     :     0.006689
      f-2     :     0.005412
      f+3     :     0.003075
      f-3     :     0.006807
 48 C s       :     2.763800  s :     2.763800
      pz      :     0.987946  p :     3.001357
      px      :     1.009495
      py      :     1.003916
      dz2     :     0.065374  d :     0.444889
      dxz     :     0.118297
      dyz     :     0.103282
      dx2y2   :     0.093659
      dxy     :     0.064277
      f0      :     0.006765  f :     0.049030
      f+1     :     0.002855
      f-1     :     0.012363
      f+2     :     0.007783
      f-2     :     0.006326
      f+3     :     0.008808
      f-3     :     0.004129
 49 C s       :     2.785350  s :     2.785350
      pz      :     0.994283  p :     2.994547
      px      :     0.999647
      py      :     1.000618
      dz2     :     0.114858  d :     0.423772
      dxz     :     0.063615
      dyz     :     0.097478
      dx2y2   :     0.064724
      dxy     :     0.083096
      f0      :     0.007301  f :     0.045965
      f+1     :     0.007012
      f-1     :     0.009413
      f+2     :     0.006711
      f-2     :     0.006704
      f+3     :     0.004811
      f-3     :     0.004014
 50 H s       :     0.820253  s :     0.820253
      pz      :     0.024419  p :     0.062534
      px      :     0.023391
      py      :     0.014724
 51 H s       :     0.821633  s :     0.821633
      pz      :     0.013382  p :     0.056838
      px      :     0.030746
      py      :     0.012709
 52 H s       :     0.810047  s :     0.810047
      pz      :     0.017551  p :     0.067095
      px      :     0.032519
      py      :     0.017025
 53 H s       :     0.817150  s :     0.817150
      pz      :     0.023843  p :     0.071677
      px      :     0.027273
      py      :     0.020561
 54 H s       :     0.807780  s :     0.807780
      pz      :     0.016892  p :     0.068112
      px      :     0.030793
      py      :     0.020428
 55 H s       :     0.806652  s :     0.806652
      pz      :     0.015929  p :     0.069264
      px      :     0.033107
      py      :     0.020228
 56 H s       :     0.812671  s :     0.812671
      pz      :     0.021181  p :     0.059540
      px      :     0.025931
      py      :     0.012428
 57 H s       :     0.814933  s :     0.814933
      pz      :     0.023659  p :     0.068704
      px      :     0.030669
      py      :     0.014377
 58 H s       :     0.812901  s :     0.812901
      pz      :     0.013267  p :     0.060307
      px      :     0.020759
      py      :     0.026281
 59 H s       :     0.812240  s :     0.812240
      pz      :     0.012912  p :     0.058632
      px      :     0.032361
      py      :     0.013358
 60 C s       :     2.765055  s :     2.765055
      pz      :     1.000606  p :     3.002643
      px      :     1.005520
      py      :     0.996518
      dz2     :     0.096251  d :     0.440742
      dxz     :     0.119722
      dyz     :     0.056677
      dx2y2   :     0.083096
      dxy     :     0.084995
      f0      :     0.008896  f :     0.047854
      f+1     :     0.006814
      f-1     :     0.007711
      f+2     :     0.005234
      f-2     :     0.006677
      f+3     :     0.007836
      f-3     :     0.004685
 61 C s       :     2.782421  s :     2.782421
      pz      :     0.986960  p :     2.998742
      px      :     1.008828
      py      :     1.002954
      dz2     :     0.076707  d :     0.413834
      dxz     :     0.094488
      dyz     :     0.091091
      dx2y2   :     0.078674
      dxy     :     0.072875
      f0      :     0.010033  f :     0.045485
      f+1     :     0.006249
      f-1     :     0.005387
      f+2     :     0.004878
      f-2     :     0.006714
      f+3     :     0.005774
      f-3     :     0.006450
 62 C s       :     2.783983  s :     2.783983
      pz      :     0.991514  p :     3.000369
      px      :     0.994724
      py      :     1.014131
      dz2     :     0.113481  d :     0.410964
      dxz     :     0.080775
      dyz     :     0.071165
      dx2y2   :     0.099735
      dxy     :     0.045808
      f0      :     0.006569  f :     0.044647
      f+1     :     0.010107
      f-1     :     0.007728
      f+2     :     0.005619
      f-2     :     0.005919
      f+3     :     0.002772
      f-3     :     0.005932
 63 C s       :     2.770440  s :     2.770440
      pz      :     0.998698  p :     3.011207
      px      :     1.003767
      py      :     1.008742
      dz2     :     0.062861  d :     0.420846
      dxz     :     0.100238
      dyz     :     0.102286
      dx2y2   :     0.067701
      dxy     :     0.087760
      f0      :     0.006850  f :     0.046262
      f+1     :     0.009411
      f-1     :     0.004893
      f+2     :     0.005944
      f-2     :     0.006967
      f+3     :     0.008430
      f-3     :     0.003767
 64 C s       :     2.788508  s :     2.788508
      pz      :     0.999550  p :     2.983503
      px      :     0.987111
      py      :     0.996842
      dz2     :     0.110250  d :     0.425528
      dxz     :     0.093906
      dyz     :     0.069008
      dx2y2   :     0.048393
      dxy     :     0.103970
      f0      :     0.007731  f :     0.045591
      f+1     :     0.009468
      f-1     :     0.007043
      f+2     :     0.007054
      f-2     :     0.006034
      f+3     :     0.004030
      f-3     :     0.004231
 65 H s       :     0.815424  s :     0.815424
      pz      :     0.028058  p :     0.071948
      px      :     0.027540
      py      :     0.016350
 66 H s       :     0.807426  s :     0.807426
      pz      :     0.013134  p :     0.060459
      px      :     0.016249
      py      :     0.031076
 67 H s       :     0.813391  s :     0.813391
      pz      :     0.019101  p :     0.068705
      px      :     0.029067
      py      :     0.020537
 68 H s       :     0.817566  s :     0.817566
      pz      :     0.016086  p :     0.056513
      px      :     0.012260
      py      :     0.028167
 69 H s       :     0.813314  s :     0.813314
      pz      :     0.012532  p :     0.059442
      px      :     0.032655
      py      :     0.014256
 70 H s       :     0.814497  s :     0.814497
      pz      :     0.015122  p :     0.065404
      px      :     0.013869
      py      :     0.036414
 71 H s       :     0.810708  s :     0.810708
      pz      :     0.018033  p :     0.063365
      px      :     0.017109
      py      :     0.028223
 72 H s       :     0.811709  s :     0.811709
      pz      :     0.025356  p :     0.068257
      px      :     0.018581
      py      :     0.024321
 73 H s       :     0.815474  s :     0.815474
      pz      :     0.014481  p :     0.062880
      px      :     0.015578
      py      :     0.032821
 74 H s       :     0.817676  s :     0.817676
      pz      :     0.010924  p :     0.052721
      px      :     0.022763
      py      :     0.019034
 75 C s       :     2.752525  s :     2.752525
      pz      :     1.000913  p :     2.996573
      px      :     1.011882
      py      :     0.983779
      dz2     :     0.118452  d :     0.458684
      dxz     :     0.085415
      dyz     :     0.050302
      dx2y2   :     0.104655
      dxy     :     0.099860
      f0      :     0.005690  f :     0.052080
      f+1     :     0.007566
      f-1     :     0.005714
      f+2     :     0.008550
      f-2     :     0.007833
      f+3     :     0.008359
      f-3     :     0.008368
 76 C s       :     2.776695  s :     2.776695
      pz      :     0.998974  p :     2.990452
      px      :     0.991180
      py      :     1.000298
      dz2     :     0.065094  d :     0.417537
      dxz     :     0.098136
      dyz     :     0.098448
      dx2y2   :     0.066006
      dxy     :     0.089852
      f0      :     0.007517  f :     0.046451
      f+1     :     0.006412
      f-1     :     0.005718
      f+2     :     0.007344
      f-2     :     0.006803
      f+3     :     0.005749
      f-3     :     0.006908
 77 C s       :     2.764006  s :     2.764006
      pz      :     0.998900  p :     3.001470
      px      :     1.004517
      py      :     0.998053
      dz2     :     0.111731  d :     0.434885
      dxz     :     0.095301
      dyz     :     0.039046
      dx2y2   :     0.113678
      dxy     :     0.075128
      f0      :     0.005855  f :     0.049290
      f+1     :     0.006946
      f-1     :     0.005857
      f+2     :     0.007338
      f-2     :     0.008040
      f+3     :     0.006140
      f-3     :     0.009114
 78 C s       :     2.773136  s :     2.773136
      pz      :     0.997630  p :     2.982306
      px      :     0.994344
      py      :     0.990332
      dz2     :     0.060905  d :     0.442542
      dxz     :     0.111721
      dyz     :     0.077616
      dx2y2   :     0.090462
      dxy     :     0.101838
      f0      :     0.004602  f :     0.047559
      f+1     :     0.007209
      f-1     :     0.006032
      f+2     :     0.006039
      f-2     :     0.007131
      f+3     :     0.010165
      f-3     :     0.006381
 79 C s       :     2.750436  s :     2.750436
      pz      :     1.001274  p :     3.005373
      px      :     1.019896
      py      :     0.984202
      dz2     :     0.061352  d :     0.451738
      dxz     :     0.110507
      dyz     :     0.094483
      dx2y2   :     0.113389
      dxy     :     0.072007
      f0      :     0.005412  f :     0.052052
      f+1     :     0.009939
      f-1     :     0.005271
      f+2     :     0.008133
      f-2     :     0.005958
      f+3     :     0.006700
      f-3     :     0.010640
 80 H s       :     0.806590  s :     0.806590
      pz      :     0.013011  p :     0.060595
      px      :     0.015164
      py      :     0.032420
 81 H s       :     0.811671  s :     0.811671
      pz      :     0.037514  p :     0.070751
      px      :     0.015978
      py      :     0.017259
 82 H s       :     0.811195  s :     0.811195
      pz      :     0.022755  p :     0.061394
      px      :     0.015572
      py      :     0.023066
 83 H s       :     0.811154  s :     0.811154
      pz      :     0.017186  p :     0.060097
      px      :     0.025106
      py      :     0.017806
 84 H s       :     0.811515  s :     0.811515
      pz      :     0.013990  p :     0.064409
      px      :     0.014061
      py      :     0.036358
 85 H s       :     0.814796  s :     0.814796
      pz      :     0.034422  p :     0.064665
      px      :     0.015132
      py      :     0.015111
 86 H s       :     0.808909  s :     0.808909
      pz      :     0.016418  p :     0.057753
      px      :     0.016295
      py      :     0.025040
 87 H s       :     0.817199  s :     0.817199
      pz      :     0.028329  p :     0.062620
      px      :     0.020493
      py      :     0.013798
 88 H s       :     0.811162  s :     0.811162
      pz      :     0.029739  p :     0.072940
      px      :     0.026985
      py      :     0.016215
 89 H s       :     0.810610  s :     0.810610
      pz      :     0.018089  p :     0.061507
      px      :     0.013458
      py      :     0.029961


