
                                 *****************
                                 * O   R   C   A *
                                 *****************

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                                     ,,################,,,,,                         
                               ,,#################################,,                 
                          ,,##########################################,,             
                       ,#########################################, ''#####,          
                    ,#############################################,,   '####,        
                  ,##################################################,,,,####,       
                ,###########''''           ''''###############################       
              ,#####''   ,,,,##########,,,,          '''####'''          '####       
            ,##' ,,,,###########################,,,                        '##       
           ' ,,###''''                  '''############,,,                           
         ,,##''                                '''############,,,,        ,,,,,,###''
      ,#''                                            '''#######################'''  
     '                                                          ''''####''''         
             ,#######,   #######,   ,#######,      ##                                
            ,#'     '#,  ##    ##  ,#'     '#,    #''#        ######   ,####,        
            ##       ##  ##   ,#'  ##            #'  '#       #        #'  '#        
            ##       ##  #######   ##           ,######,      #####,   #    #        
            '#,     ,#'  ##    ##  '#,     ,#' ,#      #,         ##   #,  ,#        
             '#######'   ##     ##  '#######'  #'      '#     #####' # '####'        



                  #######################################################
                  #                        -***-                        #
                  #          Department of theory and spectroscopy      #
                  #    Directorship and core code : Frank Neese         #
                  #        Max Planck Institute fuer Kohlenforschung    #
                  #                Kaiser Wilhelm Platz 1               #
                  #                 D-45470 Muelheim/Ruhr               #
                  #                      Germany                        #
                  #                                                     #
                  #                  All rights reserved                #
                  #                        -***-                        #
                  #######################################################


                         Program Version 5.0.3 -  RELEASE  -


 With contributions from (in alphabetic order):
   Daniel Aravena         : Magnetic Suceptibility
   Michael Atanasov       : Ab Initio Ligand Field Theory (pilot matlab implementation)
   Alexander A. Auer      : GIAO ZORA, VPT2 properties, NMR spectrum
   Ute Becker             : Parallelization
   Giovanni Bistoni       : ED, misc. LED, open-shell LED, HFLD
   Martin Brehm           : Molecular dynamics
   Dmytro Bykov           : SCF Hessian
   Vijay G. Chilkuri      : MRCI spin determinant printing, contributions to CSF-ICE
   Dipayan Datta          : RHF DLPNO-CCSD density
   Achintya Kumar Dutta   : EOM-CC, STEOM-CC
   Dmitry Ganyushin       : Spin-Orbit,Spin-Spin,Magnetic field MRCI
   Miquel Garcia          : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme
   Yang Guo               : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
   Andreas Hansen         : Spin unrestricted coupled pair/coupled cluster methods
   Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals
   Lee Huntington         : MR-EOM, pCC
   Robert Izsak           : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
   Marcus Kettner         : VPT2
   Christian Kollmar      : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K
   Simone Kossmann        : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
   Martin Krupicka        : Initial AUTO-CI
   Lucas Lang             : DCDCAS
   Marvin Lechner         : AUTO-CI (C++ implementation), FIC-MRCC
   Dagmar Lenk            : GEPOL surface, SMD
   Dimitrios Liakos       : Extrapolation schemes; Compound Job, initial MDCI parallelization
   Dimitrios Manganas     : Further ROCIS development; embedding schemes
   Dimitrios Pantazis     : SARC Basis sets
   Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
   Taras Petrenko         : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
   Peter Pinski           : DLPNO-MP2, DLPNO-MP2 Gradient
   Christoph Reimann      : Effective Core Potentials
   Marius Retegan         : Local ZFS, SOC
   Christoph Riplinger    : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
   Tobias Risthaus        : Range-separated hybrids, TD-DFT gradient, RPA, STAB
   Michael Roemelt        : Original ROCIS implementation
   Masaaki Saitow         : Open-shell DLPNO-CCSD energy and density
   Barbara Sandhoefer     : DKH picture change effects
   Avijit Sen             : IP-ROCIS
   Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
   Bernardo de Souza      : ESD, SOC TD-DFT
   Georgi Stoychev        : AutoAux, RI-MP2 NMR, DLPNO-MP2 response
   Willem Van den Heuvel  : Paramagnetic NMR
   Boris Wezisla          : Elementary symmetry handling
   Frank Wennmohs         : Technical directorship


 We gratefully acknowledge several colleagues who have allowed us to
 interface, adapt or use parts of their codes:
   Stefan Grimme, W. Hujo, H. Kruse, P. Pracht,  : VdW corrections, initial TS optimization,
                  C. Bannwarth, S. Ehlert          DFT functionals, gCP, sTDA/sTD-DF
   Ed Valeev, F. Pavosevic, A. Kumar             : LibInt (2-el integral package), F12 methods
   Garnet Chan, S. Sharma, J. Yang, R. Olivares  : DMRG
   Ulf Ekstrom                                   : XCFun DFT Library
   Mihaly Kallay                                 : mrcc  (arbitrary order and MRCC methods)
   Jiri Pittner, Ondrej Demel                    : Mk-CCSD
   Frank Weinhold                                : gennbo (NPA and NBO analysis)
   Christopher J. Cramer and Donald G. Truhlar   : smd solvation model
   Lars Goerigk                                  : TD-DFT with DH, B97 family of functionals
   V. Asgeirsson, H. Jonsson                     : NEB implementation
   FAccTs GmbH                                   : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
                                                   MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
                                                   LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
                                                   nearIR, NL-DFT gradient (VV10), updates on ESD,
                                                   ML-optimized integration grids
   S Lehtola, MJT Oliveira, MAL Marques          : LibXC Library
   Liviu Ungur et al                             : ANISO software


 Your calculation uses the libint2 library for the computation of 2-el integrals
 For citations please refer to: http://libint.valeyev.net

 Your ORCA version has been built with support for libXC version: 5.1.0
 For citations please refer to: https://tddft.org/programs/libxc/

 This ORCA versions uses:
   CBLAS   interface :  Fast vector & matrix operations
   LAPACKE interface :  Fast linear algebra routines
   SCALAPACK package :  Parallel linear algebra routines
   Shared memory     :  Shared parallel matrices
   BLAS/LAPACK       :  OpenBLAS 0.3.15  USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED
        Core in use  :  SkylakeX
   Copyright (c) 2011-2014, The OpenBLAS Project


================================================================================

----- Orbital basis set information -----
Your calculation utilizes the basis: def2-TZVP
   F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).

----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
   F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).

----- AuxC basis set information -----
Your calculation utilizes the auxiliary basis: def2-TZVP/C
  H-La, Hf-Rn : A. Hellweg, C. Hattig, S. Hofener and W. Klopper, Theor. Chem. Acc. 117, 587 (2007).
        Ce-Lu : J. Chmela and M. E. Harding, Mol. Phys. (2018).

================================================================================
                                        WARNINGS
                       Please study these warnings very carefully!
================================================================================


WARNING: The frozen-core approximation for MP2-gradient calculations is turned on by default.

WARNING: Post HF methods need fully converged wavefunctions
  ===> : Setting SCFConvForced true
         You can overwrite this default with %scf ConvForced false 


INFO   : the flag for use of the SHARK integral package has been found!

