
                                 *****************
                                 * 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  16.76  15.05  19.84  #1
| 14>   C  15.6  14.12  20.14  #2
| 15>   C  14.39  14.86  19.77  #3
| 16>   C  14.67  16.08  18.95  #4
| 17>   C  16.14  16.32  19.13  #5
| 18>   H  17.48  14.51  19.18  #6
| 19>   H  17.22  15.35  20.75  #7
| 20>   H  15.58  13.8  21.16  #8
| 21>   H  15.65  13.22  19.56  #9
| 22>   H  13.73  15.21  20.62  #10
| 23>   H  13.86  14.18  19.11  #11
| 24>   H  14.18  16.98  19.29  #12
| 25>   H  14.47  15.93  17.86  #13
| 26>   H  16.23  17.25  19.73  #14
| 27>   H  16.58  16.48  18.13  #15
| 28>   C  21.59  17.67  19.11  #16
| 29>   C  21.03  19.04  19.67  #17
| 30>   C  19.61  19.08  19.23  #18
| 31>   C  19.37  18.02  18.1  #19
| 32>   C  20.66  17.18  18.02  #20
| 33>   H  21.71  16.86  19.85  #21
| 34>   H  22.58  17.77  18.63  #22
| 35>   H  21.58  19.96  19.32  #23
| 36>   H  21.1  19.05  20.8  #24
| 37>   H  19.31  20.07  18.93  #25
| 38>   H  18.9  18.97  20  #26
| 39>   H  19.16  18.49  17.12  #27
| 40>   H  18.52  17.35  18.37  #28
| 41>   H  21.11  17.34  17  #29
| 42>   H  20.47  16.1  18.15  #30
| 43>   C  19.54  16.74  22.75  #31
| 44>   C  18.81  15.64  23.55  #32
| 45>   C  17.91  16.36  24.57  #33
| 46>   C  17.93  17.88  24.19  #34
| 47>   C  18.77  18.07  22.94  #35
| 48>   H  19.43  16.51  21.66  #36
| 49>   H  20.61  16.78  23.02  #37
| 50>   H  19.43  15.07  24.21  #38
| 51>   H  18.18  15.01  22.93  #39
| 52>   H  18.31  16.27  25.56  #40
| 53>   H  16.87  15.97  24.51  #41
| 54>   H  18.26  18.43  25.09  #42
| 55>   H  16.9  18.3  23.96  #43
| 56>   H  19.48  18.9  23.05  #44
| 57>   H  18.13  18.32  22.06  #45
| 58>   C  20.76  11.97  22.79  #46
| 59>   C  19.49  11.95  23.71  #47
| 60>   C  18.31  11.68  22.77  #48
| 61>   C  18.82  11.64  21.28  #49
| 62>   C  20.4  11.71  21.3  #50
| 63>   H  21.54  11.23  23.17  #51
| 64>   H  21.29  12.96  22.86  #52
| 65>   H  19.28  12.88  24.27  #53
| 66>   H  19.56  11.22  24.54  #54
| 67>   H  17.63  12.47  22.91  #55
| 68>   H  17.88  10.71  22.97  #56
| 69>   H  18.42  12.44  20.64  #57
| 70>   H  18.43  10.67  20.85  #58
| 71>   H  20.67  12.58  20.68  #59
| 72>   H  20.87  10.82  20.93  #60
| 73>   C  12.44  18.69  21.43  #61
| 74>   C  13.57  17.7  21.87  #62
| 75>   C  13.9  18.19  23.35  #63
| 76>   C  12.67  18.92  23.82  #64
| 77>   C  11.69  19.16  22.61  #65
| 78>   H  11.74  18.25  20.7  #66
| 79>   H  12.85  19.54  20.93  #67
| 80>   H  14.44  17.78  21.19  #68
| 81>   H  13.11  16.73  21.79  #69
| 82>   H  14.78  18.85  23.32  #70
| 83>   H  14.19  17.4  24.02  #71
| 84>   H  13  19.86  24.25  #72
| 85>   H  12.13  18.43  24.63  #73
| 86>   H  11.51  20.27  22.39  #74
| 87>   H  10.79  18.58  22.73  #75
| 88>   C  10.17  16.21  16.92  #76
| 89>   C  10.95  16.14  18.21  #77
| 90>   C  10.79  14.7  18.66  #78
| 91>   C  10.53  13.86  17.49  #79
| 92>   C  10.24  14.81  16.32  #80
| 93>   H  10.74  16.91  16.26  #81
| 94>   H  9.16  16.53  17.08  #82
| 95>   H  10.38  16.67  19  #83
| 96>   H  12.02  16.56  18.2  #84
| 97>   H  9.97  14.6  19.37  #85
| 98>   H  11.64  14.26  19.08  #86
| 99>   H  9.6  13.23  17.45  #87
|100>   H  11.38  13.29  17.16  #88
|101>   H  9.3  14.61  15.86  #89
|102>   H  11.1  14.74  15.55  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     16.760000   15.050000   19.840000
  C     15.600000   14.120000   20.140000
  C     14.390000   14.860000   19.770000
  C     14.670000   16.080000   18.950000
  C     16.140000   16.320000   19.130000
  H     17.480000   14.510000   19.180000
  H     17.220000   15.350000   20.750000
  H     15.580000   13.800000   21.160000
  H     15.650000   13.220000   19.560000
  H     13.730000   15.210000   20.620000
  H     13.860000   14.180000   19.110000
  H     14.180000   16.980000   19.290000
  H     14.470000   15.930000   17.860000
  H     16.230000   17.250000   19.730000
  H     16.580000   16.480000   18.130000
  C     21.590000   17.670000   19.110000
  C     21.030000   19.040000   19.670000
  C     19.610000   19.080000   19.230000
  C     19.370000   18.020000   18.100000
  C     20.660000   17.180000   18.020000
  H     21.710000   16.860000   19.850000
  H     22.580000   17.770000   18.630000
  H     21.580000   19.960000   19.320000
  H     21.100000   19.050000   20.800000
  H     19.310000   20.070000   18.930000
  H     18.900000   18.970000   20.000000
  H     19.160000   18.490000   17.120000
  H     18.520000   17.350000   18.370000
  H     21.110000   17.340000   17.000000
  H     20.470000   16.100000   18.150000
  C     19.540000   16.740000   22.750000
  C     18.810000   15.640000   23.550000
  C     17.910000   16.360000   24.570000
  C     17.930000   17.880000   24.190000
  C     18.770000   18.070000   22.940000
  H     19.430000   16.510000   21.660000
  H     20.610000   16.780000   23.020000
  H     19.430000   15.070000   24.210000
  H     18.180000   15.010000   22.930000
  H     18.310000   16.270000   25.560000
  H     16.870000   15.970000   24.510000
  H     18.260000   18.430000   25.090000
  H     16.900000   18.300000   23.960000
  H     19.480000   18.900000   23.050000
  H     18.130000   18.320000   22.060000
  C     20.760000   11.970000   22.790000
  C     19.490000   11.950000   23.710000
  C     18.310000   11.680000   22.770000
  C     18.820000   11.640000   21.280000
  C     20.400000   11.710000   21.300000
  H     21.540000   11.230000   23.170000
  H     21.290000   12.960000   22.860000
  H     19.280000   12.880000   24.270000
  H     19.560000   11.220000   24.540000
  H     17.630000   12.470000   22.910000
  H     17.880000   10.710000   22.970000
  H     18.420000   12.440000   20.640000
  H     18.430000   10.670000   20.850000
  H     20.670000   12.580000   20.680000
  H     20.870000   10.820000   20.930000
  C     12.440000   18.690000   21.430000
  C     13.570000   17.700000   21.870000
  C     13.900000   18.190000   23.350000
  C     12.670000   18.920000   23.820000
  C     11.690000   19.160000   22.610000
  H     11.740000   18.250000   20.700000
  H     12.850000   19.540000   20.930000
  H     14.440000   17.780000   21.190000
  H     13.110000   16.730000   21.790000
  H     14.780000   18.850000   23.320000
  H     14.190000   17.400000   24.020000
  H     13.000000   19.860000   24.250000
  H     12.130000   18.430000   24.630000
  H     11.510000   20.270000   22.390000
  H     10.790000   18.580000   22.730000
  C     10.170000   16.210000   16.920000
  C     10.950000   16.140000   18.210000
  C     10.790000   14.700000   18.660000
  C     10.530000   13.860000   17.490000
  C     10.240000   14.810000   16.320000
  H     10.740000   16.910000   16.260000
  H      9.160000   16.530000   17.080000
  H     10.380000   16.670000   19.000000
  H     12.020000   16.560000   18.200000
  H      9.970000   14.600000   19.370000
  H     11.640000   14.260000   19.080000
  H      9.600000   13.230000   17.450000
  H     11.380000   13.290000   17.160000
  H      9.300000   14.610000   15.860000
  H     11.100000   14.740000   15.550000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   31.671810   28.440378   37.492166
   1 C     6.0000    0    12.011   29.479728   26.682933   38.059084
   2 C     6.0000    0    12.011   27.193159   28.081330   37.359886
   3 C     6.0000    0    12.011   27.722282   30.386796   35.810310
   4 C     6.0000    0    12.011   30.500180   30.840331   36.150461
   5 H     1.0000    0     1.008   33.032413   27.419926   36.244947
   6 H     1.0000    0     1.008   32.541084   29.007296   39.211817
   7 H     1.0000    0     1.008   29.441933   26.078221   39.986605
   8 H     1.0000    0     1.008   29.574214   24.982179   36.963043
   9 H     1.0000    0     1.008   25.945940   28.742734   38.966153
  10 H     1.0000    0     1.008   26.191604   26.796317   36.112666
  11 H     1.0000    0     1.008   26.796317   32.087550   36.452817
  12 H     1.0000    0     1.008   27.344337   30.103337   33.750509
  13 H     1.0000    0     1.008   30.670255   32.597776   37.284297
  14 H     1.0000    0     1.008   31.331659   31.142687   34.260735
  15 C     6.0000    0    12.011   40.799187   33.391461   36.112666
  16 C     6.0000    0    12.011   39.740941   35.980386   37.170913
  17 C     6.0000    0    12.011   37.057529   36.055975   36.339434
  18 C     6.0000    0    12.011   36.603995   34.052865   34.204043
  19 C     6.0000    0    12.011   39.041742   32.465495   34.052865
  20 H     1.0000    0     1.008   41.025954   31.860783   37.511064
  21 H     1.0000    0     1.008   42.670016   33.580433   35.205598
  22 H     1.0000    0     1.008   40.780290   37.718934   36.509509
  23 H     1.0000    0     1.008   39.873221   35.999283   39.306304
  24 H     1.0000    0     1.008   36.490612   37.926804   35.772516
  25 H     1.0000    0     1.008   35.715824   35.848105   37.794523
  26 H     1.0000    0     1.008   36.207153   34.941036   32.352111
  27 H     1.0000    0     1.008   34.997728   32.786748   34.714269
  28 H     1.0000    0     1.008   39.892119   32.767851   32.125344
  29 H     1.0000    0     1.008   38.682694   30.424591   34.298529
  30 C     6.0000    0    12.011   36.925249   31.634015   42.991270
  31 C     6.0000    0    12.011   35.545749   29.555317   44.503050
  32 C     6.0000    0    12.011   33.844995   30.915920   46.430571
  33 C     6.0000    0    12.011   33.882790   33.788303   45.712475
  34 C     6.0000    0    12.011   35.470160   34.147351   43.350318
  35 H     1.0000    0     1.008   36.717379   31.199378   40.931468
  36 H     1.0000    0     1.008   38.947256   31.709605   43.501496
  37 H     1.0000    0     1.008   36.717379   28.478173   45.750270
  38 H     1.0000    0     1.008   34.355221   28.364789   43.331420
  39 H     1.0000    0     1.008   34.600886   30.745844   48.301400
  40 H     1.0000    0     1.008   31.879680   30.178926   46.317188
  41 H     1.0000    0     1.008   34.506399   34.827653   47.413229
  42 H     1.0000    0     1.008   31.936372   34.581988   45.277838
  43 H     1.0000    0     1.008   36.811865   35.715824   43.558187
  44 H     1.0000    0     1.008   34.260735   34.619783   41.687359
  45 C     6.0000    0    12.011   39.230715   22.620022   43.066859
  46 C     6.0000    0    12.011   36.830762   22.582227   44.805407
  47 C     6.0000    0    12.011   34.600886   22.072001   43.029064
  48 C     6.0000    0    12.011   35.564646   21.996412   40.213372
  49 C     6.0000    0    12.011   38.550413   22.128693   40.251167
  50 H     1.0000    0     1.008   40.704701   21.221624   43.784955
  51 H     1.0000    0     1.008   40.232269   24.490851   43.199139
  52 H     1.0000    0     1.008   36.433920   24.339673   45.863653
  53 H     1.0000    0     1.008   36.963043   21.202727   46.373879
  54 H     1.0000    0     1.008   33.315872   23.564885   43.293626
  55 H     1.0000    0     1.008   33.788303   20.238967   43.407009
  56 H     1.0000    0     1.008   34.808755   23.508193   39.003947
  57 H     1.0000    0     1.008   34.827653   20.163378   39.400790
  58 H     1.0000    0     1.008   39.060639   23.772755   39.079536
  59 H     1.0000    0     1.008   39.438584   20.446837   39.551968
  60 C     6.0000    0    12.011   23.508193   35.318981   40.496831
  61 C     6.0000    0    12.011   25.643584   33.448153   41.328311
  62 C     6.0000    0    12.011   26.267193   34.374118   44.125105
  63 C     6.0000    0    12.011   23.942830   35.753618   45.013277
  64 C     6.0000    0    12.011   22.090899   36.207153   42.726708
  65 H     1.0000    0     1.008   22.185385   34.487502   39.117331
  66 H     1.0000    0     1.008   24.282981   36.925249   39.551968
  67 H     1.0000    0     1.008   27.287645   33.599331   40.043297
  68 H     1.0000    0     1.008   24.774310   31.615118   41.177132
  69 H     1.0000    0     1.008   27.930152   35.621338   44.068413
  70 H     1.0000    0     1.008   26.815214   32.881235   45.391222
  71 H     1.0000    0     1.008   24.566440   37.529961   45.825859
  72 H     1.0000    0     1.008   22.922378   34.827653   46.543955
  73 H     1.0000    0     1.008   21.750748   38.304749   42.310968
  74 H     1.0000    0     1.008   20.390145   35.111112   42.953475
  75 C     6.0000    0    12.011   19.218515   30.632461   31.974166
  76 C     6.0000    0    12.011   20.692501   30.500180   34.411913
  77 C     6.0000    0    12.011   20.390145   27.778974   35.262290
  78 C     6.0000    0    12.011   19.898816   26.191604   33.051310
  79 C     6.0000    0    12.011   19.350796   27.986844   30.840331
  80 H     1.0000    0     1.008   20.295659   31.955269   30.726947
  81 H     1.0000    0     1.008   17.309891   31.237173   32.276522
  82 H     1.0000    0     1.008   19.615357   31.501735   35.904797
  83 H     1.0000    0     1.008   22.714508   31.293865   34.393016
  84 H     1.0000    0     1.008   18.840570   27.590002   36.603995
  85 H     1.0000    0     1.008   21.996412   26.947495   36.055975
  86 H     1.0000    0     1.008   18.141371   25.001077   32.975721
  87 H     1.0000    0     1.008   21.505083   25.114460   32.427700
  88 H     1.0000    0     1.008   17.574453   27.608899   29.971056
  89 H     1.0000    0     1.008   20.975960   27.854563   29.385241

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.516739924971     0.00000000     0.00000000
 C      2   1   0     1.465810356083   105.77461391     0.00000000
 C      3   2   1     1.496395669601   113.29424739    13.65772748
 C      4   3   2     1.500299970006   104.35997088   344.25751363
 H      1   2   3     1.116064514264   108.28146197   233.59947668
 H      1   2   3     1.062873463776   109.55539949   112.01242488
 H      2   1   3     1.069205312370   112.73729525   237.14360351
 H      2   1   3     1.071867529128   111.84748740   118.55621823
 H      3   2   1     1.131635983875   116.61442766   250.78288527
 H      3   2   1     1.085771615028   103.89883533   127.74143202
 H      4   3   2     1.079675877289   114.96903305   228.74602576
 H      4   3   2     1.118302284716   113.03503016   101.68637876
 H      5   4   3     1.110405331399   106.15406443   249.03733214
 H      5   4   3     1.104173899347   107.75596381   131.66710683
 C      6   1   2     5.184843295607   102.97250163   189.64819268
 C     16   6   1     1.582434832781   104.02525653   344.46018155
 C     17  16   6     1.487144915602   104.86188101   328.39823485
 C     18  17  16     1.567832899259   109.95156684   344.09113950
 C     16   6   1     1.514298517466    47.59820255   242.03801785
 H     16   6   1     1.103675676999    68.27449528    97.09633818
 H     16   6   1     1.104762417898   140.47828700   184.65107587
 H     17  16   6     1.127563745426   115.08236381   206.64419386
 H     17  16   6     1.132210227829   109.81361569    87.41103944
 H     18  17  16     1.077079384261   111.90609880   218.67859847
 H     18  17  16     1.053138167573   115.12553371   109.90873650
 H     19  18  17     1.106977867891   112.33684478   248.06351379
 H     19  18  17     1.115481958617   110.38203747   126.24723293
 H     20  16   6     1.126277052949   111.13307259   197.00849957
 H     20  16   6     1.104264461078   109.71870826   316.77690838
 C      7   1   2     3.363703316287   157.54838530   169.56313565
 C     31   7   1     1.543664471315    71.79043991   205.76293208
 C     32  31   7     1.539090640606   106.65663626   252.50301473
 C     33  32  31     1.566907782864   106.59579019     9.75905611
 C     34  33  32     1.517959156236   109.15893792     2.33014894
 H     31   7   1     1.119419492416    42.97624668   352.32553813
 H     31   7   1     1.104264461078   145.96161804   306.42463707
 H     32  31   7     1.070000000000   115.16670522   142.18049414
 H     32  31   7     1.085449215763   113.08185724    11.18803519
 H     33  32  31     1.071540946488   110.77614576   253.09587120
 H     33  32  31     1.112339876117   110.30174770   128.92801690
 H     34  33  32     1.105169670232   106.80290107   235.82551808
 H     34  33  32     1.135869710838   113.34230917   121.20427604
 H     35  34  33     1.097770467812   111.71720239   227.22618424
 H     35  34  33     1.116467643956   111.09255659   108.72609982
 C     38  32  31     3.659959016164   114.98968332   266.43589350
 C     46  38  32     1.568343074713    59.26578082   261.48849599
 C     47  46  38     1.532612149241   105.42207886   107.07511801
 C     48  47  46     1.575372971712   109.59178158   355.85940259
 C     46  38  32     1.554766863552   115.42446656     2.86510191
 H     46  38  32     1.140350823212   131.98322068   170.74587313
 H     46  38  32     1.125122215584    53.25593149    97.54149428
 H     47  46  38     1.105712440013   116.11418224   347.31686101
 H     47  46  38     1.107564896518   113.37978633   231.30196227
 H     48  47  46     1.051712888577   106.48905523   236.02169362
 H     48  47  46     1.079722186491   110.56575479   112.76120818
 H     49  48  47     1.099818166789   114.46702906   244.44528713
 H     49  48  47     1.130442391279   105.65643260   128.08827873
 H     50  46  38     1.101907437129   110.51505035    52.76246003
 H     50  46  38     1.072333903222   111.59083346   176.42430348
 C     12   4   3     3.245196450140   152.90386617     8.95497187
 C     61  12   4     1.565439235486    57.66122065    41.09047586
 C     62  61  12     1.593549497192   102.47809107   160.79215352
 C     63  62  61     1.505556375564   105.65488615    22.76463009
 C     61  12   4     1.475059320841   165.47685314     6.37016190
 H     61  12   4     1.102950588195    72.15918417   267.38075588
 H     61  12   4     1.067988763986    84.53795494   160.16561440
 H     62  61  12     1.107113363662   110.42057409    40.54824596
 H     62  61  12     1.076522178127   103.91612870   281.68087004
 H     63  62  61     1.100409014867   108.94810156   262.52536391
 H     63  62  61     1.075685827740   114.10940446   146.81599697
 H     64  63  62     1.085080642164   107.17490833   227.82010780
 H     64  63  62     1.089862376633   114.75932392   112.62604340
 H     65  61  67     1.145818484752   103.58864764    18.43031237
 H     65  61  67     1.077404288092   110.01724794   141.03271826
 C     13   4   3     4.410442154705   111.93689978    79.19277804
 C     76  13   4     1.509105695437    46.44498665   349.97312406
 C     77  76  13     1.517135458685   104.06746786   257.94398480
 C     78  77  76     1.463591473055   109.04876981    25.45786714
 C     76  13   4     1.524762276553    88.90085570   236.95979681
 H     76  13   4     1.118257573191    70.64460565   126.77655235
 H     76  13   4     1.071494283699   154.97716506    25.01672492
 H     77  76  13     1.109008566243   108.72958641   151.10211753
 H     77  76  13     1.149521639640   117.17584754    28.28042099
 H     78  77  76     1.089265807781   111.09191046   264.61893989
 H     78  77  76     1.045227248018   115.65688348   140.85232786
 H     79  78  77     1.124010676106   119.80930761   237.02025052
 H     79  78  77     1.075313907657   114.15031075   103.08078983
 H     80  76  13     1.065457648149   107.56222888   187.03139954
 H     80  76  13     1.156460116044   110.59264828   308.31121937