                      *****************************
                      * 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      6.1716     6.0000    -0.1716     4.0055     3.6861     0.3195
  1 C      6.1948     6.0000    -0.1948     3.9878     3.6641     0.3238
  2 C      6.1684     6.0000    -0.1684     3.9558     3.6312     0.3246
  3 C      6.2164     6.0000    -0.2164     4.0059     3.6765     0.3295
  4 C      6.1313     6.0000    -0.1313     4.0195     3.7005     0.3190
  5 H      0.9025     1.0000     0.0975     0.9786     0.9256     0.0530
  6 H      0.9253     1.0000     0.0747     0.9829     0.9290     0.0538
  7 H      0.9333     1.0000     0.0667     0.9910     0.9339     0.0570
  8 H      0.9022     1.0000     0.0978     0.9831     0.9325     0.0506
  9 H      0.8998     1.0000     0.1002     0.9757     0.9246     0.0511
 10 H      0.9173     1.0000     0.0827     0.9832     0.9294     0.0538
 11 H      0.9052     1.0000     0.0948     0.9871     0.9334     0.0537
 12 H      0.9098     1.0000     0.0902     0.9788     0.9249     0.0539
 13 H      0.8989     1.0000     0.1011     0.9810     0.9316     0.0494
 14 H      0.9219     1.0000     0.0781     0.9968     0.9469     0.0499
 15 C      6.1758     6.0000    -0.1758     3.9743     3.6399     0.3344
 16 C      6.2204     6.0000    -0.2204     3.9910     3.6572     0.3338
 17 C      6.1823     6.0000    -0.1823     4.0095     3.6912     0.3183
 18 C      6.1446     6.0000    -0.1446     4.0046     3.6888     0.3158
 19 C      6.1703     6.0000    -0.1703     4.0079     3.6850     0.3229
 20 H      0.9194     1.0000     0.0806     0.9822     0.9280     0.0542
 21 H      0.9007     1.0000     0.0993     0.9797     0.9255     0.0542
 22 H      0.9025     1.0000     0.0975     0.9785     0.9243     0.0542
 23 H      0.9205     1.0000     0.0795     0.9812     0.9275     0.0537
 24 H      0.9085     1.0000     0.0915     0.9845     0.9322     0.0523
 25 H      0.9086     1.0000     0.0914     0.9863     0.9362     0.0501
 26 H      0.8907     1.0000     0.1093     0.9775     0.9289     0.0486
 27 H      0.9196     1.0000     0.0804     0.9821     0.9304     0.0516
 28 H      0.9241     1.0000     0.0759     0.9878     0.9324     0.0553
 29 H      0.9006     1.0000     0.0994     0.9878     0.9382     0.0496
 30 C      6.2067     6.0000    -0.2067     3.9997     3.6765     0.3232
 31 C      6.1152     6.0000    -0.1152     3.9792     3.6656     0.3136
 32 C      6.1919     6.0000    -0.1919     4.0184     3.6972     0.3212
 33 C      6.1784     6.0000    -0.1784     4.0120     3.6934     0.3186
 34 C      6.1528     6.0000    -0.1528     4.0032     3.6834     0.3199
 35 H      0.9149     1.0000     0.0851     0.9866     0.9357     0.0509
 36 H      0.9163     1.0000     0.0837     0.9843     0.9330     0.0513
 37 H      0.9197     1.0000     0.0803     0.9880     0.9362     0.0518
 38 H      0.9252     1.0000     0.0748     0.9880     0.9344     0.0535
 39 H      0.9226     1.0000     0.0774     0.9842     0.9292     0.0549
 40 H      0.9033     1.0000     0.0967     0.9814     0.9269     0.0545
 41 H      0.9137     1.0000     0.0863     0.9850     0.9316     0.0535
 42 H      0.9134     1.0000     0.0866     0.9885     0.9380     0.0505
 43 H      0.9113     1.0000     0.0887     0.9884     0.9376     0.0508
 44 H      0.9147     1.0000     0.0853     0.9882     0.9378     0.0504
 45 C      6.1931     6.0000    -0.1931     3.9929     3.6559     0.3370
 46 C      6.2139     6.0000    -0.2139     3.9812     3.6585     0.3227
 47 C      6.1078     6.0000    -0.1078     3.9945     3.6805     0.3140
 48 C      6.1578     6.0000    -0.1578     4.0304     3.7113     0.3192
 49 C      6.1319     6.0000    -0.1319     4.0059     3.6829     0.3230
 50 H      0.9350     1.0000     0.0650     0.9953     0.9378     0.0575
 51 H      0.9093     1.0000     0.0907     0.9837     0.9289     0.0547
 52 H      0.9210     1.0000     0.0790     0.9883     0.9352     0.0530
 53 H      0.9062     1.0000     0.0938     0.9838     0.9338     0.0500
 54 H      0.9130     1.0000     0.0870     0.9964     0.9472     0.0492
 55 H      0.9134     1.0000     0.0866     0.9901     0.9404     0.0497
 56 H      0.9187     1.0000     0.0813     0.9842     0.9302     0.0540
 57 H      0.9488     1.0000     0.0512     1.0023     0.9480     0.0543
 58 H      0.9064     1.0000     0.0936     0.9875     0.9347     0.0528
 59 H      0.9259     1.0000     0.0741     0.9886     0.9329     0.0557
 60 C      6.0707     6.0000    -0.0707     3.9562     3.6405     0.3158
 61 C      6.1711     6.0000    -0.1711     4.0459     3.7187     0.3272
 62 C      6.2007     6.0000    -0.2007     3.9945     3.6669     0.3276
 63 C      6.1953     6.0000    -0.1953     4.0309     3.7112     0.3197
 64 C      6.1701     6.0000    -0.1701     3.9988     3.6705     0.3283
 65 H      0.9073     1.0000     0.0927     0.9911     0.9426     0.0484
 66 H      1.0034     1.0000    -0.0034     1.0345     0.9749     0.0596
 67 H      0.9211     1.0000     0.0789     0.9840     0.9318     0.0522
 68 H      0.9018     1.0000     0.0982     0.9809     0.9274     0.0536
 69 H      0.9172     1.0000     0.0828     0.9909     0.9356     0.0552
 70 H      0.9083     1.0000     0.0917     0.9869     0.9355     0.0513
 71 H      0.9119     1.0000     0.0881     0.9859     0.9338     0.0521
 72 H      0.9051     1.0000     0.0949     0.9870     0.9375     0.0496
 73 H      0.9054     1.0000     0.0946     0.9850     0.9333     0.0518
 74 H      0.9199     1.0000     0.0801     0.9832     0.9264     0.0568
 75 C      6.1649     6.0000    -0.1649     4.0010     3.6840     0.3171
 76 C      6.1724     6.0000    -0.1724     4.0422     3.7227     0.3195
 77 C      6.1413     6.0000    -0.1413     3.9961     3.6831     0.3130
 78 C      6.1997     6.0000    -0.1997     4.0170     3.6933     0.3237
 79 C      6.1149     6.0000    -0.1149     3.9485     3.6342     0.3143
 80 H      0.9231     1.0000     0.0769     0.9793     0.9243     0.0550
 81 H      0.9217     1.0000     0.0783     0.9929     0.9432     0.0496
 82 H      0.9124     1.0000     0.0876     0.9863     0.9338     0.0525
 83 H      0.9106     1.0000     0.0894     0.9859     0.9331     0.0528
 84 H      0.9166     1.0000     0.0834     0.9871     0.9361     0.0511
 85 H      0.9159     1.0000     0.0841     0.9854     0.9343     0.0511
 86 H      0.9181     1.0000     0.0819     0.9820     0.9266     0.0554
 87 H      0.9130     1.0000     0.0870     0.9887     0.9357     0.0530
 88 H      0.9303     1.0000     0.0697     0.9912     0.9417     0.0495
 89 H      0.9462     1.0000     0.0538     0.9992     0.9449     0.0543

