
                                 *****************
                                 * 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  23.37  18.07  18.84  #1
| 14>   C  22.5  18.23  17.53  #2
| 15>   C  22.49  19.72  17.23  #3
| 16>   C  23.65  20.41  17.98  #4
| 17>   C  24.11  19.41  19.01  #5
| 18>   H  24.06  17.22  18.66  #6
| 19>   H  22.8  17.66  19.68  #7
| 20>   H  21.59  17.89  17.91  #8
| 21>   H  22.9  17.52  16.8  #9
| 22>   H  21.61  20.21  17.6  #10
| 23>   H  22.51  19.87  16.15  #11
| 24>   H  23.39  21.36  18.35  #12
| 25>   H  24.43  20.59  17.21  #13
| 26>   H  24.09  19.74  20.09  #14
| 27>   H  25.19  19.19  18.94  #15
| 28>   C  20.95  17.93  13.88  #16
| 29>   C  20.1  17.24  12.74  #17
| 30>   C  21.15  16.41  12.03  #18
| 31>   C  22.56  16.55  12.58  #19
| 32>   C  22.42  17.56  13.73  #20
| 33>   H  20.61  17.48  14.88  #21
| 34>   H  20.75  19  13.82  #22
| 35>   H  19.64  17.9  12.01  #23
| 36>   H  19.22  16.68  13.19  #24
| 37>   H  21.07  16.82  11.07  #25
| 38>   H  20.86  15.33  11.9  #26
| 39>   H  23.21  16.99  11.86  #27
| 40>   H  23.01  15.68  12.92  #28
| 41>   H  23.02  18.51  13.53  #29
| 42>   H  22.9  17.2  14.7  #30
| 43>   C  18.79  16.4  18.84  #31
| 44>   C  18.59  17.03  20.26  #32
| 45>   C  17.02  17.02  20.46  #33
| 46>   C  16.46  15.95  19.63  #34
| 47>   C  17.46  15.6  18.51  #35
| 48>   H  19.63  15.7  18.89  #36
| 49>   H  19.01  17.12  18.04  #37
| 50>   H  18.88  18.08  20.23  #38
| 51>   H  19.04  16.35  20.99  #39
| 52>   H  16.52  17.95  20.13  #40
| 53>   H  16.72  16.86  21.51  #41
| 54>   H  15.54  16.37  19.23  #42
| 55>   H  16.3  15.08  20.28  #43
| 56>   H  17.07  15.92  17.49  #44
| 57>   H  17.71  14.52  18.37  #45
| 58>   C  26.16  17.33  15.46  #46
| 59>   C  26.13  18.8  15.99  #47
| 60>   C  27.65  19.27  15.93  #48
| 61>   C  28.49  18.04  15.7  #49
| 62>   C  27.59  16.92  15.14  #50
| 63>   H  25.56  17.29  14.57  #51
| 64>   H  25.71  16.67  16.15  #52
| 65>   H  25.75  18.76  16.96  #53
| 66>   H  25.36  19.4  15.55  #54
| 67>   H  27.87  19.79  16.84  #55
| 68>   H  27.77  20.05  15.19  #56
| 69>   H  28.86  17.73  16.64  #57
| 70>   H  29.35  18.22  14.94  #58
| 71>   H  27.81  16.02  15.72  #59
| 72>   H  27.95  16.65  14.18  #60
| 73>   C  22.9  21.58  13.18  #61
| 74>   C  24.33  21.91  12.83  #62
| 75>   C  24.38  23.39  12.32  #63
| 76>   C  22.88  23.87  12.33  #64
| 77>   C  22.03  22.81  13.03  #65
| 78>   H  22.91  21.18  14.24  #66
| 79>   H  22.59  20.74  12.54  #67
| 80>   H  24.61  21.3  12.01  #68
| 81>   H  24.96  21.87  13.72  #69
| 82>   H  24.8  23.39  11.33  #70
| 83>   H  24.96  23.98  13  #71
| 84>   H  22.6  24.09  11.35  #72
| 85>   H  22.71  24.91  12.71  #73
| 86>   H  21.14  22.56  12.61  #74
| 87>   H  21.7  23.26  13.97  #75
| 88>   C  27.77  24.99  17.78  #76
| 89>   C  27.63  24.35  16.33  #77
| 90>   C  27.24  22.82  16.51  #78
| 91>   C  27  22.52  17.99  #79
| 92>   C  27.34  23.86  18.82  #80
| 93>   H  27.3  25.98  18.03  #81
| 94>   H  28.8  25.31  17.96  #82
| 95>   H  28.56  24.33  15.76  #83
| 96>   H  26.77  24.75  15.8  #84
| 97>   H  28.1  22.19  16.1  #85
| 98>   H  26.4  22.64  15.79  #86
| 99>   H  27.58  21.62  18.3  #87
|100>   H  25.96  22.24  18.04  #88
|101>   H  27.96  23.52  19.56  #89
|102>   H  26.43  24.12  19.3  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     23.370000   18.070000   18.840000
  C     22.500000   18.230000   17.530000
  C     22.490000   19.720000   17.230000
  C     23.650000   20.410000   17.980000
  C     24.110000   19.410000   19.010000
  H     24.060000   17.220000   18.660000
  H     22.800000   17.660000   19.680000
  H     21.590000   17.890000   17.910000
  H     22.900000   17.520000   16.800000
  H     21.610000   20.210000   17.600000
  H     22.510000   19.870000   16.150000
  H     23.390000   21.360000   18.350000
  H     24.430000   20.590000   17.210000
  H     24.090000   19.740000   20.090000
  H     25.190000   19.190000   18.940000
  C     20.950000   17.930000   13.880000
  C     20.100000   17.240000   12.740000
  C     21.150000   16.410000   12.030000
  C     22.560000   16.550000   12.580000
  C     22.420000   17.560000   13.730000
  H     20.610000   17.480000   14.880000
  H     20.750000   19.000000   13.820000
  H     19.640000   17.900000   12.010000
  H     19.220000   16.680000   13.190000
  H     21.070000   16.820000   11.070000
  H     20.860000   15.330000   11.900000
  H     23.210000   16.990000   11.860000
  H     23.010000   15.680000   12.920000
  H     23.020000   18.510000   13.530000
  H     22.900000   17.200000   14.700000
  C     18.790000   16.400000   18.840000
  C     18.590000   17.030000   20.260000
  C     17.020000   17.020000   20.460000
  C     16.460000   15.950000   19.630000
  C     17.460000   15.600000   18.510000
  H     19.630000   15.700000   18.890000
  H     19.010000   17.120000   18.040000
  H     18.880000   18.080000   20.230000
  H     19.040000   16.350000   20.990000
  H     16.520000   17.950000   20.130000
  H     16.720000   16.860000   21.510000
  H     15.540000   16.370000   19.230000
  H     16.300000   15.080000   20.280000
  H     17.070000   15.920000   17.490000
  H     17.710000   14.520000   18.370000
  C     26.160000   17.330000   15.460000
  C     26.130000   18.800000   15.990000
  C     27.650000   19.270000   15.930000
  C     28.490000   18.040000   15.700000
  C     27.590000   16.920000   15.140000
  H     25.560000   17.290000   14.570000
  H     25.710000   16.670000   16.150000
  H     25.750000   18.760000   16.960000
  H     25.360000   19.400000   15.550000
  H     27.870000   19.790000   16.840000
  H     27.770000   20.050000   15.190000
  H     28.860000   17.730000   16.640000
  H     29.350000   18.220000   14.940000
  H     27.810000   16.020000   15.720000
  H     27.950000   16.650000   14.180000
  C     22.900000   21.580000   13.180000
  C     24.330000   21.910000   12.830000
  C     24.380000   23.390000   12.320000
  C     22.880000   23.870000   12.330000
  C     22.030000   22.810000   13.030000
  H     22.910000   21.180000   14.240000
  H     22.590000   20.740000   12.540000
  H     24.610000   21.300000   12.010000
  H     24.960000   21.870000   13.720000
  H     24.800000   23.390000   11.330000
  H     24.960000   23.980000   13.000000
  H     22.600000   24.090000   11.350000
  H     22.710000   24.910000   12.710000
  H     21.140000   22.560000   12.610000
  H     21.700000   23.260000   13.970000
  C     27.770000   24.990000   17.780000
  C     27.630000   24.350000   16.330000
  C     27.240000   22.820000   16.510000
  C     27.000000   22.520000   17.990000
  C     27.340000   23.860000   18.820000
  H     27.300000   25.980000   18.030000
  H     28.800000   25.310000   17.960000
  H     28.560000   24.330000   15.760000
  H     26.770000   24.750000   15.800000
  H     28.100000   22.190000   16.100000
  H     26.400000   22.640000   15.790000
  H     27.580000   21.620000   18.300000
  H     25.960000   22.240000   18.040000
  H     27.960000   23.520000   19.560000
  H     26.430000   24.120000   19.300000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   44.162900   34.147351   35.602440
   1 C     6.0000    0    12.011   42.518838   34.449707   33.126899
   2 C     6.0000    0    12.011   42.499941   37.265399   32.559981
   3 C     6.0000    0    12.011   44.692023   38.569310   33.977276
   4 C     6.0000    0    12.011   45.561297   36.679584   35.923694
   5 H     1.0000    0     1.008   45.466811   32.541084   35.262290
   6 H     1.0000    0     1.008   43.085756   33.372564   37.189810
   7 H     1.0000    0     1.008   40.799187   33.807201   33.844995
   8 H     1.0000    0     1.008   43.274728   33.108002   31.747399
   9 H     1.0000    0     1.008   40.836982   38.191365   33.259180
  10 H     1.0000    0     1.008   42.537735   37.548858   30.519077
  11 H     1.0000    0     1.008   44.200694   40.364550   34.676475
  12 H     1.0000    0     1.008   46.166009   38.909461   32.522187
  13 H     1.0000    0     1.008   45.523503   37.303194   37.964598
  14 H     1.0000    0     1.008   47.602201   36.263845   35.791413
  15 C     6.0000    0    12.011   39.589763   33.882790   26.229399
  16 C     6.0000    0    12.011   37.983495   32.578879   24.075111
  17 C     6.0000    0    12.011   39.967708   31.010406   22.733405
  18 C     6.0000    0    12.011   42.632222   31.274968   23.772755
  19 C     6.0000    0    12.011   42.367660   33.183591   25.945940
  20 H     1.0000    0     1.008   38.947256   33.032413   28.119125
  21 H     1.0000    0     1.008   39.211817   35.904797   26.116015
  22 H     1.0000    0     1.008   37.114221   33.826098   22.695611
  23 H     1.0000    0     1.008   36.320536   31.520632   24.925488
  24 H     1.0000    0     1.008   39.816530   31.785194   20.919268
  25 H     1.0000    0     1.008   39.419687   28.969502   22.487741
  26 H     1.0000    0     1.008   43.860544   32.106447   22.412152
  27 H     1.0000    0     1.008   43.482598   29.630906   24.415262
  28 H     1.0000    0     1.008   43.501496   34.978831   25.567995
  29 H     1.0000    0     1.008   43.274728   32.503290   27.778974
  30 C     6.0000    0    12.011   35.507954   30.991509   35.602440
  31 C     6.0000    0    12.011   35.130009   32.182036   38.285851
  32 C     6.0000    0    12.011   32.163139   32.163139   38.663797
  33 C     6.0000    0    12.011   31.104892   30.141132   37.095324
  34 C     6.0000    0    12.011   32.994618   29.479728   34.978831
  35 H     1.0000    0     1.008   37.095324   29.668700   35.696927
  36 H     1.0000    0     1.008   35.923694   32.352111   34.090659
  37 H     1.0000    0     1.008   35.678029   34.166249   38.229160
  38 H     1.0000    0     1.008   35.980386   30.897022   39.665352
  39 H     1.0000    0     1.008   31.218276   33.920584   38.040187
  40 H     1.0000    0     1.008   31.596221   31.860783   40.648009
  41 H     1.0000    0     1.008   29.366344   30.934817   36.339434
  42 H     1.0000    0     1.008   30.802536   28.497070   38.323646
  43 H     1.0000    0     1.008   32.257625   30.084440   33.051310
  44 H     1.0000    0     1.008   33.467050   27.438823   34.714269
  45 C     6.0000    0    12.011   49.435236   32.748954   29.215166
  46 C     6.0000    0    12.011   49.378544   35.526851   30.216721
  47 C     6.0000    0    12.011   52.250928   36.415023   30.103337
  48 C     6.0000    0    12.011   53.838298   34.090659   29.668700
  49 C     6.0000    0    12.011   52.137544   31.974166   28.610454
  50 H     1.0000    0     1.008   48.301400   32.673365   27.533310
  51 H     1.0000    0     1.008   48.584859   31.501735   30.519077
  52 H     1.0000    0     1.008   48.660448   35.451262   32.049755
  53 H     1.0000    0     1.008   47.923455   36.660687   29.385241
  54 H     1.0000    0     1.008   52.666667   37.397680   31.822988
  55 H     1.0000    0     1.008   52.477695   37.889009   28.704940
  56 H     1.0000    0     1.008   54.537496   33.504844   31.445043
  57 H     1.0000    0     1.008   55.463462   34.430810   28.232508
  58 H     1.0000    0     1.008   52.553284   30.273413   29.706495
  59 H     1.0000    0     1.008   52.817845   31.463940   26.796317
  60 C     6.0000    0    12.011   43.274728   40.780290   24.906590
  61 C     6.0000    0    12.011   45.977037   41.403900   24.245186
  62 C     6.0000    0    12.011   46.071523   44.200694   23.281426
  63 C     6.0000    0    12.011   43.236934   45.107763   23.300323
  64 C     6.0000    0    12.011   41.630667   43.104653   24.623132
  65 H     1.0000    0     1.008   43.293626   40.024400   26.909700
  66 H     1.0000    0     1.008   42.688913   39.192920   23.697166
  67 H     1.0000    0     1.008   46.506160   40.251167   22.695611
  68 H     1.0000    0     1.008   47.167564   41.328311   25.927043
  69 H     1.0000    0     1.008   46.865208   44.200694   21.410597
  70 H     1.0000    0     1.008   47.167564   45.315633   24.566440
  71 H     1.0000    0     1.008   42.707811   45.523503   21.448392
  72 H     1.0000    0     1.008   42.915681   47.073078   24.018419
  73 H     1.0000    0     1.008   39.948810   42.632222   23.829447
  74 H     1.0000    0     1.008   41.007057   43.955030   26.399474
  75 C     6.0000    0    12.011   52.477695   47.224256   33.599331
  76 C     6.0000    0    12.011   52.213133   46.014831   30.859228
  77 C     6.0000    0    12.011   51.476140   43.123550   31.199378
  78 C     6.0000    0    12.011   51.022606   42.556633   33.996173
  79 C     6.0000    0    12.011   51.665113   45.088866   35.564646
  80 H     1.0000    0     1.008   51.589523   49.095085   34.071762
  81 H     1.0000    0     1.008   54.424113   47.828968   33.939481
  82 H     1.0000    0     1.008   53.970578   45.977037   29.782084
  83 H     1.0000    0     1.008   50.587969   46.770722   29.857673
  84 H     1.0000    0     1.008   53.101304   41.933023   30.424591
  85 H     1.0000    0     1.008   49.888770   42.783400   29.838776
  86 H     1.0000    0     1.008   52.118647   40.855879   34.581988
  87 H     1.0000    0     1.008   49.057290   42.027509   34.090659
  88 H     1.0000    0     1.008   52.836743   44.446359   36.963043
  89 H     1.0000    0     1.008   49.945462   45.580194   36.471714

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.580696049214     0.00000000     0.00000000
 C      2   1   0     1.519934209102   105.45163262     0.00000000
 C      3   2   1     1.544085489861   109.70955122    18.47026951
 C      4   3   2     1.507481343168   105.34818527   344.88365768
 H      1   2   3     1.109504393862   106.58168824   225.53682728
 H      1   2   3     1.094805918873   112.78142671   117.61857766
 H      2   1   3     1.043120319043    98.35188430   243.57526485
 H      2   1   3     1.094074951729   106.62180018   129.14886141
 H      3   2   1     1.073033084299   112.64329180   262.94469817
 H      3   2   1     1.090550319793   109.27989428   144.05870811
 H      4   3   2     1.052140675005   112.87056643   217.70331330
 H      4   3   2     1.110720486891   105.26347044   102.86983720
 H      5   4   3     1.129468901741   117.00799104   237.50930285
 H      5   4   3     1.104400289750   112.78281742   125.18830124
 C     11   3   2     3.368990946856   125.42084853    36.31292007
 C     16  11   3     1.580569517611   170.53289663   122.84037150
 C     17  16  11     1.515090756358   101.79736079   132.43452041
 C     18  17  16     1.519934209102   115.01588217   358.06616395
 C     16  11   3     1.523253097814    76.07594303   253.75456489
 H     16  11   3     1.148085362680    77.05298768     4.18966534
 H     16  11   3     1.090183470797    63.69512674   127.32794401
 H     17  16  22     1.086324076876   116.56241954    10.84031905
 H     17  16  22     1.136001760562   110.24784109   252.95940436
 H     18  17  16     1.046947945220    99.33516170   238.94138732
 H     18  17  16     1.125788612485   113.64897944   128.53358083
 H     19  18  17     1.065129100156   111.07313529   244.70148148
 H     19  18  17     1.036822067666   116.35936907   121.06948835
 H     20  16  11     1.141271221051   108.80901183   305.00876863
 H     20  16  11     1.140570032922   113.51879467    56.58468883
 C      8   2   1     3.305298776208   171.28317886   252.99049045
 C     31   8   2     1.566301375853   100.48254918   151.30656027
 C     32  31   8     1.582719179134   103.80885175   151.01597405
 C     33  32  31     1.465400969018   108.18689240    25.47473603
 C     34  33  32     1.541719818904   109.22986664   338.84412443
 H     31   8   2     1.094577544078    69.57635733    45.54457609
 H     31   8   2     1.098544491589    47.93255050   265.59585419
 H     32  31   8     1.089724735885   109.18500483    38.44816850
 H     32  31   8     1.094440496327   107.59545494   266.05715060
 H     33  32  31     1.106254943492   113.91221583   268.14981107
 H     33  32  31     1.103675676999   113.00240454   146.52721935
 H     34  33  32     1.087566089946   104.45411779   219.26128376
 H     34  33  32     1.097724920005   107.39853831    98.31397087
 H     35  34  33     1.137936729348   111.40938728   249.13361938
 H     35  34  33     1.117362966990   117.10189511   130.07970002
 C     30  20  16     3.349940297975   126.17379046   204.81530225
 C     46  30  20     1.562913945168    95.43715542    84.82550481
 C     47  46  30     1.592136928785   104.27325368   199.64677920
 C     48  47  46     1.507116452037   107.27345098   347.43776113
 C     46  30  20     1.521643847949   148.91197972   299.26663994
 H     46  30  20     1.074104277992    42.85846322   334.44324616
 H     46  30  20     1.055556725146    73.09217731   195.14053304
 H     47  46  30     1.042544963059   106.64392894    79.59545792
 H     47  46  30     1.070747402518   113.67181051   332.58432306
 H     48  47  46     1.070934171646   107.90474148   223.84504439
 H     48  47  46     1.081850266904   110.15179703   113.24746793
 H     49  48  47     1.056692954457   107.38717387   262.08868413
 H     49  48  47     1.161722858517   112.70481636   138.77226426
 H     50  46  30     1.093069073755   107.42227000   266.75540142
 H     50  46  30     1.060235822824   125.31921582    25.59571304
 C     29  20  16     3.092216033850   145.67557326     0.67544284
 C     61  29  20     1.508741197157   101.92490877   183.99848663
 C     62  61  29     1.566205605915   108.20900827   168.03168294
 C     63  62  61     1.574960316960   104.80453989   357.28520177
 C     61  29  20     1.514034345713   147.14810787   351.18414424
 H     61  29  20     1.133004854359    62.82280989    81.28789218
 H     61  29  20     1.100590750461    47.07869345   286.76202353
 H     62  61  29     1.059669759878   107.70082185    53.30292645
 H     62  61  29     1.091146186356   110.48768586   284.11059016
 H     63  62  61     1.075406899736   108.19397347   237.40356122
 H     63  62  61     1.070934171646   109.33718160   115.29944297
 H     64  63  62     1.042688831819   108.30601284   243.00751570
 H     64  63  62     1.120223192047   115.44410835   138.33625859
 H     65  61  29     1.015381701628   110.15891163   332.84850383
 H     65  61  29     1.093160555454   115.00503664    86.26570114
 C     55  48  47     5.285224687750   128.67985560   264.31872289
 C     76  55  48     1.591131672741    56.20952279   350.64711739
 C     77  76  55     1.589150716578   107.79606697    18.02205607
 C     78  77  76     1.529051993884   109.69735096     5.47171043
 C     76  55  48     1.594804063200    54.82735614   143.76374076
 H     76  55  48     1.124055158789   156.06487022    82.65609793
 H     76  55  48     1.093480681128   107.42032500   247.22245861
 H     77  76  55     1.090962877462   114.11060240   262.41724220
 H     77  76  55     1.086508168400   111.47509965   129.70295966
 H     78  77  76     1.142190877218   107.79430905   244.56809953
 H     78  77  76     1.120892501536   105.41246566   133.74384787
 H     79  78  77     1.114674840480   110.23851819   230.27437939
 H     79  78  77     1.078192932642   104.31413862   116.61386775
 H     80  76  55     1.023523326554   122.92366257    98.66637909
 H     80  76  55     1.061178590059   110.64532771   225.00518645