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.866223074579     0.00000000     0.00000000
 C      2   1   0     2.769980137262   105.77461391     0.00000000
 C      3   2   1     2.827778003531   113.29424739    13.65772748
 C      4   3   2     2.835156062042   104.35997088   344.25751363
 H      1   2   3     2.109056279747   108.28146197   233.59947668
 H      1   2   3     2.008539761550   109.55539949   112.01242488
 H      2   1   3     2.020505221313   112.73729525   237.14360351
 H      2   1   3     2.025536081896   111.84748740   118.55621823
 H      3   2   1     2.138482092814   116.61442766   250.78288527
 H      3   2   1     2.051810996388   103.89883533   127.74143202
 H      4   3   2     2.040291721478   114.96903305   228.74602576
 H      4   3   2     2.113285053051   113.03503016   101.68637876
 H      5   4   3     2.098361973991   106.15406443   249.03733214
 H      5   4   3     2.086586273990   107.75596381   131.66710683
 C      6   1   2     9.797933875995   102.97250163   189.64819268
 C     16   6   1     2.990368458734   104.02525653   344.46018155
 C     17  16   6     2.810296611941   104.86188101   328.39823485
 C     18  17  16     2.962774803352   109.95156684   344.09113950
 C     16   6   1     2.861609483014    47.59820255   242.03801785
 H     16   6   1     2.085644770199    68.27449528    97.09633818
 H     16   6   1     2.087698412876   140.47828700   184.65107587
 H     17  16   6     2.130786677394   115.08236381   206.64419386
 H     17  16   6     2.139567256621   109.81361569    87.41103944
 H     18  17  16     2.035385060746   111.90609880   218.67859847
 H     18  17  16     1.990142717894   115.12553371   109.90873650
 H     19  18  17     2.091885006626   112.33684478   248.06351379
 H     19  18  17     2.107955409116   110.38203747   126.24723293
 H     20  16   6     2.128355180994   111.13307259   197.00849957
 H     20  16   6     2.086757410860   109.71870826   316.77690838
 C      7   1   2     6.356478063545   157.54838530   169.56313565
 C     31   7   1     2.917103093450    71.79043991   205.76293208
 C     32  31   7     2.908459806026   106.65663626   252.50301473
 C     33  32  31     2.961026586723   106.59579019     9.75905611
 C     34  33  32     2.868527087764   109.15893792     2.33014894
 H     31   7   1     2.115396269639    42.97624668   352.32553813
 H     31   7   1     2.086757410860   145.96161804   306.42463707
 H     32  31   7     2.022006963296   115.16670522   142.18049414
 H     32  31   7     2.051201750071   113.08185724    11.18803519
 H     33  32  31     2.024918930145   110.77614576   253.09587120
 H     33  32  31     2.102017733701   110.30174770   128.92801690
 H     34  33  32     2.088468008254   106.80290107   235.82551808
 H     34  33  32     2.146482677301   113.34230917   121.20427604
 H     35  34  33     2.074485542071   111.71720239   227.22618424
 H     35  34  33     2.109818084461   111.09255659   108.72609982
 C     38  32  31     6.916320201926   114.98968332   266.43589350
 C     46  38  32     2.963738895239    59.26578082   261.48849599
 C     47  46  38     2.896217231585   105.42207886   107.07511801
 C     48  47  46     2.977023475317   109.59178158   355.85940259
 C     46  38  32     2.938083574209   115.42446656     2.86510191
 H     46  38  32     2.154950752462   131.98322068   170.74587313
 H     46  38  32     2.126172854644    53.25593149    97.54149428
 H     47  46  38     2.089493694495   116.11418224   347.31686101
 H     47  46  38     2.092994329965   113.37978633   231.30196227
 H     48  47  46     1.987449330927   106.48905523   236.02169362
 H     48  47  46     2.040379233186   110.56575479   112.76120818
 H     49  48  47     2.078355132343   114.46702906   244.44528713
 H     49  48  47     2.136226529692   105.65643260   128.08827873
 H     50  46  38     2.082303281105   110.51505035    52.76246003
 H     50  46  38     2.026417401209   111.59083346   176.42430348
 C     12   4   3     6.132532541538   152.90386617     8.95497187
 C     61  12   4     2.958251434364    57.66122065    41.09047586
 C     62  61  12     3.011372130540   102.47809107   160.79215352
 C     63  62  61     2.845089228994   105.65488615    22.76463009
 C     61  12   4     2.787458147677   165.47685314     6.37016190
 H     61  12   4     2.084274550936    72.15918417   267.38075588
 H     61  12   4     2.018206278038    84.53795494   160.16561440
 H     62  61  12     2.092141056526   110.42057409    40.54824596
 H     62  61  12     2.034332093753   103.91612870   281.68087004
 H     63  62  61     2.079471673396   108.94810156   262.52536391
 H     63  62  61     2.032751620568   114.10940446   146.81599697
 H     64  63  62     2.050505246910   107.17490833   227.82010780
 H     64  63  62     2.059541415501   114.75932392   112.62604340
 H     65  61  67     2.165283135366   103.58864764    18.43031237
 H     65  61  67     2.035999040007   110.01724794   141.03271826
 C     13   4   3     8.334527801894   111.93689978    79.19277804
 C     76  13   4     2.851796471516    46.44498665   349.97312406
 C     77  76  13     2.866970524976   104.06746786   257.94398480
 C     78  77  76     2.765787056017   109.04876981    25.45786714
 C     76  13   4     2.881383122020    88.90085570   236.95979681
 H     76  13   4     2.113200560515    70.64460565   126.77655235
 H     76  13   4     2.024830750254   154.97716506    25.01672492
 H     77  76  13     2.095722470372   108.72958641   151.10211753
 H     77  76  13     2.172281083935   117.17584754    28.28042099
 H     78  77  76     2.058414063750   111.09191046   264.61893989
 H     78  77  76     1.975193246467   115.65688348   140.85232786
 H     79  78  77     2.124072349444   119.80930761   237.02025052
 H     79  78  77     2.032048793468   114.15031075   103.08078983
 H     80  76  13     2.013423162294   107.56222888   187.03139954
 H     80  76  13     2.185392904126   110.59264828   308.31121937

---------------------
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             ...     85096
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    154659
          la=0 lb=0:  29776 shell pairs
          la=1 lb=0:  26816 shell pairs
          la=1 lb=1:   6115 shell pairs
          la=2 lb=0:   9871 shell pairs
          la=2 lb=1:   4399 shell pairs
          la=2 lb=2:    822 shell pairs
          la=3 lb=0:   4485 shell pairs
          la=3 lb=1:   1972 shell pairs
          la=3 lb=2:    690 shell pairs
          la=3 lb=3:    150 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=   3007.467393391205 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 121.1 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   3007.4673933912 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 4.664e-05
Time for diagonalization                   ...    0.258 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.241 sec
Total time needed                          ...    0.510 sec

Time for model grid setup =    0.881 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.1 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   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                  ...    46722
Total number of batches                      ...      786
Average number of points per batch           ...       59
Average number of grid points per atom       ...      519
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                  ...    95008
Total number of batches                      ...     1528
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1056
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                  ...   204749
Total number of batches                      ...     3244
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2275
UseSFitting                                  ... on

Time for X-Grid setup             =    4.315 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3990325443   0.000000000000 0.03425750  0.00043856  0.2208862 0.7000
  1  -1170.0487590288  -0.649726484503 0.02692438  0.00035129  0.1630411 0.7000
                               ***Turning on DIIS***
  2  -1170.4305957736  -0.381836744778 0.01960770  0.00023401  0.1210586 0.7000
  3  -1174.8180078945  -4.387412120936 0.04800043  0.00051512  0.0892316 0.0000
  4  -1170.9803330576   3.837674836941 0.00582013  0.00009689  0.0090153 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  -1171.24201105  -0.2616779928  0.000890  0.000890  0.002424  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.21042566   0.0315853928  0.000383  0.000451  0.003438  0.000038
  7  -1171.21055731  -0.0001316515  0.000121  0.000257  0.001024  0.000014
  8  -1171.21057734  -0.0000200321  0.000042  0.000041  0.000377  0.000004
  9  -1171.21057855  -0.0000012079  0.000009  0.000010  0.000043  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.527975280 Eh
New exchange energy                            =   -177.528080040 Eh
Exchange energy change after final integration =     -0.000104760 Eh
Total energy after final integration           =  -1171.210683317 Eh
Final COS-X integration done in                =    44.818 sec

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

Total Energy       :        -1171.21068332 Eh          -31870.26295 eV

Components:
Nuclear Repulsion  :         3007.46739339 Eh           81837.34830 eV
Electronic Energy  :        -4178.67807671 Eh         -113707.61125 eV
One Electron Energy:        -7567.78229994 Eh         -205929.82565 eV
Two Electron Energy:         3389.10422323 Eh           92222.21440 eV
Max COSX asymmetry :            0.00000641 Eh               0.00017 eV

Virial components:
Potential Energy   :        -2341.81810665 Eh          -63724.11035 eV
Kinetic Energy     :         1170.60742333 Eh           31853.84741 eV
Virial Ratio       :            2.00051534


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

  Last Energy change         ...   -7.2923e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.2204e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0038e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.7882e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.5980e-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     -11.221356      -305.3486 
   1   2.0000     -11.219436      -305.2964 
   2   2.0000     -11.218023      -305.2579 
   3   2.0000     -11.217975      -305.2566 
   4   2.0000     -11.217536      -305.2447 
   5   2.0000     -11.215044      -305.1769 
   6   2.0000     -11.214585      -305.1644 
   7   2.0000     -11.214527      -305.1628 
   8   2.0000     -11.213387      -305.1318 
   9   2.0000     -11.212940      -305.1196 
  10   2.0000     -11.212349      -305.1035 
  11   2.0000     -11.211746      -305.0871 
  12   2.0000     -11.211292      -305.0748 
  13   2.0000     -11.210843      -305.0625 
  14   2.0000     -11.210787      -305.0610 
  15   2.0000     -11.210536      -305.0542 
  16   2.0000     -11.209899      -305.0369 
  17   2.0000     -11.208788      -305.0066 
  18   2.0000     -11.208786      -305.0066 
  19   2.0000     -11.206981      -304.9575 
  20   2.0000     -11.205085      -304.9059 
  21   2.0000     -11.204223      -304.8824 
  22   2.0000     -11.203794      -304.8707 
  23   2.0000     -11.201493      -304.8081 
  24   2.0000     -11.201466      -304.8074 
  25   2.0000     -11.200311      -304.7760 
  26   2.0000     -11.198632      -304.7303 
  27   2.0000     -11.197837      -304.7086 
  28   2.0000     -11.197764      -304.7067 
  29   2.0000     -11.192572      -304.5654 
  30   2.0000      -1.126464       -30.6527 
  31   2.0000      -1.124863       -30.6091 
  32   2.0000      -1.110501       -30.2183 
  33   2.0000      -1.106664       -30.1138 
  34   2.0000      -1.103569       -30.0296 
  35   2.0000      -1.092194       -29.7201 
  36   2.0000      -0.980602       -26.6835 
  37   2.0000      -0.972950       -26.4753 
  38   2.0000      -0.969488       -26.3811 
  39   2.0000      -0.968979       -26.3673 
  40   2.0000      -0.966399       -26.2970 
  41   2.0000      -0.961232       -26.1565 
  42   2.0000      -0.959675       -26.1141 
  43   2.0000      -0.956550       -26.0291 
  44   2.0000      -0.951117       -25.8812 
  45   2.0000      -0.948607       -25.8129 
  46   2.0000      -0.943007       -25.6605 
  47   2.0000      -0.942750       -25.6535 
  48   2.0000      -0.783790       -21.3280 
  49   2.0000      -0.776214       -21.1219 
  50   2.0000      -0.772526       -21.0215 
  51   2.0000      -0.770339       -20.9620 
  52   2.0000      -0.767728       -20.8909 
  53   2.0000      -0.766155       -20.8481 
  54   2.0000      -0.763688       -20.7810 
  55   2.0000      -0.760576       -20.6963 
  56   2.0000      -0.759762       -20.6742 
  57   2.0000      -0.757207       -20.6046 
  58   2.0000      -0.753630       -20.5073 
  59   2.0000      -0.752906       -20.4876 
  60   2.0000      -0.672385       -18.2965 
  61   2.0000      -0.667057       -18.1515 
  62   2.0000      -0.658626       -17.9221 
  63   2.0000      -0.654374       -17.8064 
  64   2.0000      -0.651122       -17.7179 
  65   2.0000      -0.647185       -17.6108 
  66   2.0000      -0.643656       -17.5148 
  67   2.0000      -0.638111       -17.3639 
  68   2.0000      -0.636473       -17.3193 
  69   2.0000      -0.634461       -17.2646 
  70   2.0000      -0.629431       -17.1277 
  71   2.0000      -0.625307       -17.0155 
  72   2.0000      -0.586723       -15.9655 
  73   2.0000      -0.581820       -15.8321 
  74   2.0000      -0.580246       -15.7893 
  75   2.0000      -0.580054       -15.7841 
  76   2.0000      -0.577974       -15.7275 
  77   2.0000      -0.576912       -15.6986 
  78   2.0000      -0.572623       -15.5819 
  79   2.0000      -0.571008       -15.5379 
  80   2.0000      -0.567835       -15.4516 
  81   2.0000      -0.567142       -15.4327 
  82   2.0000      -0.556758       -15.1502 
  83   2.0000      -0.553392       -15.0586 
  84   2.0000      -0.500346       -13.6151 
  85   2.0000      -0.486278       -13.2323 
  86   2.0000      -0.484765       -13.1911 
  87   2.0000      -0.483285       -13.1508 
  88   2.0000      -0.481163       -13.0931 
  89   2.0000      -0.479104       -13.0371 
  90   2.0000      -0.476604       -12.9691 
  91   2.0000      -0.475162       -12.9298 
  92   2.0000      -0.474186       -12.9033 
  93   2.0000      -0.473153       -12.8752 
  94   2.0000      -0.468002       -12.7350 
  95   2.0000      -0.466694       -12.6994 
  96   2.0000      -0.465966       -12.6796 
  97   2.0000      -0.463903       -12.6234 
  98   2.0000      -0.461886       -12.5686 
  99   2.0000      -0.459825       -12.5125 
 100   2.0000      -0.459125       -12.4934 
 101   2.0000      -0.458393       -12.4735 
 102   2.0000      -0.457264       -12.4428 
 103   2.0000      -0.456340       -12.4176 
 104   2.0000      -0.455320       -12.3899 
 105   2.0000      -0.453829       -12.3493 
 106   2.0000      -0.453151       -12.3309 
 107   2.0000      -0.450690       -12.2639 
 108   2.0000      -0.448608       -12.2073 
 109   2.0000      -0.447779       -12.1847 
 110   2.0000      -0.445697       -12.1280 
 111   2.0000      -0.444633       -12.0991 
 112   2.0000      -0.443981       -12.0813 
 113   2.0000      -0.440728       -11.9928 
 114   2.0000      -0.437912       -11.9162 
 115   2.0000      -0.435603       -11.8534 
 116   2.0000      -0.434494       -11.8232 
 117   2.0000      -0.433207       -11.7882 
 118   2.0000      -0.430973       -11.7274 
 119   2.0000      -0.427880       -11.6432 
 120   0.0000       0.103056         2.8043 
 121   0.0000       0.116208         3.1622 
 122   0.0000       0.121827         3.3151 
 123   0.0000       0.131528         3.5790 
 124   0.0000       0.136779         3.7219 
 125   0.0000       0.140261         3.8167 
 126   0.0000       0.146619         3.9897 
 127   0.0000       0.149935         4.0800 
 128   0.0000       0.155275         4.2252 
 129   0.0000       0.160333         4.3629 
 130   0.0000       0.161929         4.4063 
 131   0.0000       0.164513         4.4766 
 132   0.0000       0.170945         4.6516 
 133   0.0000       0.171894         4.6775 
 134   0.0000       0.175815         4.7842 
 135   0.0000       0.178504         4.8573 
 136   0.0000       0.182855         4.9757 
 137   0.0000       0.183928         5.0049 
 138   0.0000       0.186428         5.0730 
 139   0.0000       0.188086         5.1181 
 140   0.0000       0.189271         5.1503 
 141   0.0000       0.190681         5.1887 
 142   0.0000       0.193905         5.2764 
 143   0.0000       0.195006         5.3064 
 144   0.0000       0.198421         5.3993 
 145   0.0000       0.198660         5.4058 
 146   0.0000       0.201409         5.4806 
 147   0.0000       0.210662         5.7324 
 148   0.0000       0.212008         5.7690 
 149   0.0000       0.214808         5.8452 
 150   0.0000       0.217225         5.9110 
 151   0.0000       0.219905         5.9839 
 152   0.0000       0.224996         6.1224 
 153   0.0000       0.230447         6.2708 
 154   0.0000       0.232095         6.3156 
 155   0.0000       0.235193         6.3999 
 156   0.0000       0.237029         6.4499 
 157   0.0000       0.242999         6.6123 
 158   0.0000       0.244962         6.6658 
 159   0.0000       0.249096         6.7782 
 160   0.0000       0.251776         6.8512 
 161   0.0000       0.253678         6.9029 
 162   0.0000       0.256141         6.9699 
 163   0.0000       0.260805         7.0969 
 164   0.0000       0.263410         7.1677 
 165   0.0000       0.266024         7.2389 
 166   0.0000       0.268329         7.3016 
 167   0.0000       0.272767         7.4224 
 168   0.0000       0.273686         7.4474 
 169   0.0000       0.275466         7.4958 
 170   0.0000       0.276679         7.5288 
 171   0.0000       0.279833         7.6146 
 172   0.0000       0.282511         7.6875 
 173   0.0000       0.284038         7.7291 
 174   0.0000       0.284724         7.7477 
 175   0.0000       0.288890         7.8611 
 176   0.0000       0.290641         7.9087 
 177   0.0000       0.292396         7.9565 
 178   0.0000       0.293656         7.9908 
 179   0.0000       0.297451         8.0941 
 180   0.0000       0.299605         8.1527 
 181   0.0000       0.302352         8.2274 
 182   0.0000       0.306082         8.3289 
 183   0.0000       0.307228         8.3601 
 184   0.0000       0.308394         8.3918 
 185   0.0000       0.310292         8.4435 
 186   0.0000       0.312708         8.5092 
 187   0.0000       0.315949         8.5974 
 188   0.0000       0.318543         8.6680 
 189   0.0000       0.322098         8.7647 
 190   0.0000       0.326673         8.8892 
 191   0.0000       0.327681         8.9167 
 192   0.0000       0.330957         9.0058 
 193   0.0000       0.335771         9.1368 
 194   0.0000       0.337350         9.1798 
 195   0.0000       0.339371         9.2348 
 196   0.0000       0.340841         9.2747 
 197   0.0000       0.343035         9.3344 
 198   0.0000       0.347040         9.4434 
 199   0.0000       0.352294         9.5864 
 200   0.0000       0.358624         9.7587 
 201   0.0000       0.359030         9.7697 
 202   0.0000       0.361745         9.8436 
 203   0.0000       0.363356         9.8874 
 204   0.0000       0.365998         9.9593 
 205   0.0000       0.367287         9.9944 
 206   0.0000       0.370216        10.0741 
 207   0.0000       0.375575        10.2199 
 208   0.0000       0.377323        10.2675 
 209   0.0000       0.380241        10.3469 
 210   0.0000       0.382654        10.4125 
 211   0.0000       0.386145        10.5075 
 212   0.0000       0.390396        10.6232 
 213   0.0000       0.393098        10.6968 
 214   0.0000       0.400081        10.8868 
 215   0.0000       0.403390        10.9768 
 216   0.0000       0.406124        11.0512 
 217   0.0000       0.410307        11.1650 
 218   0.0000       0.411815        11.2061 
 219   0.0000       0.413125        11.2417 
 220   0.0000       0.415508        11.3066 
 221   0.0000       0.422736        11.5032 
 222   0.0000       0.426645        11.6096 
 223   0.0000       0.428240        11.6530 
 224   0.0000       0.434853        11.8329 
 225   0.0000       0.439112        11.9488 
 226   0.0000       0.443596        12.0709 
 227   0.0000       0.445600        12.1254 
 228   0.0000       0.446404        12.1473 
 229   0.0000       0.447161        12.1679 
 230   0.0000       0.455809        12.4032 
 231   0.0000       0.457998        12.4627 
 232   0.0000       0.461368        12.5545 
 233   0.0000       0.465330        12.6623 
 234   0.0000       0.474149        12.9022 
 235   0.0000       0.478203        13.0126 
 236   0.0000       0.478993        13.0341 
 237   0.0000       0.484052        13.1717 
 238   0.0000       0.487714        13.2714 
 239   0.0000       0.491063        13.3625 
 240   0.0000       0.493516        13.4292 
 241   0.0000       0.500516        13.6197 
 242   0.0000       0.502725        13.6798 
 243   0.0000       0.506253        13.7759 
 244   0.0000       0.506696        13.7879 
 245   0.0000       0.510253        13.8847 
 246   0.0000       0.515008        14.0141 
 247   0.0000       0.516971        14.0675 
 248   0.0000       0.522264        14.2115 
 249   0.0000       0.525081        14.2882 
 250   0.0000       0.526997        14.3403 
 251   0.0000       0.528060        14.3692 
 252   0.0000       0.532225        14.4826 
 253   0.0000       0.539267        14.6742 
 254   0.0000       0.541800        14.7431 
 255   0.0000       0.545747        14.8505 
 256   0.0000       0.550884        14.9903 
 257   0.0000       0.552196        15.0260 
 258   0.0000       0.553844        15.0709 
 259   0.0000       0.556083        15.1318 
 260   0.0000       0.556833        15.1522 
 261   0.0000       0.561234        15.2720 
 262   0.0000       0.563227        15.3262 
 263   0.0000       0.564614        15.3639 
 264   0.0000       0.566060        15.4033 
 265   0.0000       0.568225        15.4622 
 266   0.0000       0.569343        15.4926 
 267   0.0000       0.574194        15.6246 
 268   0.0000       0.576023        15.6744 
 269   0.0000       0.578744        15.7484 
 270   0.0000       0.579867        15.7790 
 271   0.0000       0.580875        15.8064 
 272   0.0000       0.583206        15.8699 
 273   0.0000       0.584967        15.9178 
 274   0.0000       0.588197        16.0057 
 275   0.0000       0.589678        16.0460 
 276   0.0000       0.590521        16.0689 
 277   0.0000       0.591476        16.0949 
 278   0.0000       0.593854        16.1596 
 279   0.0000       0.597068        16.2471 
 280   0.0000       0.599356        16.3093 
 281   0.0000       0.602632        16.3984 
 282   0.0000       0.604013        16.4360 
 283   0.0000       0.605369        16.4729 
 284   0.0000       0.606459        16.5026 
 285   0.0000       0.609135        16.5754 
 286   0.0000       0.610506        16.6127 
 287   0.0000       0.611654        16.6440 
 288   0.0000       0.613386        16.6911 
 289   0.0000       0.614984        16.7346 
 290   0.0000       0.617853        16.8126 
 291   0.0000       0.621049        16.8996 
 292   0.0000       0.622045        16.9267 
 293   0.0000       0.626155        17.0385 
 294   0.0000       0.627460        17.0741 
 295   0.0000       0.629796        17.1376 
 296   0.0000       0.632008        17.1978 
 297   0.0000       0.633934        17.2502 
 298   0.0000       0.636288        17.3143 
 299   0.0000       0.637917        17.3586 
 300   0.0000       0.639757        17.4087 
 301   0.0000       0.642757        17.4903 
 302   0.0000       0.646885        17.6026 
 303   0.0000       0.648884        17.6570 
 304   0.0000       0.650641        17.7049 
 305   0.0000       0.651921        17.7397 
 306   0.0000       0.654184        17.8012 
 307   0.0000       0.656382        17.8611 
 308   0.0000       0.661131        17.9903 
 309   0.0000       0.665096        18.0982 
 310   0.0000       0.669008        18.2046 
 311   0.0000       0.671287        18.2666 
 312   0.0000       0.674039        18.3415 
 313   0.0000       0.674892        18.3647 
 314   0.0000       0.679015        18.4769 
 315   0.0000       0.684394        18.6233 
 316   0.0000       0.685976        18.6664 
 317   0.0000       0.687815        18.7164 
 318   0.0000       0.691624        18.8201 
 319   0.0000       0.694004        18.8848 
 320   0.0000       0.694914        18.9096 
 321   0.0000       0.698854        19.0168 
 322   0.0000       0.701254        19.0821 
 323   0.0000       0.702508        19.1162 
 324   0.0000       0.704720        19.1764 
 325   0.0000       0.707414        19.2497 
 326   0.0000       0.709280        19.3005 
 327   0.0000       0.711271        19.3547 
 328   0.0000       0.712282        19.3822 
 329   0.0000       0.714862        19.4524 
 330   0.0000       0.715971        19.4826 
 331   0.0000       0.721427        19.6310 
 332   0.0000       0.722279        19.6542 
 333   0.0000       0.726080        19.7577 
 334   0.0000       0.728464        19.8225 
 335   0.0000       0.731912        19.9163 
 336   0.0000       0.733012        19.9463 
 337   0.0000       0.736604        20.0440 
 338   0.0000       0.737694        20.0737 
 339   0.0000       0.740151        20.1405 
 340   0.0000       0.744607        20.2618 
 341   0.0000       0.745416        20.2838 
 342   0.0000       0.747852        20.3501 
 343   0.0000       0.750253        20.4154 
 344   0.0000       0.755395        20.5553 
 345   0.0000       0.763290        20.7702 
 346   0.0000       0.766541        20.8586 
 347   0.0000       0.767100        20.8739 
 348   0.0000       0.777094        21.1458 
 349   0.0000       0.780835        21.2476 
 350   0.0000       0.785449        21.3732 
 351   0.0000       0.788767        21.4634 
 352   0.0000       0.795112        21.6361 
 353   0.0000       0.796539        21.6749 
 354   0.0000       0.803344        21.8601 
 355   0.0000       0.806481        21.9455 
 356   0.0000       0.811707        22.0877 
 357   0.0000       0.812572        22.1112 
 358   0.0000       0.815515        22.1913 
 359   0.0000       0.824013        22.4225 
 360   0.0000       0.825650        22.4671 
 361   0.0000       0.829123        22.5616 
 362   0.0000       0.833869        22.6907 
 363   0.0000       0.843377        22.9495 
 364   0.0000       0.845123        22.9970 
 365   0.0000       0.846854        23.0441 
 366   0.0000       0.849092        23.1050 
 367   0.0000       0.853162        23.2157 
 368   0.0000       0.856778        23.3141 
 369   0.0000       0.860057        23.4033 
 370   0.0000       0.868137        23.6232 
 371   0.0000       0.871419        23.7125 
 372   0.0000       0.874161        23.7871 
 373   0.0000       0.877786        23.8858 
 374   0.0000       0.880231        23.9523 
 375   0.0000       0.883500        24.0413 
 376   0.0000       0.886884        24.1334 
 377   0.0000       0.890049        24.2195 
 378   0.0000       0.895265        24.3614 
 379   0.0000       0.902332        24.5537 
 380   0.0000       0.904067        24.6009 
 381   0.0000       0.910178        24.7672 
 382   0.0000       0.919602        25.0236 
 383   0.0000       0.922028        25.0897 
 384   0.0000       0.929888        25.3035 
 385   0.0000       0.939025        25.5522 
 386   0.0000       0.942135        25.6368 
 387   0.0000       0.947632        25.7864 
 388   0.0000       0.958964        26.0947 
 389   0.0000       0.966229        26.2924 
 390   0.0000       0.967773        26.3344 
 391   0.0000       0.976815        26.5805 
 392   0.0000       0.983161        26.7532 
 393   0.0000       0.992182        26.9986 
 394   0.0000       1.001689        27.2573 
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 1083   0.0000       4.193550       114.1123 
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 1123   0.0000       4.367768       118.8530 
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 1126   0.0000       4.388612       119.4202 
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 1128   0.0000       4.398057       119.6772 
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 1134   0.0000       4.434899       120.6797 
 1135   0.0000       4.443269       120.9075 
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 1160   0.0000       4.591505       124.9412 
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 1197   0.0000       4.857524       132.1799 
 1198   0.0000       4.861269       132.2819 
 1199   0.0000       4.867990       132.4647 
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 1206   0.0000       4.994094       135.8962 
 1207   0.0000       5.005462       136.2055 
 1208   0.0000       5.007627       136.2645 
 1209   0.0000       5.036030       137.0373 
 1210   0.0000       5.049290       137.3982 
 1211   0.0000       5.064361       137.8083 
 1212   0.0000       5.067148       137.8841 
 1213   0.0000       5.075461       138.1103 
 1214   0.0000       5.112607       139.1211 
 1215   0.0000       5.122215       139.3826 
 1216   0.0000       5.128117       139.5431 
 1217   0.0000       5.136725       139.7774 
 1218   0.0000       5.141939       139.9193 
 1219   0.0000       5.145157       140.0069 
 1220   0.0000       5.150118       140.1418 
 1221   0.0000       5.167269       140.6085 
 1222   0.0000       5.175847       140.8420 
 1223   0.0000       5.198372       141.4549 
 1224   0.0000       5.203696       141.5998 
 1225   0.0000       5.213114       141.8560 
 1226   0.0000       5.225734       142.1995 
 1227   0.0000       5.227773       142.2549 
 1228   0.0000       5.231247       142.3495 
 1229   0.0000       5.232331       142.3790 
 1230   0.0000       5.244847       142.7196 
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 1233   0.0000       5.267693       143.3412 
 1234   0.0000       5.269455       143.3892 
 1235   0.0000       5.279291       143.6568 
 1236   0.0000       5.281959       143.7294 
 1237   0.0000       5.289855       143.9443 
 1238   0.0000       5.296977       144.1381 
 1239   0.0000       5.305479       144.3694 
 1240   0.0000       5.305740       144.3765 
 1241   0.0000       5.331469       145.0766 
 1242   0.0000       5.339720       145.3012 
 1243   0.0000       5.343446       145.4026 
 1244   0.0000       5.360756       145.8736 
 1245   0.0000       5.365066       145.9909 
 1246   0.0000       5.370502       146.1388 
 1247   0.0000       5.380769       146.4182 
 1248   0.0000       5.405333       147.0866 
 1249   0.0000       5.408967       147.1855 
 1250   0.0000       5.409631       147.2035 
 1251   0.0000       5.413807       147.3172 
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 1253   0.0000       5.417485       147.4173 
 1254   0.0000       5.434297       147.8747 
 1255   0.0000       5.438434       147.9873 
 1256   0.0000       5.447017       148.2209 
 1257   0.0000       5.458494       148.5332 
 1258   0.0000       5.492438       149.4568 
 1259   0.0000       5.526268       150.3774 
 1260   0.0000      23.242776       632.4681 
 1261   0.0000      23.284143       633.5937 
 1262   0.0000      23.311865       634.3481 
 1263   0.0000      23.326055       634.7342 
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 1266   0.0000      23.534257       640.3997 
 1267   0.0000      23.540034       640.5569 
 1268   0.0000      23.557184       641.0236 
 1269   0.0000      23.585871       641.8042 
 1270   0.0000      23.588777       641.8833 
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 1272   0.0000      23.605544       642.3395 
 1273   0.0000      23.612372       642.5253 
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 1283   0.0000      23.734059       645.8366 
 1284   0.0000      23.747685       646.2074 
 1285   0.0000      23.759700       646.5343 
 1286   0.0000      23.771219       646.8478 
 1287   0.0000      23.776312       646.9864 
 1288   0.0000      23.837249       648.6445 
 1289   0.0000      23.863659       649.3632 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.135293
   1 C :   -0.168592
   2 C :   -0.103648
   3 C :   -0.185564
   4 C :   -0.175169
   5 H :    0.086125
   6 H :    0.042997
   7 H :    0.082030
   8 H :    0.083531
   9 H :    0.076364
  10 H :    0.057975
  11 H :    0.088170
  12 H :    0.081290
  13 H :    0.081062
  14 H :    0.098414
  15 C :   -0.178786
  16 C :   -0.160967
  17 C :   -0.158269
  18 C :   -0.096567
  19 C :   -0.177602
  20 H :    0.092026
  21 H :    0.083557
  22 H :    0.094645
  23 H :    0.081016
  24 H :    0.076424
  25 H :    0.063430
  26 H :    0.084956
  27 H :    0.027359
  28 H :    0.077525
  29 H :    0.082665
  30 C :   -0.186087
  31 C :   -0.139586
  32 C :   -0.168743
  33 C :   -0.132455
  34 C :   -0.175805
  35 H :    0.078468
  36 H :    0.102977
  37 H :    0.081805
  38 H :    0.075335
  39 H :    0.081275
  40 H :    0.081610
  41 H :    0.088253
  42 H :    0.051223
  43 H :    0.083180
  44 H :    0.078740
  45 C :   -0.183965
  46 C :   -0.173525
  47 C :   -0.132087
  48 C :   -0.190297
  49 C :   -0.139050
  50 H :    0.087519
  51 H :    0.084961
  52 H :    0.070740
  53 H :    0.088338
  54 H :    0.076412
  55 H :    0.085146
  56 H :    0.073007
  57 H :    0.080170
  58 H :    0.080153
  59 H :    0.090887
  60 C :   -0.176579
  61 C :   -0.125308
  62 C :   -0.160460
  63 C :   -0.177700
  64 C :   -0.133661
  65 H :    0.075435
  66 H :    0.074087
  67 H :    0.053991
  68 H :    0.064754
  69 H :    0.082041
  70 H :    0.091041
  71 H :    0.079660
  72 H :    0.089620
  73 H :    0.084545
  74 H :    0.078522
  75 C :   -0.139096
  76 C :   -0.169317
  77 C :   -0.143193
  78 C :   -0.161317
  79 C :   -0.180708
  80 H :    0.071887
  81 H :    0.089070
  82 H :    0.064352
  83 H :    0.104005
  84 H :    0.081698
  85 H :    0.077493
  86 H :    0.080761
  87 H :    0.072166
  88 H :    0.077424
  89 H :    0.075087
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.226995
   1 C :   -0.255688
   2 C :   -0.263257
   3 C :   -0.266840
   4 C :   -0.243341
   5 H :    0.125309
   6 H :    0.116093
   7 H :    0.122836
   8 H :    0.124628
   9 H :    0.133269
  10 H :    0.132083
  11 H :    0.121569
  12 H :    0.125214
  13 H :    0.120155
  14 H :    0.123113
  15 C :   -0.241166
  16 C :   -0.239159
  17 C :   -0.256038
  18 C :   -0.228867
  19 C :   -0.255501
  20 H :    0.121420
  21 H :    0.123226
  22 H :    0.126126
  23 H :    0.127396
  24 H :    0.119613
  25 H :    0.112058
  26 H :    0.120171
  27 H :    0.127302
  28 H :    0.124606
  29 H :    0.121321
  30 C :   -0.238821
  31 C :   -0.245554
  32 C :   -0.233376
  33 C :   -0.247315
  34 C :   -0.252019
  35 H :    0.127979
  36 H :    0.122937
  37 H :    0.122287
  38 H :    0.118188
  39 H :    0.115835
  40 H :    0.121449
  41 H :    0.120624
  42 H :    0.124657
  43 H :    0.122898
  44 H :    0.122328
  45 C :   -0.241455
  46 C :   -0.244923
  47 C :   -0.239426
  48 C :   -0.229924
  49 C :   -0.233101
  50 H :    0.123178
  51 H :    0.122923
  52 H :    0.118017
  53 H :    0.118325
  54 H :    0.111017
  55 H :    0.120417
  56 H :    0.116275
  57 H :    0.121788
  58 H :    0.123004
  59 H :    0.113949
  60 C :   -0.268287
  61 C :   -0.221100
  62 C :   -0.240061
  63 C :   -0.238959
  64 C :   -0.241625
  65 H :    0.123735
  66 H :    0.118297
  67 H :    0.120848
  68 H :    0.116903
  69 H :    0.121503
  70 H :    0.116629
  71 H :    0.122299
  72 H :    0.119906
  73 H :    0.135708
  74 H :    0.119995
  75 C :   -0.249802
  76 C :   -0.246621
  77 C :   -0.262905
  78 C :   -0.258217
  79 C :   -0.241756
  80 H :    0.131423
  81 H :    0.120247
  82 H :    0.129921
  83 H :    0.133496
  84 H :    0.128764
  85 H :    0.121944
  86 H :    0.132766
  87 H :    0.121950
  88 H :    0.113585
  89 H :    0.126597