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8994 B(  0-C ,  4-C ) :   0.9245 B(  0-C ,  5-H ) :   0.9457 
B(  0-C ,  6-H ) :   0.9593 B(  1-C ,  2-C ) :   0.8955 B(  1-C ,  7-H ) :   0.9615 
B(  1-C ,  8-H ) :   0.9489 B(  2-C ,  3-C ) :   0.8901 B(  2-C ,  9-H ) :   0.9405 
B(  2-C , 10-H ) :   0.9528 B(  3-C ,  4-C ) :   0.9135 B(  3-C , 11-H ) :   0.9479 
B(  3-C , 12-H ) :   0.9605 B(  4-C , 13-H ) :   0.9393 B(  4-C , 14-H ) :   0.9540 
B( 15-C , 16-C ) :   0.8911 B( 15-C , 19-C ) :   0.9070 B( 15-C , 20-H ) :   0.9515 
B( 15-C , 21-H ) :   0.9430 B( 16-C , 17-C ) :   0.9048 B( 16-C , 22-H ) :   0.9492 
B( 16-C , 23-H ) :   0.9458 B( 17-C , 18-C ) :   0.9173 B( 17-C , 24-H ) :   0.9468 
B( 17-C , 25-H ) :   0.9542 B( 18-C , 19-C ) :   0.9095 B( 18-C , 26-H ) :   0.9453 
B( 18-C , 27-H ) :   0.9550 B( 19-C , 28-H ) :   0.9480 B( 19-C , 29-H ) :   0.9466 
B( 30-C , 31-C ) :   0.9010 B( 30-C , 34-C ) :   0.8986 B( 30-C , 35-H ) :   0.9568 
B( 30-C , 36-H ) :   0.9498 B( 31-C , 32-C ) :   0.9252 B( 31-C , 37-H ) :   0.9454 
B( 31-C , 38-H ) :   0.9492 B( 32-C , 33-C ) :   0.9112 B( 32-C , 39-H ) :   0.9443 
B( 32-C , 40-H ) :   0.9417 B( 33-C , 34-C ) :   0.9147 B( 33-C , 41-H ) :   0.9466 
B( 33-C , 42-H ) :   0.9500 B( 34-C , 43-H ) :   0.9539 B( 34-C , 44-H ) :   0.9545 
B( 45-C , 46-C ) :   0.8864 B( 45-C , 49-C ) :   0.9111 B( 45-C , 50-H ) :   0.9516 
B( 45-C , 51-H ) :   0.9443 B( 46-C , 47-C ) :   0.8986 B( 46-C , 52-H ) :   0.9596 
B( 46-C , 53-H ) :   0.9503 B( 47-C , 48-C ) :   0.9080 B( 47-C , 54-H ) :   0.9532 
B( 47-C , 55-H ) :   0.9541 B( 48-C , 49-C ) :   0.9172 B( 48-C , 56-H ) :   0.9488 
B( 48-C , 57-H ) :   0.9612 B( 49-C , 58-H ) :   0.9402 B( 49-C , 59-H ) :   0.9519 
B( 60-C , 61-C ) :   0.9202 B( 60-C , 64-C ) :   0.8900 B( 60-C , 65-H ) :   0.9462 
B( 60-C , 66-H ) :   0.9526 B( 61-C , 62-C ) :   0.9024 B( 61-C , 67-H ) :   0.9625 
B( 61-C , 68-H ) :   0.9346 B( 62-C , 63-C ) :   0.9069 B( 62-C , 69-H ) :   0.9536 
B( 62-C , 70-H ) :   0.9508 B( 63-C , 64-C ) :   0.9187 B( 63-C , 71-H ) :   0.9483 
B( 63-C , 72-H ) :   0.9513 B( 64-C , 73-H ) :   0.9492 B( 64-C , 74-H ) :   0.9441 
B( 75-C , 76-C ) :   0.9169 B( 75-C , 79-C ) :   0.8916 B( 75-C , 80-H ) :   0.9509 
B( 75-C , 81-H ) :   0.9652 B( 76-C , 77-C ) :   0.9221 B( 76-C , 82-H ) :   0.9513 
B( 76-C , 83-H ) :   0.9447 B( 77-C , 78-C ) :   0.9034 B( 77-C , 84-H ) :   0.9548 
B( 77-C , 85-H ) :   0.9486 B( 78-C , 79-C ) :   0.9024 B( 78-C , 86-H ) :   0.9543 
B( 78-C , 87-H ) :   0.9516 B( 79-C , 88-H ) :   0.9459 B( 79-C , 89-H ) :   0.9542 



                *******************************************
                * 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 :   -0.216016
   1 C :   -0.246599
   2 C :   -0.221990
   3 C :   -0.253602
   4 C :   -0.189273
   5 H :    0.119466
   6 H :    0.103406
   7 H :    0.100484
   8 H :    0.119999
   9 H :    0.120929
  10 H :    0.107456
  11 H :    0.118450
  12 H :    0.114491
  13 H :    0.121568
  14 H :    0.103435
  15 C :   -0.230035
  16 C :   -0.264199
  17 C :   -0.225694
  18 C :   -0.205547
  19 C :   -0.206465
  20 H :    0.107427
  21 H :    0.121029
  22 H :    0.121359
  23 H :    0.106282
  24 H :    0.114510
  25 H :    0.115948
  26 H :    0.127542
  27 H :    0.108112
  28 H :    0.098677
  29 H :    0.121123
  30 C :   -0.253157
  31 C :   -0.169143
  32 C :   -0.232059
  33 C :   -0.228122
  34 C :   -0.204592
  35 H :    0.110903
  36 H :    0.108056
  37 H :    0.105694
  38 H :    0.098924
  39 H :    0.101124
  40 H :    0.120262
  41 H :    0.109668
  42 H :    0.109873
  43 H :    0.112308
  44 H :    0.109898
  45 C :   -0.243106
  46 C :   -0.255560
  47 C :   -0.171841
  48 C :   -0.210882
  49 C :   -0.184916
  50 H :    0.096969
  51 H :    0.112389
  52 H :    0.105369
  53 H :    0.120363
  54 H :    0.115436
  55 H :    0.112525
  56 H :    0.105956
  57 H :    0.079234
  58 H :    0.115897
  59 H :    0.101066
  60 C :   -0.143235
  61 C :   -0.217870
  62 C :   -0.242348
  63 C :   -0.244041
  64 C :   -0.212545
  65 H :    0.117591
  66 H :    0.038787
  67 H :    0.103761
  68 H :    0.117586
  69 H :    0.108788
  70 H :    0.114457
  71 H :    0.111278
  72 H :    0.119367
  73 H :    0.117777
  74 H :    0.102640
  75 C :   -0.222570
  76 C :   -0.214170
  77 C :   -0.201810
  78 C :   -0.237600
  79 C :   -0.183967
  80 H :    0.104575
  81 H :    0.108893
  82 H :    0.110085
  83 H :    0.111977
  84 H :    0.109801
  85 H :    0.108380
  86 H :    0.106657
  87 H :    0.112157
  88 H :    0.099939
  89 H :    0.084851
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.283416
   1 C :   -0.286334
   2 C :   -0.269544
   3 C :   -0.268469
   4 C :   -0.233914
   5 H :    0.138822
   6 H :    0.138905
   7 H :    0.143634
   8 H :    0.131347
   9 H :    0.122780
  10 H :    0.141135
  11 H :    0.132029
  12 H :    0.138449
  13 H :    0.125367
  14 H :    0.126118
  15 C :   -0.271770
  16 C :   -0.261185
  17 C :   -0.264944
  18 C :   -0.272519
  19 C :   -0.259251
  20 H :    0.125030
  21 H :    0.136092
  22 H :    0.138367
  23 H :    0.122724
  24 H :    0.139584
  25 H :    0.127115
  26 H :    0.129788
  27 H :    0.132667
  28 H :    0.144974
  29 H :    0.127663
  30 C :   -0.256508
  31 C :   -0.287678
  32 C :   -0.289216
  33 C :   -0.270000
  34 C :   -0.244843
  35 H :    0.125550
  36 H :    0.123220
  37 H :    0.136043
  38 H :    0.144143
  39 H :    0.143289
  40 H :    0.147785
  41 H :    0.143361
  42 H :    0.130819
  43 H :    0.128446
  44 H :    0.125107
  45 C :   -0.256707
  46 C :   -0.262090
  47 C :   -0.250492
  48 C :   -0.279520
  49 C :   -0.269956
  50 H :    0.127019
  51 H :    0.132513
  52 H :    0.132918
  53 H :    0.119867
  54 H :    0.133016
  55 H :    0.133197
  56 H :    0.139260
  57 H :    0.124736
  58 H :    0.137180
  59 H :    0.139870
  60 C :   -0.276088
  61 C :   -0.260293
  62 C :   -0.260094
  63 C :   -0.268875
  64 C :   -0.263121
  65 H :    0.121341
  66 H :    0.143016
  67 H :    0.126548
  68 H :    0.137028
  69 H :    0.137661
  70 H :    0.129715
  71 H :    0.135757
  72 H :    0.128942
  73 H :    0.131444
  74 H :    0.142060
  75 C :   -0.279670
  76 C :   -0.251073
  77 C :   -0.269401
  78 C :   -0.265787
  79 C :   -0.279695
  80 H :    0.144427
  81 H :    0.126310
  82 H :    0.137581
  83 H :    0.139264
  84 H :    0.133792
  85 H :    0.130083
  86 H :    0.145046
  87 H :    0.130267
  88 H :    0.124182
  89 H :    0.138064