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  22.6  18.43  23.06  #1
| 14>   C  23.22  18.82  21.72  #2
| 15>   C  22.71  17.68  20.69  #3
| 16>   C  21.67  16.8  21.41  #4
| 17>   C  21.67  17.21  22.9  #5
| 18>   H  22.02  19.27  23.47  #6
| 19>   H  23.33  18.28  23.9  #7
| 20>   H  24.36  18.83  21.8  #8
| 21>   H  23.01  19.82  21.44  #9
| 22>   H  23.59  17.14  20.35  #10
| 23>   H  22.31  18.17  19.75  #11
| 24>   H  21.91  15.71  21.26  #12
| 25>   H  20.75  16.85  20.97  #13
| 26>   H  21.96  16.45  23.64  #14
| 27>   H  20.71  17.48  23.34  #15
| 28>   C  16.78  16.83  23.16  #16
| 29>   C  16.09  17.13  21.84  #17
| 30>   C  16.53  16.06  20.79  #18
| 31>   C  17.55  15.11  21.42  #19
| 32>   C  17.83  15.63  22.92  #20
| 33>   H  16.08  16.56  23.99  #21
| 34>   H  17.26  17.74  23.59  #22
| 35>   H  16.42  18.08  21.43  #23
| 36>   H  15.02  17.26  21.89  #24
| 37>   H  16.96  16.55  19.96  #25
| 38>   H  15.72  15.58  20.4  #26
| 39>   H  18.49  15.26  20.96  #27
| 40>   H  17.23  14.07  21.42  #28
| 41>   H  18.83  15.99  23.07  #29
| 42>   H  17.71  14.9  23.7  #30
| 43>   C  19.64  22  22.13  #31
| 44>   C  20.36  21.69  20.8  #32
| 45>   C  19.94  20.36  20.17  #33
| 46>   C  18.66  19.89  20.95  #34
| 47>   C  18.35  21.08  21.93  #35
| 48>   H  19.43  23.08  22.2  #36
| 49>   H  20.3  21.71  22.98  #37
| 50>   H  21.43  21.74  21  #38
| 51>   H  20.07  22.51  20.18  #39
| 52>   H  20.71  19.67  20.28  #40
| 53>   H  19.82  20.55  19.09  #41
| 54>   H  18.83  18.96  21.52  #42
| 55>   H  17.77  19.68  20.35  #43
| 56>   H  18.06  20.6  22.87  #44
| 57>   H  17.43  21.64  21.74  #45
| 58>   C  19.76  11.75  26.45  #46
| 59>   C  20.88  10.7  26.23  #47
| 60>   C  22.03  11.53  25.55  #48
| 61>   C  21.88  13.02  25.93  #49
| 62>   C  20.4  13.19  26.1  #50
| 63>   H  19.39  11.68  27.47  #51
| 64>   H  18.85  11.52  25.81  #52
| 65>   H  20.53  9.81  25.73  #53
| 66>   H  21.28  10.29  27.23  #54
| 67>   H  21.89  11.37  24.45  #55
| 68>   H  23.07  11.13  25.68  #56
| 69>   H  22.2  13.66  25.13  #57
| 70>   H  22.48  13.15  26.84  #58
| 71>   H  19.79  13.49  25.23  #59
| 72>   H  20.21  13.93  26.86  #60
| 73>   C  19.68  17.33  26.34  #61
| 74>   C  18.53  16.97  27.29  #62
| 75>   C  17.8  18.23  27.64  #63
| 76>   C  18.16  19.2  26.43  #64
| 77>   C  19.58  18.81  25.98  #65
| 78>   H  19.93  16.7  25.45  #66
| 79>   H  20.58  17.32  26.91  #67
| 80>   H  18.96  16.37  28.07  #68
| 81>   H  17.81  16.37  26.89  #69
| 82>   H  18.24  18.63  28.59  #70
| 83>   H  16.71  18.15  27.76  #71
| 84>   H  18.12  20.21  26.85  #72
| 85>   H  17.3  19.15  25.7  #73
| 86>   H  20.36  19.31  26.5  #74
| 87>   H  19.73  19.23  24.96  #75
| 88>   C  11.53  16.8  22.33  #76
| 89>   C  11.31  15.76  21.31  #77
| 90>   C  10.8  16.42  20.05  #78
| 91>   C  11.37  17.85  20.1  #79
| 92>   C  11.67  18.08  21.57  #80
| 93>   H  12.33  16.59  23.09  #81
| 94>   H  10.62  16.79  22.97  #82
| 95>   H  10.82  14.88  21.7  #83
| 96>   H  12.29  15.37  20.98  #84
| 97>   H  9.7  16.5  19.85  #85
| 98>   H  11.27  15.84  19.26  #86
| 99>   H  10.66  18.59  19.81  #87
|100>   H  12.24  17.92  19.4  #88
|101>   H  11.01  18.91  21.94  #89
|102>   H  12.65  18.51  21.78  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     22.600000   18.430000   23.060000
  C     23.220000   18.820000   21.720000
  C     22.710000   17.680000   20.690000
  C     21.670000   16.800000   21.410000
  C     21.670000   17.210000   22.900000
  H     22.020000   19.270000   23.470000
  H     23.330000   18.280000   23.900000
  H     24.360000   18.830000   21.800000
  H     23.010000   19.820000   21.440000
  H     23.590000   17.140000   20.350000
  H     22.310000   18.170000   19.750000
  H     21.910000   15.710000   21.260000
  H     20.750000   16.850000   20.970000
  H     21.960000   16.450000   23.640000
  H     20.710000   17.480000   23.340000
  C     16.780000   16.830000   23.160000
  C     16.090000   17.130000   21.840000
  C     16.530000   16.060000   20.790000
  C     17.550000   15.110000   21.420000
  C     17.830000   15.630000   22.920000
  H     16.080000   16.560000   23.990000
  H     17.260000   17.740000   23.590000
  H     16.420000   18.080000   21.430000
  H     15.020000   17.260000   21.890000
  H     16.960000   16.550000   19.960000
  H     15.720000   15.580000   20.400000
  H     18.490000   15.260000   20.960000
  H     17.230000   14.070000   21.420000
  H     18.830000   15.990000   23.070000
  H     17.710000   14.900000   23.700000
  C     19.640000   22.000000   22.130000
  C     20.360000   21.690000   20.800000
  C     19.940000   20.360000   20.170000
  C     18.660000   19.890000   20.950000
  C     18.350000   21.080000   21.930000
  H     19.430000   23.080000   22.200000
  H     20.300000   21.710000   22.980000
  H     21.430000   21.740000   21.000000
  H     20.070000   22.510000   20.180000
  H     20.710000   19.670000   20.280000
  H     19.820000   20.550000   19.090000
  H     18.830000   18.960000   21.520000
  H     17.770000   19.680000   20.350000
  H     18.060000   20.600000   22.870000
  H     17.430000   21.640000   21.740000
  C     19.760000   11.750000   26.450000
  C     20.880000   10.700000   26.230000
  C     22.030000   11.530000   25.550000
  C     21.880000   13.020000   25.930000
  C     20.400000   13.190000   26.100000
  H     19.390000   11.680000   27.470000
  H     18.850000   11.520000   25.810000
  H     20.530000    9.810000   25.730000
  H     21.280000   10.290000   27.230000
  H     21.890000   11.370000   24.450000
  H     23.070000   11.130000   25.680000
  H     22.200000   13.660000   25.130000
  H     22.480000   13.150000   26.840000
  H     19.790000   13.490000   25.230000
  H     20.210000   13.930000   26.860000
  C     19.680000   17.330000   26.340000
  C     18.530000   16.970000   27.290000
  C     17.800000   18.230000   27.640000
  C     18.160000   19.200000   26.430000
  C     19.580000   18.810000   25.980000
  H     19.930000   16.700000   25.450000
  H     20.580000   17.320000   26.910000
  H     18.960000   16.370000   28.070000
  H     17.810000   16.370000   26.890000
  H     18.240000   18.630000   28.590000
  H     16.710000   18.150000   27.760000
  H     18.120000   20.210000   26.850000
  H     17.300000   19.150000   25.700000
  H     20.360000   19.310000   26.500000
  H     19.730000   19.230000   24.960000
  C     11.530000   16.800000   22.330000
  C     11.310000   15.760000   21.310000
  C     10.800000   16.420000   20.050000
  C     11.370000   17.850000   20.100000
  C     11.670000   18.080000   21.570000
  H     12.330000   16.590000   23.090000
  H     10.620000   16.790000   22.970000
  H     10.820000   14.880000   21.700000
  H     12.290000   15.370000   20.980000
  H      9.700000   16.500000   19.850000
  H     11.270000   15.840000   19.260000
  H     10.660000   18.590000   19.810000
  H     12.240000   17.920000   19.400000
  H     11.010000   18.910000   21.940000
  H     12.650000   18.510000   21.780000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   42.707811   34.827653   43.577085
   1 C     6.0000    0    12.011   43.879441   35.564646   41.044852
   2 C     6.0000    0    12.011   42.915681   33.410358   39.098434
   3 C     6.0000    0    12.011   40.950365   31.747399   40.459037
   4 C     6.0000    0    12.011   40.950365   32.522187   43.274728
   5 H     1.0000    0     1.008   41.611769   36.415023   44.351872
   6 H     1.0000    0     1.008   44.087311   34.544194   45.164455
   7 H     1.0000    0     1.008   46.033729   35.583543   41.196030
   8 H     1.0000    0     1.008   43.482598   37.454372   40.515728
   9 H     1.0000    0     1.008   44.578639   32.389906   38.455927
  10 H     1.0000    0     1.008   42.159790   34.336324   37.322091
  11 H     1.0000    0     1.008   41.403900   29.687598   40.175578
  12 H     1.0000    0     1.008   39.211817   31.841885   39.627557
  13 H     1.0000    0     1.008   41.498386   31.085995   44.673126
  14 H     1.0000    0     1.008   39.136228   33.032413   44.106208
  15 C     6.0000    0    12.011   31.709605   31.804091   43.766057
  16 C     6.0000    0    12.011   30.405693   32.371009   41.271619
  17 C     6.0000    0    12.011   31.237173   30.349002   39.287406
  18 C     6.0000    0    12.011   33.164694   28.553762   40.477934
  19 C     6.0000    0    12.011   33.693817   29.536419   43.312523
  20 H     1.0000    0     1.008   30.386796   31.293865   45.334530
  21 H     1.0000    0     1.008   32.616673   33.523742   44.578639
  22 H     1.0000    0     1.008   31.029303   34.166249   40.496831
  23 H     1.0000    0     1.008   28.383687   32.616673   41.366105
  24 H     1.0000    0     1.008   32.049755   31.274968   37.718934
  25 H     1.0000    0     1.008   29.706495   29.441933   38.550413
  26 H     1.0000    0     1.008   34.941036   28.837221   39.608660
  27 H     1.0000    0     1.008   32.559981   26.588447   40.477934
  28 H     1.0000    0     1.008   35.583543   30.216721   43.595982
  29 H     1.0000    0     1.008   33.467050   28.156919   44.786509
  30 C     6.0000    0    12.011   37.114221   41.573975   41.819639
  31 C     6.0000    0    12.011   38.474824   40.988160   39.306304
  32 C     6.0000    0    12.011   37.681139   38.474824   38.115776
  33 C     6.0000    0    12.011   35.262290   37.586653   39.589763
  34 C     6.0000    0    12.011   34.676475   39.835427   41.441694
  35 H     1.0000    0     1.008   36.717379   43.614879   41.951920
  36 H     1.0000    0     1.008   38.361441   41.025954   43.425907
  37 H     1.0000    0     1.008   40.496831   41.082646   39.684249
  38 H     1.0000    0     1.008   37.926804   42.537735   38.134673
  39 H     1.0000    0     1.008   39.136228   37.170913   38.323646
  40 H     1.0000    0     1.008   37.454372   38.833872   36.074872
  41 H     1.0000    0     1.008   35.583543   35.829207   40.666906
  42 H     1.0000    0     1.008   33.580433   37.189810   38.455927
  43 H     1.0000    0     1.008   34.128454   38.928358   43.218037
  44 H     1.0000    0     1.008   32.937927   40.893674   41.082646
  45 C     6.0000    0    12.011   37.340988   22.204282   49.983256
  46 C     6.0000    0    12.011   39.457482   20.220070   49.567516
  47 C     6.0000    0    12.011   41.630667   21.788542   48.282503
  48 C     6.0000    0    12.011   41.347208   24.604234   49.000599
  49 C     6.0000    0    12.011   38.550413   24.925488   49.321852
  50 H     1.0000    0     1.008   36.641790   22.072001   51.910777
  51 H     1.0000    0     1.008   35.621338   21.769645   48.773832
  52 H     1.0000    0     1.008   38.796078   18.538213   48.622653
  53 H     1.0000    0     1.008   40.213372   19.445282   51.457243
  54 H     1.0000    0     1.008   41.366105   21.486186   46.203804
  55 H     1.0000    0     1.008   43.595982   21.032652   48.528167
  56 H     1.0000    0     1.008   41.951920   25.813659   47.488818
  57 H     1.0000    0     1.008   42.481043   24.849899   50.720249
  58 H     1.0000    0     1.008   37.397680   25.492406   47.677790
  59 H     1.0000    0     1.008   38.191365   26.323885   50.758044
  60 C     6.0000    0    12.011   37.189810   32.748954   49.775386
  61 C     6.0000    0    12.011   35.016625   32.068652   51.570626
  62 C     6.0000    0    12.011   33.637125   34.449707   52.232030
  63 C     6.0000    0    12.011   34.317427   36.282742   49.945462
  64 C     6.0000    0    12.011   37.000838   35.545749   49.095085
  65 H     1.0000    0     1.008   37.662242   31.558426   48.093530
  66 H     1.0000    0     1.008   38.890564   32.730057   50.852530
  67 H     1.0000    0     1.008   35.829207   30.934817   53.044613
  68 H     1.0000    0     1.008   33.656022   30.934817   50.814736
  69 H     1.0000    0     1.008   34.468605   35.205598   54.027270
  70 H     1.0000    0     1.008   31.577324   34.298529   52.458797
  71 H     1.0000    0     1.008   34.241838   38.191365   50.739147
  72 H     1.0000    0     1.008   32.692262   36.188255   48.565962
  73 H     1.0000    0     1.008   38.474824   36.490612   50.077743
  74 H     1.0000    0     1.008   37.284297   36.339434   47.167564
  75 C     6.0000    0    12.011   21.788542   31.747399   42.197585
  76 C     6.0000    0    12.011   21.372803   29.782084   40.270064
  77 C     6.0000    0    12.011   20.409042   31.029303   37.889009
  78 C     6.0000    0    12.011   21.486186   33.731611   37.983495
  79 C     6.0000    0    12.011   22.053104   34.166249   40.761393
  80 H     1.0000    0     1.008   23.300323   31.350557   43.633776
  81 H     1.0000    0     1.008   20.068892   31.728502   43.407009
  82 H     1.0000    0     1.008   20.446837   28.119125   41.007057
  83 H     1.0000    0     1.008   23.224734   29.045091   39.646454
  84 H     1.0000    0     1.008   18.330343   31.180481   37.511064
  85 H     1.0000    0     1.008   21.297214   29.933262   36.396125
  86 H     1.0000    0     1.008   20.144481   35.130009   37.435475
  87 H     1.0000    0     1.008   23.130248   33.863892   36.660687
  88 H     1.0000    0     1.008   20.805885   35.734721   41.460591
  89 H     1.0000    0     1.008   23.905036   34.978831   41.158235

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.527121475194     0.00000000     0.00000000
 C      2   1   0     1.618826735633   104.51015774     0.00000000
 C      3   2   1     1.540908822741   108.51198563     7.84669105
 C      1   2   3     1.542368308803   110.84129704   355.63320017
 H      1   2   3     1.100045453606   110.24843335   234.91539164
 H      1   2   3     1.122942563090   115.24963767   123.22777628
 H      2   1   3     1.142847321386   110.23017583   240.18869724
 H      2   1   3     1.059481005021   113.10830576   126.72198264
 H      3   2   1     1.087014259336   107.08572148   244.20696622
 H      3   2   1     1.133004854359   109.54480965   132.06974512
 H      4   3   2     1.126143862923   110.28478398   228.51890415
 H      4   3   2     1.021028892833   112.26052274   117.35840283
 H      5   1   2     1.099681772150   108.53259775   128.10471832
 H      5   1   2     1.090000000000   107.05239898   232.47821299
 C     15   5   1     3.987455328903   144.04147019   150.90334993
 C     16  15   5     1.519374871452   117.04061728   301.05613263
 C     17  16  15     1.562369994592   108.70817063    70.51441768
 C     18  17  16     1.529640480636   109.65386535   357.52362324
 C     19  18  17     1.612079402511   107.38039338   357.36785678
 H     16  15   5     1.118838683636   128.49775930   128.62168221
 H     16  15   5     1.115078472575    54.92142657   202.52727139
 H     17  16  15     1.086047881081   111.26624312   315.29315790
 H     17  16  15     1.079027339783   115.71314509   199.08683596
 H     18  17  16     1.055414610473   108.98364764   237.17323554
 H     18  17  16     1.019117265088   110.84947636   123.32289654
 H     19  18  17     1.057213318115   109.00020279   247.82066946
 H     19  18  17     1.088117640699   113.42159233   120.45929764
 H     20  19  18     1.073359212939   113.58048670   246.33985681
 H     20  19  18     1.075034883155   115.89280901   126.91640510
 C      6   1   2     3.861722413639   137.34439396    39.67011084
 C     31   6   1     1.543826415113    82.50460284   338.34392862
 C     32  31   6     1.530424777635   113.65005858    74.01814760
 C     33  32  31     1.570891466652   106.21411605    12.20174808
 C     34  33  32     1.572450317180   104.10322088     4.69138625
 H     31   6   1     1.102451813006   141.99021395   225.45464078
 H     31   6   1     1.114540263965    35.55703937   199.40523170
 H     32  31   6     1.089678851772   106.89497995   309.11680387
 H     32  31   6     1.068129205668   102.66695922   193.63486514
 H     33  32  31     1.039759587597   109.26418445   252.83923962
 H     33  32  31     1.103131905078   106.45074091   137.19222267
 H     34  33  32     1.103947462518   112.51635868   245.32064220
 H     34  33  32     1.093709284956   116.62259412   124.87903718
 H     35  34  33     1.094577544078   104.80808217   220.66646548
 H     35  34  33     1.093663568013   116.42778194   112.86928537
 C     30  20  19     4.656984002549   146.99501361    94.85954609
 C     46  30  20     1.550902962793   133.79422956   320.68190025
 C     47  46  30     1.572831840980   103.41919971    50.03355543
 C     48  47  46     1.544991909364   109.36611435    24.52266781
 C     49  48  47     1.499399879952   103.47735416   329.21617697
 H     46  30  20     1.087290209650   116.59715195   142.59199733
 H     46  30  20     1.136045773726    56.74703568   232.39087067
 H     47  46  30     1.079166344916   112.94572251   281.13194983
 H     47  46  30     1.152432210588   111.61886460   165.90761617
 H     48  47  46     1.120357085933   104.93693820   264.75570924
 H     48  47  46     1.121828863954   116.07650374   155.09412394
 H     49  48  47     1.073312629200   111.27164230   213.32286458
 H     49  48  47     1.097724920005   105.36927668    90.99809402
 H     50  49  48     1.104083330188   119.13129896   269.43197400
 H     50  49  48     1.077636302284   109.38088349   147.70904263
 C     15   5   1     3.175436977803   130.94587286   274.54612141
 C     61  15   5     1.534470592745   147.04280501   222.70144090
 C     62  61  15     1.497664849023   108.21616852   261.44733919
 C     63  62  61     1.592042712995   102.98862516    22.80794902
 C     61  15   5     1.526433752247    75.67837665   119.89598818
 H     61  15   5     1.118704608018    37.10850174   287.20911790
 H     61  15   5     1.065363787633   103.40866827    21.76749128
 H     62  61  15     1.073918060189   106.29965739   131.67883155
 H     62  61  15     1.019019136229   115.12826661    17.33285711
 H     63  62  61     1.120758671615   107.87831740   266.77521886
 H     63  62  61     1.099499886312   116.58377505   144.05590099
 H     64  63  62     1.094577544078   105.20699879   208.69307100
 H     64  63  62     1.129158979064   106.98708080    97.22701879
 H     65  61  15     1.062449998823   107.02377102   252.76843934
 H     65  61  15     1.113238518917   124.96420762     8.46273474
 C     24  17  16     3.547576637650   164.94236051   296.80716794
 C     76  24  17     1.473227748856    98.77600147   296.95531108
 C     77  76  24     1.511059231136   108.62590119   262.43792965
 C     78  77  76     1.540227255959   104.68753437    27.35803988
 C     76  24  17     1.495192295325    74.56405185   193.24526572
 H     76  24  17     1.123254200971    53.66559678    53.23001222
 H     76  24  17     1.112564604866   151.30255789    85.22239518
 H     77  76  24     1.080092588624   113.13540847   126.20269226
 H     77  76  24     1.105169670232   108.87056104    12.50918014
 H     78  77  76     1.120892501536   120.74232566   266.02651958
 H     78  77  76     1.086922260330   103.12317516   143.60134919
 H     79  78  77     1.065739180100   112.90987525   222.55684482
 H     79  78  77     1.118838683636   108.99857664   102.89017372
 H     80  76  24     1.123120652468   114.21585745   224.00559641
 H     80  76  24     1.090596167241   108.89271133   334.78030286