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.775001  s :     2.775001
      pz      :     1.016366  p :     3.025864
      px      :     1.006345
      py      :     1.003153
      dz2     :     0.047848  d :     0.385826
      dxz     :     0.087351
      dyz     :     0.074287
      dx2y2   :     0.080158
      dxy     :     0.096182
      f0      :     0.003415  f :     0.040304
      f+1     :     0.004648
      f-1     :     0.006495
      f+2     :     0.002817
      f-2     :     0.006605
      f+3     :     0.008491
      f-3     :     0.007832
  1 C s       :     2.745098  s :     2.745098
      pz      :     1.007887  p :     3.026248
      px      :     1.020629
      py      :     0.997731
      dz2     :     0.071630  d :     0.436018
      dxz     :     0.068460
      dyz     :     0.083147
      dx2y2   :     0.114128
      dxy     :     0.098653
      f0      :     0.006207  f :     0.048324
      f+1     :     0.003956
      f-1     :     0.002704
      f+2     :     0.007987
      f-2     :     0.007947
      f+3     :     0.011683
      f-3     :     0.007840
  2 C s       :     2.749741  s :     2.749741
      pz      :     1.001132  p :     3.013000
      px      :     1.006671
      py      :     1.005197
      dz2     :     0.054530  d :     0.451048
      dxz     :     0.101512
      dyz     :     0.092125
      dx2y2   :     0.089055
      dxy     :     0.113826
      f0      :     0.003962  f :     0.049467
      f+1     :     0.005484
      f-1     :     0.008987
      f+2     :     0.003959
      f-2     :     0.008380
      f+3     :     0.011270
      f-3     :     0.007425
  3 C s       :     2.757472  s :     2.757472
      pz      :     1.001889  p :     3.028555
      px      :     1.021573
      py      :     1.005092
      dz2     :     0.108685  d :     0.433129
      dxz     :     0.070548
      dyz     :     0.054787
      dx2y2   :     0.091793
      dxy     :     0.107317
      f0      :     0.005825  f :     0.047684
      f+1     :     0.003566
      f-1     :     0.005700
      f+2     :     0.009102
      f-2     :     0.006041
      f+3     :     0.009802
      f-3     :     0.007647
  4 C s       :     2.777237  s :     2.777237
      pz      :     1.007531  p :     3.021484
      px      :     1.026366
      py      :     0.987587
      dz2     :     0.057515  d :     0.402586
      dxz     :     0.085933
      dyz     :     0.070191
      dx2y2   :     0.100476
      dxy     :     0.088470
      f0      :     0.004374  f :     0.042034
      f+1     :     0.006664
      f-1     :     0.003279
      f+2     :     0.007416
      f-2     :     0.003162
      f+3     :     0.006281
      f-3     :     0.010858
  5 H s       :     0.820019  s :     0.820019
      pz      :     0.018651  p :     0.054672
      px      :     0.019759
      py      :     0.016263
  6 H s       :     0.820129  s :     0.820129
      pz      :     0.030335  p :     0.063779
      px      :     0.017726
      py      :     0.015718
  7 H s       :     0.816227  s :     0.816227
      pz      :     0.032702  p :     0.060937
      px      :     0.013358
      py      :     0.014877
  8 H s       :     0.815311  s :     0.815311
      pz      :     0.020129  p :     0.060061
      px      :     0.013016
      py      :     0.026916
  9 H s       :     0.813820  s :     0.813820
      pz      :     0.022196  p :     0.052911
      px      :     0.017439
      py      :     0.013277
 10 H s       :     0.809569  s :     0.809569
      pz      :     0.020519  p :     0.058347
      px      :     0.017296
      py      :     0.020532
 11 H s       :     0.817575  s :     0.817575
      pz      :     0.015210  p :     0.060856
      px      :     0.017607
      py      :     0.028039
 12 H s       :     0.821720  s :     0.821720
      pz      :     0.030342  p :     0.053067
      px      :     0.011781
      py      :     0.010943
 13 H s       :     0.824089  s :     0.824089
      pz      :     0.017509  p :     0.055756
      px      :     0.012139
      py      :     0.026108
 14 H s       :     0.819888  s :     0.819888
      pz      :     0.029922  p :     0.056999
      px      :     0.015416
      py      :     0.011660
 15 C s       :     2.782333  s :     2.782333
      pz      :     1.019634  p :     3.025432
      px      :     1.008350
      py      :     0.997447
      dz2     :     0.064364  d :     0.393902
      dxz     :     0.069617
      dyz     :     0.104831
      dx2y2   :     0.098397
      dxy     :     0.056693
      f0      :     0.006560  f :     0.039499
      f+1     :     0.004575
      f-1     :     0.005511
      f+2     :     0.006829
      f-2     :     0.004523
      f+3     :     0.006397
      f-3     :     0.005105
 16 C s       :     2.782065  s :     2.782065
      pz      :     1.002187  p :     3.019401
      px      :     1.025062
      py      :     0.992153
      dz2     :     0.096113  d :     0.397037
      dxz     :     0.062585
      dyz     :     0.042142
      dx2y2   :     0.087170
      dxy     :     0.109026
      f0      :     0.005725  f :     0.040657
      f+1     :     0.003590
      f-1     :     0.002398
      f+2     :     0.008102
      f-2     :     0.005977
      f+3     :     0.006863
      f-3     :     0.008002
 17 C s       :     2.756472  s :     2.756472
      pz      :     1.018171  p :     3.039435
      px      :     1.017587
      py      :     1.003676
      dz2     :     0.069207  d :     0.417695
      dxz     :     0.114040
      dyz     :     0.055693
      dx2y2   :     0.098258
      dxy     :     0.080498
      f0      :     0.004869  f :     0.042436
      f+1     :     0.008377
      f-1     :     0.004027
      f+2     :     0.006339
      f-2     :     0.004509
      f+3     :     0.006113
      f-3     :     0.008203
 18 C s       :     2.786171  s :     2.786171
      pz      :     1.005159  p :     3.022477
      px      :     1.011143
      py      :     1.006174
      dz2     :     0.084229  d :     0.381545
      dxz     :     0.057105
      dyz     :     0.077279
      dx2y2   :     0.064863
      dxy     :     0.098068
      f0      :     0.004628  f :     0.038674
      f+1     :     0.004457
      f-1     :     0.006157
      f+2     :     0.004791
      f-2     :     0.006265
      f+3     :     0.006229
      f-3     :     0.006147
 19 C s       :     2.778637  s :     2.778637
      pz      :     1.006624  p :     3.022174
      px      :     1.013096
      py      :     1.002454
      dz2     :     0.103985  d :     0.412092
      dxz     :     0.094892
      dyz     :     0.036034
      dx2y2   :     0.104598
      dxy     :     0.072582
      f0      :     0.004841  f :     0.042598
      f+1     :     0.007158
      f-1     :     0.004863
      f+2     :     0.004572
      f-2     :     0.008253
      f+3     :     0.007157
      f-3     :     0.005753
 20 H s       :     0.821360  s :     0.821360
      pz      :     0.021052  p :     0.057220
      px      :     0.012549
      py      :     0.023619
 21 H s       :     0.820078  s :     0.820078
      pz      :     0.016724  p :     0.056696
      px      :     0.028442
      py      :     0.011530
 22 H s       :     0.820735  s :     0.820735
      pz      :     0.013070  p :     0.053139
      px      :     0.015074
      py      :     0.024995
 23 H s       :     0.820164  s :     0.820164
      pz      :     0.032002  p :     0.052441
      px      :     0.010305
      py      :     0.010134
 24 H s       :     0.819242  s :     0.819242
      pz      :     0.016065  p :     0.061145
      px      :     0.014762
      py      :     0.030318
 25 H s       :     0.821664  s :     0.821664
      pz      :     0.026096  p :     0.066278
      px      :     0.023399
      py      :     0.016783
 26 H s       :     0.823396  s :     0.823396
      pz      :     0.028671  p :     0.056433
      px      :     0.012331
      py      :     0.015431
 27 H s       :     0.815647  s :     0.815647
      pz      :     0.012463  p :     0.057050
      px      :     0.024803
      py      :     0.019785
 28 H s       :     0.822754  s :     0.822754
      pz      :     0.027561  p :     0.052639
      px      :     0.014029
      py      :     0.011050
 29 H s       :     0.822491  s :     0.822491
      pz      :     0.011819  p :     0.056189
      px      :     0.012324
      py      :     0.032046
 30 C s       :     2.782749  s :     2.782749
      pz      :     1.004846  p :     3.024768
      px      :     1.013447
      py      :     1.006474
      dz2     :     0.095672  d :     0.391698
      dxz     :     0.034974
      dyz     :     0.071415
      dx2y2   :     0.110580
      dxy     :     0.079056
      f0      :     0.005023  f :     0.039606
      f+1     :     0.003440
      f-1     :     0.005094
      f+2     :     0.005282
      f-2     :     0.007405
      f+3     :     0.006535
      f-3     :     0.006828
 31 C s       :     2.770700  s :     2.770700
      pz      :     1.010655  p :     3.039697
      px      :     1.020321
      py      :     1.008722
      dz2     :     0.057625  d :     0.393614
      dxz     :     0.091698
      dyz     :     0.102275
      dx2y2   :     0.048580
      dxy     :     0.093437
      f0      :     0.006732  f :     0.041542
      f+1     :     0.005341
      f-1     :     0.006037
      f+2     :     0.005784
      f-2     :     0.006472
      f+3     :     0.005652
      f-3     :     0.005523
 32 C s       :     2.781528  s :     2.781528
      pz      :     1.013712  p :     3.020360
      px      :     1.009674
      py      :     0.996974
      dz2     :     0.101974  d :     0.391261
      dxz     :     0.048311
      dyz     :     0.069726
      dx2y2   :     0.089534
      dxy     :     0.081716
      f0      :     0.003723  f :     0.040227
      f+1     :     0.006505
      f-1     :     0.005344
      f+2     :     0.008213
      f-2     :     0.004529
      f+3     :     0.005742
      f-3     :     0.006172
 33 C s       :     2.784022  s :     2.784022
      pz      :     1.013538  p :     3.021980
      px      :     1.011070
      py      :     0.997372
      dz2     :     0.089870  d :     0.401210
      dxz     :     0.057077
      dyz     :     0.103006
      dx2y2   :     0.074631
      dxy     :     0.076626
      f0      :     0.006092  f :     0.040102
      f+1     :     0.004878
      f-1     :     0.007845
      f+2     :     0.005192
      f-2     :     0.005662
      f+3     :     0.004979
      f-3     :     0.005454
 34 C s       :     2.777085  s :     2.777085
      pz      :     1.015836  p :     3.029246
      px      :     1.015520
      py      :     0.997889
      dz2     :     0.089980  d :     0.404294
      dxz     :     0.092575
      dyz     :     0.064014
      dx2y2   :     0.056666
      dxy     :     0.101058
      f0      :     0.005661  f :     0.041394
      f+1     :     0.005438
      f-1     :     0.007239
      f+2     :     0.006032
      f-2     :     0.005411
      f+3     :     0.005580
      f-3     :     0.006032
 35 H s       :     0.817539  s :     0.817539
      pz      :     0.031111  p :     0.054482
      px      :     0.011094
      py      :     0.012276
 36 H s       :     0.820028  s :     0.820028
      pz      :     0.013198  p :     0.057035
      px      :     0.032681
      py      :     0.011156
 37 H s       :     0.814367  s :     0.814367
      pz      :     0.023348  p :     0.063346
      px      :     0.020795
      py      :     0.019203
 38 H s       :     0.822146  s :     0.822146
      pz      :     0.019247  p :     0.059666
      px      :     0.020780
      py      :     0.019639
 39 H s       :     0.822349  s :     0.822349
      pz      :     0.031833  p :     0.061816
      px      :     0.016424
      py      :     0.013558
 40 H s       :     0.823108  s :     0.823108
      pz      :     0.011097  p :     0.055443
      px      :     0.030384
      py      :     0.013962
 41 H s       :     0.822440  s :     0.822440
      pz      :     0.025852  p :     0.056935
      px      :     0.014027
      py      :     0.017057
 42 H s       :     0.822895  s :     0.822895
      pz      :     0.011325  p :     0.052448
      px      :     0.028079
      py      :     0.013043
 43 H s       :     0.819392  s :     0.819392
      pz      :     0.012284  p :     0.057711
      px      :     0.021499
      py      :     0.023927
 44 H s       :     0.823033  s :     0.823033
      pz      :     0.024379  p :     0.054640
      px      :     0.018265
      py      :     0.011996
 45 C s       :     2.798006  s :     2.798006
      pz      :     1.005002  p :     3.020722
      px      :     0.993150
      py      :     1.022570
      dz2     :     0.104670  d :     0.385763
      dxz     :     0.099532
      dyz     :     0.057626
      dx2y2   :     0.037753
      dxy     :     0.086182
      f0      :     0.005803  f :     0.036964
      f+1     :     0.007991
      f-1     :     0.006786
      f+2     :     0.004939
      f-2     :     0.004997
      f+3     :     0.004259
      f-3     :     0.002188
 46 C s       :     2.783466  s :     2.783466
      pz      :     0.997079  p :     3.033464
      px      :     1.006913
      py      :     1.029473
      dz2     :     0.057783  d :     0.388906
      dxz     :     0.094665
      dyz     :     0.103434
      dx2y2   :     0.077335
      dxy     :     0.055689
      f0      :     0.005175  f :     0.039088
      f+1     :     0.010681
      f-1     :     0.002602
      f+2     :     0.005639
      f-2     :     0.005266
      f+3     :     0.003624
      f-3     :     0.006102
 47 C s       :     2.772763  s :     2.772763
      pz      :     0.997549  p :     3.036542
      px      :     1.013806
      py      :     1.025186
      dz2     :     0.112125  d :     0.390117
      dxz     :     0.089508
      dyz     :     0.059329
      dx2y2   :     0.039448
      dxy     :     0.089707
      f0      :     0.005208  f :     0.040004
      f+1     :     0.008753
      f-1     :     0.007600
      f+2     :     0.006335
      f-2     :     0.004801
      f+3     :     0.005205
      f-3     :     0.002101
 48 C s       :     2.799859  s :     2.799859
      pz      :     1.000845  p :     3.023864
      px      :     0.997607
      py      :     1.025412
      dz2     :     0.068671  d :     0.370250
      dxz     :     0.091905
      dyz     :     0.081148
      dx2y2   :     0.062735
      dxy     :     0.065791
      f0      :     0.007987  f :     0.035951
      f+1     :     0.006134
      f-1     :     0.003362
      f+2     :     0.004776
      f-2     :     0.005069
      f+3     :     0.003916
      f-3     :     0.004706
 49 C s       :     2.788688  s :     2.788688
      pz      :     1.005894  p :     3.035422
      px      :     1.000568
      py      :     1.028960
      dz2     :     0.076131  d :     0.371470
      dxz     :     0.080680
      dyz     :     0.084808
      dx2y2   :     0.063065
      dxy     :     0.066786
      f0      :     0.008387  f :     0.037521
      f+1     :     0.006802
      f-1     :     0.003788
      f+2     :     0.005640
      f-2     :     0.003921
      f+3     :     0.004581
      f-3     :     0.004402
 50 H s       :     0.824977  s :     0.824977
      pz      :     0.012059  p :     0.051845
      px      :     0.020072
      py      :     0.019714
 51 H s       :     0.822847  s :     0.822847
      pz      :     0.010646  p :     0.054229
      px      :     0.015533
      py      :     0.028050
 52 H s       :     0.824091  s :     0.824091
      pz      :     0.016858  p :     0.057892
      px      :     0.012337
      py      :     0.028697
 53 H s       :     0.824981  s :     0.824981
      pz      :     0.023193  p :     0.056694
      px      :     0.011210
      py      :     0.022291
 54 H s       :     0.823514  s :     0.823514
      pz      :     0.015142  p :     0.065468
      px      :     0.023302
      py      :     0.027024
 55 H s       :     0.819298  s :     0.819298
      pz      :     0.013659  p :     0.060285
      px      :     0.016191
      py      :     0.030435
 56 H s       :     0.825066  s :     0.825066
      pz      :     0.019488  p :     0.058659
      px      :     0.014669
      py      :     0.024502
 57 H s       :     0.824880  s :     0.824880
      pz      :     0.013479  p :     0.053331
      px      :     0.013049
      py      :     0.026804
 58 H s       :     0.819751  s :     0.819751
      pz      :     0.018053  p :     0.057245
      px      :     0.013246
      py      :     0.025945
 59 H s       :     0.823689  s :     0.823689
      pz      :     0.015441  p :     0.062361
      px      :     0.017470
      py      :     0.029450
 60 C s       :     2.763930  s :     2.763930
      pz      :     1.009694  p :     3.025292
      px      :     1.005548
      py      :     1.010050
      dz2     :     0.073303  d :     0.434957
      dxz     :     0.113162
      dyz     :     0.093975
      dx2y2   :     0.065965
      dxy     :     0.088552
      f0      :     0.009636  f :     0.044108
      f+1     :     0.006049
      f-1     :     0.004464
      f+2     :     0.006505
      f-2     :     0.006912
      f+3     :     0.006525
      f-3     :     0.004019
 61 C s       :     2.791090  s :     2.791090
      pz      :     0.995421  p :     3.029321
      px      :     1.006253
      py      :     1.027647
      dz2     :     0.079638  d :     0.364858
      dxz     :     0.097382
      dyz     :     0.052610
      dx2y2   :     0.072303
      dxy     :     0.062924
      f0      :     0.005358  f :     0.035831
      f+1     :     0.004499
      f-1     :     0.007221
      f+2     :     0.004864
      f-2     :     0.004708
      f+3     :     0.005900
      f-3     :     0.003281
 62 C s       :     2.775690  s :     2.775690
      pz      :     0.992072  p :     3.031516
      px      :     1.015339
      py      :     1.024105
      dz2     :     0.086189  d :     0.393314
      dxz     :     0.072210
      dyz     :     0.084327
      dx2y2   :     0.056956
      dxy     :     0.093633
      f0      :     0.005904  f :     0.039541
      f+1     :     0.009281
      f-1     :     0.004008
      f+2     :     0.006110
      f-2     :     0.003952
      f+3     :     0.005039
      f-3     :     0.005247
 63 C s       :     2.771769  s :     2.771769
      pz      :     0.990584  p :     3.026096
      px      :     1.011977
      py      :     1.023534
      dz2     :     0.066606  d :     0.400564
      dxz     :     0.107929
      dyz     :     0.076976
      dx2y2   :     0.074233
      dxy     :     0.074820
      f0      :     0.006748  f :     0.040531
      f+1     :     0.007468
      f-1     :     0.003789
      f+2     :     0.004338
      f-2     :     0.006606
      f+3     :     0.007882
      f-3     :     0.003700
 64 C s       :     2.775351  s :     2.775351
      pz      :     1.012145  p :     3.017790
      px      :     1.007377
      py      :     0.998268
      dz2     :     0.109465  d :     0.405075
      dxz     :     0.095725
      dyz     :     0.065524
      dx2y2   :     0.066709
      dxy     :     0.067651
      f0      :     0.007396  f :     0.043409
      f+1     :     0.007728
      f-1     :     0.007355
      f+2     :     0.007201
      f-2     :     0.007564
      f+3     :     0.001385
      f-3     :     0.004779
 65 H s       :     0.819775  s :     0.819775
      pz      :     0.020727  p :     0.056491
      px      :     0.020538
      py      :     0.015226
 66 H s       :     0.819934  s :     0.819934
      pz      :     0.018085  p :     0.061769
      px      :     0.016660
      py      :     0.027024
 67 H s       :     0.821702  s :     0.821702
      pz      :     0.020410  p :     0.057449
      px      :     0.025350
      py      :     0.011689
 68 H s       :     0.819734  s :     0.819734
      pz      :     0.013161  p :     0.063363
      px      :     0.018419
      py      :     0.031783
 69 H s       :     0.821061  s :     0.821061
      pz      :     0.012086  p :     0.057436
      px      :     0.025164
      py      :     0.020186
 70 H s       :     0.821666  s :     0.821666
      pz      :     0.021648  p :     0.061705
      px      :     0.014475
      py      :     0.025583
 71 H s       :     0.818103  s :     0.818103
      pz      :     0.016028  p :     0.059598
      px      :     0.014809
      py      :     0.028761
 72 H s       :     0.821185  s :     0.821185
      pz      :     0.024298  p :     0.058909
      px      :     0.017314
      py      :     0.017297
 73 H s       :     0.814221  s :     0.814221
      pz      :     0.011209  p :     0.050071
      px      :     0.009475
      py      :     0.029388
 74 H s       :     0.819633  s :     0.819633
      pz      :     0.013222  p :     0.060372
      px      :     0.027614
      py      :     0.019535
 75 C s       :     2.766302  s :     2.766302
      pz      :     1.007417  p :     3.021137
      px      :     1.011240
      py      :     1.002480
      dz2     :     0.082866  d :     0.417865
      dxz     :     0.068547
      dyz     :     0.113299
      dx2y2   :     0.081501
      dxy     :     0.071653
      f0      :     0.007180  f :     0.044498
      f+1     :     0.004824
      f-1     :     0.008728
      f+2     :     0.005397
      f-2     :     0.008339
      f+3     :     0.005385
      f-3     :     0.004644
 76 C s       :     2.773017  s :     2.773017
      pz      :     1.006681  p :     3.015064
      px      :     1.006867
      py      :     1.001515
      dz2     :     0.086462  d :     0.414235
      dxz     :     0.065054
      dyz     :     0.109621
      dx2y2   :     0.077140
      dxy     :     0.075959
      f0      :     0.005934  f :     0.044305
      f+1     :     0.005356
      f-1     :     0.008951
      f+2     :     0.006230
      f-2     :     0.007851
      f+3     :     0.005188
      f-3     :     0.004795
 77 C s       :     2.742776  s :     2.742776
      pz      :     1.010597  p :     3.028163
      px      :     1.012283
      py      :     1.005283
      dz2     :     0.071278  d :     0.443436
      dxz     :     0.100611
      dyz     :     0.111900
      dx2y2   :     0.084311
      dxy     :     0.075337
      f0      :     0.009858  f :     0.048530
      f+1     :     0.003023
      f-1     :     0.009613
      f+2     :     0.008068
      f-2     :     0.006351
      f+3     :     0.006087
      f-3     :     0.005530
 78 C s       :     2.759589  s :     2.759589
      pz      :     1.018386  p :     3.016868
      px      :     0.996288
      py      :     1.002195
      dz2     :     0.113153  d :     0.434086
      dxz     :     0.077836
      dyz     :     0.101750
      dx2y2   :     0.032301
      dxy     :     0.109045
      f0      :     0.008158  f :     0.047674
      f+1     :     0.007644
      f-1     :     0.008026
      f+2     :     0.010132
      f-2     :     0.006619
      f+3     :     0.001539
      f-3     :     0.005557
 79 C s       :     2.777365  s :     2.777365
      pz      :     0.994390  p :     3.008511
      px      :     1.005792
      py      :     1.008329
      dz2     :     0.061422  d :     0.412620
      dxz     :     0.105455
      dyz     :     0.095623
      dx2y2   :     0.089044
      dxy     :     0.061077
      f0      :     0.007618  f :     0.043260
      f+1     :     0.002239
      f-1     :     0.009664
      f+2     :     0.006875
      f-2     :     0.005423
      f+3     :     0.007705
      f-3     :     0.003737
 80 H s       :     0.814899  s :     0.814899
      pz      :     0.018432  p :     0.053679
      px      :     0.016632
      py      :     0.018615
 81 H s       :     0.818518  s :     0.818518
      pz      :     0.013678  p :     0.061235
      px      :     0.032418
      py      :     0.015139
 82 H s       :     0.814498  s :     0.814498
      pz      :     0.022071  p :     0.055581
      px      :     0.017284
      py      :     0.016226
 83 H s       :     0.815264  s :     0.815264
      pz      :     0.009130  p :     0.051239
      px      :     0.029862
      py      :     0.012247
 84 H s       :     0.814040  s :     0.814040
      pz      :     0.020742  p :     0.057196
      px      :     0.024484
      py      :     0.011970
 85 H s       :     0.811249  s :     0.811249
      pz      :     0.018448  p :     0.066807
      px      :     0.029373
      py      :     0.018986
 86 H s       :     0.813452  s :     0.813452
      pz      :     0.011409  p :     0.053782
      px      :     0.025250
      py      :     0.017123
 87 H s       :     0.817662  s :     0.817662
      pz      :     0.015780  p :     0.060387
      px      :     0.025943
      py      :     0.018665
 88 H s       :     0.823822  s :     0.823822
      pz      :     0.017066  p :     0.062593
      px      :     0.030686
      py      :     0.014841
 89 H s       :     0.825223  s :     0.825223
      pz      :     0.018127  p :     0.048181
      px      :     0.020683
      py      :     0.009371