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.987082633985     0.00000000     0.00000000
 C      2   1   0     2.872259396782   105.45163262     0.00000000
 C      3   2   1     2.917898703199   109.70955122    18.47026951
 C      4   3   2     2.848726890584   105.34818527   344.88365768
 H      1   2   3     2.096659448782   106.58168824   225.53682728
 H      1   2   3     2.068883356467   112.78142671   117.61857766
 H      2   1   3     1.971211727719    98.35188430   243.57526485
 H      2   1   3     2.067502028750   106.62180018   129.14886141
 H      3   2   1     2.027738661962   112.64329180   262.94469817
 H      3   2   1     2.060841439668   109.27989428   144.05870811
 H      4   3   2     1.988257730119   112.87056643   217.70331330
 H      4   3   2     2.098957531560   105.26347044   102.86983720
 H      5   4   3     2.134386901071   117.00799104   237.50930285
 H      5   4   3     2.087014089851   112.78281742   125.18830124
 C     11   3   2     6.366470237219   125.42084853    36.31292007
 C     16  11   3     2.986843523908   170.53289663   122.84037150
 C     17  16  11     2.863106597551   101.79736079   132.43452041
 C     18  17  16     2.872259396782   115.01588217   358.06616395
 C     16  11   3     2.878531187516    76.07594303   253.75456489
 H     16  11   3     2.169566913829    77.05298768     4.18966534
 H     16  11   3     2.060148195535    63.69512674   127.32794401
 H     17  16  22     2.052854997980   116.56241954    10.84031905
 H     17  16  22     2.146732215115   110.24784109   252.95940436
 H     18  17  16     1.978444892937    99.33516170   238.94138732
 H     18  17  16     2.127432162283   113.64897944   128.53358083
 H     19  18  17     2.012802296566   111.07313529   244.70148148
 H     19  18  17     1.959309757495   116.35936907   121.06948835
 H     20  16  11     2.156690052313   108.80901183   305.00876863
 H     20  16  11     2.155364998780   113.51879467    56.58468883
 C      8   2   1     6.246109477818   171.28317886   252.99049045
 C     31   8   2     2.959880643547   100.48254918   151.30656027
 C     32  31   8     2.990905795469   103.80885175   151.01597405
 C     33  32  31     2.769206507828   108.18689240    25.47473603
 C     34  33  32     2.913428232966   109.22986664   338.84412443
 H     31   8   2     2.068451790648    69.57635733    45.54457609
 H     31   8   2     2.075948235031    47.93255050   265.59585419
 H     32  31   8     2.059281312183   109.18500483    38.44816850
 H     32  31   8     2.068192807930   107.59545494   266.05715060
 H     33  32  31     2.090518877496   113.91221583   268.14981107
 H     33  32  31     2.085644770199   113.00240454   146.52721935
 H     34  33  32     2.055202062537   104.45411779   219.26128376
 H     34  33  32     2.074399469190   107.39853831    98.31397087
 H     35  34  33     2.150388776198   111.40938728   249.13361938
 H     35  34  33     2.111509999796   117.10189511   130.07970002
 C     30  20  16     6.330469728160   126.17379046   204.81530225
 C     46  30  20     2.953479327254    95.43715542    84.82550481
 C     47  46  30     3.008702763106   104.27325368   199.64677920
 C     48  47  46     2.848037346277   107.27345098   347.43776113
 C     46  30  20     2.875490145989   148.91197972   299.26663994
 H     46  30  20     2.029762924677    42.85846322   334.44324616
 H     46  30  20     1.994713129344    73.09217731   195.14053304
 H     47  46  30     1.970124462481   106.64392894    79.59545792
 H     47  46  30     2.023419349367   113.67181051   332.58432306
 H     48  47  46     2.023772291870   107.90474148   223.84504439
 H     48  47  46     2.044400722358   110.15179703   113.24746793
 H     49  48  47     1.996860291569   107.38717387   262.08868413
 H     49  48  47     2.195338046113   112.70481636   138.77226426
 H     50  46  30     2.065601194856   107.42227000   266.75540142
 H     50  46  30     2.003555342511   125.31921582    25.59571304
 C     29  20  16     5.843441450897   145.67557326     0.67544284
 C     61  29  20     2.851107669592   101.92490877   183.99848663
 C     62  61  29     2.959699664592   108.20900827   168.03168294
 C     63  62  61     2.976243670849   104.80453989   357.28520177
 C     61  29  20     2.861110270749   147.14810787   351.18414424
 H     61  29  20     2.141068883141    62.82280989    81.28789218
 H     61  29  20     2.079815103898    47.07869345   286.76202353
 H     62  61  29     2.002485638568   107.70082185    53.30292645
 H     62  61  29     2.061967464286   110.48768586   284.11059016
 H     63  62  61     2.032224523031   108.19397347   237.40356122
 H     63  62  61     2.023772291870   109.33718160   115.29944297
 H     64  63  62     1.970396335036   108.30601284   243.00751570
 H     64  63  62     2.116915041836   115.44410835   138.33625859
 H     65  61  29     1.918793337471   110.15891163   332.84850383
 H     65  61  29     2.065774070213   115.00503664    86.26570114
 C     55  48  47     9.987627216087   128.67985560   264.31872289
 C     76  55  48     3.006803104489    56.20952279   350.64711739
 C     77  76  55     3.003059639857   107.79606697    18.02205607
 C     78  77  76     2.889489512967   109.69735096     5.47171043
 C     76  55  48     3.013742916713    54.82735614   143.76374076
 H     76  55  48     2.124156409532   156.06487022    82.65609793
 H     76  55  48     2.066379020065   107.42032500   247.22245861
 H     77  76  55     2.061621060678   114.11060240   262.41724220
 H     77  76  55     2.053202880544   111.47509965   129.70295966
 H     78  77  76     2.158427950605   107.79430905   244.56809953
 H     78  77  76     2.118179853469   105.41246566   133.74384787
 H     79  78  77     2.106430176880   110.23851819   230.27437939
 H     79  78  77     2.037489362224   104.31413862   116.61386775
 H     80  76  55     1.934178778867   122.92366257    98.66637909
 H     80  76  55     2.005336914393   110.64532771   225.00518645

---------------------
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             ...     82660
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    150208
          la=0 lb=0:  29043 shell pairs
          la=1 lb=0:  26102 shell pairs
          la=1 lb=1:   5914 shell pairs
          la=2 lb=0:   9588 shell pairs
          la=2 lb=1:   4218 shell pairs
          la=2 lb=2:    783 shell pairs
          la=3 lb=0:   4348 shell pairs
          la=3 lb=1:   1881 shell pairs
          la=3 lb=2:    650 shell pairs
          la=3 lb=3:    133 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=   2947.374952385992 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 118.6 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   2947.3749523860 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                        ... 5.921e-05
Time for diagonalization                   ...    0.245 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.235 sec
Total time needed                          ...    0.491 sec

Time for model grid setup =    0.908 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.8 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46866
Total number of batches                      ...      790
Average number of points per batch           ...       59
Average number of grid points per atom       ...      521
UseSFitting                                  ... on

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

Total number of grid points                  ...    95310
Total number of batches                      ...     1533
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1059
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                  ...   205336
Total number of batches                      ...     3252
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2282
UseSFitting                                  ... on

Time for X-Grid setup             =    4.383 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4109454456   0.000000000000 0.03414213  0.00042375  0.2234068 0.7000
  1  -1170.0418224717  -0.630877026098 0.02735358  0.00034082  0.1632363 0.7000
                               ***Turning on DIIS***
  2  -1170.4152441514  -0.373421679683 0.01993745  0.00022929  0.1209645 0.7000
  3  -1174.7298598474  -4.314615696020 0.04953672  0.00050351  0.0891710 0.0000
  4  -1170.9685691303   3.761290717110 0.00488129  0.00008775  0.0077110 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  -1171.20542917  -0.2368600426  0.001446  0.001446  0.002551  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.18049875   0.0249304252  0.000646  0.000775  0.002728  0.000037
  7  -1171.18062829  -0.0001295407  0.000154  0.000344  0.001206  0.000015
  8  -1171.18064841  -0.0000201259  0.000058  0.000045  0.000275  0.000004
  9  -1171.18064971  -0.0000012925  0.000016  0.000018  0.000039  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.528184510 Eh
New exchange energy                            =   -177.528105790 Eh
Exchange energy change after final integration =      0.000078720 Eh
Total energy after final integration           =  -1171.180570953 Eh
Final COS-X integration done in                =    42.883 sec

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

Total Energy       :        -1171.18057095 Eh          -31869.44355 eV

Components:
Nuclear Repulsion  :         2947.37495239 Eh           80202.14985 eV
Electronic Energy  :        -4118.55552334 Eh         -112071.59340 eV
One Electron Energy:        -7447.72913095 Eh         -202663.01284 eV
Two Electron Energy:         3329.17360762 Eh           90591.41944 eV
Max COSX asymmetry :            0.00000588 Eh               0.00016 eV

Virial components:
Potential Energy   :        -2341.74184913 Eh          -63722.03528 eV
Kinetic Energy     :         1170.56127818 Eh           31852.59173 eV
Virial Ratio       :            2.00052906


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

  Last Energy change         ...    3.4276e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.9976e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0144e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.1804e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.4509e-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     -11.226461      -305.4875 
   1   2.0000     -11.220168      -305.3163 
   2   2.0000     -11.218302      -305.2655 
   3   2.0000     -11.218159      -305.2616 
   4   2.0000     -11.216441      -305.2149 
   5   2.0000     -11.215520      -305.1898 
   6   2.0000     -11.214918      -305.1734 
   7   2.0000     -11.214502      -305.1621 
   8   2.0000     -11.214062      -305.1501 
   9   2.0000     -11.212547      -305.1089 
  10   2.0000     -11.211732      -305.0867 
  11   2.0000     -11.209658      -305.0303 
  12   2.0000     -11.209444      -305.0245 
  13   2.0000     -11.208837      -305.0080 
  14   2.0000     -11.208635      -305.0025 
  15   2.0000     -11.207957      -304.9840 
  16   2.0000     -11.207646      -304.9756 
  17   2.0000     -11.206533      -304.9453 
  18   2.0000     -11.206141      -304.9346 
  19   2.0000     -11.205360      -304.9133 
  20   2.0000     -11.204615      -304.8931 
  21   2.0000     -11.203684      -304.8677 
  22   2.0000     -11.202278      -304.8295 
  23   2.0000     -11.201653      -304.8125 
  24   2.0000     -11.201179      -304.7996 
  25   2.0000     -11.201134      -304.7983 
  26   2.0000     -11.200667      -304.7856 
  27   2.0000     -11.200131      -304.7711 
  28   2.0000     -11.200009      -304.7677 
  29   2.0000     -11.199464      -304.7529 
  30   2.0000      -1.109095       -30.1800 
  31   2.0000      -1.108054       -30.1517 
  32   2.0000      -1.107228       -30.1292 
  33   2.0000      -1.106233       -30.1021 
  34   2.0000      -1.103070       -30.0161 
  35   2.0000      -1.083643       -29.4874 
  36   2.0000      -0.968944       -26.3663 
  37   2.0000      -0.966934       -26.3116 
  38   2.0000      -0.965466       -26.2717 
  39   2.0000      -0.963968       -26.2309 
  40   2.0000      -0.962427       -26.1890 
  41   2.0000      -0.959687       -26.1144 
  42   2.0000      -0.958711       -26.0878 
  43   2.0000      -0.956771       -26.0351 
  44   2.0000      -0.954619       -25.9765 
  45   2.0000      -0.953056       -25.9340 
  46   2.0000      -0.949480       -25.8367 
  47   2.0000      -0.944372       -25.6977 
  48   2.0000      -0.789598       -21.4861 
  49   2.0000      -0.787728       -21.4352 
  50   2.0000      -0.787402       -21.4263 
  51   2.0000      -0.775391       -21.0995 
  52   2.0000      -0.771385       -20.9904 
  53   2.0000      -0.770650       -20.9705 
  54   2.0000      -0.767821       -20.8935 
  55   2.0000      -0.766658       -20.8618 
  56   2.0000      -0.761856       -20.7312 
  57   2.0000      -0.757845       -20.6220 
  58   2.0000      -0.753371       -20.5003 
  59   2.0000      -0.751956       -20.4618 
  60   2.0000      -0.662548       -18.0288 
  61   2.0000      -0.657954       -17.9039 
  62   2.0000      -0.656385       -17.8611 
  63   2.0000      -0.652254       -17.7487 
  64   2.0000      -0.648867       -17.6566 
  65   2.0000      -0.645760       -17.5720 
  66   2.0000      -0.644390       -17.5348 
  67   2.0000      -0.639612       -17.4047 
  68   2.0000      -0.636230       -17.3127 
  69   2.0000      -0.633472       -17.2376 
  70   2.0000      -0.628028       -17.0895 
  71   2.0000      -0.623316       -16.9613 
  72   2.0000      -0.587951       -15.9990 
  73   2.0000      -0.578380       -15.7385 
  74   2.0000      -0.576973       -15.7002 
  75   2.0000      -0.575459       -15.6590 
  76   2.0000      -0.573648       -15.6098 
  77   2.0000      -0.569794       -15.5049 
  78   2.0000      -0.569336       -15.4924 
  79   2.0000      -0.564143       -15.3511 
  80   2.0000      -0.562550       -15.3078 
  81   2.0000      -0.561700       -15.2846 
  82   2.0000      -0.554927       -15.1003 
  83   2.0000      -0.553095       -15.0505 
  84   2.0000      -0.497153       -13.5282 
  85   2.0000      -0.496367       -13.5068 
  86   2.0000      -0.490114       -13.3367 
  87   2.0000      -0.487682       -13.2705 
  88   2.0000      -0.485865       -13.2211 
  89   2.0000      -0.485277       -13.2051 
  90   2.0000      -0.481355       -13.0983 
  91   2.0000      -0.481083       -13.0909 
  92   2.0000      -0.479978       -13.0609 
  93   2.0000      -0.477413       -12.9911 
  94   2.0000      -0.472088       -12.8462 
  95   2.0000      -0.471620       -12.8334 
  96   2.0000      -0.464536       -12.6407 
  97   2.0000      -0.463597       -12.6151 
  98   2.0000      -0.461897       -12.5688 
  99   2.0000      -0.461532       -12.5589 
 100   2.0000      -0.459327       -12.4989 
 101   2.0000      -0.455142       -12.3851 
 102   2.0000      -0.454717       -12.3735 
 103   2.0000      -0.453162       -12.3312 
 104   2.0000      -0.451174       -12.2771 
 105   2.0000      -0.450230       -12.2514 
 106   2.0000      -0.447227       -12.1697 
 107   2.0000      -0.446738       -12.1564 
 108   2.0000      -0.445658       -12.1270 
 109   2.0000      -0.443298       -12.0627 
 110   2.0000      -0.439603       -11.9622 
 111   2.0000      -0.438737       -11.9386 
 112   2.0000      -0.437905       -11.9160 
 113   2.0000      -0.437249       -11.8982 
 114   2.0000      -0.436874       -11.8879 
 115   2.0000      -0.434509       -11.8236 
 116   2.0000      -0.432181       -11.7602 
 117   2.0000      -0.430427       -11.7125 
 118   2.0000      -0.427111       -11.6223 
 119   2.0000      -0.424029       -11.5384 
 120   0.0000       0.108764         2.9596 
 121   0.0000       0.118735         3.2309 
 122   0.0000       0.124901         3.3987 
 123   0.0000       0.127720         3.4754 
 124   0.0000       0.140003         3.8097 
 125   0.0000       0.142482         3.8771 
 126   0.0000       0.148955         4.0533 
 127   0.0000       0.151101         4.1117 
 128   0.0000       0.154147         4.1945 
 129   0.0000       0.161134         4.3847 
 130   0.0000       0.162211         4.4140 
 131   0.0000       0.164747         4.4830 
 132   0.0000       0.166304         4.5254 
 133   0.0000       0.169408         4.6098 
 134   0.0000       0.173164         4.7120 
 135   0.0000       0.175795         4.7836 
 136   0.0000       0.180991         4.9250 
 137   0.0000       0.182076         4.9545 
 138   0.0000       0.185788         5.0555 
 139   0.0000       0.187368         5.0985 
 140   0.0000       0.189677         5.1614 
 141   0.0000       0.191560         5.2126 
 142   0.0000       0.195151         5.3103 
 143   0.0000       0.196483         5.3466 
 144   0.0000       0.198497         5.4014 
 145   0.0000       0.201392         5.4802 
 146   0.0000       0.202372         5.5068 
 147   0.0000       0.206749         5.6259 
 148   0.0000       0.208478         5.6730 
 149   0.0000       0.209113         5.6903 
 150   0.0000       0.213982         5.8228 
 151   0.0000       0.217067         5.9067 
 152   0.0000       0.223722         6.0878 
 153   0.0000       0.224945         6.1211 
 154   0.0000       0.225889         6.1467 
 155   0.0000       0.229394         6.2421 
 156   0.0000       0.236551         6.4369 
 157   0.0000       0.239647         6.5211 
 158   0.0000       0.243551         6.6274 
 159   0.0000       0.247868         6.7448 
 160   0.0000       0.249883         6.7997 
 161   0.0000       0.252751         6.8777 
 162   0.0000       0.256635         6.9834 
 163   0.0000       0.258861         7.0440 
 164   0.0000       0.264445         7.1959 
 165   0.0000       0.266172         7.2429 
 166   0.0000       0.266988         7.2651 
 167   0.0000       0.270192         7.3523 
 168   0.0000       0.270820         7.3694 
 169   0.0000       0.274130         7.4595 
 170   0.0000       0.278155         7.5690 
 171   0.0000       0.279914         7.6169 
 172   0.0000       0.281023         7.6470 
 173   0.0000       0.284233         7.7344 
 174   0.0000       0.285266         7.7625 
 175   0.0000       0.287047         7.8109 
 176   0.0000       0.288516         7.8509 
 177   0.0000       0.291503         7.9322 
 178   0.0000       0.293794         7.9945 
 179   0.0000       0.294859         8.0235 
 180   0.0000       0.299015         8.1366 
 181   0.0000       0.303026         8.2458 
 182   0.0000       0.303554         8.2601 
 183   0.0000       0.304702         8.2914 
 184   0.0000       0.308454         8.3935 
 185   0.0000       0.309822         8.4307 
 186   0.0000       0.311713         8.4821 
 187   0.0000       0.313314         8.5257 
 188   0.0000       0.316240         8.6053 
 189   0.0000       0.319146         8.6844 
 190   0.0000       0.320947         8.7334 
 191   0.0000       0.324001         8.8165 
 192   0.0000       0.326680         8.8894 
 193   0.0000       0.329977         8.9791 
 194   0.0000       0.332733         9.0541 
 195   0.0000       0.336256         9.1500 
 196   0.0000       0.337811         9.1923 
 197   0.0000       0.340080         9.2541 
 198   0.0000       0.343691         9.3523 
 199   0.0000       0.346754         9.4357 
 200   0.0000       0.348119         9.4728 
 201   0.0000       0.353182         9.6106 
 202   0.0000       0.354037         9.6338 
 203   0.0000       0.358770         9.7626 
 204   0.0000       0.364180         9.9098 
 205   0.0000       0.366136         9.9631 
 206   0.0000       0.369957        10.0670 
 207   0.0000       0.373244        10.1565 
 208   0.0000       0.376591        10.2476 
 209   0.0000       0.379039        10.3142 
 210   0.0000       0.379750        10.3335 
 211   0.0000       0.384454        10.4615 
 212   0.0000       0.387926        10.5560 
 213   0.0000       0.391675        10.6580 
 214   0.0000       0.394036        10.7223 
 215   0.0000       0.401742        10.9319 
 216   0.0000       0.403079        10.9683 
 217   0.0000       0.408285        11.1100 
 218   0.0000       0.412439        11.2230 
 219   0.0000       0.414442        11.2775 
 220   0.0000       0.416937        11.3454 
 221   0.0000       0.418029        11.3751 
 222   0.0000       0.421821        11.4783 
 223   0.0000       0.425952        11.5907 
 224   0.0000       0.428858        11.6698 
 225   0.0000       0.432621        11.7722 
 226   0.0000       0.437206        11.8970 
 227   0.0000       0.437530        11.9058 
 228   0.0000       0.446075        12.1383 
 229   0.0000       0.448375        12.2009 
 230   0.0000       0.450185        12.2502 
 231   0.0000       0.454671        12.3722 
 232   0.0000       0.455630        12.3983 
 233   0.0000       0.461693        12.5633 
 234   0.0000       0.465565        12.6687 
 235   0.0000       0.469935        12.7876 
 236   0.0000       0.471686        12.8352 
 237   0.0000       0.475384        12.9359 
 238   0.0000       0.483283        13.1508 
 239   0.0000       0.484796        13.1920 
 240   0.0000       0.489127        13.3098 
 241   0.0000       0.489916        13.3313 
 242   0.0000       0.491110        13.3638 
 243   0.0000       0.498460        13.5638 
 244   0.0000       0.500174        13.6104 
 245   0.0000       0.503932        13.7127 
 246   0.0000       0.509100        13.8533 
 247   0.0000       0.511329        13.9140 
 248   0.0000       0.516922        14.0662 
 249   0.0000       0.517740        14.0884 
 250   0.0000       0.520071        14.1519 
 251   0.0000       0.521888        14.2013 
 252   0.0000       0.523537        14.2462 
 253   0.0000       0.526327        14.3221 
 254   0.0000       0.529949        14.4207 
 255   0.0000       0.532214        14.4823 
 256   0.0000       0.535661        14.5761 
 257   0.0000       0.535926        14.5833 
 258   0.0000       0.540891        14.7184 
 259   0.0000       0.546016        14.8578 
 260   0.0000       0.548021        14.9124 
 261   0.0000       0.548888        14.9360 
 262   0.0000       0.551535        15.0080 
 263   0.0000       0.553824        15.0703 
 264   0.0000       0.556386        15.1400 
 265   0.0000       0.558920        15.2090 
 266   0.0000       0.563954        15.3460 
 267   0.0000       0.566461        15.4142 
 268   0.0000       0.567860        15.4523 
 269   0.0000       0.568110        15.4591 
 270   0.0000       0.570607        15.5270 
 271   0.0000       0.570922        15.5356 
 272   0.0000       0.577001        15.7010 
 273   0.0000       0.578031        15.7290 
 274   0.0000       0.579964        15.7816 
 275   0.0000       0.582697        15.8560 
 276   0.0000       0.583796        15.8859 
 277   0.0000       0.584628        15.9085 
 278   0.0000       0.589410        16.0387 
 279   0.0000       0.592093        16.1117 
 280   0.0000       0.592865        16.1327 
 281   0.0000       0.593105        16.1392 
 282   0.0000       0.598110        16.2754 
 283   0.0000       0.599884        16.3237 
 284   0.0000       0.602334        16.3903 
 285   0.0000       0.602797        16.4029 
 286   0.0000       0.606232        16.4964 
 287   0.0000       0.608197        16.5499 
 288   0.0000       0.609273        16.5792 
 289   0.0000       0.612846        16.6764 
 290   0.0000       0.614011        16.7081 
 291   0.0000       0.616019        16.7627 
 292   0.0000       0.617259        16.7965 
 293   0.0000       0.618341        16.8259 
 294   0.0000       0.620930        16.8964 
 295   0.0000       0.624878        17.0038 
 296   0.0000       0.626582        17.0502 
 297   0.0000       0.628050        17.0901 
 298   0.0000       0.630996        17.1703 
 299   0.0000       0.632888        17.2218 
 300   0.0000       0.637066        17.3354 
 301   0.0000       0.639450        17.4003 
 302   0.0000       0.641507        17.4563 
 303   0.0000       0.644579        17.5399 
 304   0.0000       0.645146        17.5553 
 305   0.0000       0.646568        17.5940 
 306   0.0000       0.651179        17.7195 
 307   0.0000       0.654149        17.8003 
 308   0.0000       0.656126        17.8541 
 309   0.0000       0.657422        17.8894 
 310   0.0000       0.660206        17.9651 
 311   0.0000       0.663128        18.0446 
 312   0.0000       0.664695        18.0873 
 313   0.0000       0.665843        18.1185 
 314   0.0000       0.667766        18.1708 
 315   0.0000       0.669117        18.2076 
 316   0.0000       0.674330        18.3494 
 317   0.0000       0.678480        18.4624 
 318   0.0000       0.679163        18.4810 
 319   0.0000       0.682468        18.5709 
 320   0.0000       0.686368        18.6770 
 321   0.0000       0.688987        18.7483 
 322   0.0000       0.694254        18.8916 
 323   0.0000       0.695377        18.9222 
 324   0.0000       0.697400        18.9772 
 325   0.0000       0.699846        19.0438 
 326   0.0000       0.700419        19.0594 
 327   0.0000       0.703723        19.1493 
 328   0.0000       0.704750        19.1772 
 329   0.0000       0.711324        19.3561 
 330   0.0000       0.713419        19.4131 
 331   0.0000       0.716857        19.5067 
 332   0.0000       0.718852        19.5609 
 333   0.0000       0.720228        19.5984 
 334   0.0000       0.726123        19.7588 
 335   0.0000       0.729518        19.8512 
 336   0.0000       0.731980        19.9182 
 337   0.0000       0.733286        19.9537 
 338   0.0000       0.737392        20.0655 
 339   0.0000       0.739682        20.1278 
 340   0.0000       0.742292        20.1988 
 341   0.0000       0.748591        20.3702 
 342   0.0000       0.750619        20.4254 
 343   0.0000       0.754683        20.5360 
 344   0.0000       0.759029        20.6542 
 345   0.0000       0.760879        20.7046 
 346   0.0000       0.764594        20.8057 
 347   0.0000       0.767492        20.8845 
 348   0.0000       0.769867        20.9491 
 349   0.0000       0.783149        21.3106 
 350   0.0000       0.784445        21.3458 
 351   0.0000       0.788525        21.4569 
 352   0.0000       0.789213        21.4756 
 353   0.0000       0.798168        21.7193 
 354   0.0000       0.800899        21.7936 
 355   0.0000       0.804060        21.8796 
 356   0.0000       0.809528        22.0284 
 357   0.0000       0.812015        22.0961 
 358   0.0000       0.815884        22.2013 
 359   0.0000       0.817854        22.2550 
 360   0.0000       0.822099        22.3704 
 361   0.0000       0.829677        22.5767 
 362   0.0000       0.833959        22.6932 
 363   0.0000       0.837293        22.7839 
 364   0.0000       0.841030        22.8856 
 365   0.0000       0.846618        23.0377 
 366   0.0000       0.851693        23.1757 
 367   0.0000       0.852817        23.2063 
 368   0.0000       0.855783        23.2870 
 369   0.0000       0.859191        23.3798 
 370   0.0000       0.863326        23.4923 
 371   0.0000       0.868072        23.6214 
 372   0.0000       0.869443        23.6588 
 373   0.0000       0.882569        24.0159 
 374   0.0000       0.886141        24.1131 
 375   0.0000       0.889265        24.1981 
 376   0.0000       0.893964        24.3260 
 377   0.0000       0.898086        24.4382 
 378   0.0000       0.905759        24.6470 
 379   0.0000       0.911143        24.7935 
 380   0.0000       0.913715        24.8634 
 381   0.0000       0.921119        25.0649 
 382   0.0000       0.922699        25.1079 
 383   0.0000       0.930373        25.3167 
 384   0.0000       0.934946        25.4412 
 385   0.0000       0.944429        25.6992 
 386   0.0000       0.950356        25.8605 
 387   0.0000       0.959073        26.0977 
 388   0.0000       0.965291        26.2669 
 389   0.0000       0.966682        26.3048 
 390   0.0000       0.970871        26.4187 
 391   0.0000       0.977352        26.5951 
 392   0.0000       0.980038        26.6682 
 393   0.0000       0.986703        26.8495 
 394   0.0000       1.002885        27.2899 
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 848   0.0000       3.113502        84.7227 
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 1069   0.0000       4.094100       111.4061 
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 1076   0.0000       4.153392       113.0196 
 1077   0.0000       4.154856       113.0594 
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 1080   0.0000       4.168276       113.4246 
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 1126   0.0000       4.369587       118.9025 
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 1132   0.0000       4.406408       119.9045 
 1133   0.0000       4.413092       120.0863 
 1134   0.0000       4.417594       120.2089 
 1135   0.0000       4.424883       120.4072 
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 1137   0.0000       4.433756       120.6486 
 1138   0.0000       4.447582       121.0249 
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 1140   0.0000       4.478813       121.8747 
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 1150   0.0000       4.530465       123.2802 
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 1195   0.0000       4.842571       131.7730 
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 1197   0.0000       4.863797       132.3506 
 1198   0.0000       4.869667       132.5104 
 1199   0.0000       4.871010       132.5469 
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 1206   0.0000       4.995313       135.9294 
 1207   0.0000       4.998246       136.0092 
 1208   0.0000       5.006694       136.2391 
 1209   0.0000       5.014888       136.4620 
 1210   0.0000       5.022215       136.6614 
 1211   0.0000       5.024386       136.7205 
 1212   0.0000       5.038343       137.1003 
 1213   0.0000       5.044208       137.2599 
 1214   0.0000       5.071748       138.0093 
 1215   0.0000       5.083731       138.3354 
 1216   0.0000       5.097321       138.7051 
 1217   0.0000       5.104512       138.9008 
 1218   0.0000       5.118394       139.2786 
 1219   0.0000       5.143856       139.9714 
 1220   0.0000       5.149609       140.1280 
 1221   0.0000       5.157312       140.3376 
 1222   0.0000       5.177609       140.8899 
 1223   0.0000       5.189380       141.2102 
 1224   0.0000       5.189589       141.2159 
 1225   0.0000       5.193852       141.3319 
 1226   0.0000       5.211345       141.8079 
 1227   0.0000       5.225157       142.1837 
 1228   0.0000       5.226812       142.2288 
 1229   0.0000       5.233718       142.4167 
 1230   0.0000       5.239197       142.5658 
 1231   0.0000       5.252741       142.9344 
 1232   0.0000       5.264915       143.2656 
 1233   0.0000       5.269793       143.3984 
 1234   0.0000       5.273903       143.5102 
 1235   0.0000       5.276226       143.5734 
 1236   0.0000       5.279132       143.6525 
 1237   0.0000       5.293655       144.0477 
 1238   0.0000       5.297832       144.1613 
 1239   0.0000       5.305117       144.3596 
 1240   0.0000       5.318084       144.7124 
 1241   0.0000       5.323557       144.8613 
 1242   0.0000       5.329995       145.0365 
 1243   0.0000       5.344326       145.4265 
 1244   0.0000       5.361266       145.8875 
 1245   0.0000       5.367586       146.0594 
 1246   0.0000       5.372748       146.1999 
 1247   0.0000       5.385949       146.5591 
 1248   0.0000       5.390051       146.6707 
 1249   0.0000       5.395296       146.8135 
 1250   0.0000       5.409770       147.2073 
 1251   0.0000       5.411364       147.2507 
 1252   0.0000       5.422262       147.5473 
 1253   0.0000       5.434136       147.8704 
 1254   0.0000       5.435912       147.9187 
 1255   0.0000       5.443246       148.1183 
 1256   0.0000       5.451114       148.3324 
 1257   0.0000       5.464744       148.7033 
 1258   0.0000       5.467367       148.7746 
 1259   0.0000       5.512824       150.0116 
 1260   0.0000      23.247380       632.5934 
 1261   0.0000      23.267537       633.1419 
 1262   0.0000      23.307612       634.2324 
 1263   0.0000      23.342090       635.1706 
 1264   0.0000      23.375585       636.0820 
 1265   0.0000      23.421567       637.3332 
 1266   0.0000      23.515153       639.8799 
 1267   0.0000      23.518047       639.9586 
 1268   0.0000      23.548069       640.7755 
 1269   0.0000      23.551370       640.8654 
 1270   0.0000      23.551968       640.8816 
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 1272   0.0000      23.597414       642.1183 
 1273   0.0000      23.607858       642.4025 
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 1276   0.0000      23.667052       644.0132 
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 1279   0.0000      23.688780       644.6045 
 1280   0.0000      23.696333       644.8100 
 1281   0.0000      23.713998       645.2907 
 1282   0.0000      23.717919       645.3974 
 1283   0.0000      23.728663       645.6897 
 1284   0.0000      23.748182       646.2209 
 1285   0.0000      23.758535       646.5026 
 1286   0.0000      23.776545       646.9927 
 1287   0.0000      23.781320       647.1226 
 1288   0.0000      23.798776       647.5976 
 1289   0.0000      23.834928       648.5814 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.233074
   1 C :   -0.092707
   2 C :   -0.124982
   3 C :   -0.183502
   4 C :   -0.166591
   5 H :    0.075949
   6 H :    0.098129
   7 H :    0.056749
   8 H :    0.075451
   9 H :    0.085501
  10 H :    0.068933
  11 H :    0.092553
  12 H :    0.070664
  13 H :    0.098432
  14 H :    0.089943
  15 C :   -0.129547
  16 C :   -0.194164
  17 C :   -0.129737
  18 C :   -0.134505
  19 C :   -0.211834
  20 H :    0.084031
  21 H :    0.091722
  22 H :    0.082896
  23 H :    0.084891
  24 H :    0.073803
  25 H :    0.082432
  26 H :    0.076619
  27 H :    0.088436
  28 H :    0.065956
  29 H :    0.065783
  30 C :   -0.204480
  31 C :   -0.138271
  32 C :   -0.174809
  33 C :   -0.113304
  34 C :   -0.196781
  35 H :    0.078686
  36 H :    0.095159
  37 H :    0.086869
  38 H :    0.087203
  39 H :    0.073114
  40 H :    0.080270
  41 H :    0.077439
  42 H :    0.073879
  43 H :    0.082399
  44 H :    0.093535
  45 C :   -0.154886
  46 C :   -0.144132
  47 C :   -0.163637
  48 C :   -0.108832
  49 C :   -0.171001
  50 H :    0.076703
  51 H :    0.084587
  52 H :    0.015943
  53 H :    0.082759
  54 H :    0.069114
  55 H :    0.085769
  56 H :    0.077327
  57 H :    0.078660
  58 H :    0.068250
  59 H :    0.096615
  60 C :   -0.140032
  61 C :   -0.140093
  62 C :   -0.147022
  63 C :   -0.188681
  64 C :   -0.138982
  65 H :    0.037852
  66 H :    0.078657
  67 H :    0.075351
  68 H :    0.073719
  69 H :    0.082409
  70 H :    0.079812
  71 H :    0.081846
  72 H :    0.082914
  73 H :    0.082872
  74 H :    0.079383
  75 C :   -0.223705
  76 C :   -0.115317
  77 C :   -0.191914
  78 C :   -0.148215
  79 C :   -0.145178
  80 H :    0.102532
  81 H :    0.087484
  82 H :    0.092245
  83 H :    0.083835
  84 H :    0.075298
  85 H :    0.062911
  86 H :    0.082393
  87 H :    0.056640
  88 H :    0.093454
  89 H :    0.085154
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.233963
   1 C :   -0.234672
   2 C :   -0.237451
   3 C :   -0.244414
   4 C :   -0.259332
   5 H :    0.117376
   6 H :    0.113481
   7 H :    0.118363
   8 H :    0.118604
   9 H :    0.123815
  10 H :    0.119717
  11 H :    0.112458
  12 H :    0.126216
  13 H :    0.125157
  14 H :    0.124080
  15 C :   -0.240039
  16 C :   -0.238060
  17 C :   -0.252565
  18 C :   -0.231978
  19 C :   -0.257950
  20 H :    0.133508
  21 H :    0.119122
  22 H :    0.115083
  23 H :    0.122183
  24 H :    0.122485
  25 H :    0.126089
  26 H :    0.122261
  27 H :    0.112018
  28 H :    0.125330
  29 H :    0.122698
  30 C :   -0.240333
  31 C :   -0.224395
  32 C :   -0.259896
  33 C :   -0.268917
  34 C :   -0.233689
  35 H :    0.116666
  36 H :    0.115971
  37 H :    0.123446
  38 H :    0.124313
  39 H :    0.123871
  40 H :    0.122754
  41 H :    0.128609
  42 H :    0.127250
  43 H :    0.123147
  44 H :    0.119989
  45 C :   -0.235632
  46 C :   -0.218051
  47 C :   -0.238023
  48 C :   -0.240842
  49 C :   -0.240218
  50 H :    0.121390
  51 H :    0.113967
  52 H :    0.112456
  53 H :    0.111880
  54 H :    0.116331
  55 H :    0.117990
  56 H :    0.119054
  57 H :    0.130962
  58 H :    0.123956
  59 H :    0.113770
  60 C :   -0.255852
  61 C :   -0.239173
  62 C :   -0.216432
  63 C :   -0.237451
  64 C :   -0.240275
  65 H :    0.128985
  66 H :    0.123465
  67 H :    0.119306
  68 H :    0.121769
  69 H :    0.115554
  70 H :    0.113895
  71 H :    0.109489
  72 H :    0.121596
  73 H :    0.107392
  74 H :    0.127004
  75 C :   -0.234444
  76 C :   -0.225911
  77 C :   -0.256927
  78 C :   -0.242080
  79 C :   -0.211451
  80 H :    0.121256
  81 H :    0.116936
  82 H :    0.120801
  83 H :    0.119049
  84 H :    0.122726
  85 H :    0.117633
  86 H :    0.118225
  87 H :    0.119871
  88 H :    0.103553
  89 H :    0.114097