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.885841361347     0.00000000     0.00000000
 C      2   1   0     3.059139188616   104.51015774     0.00000000
 C      3   2   1     2.911895672323   108.51198563     7.84669105
 C      1   2   3     2.914653701277   110.84129704   355.63320017
 H      1   2   3     2.078784642181   110.24843335   234.91539164
 H      1   2   3     2.122053908364   115.24963767   123.22777628
 H      2   1   3     2.159668450306   110.23017583   240.18869724
 H      2   1   3     2.002128943581   113.10830576   126.72198264
 H      3   2   1     2.054159253812   107.08572148   244.20696622
 H      3   2   1     2.141068883141   109.54480965   132.06974512
 H      4   3   2     2.128103488321   110.28478398   228.51890415
 H      4   3   2     1.929464982275   112.26052274   117.35840283
 H      5   1   2     2.078097383830   108.53259775   128.10471832
 H      5   1   2     2.059801485974   107.05239898   232.47821299
 C     15   5   1     7.535198542872   144.04147019   150.90334993
 C     16  15   5     2.871202401806   117.04061728   301.05613263
 C     17  16  15     2.952451409634   108.70817063    70.51441768
 C     18  17  16     2.890601591762   109.65386535   357.52362324
 C     19  18  17     3.046388576881   107.38039338   357.36785678
 H     16  15   5     2.114298700109   128.49775930   128.62168221
 H     16  15   5     2.107192930998    54.92142657   202.52727139
 H     17  16  15     2.052333063568   111.26624312   315.29315790
 H     17  16  15     2.039066163204   115.71314509   199.08683596
 H     18  17  16     1.994444571533   108.98364764   237.17323554
 H     18  17  16     1.925852529367   110.84947636   123.32289654
 H     19  18  17     1.997843636372   109.00020279   247.82066946
 H     19  18  17     2.056244342409   113.42159233   120.45929764
 H     20  19  18     2.028354955775   113.58048670   246.33985681
 H     20  19  18     2.031521513575   115.89280901   126.91640510
 C      6   1   2     7.297597767003   137.34439396    39.67011084
 C     31   6   1     2.917409122877    82.50460284   338.34392862
 C     32  31   6     2.892083698298   113.65005858    74.01814760
 C     33  32  31     2.968554658086   106.21411605    12.20174808
 C     34  33  32     2.971500458668   104.10322088     4.69138625
 H     31   6   1     2.083332002426   141.99021395   225.45464078
 H     31   6   1     2.106175864123    35.55703937   199.40523170
 H     32  31   6     2.059194603776   106.89497995   309.11680387
 H     32  31   6     2.018471674355   102.66695922   193.63486514
 H     33  32  31     1.964860865677   109.26418445   252.83923962
 H     33  32  31     2.084617190187   106.45074091   137.19222267
 H     34  33  32     2.086158370396   112.51635868   245.32064220
 H     34  33  32     2.066811018695   116.62259412   124.87903718
 H     35  34  33     2.068451790648   104.80808217   220.66646548
 H     35  34  33     2.066724626193   116.42778194   112.86928537
 C     30  20  19     8.800424374871   146.99501361    94.85954609
 C     46  30  20     2.930781859966   133.79422956   320.68190025
 C     47  46  30     2.972221434163   103.41919971    50.03355543
 C     48  47  46     2.919611587822   109.36611435    24.52266781
 C     49  48  47     2.833455138344   103.47735416   329.21617697
 H     46  30  20     2.054680724332   116.59715195   142.59199733
 H     46  30  20     2.146815387940    56.74703568   232.39087067
 H     47  46  30     2.039328844837   112.94572251   281.13194983
 H     47  46  30     2.177781265920   111.61886460   165.90761617
 H     48  47  46     2.117168064611   104.93693820   264.75570924
 H     48  47  46     2.119949322001   116.07650374   155.09412394
 H     49  48  47     2.028266925267   111.27164230   213.32286458
 H     49  48  47     2.074399469190   105.36927668    90.99809402
 H     50  49  48     2.086415123084   119.13129896   269.43197400
 H     50  49  48     2.036437483288   109.38088349   147.70904263
 C     15   5   1     6.000706243575   130.94587286   274.54612141
 C     61  15   5     2.899729180844   147.04280501   222.70144090
 C     62  61  15     2.830176405055   108.21616852   261.44733919
 C     63  62  61     3.008524721065   102.98862516    22.80794902
 C     61  15   5     2.884541753321    75.67837665   119.89598818
 H     61  15   5     2.114045333909    37.10850174   287.20911790
 H     61  15   5     2.013245791624   103.40866827    21.76749128
 H     62  61  15     2.029411024029   106.29965739   131.67883155
 H     62  61  15     1.925667092697   115.12826661    17.33285711
 H     63  62  61     2.117926951570   107.87831740   266.77521886
 H     63  62  61     2.077753669407   116.58377505   144.05590099
 H     64  63  62     2.068451790648   105.20699879   208.69307100
 H     64  63  62     2.133801232088   106.98708080    97.22701879
 H     65  61  15     2.007739528761   107.02377102   252.76843934
 H     65  61  15     2.103715922485   124.96420762     8.46273474
 C     24  17  16     6.703948284256   164.94236051   296.80716794
 C     76  24  17     2.783996978232    98.77600147   296.95531108
 C     77  76  24     2.855488118980   108.62590119   262.43792965
 C     78  77  76     2.910607697764   104.68753437    27.35803988
 C     76  24  17     2.825503955714    74.56405185   193.24526572
 H     76  24  17     2.122642818613    53.66559678    53.23001222
 H     76  24  17     2.102442409491   151.30255789    85.22239518
 H     77  76  24     2.041079191777   113.13540847   126.20269226
 H     77  76  24     2.088468008254   108.87056104    12.50918014
 H     78  77  76     2.118179853469   120.74232566   266.02651958
 H     78  77  76     2.053985400886   103.12317516   143.60134919
 H     79  78  77     2.013955180579   112.90987525   222.55684482
 H     79  78  77     2.114298700109   108.99857664   102.89017372
 H     80  76  24     2.122390448515   114.21585745   224.00559641
 H     80  76  24     2.060928078789   108.89271133   334.78030286

---------------------
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             ...     82208
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    149257
          la=0 lb=0:  28819 shell pairs
          la=1 lb=0:  25859 shell pairs
          la=1 lb=1:   5916 shell pairs
          la=2 lb=0:   9511 shell pairs
          la=2 lb=1:   4275 shell pairs
          la=2 lb=2:    800 shell pairs
          la=3 lb=0:   4323 shell pairs
          la=3 lb=1:   1896 shell pairs
          la=3 lb=2:    666 shell pairs
          la=3 lb=3:    143 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=   2950.459203768273 Eh

SHARK setup successfully completed in   3.2 seconds

Maximum memory used throughout the entire GTOINT-calculation: 118.2 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            ....   2950.4592037683 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                        ... 7.241e-05
Time for diagonalization                   ...    0.291 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                          ...    0.539 sec

Time for model grid setup =    0.982 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 (   3.0 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                  ...    46829
Total number of batches                      ...      789
Average number of points per batch           ...       59
Average number of grid points per atom       ...      520
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                  ...    95278
Total number of batches                      ...     1528
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                  ...   205211
Total number of batches                      ...     3253
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2280
UseSFitting                                  ... on

Time for X-Grid setup             =    4.451 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4410590140   0.000000000000 0.03394703  0.00041264  0.2186323 0.7000
  1  -1170.0746346966  -0.633575682593 0.02743061  0.00033029  0.1628660 0.7000
                               ***Turning on DIIS***
  2  -1170.4481052904  -0.373470593775 0.02063025  0.00022030  0.1208509 0.7000
  3  -1174.7863750978  -4.338269807433 0.05360071  0.00047655  0.0891472 0.0000
  4  -1171.0074621257   3.778912972063 0.00506256  0.00008532  0.0085657 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  -1171.24149150  -0.2340293763  0.001316  0.001316  0.002176  0.000040
               *** Restarting incremental Fock matrix formation ***
  6  -1171.21332541   0.0281660905  0.000567  0.000698  0.002290  0.000034
  7  -1171.21345544  -0.0001300303  0.000139  0.000316  0.000892  0.000014
  8  -1171.21347548  -0.0000200421  0.000051  0.000042  0.000257  0.000003
  9  -1171.21347685  -0.0000013665  0.000015  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                            =   -177.436243341 Eh
New exchange energy                            =   -177.436177970 Eh
Exchange energy change after final integration =      0.000065371 Eh
Total energy after final integration           =  -1171.213411450 Eh
Final COS-X integration done in                =    43.072 sec

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

Total Energy       :        -1171.21341145 Eh          -31870.33718 eV

Components:
Nuclear Repulsion  :         2950.45920377 Eh           80286.07660 eV
Electronic Energy  :        -4121.67261522 Eh         -112156.41378 eV
One Electron Energy:        -7453.60910804 Eh         -202823.01515 eV
Two Electron Energy:         3331.93649282 Eh           90666.60137 eV
Max COSX asymmetry :            0.00000631 Eh               0.00017 eV

Virial components:
Potential Energy   :        -2341.38712160 Eh          -63712.38265 eV
Kinetic Energy     :         1170.17371016 Eh           31842.04547 eV
Virial Ratio       :            2.00088850