                      *****************************
                      * 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      6.1353     6.0000    -0.1353     3.8953     3.8953     0.0000
  1 C      6.1686     6.0000    -0.1686     3.9329     3.9329    -0.0000
  2 C      6.1036     6.0000    -0.1036     3.8732     3.8732    -0.0000
  3 C      6.1856     6.0000    -0.1856     3.8989     3.8989     0.0000
  4 C      6.1752     6.0000    -0.1752     3.8857     3.8857     0.0000
  5 H      0.9139     1.0000     0.0861     0.9772     0.9772    -0.0000
  6 H      0.9570     1.0000     0.0430     1.0080     1.0080    -0.0000
  7 H      0.9180     1.0000     0.0820     0.9792     0.9792     0.0000
  8 H      0.9165     1.0000     0.0835     0.9741     0.9741     0.0000
  9 H      0.9236     1.0000     0.0764     0.9737     0.9737    -0.0000
 10 H      0.9420     1.0000     0.0580     0.9814     0.9814    -0.0000
 11 H      0.9118     1.0000     0.0882     0.9676     0.9676     0.0000
 12 H      0.9187     1.0000     0.0813     0.9698     0.9698     0.0000
 13 H      0.9189     1.0000     0.0811     0.9695     0.9695     0.0000
 14 H      0.9016     1.0000     0.0984     0.9696     0.9696     0.0000
 15 C      6.1788     6.0000    -0.1788     3.8995     3.8995    -0.0000
 16 C      6.1610     6.0000    -0.1610     3.9027     3.9027    -0.0000
 17 C      6.1583     6.0000    -0.1583     3.9010     3.9010     0.0000
 18 C      6.0966     6.0000    -0.0966     3.8587     3.8587     0.0000
 19 C      6.1776     6.0000    -0.1776     3.8902     3.8902    -0.0000
 20 H      0.9080     1.0000     0.0920     0.9719     0.9719    -0.0000
 21 H      0.9164     1.0000     0.0836     0.9751     0.9751    -0.0000
 22 H      0.9054     1.0000     0.0946     0.9698     0.9698    -0.0000
 23 H      0.9190     1.0000     0.0810     0.9760     0.9760    -0.0000
 24 H      0.9236     1.0000     0.0764     0.9787     0.9787     0.0000
 25 H      0.9366     1.0000     0.0634     0.9801     0.9801     0.0000
 26 H      0.9150     1.0000     0.0850     0.9755     0.9755     0.0000
 27 H      0.9726     1.0000     0.0274     1.0162     1.0162     0.0000
 28 H      0.9225     1.0000     0.0775     0.9714     0.9714    -0.0000
 29 H      0.9173     1.0000     0.0827     0.9721     0.9721    -0.0000
 30 C      6.1861     6.0000    -0.1861     3.9243     3.9243    -0.0000
 31 C      6.1396     6.0000    -0.1396     3.8635     3.8635     0.0000
 32 C      6.1687     6.0000    -0.1687     3.9162     3.9162     0.0000
 33 C      6.1325     6.0000    -0.1325     3.8847     3.8847     0.0000
 34 C      6.1758     6.0000    -0.1758     3.8984     3.8984     0.0000
 35 H      0.9215     1.0000     0.0785     0.9760     0.9760    -0.0000
 36 H      0.8970     1.0000     0.1030     0.9681     0.9681    -0.0000
 37 H      0.9182     1.0000     0.0818     0.9804     0.9804     0.0000
 38 H      0.9247     1.0000     0.0753     0.9748     0.9748    -0.0000
 39 H      0.9187     1.0000     0.0813     0.9801     0.9801     0.0000
 40 H      0.9184     1.0000     0.0816     0.9745     0.9745     0.0000
 41 H      0.9117     1.0000     0.0883     0.9743     0.9743     0.0000
 42 H      0.9488     1.0000     0.0512     0.9904     0.9904     0.0000
 43 H      0.9168     1.0000     0.0832     0.9819     0.9819     0.0000
 44 H      0.9213     1.0000     0.0787     0.9700     0.9700     0.0000
 45 C      6.1840     6.0000    -0.1840     3.8767     3.8767    -0.0000
 46 C      6.1735     6.0000    -0.1735     3.8858     3.8858    -0.0000
 47 C      6.1321     6.0000    -0.1321     3.8737     3.8737     0.0000
 48 C      6.1903     6.0000    -0.1903     3.8855     3.8855     0.0000
 49 C      6.1390     6.0000    -0.1390     3.8952     3.8952    -0.0000
 50 H      0.9125     1.0000     0.0875     0.9729     0.9729     0.0000
 51 H      0.9150     1.0000     0.0850     0.9720     0.9720    -0.0000
 52 H      0.9293     1.0000     0.0707     0.9799     0.9799    -0.0000
 53 H      0.9117     1.0000     0.0883     0.9733     0.9733    -0.0000
 54 H      0.9236     1.0000     0.0764     0.9756     0.9756     0.0000
 55 H      0.9149     1.0000     0.0851     0.9744     0.9744     0.0000
 56 H      0.9270     1.0000     0.0730     0.9863     0.9863     0.0000
 57 H      0.9198     1.0000     0.0802     0.9755     0.9755     0.0000
 58 H      0.9198     1.0000     0.0802     0.9776     0.9776     0.0000
 59 H      0.9091     1.0000     0.0909     0.9766     0.9766     0.0000
 60 C      6.1766     6.0000    -0.1766     3.8967     3.8967     0.0000
 61 C      6.1253     6.0000    -0.1253     3.8833     3.8833    -0.0000
 62 C      6.1605     6.0000    -0.1605     3.8981     3.8981    -0.0000
 63 C      6.1777     6.0000    -0.1777     3.9380     3.9380    -0.0000
 64 C      6.1337     6.0000    -0.1337     3.9205     3.9205    -0.0000
 65 H      0.9246     1.0000     0.0754     0.9828     0.9828     0.0000
 66 H      0.9259     1.0000     0.0741     0.9736     0.9736     0.0000
 67 H      0.9460     1.0000     0.0540     0.9819     0.9819    -0.0000
 68 H      0.9352     1.0000     0.0648     0.9852     0.9852     0.0000
 69 H      0.9180     1.0000     0.0820     0.9734     0.9734    -0.0000
 70 H      0.9090     1.0000     0.0910     0.9795     0.9795    -0.0000
 71 H      0.9203     1.0000     0.0797     0.9756     0.9756    -0.0000
 72 H      0.9104     1.0000     0.0896     0.9740     0.9740    -0.0000
 73 H      0.9155     1.0000     0.0845     0.9740     0.9740     0.0000
 74 H      0.9215     1.0000     0.0785     0.9797     0.9797     0.0000
 75 C      6.1391     6.0000    -0.1391     3.9099     3.9099     0.0000
 76 C      6.1693     6.0000    -0.1693     3.8609     3.8609     0.0000
 77 C      6.1432     6.0000    -0.1432     3.8925     3.8925     0.0000
 78 C      6.1613     6.0000    -0.1613     3.8805     3.8805     0.0000
 79 C      6.1807     6.0000    -0.1807     3.8882     3.8882    -0.0000
 80 H      0.9281     1.0000     0.0719     0.9804     0.9804     0.0000
 81 H      0.9109     1.0000     0.0891     0.9732     0.9732     0.0000
 82 H      0.9356     1.0000     0.0644     0.9772     0.9772     0.0000
 83 H      0.8960     1.0000     0.1040     0.9735     0.9735     0.0000
 84 H      0.9183     1.0000     0.0817     0.9760     0.9760     0.0000
 85 H      0.9225     1.0000     0.0775     0.9890     0.9890     0.0000
 86 H      0.9192     1.0000     0.0808     0.9769     0.9769     0.0000
 87 H      0.9278     1.0000     0.0722     0.9783     0.9783    -0.0000
 88 H      0.9226     1.0000     0.0774     0.9808     0.9808    -0.0000
 89 H      0.9249     1.0000     0.0751     0.9727     0.9727    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9874 B(  0-C ,  4-C ) :   0.9701 B(  0-C ,  5-H ) :   0.9861 
B(  0-C ,  6-H ) :   0.9966 B(  1-C ,  2-C ) :   0.9699 B(  1-C ,  7-H ) :   0.9939 
B(  1-C ,  8-H ) :   0.9981 B(  2-C ,  3-C ) :   0.9720 B(  2-C ,  9-H ) :   0.9919 
B(  2-C , 10-H ) :   1.0012 B(  3-C ,  4-C ) :   0.9623 B(  3-C , 11-H ) :   0.9992 
B(  3-C , 12-H ) :   0.9817 B(  4-C , 13-H ) :   0.9997 B(  4-C , 14-H ) :   0.9957 
B( 15-C , 16-C ) :   0.9793 B( 15-C , 19-C ) :   0.9687 B( 15-C , 20-H ) :   0.9883 
B( 15-C , 21-H ) :   0.9928 B( 16-C , 17-C ) :   0.9706 B( 16-C , 22-H ) :   0.9865 
B( 16-C , 23-H ) :   0.9886 B( 17-C , 18-C ) :   0.9639 B( 17-C , 24-H ) :   0.9939 
B( 17-C , 25-H ) :   1.0007 B( 18-C , 19-C ) :   0.9628 B( 18-C , 26-H ) :   0.9885 
B( 18-C , 27-H ) :   0.9983 B( 19-C , 28-H ) :   0.9926 B( 19-C , 29-H ) :   0.9917 
B( 30-C , 31-C ) :   0.9711 B( 30-C , 34-C ) :   0.9889 B( 30-C , 35-H ) :   0.9972 
B( 30-C , 36-H ) :   0.9790 B( 31-C , 32-C ) :   0.9651 B( 31-C , 37-H ) :   0.9958 
B( 31-C , 38-H ) :   0.9860 B( 32-C , 33-C ) :   0.9783 B( 32-C , 39-H ) :   0.9980 
B( 32-C , 40-H ) :   0.9878 B( 33-C , 34-C ) :   0.9642 B( 33-C , 41-H ) :   0.9957 
B( 33-C , 42-H ) :   0.9969 B( 34-C , 43-H ) :   0.9902 B( 34-C , 44-H ) :   0.9887 
B( 45-C , 46-C ) :   0.9570 B( 45-C , 49-C ) :   0.9747 B( 45-C , 50-H ) :   0.9902 
B( 45-C , 51-H ) :   0.9903 B( 46-C , 47-C ) :   0.9635 B( 46-C , 52-H ) :   0.9977 
B( 46-C , 53-H ) :   0.9899 B( 47-C , 48-C ) :   0.9619 B( 47-C , 54-H ) :   0.9935 
B( 47-C , 55-H ) :   0.9927 B( 48-C , 49-C ) :   0.9672 B( 48-C , 56-H ) :   0.9946 
B( 48-C , 57-H ) :   0.9931 B( 49-C , 58-H ) :   0.9924 B( 49-C , 59-H ) :   0.9868 
B( 60-C , 61-C ) :   0.9722 B( 60-C , 64-C ) :   0.9787 B( 60-C , 65-H ) :   0.9921 
B( 60-C , 66-H ) :   0.9974 B( 61-C , 62-C ) :   0.9666 B( 61-C , 67-H ) :   0.9816 
B( 61-C , 68-H ) :   0.9884 B( 62-C , 63-C ) :   0.9786 B( 62-C , 69-H ) :   0.9937 
B( 62-C , 70-H ) :   0.9890 B( 63-C , 64-C ) :   0.9941 B( 63-C , 71-H ) :   0.9944 
B( 63-C , 72-H ) :   0.9935 B( 64-C , 73-H ) :   0.9850 B( 64-C , 74-H ) :   0.9923 
B( 75-C , 76-C ) :   0.9790 B( 75-C , 79-C ) :   0.9833 B( 75-C , 80-H ) :   0.9845 
B( 75-C , 81-H ) :   0.9889 B( 76-C , 77-C ) :   0.9550 B( 76-C , 82-H ) :   0.9918 
B( 76-C , 83-H ) :   0.9780 B( 77-C , 78-C ) :   0.9771 B( 77-C , 84-H ) :   0.9934 
B( 77-C , 85-H ) :   0.9955 B( 78-C , 79-C ) :   0.9545 B( 78-C , 86-H ) :   0.9919 
B( 78-C , 87-H ) :   0.9950 B( 79-C , 88-H ) :   0.9968 B( 79-C , 89-H ) :   0.9879 