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.767238  s :     2.767238
      pz      :     1.021291  p :     3.019769
      px      :     0.992528
      py      :     1.005950
      dz2     :     0.101285  d :     0.445628
      dxz     :     0.121050
      dyz     :     0.083727
      dx2y2   :     0.081782
      dxy     :     0.057783
      f0      :     0.008599  f :     0.050781
      f+1     :     0.008492
      f-1     :     0.012143
      f+2     :     0.006150
      f-2     :     0.004606
      f+3     :     0.007146
      f-3     :     0.003645
  1 C s       :     2.766077  s :     2.766077
      pz      :     1.024350  p :     3.026825
      px      :     1.009271
      py      :     0.993205
      dz2     :     0.096774  d :     0.442482
      dxz     :     0.082579
      dyz     :     0.117847
      dx2y2   :     0.092256
      dxy     :     0.053026
      f0      :     0.009244  f :     0.050950
      f+1     :     0.010401
      f-1     :     0.008187
      f+2     :     0.005714
      f-2     :     0.007422
      f+3     :     0.005623
      f-3     :     0.004359
  2 C s       :     2.783091  s :     2.783091
      pz      :     1.009513  p :     3.028990
      px      :     1.009660
      py      :     1.009817
      dz2     :     0.077714  d :     0.411703
      dxz     :     0.106723
      dyz     :     0.082932
      dx2y2   :     0.058664
      dxy     :     0.085669
      f0      :     0.008104  f :     0.045760
      f+1     :     0.005985
      f-1     :     0.007631
      f+2     :     0.006174
      f-2     :     0.005948
      f+3     :     0.004490
      f-3     :     0.007429
  3 C s       :     2.792376  s :     2.792376
      pz      :     1.004748  p :     3.024152
      px      :     1.028386
      py      :     0.991018
      dz2     :     0.106280  d :     0.408416
      dxz     :     0.062835
      dyz     :     0.094593
      dx2y2   :     0.051484
      dxy     :     0.093224
      f0      :     0.007502  f :     0.043525
      f+1     :     0.007220
      f-1     :     0.007029
      f+2     :     0.006432
      f-2     :     0.007311
      f+3     :     0.004183
      f-3     :     0.003848
  4 C s       :     2.786341  s :     2.786341
      pz      :     1.012321  p :     3.027041
      px      :     1.013717
      py      :     1.001002
      dz2     :     0.080472  d :     0.378352
      dxz     :     0.056364
      dyz     :     0.079823
      dx2y2   :     0.076562
      dxy     :     0.085131
      f0      :     0.004403  f :     0.042180
      f+1     :     0.006082
      f-1     :     0.007465
      f+2     :     0.006006
      f-2     :     0.006827
      f+3     :     0.004635
      f-3     :     0.006762
  5 H s       :     0.801546  s :     0.801546
      pz      :     0.017449  p :     0.059632
      px      :     0.028758
      py      :     0.013426
  6 H s       :     0.794062  s :     0.794062
      pz      :     0.015224  p :     0.067033
      px      :     0.019124
      py      :     0.032684
  7 H s       :     0.795744  s :     0.795744
      pz      :     0.018870  p :     0.060622
      px      :     0.015826
      py      :     0.025926
  8 H s       :     0.801557  s :     0.801557
      pz      :     0.015486  p :     0.067097
      px      :     0.036377
      py      :     0.015234
  9 H s       :     0.810935  s :     0.810935
      pz      :     0.027595  p :     0.066285
      px      :     0.023347
      py      :     0.015343
 10 H s       :     0.795376  s :     0.795376
      pz      :     0.014934  p :     0.063489
      px      :     0.025076
      py      :     0.023479
 11 H s       :     0.806302  s :     0.806302
      pz      :     0.012391  p :     0.061669
      px      :     0.031441
      py      :     0.017838
 12 H s       :     0.797054  s :     0.797054
      pz      :     0.014850  p :     0.064497
      px      :     0.022031
      py      :     0.027615
 13 H s       :     0.806635  s :     0.806635
      pz      :     0.015652  p :     0.067997
      px      :     0.033246
      py      :     0.019099
 14 H s       :     0.800404  s :     0.800404
      pz      :     0.031869  p :     0.073478
      px      :     0.020318
      py      :     0.021291
 15 C s       :     2.799957  s :     2.799957
      pz      :     0.994427  p :     3.021855
      px      :     1.013592
      py      :     1.013835
      dz2     :     0.088602  d :     0.407043
      dxz     :     0.099147
      dyz     :     0.064034
      dx2y2   :     0.077968
      dxy     :     0.077293
      f0      :     0.007327  f :     0.042915
      f+1     :     0.005069
      f-1     :     0.008880
      f+2     :     0.005968
      f-2     :     0.004792
      f+3     :     0.006262
      f-3     :     0.004617
 16 C s       :     2.795343  s :     2.795343
      pz      :     1.001301  p :     3.030461
      px      :     1.008795
      py      :     1.020364
      dz2     :     0.089283  d :     0.393381
      dxz     :     0.070556
      dyz     :     0.091062
      dx2y2   :     0.079262
      dxy     :     0.063217
      f0      :     0.007425  f :     0.042000
      f+1     :     0.009180
      f-1     :     0.005040
      f+2     :     0.006054
      f-2     :     0.004713
      f+3     :     0.003727
      f-3     :     0.005862
 17 C s       :     2.771054  s :     2.771054
      pz      :     1.005936  p :     3.032780
      px      :     1.015458
      py      :     1.011385
      dz2     :     0.085086  d :     0.414762
      dxz     :     0.090670
      dyz     :     0.084303
      dx2y2   :     0.067765
      dxy     :     0.086937
      f0      :     0.006738  f :     0.046348
      f+1     :     0.008226
      f-1     :     0.006187
      f+2     :     0.005843
      f-2     :     0.007185
      f+3     :     0.008251
      f-3     :     0.003918
 18 C s       :     2.764891  s :     2.764891
      pz      :     1.001033  p :     3.032534
      px      :     1.011502
      py      :     1.019998
      dz2     :     0.118327  d :     0.427155
      dxz     :     0.088161
      dyz     :     0.070656
      dx2y2   :     0.069462
      dxy     :     0.080549
      f0      :     0.007317  f :     0.047939
      f+1     :     0.008505
      f-1     :     0.009054
      f+2     :     0.006295
      f-2     :     0.008507
      f+3     :     0.003080
      f-3     :     0.005181
 19 C s       :     2.788465  s :     2.788465
      pz      :     0.999659  p :     3.015677
      px      :     1.003777
      py      :     1.012241
      dz2     :     0.071258  d :     0.410597
      dxz     :     0.110692
      dyz     :     0.079999
      dx2y2   :     0.058484
      dxy     :     0.090166
      f0      :     0.009071  f :     0.044511
      f+1     :     0.005417
      f-1     :     0.006416
      f+2     :     0.004904
      f-2     :     0.006552
      f+3     :     0.004657
      f-3     :     0.007495
 20 H s       :     0.809528  s :     0.809528
      pz      :     0.013925  p :     0.065442
      px      :     0.018716
      py      :     0.032801
 21 H s       :     0.806211  s :     0.806211
      pz      :     0.020940  p :     0.057697
      px      :     0.024992
      py      :     0.011765
 22 H s       :     0.800760  s :     0.800760
      pz      :     0.013381  p :     0.060873
      px      :     0.031812
      py      :     0.015681
 23 H s       :     0.810005  s :     0.810005
      pz      :     0.020742  p :     0.067270
      px      :     0.015576
      py      :     0.030952
 24 H s       :     0.796522  s :     0.796522
      pz      :     0.015907  p :     0.063894
      px      :     0.017822
      py      :     0.030165
 25 H s       :     0.803076  s :     0.803076
      pz      :     0.030491  p :     0.069809
      px      :     0.019377
      py      :     0.019941
 26 H s       :     0.803035  s :     0.803035
      pz      :     0.014260  p :     0.067177
      px      :     0.017035
      py      :     0.035883
 27 H s       :     0.797427  s :     0.797427
      pz      :     0.016672  p :     0.069907
      px      :     0.030351
      py      :     0.022884
 28 H s       :     0.795293  s :     0.795293
      pz      :     0.014939  p :     0.059733
      px      :     0.023141
      py      :     0.021653
 29 H s       :     0.804032  s :     0.804032
      pz      :     0.025340  p :     0.068305
      px      :     0.025646
      py      :     0.017319
 30 C s       :     2.783266  s :     2.783266
      pz      :     1.030762  p :     3.025474
      px      :     1.001792
      py      :     0.992920
      dz2     :     0.051166  d :     0.402863
      dxz     :     0.070328
      dyz     :     0.101246
      dx2y2   :     0.088134
      dxy     :     0.091990
      f0      :     0.004659  f :     0.044906
      f+1     :     0.005100
      f-1     :     0.004942
      f+2     :     0.006074
      f-2     :     0.005878
      f+3     :     0.008866
      f-3     :     0.009386
 31 C s       :     2.768060  s :     2.768060
      pz      :     1.007909  p :     3.016417
      px      :     1.001279
      py      :     1.007229
      dz2     :     0.113792  d :     0.452561
      dxz     :     0.054337
      dyz     :     0.063750
      dx2y2   :     0.088665
      dxy     :     0.132016
      f0      :     0.007007  f :     0.050640
      f+1     :     0.003108
      f-1     :     0.006390
      f+2     :     0.007169
      f-2     :     0.008530
      f+3     :     0.010982
      f-3     :     0.007455
 32 C s       :     2.779000  s :     2.779000
      pz      :     1.004498  p :     3.013963
      px      :     0.994243
      py      :     1.015222
      dz2     :     0.077370  d :     0.445079
      dxz     :     0.095072
      dyz     :     0.071755
      dx2y2   :     0.088555
      dxy     :     0.112327
      f0      :     0.005130  f :     0.051174
      f+1     :     0.005020
      f-1     :     0.007826
      f+2     :     0.006039
      f-2     :     0.007673
      f+3     :     0.011736
      f-3     :     0.007749
 33 C s       :     2.777084  s :     2.777084
      pz      :     1.012555  p :     3.026468
      px      :     1.008245
      py      :     1.005668
      dz2     :     0.063021  d :     0.418549
      dxz     :     0.065769
      dyz     :     0.084700
      dx2y2   :     0.104794
      dxy     :     0.100265
      f0      :     0.006779  f :     0.047899
      f+1     :     0.003962
      f-1     :     0.003822
      f+2     :     0.006897
      f-2     :     0.006585
      f+3     :     0.010442
      f-3     :     0.009412
 34 C s       :     2.783594  s :     2.783594
      pz      :     1.034147  p :     3.026958
      px      :     1.000742
      py      :     0.992069
      dz2     :     0.042566  d :     0.390923
      dxz     :     0.095275
      dyz     :     0.068188
      dx2y2   :     0.088487
      dxy     :     0.096408
      f0      :     0.003478  f :     0.043368
      f+1     :     0.005174
      f-1     :     0.006529
      f+2     :     0.004321
      f-2     :     0.006059
      f+3     :     0.007635
      f-3     :     0.010172
 35 H s       :     0.806048  s :     0.806048
      pz      :     0.033223  p :     0.068402
      px      :     0.017048
      py      :     0.018131
 36 H s       :     0.809241  s :     0.809241
      pz      :     0.025856  p :     0.067539
      px      :     0.015477
      py      :     0.026205
 37 H s       :     0.797969  s :     0.797969
      pz      :     0.016358  p :     0.065988
      px      :     0.023735
      py      :     0.025895
 38 H s       :     0.793803  s :     0.793803
      pz      :     0.034518  p :     0.062054
      px      :     0.014398
      py      :     0.013138
 39 H s       :     0.799758  s :     0.799758
      pz      :     0.029461  p :     0.056953
      px      :     0.014558
      py      :     0.012934
 40 H s       :     0.796079  s :     0.796079
      pz      :     0.017759  p :     0.056136
      px      :     0.020380
      py      :     0.017997
 41 H s       :     0.797232  s :     0.797232
      pz      :     0.032481  p :     0.059407
      px      :     0.012736
      py      :     0.014189
 42 H s       :     0.800800  s :     0.800800
      pz      :     0.024761  p :     0.068381
      px      :     0.015717
      py      :     0.027903
 43 H s       :     0.803967  s :     0.803967
      pz      :     0.029268  p :     0.067587
      px      :     0.021222
      py      :     0.017097
 44 H s       :     0.804355  s :     0.804355
      pz      :     0.028204  p :     0.070538
      px      :     0.024954