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

  Last Energy change         ...    2.9459e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.8866e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0620e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.8141e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.7048e-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     -11.223482      -305.4065 
   1   2.0000     -11.220184      -305.3167 
   2   2.0000     -11.219857      -305.3078 
   3   2.0000     -11.219552      -305.2995 
   4   2.0000     -11.218739      -305.2774 
   5   2.0000     -11.218713      -305.2767 
   6   2.0000     -11.218458      -305.2698 
   7   2.0000     -11.216809      -305.2249 
   8   2.0000     -11.216502      -305.2165 
   9   2.0000     -11.215382      -305.1861 
  10   2.0000     -11.214022      -305.1491 
  11   2.0000     -11.213845      -305.1442 
  12   2.0000     -11.213693      -305.1401 
  13   2.0000     -11.213502      -305.1349 
  14   2.0000     -11.213202      -305.1267 
  15   2.0000     -11.212501      -305.1077 
  16   2.0000     -11.212391      -305.1047 
  17   2.0000     -11.212093      -305.0966 
  18   2.0000     -11.211277      -305.0743 
  19   2.0000     -11.209776      -305.0335 
  20   2.0000     -11.209633      -305.0296 
  21   2.0000     -11.208090      -304.9876 
  22   2.0000     -11.207792      -304.9795 
  23   2.0000     -11.207755      -304.9785 
  24   2.0000     -11.207054      -304.9594 
  25   2.0000     -11.205107      -304.9065 
  26   2.0000     -11.204766      -304.8972 
  27   2.0000     -11.202286      -304.8297 
  28   2.0000     -11.196648      -304.6763 
  29   2.0000     -11.195975      -304.6580 
  30   2.0000      -1.127483       -30.6804 
  31   2.0000      -1.112617       -30.2758 
  32   2.0000      -1.100436       -29.9444 
  33   2.0000      -1.099413       -29.9165 
  34   2.0000      -1.097221       -29.8569 
  35   2.0000      -1.093373       -29.7522 
  36   2.0000      -0.970440       -26.4070 
  37   2.0000      -0.968940       -26.3662 
  38   2.0000      -0.965667       -26.2771 
  39   2.0000      -0.963467       -26.2173 
  40   2.0000      -0.962945       -26.2031 
  41   2.0000      -0.961256       -26.1571 
  42   2.0000      -0.958642       -26.0860 
  43   2.0000      -0.954654       -25.9774 
  44   2.0000      -0.953117       -25.9356 
  45   2.0000      -0.951602       -25.8944 
  46   2.0000      -0.950099       -25.8535 
  47   2.0000      -0.940920       -25.6037 
  48   2.0000      -0.785817       -21.3832 
  49   2.0000      -0.782759       -21.3000 
  50   2.0000      -0.779205       -21.2032 
  51   2.0000      -0.776861       -21.1395 
  52   2.0000      -0.772352       -21.0168 
  53   2.0000      -0.771397       -20.9908 
  54   2.0000      -0.770986       -20.9796 
  55   2.0000      -0.770005       -20.9529 
  56   2.0000      -0.767121       -20.8744 
  57   2.0000      -0.765427       -20.8283 
  58   2.0000      -0.765010       -20.8170 
  59   2.0000      -0.764969       -20.8159 
  60   2.0000      -0.657624       -17.8949 
  61   2.0000      -0.657085       -17.8802 
  62   2.0000      -0.654143       -17.8001 
  63   2.0000      -0.649337       -17.6694 
  64   2.0000      -0.648858       -17.6563 
  65   2.0000      -0.646745       -17.5988 
  66   2.0000      -0.642944       -17.4954 
  67   2.0000      -0.642129       -17.4732 
  68   2.0000      -0.636558       -17.3216 
  69   2.0000      -0.635974       -17.3057 
  70   2.0000      -0.632348       -17.2071 
  71   2.0000      -0.630293       -17.1511 
  72   2.0000      -0.575834       -15.6692 
  73   2.0000      -0.573724       -15.6118 
  74   2.0000      -0.571352       -15.5473 
  75   2.0000      -0.567529       -15.4432 
  76   2.0000      -0.566973       -15.4281 
  77   2.0000      -0.565732       -15.3943 
  78   2.0000      -0.563549       -15.3349 
  79   2.0000      -0.561603       -15.2820 
  80   2.0000      -0.559675       -15.2295 
  81   2.0000      -0.559114       -15.2143 
  82   2.0000      -0.556520       -15.1437 
  83   2.0000      -0.552420       -15.0321 
  84   2.0000      -0.496487       -13.5101 
  85   2.0000      -0.490084       -13.3359 
  86   2.0000      -0.489243       -13.3130 
  87   2.0000      -0.488574       -13.2948 
  88   2.0000      -0.487440       -13.2639 
  89   2.0000      -0.486546       -13.2396 
  90   2.0000      -0.483727       -13.1629 
  91   2.0000      -0.482491       -13.1293 
  92   2.0000      -0.481851       -13.1118 
  93   2.0000      -0.480953       -13.0874 
  94   2.0000      -0.478973       -13.0335 
  95   2.0000      -0.476413       -12.9639 
  96   2.0000      -0.474782       -12.9195 
  97   2.0000      -0.473898       -12.8954 
  98   2.0000      -0.468927       -12.7601 
  99   2.0000      -0.466957       -12.7065 
 100   2.0000      -0.464862       -12.6495 
 101   2.0000      -0.463420       -12.6103 
 102   2.0000      -0.461312       -12.5529 
 103   2.0000      -0.457582       -12.4514 
 104   2.0000      -0.455816       -12.4034 
 105   2.0000      -0.454964       -12.3802 
 106   2.0000      -0.453382       -12.3372 
 107   2.0000      -0.449393       -12.2286 
 108   2.0000      -0.445560       -12.1243 
 109   2.0000      -0.444249       -12.0886 
 110   2.0000      -0.443943       -12.0803 
 111   2.0000      -0.441870       -12.0239 
 112   2.0000      -0.439111       -11.9488 
 113   2.0000      -0.438230       -11.9248 
 114   2.0000      -0.434985       -11.8366 
 115   2.0000      -0.433470       -11.7953 
 116   2.0000      -0.430285       -11.7087 
 117   2.0000      -0.427666       -11.6374 
 118   2.0000      -0.426790       -11.6135 
 119   2.0000      -0.422441       -11.4952 
 120   0.0000       0.108912         2.9636 
 121   0.0000       0.118834         3.2336 
 122   0.0000       0.124911         3.3990 
 123   0.0000       0.131705         3.5839 
 124   0.0000       0.138168         3.7597 
 125   0.0000       0.144127         3.9219 
 126   0.0000       0.147783         4.0214 
 127   0.0000       0.149751         4.0749 
 128   0.0000       0.154207         4.1962 
 129   0.0000       0.157129         4.2757 
 130   0.0000       0.157894         4.2965 
 131   0.0000       0.165039         4.4909 
 132   0.0000       0.166695         4.5360 
 133   0.0000       0.169625         4.6157 
 134   0.0000       0.173464         4.7202 
 135   0.0000       0.174171         4.7394 
 136   0.0000       0.177630         4.8336 
 137   0.0000       0.181067         4.9271 
 138   0.0000       0.184857         5.0302 
 139   0.0000       0.186809         5.0833 
 140   0.0000       0.187740         5.1087 
 141   0.0000       0.190603         5.1866 
 142   0.0000       0.194529         5.2934 
 143   0.0000       0.197149         5.3647 
 144   0.0000       0.199125         5.4185 
 145   0.0000       0.201332         5.4785 
 146   0.0000       0.203696         5.5429 
 147   0.0000       0.204342         5.5604 
 148   0.0000       0.208674         5.6783 
 149   0.0000       0.212203         5.7743 
 150   0.0000       0.213227         5.8022 
 151   0.0000       0.215267         5.8577 
 152   0.0000       0.217468         5.9176 
 153   0.0000       0.223605         6.0846 
 154   0.0000       0.227669         6.1952 
 155   0.0000       0.229186         6.2365 
 156   0.0000       0.233681         6.3588 
 157   0.0000       0.234349         6.3770 
 158   0.0000       0.236670         6.4401 
 159   0.0000       0.241014         6.5583 
 160   0.0000       0.250129         6.8064 
 161   0.0000       0.251843         6.8530 
 162   0.0000       0.254308         6.9201 
 163   0.0000       0.257764         7.0141 
 164   0.0000       0.261079         7.1043 
 165   0.0000       0.263198         7.1620 
 166   0.0000       0.263966         7.1829 
 167   0.0000       0.266244         7.2449 
 168   0.0000       0.270547         7.3620 
 169   0.0000       0.271541         7.3890 
 170   0.0000       0.274249         7.4627 
 171   0.0000       0.278083         7.5670 
 172   0.0000       0.280979         7.6458 
 173   0.0000       0.283240         7.7074 
 174   0.0000       0.285080         7.7574 
 175   0.0000       0.286540         7.7971 
 176   0.0000       0.288308         7.8453 
 177   0.0000       0.291770         7.9395 
 178   0.0000       0.293560         7.9882 
 179   0.0000       0.295832         8.0500 
 180   0.0000       0.297241         8.0883 
 181   0.0000       0.299111         8.1392 
 182   0.0000       0.300506         8.1772 
 183   0.0000       0.302544         8.2327 
 184   0.0000       0.305516         8.3135 
 185   0.0000       0.309200         8.4138 
 186   0.0000       0.310888         8.4597 
 187   0.0000       0.313181         8.5221 
 188   0.0000       0.315428         8.5832 
 189   0.0000       0.316074         8.6008 
 190   0.0000       0.321445         8.7470 
 191   0.0000       0.324087         8.8189 
 192   0.0000       0.329851         8.9757 
 193   0.0000       0.330350         8.9893 
 194   0.0000       0.332441         9.0462 
 195   0.0000       0.333126         9.0648 
 196   0.0000       0.335150         9.1199 
 197   0.0000       0.340839         9.2747 
 198   0.0000       0.343477         9.3465 
 199   0.0000       0.346235         9.4215 
 200   0.0000       0.346460         9.4277 
 201   0.0000       0.349230         9.5030 
 202   0.0000       0.352025         9.5791 
 203   0.0000       0.354242         9.6394 
 204   0.0000       0.357904         9.7391 
 205   0.0000       0.362486         9.8637 
 206   0.0000       0.368103        10.0166 
 207   0.0000       0.369389        10.0516 
 208   0.0000       0.371344        10.1048 
 209   0.0000       0.374979        10.2037 
 210   0.0000       0.376175        10.2362 
 211   0.0000       0.380395        10.3511 
 212   0.0000       0.386947        10.5294 
 213   0.0000       0.390236        10.6188 
 214   0.0000       0.394998        10.7484 
 215   0.0000       0.397429        10.8146 
 216   0.0000       0.398725        10.8499 
 217   0.0000       0.402137        10.9427 
 218   0.0000       0.404186        10.9985 
 219   0.0000       0.409879        11.1534 
 220   0.0000       0.412939        11.2366 
 221   0.0000       0.414904        11.2901 
 222   0.0000       0.420025        11.4295 
 223   0.0000       0.422066        11.4850 
 224   0.0000       0.428558        11.6616 
 225   0.0000       0.430873        11.7247 
 226   0.0000       0.435262        11.8441 
 227   0.0000       0.438831        11.9412 
 228   0.0000       0.440524        11.9873 
 229   0.0000       0.443434        12.0664 
 230   0.0000       0.447435        12.1753 
 231   0.0000       0.450056        12.2467 
 232   0.0000       0.451964        12.2986 
 233   0.0000       0.455795        12.4028 
 234   0.0000       0.460783        12.5385 
 235   0.0000       0.464139        12.6299 
 236   0.0000       0.467726        12.7275 
 237   0.0000       0.472586        12.8597 
 238   0.0000       0.475899        12.9499 
 239   0.0000       0.479327        13.0432 
 240   0.0000       0.483344        13.1525 
 241   0.0000       0.488127        13.2826 
 242   0.0000       0.494469        13.4552 
 243   0.0000       0.499504        13.5922 
 244   0.0000       0.501377        13.6432 
 245   0.0000       0.504094        13.7171 
 246   0.0000       0.507251        13.8030 
 247   0.0000       0.510042        13.8789 
 248   0.0000       0.515631        14.0310 
 249   0.0000       0.518936        14.1210 
 250   0.0000       0.520067        14.1517 
 251   0.0000       0.522153        14.2085 
 252   0.0000       0.524688        14.2775 
 253   0.0000       0.529253        14.4017 
 254   0.0000       0.531226        14.4554 
 255   0.0000       0.536712        14.6047 
 256   0.0000       0.543344        14.7851 
 257   0.0000       0.546127        14.8609 
 258   0.0000       0.547947        14.9104 
 259   0.0000       0.549995        14.9661 
 260   0.0000       0.553332        15.0569 
 261   0.0000       0.557402        15.1677 
 262   0.0000       0.559959        15.2372 
 263   0.0000       0.563867        15.3436 
 264   0.0000       0.565301        15.3826 
 265   0.0000       0.567399        15.4397 
 266   0.0000       0.569124        15.4867 
 267   0.0000       0.571592        15.5538 
 268   0.0000       0.574701        15.6384 
 269   0.0000       0.576851        15.6969 
 270   0.0000       0.579964        15.7816 
 271   0.0000       0.580699        15.8016 
 272   0.0000       0.581311        15.8183 
 273   0.0000       0.584589        15.9075 
 274   0.0000       0.586138        15.9496 
 275   0.0000       0.587496        15.9866 
 276   0.0000       0.588934        16.0257 
 277   0.0000       0.589512        16.0414 
 278   0.0000       0.589809        16.0495 
 279   0.0000       0.593142        16.1402 
 280   0.0000       0.595401        16.2017 
 281   0.0000       0.596333        16.2270 
 282   0.0000       0.598104        16.2752 
 283   0.0000       0.599817        16.3218 
 284   0.0000       0.601915        16.3789 
 285   0.0000       0.603478        16.4215 
 286   0.0000       0.605094        16.4654 
 287   0.0000       0.607528        16.5317 
 288   0.0000       0.609209        16.5774 
 289   0.0000       0.611046        16.6274 
 290   0.0000       0.612738        16.6734 
 291   0.0000       0.615023        16.7356 
 292   0.0000       0.616144        16.7661 
 293   0.0000       0.617384        16.7999 
 294   0.0000       0.617903        16.8140 
 295   0.0000       0.619054        16.8453 
 296   0.0000       0.622586        16.9414 
 297   0.0000       0.623991        16.9797 
 298   0.0000       0.626099        17.0370 
 299   0.0000       0.627683        17.0801 
 300   0.0000       0.629194        17.1212 
 301   0.0000       0.633887        17.2489 