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

Total SCF time: 0 days 0 hours 4 min 7 sec 

Total time                  ....     247.554 sec
Sum of individual times     ....     243.525 sec  ( 98.4%)

Fock matrix formation       ....     229.415 sec  ( 92.7%)
  Split-RI-J                ....      21.697 sec  (  9.5% of F)
  Chain of spheres X        ....     206.673 sec  ( 90.1% of F)
Diagonalization             ....       2.139 sec  (  0.9%)
Density matrix formation    ....       0.338 sec  (  0.1%)
Population analysis         ....       0.561 sec  (  0.2%)
Initial guess               ....       2.033 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.683 sec  (  0.7%)
SOSCF solution              ....       2.161 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 297.0 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.137 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.905 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 (    1.847 sec)
  Aux angular momentum 1               ... done (    2.853 sec)
  Aux angular momentum 2               ... done (    2.956 sec)
  Aux angular momentum 3               ... done (    1.915 sec)
  Aux angular momentum 4               ... done (    0.798 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.690 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.788 sec

IA-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.452 sec

  Phase 2 completed in     7.865 sec
RI-Integral transformation completed in    18.563 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 =  1233.509 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.073187713 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                  ...    24067
Total number of batches                      ...      414
Average number of points per batch           ...       58
Average number of grid points per atom       ...      267

Memory available               ... 4103.8 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6584e-01 (   9.6 sec)
     CP-SCF ITERATION   1:   3.5063e-02 (   9.7 sec)
     CP-SCF ITERATION   2:   7.7419e-03 (   9.7 sec)
     CP-SCF ITERATION   3:   1.4956e-03 (   9.9 sec)
     CP-SCF ITERATION   4:   4.3375e-04 (   9.8 sec)
     CP-SCF ITERATION   5:   9.0019e-05 (   9.8 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                  ...   402755
Total number of batches                      ...     6341
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4475
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 :   -0.141915
   1 C :   -0.176670
   2 C :   -0.111653
   3 C :   -0.195985
   4 C :   -0.184036
   5 H :    0.090026
   6 H :    0.046908
   7 H :    0.086008
   8 H :    0.087502
   9 H :    0.080362
  10 H :    0.062649
  11 H :    0.092457
  12 H :    0.085686
  13 H :    0.085204
  14 H :    0.102774
  15 C :   -0.186587
  16 C :   -0.168465
  17 C :   -0.165809
  18 C :   -0.103765
  19 C :   -0.185405
  20 H :    0.095812
  21 H :    0.087523
  22 H :    0.098522
  23 H :    0.084746
  24 H :    0.080512
  25 H :    0.066737
  26 H :    0.088860
  27 H :    0.030496
  28 H :    0.081390
  29 H :    0.086550
  30 C :   -0.194301
  31 C :   -0.146685
  32 C :   -0.176718
  33 C :   -0.140988
  34 C :   -0.182723
  35 H :    0.082436
  36 H :    0.107048
  37 H :    0.085885
  38 H :    0.079258
  39 H :    0.085162
  40 H :    0.085372
  41 H :    0.092232
  42 H :    0.054820
  43 H :    0.087106
  44 H :    0.082460
  45 C :   -0.191413
  46 C :   -0.181688
  47 C :   -0.139604
  48 C :   -0.197729
  49 C :   -0.146354
  50 H :    0.091277
  51 H :    0.088674
  52 H :    0.074459
  53 H :    0.092342
  54 H :    0.079997
  55 H :    0.089113
  56 H :    0.076563
  57 H :    0.084013
  58 H :    0.083939
  59 H :    0.094607
  60 C :   -0.184217
  61 C :   -0.132984
  62 C :   -0.168403
  63 C :   -0.185558
  64 C :   -0.141874
  65 H :    0.079266
  66 H :    0.078121
  67 H :    0.058455
  68 H :    0.068839
  69 H :    0.086027
  70 H :    0.095053
  71 H :    0.083523
  72 H :    0.093392
  73 H :    0.088450
  74 H :    0.082486
  75 C :   -0.146762
  76 C :   -0.177035
  77 C :   -0.151046
  78 C :   -0.168930
  79 C :   -0.188898
  80 H :    0.075832
  81 H :    0.093037
  82 H :    0.068516
  83 H :    0.107720
  84 H :    0.085947
  85 H :    0.081175
  86 H :    0.084498
  87 H :    0.076055
  88 H :    0.081354
  89 H :    0.078966
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.230829
   1 C :   -0.258354
   2 C :   -0.266167
   3 C :   -0.270078
   4 C :   -0.247208
   5 H :    0.127062
   6 H :    0.117794
   7 H :    0.124449
   8 H :    0.126170
   9 H :    0.134794
  10 H :    0.133581
  11 H :    0.123181
  12 H :    0.126874
  13 H :    0.121825
  14 H :    0.124884
  15 C :   -0.244778
  16 C :   -0.242848
  17 C :   -0.258764
  18 C :   -0.232717
  19 C :   -0.258778
  20 H :    0.123158
  21 H :    0.124960
  22 H :    0.127914
  23 H :    0.129140
  24 H :    0.121251
  25 H :    0.113576
  26 H :    0.121971
  27 H :    0.128987
  28 H :    0.126293
  29 H :    0.123059
  30 C :   -0.242468
  31 C :   -0.248617
  32 C :   -0.236978
  33 C :   -0.250873
  34 C :   -0.255336
  35 H :    0.129659
  36 H :    0.124800
  37 H :    0.123996
  38 H :    0.119887
  39 H :    0.117580
  40 H :    0.123188
  41 H :    0.122392
  42 H :    0.126323
  43 H :    0.124680
  44 H :    0.123995
  45 C :   -0.245346
  46 C :   -0.248449
  47 C :   -0.242412
  48 C :   -0.233987
  49 C :   -0.236386
  50 H :    0.125012
  51 H :    0.124699
  52 H :    0.119702
  53 H :    0.120127
  54 H :    0.112668
  55 H :    0.122141
  56 H :    0.118115
  57 H :    0.123604
  58 H :    0.124755
  59 H :    0.115812
  60 C :   -0.271104
  61 C :   -0.225186
  62 C :   -0.243428
  63 C :   -0.242345
  64 C :   -0.245100
  65 H :    0.125393
  66 H :    0.119905
  67 H :    0.122741
  68 H :    0.118713
  69 H :    0.123180
  70 H :    0.118453
  71 H :    0.123968
  72 H :    0.121647
  73 H :    0.137381
  74 H :    0.121718
  75 C :   -0.252905
  76 C :   -0.250401
  77 C :   -0.265417
  78 C :   -0.261328
  79 C :   -0.245618
  80 H :    0.133071
  81 H :    0.121991
  82 H :    0.131495
  83 H :    0.135299
  84 H :    0.130335
  85 H :    0.123416
  86 H :    0.134314
  87 H :    0.123534
  88 H :    0.115300
  89 H :    0.128296

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.773308  s :     2.773308
      pz      :     1.008358  p :     2.999589
      px      :     0.997560
      py      :     0.993670
      dz2     :     0.053590  d :     0.411867
      dxz     :     0.092402
      dyz     :     0.079521
      dx2y2   :     0.084761
      dxy     :     0.101593
      f0      :     0.004205  f :     0.046065
      f+1     :     0.005467
      f-1     :     0.007220
      f+2     :     0.003581
      f-2     :     0.007618
      f+3     :     0.009283
      f-3     :     0.008690
  1 C s       :     2.743318  s :     2.743318
      pz      :     1.000366  p :     2.999680
      px      :     1.010163
      py      :     0.989150
      dz2     :     0.077187  d :     0.461011
      dxz     :     0.073361
      dyz     :     0.088292
      dx2y2   :     0.118098
      dxy     :     0.104072
      f0      :     0.007096  f :     0.054345
      f+1     :     0.004768
      f-1     :     0.003588
      f+2     :     0.008687
      f-2     :     0.008756
      f+3     :     0.012483
      f-3     :     0.008967
  2 C s       :     2.747940  s :     2.747940
      pz      :     0.992988  p :     2.986584
      px      :     0.997719
      py      :     0.995877
      dz2     :     0.059940  d :     0.476096
      dxz     :     0.106207
      dyz     :     0.097551
      dx2y2   :     0.093881
      dxy     :     0.118517
      f0      :     0.004755  f :     0.055547
      f+1     :     0.006284
      f-1     :     0.009756
      f+2     :     0.004958
      f-2     :     0.009410
      f+3     :     0.012002
      f-3     :     0.008381
  3 C s       :     2.755771  s :     2.755771
      pz      :     0.994179  p :     3.002011
      px      :     1.011751
      py      :     0.996080
      dz2     :     0.113401  d :     0.458611
      dxz     :     0.075434
      dyz     :     0.060838
      dx2y2   :     0.097424
      dxy     :     0.111513
      f0      :     0.006793  f :     0.053686
      f+1     :     0.004408
      f-1     :     0.006510
      f+2     :     0.009950
      f-2     :     0.006759
      f+3     :     0.010768
      f-3     :     0.008498
  4 C s       :     2.775537  s :     2.775537
      pz      :     0.999870  p :     2.995354
      px      :     1.016366
      py      :     0.979118
      dz2     :     0.063284  d :     0.428468
      dxz     :     0.090577
      dyz     :     0.075770
      dx2y2   :     0.105769
      dxy     :     0.093069
      f0      :     0.005206  f :     0.047849
      f+1     :     0.007497
      f-1     :     0.004016
      f+2     :     0.008312
      f-2     :     0.003951
      f+3     :     0.007260
      f-3     :     0.011608
  5 H s       :     0.812633  s :     0.812633
      pz      :     0.020494  p :     0.060306
      px      :     0.021816
      py      :     0.017995
  6 H s       :     0.812663  s :     0.812663
      pz      :     0.032848  p :     0.069544
      px      :     0.019458
      py      :     0.017238
  7 H s       :     0.808973  s :     0.808973
      pz      :     0.035411  p :     0.066578
      px      :     0.014755
      py      :     0.016411
  8 H s       :     0.808052  s :     0.808052
      pz      :     0.021895  p :     0.065778
      px      :     0.014437
      py      :     0.029446
  9 H s       :     0.806524  s :     0.806524
      pz      :     0.024435  p :     0.058682
      px      :     0.019407
      py      :     0.014841
 10 H s       :     0.802129  s :     0.802129
      pz      :     0.022485  p :     0.064290
      px      :     0.019202
      py      :     0.022603
 11 H s       :     0.810134  s :     0.810134
      pz      :     0.016782  p :     0.066684
      px      :     0.019381
      py      :     0.030521
 12 H s       :     0.814298  s :     0.814298
      pz      :     0.033196  p :     0.058828
      px      :     0.013266
      py      :     0.012366
 13 H s       :     0.816591  s :     0.816591
      pz      :     0.019346  p :     0.061584
      px      :     0.013595
      py      :     0.028644
 14 H s       :     0.812374  s :     0.812374
      pz      :     0.032524  p :     0.062743
      px      :     0.017117
      py      :     0.013101
 15 C s       :     2.780594  s :     2.780594
      pz      :     1.010891  p :     2.999462
      px      :     1.000077
      py      :     0.988494
      dz2     :     0.069315  d :     0.419430
      dxz     :     0.075360
      dyz     :     0.109435
      dx2y2   :     0.103184
      dxy     :     0.062136
      f0      :     0.007283  f :     0.045293
      f+1     :     0.005370
      f-1     :     0.006307
      f+2     :     0.007868
      f-2     :     0.005429
      f+3     :     0.007191
      f-3     :     0.005844
 16 C s       :     2.780379  s :     2.780379
      pz      :     0.994623  p :     2.993572
      px      :     1.015306
      py      :     0.983643
      dz2     :     0.101082  d :     0.422448
      dxz     :     0.067757
      dyz     :     0.047932
      dx2y2   :     0.092534
      dxy     :     0.113143
      f0      :     0.006708  f :     0.046449
      f+1     :     0.004367
      f-1     :     0.003127
      f+2     :     0.008862
      f-2     :     0.006653
      f+3     :     0.007945
      f-3     :     0.008789
 17 C s       :     2.754681  s :     2.754681
      pz      :     1.009203  p :     3.012548
      px      :     1.007943
      py      :     0.995403
      dz2     :     0.074287  d :     0.443149
      dxz     :     0.118484
      dyz     :     0.061647
      dx2y2   :     0.103659
      dxy     :     0.085071
      f0      :     0.005626  f :     0.048385
      f+1     :     0.009190
      f-1     :     0.004856
      f+2     :     0.007450
      f-2     :     0.005260
      f+3     :     0.007065
      f-3     :     0.008937
 18 C s       :     2.784482  s :     2.784482
      pz      :     0.997005  p :     2.996419
      px      :     1.002174
      py      :     0.997240
      dz2     :     0.089326  d :     0.407405
      dxz     :     0.062257
      dyz     :     0.082708
      dx2y2   :     0.069924
      dxy     :     0.103190
      f0      :     0.005401  f :     0.044410
      f+1     :     0.005212
      f-1     :     0.007149
      f+2     :     0.005522
      f-2     :     0.007057
      f+3     :     0.006971
      f-3     :     0.007099
 19 C s       :     2.776877  s :     2.776877
      pz      :     0.998436  p :     2.996250
      px      :     1.003301
      py      :     0.994513
      dz2     :     0.108637  d :     0.437212
      dxz     :     0.099780
      dyz     :     0.041783
      dx2y2   :     0.108939
      dxy     :     0.078072
      f0      :     0.005653  f :     0.048439
      f+1     :     0.008184
      f-1     :     0.005635
      f+2     :     0.005317
      f-2     :     0.008993
      f+3     :     0.007901
      f-3     :     0.006757
 20 H s       :     0.814038  s :     0.814038
      pz      :     0.023090  p :     0.062804
      px      :     0.013921
      py      :     0.025793
 21 H s       :     0.812701  s :     0.812701
      pz      :     0.018329  p :     0.062339
      px      :     0.031104
      py      :     0.012906
 22 H s       :     0.813453  s :     0.813453
      pz      :     0.014507  p :     0.058633
      px      :     0.016797
      py      :     0.027329
 23 H s       :     0.812822  s :     0.812822
      pz      :     0.034843  p :     0.058037
      px      :     0.011689
      py      :     0.011505
 24 H s       :     0.811904  s :     0.811904
      pz      :     0.017514  p :     0.066845
      px      :     0.016287
      py      :     0.033044
 25 H s       :     0.814377  s :     0.814377
      pz      :     0.028339  p :     0.072047
      px      :     0.025570
      py      :     0.018138
 26 H s       :     0.816007  s :     0.816007
      pz      :     0.031222  p :     0.062022
      px      :     0.013757
      py      :     0.017043
 27 H s       :     0.808295  s :     0.808295
      pz      :     0.013918  p :     0.062718
      px      :     0.027110
      py      :     0.021691
 28 H s       :     0.815407  s :     0.815407
      pz      :     0.030216  p :     0.058301
      px      :     0.015657
      py      :     0.012428
 29 H s       :     0.815136  s :     0.815136
      pz      :     0.013184  p :     0.061805
      px      :     0.013734
      py      :     0.034887
 30 C s       :     2.781047  s :     2.781047
      pz      :     0.996819  p :     2.998498
      px      :     1.005307
      py      :     0.996372
      dz2     :     0.100697  d :     0.417531
      dxz     :     0.040935
      dyz     :     0.076564
      dx2y2   :     0.114833
      dxy     :     0.084502
      f0      :     0.005938  f :     0.045391
      f+1     :     0.004166
      f-1     :     0.005929
      f+2     :     0.005984
      f-2     :     0.008156
      f+3     :     0.007622
      f-3     :     0.007596
 31 C s       :     2.768982  s :     2.768982
      pz      :     1.001713  p :     3.012645
      px      :     1.011447
      py      :     0.999484
      dz2     :     0.062605  d :     0.419619
      dxz     :     0.096969
      dyz     :     0.107523
      dx2y2   :     0.053860
      dxy     :     0.098662
      f0      :     0.007451  f :     0.047372
      f+1     :     0.006122
      f-1     :     0.006819
      f+2     :     0.006558
      f-2     :     0.007802
      f+3     :     0.006387
      f-3     :     0.006234
 32 C s       :     2.779791  s :     2.779791
      pz      :     1.005382  p :     2.994400
      px      :     1.001767
      py      :     0.987251
      dz2     :     0.106550  d :     0.416821
      dxz     :     0.054264
      dyz     :     0.074837
      dx2y2   :     0.094670
      dxy     :     0.086499
      f0      :     0.004575  f :     0.045967
      f+1     :     0.007379
      f-1     :     0.006144
      f+2     :     0.008934
      f-2     :     0.005323
      f+3     :     0.006496
      f-3     :     0.007116
 33 C s       :     2.782273  s :     2.782273
      pz      :     1.004707  p :     2.995927
      px      :     1.003128
      py      :     0.988092
      dz2     :     0.094864  d :     0.426764
      dxz     :     0.062982
      dyz     :     0.107313
      dx2y2   :     0.080234
      dxy     :     0.081371
      f0      :     0.006875  f :     0.045910
      f+1     :     0.005854
      f-1     :     0.008685
      f+2     :     0.006087
      f-2     :     0.006375
      f+3     :     0.005685
      f-3     :     0.006348
 34 C s       :     2.775371  s :     2.775371
      pz      :     1.006937  p :     3.002881
      px      :     1.006941
      py      :     0.989004
      dz2     :     0.095030  d :     0.429834
      dxz     :     0.097741
      dyz     :     0.068951
      dx2y2   :     0.061996
      dxy     :     0.106118
      f0      :     0.006431  f :     0.047249
      f+1     :     0.006556
      f-1     :     0.007988
      f+2     :     0.006751
      f-2     :     0.006226
      f+3     :     0.006523
      f-3     :     0.006775
 35 H s       :     0.810076  s :     0.810076
      pz      :     0.033997  p :     0.060265
      px      :     0.012499
      py      :     0.013769
 36 H s       :     0.812648  s :     0.812648
      pz      :     0.014600  p :     0.062552
      px      :     0.035428
      py      :     0.012523
 37 H s       :     0.806963  s :     0.806963
      pz      :     0.025262  p :     0.069041
      px      :     0.022666
      py      :     0.021113
 38 H s       :     0.814708  s :     0.814708
      pz      :     0.021146  p :     0.065405
      px      :     0.022651
      py      :     0.021607
 39 H s       :     0.814956  s :     0.814956
      pz      :     0.034551  p :     0.067463
      px      :     0.017963
      py      :     0.014949
 40 H s       :     0.815746  s :     0.815746
      pz      :     0.012450  p :     0.061066
      px      :     0.033074
      py      :     0.015542
 41 H s       :     0.815039  s :     0.815039
      pz      :     0.028244  p :     0.062569
      px      :     0.015488
      py      :     0.018837
 42 H s       :     0.815484  s :     0.815484
      pz      :     0.012762  p :     0.058194
      px      :     0.030746
      py      :     0.014685
 43 H s       :     0.811986  s :     0.811986
      pz      :     0.013662  p :     0.063334
      px      :     0.023471
      py      :     0.026202
 44 H s       :     0.815652  s :     0.815652
      pz      :     0.026752  p :     0.060353
      px      :     0.020125
      py      :     0.013476
 45 C s       :     2.796248  s :     2.796248
      pz      :     0.995010  p :     2.995056
      px      :     0.984664
      py      :     1.015382
      dz2     :     0.109399  d :     0.411366
      dxz     :     0.104341
      dyz     :     0.062677
      dx2y2   :     0.043751
      dxy     :     0.091198
      f0      :     0.006820  f :     0.042676
      f+1     :     0.008902
      f-1     :     0.007509
      f+2     :     0.005717
      f-2     :     0.005742
      f+3     :     0.005076
      f-3     :     0.002911
 46 C s       :     2.781778  s :     2.781778
      pz      :     0.988414  p :     3.007168
      px      :     0.996692
      py      :     1.022062
      dz2     :     0.062881  d :     0.414650
      dxz     :     0.100313
      dyz     :     0.108222
      dx2y2   :     0.082539
      dxy     :     0.060697
      f0      :     0.005908  f :     0.044852
      f+1     :     0.011453
      f-1     :     0.003375
      f+2     :     0.006911
      f-2     :     0.006083
      f+3     :     0.004367
      f-3     :     0.006756
 47 C s       :     2.771025  s :     2.771025
      pz      :     0.987494  p :     3.009983
      px      :     1.004759
      py      :     1.017730
      dz2     :     0.116619  d :     0.415634
      dxz     :     0.094744
      dyz     :     0.064249
      dx2y2   :     0.045320
      dxy     :     0.094703
      f0      :     0.006181  f :     0.045770
      f+1     :     0.009719
      f-1     :     0.008302
      f+2     :     0.007095
      f-2     :     0.005558
      f+3     :     0.006056
      f-3     :     0.002859
 48 C s       :     2.798136  s :     2.798136
      pz      :     0.991732  p :     2.998079
      px      :     0.988069
      py      :     1.018277
      dz2     :     0.074456  d :     0.396185
      dxz     :     0.096290
      dyz     :     0.086061
      dx2y2   :     0.068573
      dxy     :     0.070805
      f0      :     0.008860  f :     0.041588
      f+1     :     0.007076
      f-1     :     0.004101
      f+2     :     0.005544
      f-2     :     0.005757
      f+3     :     0.004856
      f-3     :     0.005394
 49 C s       :     2.786976  s :     2.786976
      pz      :     0.996531  p :     3.009037
      px      :     0.990920
      py      :     1.021586
      dz2     :     0.081784  d :     0.397172
      dxz     :     0.085138
      dyz     :     0.089636
      dx2y2   :     0.068865
      dxy     :     0.071750
      f0      :     0.009318  f :     0.043199
      f+1     :     0.007659
      f-1     :     0.004597
      f+2     :     0.006390
      f-2     :     0.004600
      f+3     :     0.005522
      f-3     :     0.005113
 50 H s       :     0.817568  s :     0.817568
      pz      :     0.013598  p :     0.057420
      px      :     0.022192
      py      :     0.021630
 51 H s       :     0.815418  s :     0.815418
      pz      :     0.012039  p :     0.059884
      px      :     0.017287
      py      :     0.030558
 52 H s       :     0.816701  s :     0.816701
      pz      :     0.018694  p :     0.063596
      px      :     0.013788
      py      :     0.031115
 53 H s       :     0.817595  s :     0.817595
      pz      :     0.025466  p :     0.062278
      px      :     0.012586
      py      :     0.024226
 54 H s       :     0.816183  s :     0.816183
      pz      :     0.016556  p :     0.071149
      px      :     0.025377
      py      :     0.029216
 55 H s       :     0.811966  s :     0.811966
      pz      :     0.015093  p :     0.065894
      px      :     0.017825
      py      :     0.032976
 56 H s       :     0.817595  s :     0.817595
      pz      :     0.021407  p :     0.064291
      px      :     0.016270
      py      :     0.026614
 57 H s       :     0.817424  s :     0.817424
      pz      :     0.015103  p :     0.058972
      px      :     0.014621
      py      :     0.029247
 58 H s       :     0.812420  s :     0.812420
      pz      :     0.019936  p :     0.062825
      px      :     0.014716
      py      :     0.028173
 59 H s       :     0.816354  s :     0.816354
      pz      :     0.016982  p :     0.067834
      px      :     0.019114
      py      :     0.031739
 60 C s       :     2.762100  s :     2.762100
      pz      :     1.000801  p :     2.999077
      px      :     0.996575
      py      :     1.001701
      dz2     :     0.078306  d :     0.459842
      dxz     :     0.118015
      dyz     :     0.098881
      dx2y2   :     0.070883
      dxy     :     0.093756
      f0      :     0.010340  f :     0.050085
      f+1     :     0.007034
      f-1     :     0.005274
      f+2     :     0.007290
      f-2     :     0.008005
      f+3     :     0.007278
      f-3     :     0.004865
 61 C s       :     2.789415  s :     2.789415
      pz      :     0.986116  p :     3.002782
      px      :     0.997692
      py      :     1.018974
      dz2     :     0.085159  d :     0.391453
      dxz     :     0.101971
      dyz     :     0.058134
      dx2y2   :     0.077302
      dxy     :     0.068888
      f0      :     0.006247  f :     0.041536
      f+1     :     0.005366
      f-1     :     0.008023
      f+2     :     0.005597
      f-2     :     0.005476
      f+3     :     0.006745
      f-3     :     0.004082
 62 C s       :     2.773966  s :     2.773966
      pz      :     0.982815  p :     3.005183
      px      :     1.006410
      py      :     1.015958
      dz2     :     0.091416  d :     0.418939
      dxz     :     0.077224
      dyz     :     0.089246
      dx2y2   :     0.062212
      dxy     :     0.098841
      f0      :     0.006801  f :     0.045341
      f+1     :     0.010038
      f-1     :     0.004919
      f+2     :     0.006793
      f-2     :     0.004821
      f+3     :     0.005787
      f-3     :     0.006181
 63 C s       :     2.769999  s :     2.769999
      pz      :     0.982101  p :     3.000040
      px      :     1.002366
      py      :     1.015573
      dz2     :     0.071789  d :     0.425945
      dxz     :     0.112881
      dyz     :     0.082033
      dx2y2   :     0.079164
      dxy     :     0.080077
      f0      :     0.007467  f :     0.046361
      f+1     :     0.008430
      f-1     :     0.004498
      f+2     :     0.005240
      f-2     :     0.007565
      f+3     :     0.008589
      f-3     :     0.004572
 64 C s       :     2.773629  s :     2.773629
      pz      :     1.002001  p :     2.992020
      px      :     0.998907
      py      :     0.991112
      dz2     :     0.113620  d :     0.430216
      dxz     :     0.101082
      dyz     :     0.070603
      dx2y2   :     0.071986
      dxy     :     0.072925
      f0      :     0.008155  f :     0.049235
      f+1     :     0.008836
      f-1     :     0.008104
      f+2     :     0.008034
      f-2     :     0.008358
      f+3     :     0.002117
      f-3     :     0.005632
 65 H s       :     0.812427  s :     0.812427
      pz      :     0.022841  p :     0.062181
      px      :     0.022520
      py      :     0.016819
 66 H s       :     0.812525  s :     0.812525
      pz      :     0.019867  p :     0.067570
      px      :     0.018283
      py      :     0.029421
 67 H s       :     0.814052  s :     0.814052
      pz      :     0.022438  p :     0.063208
      px      :     0.027682
      py      :     0.013088
 68 H s       :     0.812160  s :     0.812160
      pz      :     0.014593  p :     0.069127
      px      :     0.020044
      py      :     0.034489
 69 H s       :     0.813671  s :     0.813671
      pz      :     0.013475  p :     0.063150
      px      :     0.027614
      py      :     0.022060
 70 H s       :     0.814276  s :     0.814276
      pz      :     0.023598  p :     0.067271
      px      :     0.015968
      py      :     0.027704
 71 H s       :     0.810767  s :     0.810767
      pz      :     0.017682  p :     0.065264
      px      :     0.016311
      py      :     0.031271
 72 H s       :     0.813867  s :     0.813867
      pz      :     0.026546  p :     0.064486
      px      :     0.019041
      py      :     0.018899
 73 H s       :     0.807042  s :     0.807042
      pz      :     0.012615  p :     0.055577
      px      :     0.010880
      py      :     0.032082
 74 H s       :     0.812350  s :     0.812350
      pz      :     0.014598  p :     0.065932
      px      :     0.030062
      py      :     0.021272
 75 C s       :     2.764545  s :     2.764545
      pz      :     0.998136  p :     2.995005
      px      :     1.003465
      py      :     0.993404
      dz2     :     0.087770  d :     0.442950
      dxz     :     0.074102
      dyz     :     0.117533
      dx2y2   :     0.086912
      dxy     :     0.076634
      f0      :     0.007998  f :     0.050404
      f+1     :     0.005818
      f-1     :     0.009435
      f+2     :     0.006364
      f-2     :     0.009097
      f+3     :     0.006157
      f-3     :     0.005534
 76 C s       :     2.771294  s :     2.771294
      pz      :     0.997600  p :     2.989111
      px      :     0.999119
      py      :     0.992393
      dz2     :     0.091490  d :     0.439796
      dxz     :     0.070945
      dyz     :     0.113762
      dx2y2   :     0.082670
      dxy     :     0.080930
      f0      :     0.006746  f :     0.050200
      f+1     :     0.006409
      f-1     :     0.009697
      f+2     :     0.007099
      f-2     :     0.008571
      f+3     :     0.005945
      f-3     :     0.005734
 77 C s       :     2.740987  s :     2.740987
      pz      :     1.001716  p :     3.001471
      px      :     1.004599
      py      :     0.995156
      dz2     :     0.076409  d :     0.468355
      dxz     :     0.105421
      dyz     :     0.116674
      dx2y2   :     0.089645
      dxy     :     0.080206
      f0      :     0.010591  f :     0.054604
      f+1     :     0.003813
      f-1     :     0.010571
      f+2     :     0.009127
      f-2     :     0.007207
      f+3     :     0.006842
      f-3     :     0.006454
 78 C s       :     2.757783  s :     2.757783
      pz      :     1.008185  p :     2.990934
      px      :     0.989228
      py      :     0.993521
      dz2     :     0.117222  d :     0.458986
      dxz     :     0.082518
      dyz     :     0.107348
      dx2y2   :     0.038253
      dxy     :     0.113645
      f0      :     0.008943  f :     0.053625
      f+1     :     0.008367
      f-1     :     0.009205
      f+2     :     0.010902
      f-2     :     0.007542
      f+3     :     0.002265
      f-3     :     0.006400
 79 C s       :     2.775590  s :     2.775590
      pz      :     0.986026  p :     2.983276
      px      :     0.998887
      py      :     0.998363
      dz2     :     0.066584  d :     0.437673
      dxz     :     0.110047
      dyz     :     0.100875
      dx2y2   :     0.094208
      dxy     :     0.065958
      f0      :     0.008331  f :     0.049079
      f+1     :     0.003011
      f-1     :     0.010509
      f+2     :     0.008045
      f-2     :     0.006201
      f+3     :     0.008409
      f-3     :     0.004574
 80 H s       :     0.807626  s :     0.807626
      pz      :     0.020340  p :     0.059303
      px      :     0.018326
      py      :     0.020636
 81 H s       :     0.811220  s :     0.811220
      pz      :     0.015061  p :     0.066789
      px      :     0.035088
      py      :     0.016640
 82 H s       :     0.807096  s :     0.807096
      pz      :     0.024316  p :     0.061410
      px      :     0.019049
      py      :     0.018044
 83 H s       :     0.808015  s :     0.808015
      pz      :     0.010497  p :     0.056686
      px      :     0.032377
      py      :     0.013813
 84 H s       :     0.806794  s :     0.806794
      pz      :     0.022812  p :     0.062871
      px      :     0.026669
      py      :     0.013390
 85 H s       :     0.804072  s :     0.804072
      pz      :     0.020108  p :     0.072512
      px      :     0.031734
      py      :     0.020669
 86 H s       :     0.806306  s :     0.806306
      pz      :     0.012782  p :     0.059380
      px      :     0.027586
      py      :     0.019012
 87 H s       :     0.810393  s :     0.810393
      pz      :     0.017307  p :     0.066073
      px      :     0.028243
      py      :     0.020523
 88 H s       :     0.816437  s :     0.816437
      pz      :     0.018775  p :     0.068263
      px      :     0.033223
      py      :     0.016265
 89 H s       :     0.817887  s :     0.817887
      pz      :     0.020221  p :     0.053818
      px      :     0.022837
      py      :     0.010760