      py      :     0.017380
 45 C s       :     2.812081  s :     2.812081
      pz      :     0.995307  p :     3.016268
      px      :     1.027781
      py      :     0.993180
      dz2     :     0.076054  d :     0.387085
      dxz     :     0.080061
      dyz     :     0.086019
      dx2y2   :     0.074904
      dxy     :     0.070047
      f0      :     0.007936  f :     0.041274
      f+1     :     0.004735
      f-1     :     0.006640
      f+2     :     0.006398
      f-2     :     0.004514
      f+3     :     0.006640
      f-3     :     0.004410
 46 C s       :     2.777845  s :     2.777845
      pz      :     0.999533  p :     3.036413
      px      :     1.040524
      py      :     0.996356
      dz2     :     0.080050  d :     0.403209
      dxz     :     0.088506
      dyz     :     0.100735
      dx2y2   :     0.067003
      dxy     :     0.066914
      f0      :     0.008956  f :     0.044624
      f+1     :     0.004969
      f-1     :     0.008239
      f+2     :     0.005828
      f-2     :     0.005902
      f+3     :     0.005932
      f-3     :     0.004799
 47 C s       :     2.769761  s :     2.769761
      pz      :     0.998352  p :     3.031738
      px      :     1.024411
      py      :     1.008974
      dz2     :     0.103147  d :     0.402160
      dxz     :     0.066453
      dyz     :     0.096210
      dx2y2   :     0.044261
      dxy     :     0.092089
      f0      :     0.006739  f :     0.046833
      f+1     :     0.007811
      f-1     :     0.010543
      f+2     :     0.006634
      f-2     :     0.005404
      f+3     :     0.003153
      f-3     :     0.006549
 48 C s       :     2.769576  s :     2.769576
      pz      :     0.995931  p :     3.025962
      px      :     1.025079
      py      :     1.004952
      dz2     :     0.066403  d :     0.435224
      dxz     :     0.112925
      dyz     :     0.100504
      dx2y2   :     0.089293
      dxy     :     0.066099
      f0      :     0.006698  f :     0.048758
      f+1     :     0.002788
      f-1     :     0.012518
      f+2     :     0.007403
      f-2     :     0.006444
      f+3     :     0.008769
      f-3     :     0.004137
 49 C s       :     2.791552  s :     2.791552
      pz      :     0.997133  p :     3.019422
      px      :     1.014420
      py      :     1.007869
      dz2     :     0.111971  d :     0.413286
      dxz     :     0.063948
      dyz     :     0.095080
      dx2y2   :     0.061698
      dxy     :     0.080590
      f0      :     0.007305  f :     0.045696
      f+1     :     0.006906
      f-1     :     0.009402
      f+2     :     0.006688
      f-2     :     0.006765
      f+3     :     0.004749
      f-3     :     0.003881
 50 H s       :     0.809318  s :     0.809318
      pz      :     0.024740  p :     0.063662
      px      :     0.023632
      py      :     0.015290
 51 H s       :     0.809600  s :     0.809600
      pz      :     0.013887  p :     0.057888
      px      :     0.030774
      py      :     0.013227
 52 H s       :     0.798662  s :     0.798662
      pz      :     0.018132  p :     0.068420
      px      :     0.032688
      py      :     0.017600
 53 H s       :     0.807108  s :     0.807108
      pz      :     0.024229  p :     0.073025
      px      :     0.027658
      py      :     0.021138
 54 H s       :     0.797628  s :     0.797628
      pz      :     0.017510  p :     0.069355
      px      :     0.030788
      py      :     0.021057
 55 H s       :     0.796259  s :     0.796259
      pz      :     0.016569  p :     0.070545
      px      :     0.033120
      py      :     0.020856
 56 H s       :     0.799787  s :     0.799787
      pz      :     0.021590  p :     0.060953
      px      :     0.026312
      py      :     0.013051
 57 H s       :     0.805138  s :     0.805138
      pz      :     0.024072  p :     0.070127
      px      :     0.030938
      py      :     0.015117
 58 H s       :     0.801431  s :     0.801431
      pz      :     0.013845  p :     0.061389
      px      :     0.021003
      py      :     0.026541
 59 H s       :     0.800356  s :     0.800356
      pz      :     0.013460  p :     0.059774
      px      :     0.032363
      py      :     0.013951
 60 C s       :     2.771183  s :     2.771183
      pz      :     1.006512  p :     3.026711
      px      :     1.012837
      py      :     1.007362
      dz2     :     0.093447  d :     0.430662
      dxz     :     0.115722
      dyz     :     0.058084
      dx2y2   :     0.082662
      dxy     :     0.080747
      f0      :     0.008925  f :     0.047533
      f+1     :     0.006603
      f-1     :     0.007781
      f+2     :     0.005160
      f-2     :     0.006682
      f+3     :     0.007715
      f-3     :     0.004667
 61 C s       :     2.788762  s :     2.788762
      pz      :     0.992818  p :     3.022394
      px      :     1.016562
      py      :     1.013014
      dz2     :     0.073938  d :     0.403905
      dxz     :     0.093211
      dyz     :     0.089836
      dx2y2   :     0.078430
      dxy     :     0.068489
      f0      :     0.010008  f :     0.045232
      f+1     :     0.006252
      f-1     :     0.005419
      f+2     :     0.004770
      f-2     :     0.006675
      f+3     :     0.005808
      f-3     :     0.006300
 62 C s       :     2.790143  s :     2.790143
      pz      :     0.993840  p :     3.024662
      px      :     1.004162
      py      :     1.026660
      dz2     :     0.110060  d :     0.400894
      dxz     :     0.080014
      dyz     :     0.071130
      dx2y2   :     0.095728
      dxy     :     0.043962
      f0      :     0.006533  f :     0.044395
      f+1     :     0.010049
      f-1     :     0.007767
      f+2     :     0.005654
      f-2     :     0.005910
      f+3     :     0.002794
      f-3     :     0.005689
 63 C s       :     2.776382  s :     2.776382
      pz      :     1.006752  p :     3.036061
      px      :     1.009458
      py      :     1.019850
      dz2     :     0.063412  d :     0.410446
      dxz     :     0.096363
      dyz     :     0.098686
      dx2y2   :     0.067486
      dxy     :     0.084499
      f0      :     0.006742  f :     0.045987
      f+1     :     0.009527
      f-1     :     0.004868
      f+2     :     0.005960
      f-2     :     0.006737
      f+3     :     0.008396
      f-3     :     0.003755
 64 C s       :     2.794754  s :     2.794754
      pz      :     1.000211  p :     3.007265
      px      :     0.996150
      py      :     1.010905
      dz2     :     0.107922  d :     0.415730
      dxz     :     0.091774
      dyz     :     0.069689
      dx2y2   :     0.047099
      dxy     :     0.099246
      f0      :     0.007730  f :     0.045371
      f+1     :     0.009420
      f-1     :     0.007056
      f+2     :     0.007128
      f-2     :     0.005983
      f+3     :     0.003980
      f-3     :     0.004073
 65 H s       :     0.805183  s :     0.805183
      pz      :     0.028504  p :     0.073476
      px      :     0.027883
      py      :     0.017090
 66 H s       :     0.795226  s :     0.795226
      pz      :     0.013752  p :     0.061758
      px      :     0.016829
      py      :     0.031178
 67 H s       :     0.803447  s :     0.803447
      pz      :     0.019784  p :     0.070005
      px      :     0.029279
      py      :     0.020942
 68 H s       :     0.805370  s :     0.805370
      pz      :     0.016540  p :     0.057601
      px      :     0.012806
      py      :     0.028255
 69 H s       :     0.801832  s :     0.801832
      pz      :     0.013087  p :     0.060507
      px      :     0.032611
      py      :     0.014810
 70 H s       :     0.803662  s :     0.803662
      pz      :     0.015730  p :     0.066623
      px      :     0.014519
      py      :     0.036374
 71 H s       :     0.799616  s :     0.799616
      pz      :     0.018584  p :     0.064628
      px      :     0.017641
      py      :     0.028402
 72 H s       :     0.801501  s :     0.801501
      pz      :     0.025800  p :     0.069558
      px      :     0.019112
      py      :     0.024646
 73 H s       :     0.804514  s :     0.804514
      pz      :     0.015083  p :     0.064042
      px      :     0.016204
      py      :     0.032755
 74 H s       :     0.804105  s :     0.804105
      pz      :     0.011388  p :     0.053834
      px      :     0.023056
      py      :     0.019391
 75 C s       :     2.758010  s :     2.758010
      pz      :     1.010396  p :     3.020393
      px      :     1.014781
      py      :     0.995216
      dz2     :     0.115007  d :     0.449496
      dxz     :     0.084608
      dyz     :     0.048996
      dx2y2   :     0.102164
      dxy     :     0.098721
      f0      :     0.005466  f :     0.051770
      f+1     :     0.007703
      f-1     :     0.005603
      f+2     :     0.008590
      f-2     :     0.007773
      f+3     :     0.008193
      f-3     :     0.008440
 76 C s       :     2.782505  s :     2.782505
      pz      :     1.005890  p :     3.014533
      px      :     0.999728
      py      :     1.008915
      dz2     :     0.066380  d :     0.407785
      dxz     :     0.094724
      dyz     :     0.093553
      dx2y2   :     0.066471
      dxy     :     0.086656
      f0      :     0.007455  f :     0.046250
      f+1     :     0.006458
      f-1     :     0.005728
      f+2     :     0.007399
      f-2     :     0.006536
      f+3     :     0.005762
      f-3     :     0.006912
 77 C s       :     2.769505  s :     2.769505
      pz      :     1.008603  p :     3.026204
      px      :     1.008391
      py      :     1.009210
      dz2     :     0.108359  d :     0.424630
      dxz     :     0.093787
      dyz     :     0.037886
      dx2y2   :     0.109981
      dxy     :     0.074618
      f0      :     0.005806  f :     0.049061
      f+1     :     0.006913
      f-1     :     0.005747
      f+2     :     0.007368
      f-2     :     0.008064
      f+3     :     0.006258
      f-3     :     0.008905
 78 C s       :     2.778924  s :     2.778924
      pz      :     1.008178  p :     3.006122
      px      :     1.000388
      py      :     0.997556
      dz2     :     0.060663  d :     0.433475
      dxz     :     0.109162
      dyz     :     0.073937
      dx2y2   :     0.088820
      dxy     :     0.100893
      f0      :     0.004612  f :     0.047266
      f+1     :     0.007075
      f-1     :     0.006052
      f+2     :     0.005910
      f-2     :     0.007059
      f+3     :     0.010176
      f-3     :     0.006381
 79 C s       :     2.756356  s :     2.756356
      pz      :     1.010181  p :     3.029407
      px      :     1.025442
      py      :     0.993784
      dz2     :     0.062705  d :     0.442125
      dxz     :     0.106829
      dyz     :     0.090009
      dx2y2   :     0.109104
      dxy     :     0.073479
      f0      :     0.005402  f :     0.051807
      f+1     :     0.009874
      f-1     :     0.005308
      f+2     :     0.007821
      f-2     :     0.006019
      f+3     :     0.006736
      f-3     :     0.010648
 80 H s       :     0.793479  s :     0.793479
      pz      :     0.013665  p :     0.062094
      px      :     0.015846
      py      :     0.032582
 81 H s       :     0.801512  s :     0.801512
      pz      :     0.037524  p :     0.072179
      px      :     0.016705
      py      :     0.017949
 82 H s       :     0.799876  s :     0.799876
      pz      :     0.023024  p :     0.062543
      px      :     0.016169
      py      :     0.023350
 83 H s       :     0.799499  s :     0.799499
      pz      :     0.017600  p :     0.061237
      px      :     0.025430
      py      :     0.018208
 84 H s       :     0.800477  s :     0.800477
      pz      :     0.014632  p :     0.065731
      px      :     0.014778
      py      :     0.036321
 85 H s       :     0.803971  s :     0.803971
      pz      :     0.034449  p :     0.065946
      px      :     0.015785
      py      :     0.015712
 86 H s       :     0.795911  s :     0.795911
      pz      :     0.016946  p :     0.059043
      px      :     0.016826
      py      :     0.025271
 87 H s       :     0.805836  s :     0.805836
      pz      :     0.028542  p :     0.063897
      px      :     0.020970
      py      :     0.014385
 88 H s       :     0.801343  s :     0.801343
      pz      :     0.029955  p :     0.074474
      px      :     0.027519
      py      :     0.017001
 89 H s       :     0.799046  s :     0.799046
      pz      :     0.018685  p :     0.062889
      px      :     0.014134
      py      :     0.030071