 302   0.0000       0.635992        17.3062 
 303   0.0000       0.637426        17.3453 
 304   0.0000       0.641490        17.4558 
 305   0.0000       0.642248        17.4765 
 306   0.0000       0.643812        17.5190 
 307   0.0000       0.646390        17.5892 
 308   0.0000       0.649914        17.6850 
 309   0.0000       0.651259        17.7217 
 310   0.0000       0.653270        17.7764 
 311   0.0000       0.657500        17.8915 
 312   0.0000       0.659306        17.9406 
 313   0.0000       0.663226        18.0473 
 314   0.0000       0.665782        18.1168 
 315   0.0000       0.666493        18.1362 
 316   0.0000       0.669991        18.2314 
 317   0.0000       0.671612        18.2755 
 318   0.0000       0.676175        18.3997 
 319   0.0000       0.680567        18.5192 
 320   0.0000       0.683968        18.6117 
 321   0.0000       0.686411        18.6782 
 322   0.0000       0.688099        18.7241 
 323   0.0000       0.689429        18.7603 
 324   0.0000       0.694167        18.8893 
 325   0.0000       0.695928        18.9372 
 326   0.0000       0.696564        18.9545 
 327   0.0000       0.698958        19.0196 
 328   0.0000       0.702030        19.1032 
 329   0.0000       0.706212        19.2170 
 330   0.0000       0.707058        19.2400 
 331   0.0000       0.709566        19.3083 
 332   0.0000       0.715200        19.4616 
 333   0.0000       0.717094        19.5131 
 334   0.0000       0.719508        19.5788 
 335   0.0000       0.723321        19.6826 
 336   0.0000       0.724242        19.7076 
 337   0.0000       0.727550        19.7976 
 338   0.0000       0.729906        19.8617 
 339   0.0000       0.731485        19.9047 
 340   0.0000       0.735602        20.0167 
 341   0.0000       0.738161        20.0864 
 342   0.0000       0.740460        20.1489 
 343   0.0000       0.742275        20.1983 
 344   0.0000       0.745011        20.2728 
 345   0.0000       0.746955        20.3257 
 346   0.0000       0.750224        20.4146 
 347   0.0000       0.752861        20.4864 
 348   0.0000       0.756990        20.5987 
 349   0.0000       0.759788        20.6749 
 350   0.0000       0.762144        20.7390 
 351   0.0000       0.770898        20.9772 
 352   0.0000       0.779594        21.2138 
 353   0.0000       0.785638        21.3783 
 354   0.0000       0.786743        21.4084 
 355   0.0000       0.793393        21.5893 
 356   0.0000       0.794681        21.6244 
 357   0.0000       0.798178        21.7195 
 358   0.0000       0.807782        21.9809 
 359   0.0000       0.809399        22.0249 
 360   0.0000       0.814785        22.1714 
 361   0.0000       0.823759        22.4156 
 362   0.0000       0.825376        22.4596 
 363   0.0000       0.832797        22.6616 
 364   0.0000       0.843014        22.9396 
 365   0.0000       0.843744        22.9595 
 366   0.0000       0.849658        23.1204 
 367   0.0000       0.853328        23.2202 
 368   0.0000       0.855760        23.2864 
 369   0.0000       0.858907        23.3721 
 370   0.0000       0.865510        23.5517 
 371   0.0000       0.868589        23.6355 
 372   0.0000       0.869158        23.6510 
 373   0.0000       0.873492        23.7689 
 374   0.0000       0.880045        23.9472 
 375   0.0000       0.883115        24.0308 
 376   0.0000       0.886349        24.1188 
 377   0.0000       0.894912        24.3518 
 378   0.0000       0.895830        24.3768 
 379   0.0000       0.903347        24.5813 
 380   0.0000       0.904476        24.6121 
 381   0.0000       0.910559        24.7776 
 382   0.0000       0.922623        25.1059 
 383   0.0000       0.924449        25.1555 
 384   0.0000       0.932877        25.3849 
 385   0.0000       0.936382        25.4802 
 386   0.0000       0.944021        25.6881 
 387   0.0000       0.948574        25.8120 
 388   0.0000       0.955006        25.9870 
 389   0.0000       0.961694        26.1690 
 390   0.0000       0.971498        26.4358 
 391   0.0000       0.975886        26.5552 
 392   0.0000       0.978389        26.6233 
 393   0.0000       0.987734        26.8776 
 394   0.0000       0.998961        27.1831 
 395   0.0000       1.011149        27.5148 
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 1057   0.0000       4.009458       109.1029 
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 1086   0.0000       4.185214       113.8855 
 1087   0.0000       4.190527       114.0300 
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 1089   0.0000       4.198258       114.2404 
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 1128   0.0000       4.394734       119.5868 
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 1135   0.0000       4.431165       120.5781 
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 1137   0.0000       4.448841       121.0591 
 1138   0.0000       4.451646       121.1354 
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 1146   0.0000       4.510559       122.7385 
 1147   0.0000       4.513567       122.8204 
 1148   0.0000       4.516764       122.9074 
 1149   0.0000       4.535017       123.4041 
 1150   0.0000       4.541242       123.5735 
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 1160   0.0000       4.597298       125.0988 
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 1167   0.0000       4.617718       125.6545 
 1168   0.0000       4.622896       125.7954 
 1169   0.0000       4.636961       126.1781 
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 1178   0.0000       4.689208       127.5998 
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 1180   0.0000       4.717292       128.3640 
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 1186   0.0000       4.770842       129.8212 
 1187   0.0000       4.781137       130.1014 
 1188   0.0000       4.785595       130.2227 
 1189   0.0000       4.803581       130.7121 
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 1197   0.0000       4.862294       132.3098 
 1198   0.0000       4.863120       132.3322 
 1199   0.0000       4.880962       132.8177 
 1200   0.0000       4.881421       132.8302 
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 1205   0.0000       4.917822       133.8207 
 1206   0.0000       4.924719       134.0084 
 1207   0.0000       4.951978       134.7502 
 1208   0.0000       4.953480       134.7910 
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 1210   0.0000       4.968656       135.2040 
 1211   0.0000       4.986864       135.6995 
 1212   0.0000       5.001873       136.1079 
 1213   0.0000       5.004378       136.1760 
 1214   0.0000       5.013274       136.4181 
 1215   0.0000       5.050897       137.4419 
 1216   0.0000       5.058547       137.6501 
 1217   0.0000       5.076324       138.1338 
 1218   0.0000       5.109439       139.0349 
 1219   0.0000       5.122348       139.3862 
 1220   0.0000       5.128735       139.5600 
 1221   0.0000       5.147255       140.0639 
 1222   0.0000       5.167756       140.6218 
 1223   0.0000       5.180736       140.9750 
 1224   0.0000       5.197828       141.4401 
 1225   0.0000       5.201580       141.5422 
 1226   0.0000       5.204193       141.6133 
 1227   0.0000       5.228949       142.2869 
 1228   0.0000       5.232464       142.3826 
 1229   0.0000       5.236238       142.4853 
 1230   0.0000       5.243368       142.6793 
 1231   0.0000       5.245793       142.7453 
 1232   0.0000       5.251076       142.8890 
 1233   0.0000       5.259001       143.1047 
 1234   0.0000       5.264828       143.2632 
 1235   0.0000       5.275326       143.5489 
 1236   0.0000       5.282108       143.7335 
 1237   0.0000       5.291033       143.9763 
 1238   0.0000       5.297038       144.1397 
 1239   0.0000       5.305626       144.3734 
 1240   0.0000       5.312706       144.5661 
 1241   0.0000       5.314375       144.6115 
 1242   0.0000       5.316446       144.6679 
 1243   0.0000       5.321533       144.8063 
 1244   0.0000       5.329897       145.0339 
 1245   0.0000       5.335401       145.1836 
 1246   0.0000       5.341739       145.3561 
 1247   0.0000       5.346783       145.4934 
 1248   0.0000       5.354254       145.6967 
 1249   0.0000       5.382304       146.4599 
 1250   0.0000       5.386349       146.5700 
 1251   0.0000       5.389826       146.6646 
 1252   0.0000       5.393464       146.7636 
 1253   0.0000       5.416048       147.3782 
 1254   0.0000       5.416848       147.3999 
 1255   0.0000       5.429893       147.7549 
 1256   0.0000       5.438422       147.9870 
 1257   0.0000       5.448875       148.2714 
 1258   0.0000       5.453373       148.3938 
 1259   0.0000       5.471638       148.8908 
 1260   0.0000      23.288851       633.7218 
 1261   0.0000      23.308202       634.2484 
 1262   0.0000      23.330519       634.8557 
 1263   0.0000      23.344218       635.2285 
 1264   0.0000      23.355221       635.5279 
 1265   0.0000      23.381732       636.2493 
 1266   0.0000      23.498675       639.4314 
 1267   0.0000      23.517964       639.9563 
 1268   0.0000      23.545042       640.6932 
 1269   0.0000      23.551125       640.8587 
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 1271   0.0000      23.593243       642.0048 
 1272   0.0000      23.596429       642.0915 
 1273   0.0000      23.605226       642.3309 
 1274   0.0000      23.618094       642.6810 
 1275   0.0000      23.625626       642.8860 
 1276   0.0000      23.628888       642.9747 
 1277   0.0000      23.646434       643.4522 
 1278   0.0000      23.652556       643.6188 
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 1280   0.0000      23.683454       644.4595 
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 1283   0.0000      23.698345       644.8647 
 1284   0.0000      23.708439       645.1394 
 1285   0.0000      23.716851       645.3683 
 1286   0.0000      23.737010       645.9169 
 1287   0.0000      23.753611       646.3686 
 1288   0.0000      23.788607       647.3209 
 1289   0.0000      23.828240       648.3994 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.173387
   1 C :   -0.182723
   2 C :   -0.159839
   3 C :   -0.159075
   4 C :   -0.195266
   5 H :    0.072220
   6 H :    0.089037
   7 H :    0.088570
   8 H :    0.089863
   9 H :    0.100594
  10 H :    0.091599
  11 H :    0.090290
  12 H :    0.093425
  13 H :    0.086888
  14 H :    0.072018
  15 C :   -0.193177
  16 C :   -0.117889
  17 C :   -0.163917
  18 C :   -0.122850
  19 C :   -0.187403
  20 H :    0.086243
  21 H :    0.079235
  22 H :    0.061220
  23 H :    0.074720
  24 H :    0.076110
  25 H :    0.082798
  26 H :    0.077031
  27 H :    0.093574
  28 H :    0.062884
  29 H :    0.088402
  30 C :   -0.181415
  31 C :   -0.153547
  32 C :   -0.065489
  33 C :   -0.208351
  34 C :   -0.198218
  35 H :    0.093469
  36 H :    0.082717
  37 H :    0.077634
  38 H :    0.075914
  39 H :    0.028591
  40 H :    0.089982
  41 H :    0.084752
  42 H :    0.090202
  43 H :    0.077087
  44 H :    0.102241
  45 C :   -0.177500
  46 C :   -0.183691
  47 C :   -0.188885
  48 C :   -0.099093
  49 C :   -0.194030
  50 H :    0.088650
  51 H :    0.083411
  52 H :    0.099550
  53 H :    0.071342
  54 H :    0.074624
  55 H :    0.092371
  56 H :    0.079814
  57 H :    0.081270
  58 H :    0.086701
  59 H :    0.085032
  60 C :   -0.176012
  61 C :   -0.142646
  62 C :   -0.165044
  63 C :   -0.162687
  64 C :   -0.206904
  65 H :    0.094114
  66 H :    0.074815
  67 H :    0.087344
  68 H :    0.074570
  69 H :    0.072987
  70 H :    0.092800
  71 H :    0.081813
  72 H :    0.094659
  73 H :    0.087643
  74 H :    0.095076
  75 C :   -0.173373
  76 C :   -0.139088
  77 C :   -0.152318
  78 C :   -0.167798
  79 C :   -0.188845
  80 H :    0.094808
  81 H :    0.069012
  82 H :    0.092772
  83 H :    0.060891
  84 H :    0.087955
  85 H :    0.073617
  86 H :    0.082476
  87 H :    0.085154
  88 H :    0.088752
  89 H :    0.087128
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.254060
   1 C :   -0.230590
   2 C :   -0.224672
   3 C :   -0.238593
   4 C :   -0.245431
   5 H :    0.119111
   6 H :    0.123033
   7 H :    0.124553
   8 H :    0.107357
   9 H :    0.117300
  10 H :    0.120764
  11 H :    0.129575
  12 H :    0.104991
  13 H :    0.121640
  14 H :    0.117541
  15 C :   -0.242994
  16 C :   -0.240760
  17 C :   -0.230255
  18 C :   -0.219540
  19 C :   -0.213025
  20 H :    0.119139
  21 H :    0.119138
  22 H :    0.121262
  23 H :    0.116369
  24 H :    0.116164
  25 H :    0.104570
  26 H :    0.116936
  27 H :    0.118776
  28 H :    0.108604
  29 H :    0.109225
  30 C :   -0.229016
  31 C :   -0.252171
  32 C :   -0.230024
  33 C :   -0.230051
  34 C :   -0.236546
  35 H :    0.119386
  36 H :    0.116718
  37 H :    0.117396
  38 H :    0.121337
  39 H :    0.111767
  40 H :    0.125230
  41 H :    0.120187
  42 H :    0.116991
  43 H :    0.118004
  44 H :    0.116564
  45 C :   -0.229010
  46 C :   -0.244079
  47 C :   -0.245369
  48 C :   -0.248336
  49 C :   -0.239491
  50 H :    0.113841
  51 H :    0.120157
  52 H :    0.113126
  53 H :    0.122850
  54 H :    0.123327
  55 H :    0.117570
  56 H :    0.124109
  57 H :    0.128073
  58 H :    0.127274
  59 H :    0.117837
  60 C :   -0.240571
  61 C :   -0.252220
  62 C :   -0.233797
  63 C :   -0.232815
  64 C :   -0.252197
  65 H :    0.122951
  66 H :    0.125192
  67 H :    0.121052
  68 H :    0.113942
  69 H :    0.123652
  70 H :    0.119554
  71 H :    0.118461
  72 H :    0.122297
  73 H :    0.119197
  74 H :    0.123062
  75 C :   -0.264897
  76 C :   -0.263005
  77 C :   -0.239761
  78 C :   -0.233109
  79 C :   -0.252682
  80 H :    0.126574
  81 H :    0.128911
  82 H :    0.120824
  83 H :    0.133587
  84 H :    0.123315
  85 H :    0.125214
  86 H :    0.118676
  87 H :    0.124851
  88 H :    0.128422
  89 H :    0.121544