                      *****************************
                      * 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      6.1419     6.0000    -0.1419     4.0011     3.6801     0.3210
  1 C      6.1767     6.0000    -0.1767     4.0402     3.7288     0.3115
  2 C      6.1117     6.0000    -0.1117     3.9800     3.6644     0.3155
  3 C      6.1960     6.0000    -0.1960     4.0156     3.6886     0.3269
  4 C      6.1840     6.0000    -0.1840     3.9997     3.6709     0.3288
  5 H      0.9100     1.0000     0.0900     0.9865     0.9332     0.0533
  6 H      0.9531     1.0000     0.0469     1.0186     0.9656     0.0530
  7 H      0.9140     1.0000     0.0860     0.9883     0.9378     0.0505
  8 H      0.9125     1.0000     0.0875     0.9832     0.9329     0.0503
  9 H      0.9196     1.0000     0.0804     0.9835     0.9283     0.0552
 10 H      0.9374     1.0000     0.0626     0.9910     0.9377     0.0533
 11 H      0.9075     1.0000     0.0925     0.9763     0.9254     0.0509
 12 H      0.9143     1.0000     0.0857     0.9788     0.9260     0.0528
 13 H      0.9148     1.0000     0.0852     0.9790     0.9252     0.0538
 14 H      0.8972     1.0000     0.1028     0.9780     0.9264     0.0516
 15 C      6.1866     6.0000    -0.1866     4.0102     3.6861     0.3242
 16 C      6.1685     6.0000    -0.1685     4.0114     3.6887     0.3227
 17 C      6.1658     6.0000    -0.1658     4.0095     3.6926     0.3170
 18 C      6.1038     6.0000    -0.1038     3.9631     3.6419     0.3212
 19 C      6.1854     6.0000    -0.1854     3.9993     3.6775     0.3217
 20 H      0.9042     1.0000     0.0958     0.9811     0.9288     0.0523
 21 H      0.9125     1.0000     0.0875     0.9846     0.9317     0.0529
 22 H      0.9015     1.0000     0.0985     0.9788     0.9260     0.0528
 23 H      0.9153     1.0000     0.0847     0.9855     0.9305     0.0550
 24 H      0.9195     1.0000     0.0805     0.9881     0.9365     0.0516
 25 H      0.9333     1.0000     0.0667     0.9910     0.9380     0.0529
 26 H      0.9111     1.0000     0.0889     0.9848     0.9324     0.0523
 27 H      0.9695     1.0000     0.0305     1.0280     0.9703     0.0577
 28 H      0.9186     1.0000     0.0814     0.9812     0.9270     0.0541
 29 H      0.9134     1.0000     0.0866     0.9814     0.9288     0.0526
 30 C      6.1943     6.0000    -0.1943     4.0365     3.7082     0.3283
 31 C      6.1467     6.0000    -0.1467     3.9723     3.6526     0.3197
 32 C      6.1767     6.0000    -0.1767     4.0246     3.7008     0.3238
 33 C      6.1410     6.0000    -0.1410     3.9945     3.6684     0.3261
 34 C      6.1827     6.0000    -0.1827     4.0069     3.6847     0.3222
 35 H      0.9176     1.0000     0.0824     0.9855     0.9305     0.0550
 36 H      0.8930     1.0000     0.1070     0.9767     0.9257     0.0510
 37 H      0.9141     1.0000     0.0859     0.9899     0.9388     0.0511
 38 H      0.9207     1.0000     0.0793     0.9848     0.9322     0.0526
 39 H      0.9148     1.0000     0.0852     0.9894     0.9389     0.0505
 40 H      0.9146     1.0000     0.0854     0.9841     0.9306     0.0535
 41 H      0.9078     1.0000     0.0922     0.9833     0.9309     0.0524
 42 H      0.9452     1.0000     0.0548     1.0012     0.9434     0.0577
 43 H      0.9129     1.0000     0.0871     0.9912     0.9387     0.0525
 44 H      0.9175     1.0000     0.0825     0.9800     0.9256     0.0543
 45 C      6.1914     6.0000    -0.1914     3.9888     3.6590     0.3297
 46 C      6.1817     6.0000    -0.1817     3.9977     3.6715     0.3262
 47 C      6.1396     6.0000    -0.1396     3.9810     3.6642     0.3168
 48 C      6.1977     6.0000    -0.1977     3.9976     3.6663     0.3313
 49 C      6.1464     6.0000    -0.1464     4.0018     3.6818     0.3200
 50 H      0.9087     1.0000     0.0913     0.9824     0.9274     0.0550
 51 H      0.9113     1.0000     0.0887     0.9816     0.9268     0.0548
 52 H      0.9255     1.0000     0.0745     0.9896     0.9355     0.0541
 53 H      0.9077     1.0000     0.0923     0.9823     0.9301     0.0522
 54 H      0.9200     1.0000     0.0800     0.9859     0.9349     0.0510
 55 H      0.9109     1.0000     0.0891     0.9838     0.9331     0.0506
 56 H      0.9234     1.0000     0.0766     0.9964     0.9426     0.0538
 57 H      0.9160     1.0000     0.0840     0.9851     0.9304     0.0547
 58 H      0.9161     1.0000     0.0839     0.9870     0.9345     0.0525
 59 H      0.9054     1.0000     0.0946     0.9858     0.9358     0.0499
 60 C      6.1842     6.0000    -0.1842     4.0058     3.6865     0.3193
 61 C      6.1330     6.0000    -0.1330     3.9935     3.6638     0.3297
 62 C      6.1684     6.0000    -0.1684     4.0082     3.6865     0.3217
 63 C      6.1856     6.0000    -0.1856     4.0464     3.7266     0.3198
 64 C      6.1419     6.0000    -0.1419     4.0267     3.7081     0.3186
 65 H      0.9207     1.0000     0.0793     0.9926     0.9390     0.0537
 66 H      0.9219     1.0000     0.0781     0.9832     0.9320     0.0512
 67 H      0.9415     1.0000     0.0585     0.9923     0.9380     0.0543
 68 H      0.9312     1.0000     0.0688     0.9953     0.9429     0.0524
 69 H      0.9140     1.0000     0.0860     0.9827     0.9302     0.0525
 70 H      0.9049     1.0000     0.0951     0.9884     0.9380     0.0504
 71 H      0.9165     1.0000     0.0835     0.9851     0.9331     0.0520
 72 H      0.9066     1.0000     0.0934     0.9832     0.9319     0.0514
 73 H      0.9115     1.0000     0.0885     0.9831     0.9285     0.0546
 74 H      0.9175     1.0000     0.0825     0.9889     0.9386     0.0503
 75 C      6.1468     6.0000    -0.1468     4.0162     3.7008     0.3155
 76 C      6.1770     6.0000    -0.1770     3.9723     3.6473     0.3250
 77 C      6.1510     6.0000    -0.1510     4.0001     3.6894     0.3107
 78 C      6.1689     6.0000    -0.1689     3.9879     3.6715     0.3164
 79 C      6.1889     6.0000    -0.1889     3.9979     3.6743     0.3236
 80 H      0.9242     1.0000     0.0758     0.9900     0.9359     0.0541
 81 H      0.9070     1.0000     0.0930     0.9823     0.9327     0.0496
 82 H      0.9315     1.0000     0.0685     0.9870     0.9321     0.0549
 83 H      0.8923     1.0000     0.1077     0.9823     0.9285     0.0538
 84 H      0.9141     1.0000     0.0859     0.9851     0.9343     0.0508
 85 H      0.9188     1.0000     0.0812     0.9986     0.9482     0.0504
 86 H      0.9155     1.0000     0.0845     0.9865     0.9323     0.0543
 87 H      0.9239     1.0000     0.0761     0.9879     0.9365     0.0514
 88 H      0.9186     1.0000     0.0814     0.9901     0.9396     0.0505
 89 H      0.9210     1.0000     0.0790     0.9824     0.9265     0.0558

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9249 B(  0-C ,  4-C ) :   0.9044 B(  0-C ,  5-H ) :   0.9433 
B(  0-C ,  6-H ) :   0.9555 B(  1-C ,  2-C ) :   0.9117 B(  1-C ,  7-H ) :   0.9540 
B(  1-C ,  8-H ) :   0.9580 B(  2-C ,  3-C ) :   0.9110 B(  2-C ,  9-H ) :   0.9475 
B(  2-C , 10-H ) :   0.9585 B(  3-C ,  4-C ) :   0.9009 B(  3-C , 11-H ) :   0.9579 
B(  3-C , 12-H ) :   0.9389 B(  4-C , 13-H ) :   0.9561 B(  4-C , 14-H ) :   0.9534 
B( 15-C , 16-C ) :   0.9147 B( 15-C , 19-C ) :   0.9073 B( 15-C , 20-H ) :   0.9466 
B( 15-C , 21-H ) :   0.9506 B( 16-C , 17-C ) :   0.9115 B( 16-C , 22-H ) :   0.9442 
B( 16-C , 23-H ) :   0.9446 B( 17-C , 18-C ) :   0.8998 B( 17-C , 24-H ) :   0.9530 
B( 17-C , 25-H ) :   0.9598 B( 18-C , 19-C ) :   0.8995 B( 18-C , 26-H ) :   0.9466 
B( 18-C , 27-H ) :   0.9538 B( 19-C , 28-H ) :   0.9496 B( 19-C , 29-H ) :   0.9496 
B( 30-C , 31-C ) :   0.9085 B( 30-C , 34-C ) :   0.9248 B( 30-C , 35-H ) :   0.9527 
B( 30-C , 36-H ) :   0.9381 B( 31-C , 32-C ) :   0.9013 B( 31-C , 37-H ) :   0.9552 
B( 31-C , 38-H ) :   0.9448 B( 32-C , 33-C ) :   0.9131 B( 32-C , 39-H ) :   0.9579 
B( 32-C , 40-H ) :   0.9452 B( 33-C , 34-C ) :   0.9031 B( 33-C , 41-H ) :   0.9536 
B( 33-C , 42-H ) :   0.9513 B( 34-C , 43-H ) :   0.9484 B( 34-C , 44-H ) :   0.9455 
B( 45-C , 46-C ) :   0.8938 B( 45-C , 49-C ) :   0.9114 B( 45-C , 50-H ) :   0.9461 
B( 45-C , 51-H ) :   0.9463 B( 46-C , 47-C ) :   0.9013 B( 46-C , 52-H ) :   0.9545 
B( 46-C , 53-H ) :   0.9481 B( 47-C , 48-C ) :   0.8973 B( 47-C , 54-H ) :   0.9540 
B( 47-C , 55-H ) :   0.9527 B( 48-C , 49-C ) :   0.9020 B( 48-C , 56-H ) :   0.9522 
B( 48-C , 57-H ) :   0.9492 B( 49-C , 58-H ) :   0.9505 B( 49-C , 59-H ) :   0.9475 
B( 60-C , 61-C ) :   0.9072 B( 60-C , 64-C ) :   0.9189 B( 60-C , 65-H ) :   0.9497 
B( 60-C , 66-H ) :   0.9568 B( 61-C , 62-C ) :   0.9011 B( 61-C , 67-H ) :   0.9388 
B( 61-C , 68-H ) :   0.9470 B( 62-C , 63-C ) :   0.9182 B( 62-C , 69-H ) :   0.9514 
B( 62-C , 70-H ) :   0.9490 B( 63-C , 64-C ) :   0.9288 B( 63-C , 71-H ) :   0.9530 
B( 63-C , 72-H ) :   0.9527 B( 64-C , 73-H ) :   0.9410 B( 64-C , 74-H ) :   0.9525 
B( 75-C , 76-C ) :   0.9178 B( 75-C , 79-C ) :   0.9209 B( 75-C , 80-H ) :   0.9417 
B( 75-C , 81-H ) :   0.9498 B( 76-C , 77-C ) :   0.8940 B( 76-C , 82-H ) :   0.9480 
B( 76-C , 83-H ) :   0.9345 B( 77-C , 78-C ) :   0.9187 B( 77-C , 84-H ) :   0.9530 
B( 77-C , 85-H ) :   0.9561 B( 78-C , 79-C ) :   0.8908 B( 78-C , 86-H ) :   0.9487 
B( 78-C , 87-H ) :   0.9545 B( 79-C , 88-H ) :   0.9570 B( 79-C , 89-H ) :   0.9432 



                *******************************************
                * 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 :   -0.198048
   1 C :   -0.224018
   2 C :   -0.160827
   3 C :   -0.268535
   4 C :   -0.228543
   5 H :    0.114216
   6 H :    0.079173
   7 H :    0.111787
   8 H :    0.114317
   9 H :    0.106764
  10 H :    0.089249
  11 H :    0.125055
  12 H :    0.110327
  13 H :    0.110948
  14 H :    0.125257
  15 C :   -0.234156
  16 C :   -0.210665
  17 C :   -0.219038
  18 C :   -0.167055
  19 C :   -0.228452
  20 H :    0.118456
  21 H :    0.111058
  22 H :    0.118070
  23 H :    0.108781
  24 H :    0.106573
  25 H :    0.092987
  26 H :    0.110998
  27 H :    0.069650
  28 H :    0.105564
  29 H :    0.110764
  30 C :   -0.240646
  31 C :   -0.203331
  32 C :   -0.221637
  33 C :   -0.195277
  34 C :   -0.233474
  35 H :    0.112638
  36 H :    0.126054
  37 H :    0.107973
  38 H :    0.105148
  39 H :    0.110262
  40 H :    0.109811
  41 H :    0.114726
  42 H :    0.088268
  43 H :    0.112866
  44 H :    0.107189
  45 C :   -0.233574
  46 C :   -0.229389
  47 C :   -0.194025
  48 C :   -0.241996
  49 C :   -0.202472
  50 H :    0.114879
  51 H :    0.113066
  52 H :    0.101874
  53 H :    0.114073
  54 H :    0.105367
  55 H :    0.111755
  56 H :    0.105806
  57 H :    0.108507
  58 H :    0.109341
  59 H :    0.116982
  60 C :   -0.239701
  61 C :   -0.188758
  62 C :   -0.222099
  63 C :   -0.233320
  64 C :   -0.184401
  65 H :    0.112961
  66 H :    0.105590
  67 H :    0.085332
  68 H :    0.091782
  69 H :    0.108759
  70 H :    0.118909
  71 H :    0.109285
  72 H :    0.117321
  73 H :    0.110674
  74 H :    0.104854
  75 C :   -0.197346
  76 C :   -0.228341
  77 C :   -0.207094
  78 C :   -0.209196
  79 C :   -0.233752
  80 H :    0.102817
  81 H :    0.114119
  82 H :    0.095802
  83 H :    0.130358
  84 H :    0.109192
  85 H :    0.108316
  86 H :    0.106625
  87 H :    0.100399
  88 H :    0.107068
  89 H :    0.102425
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.250591
   1 C :   -0.277791
   2 C :   -0.286188
   3 C :   -0.290567
   4 C :   -0.267137
   5 H :    0.137690
   6 H :    0.126814
   7 H :    0.134449
   8 H :    0.135650
   9 H :    0.145170
  10 H :    0.143923
  11 H :    0.132286
  12 H :    0.137611
  13 H :    0.131933
  14 H :    0.135079
  15 C :   -0.264926
  16 C :   -0.263247
  17 C :   -0.278699
  18 C :   -0.252922
  19 C :   -0.278931
  20 H :    0.132645
  21 H :    0.135367
  22 H :    0.137943
  23 H :    0.140063
  24 H :    0.131481
  25 H :    0.121661
  26 H :    0.131818
  27 H :    0.138596
  28 H :    0.137114
  29 H :    0.133228
  30 C :   -0.262538
  31 C :   -0.267633
  32 C :   -0.256440
  33 C :   -0.271163
  34 C :   -0.275677
  35 H :    0.141018
  36 H :    0.134355
  37 H :    0.133075
  38 H :    0.128988
  39 H :    0.126660
  40 H :    0.133893
  41 H :    0.132667
  42 H :    0.137481
  43 H :    0.134981
  44 H :    0.133498
  45 C :   -0.265894
  46 C :   -0.268601
  47 C :   -0.261897
  48 C :   -0.253643
  49 C :   -0.256156
  50 H :    0.136338
  51 H :    0.135493
  52 H :    0.129008
  53 H :    0.130315
  54 H :    0.121130
  55 H :    0.131476
  56 H :    0.127578
  57 H :    0.134900
  58 H :    0.134730
  59 H :    0.124485
  60 C :   -0.291035
  61 C :   -0.243756
  62 C :   -0.262838
  63 C :   -0.262033
  64 C :   -0.264401
  65 H :    0.136350
  66 H :    0.129183
  67 H :    0.132554
  68 H :    0.127273
  69 H :    0.132611
  70 H :    0.128088
  71 H :    0.134069
  72 H :    0.131726
  73 H :    0.149118
  74 H :    0.130578
  75 C :   -0.272698
  76 C :   -0.271097
  77 C :   -0.285693
  78 C :   -0.281236
  79 C :   -0.265805
  80 H :    0.144536
  81 H :    0.130625
  82 H :    0.142408
  83 H :    0.145084
  84 H :    0.140258
  85 H :    0.131804
  86 H :    0.145248
  87 H :    0.132560
  88 H :    0.124300
  89 H :    0.140268