                      *****************************
                      * 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      6.2160     6.0000    -0.2160     3.9871     3.6720     0.3150
  1 C      6.2466     6.0000    -0.2466     3.9734     3.6541     0.3194
  2 C      6.2220     6.0000    -0.2220     3.9586     3.6382     0.3203
  3 C      6.2536     6.0000    -0.2536     3.9903     3.6654     0.3249
  4 C      6.1893     6.0000    -0.1893     4.0079     3.6925     0.3154
  5 H      0.8805     1.0000     0.1195     0.9725     0.9205     0.0520
  6 H      0.8966     1.0000     0.1034     0.9759     0.9234     0.0525
  7 H      0.8995     1.0000     0.1005     0.9804     0.9250     0.0554
  8 H      0.8800     1.0000     0.1200     0.9757     0.9262     0.0495
  9 H      0.8791     1.0000     0.1209     0.9718     0.9218     0.0500
 10 H      0.8925     1.0000     0.1075     0.9740     0.9214     0.0526
 11 H      0.8815     1.0000     0.1185     0.9777     0.9250     0.0527
 12 H      0.8855     1.0000     0.1145     0.9700     0.9172     0.0529
 13 H      0.8784     1.0000     0.1216     0.9758     0.9273     0.0485
 14 H      0.8966     1.0000     0.1034     0.9857     0.9368     0.0489
 15 C      6.2300     6.0000    -0.2300     3.9694     3.6395     0.3299
 16 C      6.2642     6.0000    -0.2642     3.9828     3.6537     0.3291
 17 C      6.2257     6.0000    -0.2257     3.9998     3.6858     0.3140
 18 C      6.2055     6.0000    -0.2055     4.0050     3.6931     0.3119
 19 C      6.2065     6.0000    -0.2065     3.9799     3.6613     0.3186
 20 H      0.8926     1.0000     0.1074     0.9777     0.9249     0.0529
 21 H      0.8790     1.0000     0.1210     0.9713     0.9181     0.0531
 22 H      0.8786     1.0000     0.1214     0.9686     0.9155     0.0531
 23 H      0.8937     1.0000     0.1063     0.9764     0.9240     0.0524
 24 H      0.8855     1.0000     0.1145     0.9754     0.9241     0.0514
 25 H      0.8841     1.0000     0.1159     0.9787     0.9297     0.0490
 26 H      0.8725     1.0000     0.1275     0.9715     0.9238     0.0477
 27 H      0.8919     1.0000     0.1081     0.9747     0.9242     0.0505
 28 H      0.9013     1.0000     0.0987     0.9793     0.9249     0.0544
 29 H      0.8789     1.0000     0.1211     0.9810     0.9324     0.0486
 30 C      6.2532     6.0000    -0.2532     3.9758     3.6565     0.3194
 31 C      6.1691     6.0000    -0.1691     3.9658     3.6565     0.3093
 32 C      6.2321     6.0000    -0.2321     4.0013     3.6848     0.3165
 33 C      6.2281     6.0000    -0.2281     4.0079     3.6935     0.3144
 34 C      6.2046     6.0000    -0.2046     3.9857     3.6696     0.3161
 35 H      0.8891     1.0000     0.1109     0.9778     0.9280     0.0498
 36 H      0.8919     1.0000     0.1081     0.9769     0.9266     0.0503
 37 H      0.8943     1.0000     0.1057     0.9800     0.9293     0.0507
 38 H      0.9011     1.0000     0.0989     0.9808     0.9283     0.0525
 39 H      0.8989     1.0000     0.1011     0.9768     0.9229     0.0540
 40 H      0.8797     1.0000     0.1203     0.9741     0.9208     0.0533
 41 H      0.8903     1.0000     0.1097     0.9772     0.9247     0.0525
 42 H      0.8901     1.0000     0.1099     0.9818     0.9323     0.0495
 43 H      0.8877     1.0000     0.1123     0.9803     0.9305     0.0498
 44 H      0.8901     1.0000     0.1099     0.9802     0.9308     0.0494
 45 C      6.2431     6.0000    -0.2431     3.9746     3.6421     0.3325
 46 C      6.2556     6.0000    -0.2556     3.9611     3.6429     0.3182
 47 C      6.1718     6.0000    -0.1718     3.9835     3.6732     0.3102
 48 C      6.2109     6.0000    -0.2109     4.0077     3.6928     0.3148
 49 C      6.1849     6.0000    -0.1849     3.9929     3.6744     0.3185
 50 H      0.9030     1.0000     0.0970     0.9864     0.9304     0.0560
 51 H      0.8876     1.0000     0.1124     0.9758     0.9220     0.0538
 52 H      0.8946     1.0000     0.1054     0.9788     0.9269     0.0519
 53 H      0.8796     1.0000     0.1204     0.9786     0.9298     0.0488
 54 H      0.8846     1.0000     0.1154     0.9865     0.9385     0.0480
 55 H      0.8875     1.0000     0.1125     0.9830     0.9344     0.0486
 56 H      0.8940     1.0000     0.1060     0.9752     0.9223     0.0530
 57 H      0.9208     1.0000     0.0792     1.0010     0.9482     0.0528
 58 H      0.8841     1.0000     0.1159     0.9794     0.9276     0.0518
 59 H      0.8989     1.0000     0.1011     0.9809     0.9264     0.0545
 60 C      6.1432     6.0000    -0.1432     3.9504     3.6386     0.3118
 61 C      6.2179     6.0000    -0.2179     4.0190     3.6962     0.3229
 62 C      6.2423     6.0000    -0.2423     3.9836     3.6606     0.3230
 63 C      6.2440     6.0000    -0.2440     4.0215     3.7060     0.3155
 64 C      6.2125     6.0000    -0.2125     3.9809     3.6572     0.3237
 65 H      0.8824     1.0000     0.1176     0.9806     0.9333     0.0473
 66 H      0.9612     1.0000     0.0388     1.0266     0.9686     0.0579
 67 H      0.8962     1.0000     0.1038     0.9803     0.9294     0.0509
 68 H      0.8824     1.0000     0.1176     0.9751     0.9224     0.0527
 69 H      0.8912     1.0000     0.1088     0.9839     0.9299     0.0540
 70 H      0.8855     1.0000     0.1145     0.9779     0.9276     0.0503
 71 H      0.8887     1.0000     0.1113     0.9788     0.9277     0.0510
 72 H      0.8806     1.0000     0.1194     0.9784     0.9300     0.0484
 73 H      0.8822     1.0000     0.1178     0.9774     0.9266     0.0507
 74 H      0.8974     1.0000     0.1026     0.9758     0.9199     0.0558
 75 C      6.2226     6.0000    -0.2226     3.9851     3.6722     0.3129
 76 C      6.2142     6.0000    -0.2142     4.0171     3.7018     0.3153
 77 C      6.2018     6.0000    -0.2018     3.9926     3.6834     0.3092
 78 C      6.2376     6.0000    -0.2376     3.9855     3.6663     0.3192
 79 C      6.1840     6.0000    -0.1840     3.9389     3.6289     0.3101
 80 H      0.8954     1.0000     0.1046     0.9716     0.9179     0.0538
 81 H      0.8911     1.0000     0.1089     0.9841     0.9358     0.0483
 82 H      0.8899     1.0000     0.1101     0.9796     0.9281     0.0515
 83 H      0.8880     1.0000     0.1120     0.9782     0.9263     0.0518
 84 H      0.8902     1.0000     0.1098     0.9778     0.9278     0.0500
 85 H      0.8916     1.0000     0.1084     0.9780     0.9279     0.0501
 86 H      0.8933     1.0000     0.1067     0.9738     0.9194     0.0543
 87 H      0.8878     1.0000     0.1122     0.9818     0.9300     0.0518
 88 H      0.9001     1.0000     0.0999     0.9858     0.9376     0.0482
 89 H      0.9151     1.0000     0.0849     0.9882     0.9352     0.0530