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.776617  s :     2.776617
      pz      :     1.000111  p :     3.025818
      px      :     1.016793
      py      :     1.008914
      dz2     :     0.079974  d :     0.410708
      dxz     :     0.104529
      dyz     :     0.080738
      dx2y2   :     0.065822
      dxy     :     0.079646
      f0      :     0.008237  f :     0.040917
      f+1     :     0.005047
      f-1     :     0.005671
      f+2     :     0.005868
      f-2     :     0.005342
      f+3     :     0.005348
      f-3     :     0.005403
  1 C s       :     2.789493  s :     2.789493
      pz      :     1.009056  p :     3.032630
      px      :     1.013097
      py      :     1.010476
      dz2     :     0.092156  d :     0.371820
      dxz     :     0.061251
      dyz     :     0.088523
      dx2y2   :     0.100573
      dxy     :     0.029317
      f0      :     0.006406  f :     0.036648
      f+1     :     0.006638
      f-1     :     0.005995
      f+2     :     0.004238
      f-2     :     0.007079
      f+3     :     0.003906
      f-3     :     0.002387
  2 C s       :     2.795621  s :     2.795621
      pz      :     0.992670  p :     3.024389
      px      :     1.023752
      py      :     1.007966
      dz2     :     0.069963  d :     0.369242
      dxz     :     0.069846
      dyz     :     0.085330
      dx2y2   :     0.062137
      dxy     :     0.081967
      f0      :     0.003970  f :     0.035420
      f+1     :     0.005323
      f-1     :     0.006570
      f+2     :     0.004687
      f-2     :     0.004783
      f+3     :     0.003620
      f-3     :     0.006468
  3 C s       :     2.765759  s :     2.765759
      pz      :     1.005131  p :     3.041822
      px      :     1.031239
      py      :     1.005453
      dz2     :     0.095846  d :     0.391427
      dxz     :     0.092081
      dyz     :     0.069182
      dx2y2   :     0.096441
      dxy     :     0.037877
      f0      :     0.005887  f :     0.039584
      f+1     :     0.006063
      f-1     :     0.008742
      f+2     :     0.005962
      f-2     :     0.005080
      f+3     :     0.004643
      f-3     :     0.003209
  4 C s       :     2.773428  s :     2.773428
      pz      :     0.996063  p :     3.037975
      px      :     1.023618
      py      :     1.018294
      dz2     :     0.078990  d :     0.394567
      dxz     :     0.078421
      dyz     :     0.105147
      dx2y2   :     0.076797
      dxy     :     0.055213
      f0      :     0.007617  f :     0.039459
      f+1     :     0.006136
      f-1     :     0.005509
      f+2     :     0.005326
      f-2     :     0.005399
      f+3     :     0.003778
      f-3     :     0.005695
  5 H s       :     0.823235  s :     0.823235
      pz      :     0.014916  p :     0.057653
      px      :     0.018648
      py      :     0.024090
  6 H s       :     0.822802  s :     0.822802
      pz      :     0.022386  p :     0.054165
      px      :     0.020092
      py      :     0.011687
  7 H s       :     0.824149  s :     0.824149
      pz      :     0.010094  p :     0.051298
      px      :     0.031050
      py      :     0.010155
  8 H s       :     0.827021  s :     0.827021
      pz      :     0.015066  p :     0.065622
      px      :     0.015966
      py      :     0.034590
  9 H s       :     0.822129  s :     0.822129
      pz      :     0.015018  p :     0.060571
      px      :     0.027695
      py      :     0.017858
 10 H s       :     0.825667  s :     0.825667
      pz      :     0.025383  p :     0.053570
      px      :     0.013216
      py      :     0.014971
 11 H s       :     0.817279  s :     0.817279
      pz      :     0.010641  p :     0.053146
      px      :     0.012421
      py      :     0.030084
 12 H s       :     0.823204  s :     0.823204
      pz      :     0.019888  p :     0.071804
      px      :     0.033964
      py      :     0.017952
 13 H s       :     0.819950  s :     0.819950
      pz      :     0.021280  p :     0.058410
      px      :     0.015264
      py      :     0.021866
 14 H s       :     0.821823  s :     0.821823
      pz      :     0.015955  p :     0.060636
      px      :     0.029425
      py      :     0.015256
 15 C s       :     2.791600  s :     2.791600
      pz      :     1.010863  p :     3.030650
      px      :     1.015104
      py      :     1.004683
      dz2     :     0.074322  d :     0.383701
      dxz     :     0.100438
      dyz     :     0.079848
      dx2y2   :     0.057303
      dxy     :     0.071791
      f0      :     0.007463  f :     0.037042
      f+1     :     0.005131
      f-1     :     0.005310
      f+2     :     0.005592
      f-2     :     0.005170
      f+3     :     0.005044
      f-3     :     0.003332
 16 C s       :     2.768984  s :     2.768984
      pz      :     1.008762  p :     3.034467
      px      :     1.019517
      py      :     1.006188
      dz2     :     0.098106  d :     0.397039
      dxz     :     0.069225
      dyz     :     0.098852
      dx2y2   :     0.091323
      dxy     :     0.039533
      f0      :     0.007371  f :     0.040270
      f+1     :     0.007100
      f-1     :     0.005821
      f+2     :     0.004944
      f-2     :     0.008490
      f+3     :     0.004569
      f-3     :     0.001976
 17 C s       :     2.756986  s :     2.756986
      pz      :     0.999484  p :     3.037357
      px      :     1.024847
      py      :     1.013026
      dz2     :     0.068508  d :     0.395163
      dxz     :     0.081094
      dyz     :     0.094916
      dx2y2   :     0.064971
      dxy     :     0.085675
      f0      :     0.004995  f :     0.040749
      f+1     :     0.005552
      f-1     :     0.007474
      f+2     :     0.004964
      f-2     :     0.006156
      f+3     :     0.003944
      f-3     :     0.007664
 18 C s       :     2.780314  s :     2.780314
      pz      :     0.992512  p :     3.032299
      px      :     1.023773
      py      :     1.016014
      dz2     :     0.088157  d :     0.369180
      dxz     :     0.083128
      dyz     :     0.057988
      dx2y2   :     0.091209
      dxy     :     0.048698
      f0      :     0.005499  f :     0.037748
      f+1     :     0.004187
      f-1     :     0.008278
      f+2     :     0.005754
      f-2     :     0.005261
      f+3     :     0.005492
      f-3     :     0.003276
 19 C s       :     2.798281  s :     2.798281
      pz      :     0.999779  p :     3.036040
      px      :     1.022628
      py      :     1.013633
      dz2     :     0.078810  d :     0.345836
      dxz     :     0.049131
      dyz     :     0.091878
      dx2y2   :     0.068708
      dxy     :     0.057308
      f0      :     0.005013  f :     0.032868
      f+1     :     0.006748
      f-1     :     0.004539
      f+2     :     0.004137
      f-2     :     0.004137
      f+3     :     0.003094
      f-3     :     0.005200
 20 H s       :     0.825497  s :     0.825497
      pz      :     0.022438  p :     0.055364
      px      :     0.019817
      py      :     0.013109
 21 H s       :     0.824561  s :     0.824561
      pz      :     0.014343  p :     0.056301
      px      :     0.015744
      py      :     0.026214
 22 H s       :     0.818598  s :     0.818598
      pz      :     0.015783  p :     0.060140
      px      :     0.015709
      py      :     0.028648
 23 H s       :     0.822430  s :     0.822430
      pz      :     0.012417  p :     0.061201
      px      :     0.034586
      py      :     0.014198
 24 H s       :     0.819645  s :     0.819645
      pz      :     0.026666  p :     0.064191
      px      :     0.018443
      py      :     0.019082
 25 H s       :     0.824137  s :     0.824137
      pz      :     0.020141  p :     0.071293
      px      :     0.029816
      py      :     0.021336
 26 H s       :     0.817839  s :     0.817839
      pz      :     0.019078  p :     0.065224
      px      :     0.031571
      py      :     0.014576
 27 H s       :     0.821638  s :     0.821638
      pz      :     0.012541  p :     0.059586
      px      :     0.014132
      py      :     0.032912
 28 H s       :     0.827402  s :     0.827402
      pz      :     0.013943  p :     0.063994
      px      :     0.033143
      py      :     0.016909
 29 H s       :     0.827702  s :     0.827702
      pz      :     0.025284  p :     0.063073
      px      :     0.014450
      py      :     0.023339
 30 C s       :     2.794911  s :     2.794911
      pz      :     1.017385  p :     3.026749
      px      :     1.002885
      py      :     1.006479
      dz2     :     0.086098  d :     0.370082
      dxz     :     0.099718
      dyz     :     0.045095
      dx2y2   :     0.081153
      dxy     :     0.058018
      f0      :     0.006179  f :     0.037274
      f+1     :     0.005164
      f-1     :     0.006213
      f+2     :     0.003791
      f-2     :     0.007114
      f+3     :     0.004795
      f-3     :     0.004018
 31 C s       :     2.769108  s :     2.769108
      pz      :     1.014264  p :     3.024795
      px      :     1.001376
      py      :     1.009155
      dz2     :     0.085548  d :     0.416646
      dxz     :     0.058723
      dyz     :     0.116025
      dx2y2   :     0.105367
      dxy     :     0.050985
      f0      :     0.007382  f :     0.041622
      f+1     :     0.005491
      f-1     :     0.006239
      f+2     :     0.005297
      f-2     :     0.007384
      f+3     :     0.006395
      f-3     :     0.003434
 32 C s       :     2.769446  s :     2.769446
      pz      :     1.007371  p :     3.036489
      px      :     1.009526
      py      :     1.019591
      dz2     :     0.105876  d :     0.384600
      dxz     :     0.048665
      dyz     :     0.053402
      dx2y2   :     0.069064
      dxy     :     0.107594
      f0      :     0.003927  f :     0.039489
      f+1     :     0.004366
      f-1     :     0.005498
      f+2     :     0.007724
      f-2     :     0.005935
      f+3     :     0.005087
      f-3     :     0.006951
 33 C s       :     2.788751  s :     2.788751
      pz      :     1.016276  p :     3.032461
      px      :     1.011863
      py      :     1.004321
      dz2     :     0.050022  d :     0.372116
      dxz     :     0.083877
      dyz     :     0.087960
      dx2y2   :     0.090826
      dxy     :     0.059431
      f0      :     0.006188  f :     0.036723
      f+1     :     0.004259
      f-1     :     0.004555
      f+2     :     0.005719
      f-2     :     0.004587
      f+3     :     0.005289
      f-3     :     0.006128
 34 C s       :     2.791816  s :     2.791816
      pz      :     1.023371  p :     3.031315
      px      :     0.997975
      py      :     1.009968
      dz2     :     0.070473  d :     0.378289
      dxz     :     0.060864
      dyz     :     0.076578
      dx2y2   :     0.068314
      dxy     :     0.102061
      f0      :     0.003157  f :     0.035126
      f+1     :     0.004447
      f-1     :     0.006361
      f+2     :     0.004584
      f-2     :     0.005343
      f+3     :     0.004780
      f-3     :     0.006453
 35 H s       :     0.822920  s :     0.822920
      pz      :     0.011665  p :     0.057694
      px      :     0.012461
      py      :     0.033568
 36 H s       :     0.827500  s :     0.827500
      pz      :     0.023976  p :     0.055782
      px      :     0.019313
      py      :     0.012493
 37 H s       :     0.824000  s :     0.824000
      pz      :     0.013907  p :     0.058604
      px      :     0.032704
      py      :     0.011993
 38 H s       :     0.816316  s :     0.816316
      pz      :     0.020968  p :     0.062347
      px      :     0.015631
      py      :     0.025748
 39 H s       :     0.819742  s :     0.819742
      pz      :     0.015914  p :     0.068491
      px      :     0.027746
      py      :     0.024831
 40 H s       :     0.818069  s :     0.818069
      pz      :     0.032076  p :     0.056701
      px      :     0.011775
      py      :     0.012849
 41 H s       :     0.822241  s :     0.822241
      pz      :     0.018265  p :     0.057573
      px      :     0.012224
      py      :     0.027084
 42 H s       :     0.823566  s :     0.823566
      pz      :     0.019148  p :     0.059442
      px      :     0.027289
      py      :     0.013006
 43 H s       :     0.822343  s :     0.822343
      pz      :     0.028320  p :     0.059653
      px      :     0.014216
      py      :     0.017117
 44 H s       :     0.822805  s :     0.822805
      pz      :     0.014362  p :     0.060631
      px      :     0.028390