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.779660  s :     2.779660
      pz      :     1.019901  p :     3.022904
      px      :     1.005130
      py      :     0.997873
      dz2     :     0.052229  d :     0.402198
      dxz     :     0.089507
      dyz     :     0.076983
      dx2y2   :     0.085348
      dxy     :     0.098130
      f0      :     0.004178  f :     0.045829
      f+1     :     0.005357
      f-1     :     0.007205
      f+2     :     0.003581
      f-2     :     0.007492
      f+3     :     0.009296
      f-3     :     0.008720
  1 C s       :     2.748685  s :     2.748685
      pz      :     1.013942  p :     3.023501
      px      :     1.012389
      py      :     0.997170
      dz2     :     0.073027  d :     0.451496
      dxz     :     0.074917
      dyz     :     0.084888
      dx2y2   :     0.117696
      dxy     :     0.100967
      f0      :     0.006887  f :     0.054109
      f+1     :     0.004861
      f-1     :     0.003513
      f+2     :     0.008516
      f-2     :     0.008840
      f+3     :     0.012704
      f-3     :     0.008787
  2 C s       :     2.753836  s :     2.753836
      pz      :     1.004464  p :     3.009761
      px      :     1.004744
      py      :     1.000553
      dz2     :     0.060153  d :     0.467362
      dxz     :     0.103552
      dyz     :     0.093114
      dx2y2   :     0.094156
      dxy     :     0.116387
      f0      :     0.004731  f :     0.055229
      f+1     :     0.006214
      f-1     :     0.009771
      f+2     :     0.004906
      f-2     :     0.009232
      f+3     :     0.012021
      f-3     :     0.008354
  3 C s       :     2.761995  s :     2.761995
      pz      :     1.006818  p :     3.025784
      px      :     1.016824
      py      :     1.002142
      dz2     :     0.109529  d :     0.449369
      dxz     :     0.076110
      dyz     :     0.058365
      dx2y2   :     0.094924
      dxy     :     0.110441
      f0      :     0.006583  f :     0.053419
      f+1     :     0.004340
      f-1     :     0.006556
      f+2     :     0.010004
      f-2     :     0.006700
      f+3     :     0.010640
      f-3     :     0.008596
  4 C s       :     2.781952  s :     2.781952
      pz      :     1.012649  p :     3.018516
      px      :     1.018249
      py      :     0.987618
      dz2     :     0.061027  d :     0.419107
      dxz     :     0.089656
      dyz     :     0.072171
      dx2y2   :     0.103050
      dxy     :     0.093202
      f0      :     0.005135  f :     0.047561
      f+1     :     0.007324
      f-1     :     0.004044
      f+2     :     0.008261
      f-2     :     0.003917
      f+3     :     0.007238
      f-3     :     0.011643
  5 H s       :     0.800730  s :     0.800730
      pz      :     0.020857  p :     0.061580
      px      :     0.022316
      py      :     0.018406
  6 H s       :     0.802330  s :     0.802330
      pz      :     0.032900  p :     0.070856
      px      :     0.020124
      py      :     0.017831
  7 H s       :     0.797459  s :     0.797459
      pz      :     0.035552  p :     0.068093
      px      :     0.015478
      py      :     0.017063
  8 H s       :     0.797078  s :     0.797078
      pz      :     0.022368  p :     0.067272
      px      :     0.015192
      py      :     0.029712
  9 H s       :     0.794774  s :     0.794774
      pz      :     0.024835  p :     0.060056
      px      :     0.019882
      py      :     0.015339
 10 H s       :     0.790173  s :     0.790173
      pz      :     0.022839  p :     0.065903
      px      :     0.019989
      py      :     0.023076
 11 H s       :     0.799539  s :     0.799539
      pz      :     0.017447  p :     0.068175
      px      :     0.020064
      py      :     0.030664
 12 H s       :     0.802138  s :     0.802138
      pz      :     0.033295  p :     0.060251
      px      :     0.013940
      py      :     0.013017
 13 H s       :     0.805142  s :     0.805142
      pz      :     0.019834  p :     0.062926
      px      :     0.014245
      py      :     0.028847
 14 H s       :     0.800804  s :     0.800804
      pz      :     0.032534  p :     0.064117
      px      :     0.017784
      py      :     0.013799
 15 C s       :     2.786612  s :     2.786612
      pz      :     1.019453  p :     3.023718
      px      :     1.009921
      py      :     0.994344
      dz2     :     0.069745  d :     0.409572
      dxz     :     0.072105
      dyz     :     0.105799
      dx2y2   :     0.099751
      dxy     :     0.062172
      f0      :     0.007239  f :     0.045024
      f+1     :     0.005421
      f-1     :     0.006274
      f+2     :     0.007651
      f-2     :     0.005431
      f+3     :     0.007153
      f-3     :     0.005855
 16 C s       :     2.786368  s :     2.786368
      pz      :     1.007878  p :     3.018347
      px      :     1.019145
      py      :     0.991324
      dz2     :     0.095764  d :     0.412291
      dxz     :     0.067863
      dyz     :     0.046957
      dx2y2   :     0.090060
      dxy     :     0.111648
      f0      :     0.006416  f :     0.046240
      f+1     :     0.004433
      f-1     :     0.003159
      f+2     :     0.008906
      f-2     :     0.006615
      f+3     :     0.007742
      f-3     :     0.008970
 17 C s       :     2.760197  s :     2.760197
      pz      :     1.018293  p :     3.036933
      px      :     1.012719
      py      :     1.005921
      dz2     :     0.073763  d :     0.433485
      dxz     :     0.116170
      dyz     :     0.058667
      dx2y2   :     0.099441
      dxy     :     0.085443
      f0      :     0.005637  f :     0.048084
      f+1     :     0.009105
      f-1     :     0.004828
      f+2     :     0.007303
      f-2     :     0.005301
      f+3     :     0.006972
      f-3     :     0.008938
 18 C s       :     2.790910  s :     2.790910
      pz      :     1.006474  p :     3.020435
      px      :     1.009986
      py      :     1.003975
      dz2     :     0.086904  d :     0.397401
      dxz     :     0.062559
      dyz     :     0.078721
      dx2y2   :     0.070279
      dxy     :     0.098939
      f0      :     0.005410  f :     0.044177
      f+1     :     0.005186
      f-1     :     0.006971
      f+2     :     0.005483
      f-2     :     0.007107
      f+3     :     0.007067
      f-3     :     0.006952
 19 C s       :     2.782544  s :     2.782544
      pz      :     1.008805  p :     3.021274
      px      :     1.007354
      py      :     1.005115
      dz2     :     0.105376  d :     0.426944
      dxz     :     0.097176
      dyz     :     0.041371
      dx2y2   :     0.106534
      dxy     :     0.076487
      f0      :     0.005675  f :     0.048169
      f+1     :     0.007974
      f-1     :     0.005586
      f+2     :     0.005330
      f-2     :     0.009033
      f+3     :     0.007958
      f-3     :     0.006614
 20 H s       :     0.803424  s :     0.803424
      pz      :     0.023497  p :     0.063932
      px      :     0.014516
      py      :     0.025919
 21 H s       :     0.801009  s :     0.801009
      pz      :     0.018742  p :     0.063624
      px      :     0.031340
      py      :     0.013542
 22 H s       :     0.802397  s :     0.802397
      pz      :     0.015026  p :     0.059660
      px      :     0.017272
      py      :     0.027362
 23 H s       :     0.800771  s :     0.800771
      pz      :     0.034770  p :     0.059166
      px      :     0.012306
      py      :     0.012090
 24 H s       :     0.800159  s :     0.800159
      pz      :     0.018157  p :     0.068360
      px      :     0.016917
      py      :     0.033285
 25 H s       :     0.804893  s :     0.804893
      pz      :     0.028754  p :     0.073446
      px      :     0.025922
      py      :     0.018771
 26 H s       :     0.804962  s :     0.804962
      pz      :     0.031283  p :     0.063220
      px      :     0.014410
      py      :     0.017527
 27 H s       :     0.797520  s :     0.797520
      pz      :     0.014490  p :     0.063884
      px      :     0.027426
      py      :     0.021968
 28 H s       :     0.803378  s :     0.803378
      pz      :     0.030334  p :     0.059508
      px      :     0.016180
      py      :     0.012995
 29 H s       :     0.803735  s :     0.803735
      pz      :     0.013797  p :     0.063038
      px      :     0.014364
      py      :     0.034877
 30 C s       :     2.787435  s :     2.787435
      pz      :     1.009073  p :     3.022350
      px      :     1.015317
      py      :     0.997960
      dz2     :     0.095858  d :     0.407642
      dxz     :     0.039903
      dyz     :     0.076126
      dx2y2   :     0.112790
      dxy     :     0.082965
      f0      :     0.005739  f :     0.045111
      f+1     :     0.004143
      f-1     :     0.005899
      f+2     :     0.005989
      f-2     :     0.008168
      f+3     :     0.007421
      f-3     :     0.007752
 31 C s       :     2.775128  s :     2.775128
      pz      :     1.008969  p :     3.035926
      px      :     1.020681
      py      :     1.006276
      dz2     :     0.064247  d :     0.409498
      dxz     :     0.091727
      dyz     :     0.103710
      dx2y2   :     0.054788
      dxy     :     0.095026
      f0      :     0.007362  f :     0.047081
      f+1     :     0.006124
      f-1     :     0.006878
      f+2     :     0.006667
      f-2     :     0.007435
      f+3     :     0.006396
      f-3     :     0.006218
 32 C s       :     2.785858  s :     2.785858
      pz      :     1.014057  p :     3.017971
      px      :     1.012891
      py      :     0.991023
      dz2     :     0.103290  d :     0.406921
      dxz     :     0.051765
      dyz     :     0.074521
      dx2y2   :     0.091465
      dxy     :     0.085881
      f0      :     0.004533  f :     0.045689
      f+1     :     0.007181
      f-1     :     0.006124
      f+2     :     0.008984
      f-2     :     0.005330
      f+3     :     0.006583
      f-3     :     0.006954
 33 C s       :     2.788394  s :     2.788394
      pz      :     1.011479  p :     3.020306
      px      :     1.016394
      py      :     0.992433
      dz2     :     0.092934  d :     0.416837
      dxz     :     0.060218
      dyz     :     0.105848
      dx2y2   :     0.077289
      dxy     :     0.080548
      f0      :     0.006902  f :     0.045626
      f+1     :     0.005730
      f-1     :     0.008623
      f+2     :     0.006073
      f-2     :     0.006325
      f+3     :     0.005739
      f-3     :     0.006235
 34 C s       :     2.781570  s :     2.781570
      pz      :     1.015037  p :     3.027506
      px      :     1.016306
      py      :     0.996163
      dz2     :     0.092516  d :     0.419621
      dxz     :     0.093540
      dyz     :     0.069867
      dx2y2   :     0.062454
      dxy     :     0.101244
      f0      :     0.006516  f :     0.046979
      f+1     :     0.006304
      f-1     :     0.007961
      f+2     :     0.006740
      f-2     :     0.006261
      f+3     :     0.006379
      f-3     :     0.006818
 35 H s       :     0.797456  s :     0.797456
      pz      :     0.034087  p :     0.061527
      px      :     0.013090
      py      :     0.014350
 36 H s       :     0.801951  s :     0.801951
      pz      :     0.015198  p :     0.063693
      px      :     0.035362
      py      :     0.013134
 37 H s       :     0.796588  s :     0.796588
      pz      :     0.025415  p :     0.070336
      px      :     0.023138
      py      :     0.021784
 38 H s       :     0.804319  s :     0.804319
      pz      :     0.021620  p :     0.066692
      px      :     0.022963
      py      :     0.022109
 39 H s       :     0.804612  s :     0.804612
      pz      :     0.034636  p :     0.068728
      px      :     0.018491
      py      :     0.015602
 40 H s       :     0.803792  s :     0.803792
      pz      :     0.013060  p :     0.062315
      px      :     0.033149
      py      :     0.016107
 41 H s       :     0.803546  s :     0.803546
      pz      :     0.028413  p :     0.063788
      px      :     0.016098
      py      :     0.019277
 42 H s       :     0.803050  s :     0.803050
      pz      :     0.013303  p :     0.059469
      px      :     0.030919
      py      :     0.015247
 43 H s       :     0.800364  s :     0.800364
      pz      :     0.014315  p :     0.064656
      px      :     0.023795
      py      :     0.026545
 44 H s       :     0.804970  s :     0.804970
      pz      :     0.026961  p :     0.061532
      px      :     0.020512
      py      :     0.014058
 45 C s       :     2.802377  s :     2.802377
      pz      :     0.995667  p :     3.019882
      px      :     0.992508
      py      :     1.031706
      dz2     :     0.106171  d :     0.401254
      dxz     :     0.102285
      dyz     :     0.063336
      dx2y2   :     0.042086
      dxy     :     0.087377
      f0      :     0.006750  f :     0.042381
      f+1     :     0.008922
      f-1     :     0.007457
      f+2     :     0.005692
      f-2     :     0.005751
      f+3     :     0.004893
      f-3     :     0.002916
 46 C s       :     2.787911  s :     2.787911
      pz      :     0.995054  p :     3.031789
      px      :     0.998946
      py      :     1.037789
      dz2     :     0.063392  d :     0.404300
      dxz     :     0.096520
      dyz     :     0.103446
      dx2y2   :     0.079108
      dxy     :     0.061834
      f0      :     0.005810  f :     0.044601
      f+1     :     0.011624
      f-1     :     0.003290
      f+2     :     0.006621
      f-2     :     0.006170
      f+3     :     0.004367
      f-3     :     0.006719
 47 C s       :     2.776839  s :     2.776839
      pz      :     0.990855  p :     3.034328
      px      :     1.012787
      py      :     1.030686
      dz2     :     0.112858  d :     0.405269
      dxz     :     0.092405
      dyz     :     0.065383
      dx2y2   :     0.043510
      dxy     :     0.091112
      f0      :     0.006143  f :     0.045462
      f+1     :     0.009690
      f-1     :     0.008248
      f+2     :     0.007072
      f-2     :     0.005617
      f+3     :     0.005832
      f-3     :     0.002859
 48 C s       :     2.804439  s :     2.804439
      pz      :     0.996551  p :     3.021894
      px      :     0.990863
      py      :     1.034479
      dz2     :     0.071825  d :     0.385989
      dxz     :     0.095998
      dyz     :     0.083401
      dx2y2   :     0.064545
      dxy     :     0.070219
      f0      :     0.008850  f :     0.041322
      f+1     :     0.007016
      f-1     :     0.004151
      f+2     :     0.005511
      f-2     :     0.005638
      f+3     :     0.004715
      f-3     :     0.005440
 49 C s       :     2.792968  s :     2.792968
      pz      :     1.002933  p :     3.034004
      px      :     0.995817
      py      :     1.035253
      dz2     :     0.078174  d :     0.386248
      dxz     :     0.085051
      dyz     :     0.087210
      dx2y2   :     0.064778
      dxy     :     0.071037
      f0      :     0.009255  f :     0.042935
      f+1     :     0.007632
      f-1     :     0.004658
      f+2     :     0.006347
      f-2     :     0.004502
      f+3     :     0.005361
      f-3     :     0.005180
 50 H s       :     0.805152  s :     0.805152
      pz      :     0.014090  p :     0.058511
      px      :     0.022476
      py      :     0.021945
 51 H s       :     0.803507  s :     0.803507
      pz      :     0.012617  p :     0.061000
      px      :     0.017729
      py      :     0.030653
 52 H s       :     0.806195  s :     0.806195
      pz      :     0.019079  p :     0.064798
      px      :     0.014403
      py      :     0.031316
 53 H s       :     0.806202  s :     0.806202
      pz      :     0.025667  p :     0.063483
      px      :     0.013243
      py      :     0.024574
 54 H s       :     0.806368  s :     0.806368
      pz      :     0.017239  p :     0.072502
      px      :     0.025887
      py      :     0.029376
 55 H s       :     0.801353  s :     0.801353
      pz      :     0.015724  p :     0.067171
      px      :     0.018457
      py      :     0.032990
 56 H s       :     0.807065  s :     0.807065
      pz      :     0.021747  p :     0.065357
      px      :     0.016774
      py      :     0.026836
 57 H s       :     0.804975  s :     0.804975
      pz      :     0.015623  p :     0.060125
      px      :     0.015136
      py      :     0.029366
 58 H s       :     0.801327  s :     0.801327
      pz      :     0.020402  p :     0.063942
      px      :     0.015289
      py      :     0.028251
 59 H s       :     0.806535  s :     0.806535
      pz      :     0.017579  p :     0.068980
      px      :     0.019637
      py      :     0.031764
 60 C s       :     2.767812  s :     2.767812
      pz      :     1.008259  p :     3.023163
      px      :     1.003181
      py      :     1.011723
      dz2     :     0.077932  d :     0.450321
      dxz     :     0.113774
      dyz     :     0.097109
      dx2y2   :     0.071903
      dxy     :     0.089603
      f0      :     0.010310  f :     0.049739
      f+1     :     0.006969
      f-1     :     0.005317
      f+2     :     0.007287
      f-2     :     0.007836
      f+3     :     0.007214
      f-3     :     0.004806
 61 C s       :     2.796319  s :     2.796319
      pz      :     0.990400  p :     3.024576
      px      :     1.005701
      py      :     1.028475
      dz2     :     0.083017  d :     0.381564
      dxz     :     0.098716
      dyz     :     0.058449
      dx2y2   :     0.076158
      dxy     :     0.065224
      f0      :     0.006223  f :     0.041297
      f+1     :     0.005334
      f-1     :     0.008059
      f+2     :     0.005525
      f-2     :     0.005423
      f+3     :     0.006669
      f-3     :     0.004064
 62 C s       :     2.780034  s :     2.780034
      pz      :     0.988070  p :     3.029090
      px      :     1.013615
      py      :     1.027404
      dz2     :     0.089621  d :     0.408641
      dxz     :     0.076960
      dyz     :     0.085759
      dx2y2   :     0.061842
      dxy     :     0.094459
      f0      :     0.006787  f :     0.045073
      f+1     :     0.010083
      f-1     :     0.004853
      f+2     :     0.006701
      f-2     :     0.004781
      f+3     :     0.005851
      f-3     :     0.006017
 63 C s       :     2.775632  s :     2.775632
      pz      :     0.989897  p :     3.024177
      px      :     1.006070
      py      :     1.028211
      dz2     :     0.071653  d :     0.416138
      dxz     :     0.109170
      dyz     :     0.079529
      dx2y2   :     0.078141
      dxy     :     0.077644
      f0      :     0.007444  f :     0.046086
      f+1     :     0.008406
      f-1     :     0.004492
      f+2     :     0.005205
      f-2     :     0.007435
      f+3     :     0.008589
      f-3     :     0.004515
 64 C s       :     2.779372  s :     2.779372
      pz      :     1.003688  p :     3.015811
      px      :     1.007132
      py      :     1.004990
      dz2     :     0.111594  d :     0.420181
      dxz     :     0.097863
      dyz     :     0.071385
      dx2y2   :     0.069174
      dxy     :     0.070165
      f0      :     0.008288  f :     0.049036
      f+1     :     0.008666
      f-1     :     0.008023
      f+2     :     0.008154
      f-2     :     0.008378
      f+3     :     0.002134
      f-3     :     0.005393
 65 H s       :     0.800005  s :     0.800005
      pz      :     0.023353  p :     0.063644
      px      :     0.022898
      py      :     0.017393
 66 H s       :     0.801777  s :     0.801777
      pz      :     0.020434  p :     0.069040
      px      :     0.018912
      py      :     0.029693
 67 H s       :     0.803083  s :     0.803083
      pz      :     0.022763  p :     0.064363
      px      :     0.027873
      py      :     0.013727
 68 H s       :     0.802361  s :     0.802361
      pz      :     0.015277  p :     0.070366
      px      :     0.020428
      py      :     0.034661
 69 H s       :     0.803025  s :     0.803025
      pz      :     0.014082  p :     0.064363
      px      :     0.027801
      py      :     0.022481
 70 H s       :     0.803328  s :     0.803328
      pz      :     0.023994  p :     0.068584
      px      :     0.016589
      py      :     0.028000
 71 H s       :     0.799307  s :     0.799307
      pz      :     0.018274  p :     0.066624
      px      :     0.016888
      py      :     0.031461
 72 H s       :     0.802532  s :     0.802532
      pz      :     0.026809  p :     0.065741
      px      :     0.019503
      py      :     0.019430
 73 H s       :     0.794165  s :     0.794165
      pz      :     0.013127  p :     0.056717
      px      :     0.011515
      py      :     0.032075
 74 H s       :     0.802302  s :     0.802302
      pz      :     0.015212  p :     0.067120
      px      :     0.030273
      py      :     0.021634
 75 C s       :     2.770205  s :     2.770205
      pz      :     1.004762  p :     3.018951
      px      :     1.014514
      py      :     0.999675
      dz2     :     0.087717  d :     0.433390
      dxz     :     0.070982
      dyz     :     0.114914
      dx2y2   :     0.083660
      dxy     :     0.076118
      f0      :     0.008060  f :     0.050153
      f+1     :     0.005670
      f-1     :     0.009505
      f+2     :     0.006281
      f-2     :     0.009011
      f+3     :     0.006185
      f-3     :     0.005441
 76 C s       :     2.777657  s :     2.777657
      pz      :     1.002878  p :     3.012860
      px      :     1.011391
      py      :     0.998591
      dz2     :     0.090712  d :     0.430583
      dxz     :     0.067921
      dyz     :     0.112254
      dx2y2   :     0.079462
      dxy     :     0.080233
      f0      :     0.006821  f :     0.049997
      f+1     :     0.006255
      f-1     :     0.009721
      f+2     :     0.007077
      f-2     :     0.008481
      f+3     :     0.006014
      f-3     :     0.005628
 77 C s       :     2.746457  s :     2.746457
      pz      :     1.010695  p :     3.025540
      px      :     1.017736
      py      :     0.997109
      dz2     :     0.076611  d :     0.459365
      dxz     :     0.101673
      dyz     :     0.114369
      dx2y2   :     0.086443
      dxy     :     0.080270
      f0      :     0.010599  f :     0.054330
      f+1     :     0.003787
      f-1     :     0.010584
      f+2     :     0.008953
      f-2     :     0.007193
      f+3     :     0.006859
      f-3     :     0.006356
 78 C s       :     2.763156  s :     2.763156
      pz      :     1.010068  p :     3.015111
      px      :     1.002963
      py      :     1.002079
      dz2     :     0.115391  d :     0.449604
      dxz     :     0.083313
      dyz     :     0.104160
      dx2y2   :     0.037450
      dxy     :     0.109291
      f0      :     0.009080  f :     0.053365
      f+1     :     0.008237
      f-1     :     0.009063
      f+2     :     0.010938
      f-2     :     0.007595
      f+3     :     0.002285
      f-3     :     0.006168
 79 C s       :     2.781535  s :     2.781535
      pz      :     0.993758  p :     3.007026
      px      :     1.013480
      py      :     0.999788
      dz2     :     0.066953  d :     0.428405
      dxz     :     0.105507
      dyz     :     0.099010
      dx2y2   :     0.089757
      dxy     :     0.067179
      f0      :     0.008291  f :     0.048839
      f+1     :     0.002971
      f-1     :     0.010638
      f+2     :     0.007811
      f-2     :     0.006219
      f+3     :     0.008386
      f-3     :     0.004523
 80 H s       :     0.794839  s :     0.794839
      pz      :     0.020814  p :     0.060625
      px      :     0.018604
      py      :     0.021208
 81 H s       :     0.801313  s :     0.801313
      pz      :     0.015750  p :     0.068062
      px      :     0.035068
      py      :     0.017245
 82 H s       :     0.794788  s :     0.794788
      pz      :     0.024702  p :     0.062804
      px      :     0.019411
      py      :     0.018691
 83 H s       :     0.797272  s :     0.797272
      pz      :     0.011070  p :     0.057644
      px      :     0.032309
      py      :     0.014265
 84 H s       :     0.795408  s :     0.795408
      pz      :     0.023262  p :     0.064334
      px      :     0.026999
      py      :     0.014073
 85 H s       :     0.794100  s :     0.794100
      pz      :     0.020845  p :     0.074096
      px      :     0.032006
      py      :     0.021245
 86 H s       :     0.794205  s :     0.794205
      pz      :     0.013336  p :     0.060547
      px      :     0.027674
      py      :     0.019536
 87 H s       :     0.800074  s :     0.800074
      pz      :     0.017824  p :     0.067366
      px      :     0.028425
      py      :     0.021117
 88 H s       :     0.806078  s :     0.806078
      pz      :     0.019500  p :     0.069622
      px      :     0.033228
      py      :     0.016894
 89 H s       :     0.804721  s :     0.804721
      pz      :     0.020639  p :     0.055011
      px      :     0.023045
      py      :     0.011326