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.783672  s :     2.783672
      pz      :     1.007989  p :     3.021331
      px      :     1.015436
      py      :     0.997906
      dz2     :     0.082319  d :     0.390154
      dxz     :     0.076838
      dyz     :     0.071073
      dx2y2   :     0.058140
      dxy     :     0.101784
      f0      :     0.005508  f :     0.038806
      f+1     :     0.004620
      f-1     :     0.006889
      f+2     :     0.004518
      f-2     :     0.005298
      f+3     :     0.005835
      f-3     :     0.006138
  1 C s       :     2.767963  s :     2.767963
      pz      :     1.002171  p :     3.040226
      px      :     1.028491
      py      :     1.009564
      dz2     :     0.070113  d :     0.385959
      dxz     :     0.060570
      dyz     :     0.103118
      dx2y2   :     0.074248
      dxy     :     0.077910
      f0      :     0.006682  f :     0.040524
      f+1     :     0.004612
      f-1     :     0.006127
      f+2     :     0.005877
      f-2     :     0.005473
      f+3     :     0.006444
      f-3     :     0.005309
  2 C s       :     2.763079  s :     2.763079
      pz      :     1.005281  p :     3.025065
      px      :     1.011752
      py      :     1.008032
      dz2     :     0.099435  d :     0.407550
      dxz     :     0.045107
      dyz     :     0.069142
      dx2y2   :     0.089771
      dxy     :     0.104095
      f0      :     0.005589  f :     0.041756
      f+1     :     0.003438
      f-1     :     0.003984
      f+2     :     0.007971
      f-2     :     0.006678
      f+3     :     0.007245
      f-3     :     0.006852
  3 C s       :     2.762252  s :     2.762252
      pz      :     1.010387  p :     3.035638
      px      :     1.013114
      py      :     1.012136
      dz2     :     0.067550  d :     0.404206
      dxz     :     0.100321
      dyz     :     0.081397
      dx2y2   :     0.090609
      dxy     :     0.064329
      f0      :     0.006368  f :     0.042318
      f+1     :     0.006234
      f-1     :     0.005188
      f+2     :     0.007010
      f-2     :     0.005649
      f+3     :     0.006234
      f-3     :     0.005634
  4 C s       :     2.771188  s :     2.771188
      pz      :     1.008510  p :     3.029767
      px      :     1.007015
      py      :     1.014242
      dz2     :     0.109251  d :     0.416628
      dxz     :     0.035266
      dyz     :     0.088598
      dx2y2   :     0.106764
      dxy     :     0.076749
      f0      :     0.005155  f :     0.041749
      f+1     :     0.004395
      f-1     :     0.006733
      f+2     :     0.004902
      f-2     :     0.007363
      f+3     :     0.006167
      f-3     :     0.007034
  5 H s       :     0.826129  s :     0.826129
      pz      :     0.013270  p :     0.056495
      px      :     0.020281
      py      :     0.022944
  6 H s       :     0.826785  s :     0.826785
      pz      :     0.025215  p :     0.059735
      px      :     0.019150
      py      :     0.015370
  7 H s       :     0.812671  s :     0.812671
      pz      :     0.020957  p :     0.068967
      px      :     0.031632
      py      :     0.016378
  8 H s       :     0.821916  s :     0.821916
      pz      :     0.022067  p :     0.059480
      px      :     0.016244
      py      :     0.021169
  9 H s       :     0.814561  s :     0.814561
      pz      :     0.016558  p :     0.061624
      px      :     0.027697
      py      :     0.017368
 10 H s       :     0.821517  s :     0.821517
      pz      :     0.033894  p :     0.058766
      px      :     0.012419
      py      :     0.012453
 11 H s       :     0.822655  s :     0.822655
      pz      :     0.016904  p :     0.064888
      px      :     0.016330
      py      :     0.031654
 12 H s       :     0.817610  s :     0.817610
      pz      :     0.022161  p :     0.056174
      px      :     0.022437
      py      :     0.011576
 13 H s       :     0.821489  s :     0.821489
      pz      :     0.029753  p :     0.053354
      px      :     0.011919
      py      :     0.011682
 14 H s       :     0.818288  s :     0.818288
      pz      :     0.012820  p :     0.057632
      px      :     0.031949
      py      :     0.012862
 15 C s       :     2.787757  s :     2.787757
      pz      :     0.995413  p :     3.022017
      px      :     1.012240
      py      :     1.014364
      dz2     :     0.083054  d :     0.391109
      dxz     :     0.091897
      dyz     :     0.042480
      dx2y2   :     0.099985
      dxy     :     0.073694
      f0      :     0.003788  f :     0.039156
      f+1     :     0.005537
      f-1     :     0.005861
      f+2     :     0.005793
      f-2     :     0.006146
      f+3     :     0.004338
      f-3     :     0.007694
 16 C s       :     2.784725  s :     2.784725
      pz      :     1.006582  p :     3.021000
      px      :     0.994645
      py      :     1.019772
      dz2     :     0.065548  d :     0.392091
      dxz     :     0.101025
      dyz     :     0.080487
      dx2y2   :     0.053124
      dxy     :     0.091906
      f0      :     0.006370  f :     0.040245
      f+1     :     0.007539
      f-1     :     0.004130
      f+2     :     0.006193
      f-2     :     0.005428
      f+3     :     0.004414
      f-3     :     0.006169
 17 C s       :     2.760584  s :     2.760584
      pz      :     1.013801  p :     3.024396
      px      :     1.009376
      py      :     1.001218
      dz2     :     0.096514  d :     0.423758
      dxz     :     0.081631
      dyz     :     0.049082
      dx2y2   :     0.109768
      dxy     :     0.086764
      f0      :     0.003687  f :     0.043827
      f+1     :     0.006436
      f-1     :     0.006875
      f+2     :     0.006126
      f-2     :     0.006408
      f+3     :     0.006673
      f-3     :     0.007622
 18 C s       :     2.756428  s :     2.756428
      pz      :     1.010848  p :     3.035055
      px      :     1.004126
      py      :     1.020082
      dz2     :     0.067880  d :     0.397923
      dxz     :     0.101826
      dyz     :     0.070705
      dx2y2   :     0.071767
      dxy     :     0.085744
      f0      :     0.006155  f :     0.042572
      f+1     :     0.007364
      f-1     :     0.004455
      f+2     :     0.005583
      f-2     :     0.007282
      f+3     :     0.006585
      f-3     :     0.005147
 19 C s       :     2.783621  s :     2.783621
      pz      :     1.005100  p :     3.022817
      px      :     1.008631
      py      :     1.009085
      dz2     :     0.085953  d :     0.410106
      dxz     :     0.092676
      dyz     :     0.057564
      dx2y2   :     0.071469
      dxy     :     0.102444
      f0      :     0.004784  f :     0.041407
      f+1     :     0.007178
      f-1     :     0.005147
      f+2     :     0.006188
      f-2     :     0.005152
      f+3     :     0.008290
      f-3     :     0.004668
 20 H s       :     0.816169  s :     0.816169
      pz      :     0.025795  p :     0.050324
      px      :     0.011463
      py      :     0.013066
 21 H s       :     0.821247  s :     0.821247
      pz      :     0.012725  p :     0.059631
      px      :     0.012661
      py      :     0.034244
 22 H s       :     0.825189  s :     0.825189
      pz      :     0.022927  p :     0.059728
      px      :     0.015877
      py      :     0.020924
 23 H s       :     0.825614  s :     0.825614
      pz      :     0.014034  p :     0.052203
      px      :     0.022279
      py      :     0.015890
 24 H s       :     0.810801  s :     0.810801
      pz      :     0.032007  p :     0.066715
      px      :     0.015470
      py      :     0.019238
 25 H s       :     0.821133  s :     0.821133
      pz      :     0.011714  p :     0.052778
      px      :     0.011448
      py      :     0.029617
 26 H s       :     0.815502  s :     0.815502
      pz      :     0.023236  p :     0.062236
      px      :     0.020654
      py      :     0.018346
 27 H s       :     0.820646  s :     0.820646
      pz      :     0.018383  p :     0.067336
      px      :     0.018639
      py      :     0.030313
 28 H s       :     0.822938  s :     0.822938
      pz      :     0.011242  p :     0.051732
      px      :     0.015424
      py      :     0.025065
 29 H s       :     0.824888  s :     0.824888
      pz      :     0.026447  p :     0.052414
      px      :     0.013325
      py      :     0.012642
 30 C s       :     2.794552  s :     2.794552
      pz      :     1.010583  p :     3.034915
      px      :     1.002776
      py      :     1.021557
      dz2     :     0.084424  d :     0.374161
      dxz     :     0.064036
      dyz     :     0.087356
      dx2y2   :     0.048523
      dxy     :     0.089821
      f0      :     0.005862  f :     0.036704
      f+1     :     0.007910
      f-1     :     0.004432
      f+2     :     0.005604
      f-2     :     0.003445
      f+3     :     0.004610
      f-3     :     0.004842
 31 C s       :     2.793660  s :     2.793660
      pz      :     1.011485  p :     3.029766
      px      :     1.001379
      py      :     1.016901
      dz2     :     0.080763  d :     0.363992
      dxz     :     0.080564
      dyz     :     0.065482
      dx2y2   :     0.072614
      dxy     :     0.064569
      f0      :     0.006024  f :     0.036977
      f+1     :     0.006099
      f-1     :     0.005347
      f+2     :     0.004922
      f-2     :     0.004653
      f+3     :     0.004212
      f-3     :     0.005720
 32 C s       :     2.774155  s :     2.774155
      pz      :     1.006551  p :     3.017649
      px      :     0.988566
      py      :     1.022532
      dz2     :     0.103880  d :     0.424334
      dxz     :     0.076313
      dyz     :     0.048362
      dx2y2   :     0.100226
      dxy     :     0.095552
      f0      :     0.004286  f :     0.043758
      f+1     :     0.005185
      f-1     :     0.005936
      f+2     :     0.008845
      f-2     :     0.006029
      f+3     :     0.006776
      f-3     :     0.006701
 33 C s       :     2.762530  s :     2.762530
      pz      :     1.010019  p :     3.027507
      px      :     0.998584
      py      :     1.018904
      dz2     :     0.078707  d :     0.432522
      dxz     :     0.088497
      dyz     :     0.107367
      dx2y2   :     0.092787
      dxy     :     0.065164
      f0      :     0.008374  f :     0.046357
      f+1     :     0.005184
      f-1     :     0.006386
      f+2     :     0.007917
      f-2     :     0.006610
      f+3     :     0.004339
      f-3     :     0.007546
 34 C s       :     2.797990  s :     2.797990
      pz      :     1.005197  p :     3.021225
      px      :     1.002028
      py      :     1.014000
      dz2     :     0.092395  d :     0.377405
      dxz     :     0.085962
      dyz     :     0.042849
      dx2y2   :     0.089705
      dxy     :     0.066494
      f0      :     0.004108  f :     0.037069
      f+1     :     0.006320
      f-1     :     0.005085
      f+2     :     0.003560
      f-2     :     0.007521
      f+3     :     0.005791
      f-3     :     0.004684
 35 H s       :     0.824517  s :     0.824517
      pz      :     0.012354  p :     0.058817
      px      :     0.024794
      py      :     0.021668
 36 H s       :     0.825446  s :     0.825446
      pz      :     0.023938  p :     0.058583
      px      :     0.012936
      py      :     0.021710
 37 H s       :     0.816397  s :     0.816397
      pz      :     0.012180  p :     0.060157
      px      :     0.014180
      py      :     0.033797
 38 H s       :     0.816695  s :     0.816695
      pz      :     0.022126  p :     0.058992
      px      :     0.016053
      py      :     0.020813
 39 H s       :     0.820491  s :     0.820491
      pz      :     0.013948  p :     0.055637
      px      :     0.015798
      py      :     0.025891
 40 H s       :     0.821113  s :     0.821113
      pz      :     0.030648  p :     0.056133
      px      :     0.013145
      py      :     0.012341
 41 H s       :     0.813243  s :     0.813243
      pz      :     0.015028  p :     0.058147
      px      :     0.026985
      py      :     0.016135
 42 H s       :     0.816349  s :     0.816349
      pz      :     0.019536  p :     0.056401
      px      :     0.011970
      py      :     0.024895
 43 H s       :     0.824715  s :     0.824715
      pz      :     0.027149  p :     0.052138
      px      :     0.012558
      py      :     0.012432
 44 H s       :     0.824275  s :     0.824275
      pz      :     0.011432  p :     0.055736
      px      :     0.012263
      py      :     0.032042
 45 C s       :     2.762698  s :     2.762698
      pz      :     1.024398  p :     3.031188
      px      :     1.006657
      py      :     1.000133
      dz2     :     0.046379  d :     0.400670
      dxz     :     0.092595
      dyz     :     0.071791
      dx2y2   :     0.095335
      dxy     :     0.094570
      f0      :     0.003177  f :     0.041076
      f+1     :     0.006247
      f-1     :     0.005432
      f+2     :     0.004799
      f-2     :     0.004607
      f+3     :     0.009770
      f-3     :     0.007044
 46 C s       :     2.772215  s :     2.772215
      pz      :     1.048038  p :     3.040906
      px      :     0.989217
      py      :     1.003650
      dz2     :     0.068308  d :     0.368043
      dxz     :     0.069005
      dyz     :     0.052155
      dx2y2   :     0.083776
      dxy     :     0.094800
      f0      :     0.004533  f :     0.036887
      f+1     :     0.003902
      f-1     :     0.003433
      f+2     :     0.005180
      f-2     :     0.004977
      f+3     :     0.008178
      f-3     :     0.006684
 47 C s       :     2.770278  s :     2.770278
      pz      :     1.030924  p :     3.033125
      px      :     0.990149
      py      :     1.012052
      dz2     :     0.042575  d :     0.395247
      dxz     :     0.052868
      dyz     :     0.109080
      dx2y2   :     0.102643
      dxy     :     0.088081
      f0      :     0.003864  f :     0.039372
      f+1     :     0.003482
      f-1     :     0.004379
      f+2     :     0.005776
      f-2     :     0.005054
      f+3     :     0.007114
      f-3     :     0.009702
 48 C s       :     2.772817  s :     2.772817
      pz      :     1.010244  p :     3.015025
      px      :     0.993891
      py      :     1.010890
      dz2     :     0.056440  d :     0.410383
      dxz     :     0.089887
      dyz     :     0.074788
      dx2y2   :     0.097880
      dxy     :     0.091389
      f0      :     0.004161  f :     0.042617
      f+1     :     0.004043
      f-1     :     0.006979
      f+2     :     0.004598
      f-2     :     0.005317
      f+3     :     0.006964
      f-3     :     0.010554
 49 C s       :     2.765029  s :     2.765029
      pz      :     1.028370  p :     3.030615
      px      :     1.007907
      py      :     0.994338
      dz2     :     0.067546  d :     0.402565
      dxz     :     0.080109
      dyz     :     0.064542
      dx2y2   :     0.099611
      dxy     :     0.090757
      f0      :     0.003480  f :     0.042007
      f+1     :     0.005208
      f-1     :     0.002671
      f+2     :     0.008046
      f-2     :     0.006819
      f+3     :     0.007172
      f-3     :     0.008612
 50 H s       :     0.817094  s :     0.817094
      pz      :     0.028198  p :     0.061516
      px      :     0.019458
      py      :     0.013861
 51 H s       :     0.821595  s :     0.821595
      pz      :     0.023965  p :     0.064438
      px      :     0.017941
      py      :     0.022532
 52 H s       :     0.817340  s :     0.817340
      pz      :     0.035416  p :     0.070203
      px      :     0.018454
      py      :     0.016334
 53 H s       :     0.823830  s :     0.823830
      pz      :     0.019606  p :     0.064290
      px      :     0.024914
      py      :     0.019770
 54 H s       :     0.821000  s :     0.821000
      pz      :     0.030045  p :     0.062669
      px      :     0.014257
      py      :     0.018367
 55 H s       :     0.821167  s :     0.821167
      pz      :     0.024010  p :     0.060843
      px      :     0.012830
      py      :     0.024003
 56 H s       :     0.816820  s :     0.816820
      pz      :     0.031332  p :     0.064126
      px      :     0.016394
      py      :     0.016401
 57 H s       :     0.821703  s :     0.821703
      pz      :     0.018026  p :     0.047335
      px      :     0.019890
      py      :     0.009419
 58 H s       :     0.818072  s :     0.818072
      pz      :     0.019377  p :     0.057973
      px      :     0.013387
      py      :     0.025209
 59 H s       :     0.821367  s :     0.821367
      pz      :     0.032403  p :     0.064863
      px      :     0.016076
      py      :     0.016383
 60 C s       :     2.769002  s :     2.769002
      pz      :     1.000759  p :     3.020537
      px      :     1.019342
      py      :     1.000437
      dz2     :     0.061707  d :     0.422130
      dxz     :     0.062904
      dyz     :     0.088881
      dx2y2   :     0.106487
      dxy     :     0.102151
      f0      :     0.005745  f :     0.044182
      f+1     :     0.003739
      f-1     :     0.002937
      f+2     :     0.006933
      f-2     :     0.006404
      f+3     :     0.008336
      f-3     :     0.010088
 61 C s       :     2.769344  s :     2.769344
      pz      :     1.012513  p :     3.027815
      px      :     1.014868
      py      :     1.000434
      dz2     :     0.046722  d :     0.399308
      dxz     :     0.095351
      dyz     :     0.077739
      dx2y2   :     0.094948
      dxy     :     0.084548
      f0      :     0.003127  f :     0.042706
      f+1     :     0.006460
      f-1     :     0.006709
      f+2     :     0.005257
      f-2     :     0.003593
      f+3     :     0.009390
      f-3     :     0.008169
 62 C s       :     2.781972  s :     2.781972
      pz      :     1.025564  p :     3.026440
      px      :     0.996532
      py      :     1.004344
      dz2     :     0.056515  d :     0.370110
      dxz     :     0.079626
      dyz     :     0.061532
      dx2y2   :     0.083549
      dxy     :     0.088889
      f0      :     0.004191  f :     0.037910
      f+1     :     0.003758
      f-1     :     0.004182
      f+2     :     0.005043
      f-2     :     0.005591
      f+3     :     0.008883
      f-3     :     0.006261
 63 C s       :     2.771892  s :     2.771892
      pz      :     1.042360  p :     3.031793
      px      :     0.998526
      py      :     0.990907
      dz2     :     0.082858  d :     0.394905
      dxz     :     0.067130
      dyz     :     0.053544
      dx2y2   :     0.110035
      dxy     :     0.081338
      f0      :     0.004660  f :     0.038861
      f+1     :     0.005633
      f-1     :     0.003104
      f+2     :     0.006154
      f-2     :     0.004519
      f+3     :     0.006278
      f-3     :     0.008514
 64 C s       :     2.751826  s :     2.751826
      pz      :     1.023175  p :     3.036151
      px      :     1.006133
      py      :     1.006844
      dz2     :     0.064027  d :     0.409629
      dxz     :     0.066559
      dyz     :     0.081299
      dx2y2   :     0.099862
      dxy     :     0.097881
      f0      :     0.003735  f :     0.042669
      f+1     :     0.003307
      f-1     :     0.007388
      f+2     :     0.004495
      f-2     :     0.006106
      f+3     :     0.006996
      f-3     :     0.010642
 65 H s       :     0.819094  s :     0.819094
      pz      :     0.028933  p :     0.051921
      px      :     0.010605
      py      :     0.012383
 66 H s       :     0.819873  s :     0.819873
      pz      :     0.019584  p :     0.056662
      px      :     0.013287
      py      :     0.023791
 67 H s       :     0.816999  s :     0.816999
      pz      :     0.027035  p :     0.063694
      px      :     0.015230
      py      :     0.021430
 68 H s       :     0.819810  s :     0.819810
      pz      :     0.026643  p :     0.058421
      px      :     0.019054
      py      :     0.012725
 69 H s       :     0.822817  s :     0.822817
      pz      :     0.032060  p :     0.061629
      px      :     0.015996
      py      :     0.013573
 70 H s       :     0.823761  s :     0.823761
      pz      :     0.022656  p :     0.062344
      px      :     0.019401
      py      :     0.020286
 71 H s       :     0.821499  s :     0.821499
      pz      :     0.034572  p :     0.069011
      px      :     0.016733
      py      :     0.017706
 72 H s       :     0.823174  s :     0.823174
      pz      :     0.015443  p :     0.055231
      px      :     0.011096
      py      :     0.028692
 73 H s       :     0.820499  s :     0.820499
      pz      :     0.021818  p :     0.072110
      px      :     0.032292
      py      :     0.018000
 74 H s       :     0.815319  s :     0.815319
      pz      :     0.027797  p :     0.057678
      px      :     0.014240
      py      :     0.015640
 75 C s       :     2.802730  s :     2.802730
      pz      :     0.999097  p :     3.041080
      px      :     1.047841
      py      :     0.994142
      dz2     :     0.093078  d :     0.357247
      dxz     :     0.051243
      dyz     :     0.089465
      dx2y2   :     0.063841
      dxy     :     0.059619
      f0      :     0.004675  f :     0.033387
      f+1     :     0.005681
      f-1     :     0.006529
      f+2     :     0.006058
      f-2     :     0.004876
      f+3     :     0.003323
      f-3     :     0.002244
 76 C s       :     2.799577  s :     2.799577
      pz      :     0.999541  p :     3.032092
      px      :     1.028724
      py      :     1.003826
      dz2     :     0.062123  d :     0.359071
      dxz     :     0.086248
      dyz     :     0.080305
      dx2y2   :     0.070964
      dxy     :     0.059431
      f0      :     0.007788  f :     0.035171
      f+1     :     0.002478
      f-1     :     0.006088
      f+2     :     0.004977
      f-2     :     0.003638
      f+3     :     0.005420
      f-3     :     0.004782
 77 C s       :     2.798108  s :     2.798108
      pz      :     1.014054  p :     3.023870
      px      :     1.015042
      py      :     0.994774
      dz2     :     0.081488  d :     0.396410
      dxz     :     0.099137
      dyz     :     0.087802
      dx2y2   :     0.054760
      dxy     :     0.073223
      f0      :     0.007965  f :     0.038539
      f+1     :     0.004475
      f-1     :     0.007546
      f+2     :     0.005573
      f-2     :     0.004343
      f+3     :     0.003654
      f-3     :     0.004982
 78 C s       :     2.789735  s :     2.789735
      pz      :     1.014154  p :     3.038697
      px      :     1.032058
      py      :     0.992486
      dz2     :     0.100519  d :     0.376228
      dxz     :     0.056553
      dyz     :     0.093159
      dx2y2   :     0.060392
      dxy     :     0.065604
      f0      :     0.006127  f :     0.037421
      f+1     :     0.007921
      f-1     :     0.008280
      f+2     :     0.003745
      f-2     :     0.004771
      f+3     :     0.004192
      f-3     :     0.002386
 79 C s       :     2.784910  s :     2.784910
      pz      :     1.009121  p :     3.042425
      px      :     1.047188
      py      :     0.986116
      dz2     :     0.050592  d :     0.350125
      dxz     :     0.081925
      dyz     :     0.091390
      dx2y2   :     0.069442
      dxy     :     0.056776
      f0      :     0.005137  f :     0.033991
      f+1     :     0.002345
      f-1     :     0.008167
      f+2     :     0.004689
      f-2     :     0.004427
      f+3     :     0.003842
      f-3     :     0.005383
 80 H s       :     0.822363  s :     0.822363
      pz      :     0.011290  p :     0.056382
      px      :     0.016831
      py      :     0.028261
 81 H s       :     0.822500  s :     0.822500
      pz      :     0.012798  p :     0.060564
      px      :     0.032928
      py      :     0.014838
 82 H s       :     0.819043  s :     0.819043
      pz      :     0.017961  p :     0.060156
      px      :     0.028969
      py      :     0.013227
 83 H s       :     0.820179  s :     0.820179
      pz      :     0.017256  p :     0.060771
      px      :     0.027169
      py      :     0.016346
 84 H s       :     0.825482  s :     0.825482
      pz      :     0.012371  p :     0.051792
      px      :     0.022704
      py      :     0.016717
 85 H s       :     0.827215  s :     0.827215
      pz      :     0.019668  p :     0.055152
      px      :     0.023501
      py      :     0.011983
 86 H s       :     0.825853  s :     0.825853
      pz      :     0.012360  p :     0.055922
      px      :     0.017771
      py      :     0.025792
 87 H s       :     0.817261  s :     0.817261
      pz      :     0.014058  p :     0.062868
      px      :     0.034346
      py      :     0.014464
 88 H s       :     0.823565  s :     0.823565
      pz      :     0.028324  p :     0.072883
      px      :     0.024574
      py      :     0.019985
 89 H s       :     0.821085  s :     0.821085
      pz      :     0.018612  p :     0.064818
      px      :     0.031070
      py      :     0.015136