      py      :     0.017878
 45 C s       :     2.799683  s :     2.799683
      pz      :     1.032366  p :     3.024100
      px      :     0.998571
      py      :     0.993163
      dz2     :     0.058285  d :     0.369774
      dxz     :     0.079752
      dyz     :     0.051830
      dx2y2   :     0.093979
      dxy     :     0.085929
      f0      :     0.004764  f :     0.035453
      f+1     :     0.002538
      f-1     :     0.002979
      f+2     :     0.005287
      f-2     :     0.005450
      f+3     :     0.006876
      f-3     :     0.007559
 46 C s       :     2.793440  s :     2.793440
      pz      :     1.018460  p :     3.029495
      px      :     1.009219
      py      :     1.001816
      dz2     :     0.060185  d :     0.383940
      dxz     :     0.067741
      dyz     :     0.077156
      dx2y2   :     0.080629
      dxy     :     0.098229
      f0      :     0.003366  f :     0.037206
      f+1     :     0.006130
      f-1     :     0.003401
      f+2     :     0.003009
      f-2     :     0.005766
      f+3     :     0.009459
      f-3     :     0.006075
 47 C s       :     2.793367  s :     2.793367
      pz      :     1.018019  p :     3.015691
      px      :     0.996846
      py      :     1.000826
      dz2     :     0.106645  d :     0.399505
      dxz     :     0.028557
      dyz     :     0.064544
      dx2y2   :     0.099380
      dxy     :     0.100379
      f0      :     0.004732  f :     0.036806
      f+1     :     0.003266
      f-1     :     0.004180
      f+2     :     0.006080
      f-2     :     0.004680
      f+3     :     0.007559
      f-3     :     0.006310
 48 C s       :     2.767141  s :     2.767141
      pz      :     1.012819  p :     3.031294
      px      :     1.018530
      py      :     0.999944
      dz2     :     0.048918  d :     0.407356
      dxz     :     0.094070
      dyz     :     0.074780
      dx2y2   :     0.102639
      dxy     :     0.086949
      f0      :     0.003504  f :     0.042545
      f+1     :     0.005020
      f-1     :     0.005347
      f+2     :     0.006376
      f-2     :     0.002913
      f+3     :     0.009148
      f-3     :     0.010238
 49 C s       :     2.779167  s :     2.779167
      pz      :     1.027928  p :     3.029325
      px      :     1.015468
      py      :     0.985929
      dz2     :     0.037888  d :     0.392358
      dxz     :     0.086342
      dyz     :     0.075135
      dx2y2   :     0.092223
      dxy     :     0.100770
      f0      :     0.003087  f :     0.038642
      f+1     :     0.005170
      f-1     :     0.003715
      f+2     :     0.005622
      f-2     :     0.003577
      f+3     :     0.007143
      f-3     :     0.010329
 50 H s       :     0.825471  s :     0.825471
      pz      :     0.032902  p :     0.060689
      px      :     0.015003
      py      :     0.012784
 51 H s       :     0.827241  s :     0.827241
      pz      :     0.017791  p :     0.052603
      px      :     0.023929
      py      :     0.010882
 52 H s       :     0.824853  s :     0.824853
      pz      :     0.018478  p :     0.062021
      px      :     0.015223
      py      :     0.028320
 53 H s       :     0.827335  s :     0.827335
      pz      :     0.025810  p :     0.049815
      px      :     0.012258
      py      :     0.011747
 54 H s       :     0.821630  s :     0.821630
      pz      :     0.031332  p :     0.055043
      px      :     0.012185
      py      :     0.011526
 55 H s       :     0.827561  s :     0.827561
      pz      :     0.012017  p :     0.054869
      px      :     0.029752
      py      :     0.013100
 56 H s       :     0.814670  s :     0.814670
      pz      :     0.025981  p :     0.061221
      px      :     0.014738
      py      :     0.020503
 57 H s       :     0.814832  s :     0.814832
      pz      :     0.027080  p :     0.057095
      px      :     0.017616
      py      :     0.012399
 58 H s       :     0.814820  s :     0.814820
      pz      :     0.025669  p :     0.057907
      px      :     0.018304
      py      :     0.013934
 59 H s       :     0.820788  s :     0.820788
      pz      :     0.024796  p :     0.061375
      px      :     0.013455
      py      :     0.023124
 60 C s       :     2.765869  s :     2.765869
      pz      :     1.013448  p :     3.026119
      px      :     1.007437
      py      :     1.005234
      dz2     :     0.054799  d :     0.406525
      dxz     :     0.081313
      dyz     :     0.098031
      dx2y2   :     0.100166
      dxy     :     0.072217
      f0      :     0.004024  f :     0.042058
      f+1     :     0.005471
      f-1     :     0.007052
      f+2     :     0.007203
      f-2     :     0.003418
      f+3     :     0.009098
      f-3     :     0.005794
 61 C s       :     2.746165  s :     2.746165
      pz      :     1.015630  p :     3.039161
      px      :     1.008627
      py      :     1.014904
      dz2     :     0.054758  d :     0.422994
      dxz     :     0.082070
      dyz     :     0.097057
      dx2y2   :     0.076302
      dxy     :     0.112806
      f0      :     0.004441  f :     0.043900
      f+1     :     0.005745
      f-1     :     0.005592
      f+2     :     0.004478
      f-2     :     0.007478
      f+3     :     0.007037
      f-3     :     0.009129
 62 C s       :     2.781567  s :     2.781567
      pz      :     0.997416  p :     3.013859
      px      :     1.005133
      py      :     1.011311
      dz2     :     0.084774  d :     0.398033
      dxz     :     0.048519
      dyz     :     0.098152
      dx2y2   :     0.102680
      dxy     :     0.063908
      f0      :     0.004468  f :     0.040338
      f+1     :     0.005259
      f-1     :     0.006185
      f+2     :     0.003858
      f-2     :     0.008419
      f+3     :     0.005592
      f-3     :     0.006557
 63 C s       :     2.790429  s :     2.790429
      pz      :     1.006145  p :     3.016742
      px      :     1.007653
      py      :     1.002944
      dz2     :     0.061424  d :     0.388635
      dxz     :     0.109317
      dyz     :     0.059381
      dx2y2   :     0.104712
      dxy     :     0.053801
      f0      :     0.005773  f :     0.037010
      f+1     :     0.005102
      f-1     :     0.004158
      f+2     :     0.006326
      f-2     :     0.003884
      f+3     :     0.005085
      f-3     :     0.006682
 64 C s       :     2.766052  s :     2.766052
      pz      :     1.019021  p :     3.036774
      px      :     1.006655
      py      :     1.011098
      dz2     :     0.065620  d :     0.407638
      dxz     :     0.063049
      dyz     :     0.081024
      dx2y2   :     0.094832
      dxy     :     0.103114
      f0      :     0.003974  f :     0.041733
      f+1     :     0.002711
      f-1     :     0.004032
      f+2     :     0.007831
      f-2     :     0.006737
      f+3     :     0.009087
      f-3     :     0.007361
 65 H s       :     0.821411  s :     0.821411
      pz      :     0.025869  p :     0.055638
      px      :     0.012365
      py      :     0.017404
 66 H s       :     0.811815  s :     0.811815
      pz      :     0.020068  p :     0.062993
      px      :     0.027910
      py      :     0.015016
 67 H s       :     0.818293  s :     0.818293
      pz      :     0.024185  p :     0.060655
      px      :     0.016884
      py      :     0.019586
 68 H s       :     0.814745  s :     0.814745
      pz      :     0.020459  p :     0.071313
      px      :     0.026935
      py      :     0.023920
 69 H s       :     0.822389  s :     0.822389
      pz      :     0.025737  p :     0.053959
      px      :     0.014295
      py      :     0.013927
 70 H s       :     0.822929  s :     0.822929
      pz      :     0.011914  p :     0.057517
      px      :     0.033915
      py      :     0.011689
 71 H s       :     0.822562  s :     0.822562
      pz      :     0.016641  p :     0.058978
      px      :     0.011877
      py      :     0.030460
 72 H s       :     0.823358  s :     0.823358
      pz      :     0.019550  p :     0.054345
      px      :     0.023415
      py      :     0.011380
 73 H s       :     0.816769  s :     0.816769
      pz      :     0.020843  p :     0.064034
      px      :     0.024736
      py      :     0.018455
 74 H s       :     0.820638  s :     0.820638
      pz      :     0.030102  p :     0.056300
      px      :     0.012073
      py      :     0.014125
 75 C s       :     2.756751  s :     2.756751
      pz      :     0.993215  p :     3.016315
      px      :     1.001007
      py      :     1.022093
      dz2     :     0.062214  d :     0.444748
      dxz     :     0.128712
      dyz     :     0.102122
      dx2y2   :     0.085161
      dxy     :     0.066539
      f0      :     0.006429  f :     0.047084
      f+1     :     0.002613
      f-1     :     0.012881
      f+2     :     0.007023
      f-2     :     0.006830
      f+3     :     0.007831
      f-3     :     0.003476
 76 C s       :     2.753116  s :     2.753116
      pz      :     1.011174  p :     3.011864
      px      :     1.003331
      py      :     0.997360
      dz2     :     0.109372  d :     0.451292
      dxz     :     0.079912
      dyz     :     0.114104
      dx2y2   :     0.064727
      dxy     :     0.083178
      f0      :     0.010828  f :     0.046733
      f+1     :     0.004390
      f-1     :     0.008505
      f+2     :     0.008534
      f-2     :     0.006822
      f+3     :     0.003811
      f-3     :     0.003844
 77 C s       :     2.771777  s :     2.771777
      pz      :     1.004514  p :     3.013749
      px      :     1.010341
      py      :     0.998894
      dz2     :     0.083079  d :     0.411639
      dxz     :     0.054834
      dyz     :     0.108307
      dx2y2   :     0.101730
      dxy     :     0.063690
      f0      :     0.007028  f :     0.042596
      f+1     :     0.005485
      f-1     :     0.005873
      f+2     :     0.004462
      f-2     :     0.008812
      f+3     :     0.005854
      f-3     :     0.005082
 78 C s       :     2.768503  s :     2.768503
      pz      :     1.003679  p :     3.020853
      px      :     1.018133
      py      :     0.999040
      dz2     :     0.083575  d :     0.401391
      dxz     :     0.095285
      dyz     :     0.085234
      dx2y2   :     0.060361
      dxy     :     0.076935
      f0      :     0.009193  f :     0.042363
      f+1     :     0.004734
      f-1     :     0.008545
      f+2     :     0.006492
      f-2     :     0.003304
      f+3     :     0.004102
      f-3     :     0.005993
 79 C s       :     2.760411  s :     2.760411
      pz      :     1.008836  p :     3.018592
      px      :     1.016221
      py      :     0.993535
      dz2     :     0.107083  d :     0.429165
      dxz     :     0.068477
      dyz     :     0.108654
      dx2y2   :     0.055294
      dxy     :     0.089659
      f0      :     0.005973  f :     0.044514
      f+1     :     0.007298
      f-1     :     0.010667
      f+2     :     0.005055
      f-2     :     0.007166
      f+3     :     0.003746
      f-3     :     0.004609
 80 H s       :     0.820348  s :     0.820348
      pz      :     0.019988  p :     0.053078
      px      :     0.022383
      py      :     0.010706
 81 H s       :     0.816836  s :     0.816836
      pz      :     0.017195  p :     0.054253
      px      :     0.025750
      py      :     0.011309
 82 H s       :     0.819499  s :     0.819499
      pz      :     0.015195  p :     0.059677
      px      :     0.017703
      py      :     0.026780
 83 H s       :     0.811404  s :     0.811404
      pz      :     0.013684  p :     0.055009
      px      :     0.027468
      py      :     0.013857
 84 H s       :     0.822619  s :     0.822619
      pz      :     0.011116  p :     0.054066
      px      :     0.031920
      py      :     0.011030
 85 H s       :     0.816046  s :     0.816046
      pz      :     0.023286  p :     0.058740
      px      :     0.016764
      py      :     0.018689
 86 H s       :     0.818955  s :     0.818955
      pz      :     0.014870  p :     0.062369
      px      :     0.023715
      py      :     0.023784
 87 H s       :     0.821017  s :     0.821017
      pz      :     0.018737  p :     0.054132
      px      :     0.024301
      py      :     0.011094
 88 H s       :     0.818461  s :     0.818461
      pz      :     0.012526  p :     0.053117
      px      :     0.019109
      py      :     0.021482
 89 H s       :     0.819761  s :     0.819761
      pz      :     0.012874  p :     0.058695
      px      :     0.030105
      py      :     0.015716