                      *****************************
                      * 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      6.1980     6.0000    -0.1980     3.9849     3.6682     0.3168
  1 C      6.2240     6.0000    -0.2240     4.0198     3.7127     0.3071
  2 C      6.1608     6.0000    -0.1608     3.9431     3.6322     0.3109
  3 C      6.2685     6.0000    -0.2685     4.0026     3.6801     0.3225
  4 C      6.2285     6.0000    -0.2285     3.9734     3.6493     0.3241
  5 H      0.8858     1.0000     0.1142     0.9797     0.9275     0.0522
  6 H      0.9208     1.0000     0.0792     1.0103     0.9587     0.0516
  7 H      0.8882     1.0000     0.1118     0.9817     0.9324     0.0493
  8 H      0.8857     1.0000     0.1143     0.9753     0.9261     0.0492
  9 H      0.8932     1.0000     0.1068     0.9834     0.9296     0.0538
 10 H      0.9108     1.0000     0.0892     0.9843     0.9323     0.0520
 11 H      0.8749     1.0000     0.1251     0.9672     0.9178     0.0494
 12 H      0.8897     1.0000     0.1103     0.9726     0.9209     0.0517
 13 H      0.8891     1.0000     0.1109     0.9761     0.9236     0.0525
 14 H      0.8747     1.0000     0.1253     0.9713     0.9209     0.0504
 15 C      6.2342     6.0000    -0.2342     3.9965     3.6765     0.3200
 16 C      6.2107     6.0000    -0.2107     3.9995     3.6812     0.3182
 17 C      6.2190     6.0000    -0.2190     3.9989     3.6861     0.3128
 18 C      6.1671     6.0000    -0.1671     3.9543     3.6370     0.3173
 19 C      6.2285     6.0000    -0.2285     3.9820     3.6647     0.3173
 20 H      0.8815     1.0000     0.1185     0.9752     0.9240     0.0513
 21 H      0.8889     1.0000     0.1111     0.9751     0.9233     0.0518
 22 H      0.8819     1.0000     0.1181     0.9722     0.9203     0.0519
 23 H      0.8912     1.0000     0.1088     0.9787     0.9248     0.0539
 24 H      0.8934     1.0000     0.1066     0.9772     0.9267     0.0505
 25 H      0.9070     1.0000     0.0930     0.9878     0.9361     0.0516
 26 H      0.8890     1.0000     0.1110     0.9765     0.9251     0.0514
 27 H      0.9303     1.0000     0.0697     1.0164     0.9602     0.0562
 28 H      0.8944     1.0000     0.1056     0.9733     0.9202     0.0531
 29 H      0.8892     1.0000     0.1108     0.9751     0.9236     0.0515
 30 C      6.2406     6.0000    -0.2406     4.0187     3.6950     0.3237
 31 C      6.2033     6.0000    -0.2033     3.9693     3.6540     0.3153
 32 C      6.2216     6.0000    -0.2216     3.9869     3.6673     0.3196
 33 C      6.1953     6.0000    -0.1953     3.9737     3.6519     0.3218
 34 C      6.2335     6.0000    -0.2335     3.9959     3.6782     0.3178
 35 H      0.8874     1.0000     0.1126     0.9760     0.9224     0.0536
 36 H      0.8739     1.0000     0.1261     0.9718     0.9217     0.0501
 37 H      0.8920     1.0000     0.1080     0.9846     0.9346     0.0500
 38 H      0.8949     1.0000     0.1051     0.9811     0.9298     0.0513
 39 H      0.8897     1.0000     0.1103     0.9816     0.9321     0.0494
 40 H      0.8902     1.0000     0.1098     0.9779     0.9255     0.0523
 41 H      0.8853     1.0000     0.1147     0.9759     0.9246     0.0514
 42 H      0.9117     1.0000     0.0883     0.9939     0.9377     0.0562
 43 H      0.8871     1.0000     0.1129     0.9812     0.9299     0.0513
 44 H      0.8928     1.0000     0.1072     0.9761     0.9230     0.0531
 45 C      6.2336     6.0000    -0.2336     3.9717     3.6465     0.3253
 46 C      6.2294     6.0000    -0.2294     3.9818     3.6599     0.3219
 47 C      6.1940     6.0000    -0.1940     3.9667     3.6539     0.3128
 48 C      6.2420     6.0000    -0.2420     3.9760     3.6490     0.3270
 49 C      6.2025     6.0000    -0.2025     3.9901     3.6739     0.3162
 50 H      0.8851     1.0000     0.1149     0.9741     0.9202     0.0539
 51 H      0.8869     1.0000     0.1131     0.9741     0.9204     0.0537
 52 H      0.8981     1.0000     0.1019     0.9841     0.9313     0.0528
 53 H      0.8859     1.0000     0.1141     0.9742     0.9229     0.0512
 54 H      0.8946     1.0000     0.1054     0.9823     0.9325     0.0498
 55 H      0.8882     1.0000     0.1118     0.9767     0.9271     0.0496
 56 H      0.8942     1.0000     0.1058     0.9901     0.9376     0.0525
 57 H      0.8915     1.0000     0.1085     0.9765     0.9229     0.0537
 58 H      0.8907     1.0000     0.1093     0.9793     0.9279     0.0514
 59 H      0.8830     1.0000     0.1170     0.9784     0.9294     0.0490
 60 C      6.2397     6.0000    -0.2397     3.9830     3.6680     0.3150
 61 C      6.1888     6.0000    -0.1888     3.9787     3.6535     0.3253
 62 C      6.2221     6.0000    -0.2221     4.0072     3.6898     0.3174
 63 C      6.2333     6.0000    -0.2333     4.0256     3.7099     0.3157
 64 C      6.1844     6.0000    -0.1844     4.0012     3.6870     0.3142
 65 H      0.8870     1.0000     0.1130     0.9826     0.9304     0.0522
 66 H      0.8944     1.0000     0.1056     0.9746     0.9246     0.0500
 67 H      0.9147     1.0000     0.0853     0.9887     0.9358     0.0529
 68 H      0.9082     1.0000     0.0918     0.9904     0.9392     0.0512
 69 H      0.8912     1.0000     0.1088     0.9759     0.9245     0.0515
 70 H      0.8811     1.0000     0.1189     0.9793     0.9300     0.0493
 71 H      0.8907     1.0000     0.1093     0.9756     0.9246     0.0509
 72 H      0.8827     1.0000     0.1173     0.9754     0.9251     0.0503
 73 H      0.8893     1.0000     0.1107     0.9767     0.9231     0.0536
 74 H      0.8951     1.0000     0.1049     0.9823     0.9329     0.0494
 75 C      6.1973     6.0000    -0.1973     3.9955     3.6843     0.3113
 76 C      6.2283     6.0000    -0.2283     3.9614     3.6410     0.3204
 77 C      6.2071     6.0000    -0.2071     3.9870     3.6804     0.3066
 78 C      6.2092     6.0000    -0.2092     3.9712     3.6595     0.3117
 79 C      6.2338     6.0000    -0.2338     3.9724     3.6531     0.3193
 80 H      0.8972     1.0000     0.1028     0.9814     0.9284     0.0530
 81 H      0.8859     1.0000     0.1141     0.9774     0.9287     0.0487
 82 H      0.9042     1.0000     0.0958     0.9779     0.9243     0.0537
 83 H      0.8696     1.0000     0.1304     0.9800     0.9274     0.0526
 84 H      0.8908     1.0000     0.1092     0.9774     0.9277     0.0498
 85 H      0.8917     1.0000     0.1083     0.9914     0.9423     0.0491
 86 H      0.8934     1.0000     0.1066     0.9790     0.9257     0.0533
 87 H      0.8996     1.0000     0.1004     0.9813     0.9310     0.0503
 88 H      0.8929     1.0000     0.1071     0.9819     0.9325     0.0494
 89 H      0.8976     1.0000     0.1024     0.9760     0.9211     0.0548

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9285 B(  0-C ,  4-C ) :   0.9107 B(  0-C ,  5-H ) :   0.9308 
B(  0-C ,  6-H ) :   0.9422 B(  1-C ,  2-C ) :   0.9244 B(  1-C ,  7-H ) :   0.9368 
B(  1-C ,  8-H ) :   0.9464 B(  2-C ,  3-C ) :   0.9089 B(  2-C ,  9-H ) :   0.9280 
B(  2-C , 10-H ) :   0.9425 B(  3-C ,  4-C ) :   0.9046 B(  3-C , 11-H ) :   0.9438 
B(  3-C , 12-H ) :   0.9283 B(  4-C , 13-H ) :   0.9419 B(  4-C , 14-H ) :   0.9358 
B( 15-C , 16-C ) :   0.9248 B( 15-C , 19-C ) :   0.9180 B( 15-C , 20-H ) :   0.9342 
B( 15-C , 21-H ) :   0.9360 B( 16-C , 17-C ) :   0.9260 B( 16-C , 22-H ) :   0.9304 
B( 16-C , 23-H ) :   0.9292 B( 17-C , 18-C ) :   0.9095 B( 17-C , 24-H ) :   0.9371 
B( 17-C , 25-H ) :   0.9477 B( 18-C , 19-C ) :   0.9091 B( 18-C , 26-H ) :   0.9336 
B( 18-C , 27-H ) :   0.9405 B( 19-C , 28-H ) :   0.9352 B( 19-C , 29-H ) :   0.9372 
B( 30-C , 31-C ) :   0.9219 B( 30-C , 34-C ) :   0.9292 B( 30-C , 35-H ) :   0.9374 
B( 30-C , 36-H ) :   0.9261 B( 31-C , 32-C ) :   0.9032 B( 31-C , 37-H ) :   0.9408 
B( 31-C , 38-H ) :   0.9360 B( 32-C , 33-C ) :   0.9157 B( 32-C , 39-H ) :   0.9461 
B( 32-C , 40-H ) :   0.9313 B( 33-C , 34-C ) :   0.9168 B( 33-C , 41-H ) :   0.9372 
B( 33-C , 42-H ) :   0.9347 B( 34-C , 43-H ) :   0.9333 B( 34-C , 44-H ) :   0.9323 
B( 45-C , 46-C ) :   0.9045 B( 45-C , 49-C ) :   0.9221 B( 45-C , 50-H ) :   0.9316 
B( 45-C , 51-H ) :   0.9334 B( 46-C , 47-C ) :   0.9081 B( 46-C , 52-H ) :   0.9416 
B( 46-C , 53-H ) :   0.9331 B( 47-C , 48-C ) :   0.9051 B( 47-C , 54-H ) :   0.9454 
B( 47-C , 55-H ) :   0.9404 B( 48-C , 49-C ) :   0.9063 B( 48-C , 56-H ) :   0.9414 
B( 48-C , 57-H ) :   0.9351 B( 49-C , 58-H ) :   0.9396 B( 49-C , 59-H ) :   0.9362 
B( 60-C , 61-C ) :   0.9099 B( 60-C , 64-C ) :   0.9285 B( 60-C , 65-H ) :   0.9349 
B( 60-C , 66-H ) :   0.9448 B( 61-C , 62-C ) :   0.9111 B( 61-C , 67-H ) :   0.9273 
B( 61-C , 68-H ) :   0.9329 B( 62-C , 63-C ) :   0.9318 B( 62-C , 69-H ) :   0.9363 
B( 62-C , 70-H ) :   0.9371 B( 63-C , 64-C ) :   0.9320 B( 63-C , 71-H ) :   0.9387 
B( 63-C , 72-H ) :   0.9383 B( 64-C , 73-H ) :   0.9258 B( 64-C , 74-H ) :   0.9400 
B( 75-C , 76-C ) :   0.9288 B( 75-C , 79-C ) :   0.9266 B( 75-C , 80-H ) :   0.9281 
B( 75-C , 81-H ) :   0.9377 B( 76-C , 77-C ) :   0.9038 B( 76-C , 82-H ) :   0.9320 
B( 76-C , 83-H ) :   0.9207 B( 77-C , 78-C ) :   0.9329 B( 77-C , 84-H ) :   0.9382 
B( 77-C , 85-H ) :   0.9428 B( 78-C , 79-C ) :   0.8983 B( 78-C , 86-H ) :   0.9311 
B( 78-C , 87-H ) :   0.9433 B( 79-C , 88-H ) :   0.9459 B( 79-C , 89-H ) :   0.9273 



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

Total time                : 1780.523 sec
Integral trafo            :   18.571 sec (  1.0%)
FC preparation            :   39.544 sec (  2.2%)
I/O of integrals          :    0.575 sec (  0.0%)
K(i,j) Operators          :  100.508 sec (  5.6%)
T(i,j) pair energies      :    8.505 sec (  0.5%)
V-calculation             :    0.137 sec (  0.0%)
V**(-1/2)                 :    0.905 sec (  0.1%)
Gamma(ia|P)               :   92.357 sec (  5.2%)
Gamma-Trafo               :    6.693 sec (  0.4%)
D(virtual)                :    2.762 sec (  0.2%)
D(internal)               :  270.783 sec ( 15.2%)
W(virtual)                :    5.519 sec (  0.3%)
W(internal)               :  550.090 sec ( 30.9%)
L(virtual)                :   89.642 sec (  5.0%)
L(internal)               :    3.248 sec (  0.2%)
G(D)                      :   22.999 sec (  1.3%)
G(Z)                      :   23.985 sec (  1.3%)
Z-Vector Solution         :   60.085 sec (  3.4%)
3-Index Derivative        :  124.267 sec (  7.0%)
2-Index Derivative        :    1.221 sec (  0.1%)
Separable Gradient (RIJ)  :   24.925 sec (  1.4%)
Separable Gradient (COSX) :  182.742 sec ( 10.3%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.283871029 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.00394511  -0.00711362   0.02943447
  1:  -0.02076115   0.00032190  -0.00611433
  2:   0.07352915  -0.00553271  -0.00470330
  3:  -0.00944990  -0.00345711   0.02845547
  4:  -0.02878838  -0.00368905   0.00276576
  5:   0.00351880  -0.01401112  -0.01090535
  6:  -0.01593820  -0.00454572  -0.01368675
  7:  -0.00172244   0.00303876  -0.01608335
  8:  -0.00509320   0.01063756   0.00790243
  9:  -0.01373215   0.01986081   0.01448772
 10:   0.01956694   0.00032037  -0.00707143
 11:   0.01464539   0.00061210   0.00247927
 12:   0.00338328  -0.00161007  -0.01680026
 13:  -0.01242405   0.01137625   0.00483053
 14:  -0.00415264  -0.00305629  -0.01231660
 15:  -0.02321223  -0.00753096   0.00021608
 16:  -0.03142681   0.00863037  -0.02307674
 17:   0.02233059  -0.00359159   0.03051212
 18:   0.00978528   0.00352758  -0.00754055
 19:   0.00490177   0.00002398   0.02538065
 20:   0.00338659  -0.01365766  -0.00389015
 21:   0.00245352  -0.00476967  -0.01157285
 22:   0.00480236   0.02308379  -0.00234558
 23:  -0.00087840  -0.00030188   0.02273462
 24:  -0.00397723  -0.01181939   0.01513033
 25:   0.01273646   0.01847059  -0.02723067
 26:   0.00101640   0.00370121  -0.01073967
 27:  -0.00936859  -0.01416585   0.00566551
 28:   0.00562569   0.00668144  -0.01898539
 29:   0.00057311  -0.00838570   0.00529493
 30:   0.00627925   0.01017840   0.02787507
 31:   0.01218471  -0.01984776  -0.01142364
 32:   0.02481528  -0.02100664   0.02436606
 33:   0.03653707  -0.01061965  -0.01269233
 34:  -0.01218277  -0.00220991   0.00014093
 35:  -0.01390419   0.00186089  -0.01404066
 36:   0.00916625  -0.00417442   0.00323606
 37:  -0.01767318   0.01612975   0.00904219
 38:  -0.00525823   0.00503003   0.00398374
 39:   0.00097712   0.00553288  -0.01251463
 40:  -0.01268521  -0.00316627  -0.00771325
 41:  -0.00385864  -0.00099347   0.01196250
 42:  -0.01913099   0.01370519  -0.01047036
 43:   0.00321733   0.00105682   0.00141197
 44:  -0.00893311   0.00797156  -0.01179720
 45:  -0.03359534  -0.00673853  -0.01935512
 46:  -0.00683696   0.00060550  -0.00156196
 47:  -0.02528972   0.01179821   0.01915286
 48:  -0.00002509   0.02321042  -0.00086748
 49:   0.03242125  -0.02031412  -0.01706840
 50:   0.02012160  -0.01465040   0.01014450
 51:   0.01096389   0.01483950  -0.00118382
 52:  -0.01093422   0.00166647   0.01174684
 53:  -0.00229912   0.00149460   0.01362432
 54:   0.02724571  -0.01373383  -0.00066203
 55:   0.00939825   0.00157902  -0.00518304
 56:   0.00017735   0.00200251  -0.00802028
 57:  -0.01199779  -0.01953848  -0.00303199
 58:  -0.00534032   0.00934475  -0.00358001
 59:  -0.00332242   0.00865860   0.00570494
 60:  -0.01309156   0.02465961   0.03273185
 61:   0.00697202  -0.03179596  -0.00806544
 62:  -0.00689197   0.01105881   0.03470289
 63:   0.02044651  -0.02097194  -0.00692320
 64:  -0.01494076  -0.03244601  -0.02021605
 65:  -0.00837126   0.00255678  -0.00109969
 66:  -0.01305174  -0.01167714   0.00861460
 67:   0.00774200   0.00516504  -0.00927155
 68:  -0.00539829   0.01331979  -0.00863866
 69:   0.00692470  -0.00024760   0.00360262
 70:  -0.00027570   0.01252014  -0.00365568
 71:   0.00361200  -0.00740145  -0.00140859
 72:  -0.00175116   0.00614195   0.00064527
 73:   0.00803962   0.03021606  -0.01915946
 74:   0.01060266  -0.00347210  -0.00497765
 75:  -0.04175327  -0.01572874   0.02546773
 76:  -0.00395139  -0.01834518  -0.03708149
 77:   0.00872038   0.00492970  -0.01862439
 78:   0.04033512   0.02133626   0.06004402
 79:  -0.03504866  -0.01349753   0.02248718
 80:   0.02110122   0.00270973  -0.00474110
 81:   0.01061423  -0.00579252  -0.00008862
 82:  -0.01400506  -0.01044251   0.00831247
 83:   0.03116598   0.01711030   0.00441744
 84:  -0.00035164  -0.00320929  -0.00333335
 85:  -0.02776048   0.00222099  -0.02760180
 86:  -0.02213978  -0.00021509  -0.01974012
 87:  -0.00580151   0.01394541  -0.00639860
 88:   0.01029807   0.00862208   0.01555039
 89:   0.03009180  -0.00393218  -0.01903931

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.256271
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.8 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.283871029447
-------------------------   --------------------


                            ***************************************
                            *     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  = (30.705964, 30.203150 39.208517)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.37838      -0.48500       0.62525
Nuclear contribution   :     -0.48200       0.49807      -0.47397
                        -----------------------------------------
Total Dipole Moment    :     -0.10363       0.01307       0.15128
                        -----------------------------------------
Magnitude (a.u.)       :      0.18383
Magnitude (Debye)      :      0.46726



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003804     0.002050     0.001935 
Rotational constants in MHz :   114.031254    61.463750    58.013264 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.054949    -0.059301     0.165100 
x,y,z [Debye]:    -0.139670    -0.150730     0.419650 

 

                         *** 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  = (30.705964, 30.203150 39.208517)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.37672      -0.48392       0.62488
Nuclear contribution   :     -0.48200       0.49807      -0.47397
                        -----------------------------------------
Total Dipole Moment    :     -0.10528       0.01415       0.15091
                        -----------------------------------------
Magnitude (a.u.)       :      0.18455
Magnitude (Debye)      :      0.46909



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003804     0.002050     0.001935 
Rotational constants in MHz :   114.031254    61.463750    58.013264 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.056741    -0.060194     0.164974 
x,y,z [Debye]:    -0.144225    -0.153002     0.419330 

 

                           *** 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  = (30.705964, 30.203150 39.208517)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.36874      -0.45481       0.59904
Nuclear contribution   :     -0.48200       0.49807      -0.47397
                        -----------------------------------------
Total Dipole Moment    :     -0.11326       0.04327       0.12507
                        -----------------------------------------
Magnitude (a.u.)       :      0.17419
Magnitude (Debye)      :      0.44275



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003804     0.002050     0.001935 
Rotational constants in MHz :   114.031254    61.463750    58.013264 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.075145    -0.079532     0.135535 
x,y,z [Debye]:    -0.191003    -0.202155     0.344503 

 

Timings for individual modules:

Sum of individual times         ...     2039.974 sec (=  34.000 min)
GTO integral calculation        ...        5.567 sec (=   0.093 min)   0.3 %
SCF iterations                  ...      250.362 sec (=   4.173 min)  12.3 %
MP2 module                      ...     1784.045 sec (=  29.734 min)  87.5 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 6 seconds 346 msec