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9142 B(  0-C ,  4-C ) :   0.9299 B(  0-C ,  5-H ) :   0.9302 
B(  0-C ,  6-H ) :   0.9465 B(  1-C ,  2-C ) :   0.9035 B(  1-C ,  7-H ) :   0.9440 
B(  1-C ,  8-H ) :   0.9357 B(  2-C ,  3-C ) :   0.9087 B(  2-C ,  9-H ) :   0.9298 
B(  2-C , 10-H ) :   0.9391 B(  3-C ,  4-C ) :   0.9192 B(  3-C , 11-H ) :   0.9320 
B(  3-C , 12-H ) :   0.9446 B(  4-C , 13-H ) :   0.9312 B(  4-C , 14-H ) :   0.9412 
B( 15-C , 16-C ) :   0.9031 B( 15-C , 19-C ) :   0.9135 B( 15-C , 20-H ) :   0.9379 
B( 15-C , 21-H ) :   0.9278 B( 16-C , 17-C ) :   0.9149 B( 16-C , 22-H ) :   0.9337 
B( 16-C , 23-H ) :   0.9305 B( 17-C , 18-C ) :   0.9307 B( 17-C , 24-H ) :   0.9315 
B( 17-C , 25-H ) :   0.9418 B( 18-C , 19-C ) :   0.9189 B( 18-C , 26-H ) :   0.9316 
B( 18-C , 27-H ) :   0.9417 B( 19-C , 28-H ) :   0.9295 B( 19-C , 29-H ) :   0.9359 
B( 30-C , 31-C ) :   0.9084 B( 30-C , 34-C ) :   0.8997 B( 30-C , 35-H ) :   0.9443 
B( 30-C , 36-H ) :   0.9374 B( 31-C , 32-C ) :   0.9382 B( 31-C , 37-H ) :   0.9328 
B( 31-C , 38-H ) :   0.9355 B( 32-C , 33-C ) :   0.9222 B( 32-C , 39-H ) :   0.9303 
B( 32-C , 40-H ) :   0.9249 B( 33-C , 34-C ) :   0.9282 B( 33-C , 41-H ) :   0.9331 
B( 33-C , 42-H ) :   0.9390 B( 34-C , 43-H ) :   0.9419 B( 34-C , 44-H ) :   0.9431 
B( 45-C , 46-C ) :   0.8916 B( 45-C , 49-C ) :   0.9200 B( 45-C , 50-H ) :   0.9364 
B( 45-C , 51-H ) :   0.9293 B( 46-C , 47-C ) :   0.9069 B( 46-C , 52-H ) :   0.9443 
B( 46-C , 53-H ) :   0.9414 B( 47-C , 48-C ) :   0.9150 B( 47-C , 54-H ) :   0.9410 
B( 47-C , 55-H ) :   0.9447 B( 48-C , 49-C ) :   0.9301 B( 48-C , 56-H ) :   0.9300 
B( 48-C , 57-H ) :   0.9478 B( 49-C , 58-H ) :   0.9260 B( 49-C , 59-H ) :   0.9369 
B( 60-C , 61-C ) :   0.9262 B( 60-C , 64-C ) :   0.9030 B( 60-C , 65-H ) :   0.9336 
B( 60-C , 66-H ) :   0.9393 B( 61-C , 62-C ) :   0.9096 B( 61-C , 67-H ) :   0.9513 
B( 61-C , 68-H ) :   0.9187 B( 62-C , 63-C ) :   0.9185 B( 62-C , 69-H ) :   0.9387 
B( 62-C , 70-H ) :   0.9375 B( 63-C , 64-C ) :   0.9293 B( 63-C , 71-H ) :   0.9352 
B( 63-C , 72-H ) :   0.9395 B( 64-C , 73-H ) :   0.9356 B( 64-C , 74-H ) :   0.9253 
B( 75-C , 76-C ) :   0.9254 B( 75-C , 79-C ) :   0.8969 B( 75-C , 80-H ) :   0.9363 
B( 75-C , 81-H ) :   0.9535 B( 76-C , 77-C ) :   0.9294 B( 76-C , 82-H ) :   0.9382 
B( 76-C , 83-H ) :   0.9311 B( 77-C , 78-C ) :   0.9161 B( 77-C , 84-H ) :   0.9424 
B( 77-C , 85-H ) :   0.9362 B( 78-C , 79-C ) :   0.9083 B( 78-C , 86-H ) :   0.9370 
B( 78-C , 87-H ) :   0.9369 B( 79-C , 88-H ) :   0.9351 B( 79-C , 89-H ) :   0.9405 