                      *****************************
                      * 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      6.2331     6.0000    -0.2331     3.9105     3.9105    -0.0000
  1 C      6.0927     6.0000    -0.0927     3.8915     3.8915    -0.0000
  2 C      6.1250     6.0000    -0.1250     3.9171     3.9171    -0.0000
  3 C      6.1835     6.0000    -0.1835     3.9029     3.9029     0.0000
  4 C      6.1666     6.0000    -0.1666     3.8549     3.8549     0.0000
  5 H      0.9241     1.0000     0.0759     0.9702     0.9702    -0.0000
  6 H      0.9019     1.0000     0.0981     0.9692     0.9692     0.0000
  7 H      0.9433     1.0000     0.0567     1.0081     1.0081    -0.0000
  8 H      0.9245     1.0000     0.0755     0.9830     0.9830    -0.0000
  9 H      0.9145     1.0000     0.0855     0.9741     0.9741    -0.0000
 10 H      0.9311     1.0000     0.0689     0.9840     0.9840     0.0000
 11 H      0.9074     1.0000     0.0926     0.9793     0.9793     0.0000
 12 H      0.9293     1.0000     0.0707     0.9724     0.9724     0.0000
 13 H      0.9016     1.0000     0.0984     0.9680     0.9680     0.0000
 14 H      0.9101     1.0000     0.0899     0.9666     0.9666     0.0000
 15 C      6.1295     6.0000    -0.1295     3.8596     3.8596     0.0000
 16 C      6.1942     6.0000    -0.1942     3.9108     3.9108     0.0000
 17 C      6.1297     6.0000    -0.1297     3.8718     3.8718     0.0000
 18 C      6.1345     6.0000    -0.1345     3.9288     3.9288     0.0000
 19 C      6.2118     6.0000    -0.2118     3.8740     3.8740    -0.0000
 20 H      0.9160     1.0000     0.0840     0.9767     0.9767     0.0000
 21 H      0.9083     1.0000     0.0917     0.9741     0.9741     0.0000
 22 H      0.9171     1.0000     0.0829     0.9747     0.9747    -0.0000
 23 H      0.9151     1.0000     0.0849     0.9732     0.9732     0.0000
 24 H      0.9262     1.0000     0.0738     0.9792     0.9792     0.0000
 25 H      0.9176     1.0000     0.0824     0.9744     0.9744     0.0000
 26 H      0.9234     1.0000     0.0766     0.9772     0.9772    -0.0000
 27 H      0.9116     1.0000     0.0884     0.9792     0.9792     0.0000
 28 H      0.9340     1.0000     0.0660     0.9798     0.9798    -0.0000
 29 H      0.9342     1.0000     0.0658     0.9795     0.9795     0.0000
 30 C      6.2045     6.0000    -0.2045     3.8733     3.8733     0.0000
 31 C      6.1383     6.0000    -0.1383     3.9086     3.9086    -0.0000
 32 C      6.1748     6.0000    -0.1748     3.8866     3.8866     0.0000
 33 C      6.1133     6.0000    -0.1133     3.8782     3.8782     0.0000
 34 C      6.1968     6.0000    -0.1968     3.8917     3.8917     0.0000
 35 H      0.9213     1.0000     0.0787     0.9776     0.9776     0.0000
 36 H      0.9048     1.0000     0.0952     0.9719     0.9719    -0.0000
 37 H      0.9131     1.0000     0.0869     0.9818     0.9818     0.0000
 38 H      0.9128     1.0000     0.0872     0.9783     0.9783    -0.0000
 39 H      0.9269     1.0000     0.0731     0.9746     0.9746     0.0000
 40 H      0.9197     1.0000     0.0803     0.9764     0.9764     0.0000
 41 H      0.9226     1.0000     0.0774     0.9789     0.9789     0.0000
 42 H      0.9261     1.0000     0.0739     0.9773     0.9773     0.0000
 43 H      0.9176     1.0000     0.0824     0.9755     0.9755     0.0000
 44 H      0.9065     1.0000     0.0935     0.9738     0.9738     0.0000
 45 C      6.1549     6.0000    -0.1549     3.8992     3.8992     0.0000
 46 C      6.1441     6.0000    -0.1441     3.8572     3.8572     0.0000
 47 C      6.1636     6.0000    -0.1636     3.8744     3.8744     0.0000
 48 C      6.1088     6.0000    -0.1088     3.9041     3.9041    -0.0000
 49 C      6.1710     6.0000    -0.1710     3.9506     3.9506    -0.0000
 50 H      0.9233     1.0000     0.0767     0.9816     0.9816     0.0000
 51 H      0.9154     1.0000     0.0846     0.9718     0.9718    -0.0000
 52 H      0.9841     1.0000     0.0159     1.0212     1.0212    -0.0000
 53 H      0.9172     1.0000     0.0828     0.9756     0.9756    -0.0000
 54 H      0.9309     1.0000     0.0691     0.9739     0.9739     0.0000
 55 H      0.9142     1.0000     0.0858     0.9773     0.9773     0.0000
 56 H      0.9227     1.0000     0.0773     0.9763     0.9763     0.0000
 57 H      0.9213     1.0000     0.0787     0.9776     0.9776    -0.0000
 58 H      0.9317     1.0000     0.0683     0.9762     0.9762    -0.0000
 59 H      0.9034     1.0000     0.0966     0.9725     0.9725     0.0000
 60 C      6.1400     6.0000    -0.1400     3.8808     3.8808    -0.0000
 61 C      6.1401     6.0000    -0.1401     3.9211     3.9211    -0.0000
 62 C      6.1470     6.0000    -0.1470     3.9081     3.9081    -0.0000
 63 C      6.1887     6.0000    -0.1887     3.8875     3.8875    -0.0000
 64 C      6.1390     6.0000    -0.1390     3.9193     3.9193     0.0000
 65 H      0.9621     1.0000     0.0379     0.9896     0.9896     0.0000
 66 H      0.9213     1.0000     0.0787     0.9725     0.9725     0.0000
 67 H      0.9246     1.0000     0.0754     0.9816     0.9816    -0.0000
 68 H      0.9263     1.0000     0.0737     0.9751     0.9751    -0.0000
 69 H      0.9176     1.0000     0.0824     0.9801     0.9801    -0.0000
 70 H      0.9202     1.0000     0.0798     0.9803     0.9803    -0.0000
 71 H      0.9182     1.0000     0.0818     0.9754     0.9754    -0.0000
 72 H      0.9171     1.0000     0.0829     0.9742     0.9742    -0.0000
 73 H      0.9171     1.0000     0.0829     0.9832     0.9832    -0.0000
 74 H      0.9206     1.0000     0.0794     0.9726     0.9726     0.0000
 75 C      6.2237     6.0000    -0.2237     3.9103     3.9103     0.0000
 76 C      6.1153     6.0000    -0.1153     3.8797     3.8797    -0.0000
 77 C      6.1919     6.0000    -0.1919     3.8501     3.8501     0.0000
 78 C      6.1482     6.0000    -0.1482     3.8527     3.8527     0.0000
 79 C      6.1452     6.0000    -0.1452     3.8954     3.8954     0.0000
 80 H      0.8975     1.0000     0.1025     0.9724     0.9724     0.0000
 81 H      0.9125     1.0000     0.0875     0.9756     0.9756    -0.0000
 82 H      0.9078     1.0000     0.0922     0.9777     0.9777    -0.0000
 83 H      0.9162     1.0000     0.0838     0.9801     0.9801    -0.0000
 84 H      0.9247     1.0000     0.0753     0.9735     0.9735     0.0000
 85 H      0.9371     1.0000     0.0629     0.9762     0.9762    -0.0000
 86 H      0.9176     1.0000     0.0824     0.9766     0.9766     0.0000
 87 H      0.9434     1.0000     0.0566     1.0017     1.0017     0.0000
 88 H      0.9065     1.0000     0.0935     0.9797     0.9797     0.0000
 89 H      0.9148     1.0000     0.0852     0.9754     0.9754     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9619 B(  0-C ,  4-C ) :   0.9649 B(  0-C ,  5-H ) :   1.0027 
B(  0-C ,  6-H ) :   0.9920 B(  1-C ,  2-C ) :   0.9914 B(  1-C ,  7-H ) :   1.0050 
B(  1-C ,  8-H ) :   0.9861 B(  2-C ,  3-C ) :   0.9583 B(  2-C ,  9-H ) :   0.9939 
B(  2-C , 10-H ) :   0.9954 B(  3-C ,  4-C ) :   0.9677 B(  3-C , 11-H ) :   0.9908 
B(  3-C , 12-H ) :   1.0027 B(  4-C , 13-H ) :   0.9815 B(  4-C , 14-H ) :   0.9958 
B( 15-C , 16-C ) :   0.9774 B( 15-C , 19-C ) :   0.9550 B( 15-C , 20-H ) :   0.9910 
B( 15-C , 21-H ) :   0.9901 B( 16-C , 17-C ) :   0.9572 B( 16-C , 22-H ) :   1.0018 
B( 16-C , 23-H ) :   0.9861 B( 17-C , 18-C ) :   0.9815 B( 17-C , 24-H ) :   1.0059 
B( 17-C , 25-H ) :   0.9875 B( 18-C , 19-C ) :   0.9661 B( 18-C , 26-H ) :   0.9975 
B( 18-C , 27-H ) :   0.9916 B( 19-C , 28-H ) :   1.0008 B( 19-C , 29-H ) :   0.9922 
B( 30-C , 31-C ) :   0.9820 B( 30-C , 34-C ) :   0.9518 B( 30-C , 35-H ) :   0.9945 
B( 30-C , 36-H ) :   0.9863 B( 31-C , 32-C ) :   0.9783 B( 31-C , 37-H ) :   0.9841 
B( 31-C , 38-H ) :   0.9831 B( 32-C , 33-C ) :   0.9623 B( 32-C , 39-H ) :   0.9942 
B( 32-C , 40-H ) :   0.9909 B( 33-C , 34-C ) :   0.9771 B( 33-C , 41-H ) :   0.9912 
B( 33-C , 42-H ) :   0.9903 B( 34-C , 43-H ) :   0.9913 B( 34-C , 44-H ) :   0.9913 
B( 45-C , 46-C ) :   0.9544 B( 45-C , 49-C ) :   0.9837 B( 45-C , 50-H ) :   0.9980 
B( 45-C , 51-H ) :   0.9954 B( 46-C , 47-C ) :   0.9444 B( 46-C , 52-H ) :   1.0137 
B( 46-C , 53-H ) :   0.9920 B( 47-C , 48-C ) :   0.9661 B( 47-C , 54-H ) :   0.9988 
B( 47-C , 55-H ) :   0.9911 B( 48-C , 49-C ) :   0.9924 B( 48-C , 56-H ) :   0.9998 
B( 48-C , 57-H ) :   0.9870 B( 49-C , 58-H ) :   1.0037 B( 49-C , 59-H ) :   0.9897 
B( 60-C , 61-C ) :   0.9728 B( 60-C , 64-C ) :   0.9688 B( 60-C , 65-H ) :   0.9961 
B( 60-C , 66-H ) :   0.9879 B( 61-C , 62-C ) :   0.9835 B( 61-C , 67-H ) :   0.9959 
B( 61-C , 68-H ) :   0.9940 B( 62-C , 63-C ) :   0.9684 B( 62-C , 69-H ) :   0.9933 
B( 62-C , 70-H ) :   0.9930 B( 63-C , 64-C ) :   0.9707 B( 63-C , 71-H ) :   0.9976 
B( 63-C , 72-H ) :   0.9948 B( 64-C , 73-H ) :   0.9958 B( 64-C , 74-H ) :   0.9961 
B( 75-C , 76-C ) :   0.9765 B( 75-C , 79-C ) :   0.9639 B( 75-C , 80-H ) :   0.9891 
B( 75-C , 81-H ) :   0.9937 B( 76-C , 77-C ) :   0.9550 B( 76-C , 82-H ) :   0.9878 
B( 76-C , 83-H ) :   0.9960 B( 77-C , 78-C ) :   0.9470 B( 77-C , 84-H ) :   0.9935 
B( 77-C , 85-H ) :   0.9954 B( 78-C , 79-C ) :   0.9608 B( 78-C , 86-H ) :   0.9884 
B( 78-C , 87-H ) :   1.0034 B( 79-C , 88-H ) :   0.9940 B( 79-C , 89-H ) :   1.0009 


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

Total SCF time: 0 days 0 hours 3 min 57 sec 

Total time                  ....     237.154 sec
Sum of individual times     ....     233.179 sec  ( 98.3%)

Fock matrix formation       ....     219.320 sec  ( 92.5%)
  Split-RI-J                ....      20.642 sec  (  9.4% of F)
  Chain of spheres X        ....     197.766 sec  ( 90.2% of F)
Diagonalization             ....       2.109 sec  (  0.9%)
Density matrix formation    ....       0.308 sec  (  0.1%)
Population analysis         ....       0.560 sec  (  0.2%)
Initial guess               ....       1.936 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.692 sec  (  0.7%)
SOSCF solution              ....       1.962 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 294.5 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 (    0.140 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.970 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 (    1.906 sec)
  Aux angular momentum 1               ... done (    2.841 sec)
  Aux angular momentum 2               ... done (    3.157 sec)
  Aux angular momentum 3               ... done (    1.999 sec)
  Aux angular momentum 4               ... done (    0.806 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.035 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     1.101 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     7.871 sec

  Phase 2 completed in     9.912 sec
RI-Integral transformation completed in    20.957 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 =  1245.593 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.065673380 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                  ...    24151
Total number of batches                      ...      422
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4106.8 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6368e-01 (   9.1 sec)
     CP-SCF ITERATION   1:   3.5020e-02 (   9.2 sec)
     CP-SCF ITERATION   2:   7.7779e-03 (   9.3 sec)
     CP-SCF ITERATION   3:   1.5185e-03 (   9.4 sec)
     CP-SCF ITERATION   4:   4.5347e-04 (   9.4 sec)
     CP-SCF ITERATION   5:   1.0446e-04 (   9.4 sec)
     CP-SCF ITERATION   6:   3.4431e-05 (   9.5 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                  ...   404237
Total number of batches                      ...     6362
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4492
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 :   -0.241277
   1 C :   -0.099927
   2 C :   -0.132856
   3 C :   -0.191923
   4 C :   -0.174537
   5 H :    0.079863
   6 H :    0.101891
   7 H :    0.060994
   8 H :    0.079015
   9 H :    0.089586
  10 H :    0.072325
  11 H :    0.096770
  12 H :    0.074537
  13 H :    0.102607
  14 H :    0.093999
  15 C :   -0.137387
  16 C :   -0.202161
  17 C :   -0.136885
  18 C :   -0.142074
  19 C :   -0.219803
  20 H :    0.088060
  21 H :    0.095575
  22 H :    0.086717
  23 H :    0.088557
  24 H :    0.077562
  25 H :    0.086155
  26 H :    0.080576
  27 H :    0.092184
  28 H :    0.070113
  29 H :    0.069576
  30 C :   -0.211630
  31 C :   -0.145654
  32 C :   -0.182850
  33 C :   -0.120938
  34 C :   -0.205127
  35 H :    0.082669
  36 H :    0.098698
  37 H :    0.090759
  38 H :    0.091036
  39 H :    0.076996
  40 H :    0.084192
  41 H :    0.081479
  42 H :    0.077781
  43 H :    0.086156
  44 H :    0.097265
  45 C :   -0.162798
  46 C :   -0.148858
  47 C :   -0.171710
  48 C :   -0.116965
  49 C :   -0.179199
  50 H :    0.080702
  51 H :    0.088636
  52 H :    0.018664
  53 H :    0.086112
  54 H :    0.073051
  55 H :    0.089499
  56 H :    0.081314
  57 H :    0.082459
  58 H :    0.072184
  59 H :    0.100308
  60 C :   -0.148422
  61 C :   -0.147306
  62 C :   -0.154730
  63 C :   -0.196162
  64 C :   -0.146269
  65 H :    0.042015
  66 H :    0.082719
  67 H :    0.079352
  68 H :    0.077124
  69 H :    0.086267
  70 H :    0.083498
  71 H :    0.085509
  72 H :    0.086608
  73 H :    0.086653
  74 H :    0.083095
  75 C :   -0.231129
  76 C :   -0.122726
  77 C :   -0.200100
  78 C :   -0.155448
  79 C :   -0.152136
  80 H :    0.106091
  81 H :    0.091066
  82 H :    0.096094
  83 H :    0.087508
  84 H :    0.079127
  85 H :    0.067064
  86 H :    0.086185
  87 H :    0.060529
  88 H :    0.097049
  89 H :    0.088816
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.238024
   1 C :   -0.237948
   2 C :   -0.240639
   3 C :   -0.247663
   4 C :   -0.262655
   5 H :    0.119049
   6 H :    0.115297
   7 H :    0.119992
   8 H :    0.120311
   9 H :    0.125485
  10 H :    0.121323
  11 H :    0.114262
  12 H :    0.127711
  13 H :    0.126934
  14 H :    0.125669
  15 C :   -0.243668
  16 C :   -0.241846
  17 C :   -0.255523
  18 C :   -0.234811
  19 C :   -0.261730
  20 H :    0.135250
  21 H :    0.120949
  22 H :    0.116829
  23 H :    0.123970
  24 H :    0.123972
  25 H :    0.127795
  26 H :    0.123872
  27 H :    0.113733
  28 H :    0.127021
  29 H :    0.124422
  30 C :   -0.244119
  31 C :   -0.228148
  32 C :   -0.263201
  33 C :   -0.271464
  34 C :   -0.237874
  35 H :    0.118484
  36 H :    0.117804
  37 H :    0.125297
  38 H :    0.126150
  39 H :    0.125492
  40 H :    0.124494
  41 H :    0.130229
  42 H :    0.128850
  43 H :    0.124945
  44 H :    0.121838
  45 C :   -0.238737
  46 C :   -0.221710
  47 C :   -0.241257
  48 C :   -0.244235
  49 C :   -0.243490
  50 H :    0.123061
  51 H :    0.115663
  52 H :    0.114099
  53 H :    0.113616
  54 H :    0.118026
  55 H :    0.119693
  56 H :    0.120704
  57 H :    0.132712
  58 H :    0.125515
  59 H :    0.115507
  60 C :   -0.259289
  61 C :   -0.242302
  62 C :   -0.220195
  63 C :   -0.241065
  64 C :   -0.243021
  65 H :    0.130567
  66 H :    0.125135
  67 H :    0.120989
  68 H :    0.123342
  69 H :    0.117350
  70 H :    0.115631
  71 H :    0.111142
  72 H :    0.123315
  73 H :    0.109096
  74 H :    0.128546
  75 C :   -0.238336
  76 C :   -0.229406
  77 C :   -0.260678
  78 C :   -0.245590
  79 C :   -0.214788
  80 H :    0.123168
  81 H :    0.118734
  82 H :    0.122677
  83 H :    0.120829
  84 H :    0.124509
  85 H :    0.119414
  86 H :    0.120054
  87 H :    0.121626
  88 H :    0.105406
  89 H :    0.115851

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.781967  s :     2.781967
      pz      :     0.999300  p :     2.995417
      px      :     1.007024
      py      :     0.989093
      dz2     :     0.087496  d :     0.416085
      dxz     :     0.082270
      dyz     :     0.076003
      dx2y2   :     0.063461
      dxy     :     0.106855
      f0      :     0.006244  f :     0.044556
      f+1     :     0.005639
      f-1     :     0.007671
      f+2     :     0.005219
      f-2     :     0.006131
      f+3     :     0.006783
      f-3     :     0.006868
  1 C s       :     2.766276  s :     2.766276
      pz      :     0.993281  p :     3.013145
      px      :     1.019942
      py      :     0.999921
      dz2     :     0.075405  d :     0.412200
      dxz     :     0.066597
      dyz     :     0.107444
      dx2y2   :     0.080031
      dxy     :     0.082724
      f0      :     0.007446  f :     0.046328
      f+1     :     0.005468
      f-1     :     0.006950
      f+2     :     0.006805
      f-2     :     0.006252
      f+3     :     0.007184
      f-3     :     0.006223
  2 C s       :     2.761366  s :     2.761366
      pz      :     0.997251  p :     2.998555
      px      :     1.003163
      py      :     0.998142
      dz2     :     0.104353  d :     0.433082
      dxz     :     0.051072
      dyz     :     0.074208
      dx2y2   :     0.094927
      dxy     :     0.108523
      f0      :     0.006590  f :     0.047635
      f+1     :     0.004158
      f-1     :     0.004814
      f+2     :     0.008696
      f-2     :     0.007447
      f+3     :     0.008014
      f-3     :     0.007916
  3 C s       :     2.760567  s :     2.760567
      pz      :     1.001323  p :     3.008847
      px      :     1.004122
      py      :     1.003402
      dz2     :     0.072464  d :     0.430021
      dxz     :     0.105260
      dyz     :     0.086931
      dx2y2   :     0.095470
      dxy     :     0.069896
      f0      :     0.007104  f :     0.048227
      f+1     :     0.007016
      f-1     :     0.006029
      f+2     :     0.007999
      f-2     :     0.006677
      f+3     :     0.006974
      f-3     :     0.006429
  4 C s       :     2.769446  s :     2.769446
      pz      :     1.000324  p :     3.003316
      px      :     0.998836
      py      :     1.004156
      dz2     :     0.114065  d :     0.442231
      dxz     :     0.041106
      dyz     :     0.093703
      dx2y2   :     0.111267
      dxy     :     0.082089
      f0      :     0.006043  f :     0.047663
      f+1     :     0.005134
      f-1     :     0.007748
      f+2     :     0.005661
      f-2     :     0.008092
      f+3     :     0.007172
      f-3     :     0.007813
  5 H s       :     0.818628  s :     0.818628
      pz      :     0.014687  p :     0.062323
      px      :     0.022274
      py      :     0.025362
  6 H s       :     0.819390  s :     0.819390
      pz      :     0.027472  p :     0.065313
      px      :     0.020875
      py      :     0.016966
  7 H s       :     0.805361  s :     0.805361
      pz      :     0.022476  p :     0.074647
      px      :     0.034201
      py      :     0.017970
  8 H s       :     0.814552  s :     0.814552
      pz      :     0.024165  p :     0.065138
      px      :     0.017772
      py      :     0.023200
  9 H s       :     0.807203  s :     0.807203
      pz      :     0.018075  p :     0.067312
      px      :     0.030146
      py      :     0.019091
 10 H s       :     0.814187  s :     0.814187
      pz      :     0.036782  p :     0.064490
      px      :     0.013800
      py      :     0.013908
 11 H s       :     0.815289  s :     0.815289
      pz      :     0.018419  p :     0.070450
      px      :     0.017750
      py      :     0.034281
 12 H s       :     0.810218  s :     0.810218
      pz      :     0.024329  p :     0.062070
      px      :     0.024637
      py      :     0.013105
 13 H s       :     0.814123  s :     0.814123
      pz      :     0.032510  p :     0.058943
      px      :     0.013246
      py      :     0.013188
 14 H s       :     0.810855  s :     0.810855
      pz      :     0.014252  p :     0.063476
      px      :     0.034883
      py      :     0.014341
 15 C s       :     2.786039  s :     2.786039
      pz      :     0.987240  p :     2.995900
      px      :     1.002151
      py      :     1.006508
      dz2     :     0.088172  d :     0.416801
      dxz     :     0.096582
      dyz     :     0.048476
      dx2y2   :     0.104890
      dxy     :     0.078682
      f0      :     0.004548  f :     0.044928
      f+1     :     0.006476
      f-1     :     0.006667
      f+2     :     0.006522
      f-2     :     0.006893
      f+3     :     0.005247
      f-3     :     0.008577
 16 C s       :     2.783027  s :     2.783027
      pz      :     0.997801  p :     2.995276
      px      :     0.986105
      py      :     1.011370
      dz2     :     0.070385  d :     0.417552
      dxz     :     0.106250
      dyz     :     0.085544
      dx2y2   :     0.058294
      dxy     :     0.097079
      f0      :     0.007090  f :     0.045990
      f+1     :     0.008318
      f-1     :     0.004898
      f+2     :     0.006929
      f-2     :     0.006654
      f+3     :     0.005137
      f-3     :     0.006964
 17 C s       :     2.758753  s :     2.758753
      pz      :     1.005465  p :     2.998243
      px      :     0.999178
      py      :     0.993600
      dz2     :     0.101226  d :     0.448776
      dxz     :     0.086653
      dyz     :     0.054870
      dx2y2   :     0.114371
      dxy     :     0.091657
      f0      :     0.004560  f :     0.049751
      f+1     :     0.007217
      f-1     :     0.007627
      f+2     :     0.006990
      f-2     :     0.007213
      f+3     :     0.007627
      f-3     :     0.008517
 18 C s       :     2.754673  s :     2.754673
      pz      :     1.001849  p :     3.008397
      px      :     0.994892
      py      :     1.011657
      dz2     :     0.072819  d :     0.423310
      dxz     :     0.106431
      dyz     :     0.076354
      dx2y2   :     0.077256
      dxy     :     0.090450
      f0      :     0.006900  f :     0.048430
      f+1     :     0.008098
      f-1     :     0.005336
      f+2     :     0.006605
      f-2     :     0.008125
      f+3     :     0.007455
      f-3     :     0.005911
 19 C s       :     2.781882  s :     2.781882
      pz      :     0.996711  p :     2.996823
      px      :     0.999270
      py      :     1.000842
      dz2     :     0.091048  d :     0.435767
      dxz     :     0.097099
      dyz     :     0.063634
      dx2y2   :     0.077103
      dxy     :     0.106884
      f0      :     0.005544  f :     0.047258
      f+1     :     0.008017
      f-1     :     0.006098
      f+2     :     0.007012
      f-2     :     0.005898
      f+3     :     0.009166
      f-3     :     0.005523
 20 H s       :     0.808775  s :     0.808775
      pz      :     0.028343  p :     0.055975
      px      :     0.013013
      py      :     0.014619
 21 H s       :     0.813815  s :     0.813815
      pz      :     0.014079  p :     0.065236
      px      :     0.014099
      py      :     0.037058
 22 H s       :     0.817810  s :     0.817810
      pz      :     0.024964  p :     0.065361
      px      :     0.017565
      py      :     0.022833
 23 H s       :     0.818296  s :     0.818296
      pz      :     0.015588  p :     0.057734
      px      :     0.024584
      py      :     0.017562
 24 H s       :     0.803544  s :     0.803544
      pz      :     0.034801  p :     0.072485
      px      :     0.016877
      py      :     0.020806
 25 H s       :     0.813854  s :     0.813854
      pz      :     0.013076  p :     0.058351
      px      :     0.012928
      py      :     0.032347
 26 H s       :     0.808267  s :     0.808267
      pz      :     0.025301  p :     0.067861
      px      :     0.022646
      py      :     0.019913
 27 H s       :     0.813420  s :     0.813420
      pz      :     0.019848  p :     0.072847
      px      :     0.020305
      py      :     0.032693
 28 H s       :     0.815403  s :     0.815403
      pz      :     0.012694  p :     0.057576
      px      :     0.017329
      py      :     0.027553
 29 H s       :     0.817411  s :     0.817411
      pz      :     0.028969  p :     0.058167
      px      :     0.015040
      py      :     0.014157
 30 C s       :     2.792809  s :     2.792809
      pz      :     1.001429  p :     3.008862
      px      :     0.994054
      py      :     1.013379
      dz2     :     0.089737  d :     0.400067
      dxz     :     0.068942
      dyz     :     0.092368
      dx2y2   :     0.053926
      dxy     :     0.095094
      f0      :     0.006684  f :     0.042380
      f+1     :     0.008628
      f-1     :     0.005487
      f+2     :     0.006270
      f-2     :     0.004245
      f+3     :     0.005325
      f-3     :     0.005741
 31 C s       :     2.791978  s :     2.791978
      pz      :     1.002363  p :     3.003685
      px      :     0.992109
      py      :     1.009213
      dz2     :     0.086079  d :     0.389863
      dxz     :     0.084975
      dyz     :     0.070928
      dx2y2   :     0.078365
      dxy     :     0.069516
      f0      :     0.006835  f :     0.042621
      f+1     :     0.006876
      f-1     :     0.006318
      f+2     :     0.005667
      f-2     :     0.005337
      f+3     :     0.005133
      f-3     :     0.006456
 32 C s       :     2.772336  s :     2.772336
      pz      :     0.998787  p :     2.992089
      px      :     0.979087
      py      :     1.014216
      dz2     :     0.108472  d :     0.449124
      dxz     :     0.081207
      dyz     :     0.054289
      dx2y2   :     0.105070
      dxy     :     0.100086
      f0      :     0.005201  f :     0.049652
      f+1     :     0.006046
      f-1     :     0.006699
      f+2     :     0.009580
      f-2     :     0.006835
      f+3     :     0.007825
      f-3     :     0.007466
 33 C s       :     2.760721  s :     2.760721
      pz      :     1.000852  p :     3.001261
      px      :     0.990141
      py      :     1.010267
      dz2     :     0.083172  d :     0.457153
      dxz     :     0.093793
      dyz     :     0.112238
      dx2y2   :     0.097435
      dxy     :     0.070515
      f0      :     0.009101  f :     0.052329
      f+1     :     0.006050
      f-1     :     0.007199
      f+2     :     0.008947
      f-2     :     0.007643
      f+3     :     0.005103
      f-3     :     0.008286
 34 C s       :     2.796262  s :     2.796262
      pz      :     0.997017  p :     2.995730
      px      :     0.992346
      py      :     1.006367
      dz2     :     0.097229  d :     0.403135
      dxz     :     0.091161
      dyz     :     0.048501
      dx2y2   :     0.094354
      dxy     :     0.071891
      f0      :     0.004903  f :     0.042746
      f+1     :     0.007300
      f-1     :     0.005817
      f+2     :     0.004356
      f-2     :     0.008241
      f+3     :     0.006528
      f-3     :     0.005601
 35 H s       :     0.817037  s :     0.817037
      pz      :     0.013715  p :     0.064479
      px      :     0.027138
      py      :     0.023625
 36 H s       :     0.818051  s :     0.818051
      pz      :     0.026095  p :     0.064145
      px      :     0.014372
      py      :     0.023679
 37 H s       :     0.809100  s :     0.809100
      pz      :     0.013507  p :     0.065603
      px      :     0.015637
      py      :     0.036459
 38 H s       :     0.809393  s :     0.809393
      pz      :     0.024137  p :     0.064457
      px      :     0.017655
      py      :     0.022665
 39 H s       :     0.813163  s :     0.813163
      pz      :     0.015425  p :     0.061345
      px      :     0.017516
      py      :     0.028405
 40 H s       :     0.813770  s :     0.813770
      pz      :     0.033390  p :     0.061736
      px      :     0.014644
      py      :     0.013701
 41 H s       :     0.806024  s :     0.806024
      pz      :     0.016585  p :     0.063747
      px      :     0.029489
      py      :     0.017673
 42 H s       :     0.809118  s :     0.809118
      pz      :     0.021429  p :     0.062032
      px      :     0.013379
      py      :     0.027224
 43 H s       :     0.817317  s :     0.817317
      pz      :     0.029773  p :     0.057739
      px      :     0.014100
      py      :     0.013865
 44 H s       :     0.816908  s :     0.816908
      pz      :     0.012798  p :     0.061254
      px      :     0.013676
      py      :     0.034781
 45 C s       :     2.760952  s :     2.760952
      pz      :     1.016488  p :     3.004623
      px      :     0.997476
      py      :     0.990659
      dz2     :     0.052148  d :     0.426262
      dxz     :     0.097501
      dyz     :     0.077024
      dx2y2   :     0.100689
      dxy     :     0.098902
      f0      :     0.003940  f :     0.046900
      f+1     :     0.007096
      f-1     :     0.006140
      f+2     :     0.005777
      f-2     :     0.005388
      f+3     :     0.010561
      f-3     :     0.007999
 46 C s       :     2.770534  s :     2.770534
      pz      :     1.039656  p :     3.013657
      px      :     0.979803
      py      :     0.994199
      dz2     :     0.074003  d :     0.394901
      dxz     :     0.074260
      dyz     :     0.057659
      dx2y2   :     0.089504
      dxy     :     0.099474
      f0      :     0.005347  f :     0.042617
      f+1     :     0.004775
      f-1     :     0.004139
      f+2     :     0.005973
      f-2     :     0.005673
      f+3     :     0.008983
      f-3     :     0.007726
 47 C s       :     2.768534  s :     2.768534
      pz      :     1.023286  p :     3.006522
      px      :     0.980319
      py      :     1.002918
      dz2     :     0.048615  d :     0.421002
      dxz     :     0.057948
      dyz     :     0.113829
      dx2y2   :     0.107247
      dxy     :     0.093363
      f0      :     0.004585  f :     0.045198
      f+1     :     0.004237
      f-1     :     0.005339
      f+2     :     0.006551
      f-2     :     0.005804
      f+3     :     0.008126
      f-3     :     0.010557
 48 C s       :     2.771065  s :     2.771065
      pz      :     1.002831  p :     2.989301
      px      :     0.985540
      py      :     1.000930
      dz2     :     0.062068  d :     0.435412
      dxz     :     0.094827
      dyz     :     0.079657
      dx2y2   :     0.101972
      dxy     :     0.096887
      f0      :     0.004959  f :     0.048458
      f+1     :     0.004901
      f-1     :     0.007738
      f+2     :     0.005334
      f-2     :     0.006266
      f+3     :     0.007976
      f-3     :     0.011284
 49 C s       :     2.763266  s :     2.763266
      pz      :     1.020757  p :     3.004334
      px      :     0.997694
      py      :     0.985883
      dz2     :     0.072816  d :     0.428040
      dxz     :     0.085012
      dyz     :     0.070124
      dx2y2   :     0.104309
      dxy     :     0.095778
      f0      :     0.004330  f :     0.047850
      f+1     :     0.006062
      f-1     :     0.003444
      f+2     :     0.008794
      f-2     :     0.007634
      f+3     :     0.008106
      f-3     :     0.009479
 50 H s       :     0.809685  s :     0.809685
      pz      :     0.030608  p :     0.067255
      px      :     0.021403
      py      :     0.015243
 51 H s       :     0.814228  s :     0.814228
      pz      :     0.025925  p :     0.070108
      px      :     0.019652
      py      :     0.024532
 52 H s       :     0.809748  s :     0.809748
      pz      :     0.038223  p :     0.076153
      px      :     0.020154
      py      :     0.017775
 53 H s       :     0.816395  s :     0.816395
      pz      :     0.021161  p :     0.069989
      px      :     0.027150
      py      :     0.021677
 54 H s       :     0.813550  s :     0.813550
      pz      :     0.032487  p :     0.068424
      px      :     0.015742
      py      :     0.020195
 55 H s       :     0.813782  s :     0.813782
      pz      :     0.026027  p :     0.066525
      px      :     0.014247
      py      :     0.026250
 56 H s       :     0.809501  s :     0.809501
      pz      :     0.033902  p :     0.069794
      px      :     0.017984
      py      :     0.017908
 57 H s       :     0.814453  s :     0.814453
      pz      :     0.019930  p :     0.052834
      px      :     0.022097
      py      :     0.010808
 58 H s       :     0.810738  s :     0.810738
      pz      :     0.021134  p :     0.063747
      px      :     0.014868
      py      :     0.027745
 59 H s       :     0.814145  s :     0.814145
      pz      :     0.034924  p :     0.070349
      px      :     0.017606
      py      :     0.017819
 60 C s       :     2.767228  s :     2.767228
      pz      :     0.993532  p :     2.994602
      px      :     1.009294
      py      :     0.991777
      dz2     :     0.067505  d :     0.447365
      dxz     :     0.067933
      dyz     :     0.093811
      dx2y2   :     0.111114
      dxy     :     0.107002
      f0      :     0.006562  f :     0.050093
      f+1     :     0.004522
      f-1     :     0.003843
      f+2     :     0.007683
      f-2     :     0.007138
      f+3     :     0.009403
      f-3     :     0.010941
 61 C s       :     2.767598  s :     2.767598
      pz      :     1.004840  p :     3.001469
      px      :     1.005433
      py      :     0.991196
      dz2     :     0.052517  d :     0.424725
      dxz     :     0.100002
      dyz     :     0.082912
      dx2y2   :     0.100370
      dxy     :     0.088924
      f0      :     0.003896  f :     0.048509
      f+1     :     0.007330
      f-1     :     0.007470
      f+2     :     0.006273
      f-2     :     0.004319
      f+3     :     0.010176
      f-3     :     0.009044
 62 C s       :     2.780264  s :     2.780264
      pz      :     1.018095  p :     3.000496
      px      :     0.987509
      py      :     0.994891
      dz2     :     0.062144  d :     0.395869
      dxz     :     0.084485
      dyz     :     0.066839
      dx2y2   :     0.089031
      dxy     :     0.093369
      f0      :     0.004993  f :     0.043566
      f+1     :     0.004660
      f-1     :     0.004908
      f+2     :     0.005844
      f-2     :     0.006299
      f+3     :     0.009643
      f-3     :     0.007219
 63 C s       :     2.770124  s :     2.770124
      pz      :     1.034395  p :     3.005771
      px      :     0.988592
      py      :     0.982783
      dz2     :     0.088163  d :     0.420521
      dxz     :     0.072099
      dyz     :     0.059221
      dx2y2   :     0.114525
      dxy     :     0.086513
      f0      :     0.005500  f :     0.044649
      f+1     :     0.006426
      f-1     :     0.003889
      f+2     :     0.006865
      f-2     :     0.005334
      f+3     :     0.007206
      f-3     :     0.009429
 64 C s       :     2.750047  s :     2.750047
      pz      :     1.015243  p :     3.009504
      px      :     0.997352
      py      :     0.996908
      dz2     :     0.069383  d :     0.434883
      dxz     :     0.071915
      dyz     :     0.086172
      dx2y2   :     0.104149
      dxy     :     0.103264
      f0      :     0.004528  f :     0.048587
      f+1     :     0.004081
      f-1     :     0.008182
      f+2     :     0.005234
      f-2     :     0.007081
      f+3     :     0.008043
      f-3     :     0.011437
 65 H s       :     0.811732  s :     0.811732
      pz      :     0.031638  p :     0.057701
      px      :     0.012024
      py      :     0.014039
 66 H s       :     0.812462  s :     0.812462
      pz      :     0.021431  p :     0.062403
      px      :     0.014822
      py      :     0.026150
 67 H s       :     0.809686  s :     0.809686
      pz      :     0.029273  p :     0.069325
      px      :     0.016727
      py      :     0.023325
 68 H s       :     0.812580  s :     0.812580
      pz      :     0.028989  p :     0.064078
      px      :     0.020983
      py      :     0.014106
 69 H s       :     0.815478  s :     0.815478
      pz      :     0.034649  p :     0.067171
      px      :     0.017609
      py      :     0.014913
 70 H s       :     0.816425  s :     0.816425
      pz      :     0.024571  p :     0.067944
      px      :     0.021255
      py      :     0.022118
 71 H s       :     0.814168  s :     0.814168
      pz      :     0.037328  p :     0.074689
      px      :     0.018232
      py      :     0.019129
 72 H s       :     0.815879  s :     0.815879
      pz      :     0.016889  p :     0.060806
      px      :     0.012507
      py      :     0.031411
 73 H s       :     0.813262  s :     0.813262
      pz      :     0.023336  p :     0.077641
      px      :     0.034869
      py      :     0.019437
 74 H s       :     0.808125  s :     0.808125
      pz      :     0.030275  p :     0.063329
      px      :     0.015777
      py      :     0.017278
 75 C s       :     2.801041  s :     2.801041
      pz      :     0.988969  p :     3.014934
      px      :     1.040208
      py      :     0.985757
      dz2     :     0.097826  d :     0.383390
      dxz     :     0.056386
      dyz     :     0.094752
      dx2y2   :     0.069421
      dxy     :     0.065005
      f0      :     0.005541  f :     0.038971
      f+1     :     0.006349
      f-1     :     0.007563
      f+2     :     0.006807
      f-2     :     0.005616
      f+3     :     0.004102
      f-3     :     0.002994
 76 C s       :     2.797881  s :     2.797881
      pz      :     0.990623  p :     3.005811
      px      :     1.021208
      py      :     0.993980
      dz2     :     0.067724  d :     0.384940
      dxz     :     0.091151
      dyz     :     0.085027
      dx2y2   :     0.076489
      dxy     :     0.064548
      f0      :     0.008589  f :     0.040774
      f+1     :     0.003220
      f-1     :     0.006997
      f+2     :     0.005860
      f-2     :     0.004344
      f+3     :     0.006192
      f-3     :     0.005571
 77 C s       :     2.796339  s :     2.796339
      pz      :     1.004501  p :     2.997963
      px      :     1.007872
      py      :     0.985590
      dz2     :     0.087275  d :     0.422088
      dxz     :     0.103738
      dyz     :     0.092215
      dx2y2   :     0.060570
      dxy     :     0.078290
      f0      :     0.008970  f :     0.044288
      f+1     :     0.005344
      f-1     :     0.008393
      f+2     :     0.006310
      f-2     :     0.005058
      f+3     :     0.004429
      f-3     :     0.005785
 78 C s       :     2.788027  s :     2.788027
      pz      :     1.004014  p :     3.012044
      px      :     1.024315
      py      :     0.983716
      dz2     :     0.105629  d :     0.402380
      dxz     :     0.061632
      dyz     :     0.097963
      dx2y2   :     0.066176
      dxy     :     0.070980
      f0      :     0.007171  f :     0.043139
      f+1     :     0.008668
      f-1     :     0.009115
      f+2     :     0.004511
      f-2     :     0.005460
      f+3     :     0.005036
      f-3     :     0.003179
 79 C s       :     2.783160  s :     2.783160
      pz      :     1.000151  p :     3.015846
      px      :     1.039254
      py      :     0.976441
      dz2     :     0.055714  d :     0.376217
      dxz     :     0.087079
      dyz     :     0.096909
      dx2y2   :     0.074631
      dxy     :     0.061884
      f0      :     0.005842  f :     0.039564
      f+1     :     0.003069
      f-1     :     0.008924
      f+2     :     0.005739
      f-2     :     0.005360
      f+3     :     0.004555
      f-3     :     0.006074
 80 H s       :     0.815063  s :     0.815063
      pz      :     0.012702  p :     0.061769
      px      :     0.018315
      py      :     0.030753
 81 H s       :     0.815084  s :     0.815084
      pz      :     0.014215  p :     0.066182
      px      :     0.035627
      py      :     0.016340
 82 H s       :     0.811717  s :     0.811717
      pz      :     0.019741  p :     0.065606
      px      :     0.031314
      py      :     0.014552
 83 H s       :     0.812815  s :     0.812815
      pz      :     0.019024  p :     0.066356
      px      :     0.029415
      py      :     0.017918
 84 H s       :     0.817898  s :     0.817898
      pz      :     0.014020  p :     0.057593
      px      :     0.024936
      py      :     0.018637
 85 H s       :     0.819687  s :     0.819687
      pz      :     0.021748  p :     0.060899
      px      :     0.025713
      py      :     0.013438
 86 H s       :     0.818395  s :     0.818395
      pz      :     0.013880  p :     0.061551
      px      :     0.019472
      py      :     0.028198
 87 H s       :     0.809788  s :     0.809788
      pz      :     0.015453  p :     0.068587
      px      :     0.037146
      py      :     0.015987
 88 H s       :     0.816258  s :     0.816258
      pz      :     0.030491  p :     0.078336
      px      :     0.026384
      py      :     0.021462
 89 H s       :     0.813711  s :     0.813711
      pz      :     0.020325  p :     0.070438
      px      :     0.033511
      py      :     0.016601