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

Total time                : 1737.360 sec
Integral trafo            :   17.176 sec (  1.0%)
FC preparation            :   39.811 sec (  2.3%)
I/O of integrals          :    0.624 sec (  0.0%)
K(i,j) Operators          :  100.110 sec (  5.8%)
T(i,j) pair energies      :    7.863 sec (  0.5%)
V-calculation             :    0.138 sec (  0.0%)
V**(-1/2)                 :    0.916 sec (  0.1%)
Gamma(ia|P)               :   92.762 sec (  5.3%)
Gamma-Trafo               :    6.902 sec (  0.4%)
D(virtual)                :    2.789 sec (  0.2%)
D(internal)               :  221.498 sec ( 12.7%)
W(virtual)                :    5.569 sec (  0.3%)
W(internal)               :  570.836 sec ( 32.9%)
L(virtual)                :   85.212 sec (  4.9%)
L(internal)               :    3.416 sec (  0.2%)
G(D)                      :   21.580 sec (  1.2%)
G(Z)                      :   22.630 sec (  1.3%)
Z-Vector Solution         :   55.424 sec (  3.2%)
3-Index Derivative        :  116.624 sec (  6.7%)
2-Index Derivative        :    1.221 sec (  0.1%)
Separable Gradient (RIJ)  :   23.606 sec (  1.4%)
Separable Gradient (COSX) :  166.219 sec (  9.6%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.276499310 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.01549120   0.03115296   0.05417896
  1:  -0.02758900   0.02849870  -0.05539864
  2:   0.03772355  -0.00804437  -0.00394387
  3:  -0.00910533  -0.01904181   0.01217568
  4:   0.03074441  -0.03162456  -0.04476008
  5:  -0.02272874  -0.01165536  -0.00172634
  6:   0.00746768   0.01257029  -0.00036705
  7:   0.00485360  -0.01270009   0.01002733
  8:   0.00490528  -0.01877492  -0.00582354
  9:  -0.00066293   0.00444836   0.00162279
 10:  -0.01712214  -0.00304500  -0.00587647
 11:   0.00989330   0.02060818  -0.00497481
 12:   0.00091468   0.01203181   0.01437583
 13:  -0.00197108   0.00889555  -0.00122479
 14:  -0.00148290  -0.01265631   0.03067355
 15:   0.00863320   0.01465521   0.00117647
 16:   0.01973176  -0.00963445  -0.01987417
 17:   0.03457779  -0.01406519  -0.00405306
 18:  -0.01006474   0.02478254  -0.02780041
 19:   0.05526126  -0.01031826   0.00293070
 20:  -0.00132525  -0.00924008   0.00042178
 21:  -0.02291917  -0.00493155   0.01942674
 22:  -0.02180437  -0.00401612   0.00710554
 23:  -0.01073530  -0.00010905  -0.00011623
 24:   0.00736473   0.00850005   0.00190709
 25:  -0.01290704   0.00735388   0.01216322
 26:   0.00494990  -0.00915997   0.00092597
 27:  -0.01839048   0.00799408   0.00989250
 28:  -0.02692176   0.00257132   0.00246922
 29:  -0.00693216  -0.00479881  -0.00780802
 30:   0.01218469   0.03071107  -0.01555259
 31:   0.00559556  -0.03835985   0.02092914
 32:  -0.04191502   0.00469974  -0.01353527
 33:   0.00790999  -0.00062939  -0.02902781
 34:  -0.01753239  -0.02081338   0.00702688
 35:   0.01203197  -0.00049660   0.00755775
 36:  -0.01051333  -0.00464558  -0.00711533
 37:  -0.01295680   0.00026951   0.00910229
 38:  -0.01535318   0.00275696  -0.01092719
 39:   0.00563824   0.00624695   0.02547778
 40:   0.02263147  -0.00835414  -0.02392494
 41:   0.00532870   0.00292768   0.02340831
 42:   0.00811474   0.01290126   0.00311248
 43:   0.00455975   0.00661168  -0.00709442
 44:   0.01396250   0.00698711   0.01086127
 45:  -0.00115650  -0.00411589   0.00352849
 46:   0.02625817   0.03152609  -0.00568656
 47:  -0.00296200   0.03144327   0.01927550
 48:   0.03958556   0.00012614  -0.02688295
 49:  -0.00842713   0.02176865   0.04540339
 50:   0.01232367   0.00205603  -0.01196669
 51:  -0.02827028  -0.00574724  -0.01396140
 52:   0.00739486  -0.01811240  -0.00551635
 53:  -0.02326317  -0.00669834   0.01449124
 54:   0.00426107  -0.01370762  -0.01291633
 55:  -0.00985542  -0.02449979  -0.00125574
 56:  -0.00694087   0.00131033   0.01160155
 57:  -0.01303728  -0.00553352  -0.00422664
 58:  -0.01553740  -0.01187822  -0.00252037
 59:   0.02095034   0.00177863  -0.00809389
 60:   0.02365370  -0.02306004   0.02771410
 61:  -0.00990124   0.01864389   0.00778467
 62:   0.01421225  -0.00084687  -0.02306139
 63:   0.00371523  -0.02294547  -0.01315733
 64:  -0.02821131   0.02931570  -0.01697114
 65:  -0.02254005   0.00242087  -0.02647880
 66:  -0.00263210   0.01442812  -0.00388722
 67:   0.01109086   0.00671469  -0.01460110
 68:   0.00431023  -0.02868651   0.01242119
 69:  -0.02234429   0.00310157   0.01685465
 70:   0.00219145   0.00304160  -0.00100256
 71:  -0.00019704   0.00436589   0.00348826
 72:  -0.00316437   0.00760541   0.01579869
 73:   0.00104246   0.00864131   0.00303014
 74:   0.02941138  -0.02309177   0.01297499
 75:  -0.03364062  -0.04030263   0.00290253
 76:  -0.01851936  -0.00909960  -0.00307083
 77:  -0.00052938  -0.00637103  -0.00001824
 78:   0.04953305   0.02306681  -0.00752450
 79:  -0.00300706   0.00441582   0.04585587
 80:  -0.01827475   0.01577502  -0.00138865
 81:   0.00080429   0.01343497  -0.02565105
 82:  -0.00194902  -0.00624039   0.01108659
 83:   0.00827661   0.01007960  -0.01086266
 84:  -0.00455070   0.00338529   0.00145651
 85:  -0.00729608  -0.00346932   0.00191415
 86:  -0.00114863  -0.02363156   0.00385707
 87:  -0.00412441   0.00056472  -0.00301785
 88:   0.03222824   0.00699669  -0.02155044
 89:   0.00187749   0.01135902   0.00605182

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.279037
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1571.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.276499310394
-------------------------   --------------------


                            ***************************************
                            *     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  = (39.714857, 32.606553 36.023947)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.94895      -0.02203      -0.23271
Nuclear contribution   :     -0.93991       0.10443       0.24100
                        -----------------------------------------
Total Dipole Moment    :      0.00905       0.08240       0.00829
                        -----------------------------------------
Magnitude (a.u.)       :      0.08331
Magnitude (Debye)      :      0.21175



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002693     0.002533     0.001478 
Rotational constants in MHz :    80.748459    75.942318    44.295513 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.056880     0.014573    -0.059099 
x,y,z [Debye]:    -0.144579     0.037041    -0.150217 

 

                         *** 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  = (39.714857, 32.606553 36.023947)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.94831      -0.02148      -0.23160
Nuclear contribution   :     -0.93991       0.10443       0.24100
                        -----------------------------------------
Total Dipole Moment    :      0.00840       0.08296       0.00940
                        -----------------------------------------
Magnitude (a.u.)       :      0.08391
Magnitude (Debye)      :      0.21328



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002693     0.002533     0.001478 
Rotational constants in MHz :    80.748459    75.942318    44.295513 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.057909     0.015452    -0.058726 
x,y,z [Debye]:    -0.147192     0.039277    -0.149270 

 

                           *** 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  = (39.714857, 32.606553 36.023947)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.93574      -0.03261      -0.21458
Nuclear contribution   :     -0.93991       0.10443       0.24100
                        -----------------------------------------
Total Dipole Moment    :     -0.00416       0.07182       0.02642
                        -----------------------------------------
Magnitude (a.u.)       :      0.07664
Magnitude (Debye)      :      0.19480



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002693     0.002533     0.001478 
Rotational constants in MHz :    80.748459    75.942318    44.295513 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.060777     0.027077    -0.038034 
x,y,z [Debye]:    -0.154484     0.068824    -0.096675 

 

Timings for individual modules:

Sum of individual times         ...     1977.289 sec (=  32.955 min)
GTO integral calculation        ...        5.739 sec (=   0.096 min)   0.3 %
SCF iterations                  ...      230.606 sec (=   3.843 min)  11.7 %
MP2 module                      ...     1740.944 sec (=  29.016 min)  88.0 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 3 seconds 543 msec