                      *****************************
                      * 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      6.2413     6.0000    -0.2413     4.0249     3.6919     0.3330
  1 C      6.0999     6.0000    -0.0999     3.9972     3.6773     0.3199
  2 C      6.1329     6.0000    -0.1329     4.0239     3.7063     0.3177
  3 C      6.1919     6.0000    -0.1919     4.0154     3.6933     0.3221
  4 C      6.1745     6.0000    -0.1745     3.9680     3.6428     0.3252
  5 H      0.9201     1.0000     0.0799     0.9799     0.9253     0.0546
  6 H      0.8981     1.0000     0.1019     0.9782     0.9265     0.0517
  7 H      0.9390     1.0000     0.0610     1.0179     0.9673     0.0506
  8 H      0.9210     1.0000     0.0790     0.9930     0.9397     0.0533
  9 H      0.9104     1.0000     0.0896     0.9832     0.9324     0.0508
 10 H      0.9277     1.0000     0.0723     0.9950     0.9406     0.0543
 11 H      0.9032     1.0000     0.0968     0.9879     0.9397     0.0482
 12 H      0.9255     1.0000     0.0745     0.9824     0.9275     0.0549
 13 H      0.8974     1.0000     0.1026     0.9768     0.9234     0.0534
 14 H      0.9060     1.0000     0.0940     0.9756     0.9219     0.0537
 15 C      6.1374     6.0000    -0.1374     3.9700     3.6432     0.3268
 16 C      6.2022     6.0000    -0.2022     4.0213     3.6953     0.3260
 17 C      6.1369     6.0000    -0.1369     3.9780     3.6644     0.3137
 18 C      6.1421     6.0000    -0.1421     4.0330     3.7239     0.3091
 19 C      6.2198     6.0000    -0.2198     3.9890     3.6551     0.3339
 20 H      0.9119     1.0000     0.0881     0.9860     0.9305     0.0555
 21 H      0.9044     1.0000     0.0956     0.9833     0.9314     0.0519
 22 H      0.9133     1.0000     0.0867     0.9840     0.9327     0.0514
 23 H      0.9114     1.0000     0.0886     0.9826     0.9283     0.0544
 24 H      0.9224     1.0000     0.0776     0.9890     0.9380     0.0510
 25 H      0.9138     1.0000     0.0862     0.9840     0.9299     0.0541
 26 H      0.9194     1.0000     0.0806     0.9865     0.9363     0.0502
 27 H      0.9078     1.0000     0.0922     0.9883     0.9405     0.0479
 28 H      0.9299     1.0000     0.0701     0.9895     0.9327     0.0567
 29 H      0.9304     1.0000     0.0696     0.9900     0.9330     0.0571
 30 C      6.2116     6.0000    -0.2116     3.9864     3.6576     0.3288
 31 C      6.1457     6.0000    -0.1457     4.0159     3.6932     0.3227
 32 C      6.1829     6.0000    -0.1829     3.9964     3.6757     0.3208
 33 C      6.1209     6.0000    -0.1209     3.9828     3.6722     0.3106
 34 C      6.2051     6.0000    -0.2051     4.0053     3.6743     0.3311
 35 H      0.9173     1.0000     0.0827     0.9870     0.9346     0.0524
 36 H      0.9013     1.0000     0.0987     0.9814     0.9292     0.0522
 37 H      0.9092     1.0000     0.0908     0.9908     0.9397     0.0512
 38 H      0.9090     1.0000     0.0910     0.9875     0.9364     0.0511
 39 H      0.9230     1.0000     0.0770     0.9845     0.9313     0.0532
 40 H      0.9158     1.0000     0.0842     0.9858     0.9332     0.0526
 41 H      0.9185     1.0000     0.0815     0.9882     0.9367     0.0515
 42 H      0.9222     1.0000     0.0778     0.9870     0.9348     0.0522
 43 H      0.9138     1.0000     0.0862     0.9849     0.9300     0.0549
 44 H      0.9027     1.0000     0.0973     0.9828     0.9300     0.0529
 45 C      6.1628     6.0000    -0.1628     4.0085     3.6903     0.3182
 46 C      6.1489     6.0000    -0.1489     3.9622     3.6399     0.3223
 47 C      6.1717     6.0000    -0.1717     3.9861     3.6636     0.3225
 48 C      6.1170     6.0000    -0.1170     4.0094     3.6932     0.3162
 49 C      6.1792     6.0000    -0.1792     4.0584     3.7401     0.3183
 50 H      0.9193     1.0000     0.0807     0.9912     0.9396     0.0516
 51 H      0.9114     1.0000     0.0886     0.9809     0.9312     0.0497
 52 H      0.9813     1.0000     0.0187     1.0345     0.9782     0.0563
 53 H      0.9139     1.0000     0.0861     0.9862     0.9331     0.0531
 54 H      0.9269     1.0000     0.0731     0.9839     0.9315     0.0523
 55 H      0.9105     1.0000     0.0895     0.9868     0.9351     0.0518
 56 H      0.9187     1.0000     0.0813     0.9857     0.9357     0.0499
 57 H      0.9175     1.0000     0.0825     0.9871     0.9313     0.0558
 58 H      0.9278     1.0000     0.0722     0.9859     0.9327     0.0532
 59 H      0.8997     1.0000     0.1003     0.9814     0.9321     0.0493
 60 C      6.1484     6.0000    -0.1484     3.9900     3.6681     0.3220
 61 C      6.1473     6.0000    -0.1473     4.0255     3.7098     0.3157
 62 C      6.1547     6.0000    -0.1547     4.0150     3.6951     0.3199
 63 C      6.1962     6.0000    -0.1962     3.9987     3.6763     0.3224
 64 C      6.1463     6.0000    -0.1463     4.0239     3.7153     0.3086
 65 H      0.9580     1.0000     0.0420     1.0007     0.9434     0.0573
 66 H      0.9173     1.0000     0.0827     0.9818     0.9291     0.0527
 67 H      0.9206     1.0000     0.0794     0.9910     0.9410     0.0500
 68 H      0.9229     1.0000     0.0771     0.9857     0.9324     0.0533
 69 H      0.9137     1.0000     0.0863     0.9894     0.9390     0.0504
 70 H      0.9165     1.0000     0.0835     0.9899     0.9391     0.0508
 71 H      0.9145     1.0000     0.0855     0.9851     0.9349     0.0502
 72 H      0.9134     1.0000     0.0866     0.9837     0.9296     0.0541
 73 H      0.9133     1.0000     0.0867     0.9925     0.9448     0.0477
 74 H      0.9169     1.0000     0.0831     0.9822     0.9299     0.0523
 75 C      6.2311     6.0000    -0.2311     4.0247     3.6918     0.3330
 76 C      6.1227     6.0000    -0.1227     3.9866     3.6630     0.3236
 77 C      6.2001     6.0000    -0.2001     3.9657     3.6290     0.3367
 78 C      6.1554     6.0000    -0.1554     3.9631     3.6346     0.3284
 79 C      6.1521     6.0000    -0.1521     4.0022     3.6820     0.3202
 80 H      0.8939     1.0000     0.1061     0.9813     0.9280     0.0533
 81 H      0.9089     1.0000     0.0911     0.9851     0.9323     0.0528
 82 H      0.9039     1.0000     0.0961     0.9867     0.9357     0.0510
 83 H      0.9125     1.0000     0.0875     0.9897     0.9379     0.0518
 84 H      0.9209     1.0000     0.0791     0.9835     0.9269     0.0565
 85 H      0.9329     1.0000     0.0671     0.9863     0.9308     0.0555
 86 H      0.9138     1.0000     0.0862     0.9862     0.9325     0.0537
 87 H      0.9395     1.0000     0.0605     1.0115     0.9585     0.0531
 88 H      0.9030     1.0000     0.0970     0.9889     0.9409     0.0480
 89 H      0.9112     1.0000     0.0888     0.9849     0.9344     0.0505

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8941 B(  0-C ,  4-C ) :   0.9024 B(  0-C ,  5-H ) :   0.9587 
B(  0-C ,  6-H ) :   0.9508 B(  1-C ,  2-C ) :   0.9297 B(  1-C ,  7-H ) :   0.9653 
B(  1-C ,  8-H ) :   0.9439 B(  2-C ,  3-C ) :   0.8955 B(  2-C ,  9-H ) :   0.9532 
B(  2-C , 10-H ) :   0.9531 B(  3-C ,  4-C ) :   0.9076 B(  3-C , 11-H ) :   0.9527 
B(  3-C , 12-H ) :   0.9585 B(  4-C , 13-H ) :   0.9385 B(  4-C , 14-H ) :   0.9520 
B( 15-C , 16-C ) :   0.9115 B( 15-C , 19-C ) :   0.8935 B( 15-C , 20-H ) :   0.9459 
B( 15-C , 21-H ) :   0.9486 B( 16-C , 17-C ) :   0.8958 B( 16-C , 22-H ) :   0.9609 
B( 16-C , 23-H ) :   0.9426 B( 17-C , 18-C ) :   0.9210 B( 17-C , 24-H ) :   0.9656 
B( 17-C , 25-H ) :   0.9446 B( 18-C , 19-C ) :   0.9033 B( 18-C , 26-H ) :   0.9577 
B( 18-C , 27-H ) :   0.9542 B( 19-C , 28-H ) :   0.9546 B( 19-C , 29-H ) :   0.9468 
B( 30-C , 31-C ) :   0.9173 B( 30-C , 34-C ) :   0.8869 B( 30-C , 35-H ) :   0.9527 
B( 30-C , 36-H ) :   0.9450 B( 31-C , 32-C ) :   0.9130 B( 31-C , 37-H ) :   0.9435 
B( 31-C , 38-H ) :   0.9427 B( 32-C , 33-C ) :   0.9036 B( 32-C , 39-H ) :   0.9521 
B( 32-C , 40-H ) :   0.9493 B( 33-C , 34-C ) :   0.9150 B( 33-C , 41-H ) :   0.9504 
B( 33-C , 42-H ) :   0.9493 B( 34-C , 43-H ) :   0.9472 B( 34-C , 44-H ) :   0.9489 
B( 45-C , 46-C ) :   0.8898 B( 45-C , 49-C ) :   0.9223 B( 45-C , 50-H ) :   0.9571 
B( 45-C , 51-H ) :   0.9558 B( 46-C , 47-C ) :   0.8791 B( 46-C , 52-H ) :   0.9713 
B( 46-C , 53-H ) :   0.9501 B( 47-C , 48-C ) :   0.9064 B( 47-C , 54-H ) :   0.9572 
B( 47-C , 55-H ) :   0.9500 B( 48-C , 49-C ) :   0.9284 B( 48-C , 56-H ) :   0.9602 
B( 48-C , 57-H ) :   0.9423 B( 49-C , 58-H ) :   0.9611 B( 49-C , 59-H ) :   0.9507 
B( 60-C , 61-C ) :   0.9109 B( 60-C , 64-C ) :   0.9084 B( 60-C , 65-H ) :   0.9510 
B( 60-C , 66-H ) :   0.9455 B( 61-C , 62-C ) :   0.9179 B( 61-C , 67-H ) :   0.9564 
B( 61-C , 68-H ) :   0.9523 B( 62-C , 63-C ) :   0.9040 B( 62-C , 69-H ) :   0.9535 
B( 62-C , 70-H ) :   0.9530 B( 63-C , 64-C ) :   0.9096 B( 63-C , 71-H ) :   0.9582 
B( 63-C , 72-H ) :   0.9514 B( 64-C , 73-H ) :   0.9588 B( 64-C , 74-H ) :   0.9545 
B( 75-C , 76-C ) :   0.9117 B( 75-C , 79-C ) :   0.8993 B( 75-C , 80-H ) :   0.9462 
B( 75-C , 81-H ) :   0.9516 B( 76-C , 77-C ) :   0.8882 B( 76-C , 82-H ) :   0.9471 
B( 76-C , 83-H ) :   0.9549 B( 77-C , 78-C ) :   0.8848 B( 77-C , 84-H ) :   0.9479 
B( 77-C , 85-H ) :   0.9512 B( 78-C , 79-C ) :   0.8933 B( 78-C , 86-H ) :   0.9454 
B( 78-C , 87-H ) :   0.9610 B( 79-C , 88-H ) :   0.9565 B( 79-C , 89-H ) :   0.9607 



                *******************************************
                * 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 :   -0.278749
   1 C :   -0.170903
   2 C :   -0.185386
   3 C :   -0.248376
   4 C :   -0.221728
   5 H :    0.107951
   6 H :    0.124408
   7 H :    0.099128
   8 H :    0.102298
   9 H :    0.112242
  10 H :    0.104622
  11 H :    0.118944
  12 H :    0.103539
  13 H :    0.121455
  14 H :    0.120787
  15 C :   -0.187806
  16 C :   -0.247453
  17 C :   -0.191207
  18 C :   -0.197246
  19 C :   -0.272366
  20 H :    0.112413
  21 H :    0.119356
  22 H :    0.110974
  23 H :    0.112042
  24 H :    0.104763
  25 H :    0.111091
  26 H :    0.106736
  27 H :    0.116386
  28 H :    0.102739
  29 H :    0.097532
  30 C :   -0.257959
  31 C :   -0.192601
  32 C :   -0.230920
  33 C :   -0.175919
  34 C :   -0.246864
  35 H :    0.108740
  36 H :    0.121560
  37 H :    0.112406
  38 H :    0.111593
  39 H :    0.102224
  40 H :    0.110448
  41 H :    0.106189
  42 H :    0.101954
  43 H :    0.110042
  44 H :    0.119610
  45 C :   -0.222231
  46 C :   -0.203613
  47 C :   -0.225322
  48 C :   -0.170174
  49 C :   -0.229746
  50 H :    0.111552
  51 H :    0.113476
  52 H :    0.054295
  53 H :    0.111750
  54 H :    0.100425
  55 H :    0.114881
  56 H :    0.105671
  57 H :    0.106996
  58 H :    0.101328
  59 H :    0.122888
  60 C :   -0.211863
  61 C :   -0.202585
  62 C :   -0.207604
  63 C :   -0.245774
  64 C :   -0.200185
  65 H :    0.078653
  66 H :    0.108933
  67 H :    0.104625
  68 H :    0.107391
  69 H :    0.110894
  70 H :    0.108918
  71 H :    0.112907
  72 H :    0.112687
  73 H :    0.112970
  74 H :    0.109077
  75 C :   -0.272191
  76 C :   -0.174566
  77 C :   -0.249185
  78 C :   -0.215764
  79 C :   -0.204841
  80 H :    0.127044
  81 H :    0.116007
  82 H :    0.117938
  83 H :    0.109121
  84 H :    0.106148
  85 H :    0.097945
  86 H :    0.111447
  87 H :    0.098250
  88 H :    0.119833
  89 H :    0.112904
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.257512
   1 C :   -0.256936
   2 C :   -0.260152
   3 C :   -0.267869
   4 C :   -0.283065
   5 H :    0.130072
   6 H :    0.124973
   7 H :    0.128692
   8 H :    0.128739
   9 H :    0.135240
  10 H :    0.130988
  11 H :    0.122697
  12 H :    0.137388
  13 H :    0.138460
  14 H :    0.135645
  15 C :   -0.264184
  16 C :   -0.261789
  17 C :   -0.275252
  18 C :   -0.254273
  19 C :   -0.282675
  20 H :    0.146605
  21 H :    0.130099
  22 H :    0.126112
  23 H :    0.135052
  24 H :    0.132900
  25 H :    0.139463
  26 H :    0.133221
  27 H :    0.121870
  28 H :    0.138104
  29 H :    0.134806
  30 C :   -0.264122
  31 C :   -0.247335
  32 C :   -0.283192
  33 C :   -0.291474
  34 C :   -0.258302
  35 H :    0.128571
  36 H :    0.127065
  37 H :    0.134701
  38 H :    0.135160
  39 H :    0.135574
  40 H :    0.135140
  41 H :    0.140047
  42 H :    0.138750
  43 H :    0.136213
  44 H :    0.132029
  45 C :   -0.257728
  46 C :   -0.239653
  47 C :   -0.260436
  48 C :   -0.263685
  49 C :   -0.262440
  50 H :    0.133434
  51 H :    0.124435
  52 H :    0.122582
  53 H :    0.122541
  54 H :    0.127365
  55 H :    0.128958
  56 H :    0.129236
  57 H :    0.145588
  58 H :    0.136649
  59 H :    0.123999
  60 C :   -0.279488
  61 C :   -0.261532
  62 C :   -0.238879
  63 C :   -0.260172
  64 C :   -0.262521
  65 H :    0.141638
  66 H :    0.135284
  67 H :    0.130013
  68 H :    0.132694
  69 H :    0.126787
  70 H :    0.124724
  71 H :    0.119983
  72 H :    0.134666
  73 H :    0.117275
  74 H :    0.138973
  75 C :   -0.257375
  76 C :   -0.248556
  77 C :   -0.281137
  78 C :   -0.264889
  79 C :   -0.233421
  80 H :    0.133562
  81 H :    0.128815
  82 H :    0.131781
  83 H :    0.130022
  84 H :    0.135608
  85 H :    0.129789
  86 H :    0.130160
  87 H :    0.131009
  88 H :    0.113063
  89 H :    0.125033

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.788090  s :     2.788090
      pz      :     1.005755  p :     3.018567
      px      :     1.017037
      py      :     0.995775
      dz2     :     0.084990  d :     0.406588
      dxz     :     0.079087
      dyz     :     0.076409
      dx2y2   :     0.063573
      dxy     :     0.102529
      f0      :     0.006292  f :     0.044268
      f+1     :     0.005482
      f-1     :     0.007612
      f+2     :     0.005198
      f-2     :     0.006144
      f+3     :     0.006641
      f-3     :     0.006900
  1 C s       :     2.772432  s :     2.772432
      pz      :     1.001807  p :     3.036232
      px      :     1.030895
      py      :     1.003530
      dz2     :     0.074057  d :     0.402244
      dxz     :     0.063093
      dyz     :     0.106162
      dx2y2   :     0.076443
      dxy     :     0.082489
      f0      :     0.007465  f :     0.046028
      f+1     :     0.005386
      f-1     :     0.006894
      f+2     :     0.006773
      f-2     :     0.006181
      f+3     :     0.007189
      f-3     :     0.006139
  2 C s       :     2.767318  s :     2.767318
      pz      :     1.008381  p :     3.022238
      px      :     1.012559
      py      :     1.001297
      dz2     :     0.099415  d :     0.423263
      dxz     :     0.049163
      dyz     :     0.074779
      dx2y2   :     0.092635
      dxy     :     0.107270
      f0      :     0.006334  f :     0.047333
      f+1     :     0.004173
      f-1     :     0.004811
      f+2     :     0.008766
      f-2     :     0.007388
      f+3     :     0.008154
      f-3     :     0.007707
  3 C s       :     2.766751  s :     2.766751
      pz      :     1.009165  p :     3.032875
      px      :     1.013221
      py      :     1.010489
      dz2     :     0.073493  d :     0.420248
      dxz     :     0.100948
      dyz     :     0.083468
      dx2y2   :     0.093539
      dxy     :     0.068800
      f0      :     0.007059  f :     0.047995
      f+1     :     0.006995
      f-1     :     0.006084
      f+2     :     0.007888
      f-2     :     0.006591
      f+3     :     0.006960
      f-3     :     0.006419
  4 C s       :     2.775322  s :     2.775322
      pz      :     1.010796  p :     3.027915
      px      :     1.010267
      py      :     1.006852
      dz2     :     0.109878  d :     0.432474
      dxz     :     0.041251
      dyz     :     0.091788
      dx2y2   :     0.108520
      dxy     :     0.081036
      f0      :     0.006004  f :     0.047354
      f+1     :     0.005056
      f-1     :     0.007604
      f+2     :     0.005685
      f-2     :     0.008120
      f+3     :     0.006998
      f-3     :     0.007887
  5 H s       :     0.806267  s :     0.806267
      pz      :     0.015220  p :     0.063661
      px      :     0.022750
      py      :     0.025691
  6 H s       :     0.808559  s :     0.808559
      pz      :     0.027750  p :     0.066468
      px      :     0.021314
      py      :     0.017404
  7 H s       :     0.795408  s :     0.795408
      pz      :     0.022814  p :     0.075900
      px      :     0.034392
      py      :     0.018694
  8 H s       :     0.804949  s :     0.804949
      pz      :     0.024638  p :     0.066312
      px      :     0.018282
      py      :     0.023393
  9 H s       :     0.796093  s :     0.796093
      pz      :     0.018659  p :     0.068667
      px      :     0.030436
      py      :     0.019572
 10 H s       :     0.803164  s :     0.803164
      pz      :     0.036804  p :     0.065847
      px      :     0.014501
      py      :     0.014543
 11 H s       :     0.805446  s :     0.805446
      pz      :     0.019054  p :     0.071856
      px      :     0.018431
      py      :     0.034372
 12 H s       :     0.799178  s :     0.799178
      pz      :     0.024582  p :     0.063433
      px      :     0.025080
      py      :     0.013771
 13 H s       :     0.801364  s :     0.801364
      pz      :     0.032613  p :     0.060177
      px      :     0.013756
      py      :     0.013807
 14 H s       :     0.799522  s :     0.799522
      pz      :     0.014925  p :     0.064833
      px      :     0.034913
      py      :     0.014996
 15 C s       :     2.792383  s :     2.792383
      pz      :     0.998330  p :     3.020748
      px      :     1.004361
      py      :     1.018057
      dz2     :     0.085268  d :     0.406422
      dxz     :     0.095116
      dyz     :     0.046696
      dx2y2   :     0.100592
      dxy     :     0.078750
      f0      :     0.004601  f :     0.044631
      f+1     :     0.006367
      f-1     :     0.006519
      f+2     :     0.006587
      f-2     :     0.006855
      f+3     :     0.005258
      f-3     :     0.008444
 16 C s       :     2.789000  s :     2.789000
      pz      :     1.004677  p :     3.019694
      px      :     0.992773
      py      :     1.022244
      dz2     :     0.070957  d :     0.407344
      dxz     :     0.102598
      dyz     :     0.082013
      dx2y2   :     0.058850
      dxy     :     0.092926
      f0      :     0.007021  f :     0.045752
      f+1     :     0.008316
      f-1     :     0.004903
      f+2     :     0.007012
      f-2     :     0.006422
      f+3     :     0.005161
      f-3     :     0.006916
 17 C s       :     2.764003  s :     2.764003
      pz      :     1.015973  p :     3.022327
      px      :     0.999941
      py      :     1.006412
      dz2     :     0.098387  d :     0.439499
      dxz     :     0.086133
      dyz     :     0.052881
      dx2y2   :     0.110732
      dxy     :     0.091366
      f0      :     0.004428  f :     0.049423
      f+1     :     0.007318
      f-1     :     0.007429
      f+2     :     0.006968
      f-2     :     0.007208
      f+3     :     0.007588
      f-3     :     0.008484
 18 C s       :     2.760133  s :     2.760133
      pz      :     1.010270  p :     3.032509
      px      :     1.000822
      py      :     1.021417
      dz2     :     0.072952  d :     0.413425
      dxz     :     0.104050
      dyz     :     0.072173
      dx2y2   :     0.074472
      dxy     :     0.089777
      f0      :     0.006904  f :     0.048207
      f+1     :     0.008122
      f-1     :     0.005276
      f+2     :     0.006508
      f-2     :     0.008065
      f+3     :     0.007360
      f-3     :     0.005973
 19 C s       :     2.788276  s :     2.788276
      pz      :     1.005430  p :     3.021642
      px      :     1.004876
      py      :     1.011336
      dz2     :     0.088845  d :     0.425763
      dxz     :     0.096661
      dyz     :     0.060513
      dx2y2   :     0.075092
      dxy     :     0.104652
      f0      :     0.005609  f :     0.046994
      f+1     :     0.007877
      f-1     :     0.005988
      f+2     :     0.007016
      f-2     :     0.005901
      f+3     :     0.009048
      f-3     :     0.005555
 20 H s       :     0.796311  s :     0.796311
      pz      :     0.028499  p :     0.057084
      px      :     0.013559
      py      :     0.015026
 21 H s       :     0.803513  s :     0.803513
      pz      :     0.014714  p :     0.066388
      px      :     0.014739
      py      :     0.036935
 22 H s       :     0.807350  s :     0.807350
      pz      :     0.025217  p :     0.066538
      px      :     0.018071
      py      :     0.023251
 23 H s       :     0.806089  s :     0.806089
      pz      :     0.016045  p :     0.058858
      px      :     0.024812
      py      :     0.018002
 24 H s       :     0.793213  s :     0.793213
      pz      :     0.034942  p :     0.073887
      px      :     0.017570
      py      :     0.021375
 25 H s       :     0.800847  s :     0.800847
      pz      :     0.013653  p :     0.059689
      px      :     0.013490
      py      :     0.032546
 26 H s       :     0.797516  s :     0.797516
      pz      :     0.025741  p :     0.069263
      px      :     0.023115
      py      :     0.020408
 27 H s       :     0.803905  s :     0.803905
      pz      :     0.020435  p :     0.074225
      px      :     0.020879
      py      :     0.032911
 28 H s       :     0.803061  s :     0.803061
      pz      :     0.013282  p :     0.058835
      px      :     0.017807
      py      :     0.027746
 29 H s       :     0.805903  s :     0.805903
      pz      :     0.029105  p :     0.059291
      px      :     0.015519
      py      :     0.014668
 30 C s       :     2.798965  s :     2.798965
      pz      :     1.007097  p :     3.033401
      px      :     1.001820
      py      :     1.024484
      dz2     :     0.086793  d :     0.389653
      dxz     :     0.069607
      dyz     :     0.088788
      dx2y2   :     0.053796
      dxy     :     0.090669
      f0      :     0.006698  f :     0.042103
      f+1     :     0.008666
      f-1     :     0.005315
      f+2     :     0.006213
      f-2     :     0.004257
      f+3     :     0.005358
      f-3     :     0.005598
 31 C s       :     2.798208  s :     2.798208
      pz      :     1.009171  p :     3.027365
      px      :     0.998482
      py      :     1.019711
      dz2     :     0.083039  d :     0.379361
      dxz     :     0.084895
      dyz     :     0.068441
      dx2y2   :     0.074006
      dxy     :     0.068981
      f0      :     0.006882  f :     0.042401
      f+1     :     0.006886
      f-1     :     0.006151
      f+2     :     0.005760
      f-2     :     0.005259
      f+3     :     0.005003
      f-3     :     0.006460
 32 C s       :     2.778132  s :     2.778132
      pz      :     1.009909  p :     3.016042
      px      :     0.981611
      py      :     1.024522
      dz2     :     0.104695  d :     0.439625
      dxz     :     0.081374
      dyz     :     0.051788
      dx2y2   :     0.102498
      dxy     :     0.099270
      f0      :     0.005074  f :     0.049393
      f+1     :     0.005983
      f-1     :     0.006677
      f+2     :     0.009618
      f-2     :     0.006807
      f+3     :     0.007645
      f-3     :     0.007589
 33 C s       :     2.766152  s :     2.766152
      pz      :     1.007735  p :     3.026172
      px      :     0.999462
      py      :     1.018976
      dz2     :     0.084110  d :     0.447066
      dxz     :     0.090836
      dyz     :     0.107711
      dx2y2   :     0.095116
      dxy     :     0.069293
      f0      :     0.009026  f :     0.052083
      f+1     :     0.006106
      f-1     :     0.007245
      f+2     :     0.008829
      f-2     :     0.007560
      f+3     :     0.005131
      f-3     :     0.008187
 34 C s       :     2.802475  s :     2.802475
      pz      :     1.006576  p :     3.020230
      px      :     0.994852
      py      :     1.018803
      dz2     :     0.094291  d :     0.393073
      dxz     :     0.088446
      dyz     :     0.047954
      dx2y2   :     0.091999
      dxy     :     0.070384
      f0      :     0.004951  f :     0.042524
      f+1     :     0.007188
      f-1     :     0.005689
      f+2     :     0.004361
      f-2     :     0.008288
      f+3     :     0.006564
      f-3     :     0.005482
 35 H s       :     0.805722  s :     0.805722
      pz      :     0.014315  p :     0.065707
      px      :     0.027467
      py      :     0.023924
 36 H s       :     0.807685  s :     0.807685
      pz      :     0.026270  p :     0.065250
      px      :     0.014973
      py      :     0.024008
 37 H s       :     0.798681  s :     0.798681
      pz      :     0.014112  p :     0.066618
      px      :     0.016266
      py      :     0.036240
 38 H s       :     0.799398  s :     0.799398
      pz      :     0.024421  p :     0.065442
      px      :     0.018172
      py      :     0.022849
 39 H s       :     0.801816  s :     0.801816
      pz      :     0.015965  p :     0.062610
      px      :     0.017929
      py      :     0.028716
 40 H s       :     0.801783  s :     0.801783
      pz      :     0.033536  p :     0.063077
      px      :     0.015224
      py      :     0.014318
 41 H s       :     0.794863  s :     0.794863
      pz      :     0.017192  p :     0.065090
      px      :     0.029809
      py      :     0.018090
 42 H s       :     0.797913  s :     0.797913
      pz      :     0.021755  p :     0.063337
      px      :     0.014047
      py      :     0.027536
 43 H s       :     0.804950  s :     0.804950
      pz      :     0.029875  p :     0.058837
      px      :     0.014598
      py      :     0.014364
 44 H s       :     0.805686  s :     0.805686
      pz      :     0.013375  p :     0.062286
      px      :     0.014187
      py      :     0.034724
 45 C s       :     2.766579  s :     2.766579
      pz      :     1.029317  p :     3.028117
      px      :     1.004542
      py      :     0.994259
      dz2     :     0.050393  d :     0.416453
      dxz     :     0.094286
      dyz     :     0.074984
      dx2y2   :     0.098319
      dxy     :     0.098470
      f0      :     0.003952  f :     0.046578
      f+1     :     0.006907
      f-1     :     0.006097
      f+2     :     0.005731
      f-2     :     0.005328
      f+3     :     0.010578
      f-3     :     0.007984
 46 C s       :     2.776944  s :     2.776944
      pz      :     1.052837  p :     3.035404
      px      :     0.982768
      py      :     0.999800
      dz2     :     0.070309  d :     0.384957
      dxz     :     0.073047
      dyz     :     0.056662
      dx2y2   :     0.086846
      dxy     :     0.098092
      f0      :     0.005211  f :     0.042347
      f+1     :     0.004645
      f-1     :     0.004179
      f+2     :     0.006031
      f-2     :     0.005571
      f+3     :     0.009137
      f-3     :     0.007574
 47 C s       :     2.774569  s :     2.774569
      pz      :     1.037395  p :     3.029961
      px      :     0.983639
      py      :     1.008927
      dz2     :     0.045209  d :     0.411009
      dxz     :     0.059084
      dyz     :     0.109411
      dx2y2   :     0.105696
      dxy     :     0.091609
      f0      :     0.004563  f :     0.044897
      f+1     :     0.004199
      f-1     :     0.005114
      f+2     :     0.006457
      f-2     :     0.005820
      f+3     :     0.008057
      f-3     :     0.010686
 48 C s       :     2.776749  s :     2.776749
      pz      :     1.015407  p :     3.013128
      px      :     0.994838
      py      :     1.002883
      dz2     :     0.059633  d :     0.425592
      dxz     :     0.090993
      dyz     :     0.079223
      dx2y2   :     0.101555
      dxy     :     0.094188
      f0      :     0.004938  f :     0.048216
      f+1     :     0.004760
      f-1     :     0.007680
      f+2     :     0.005257
      f-2     :     0.006281
      f+3     :     0.007893
      f-3     :     0.011408
 49 C s       :     2.768676  s :     2.768676
      pz      :     1.034105  p :     3.027924
      px      :     0.998610
      py      :     0.995209
      dz2     :     0.070021  d :     0.418247
      dxz     :     0.084968
      dyz     :     0.066810
      dx2y2   :     0.102294
      dxy     :     0.094153
      f0      :     0.004178  f :     0.047594
      f+1     :     0.006027
      f-1     :     0.003446
      f+2     :     0.008751
      f-2     :     0.007596
      f+3     :     0.008084
      f-3     :     0.009512
 50 H s       :     0.797892  s :     0.797892
      pz      :     0.030895  p :     0.068674
      px      :     0.021947
      py      :     0.015832
 51 H s       :     0.804070  s :     0.804070
      pz      :     0.026297  p :     0.071495
      px      :     0.020258
      py      :     0.024939
 52 H s       :     0.799899  s :     0.799899
      pz      :     0.038340  p :     0.077519
      px      :     0.020696
      py      :     0.018483
 53 H s       :     0.806126  s :     0.806126
      pz      :     0.021721  p :     0.071333
      px      :     0.027369
      py      :     0.022243
 54 H s       :     0.802878  s :     0.802878
      pz      :     0.032653  p :     0.069757
      px      :     0.016407
      py      :     0.020697
 55 H s       :     0.803226  s :     0.803226
      pz      :     0.026432  p :     0.067816
      px      :     0.014867
      py      :     0.026517
 56 H s       :     0.799688  s :     0.799688
      pz      :     0.033927  p :     0.071076
      px      :     0.018670
      py      :     0.018479
 57 H s       :     0.800404  s :     0.800404
      pz      :     0.020141  p :     0.054008
      px      :     0.022516
      py      :     0.011351
 58 H s       :     0.798136  s :     0.798136
      pz      :     0.021581  p :     0.065215
      px      :     0.015479
      py      :     0.028155
 59 H s       :     0.804477  s :     0.804477
      pz      :     0.035077  p :     0.071524
      px      :     0.018088
      py      :     0.018358
 60 C s       :     2.773194  s :     2.773194
      pz      :     1.008774  p :     3.018699
      px      :     1.011105
      py      :     0.998820
      dz2     :     0.063132  d :     0.437763
      dxz     :     0.068857
      dyz     :     0.090661
      dx2y2   :     0.109719
      dxy     :     0.105395
      f0      :     0.006441  f :     0.049832
      f+1     :     0.004564
      f-1     :     0.003697
      f+2     :     0.007612
      f-2     :     0.007155
      f+3     :     0.009301
      f-3     :     0.011063
 61 C s       :     2.773358  s :     2.773358
      pz      :     1.016706  p :     3.025440
      px      :     1.011307
      py      :     0.997427
      dz2     :     0.050364  d :     0.414489
      dxz     :     0.097452
      dyz     :     0.080331
      dx2y2   :     0.096983
      dxy     :     0.089358
      f0      :     0.003919  f :     0.048246
      f+1     :     0.007160
      f-1     :     0.007402
      f+2     :     0.006208
      f-2     :     0.004274
      f+3     :     0.010240
      f-3     :     0.009043
 62 C s       :     2.786120  s :     2.786120
      pz      :     1.030946  p :     3.023621
      px      :     0.994037
      py      :     0.998638
      dz2     :     0.058639  d :     0.385813
      dxz     :     0.082689
      dyz     :     0.065510
      dx2y2   :     0.086363
      dxy     :     0.092611
      f0      :     0.004908  f :     0.043325
      f+1     :     0.004481
      f-1     :     0.004937
      f+2     :     0.005864
      f-2     :     0.006197
      f+3     :     0.009777
      f-3     :     0.007160
 63 C s       :     2.775556  s :     2.775556
      pz      :     1.047568  p :     3.029274
      px      :     0.990117
      py      :     0.991589
      dz2     :     0.084694  d :     0.410956
      dxz     :     0.072172
      dyz     :     0.057089
      dx2y2   :     0.111571
      dxy     :     0.085430
      f0      :     0.005368  f :     0.044387
      f+1     :     0.006328
      f-1     :     0.003901
      f+2     :     0.006843
      f-2     :     0.005359
      f+3     :     0.007185
      f-3     :     0.009402
 64 C s       :     2.755323  s :     2.755323
      pz      :     1.029116  p :     3.033730
      px      :     1.004127
      py      :     1.000488
      dz2     :     0.067314  d :     0.425111
      dxz     :     0.069657
      dyz     :     0.084502
      dx2y2   :     0.103570
      dxy     :     0.100068
      f0      :     0.004488  f :     0.048357
      f+1     :     0.004059
      f-1     :     0.008080
      f+2     :     0.005192
      f-2     :     0.007075
      f+3     :     0.007935
      f-3     :     0.011527
 65 H s       :     0.799357  s :     0.799357
      pz      :     0.031721  p :     0.059005
      px      :     0.012639
      py      :     0.014645
 66 H s       :     0.801053  s :     0.801053
      pz      :     0.021844  p :     0.063664
      px      :     0.015444
      py      :     0.026376
 67 H s       :     0.799362  s :     0.799362
      pz      :     0.029384  p :     0.070625
      px      :     0.017459
      py      :     0.023783
 68 H s       :     0.802008  s :     0.802008
      pz      :     0.029033  p :     0.065297
      px      :     0.021531
      py      :     0.014734
 69 H s       :     0.804835  s :     0.804835
      pz      :     0.034667  p :     0.068379
      px      :     0.018212
      py      :     0.015500
 70 H s       :     0.806130  s :     0.806130
      pz      :     0.024861  p :     0.069146
      px      :     0.021751
      py      :     0.022535
 71 H s       :     0.804035  s :     0.804035
      pz      :     0.037482  p :     0.075982
      px      :     0.018853
      py      :     0.019647
 72 H s       :     0.803274  s :     0.803274
      pz      :     0.017401  p :     0.062060
      px      :     0.013127
      py      :     0.031532
 73 H s       :     0.803576  s :     0.803576
      pz      :     0.023989  p :     0.079149
      px      :     0.035017
      py      :     0.020143
 74 H s       :     0.796313  s :     0.796313
      pz      :     0.030590  p :     0.064714
      px      :     0.016306
      py      :     0.017818
 75 C s       :     2.806993  s :     2.806993
      pz      :     0.989895  p :     3.039141
      px      :     1.055713
      py      :     0.993533
      dz2     :     0.095025  d :     0.372516
      dxz     :     0.057150
      dyz     :     0.091979
      dx2y2   :     0.065980
      dxy     :     0.062382
      f0      :     0.005559  f :     0.038726
      f+1     :     0.006300
      f-1     :     0.007512
      f+2     :     0.006796
      f-2     :     0.005672
      f+3     :     0.003954
      f-3     :     0.002933
 76 C s       :     2.804263  s :     2.804263
      pz      :     0.998680  p :     3.029716
      px      :     1.033392
      py      :     0.997645
      dz2     :     0.065691  d :     0.374100
      dxz     :     0.088208
      dyz     :     0.083664
      dx2y2   :     0.072464
      dxy     :     0.064073
      f0      :     0.008575  f :     0.040477
      f+1     :     0.003282
      f-1     :     0.006896
      f+2     :     0.005736
      f-2     :     0.004285
      f+3     :     0.006155
      f-3     :     0.005548
 77 C s       :     2.802853  s :     2.802853
      pz      :     1.007341  p :     3.022760
      px      :     1.024028
      py      :     0.991391
      dz2     :     0.084389  d :     0.411583
      dxz     :     0.100958
      dyz     :     0.092527
      dx2y2   :     0.057646
      dxy     :     0.076063
      f0      :     0.008915  f :     0.043941
      f+1     :     0.005360
      f-1     :     0.008372
      f+2     :     0.006231
      f-2     :     0.004964
      f+3     :     0.004395
      f-3     :     0.005705
 78 C s       :     2.794333  s :     2.794333
      pz      :     1.007690  p :     3.035655
      px      :     1.038381
      py      :     0.989584
      dz2     :     0.101454  d :     0.392050
      dxz     :     0.062702
      dyz     :     0.096619
      dx2y2   :     0.062855
      dxy     :     0.068420
      f0      :     0.007049  f :     0.042851
      f+1     :     0.008645
      f-1     :     0.009205
      f+2     :     0.004509
      f-2     :     0.005441
      f+3     :     0.004872
      f-3     :     0.003130
 79 C s       :     2.789053  s :     2.789053
      pz      :     1.007173  p :     3.039383
      px      :     1.051869
      py      :     0.980341
      dz2     :     0.055998  d :     0.365730
      dxz     :     0.083451
      dyz     :     0.093120
      dx2y2   :     0.071869
      dxy     :     0.061293
      f0      :     0.005750  f :     0.039255
      f+1     :     0.003039
      f-1     :     0.009022
      f+2     :     0.005578
      f-2     :     0.005304
      f+3     :     0.004542
      f-3     :     0.006020
 80 H s       :     0.803785  s :     0.803785
      pz      :     0.013235  p :     0.062653
      px      :     0.018755
      py      :     0.030662
 81 H s       :     0.803930  s :     0.803930
      pz      :     0.014774  p :     0.067256
      px      :     0.035709
      py      :     0.016773
 82 H s       :     0.801621  s :     0.801621
      pz      :     0.020241  p :     0.066598
      px      :     0.031267
      py      :     0.015090
 83 H s       :     0.802586  s :     0.802586
      pz      :     0.019570  p :     0.067391
      px      :     0.029401
      py      :     0.018420
 84 H s       :     0.805613  s :     0.805613
      pz      :     0.014538  p :     0.058780
      px      :     0.025164
      py      :     0.019078
 85 H s       :     0.808180  s :     0.808180
      pz      :     0.022015  p :     0.062031
      px      :     0.025969
      py      :     0.014047
 86 H s       :     0.807108  s :     0.807108
      pz      :     0.014517  p :     0.062731
      px      :     0.019896
      py      :     0.028318
 87 H s       :     0.799171  s :     0.799171
      pz      :     0.016077  p :     0.069820
      px      :     0.037131
      py      :     0.016611
 88 H s       :     0.807444  s :     0.807444
      pz      :     0.030732  p :     0.079493
      px      :     0.026875
      py      :     0.021886
 89 H s       :     0.803295  s :     0.803295
      pz      :     0.020849  p :     0.071672
      px      :     0.033624
      py      :     0.017198


                      *****************************
                      * 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      6.2787     6.0000    -0.2787     3.9976     3.6690     0.3286
  1 C      6.1709     6.0000    -0.1709     3.9888     3.6729     0.3159
  2 C      6.1854     6.0000    -0.1854     3.9969     3.6834     0.3135
  3 C      6.2484     6.0000    -0.2484     4.0104     3.6926     0.3178
  4 C      6.2217     6.0000    -0.2217     3.9564     3.6359     0.3205
  5 H      0.8920     1.0000     0.1080     0.9710     0.9176     0.0534
  6 H      0.8756     1.0000     0.1244     0.9715     0.9209     0.0506
  7 H      0.9009     1.0000     0.0991     1.0004     0.9514     0.0490
  8 H      0.8977     1.0000     0.1023     0.9895     0.9375     0.0520
  9 H      0.8878     1.0000     0.1122     0.9756     0.9258     0.0498
 10 H      0.8954     1.0000     0.1046     0.9895     0.9367     0.0528
 11 H      0.8811     1.0000     0.1189     0.9800     0.9328     0.0472
 12 H      0.8965     1.0000     0.1035     0.9770     0.9236     0.0534
 13 H      0.8785     1.0000     0.1215     0.9704     0.9179     0.0524
 14 H      0.8792     1.0000     0.1208     0.9689     0.9165     0.0524
 15 C      6.1878     6.0000    -0.1878     3.9619     3.6396     0.3223
 16 C      6.2475     6.0000    -0.2475     4.0004     3.6785     0.3218
 17 C      6.1912     6.0000    -0.1912     3.9636     3.6540     0.3096
 18 C      6.1972     6.0000    -0.1972     4.0127     3.7074     0.3053
 19 C      6.2724     6.0000    -0.2724     3.9816     3.6526     0.3290
 20 H      0.8876     1.0000     0.1124     0.9779     0.9236     0.0543
 21 H      0.8806     1.0000     0.1194     0.9770     0.9263     0.0507
 22 H      0.8890     1.0000     0.1110     0.9770     0.9267     0.0503
 23 H      0.8880     1.0000     0.1120     0.9743     0.9209     0.0534
 24 H      0.8952     1.0000     0.1048     0.9800     0.9302     0.0499
 25 H      0.8889     1.0000     0.1111     0.9761     0.9231     0.0530
 26 H      0.8933     1.0000     0.1067     0.9784     0.9292     0.0492
 27 H      0.8836     1.0000     0.1164     0.9811     0.9342     0.0469
 28 H      0.8973     1.0000     0.1027     0.9799     0.9246     0.0552
 29 H      0.9025     1.0000     0.0975     0.9839     0.9282     0.0557
 30 C      6.2580     6.0000    -0.2580     3.9842     3.6598     0.3244
 31 C      6.1926     6.0000    -0.1926     3.9973     3.6787     0.3186
 32 C      6.2309     6.0000    -0.2309     3.9785     3.6621     0.3165
 33 C      6.1759     6.0000    -0.1759     3.9670     3.6605     0.3065
 34 C      6.2469     6.0000    -0.2469     3.9855     3.6587     0.3268
 35 H      0.8913     1.0000     0.1087     0.9775     0.9263     0.0512
 36 H      0.8784     1.0000     0.1216     0.9746     0.9234     0.0512
 37 H      0.8876     1.0000     0.1124     0.9840     0.9338     0.0502
 38 H      0.8884     1.0000     0.1116     0.9817     0.9315     0.0502
 39 H      0.8978     1.0000     0.1022     0.9776     0.9254     0.0522
 40 H      0.8896     1.0000     0.1104     0.9771     0.9256     0.0515
 41 H      0.8938     1.0000     0.1062     0.9814     0.9310     0.0504
 42 H      0.8980     1.0000     0.1020     0.9800     0.9288     0.0512
 43 H      0.8900     1.0000     0.1100     0.9767     0.9228     0.0539
 44 H      0.8804     1.0000     0.1196     0.9752     0.9233     0.0519
 45 C      6.2222     6.0000    -0.2222     4.0029     3.6886     0.3142
 46 C      6.2036     6.0000    -0.2036     3.9470     3.6289     0.3180
 47 C      6.2253     6.0000    -0.2253     3.9786     3.6602     0.3183
 48 C      6.1702     6.0000    -0.1702     3.9923     3.6804     0.3120
 49 C      6.2297     6.0000    -0.2297     4.0350     3.7206     0.3143
 50 H      0.8884     1.0000     0.1116     0.9791     0.9289     0.0503
 51 H      0.8865     1.0000     0.1135     0.9749     0.9263     0.0486
 52 H      0.9457     1.0000     0.0543     1.0196     0.9648     0.0548
 53 H      0.8882     1.0000     0.1118     0.9791     0.9273     0.0518
 54 H      0.8996     1.0000     0.1004     0.9795     0.9284     0.0510
 55 H      0.8851     1.0000     0.1149     0.9779     0.9272     0.0507
 56 H      0.8943     1.0000     0.1057     0.9786     0.9297     0.0489
 57 H      0.8930     1.0000     0.1070     0.9795     0.9247     0.0548
 58 H      0.8987     1.0000     0.1013     0.9754     0.9234     0.0521
 59 H      0.8771     1.0000     0.1229     0.9748     0.9265     0.0483
 60 C      6.2119     6.0000    -0.2119     3.9783     3.6605     0.3178
 61 C      6.2026     6.0000    -0.2026     3.9965     3.6848     0.3117
 62 C      6.2076     6.0000    -0.2076     3.9922     3.6760     0.3162
 63 C      6.2458     6.0000    -0.2458     3.9820     3.6636     0.3184
 64 C      6.2002     6.0000    -0.2002     4.0099     3.7052     0.3047
 65 H      0.9213     1.0000     0.0787     0.9928     0.9372     0.0556
 66 H      0.8911     1.0000     0.1089     0.9740     0.9225     0.0515
 67 H      0.8954     1.0000     0.1046     0.9838     0.9348     0.0490
 68 H      0.8926     1.0000     0.1074     0.9828     0.9308     0.0520
 69 H      0.8891     1.0000     0.1109     0.9818     0.9325     0.0493
 70 H      0.8911     1.0000     0.1089     0.9831     0.9334     0.0497
 71 H      0.8871     1.0000     0.1129     0.9752     0.9260     0.0491
 72 H      0.8873     1.0000     0.1127     0.9743     0.9212     0.0530
 73 H      0.8870     1.0000     0.1130     0.9834     0.9368     0.0466
 74 H      0.8909     1.0000     0.1091     0.9734     0.9221     0.0513
 75 C      6.2722     6.0000    -0.2722     4.0148     3.6861     0.3287
 76 C      6.1746     6.0000    -0.1746     3.9748     3.6551     0.3197
 77 C      6.2492     6.0000    -0.2492     3.9487     3.6168     0.3319
 78 C      6.2158     6.0000    -0.2158     3.9497     3.6256     0.3241
 79 C      6.2048     6.0000    -0.2048     3.9910     3.6746     0.3164
 80 H      0.8730     1.0000     0.1270     0.9728     0.9204     0.0524
 81 H      0.8840     1.0000     0.1160     0.9743     0.9225     0.0518
 82 H      0.8821     1.0000     0.1179     0.9796     0.9295     0.0500
 83 H      0.8909     1.0000     0.1091     0.9831     0.9322     0.0509
 84 H      0.8939     1.0000     0.1061     0.9746     0.9193     0.0553
 85 H      0.9021     1.0000     0.0979     0.9812     0.9272     0.0541
 86 H      0.8886     1.0000     0.1114     0.9808     0.9282     0.0526
 87 H      0.9017     1.0000     0.0983     0.9972     0.9456     0.0516
 88 H      0.8802     1.0000     0.1198     0.9807     0.9337     0.0470
 89 H      0.8871     1.0000     0.1129     0.9758     0.9263     0.0495

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9010 B(  0-C ,  4-C ) :   0.9121 B(  0-C ,  5-H ) :   0.9438 
B(  0-C ,  6-H ) :   0.9348 B(  1-C ,  2-C ) :   0.9359 B(  1-C ,  7-H ) :   0.9531 
B(  1-C ,  8-H ) :   0.9320 B(  2-C ,  3-C ) :   0.9045 B(  2-C ,  9-H ) :   0.9364 
B(  2-C , 10-H ) :   0.9408 B(  3-C ,  4-C ) :   0.9195 B(  3-C , 11-H ) :   0.9389 
B(  3-C , 12-H ) :   0.9438 B(  4-C , 13-H ) :   0.9219 B(  4-C , 14-H ) :   0.9378 
B( 15-C , 16-C ) :   0.9180 B( 15-C , 19-C ) :   0.9110 B( 15-C , 20-H ) :   0.9301 
B( 15-C , 21-H ) :   0.9378 B( 16-C , 17-C ) :   0.9052 B( 16-C , 22-H ) :   0.9482 
B( 16-C , 23-H ) :   0.9262 B( 17-C , 18-C ) :   0.9304 B( 17-C , 24-H ) :   0.9540 
B( 17-C , 25-H ) :   0.9293 B( 18-C , 19-C ) :   0.9056 B( 18-C , 26-H ) :   0.9450 
B( 18-C , 27-H ) :   0.9429 B( 19-C , 28-H ) :   0.9414 B( 19-C , 29-H ) :   0.9295 
B( 30-C , 31-C ) :   0.9259 B( 30-C , 34-C ) :   0.8981 B( 30-C , 35-H ) :   0.9418 
B( 30-C , 36-H ) :   0.9333 B( 31-C , 32-C ) :   0.9179 B( 31-C , 37-H ) :   0.9329 
B( 31-C , 38-H ) :   0.9316 B( 32-C , 33-C ) :   0.9135 B( 32-C , 39-H ) :   0.9401 
B( 32-C , 40-H ) :   0.9358 B( 33-C , 34-C ) :   0.9238 B( 33-C , 41-H ) :   0.9388 
B( 33-C , 42-H ) :   0.9352 B( 34-C , 43-H ) :   0.9333 B( 34-C , 44-H ) :   0.9339 
B( 45-C , 46-C ) :   0.8993 B( 45-C , 49-C ) :   0.9347 B( 45-C , 50-H ) :   0.9418 
B( 45-C , 51-H ) :   0.9461 B( 46-C , 47-C ) :   0.8866 B( 46-C , 52-H ) :   0.9555 
B( 46-C , 53-H ) :   0.9361 B( 47-C , 48-C ) :   0.9237 B( 47-C , 54-H ) :   0.9442 
B( 47-C , 55-H ) :   0.9354 B( 48-C , 49-C ) :   0.9297 B( 48-C , 56-H ) :   0.9483 
B( 48-C , 57-H ) :   0.9260 B( 49-C , 58-H ) :   0.9459 B( 49-C , 59-H ) :   0.9376 
B( 60-C , 61-C ) :   0.9134 B( 60-C , 64-C ) :   0.9202 B( 60-C , 65-H ) :   0.9373 
B( 60-C , 66-H ) :   0.9342 B( 61-C , 62-C ) :   0.9200 B( 61-C , 67-H ) :   0.9447 
B( 61-C , 68-H ) :   0.9422 B( 62-C , 63-C ) :   0.9099 B( 62-C , 69-H ) :   0.9421 
B( 62-C , 70-H ) :   0.9427 B( 63-C , 64-C ) :   0.9190 B( 63-C , 71-H ) :   0.9456 
B( 63-C , 72-H ) :   0.9359 B( 64-C , 73-H ) :   0.9469 B( 64-C , 74-H ) :   0.9395 
B( 75-C , 76-C ) :   0.9225 B( 75-C , 79-C ) :   0.9104 B( 75-C , 80-H ) :   0.9313 
B( 75-C , 81-H ) :   0.9379 B( 76-C , 77-C ) :   0.8950 B( 76-C , 82-H ) :   0.9363 
B( 76-C , 83-H ) :   0.9418 B( 77-C , 78-C ) :   0.8928 B( 77-C , 84-H ) :   0.9330 
B( 77-C , 85-H ) :   0.9413 B( 78-C , 79-C ) :   0.8994 B( 78-C , 86-H ) :   0.9343 
B( 78-C , 87-H ) :   0.9466 B( 79-C , 88-H ) :   0.9461 B( 79-C , 89-H ) :   0.9474 



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

Total time                : 1790.055 sec
Integral trafo            :   20.972 sec (  1.2%)
FC preparation            :   40.661 sec (  2.3%)
I/O of integrals          :    0.590 sec (  0.0%)
K(i,j) Operators          :  100.920 sec (  5.6%)
T(i,j) pair energies      :    8.803 sec (  0.5%)
V-calculation             :    0.140 sec (  0.0%)
V**(-1/2)                 :    0.970 sec (  0.1%)
Gamma(ia|P)               :   92.754 sec (  5.2%)
Gamma-Trafo               :    6.734 sec (  0.4%)
D(virtual)                :    2.764 sec (  0.2%)
D(internal)               :  279.816 sec ( 15.6%)
W(virtual)                :    5.541 sec (  0.3%)
W(internal)               :  545.518 sec ( 30.5%)
L(virtual)                :   89.250 sec (  5.0%)
L(internal)               :    3.336 sec (  0.2%)
G(D)                      :   22.267 sec (  1.2%)
G(Z)                      :   23.227 sec (  1.3%)
Z-Vector Solution         :   66.992 sec (  3.7%)
3-Index Derivative        :  119.458 sec (  6.7%)
2-Index Derivative        :    1.199 sec (  0.1%)
Separable Gradient (RIJ)  :   23.812 sec (  1.3%)
Separable Gradient (COSX) :  178.748 sec ( 10.0%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.246244332 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.01188945   0.01721362   0.02188656
  1:  -0.03201088   0.00187706  -0.03513791
  2:  -0.00133960  -0.00213610   0.00865685
  3:  -0.01774217   0.02662594   0.04085285
  4:  -0.02827544   0.01409746  -0.04951449
  5:  -0.00265531  -0.01180730  -0.00070054
  6:   0.00517809  -0.01652273  -0.00250412
  7:   0.04048372   0.01171131   0.00704363
  8:   0.00484853  -0.01236535   0.00606889
  9:   0.01856622   0.00317146  -0.00138021
 10:  -0.00188198  -0.00576267   0.00052424
 11:   0.01009412  -0.02235343  -0.01328826
 12:   0.00172657   0.00079011  -0.01359383
 13:   0.01132264  -0.00181729   0.02075284
 14:   0.00503220  -0.00455670   0.00757094
 15:   0.03208126   0.01729539  -0.02307976
 16:   0.00357475   0.01068835  -0.04022936
 17:   0.01554320   0.05042208   0.01189491
 18:   0.02346536  -0.04198997  -0.00870910
 19:  -0.03545743  -0.02903881  -0.01818456
 20:  -0.00270554  -0.02133506   0.02493684
 21:  -0.00400712  -0.00125928  -0.01119247
 22:  -0.00226343  -0.01082870  -0.00477292
 23:  -0.02400081  -0.00660487   0.00900081
 24:  -0.01205073  -0.00362486   0.03717554
 25:  -0.00403825  -0.01773907  -0.00550931
 26:  -0.01040969  -0.00254779   0.01592187
 27:  -0.01106248   0.03780099  -0.01060254
 28:   0.01288546   0.02194845   0.00036822
 29:   0.01752797  -0.00394368   0.02309604
 30:   0.01040683   0.01119917  -0.00512020
 31:   0.03694349   0.00316092   0.02540163
 32:  -0.02069111  -0.03051254  -0.02167255
 33:   0.00652700   0.03483779   0.01517278
 34:  -0.01204411  -0.00851964   0.02894085
 35:  -0.00011601  -0.00257524   0.00376380
 36:   0.00173395  -0.00067851  -0.00769696
 37:  -0.01423162   0.00493917  -0.01325878
 38:  -0.00455447  -0.01395894  -0.00265681
 39:  -0.01590026  -0.00127541  -0.00612743
 40:  -0.00617100  -0.00643498   0.00460537
 41:   0.00803598   0.01699877   0.00283471
 42:   0.00809239   0.00079862   0.00953827
 43:  -0.00797568   0.00509546  -0.02376544
 44:   0.00930357  -0.01343902  -0.00939901
 45:   0.00286457  -0.02582021   0.03126445
 46:  -0.03548667   0.02490734   0.01545957
 47:   0.04048599  -0.01215920   0.00650303
 48:  -0.02002252  -0.00609773   0.04205175
 49:  -0.01446262   0.00351671  -0.04353439
 50:   0.00915443   0.00305748   0.01144294
 51:   0.00852737   0.01558712  -0.01782035
 52:  -0.00044098   0.00226326  -0.04127024
 53:  -0.00105311  -0.01216031   0.02373280
 54:  -0.00724830  -0.00153679  -0.01528449
 55:  -0.00010902   0.00134709   0.01247244
 56:  -0.01743550   0.00717383  -0.01847293
 57:   0.02304557   0.00268346  -0.03167424
 58:  -0.00085492   0.00211608  -0.00088176
 59:   0.01328835  -0.00217138   0.02908948
 60:   0.00151872   0.02841157  -0.03320540
 61:  -0.00176366  -0.03784173  -0.00466195
 62:   0.03424995   0.01267563  -0.01451027
 63:  -0.01543197  -0.02058984  -0.01002501
 64:  -0.04030863  -0.02616492  -0.03372212
 65:   0.00811118  -0.00653216   0.02146645
 66:   0.00647801  -0.00640378  -0.00391092
 67:  -0.01898766   0.01780253   0.00654884
 68:  -0.00584632   0.01174183   0.00711658
 69:  -0.00429852  -0.00837723   0.00749831
 70:  -0.01035001  -0.00894657  -0.00346405
 71:   0.01363774   0.00940102   0.04199870
 72:  -0.01016757   0.01761190  -0.01192549
 73:   0.05056908   0.01038829   0.03865258
 74:  -0.00777347   0.00754206  -0.00837589
 75:  -0.01102931   0.01178274  -0.01342989
 76:   0.01472670   0.01670510  -0.02918031
 77:  -0.03170665  -0.00142943   0.02955347
 78:  -0.00546097  -0.00968654   0.00764951
 79:   0.03500134   0.01398758   0.06997038
 80:   0.01047911   0.02200092   0.01546936
 81:  -0.00706165   0.01235849   0.00242907
 82:   0.00402237  -0.01539257   0.00085778
 83:  -0.00786433  -0.01319353   0.00592394
 84:   0.02052861  -0.01505733  -0.01123509
 85:  -0.00740821   0.00428505  -0.01924358
 86:   0.00464542  -0.01610585  -0.00061921
 87:   0.00919278  -0.00021686  -0.01324422
 88:  -0.04524696   0.00000165  -0.03558596
 89:   0.01757910  -0.01097284  -0.00954079

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.307132
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.2 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.246244332270
-------------------------   --------------------


                            ***************************************
                            *     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  = (44.164650, 36.909169 30.399262)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.03689       0.53627      -0.08676
Nuclear contribution   :     -0.13657      -0.50610       0.08837
                        -----------------------------------------
Total Dipole Moment    :     -0.09968       0.03017       0.00160
                        -----------------------------------------
Magnitude (a.u.)       :      0.10415
Magnitude (Debye)      :      0.26474



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003696     0.001928     0.001728 
Rotational constants in MHz :   110.814050    57.811217    51.789868 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.061607    -0.014549     0.082709 
x,y,z [Debye]:    -0.156593    -0.036981     0.210229 

 

                         *** 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  = (44.164650, 36.909169 30.399262)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.03656       0.53454      -0.08674
Nuclear contribution   :     -0.13657      -0.50610       0.08837
                        -----------------------------------------
Total Dipole Moment    :     -0.10001       0.02843       0.00162
                        -----------------------------------------
Magnitude (a.u.)       :      0.10399
Magnitude (Debye)      :      0.26432



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003696     0.001928     0.001728 
Rotational constants in MHz :   110.814050    57.811217    51.789868 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.062875    -0.014763     0.081499 
x,y,z [Debye]:    -0.159816    -0.037524     0.207155 

 

                           *** 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  = (44.164650, 36.909169 30.399262)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.04176       0.51504      -0.07537
Nuclear contribution   :     -0.13657      -0.50610       0.08837
                        -----------------------------------------
Total Dipole Moment    :     -0.09481       0.00894       0.01299
                        -----------------------------------------
Magnitude (a.u.)       :      0.09611
Magnitude (Debye)      :      0.24429



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003696     0.001928     0.001728 
Rotational constants in MHz :   110.814050    57.811217    51.789868 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.072421    -0.004580     0.063017 
x,y,z [Debye]:    -0.184080    -0.011641     0.160177 

 

Timings for individual modules:

Sum of individual times         ...     2038.994 sec (=  33.983 min)
GTO integral calculation        ...        5.485 sec (=   0.091 min)   0.3 %
SCF iterations                  ...      239.923 sec (=   3.999 min)  11.8 %
MP2 module                      ...     1793.586 sec (=  29.893 min)  88.0 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 5 seconds 322 msec