                      *****************************
                      * 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      6.1734     6.0000    -0.1734     3.8746     3.8746    -0.0000
  1 C      6.1827     6.0000    -0.1827     3.8963     3.8963    -0.0000
  2 C      6.1598     6.0000    -0.1598     3.8834     3.8834    -0.0000
  3 C      6.1591     6.0000    -0.1591     3.8886     3.8886     0.0000
  4 C      6.1953     6.0000    -0.1953     3.8693     3.8693     0.0000
  5 H      0.9278     1.0000     0.0722     0.9747     0.9747    -0.0000
  6 H      0.9110     1.0000     0.0890     0.9714     0.9714    -0.0000
  7 H      0.9114     1.0000     0.0886     0.9725     0.9725     0.0000
  8 H      0.9101     1.0000     0.0899     0.9778     0.9778    -0.0000
  9 H      0.8994     1.0000     0.1006     0.9685     0.9685     0.0000
 10 H      0.9084     1.0000     0.0916     0.9704     0.9704    -0.0000
 11 H      0.9097     1.0000     0.0903     0.9738     0.9738    -0.0000
 12 H      0.9066     1.0000     0.0934     0.9711     0.9711     0.0000
 13 H      0.9131     1.0000     0.0869     0.9762     0.9762     0.0000
 14 H      0.9280     1.0000     0.0720     0.9777     0.9777     0.0000
 15 C      6.1932     6.0000    -0.1932     3.8655     3.8655    -0.0000
 16 C      6.1179     6.0000    -0.1179     3.8925     3.8925     0.0000
 17 C      6.1639     6.0000    -0.1639     3.9230     3.9230     0.0000
 18 C      6.1229     6.0000    -0.1229     3.8974     3.8974    -0.0000
 19 C      6.1874     6.0000    -0.1874     3.8910     3.8910    -0.0000
 20 H      0.9138     1.0000     0.0862     0.9705     0.9705    -0.0000
 21 H      0.9208     1.0000     0.0792     0.9750     0.9750    -0.0000
 22 H      0.9388     1.0000     0.0612     0.9861     0.9861     0.0000
 23 H      0.9253     1.0000     0.0747     0.9899     0.9899    -0.0000
 24 H      0.9239     1.0000     0.0761     0.9750     0.9750     0.0000
 25 H      0.9172     1.0000     0.0828     0.9788     0.9788     0.0000
 26 H      0.9230     1.0000     0.0770     0.9795     0.9795     0.0000
 27 H      0.9064     1.0000     0.0936     0.9759     0.9759     0.0000
 28 H      0.9371     1.0000     0.0629     0.9853     0.9853    -0.0000
 29 H      0.9116     1.0000     0.0884     0.9785     0.9785    -0.0000
 30 C      6.1814     6.0000    -0.1814     3.9011     3.9011    -0.0000
 31 C      6.1535     6.0000    -0.1535     3.8743     3.8743     0.0000
 32 C      6.0655     6.0000    -0.0655     3.8922     3.8922     0.0000
 33 C      6.2084     6.0000    -0.2084     3.8955     3.8955    -0.0000
 34 C      6.1982     6.0000    -0.1982     3.8930     3.8930    -0.0000
 35 H      0.9065     1.0000     0.0935     0.9795     0.9795    -0.0000
 36 H      0.9173     1.0000     0.0827     0.9743     0.9743    -0.0000
 37 H      0.9224     1.0000     0.0776     0.9738     0.9738    -0.0000
 38 H      0.9241     1.0000     0.0759     0.9779     0.9779    -0.0000
 39 H      0.9714     1.0000     0.0286     1.0204     1.0204     0.0000
 40 H      0.9100     1.0000     0.0900     0.9759     0.9759    -0.0000
 41 H      0.9152     1.0000     0.0848     0.9743     0.9743    -0.0000
 42 H      0.9098     1.0000     0.0902     0.9769     0.9769    -0.0000
 43 H      0.9229     1.0000     0.0771     0.9762     0.9762    -0.0000
 44 H      0.8978     1.0000     0.1022     0.9708     0.9708    -0.0000
 45 C      6.1775     6.0000    -0.1775     3.8866     3.8866     0.0000
 46 C      6.1837     6.0000    -0.1837     3.8971     3.8971     0.0000
 47 C      6.1889     6.0000    -0.1889     3.8886     3.8886     0.0000
 48 C      6.0991     6.0000    -0.0991     3.9131     3.9131    -0.0000
 49 C      6.1940     6.0000    -0.1940     3.9066     3.9066    -0.0000
 50 H      0.9114     1.0000     0.0886     0.9733     0.9733     0.0000
 51 H      0.9166     1.0000     0.0834     0.9739     0.9739     0.0000
 52 H      0.9005     1.0000     0.0995     0.9740     0.9740     0.0000
 53 H      0.9287     1.0000     0.0713     0.9732     0.9732     0.0000
 54 H      0.9254     1.0000     0.0746     0.9731     0.9731    -0.0000
 55 H      0.9076     1.0000     0.0924     0.9722     0.9722    -0.0000
 56 H      0.9202     1.0000     0.0798     0.9836     0.9836    -0.0000
 57 H      0.9187     1.0000     0.0813     0.9769     0.9769    -0.0000
 58 H      0.9133     1.0000     0.0867     0.9797     0.9797    -0.0000
 59 H      0.9150     1.0000     0.0850     0.9765     0.9765    -0.0000
 60 C      6.1760     6.0000    -0.1760     3.8752     3.8752     0.0000
 61 C      6.1426     6.0000    -0.1426     3.8923     3.8923    -0.0000
 62 C      6.1650     6.0000    -0.1650     3.9161     3.9161    -0.0000
 63 C      6.1627     6.0000    -0.1627     3.8888     3.8888    -0.0000
 64 C      6.2069     6.0000    -0.2069     3.9140     3.9140     0.0000
 65 H      0.9059     1.0000     0.0941     0.9755     0.9755     0.0000
 66 H      0.9252     1.0000     0.0748     0.9767     0.9767    -0.0000
 67 H      0.9127     1.0000     0.0873     0.9736     0.9736    -0.0000
 68 H      0.9254     1.0000     0.0746     0.9849     0.9849     0.0000
 69 H      0.9270     1.0000     0.0730     0.9769     0.9769    -0.0000
 70 H      0.9072     1.0000     0.0928     0.9775     0.9775    -0.0000
 71 H      0.9182     1.0000     0.0818     0.9775     0.9775    -0.0000
 72 H      0.9053     1.0000     0.0947     0.9723     0.9723    -0.0000
 73 H      0.9124     1.0000     0.0876     0.9724     0.9724     0.0000
 74 H      0.9049     1.0000     0.0951     0.9688     0.9688     0.0000
 75 C      6.1734     6.0000    -0.1734     3.8985     3.8985    -0.0000
 76 C      6.1391     6.0000    -0.1391     3.8906     3.8906    -0.0000
 77 C      6.1523     6.0000    -0.1523     3.8890     3.8890    -0.0000
 78 C      6.1678     6.0000    -0.1678     3.9083     3.9083    -0.0000
 79 C      6.1888     6.0000    -0.1888     3.8895     3.8895    -0.0000
 80 H      0.9052     1.0000     0.0948     0.9697     0.9697     0.0000
 81 H      0.9310     1.0000     0.0690     0.9723     0.9723    -0.0000
 82 H      0.9072     1.0000     0.0928     0.9765     0.9765    -0.0000
 83 H      0.9391     1.0000     0.0609     0.9757     0.9757    -0.0000
 84 H      0.9120     1.0000     0.0880     0.9715     0.9715     0.0000
 85 H      0.9264     1.0000     0.0736     0.9791     0.9791    -0.0000
 86 H      0.9175     1.0000     0.0825     0.9810     0.9810    -0.0000
 87 H      0.9148     1.0000     0.0852     0.9721     0.9721    -0.0000
 88 H      0.9112     1.0000     0.0888     0.9678     0.9678     0.0000
 89 H      0.9129     1.0000     0.0871     0.9723     0.9723    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9649 B(  0-C ,  4-C ) :   0.9647 B(  0-C ,  5-H ) :   1.0018 
B(  0-C ,  6-H ) :   0.9932 B(  1-C ,  2-C ) :   0.9688 B(  1-C ,  7-H ) :   0.9916 
B(  1-C ,  8-H ) :   0.9940 B(  2-C ,  3-C ) :   0.9734 B(  2-C ,  9-H ) :   0.9903 
B(  2-C , 10-H ) :   0.9928 B(  3-C ,  4-C ) :   0.9547 B(  3-C , 11-H ) :   0.9900 
B(  3-C , 12-H ) :   0.9931 B(  4-C , 13-H ) :   0.9956 B(  4-C , 14-H ) :   0.9950 
B( 15-C , 16-C ) :   0.9610 B( 15-C , 19-C ) :   0.9606 B( 15-C , 20-H ) :   0.9899 
B( 15-C , 21-H ) :   0.9913 B( 16-C , 17-C ) :   0.9673 B( 16-C , 22-H ) :   1.0057 
B( 16-C , 23-H ) :   0.9947 B( 17-C , 18-C ) :   0.9799 B( 17-C , 24-H ) :   0.9978 
B( 17-C , 25-H ) :   0.9955 B( 18-C , 19-C ) :   0.9643 B( 18-C , 26-H ) :   0.9978 
B( 18-C , 27-H ) :   0.9848 B( 19-C , 28-H ) :   0.9999 B( 19-C , 29-H ) :   0.9927 
B( 30-C , 31-C ) :   0.9625 B( 30-C , 34-C ) :   0.9788 B( 30-C , 35-H ) :   0.9904 
B( 30-C , 36-H ) :   0.9891 B( 31-C , 32-C ) :   0.9714 B( 31-C , 37-H ) :   0.9945 
B( 31-C , 38-H ) :   0.9960 B( 32-C , 33-C ) :   0.9608 B( 32-C , 39-H ) :   1.0046 
B( 32-C , 40-H ) :   0.9887 B( 33-C , 34-C ) :   0.9701 B( 33-C , 41-H ) :   0.9924 
B( 33-C , 42-H ) :   0.9883 B( 34-C , 43-H ) :   0.9988 B( 34-C , 44-H ) :   0.9849 
B( 45-C , 46-C ) :   0.9773 B( 45-C , 49-C ) :   0.9618 B( 45-C , 50-H ) :   0.9933 
B( 45-C , 51-H ) :   0.9921 B( 46-C , 47-C ) :   0.9662 B( 46-C , 52-H ) :   0.9876 
B( 46-C , 53-H ) :   0.9893 B( 47-C , 48-C ) :   0.9811 B( 47-C , 54-H ) :   0.9935 
B( 47-C , 55-H ) :   0.9879 B( 48-C , 49-C ) :   0.9879 B( 48-C , 56-H ) :   0.9838 
B( 48-C , 57-H ) :   0.9827 B( 49-C , 58-H ) :   0.9926 B( 49-C , 59-H ) :   0.9907 
B( 60-C , 61-C ) :   0.9601 B( 60-C , 64-C ) :   0.9631 B( 60-C , 65-H ) :   0.9844 
B( 60-C , 66-H ) :   1.0054 B( 61-C , 62-C ) :   0.9730 B( 61-C , 67-H ) :   0.9951 
B( 61-C , 68-H ) :   0.9962 B( 62-C , 63-C ) :   0.9812 B( 62-C , 69-H ) :   0.9947 
B( 62-C , 70-H ) :   0.9902 B( 63-C , 64-C ) :   0.9803 B( 63-C , 71-H ) :   0.9903 
B( 63-C , 72-H ) :   0.9820 B( 64-C , 73-H ) :   1.0006 B( 64-C , 74-H ) :   0.9886 
B( 75-C , 76-C ) :   0.9790 B( 75-C , 79-C ) :   0.9696 B( 75-C , 80-H ) :   0.9882 
B( 75-C , 81-H ) :   0.9880 B( 76-C , 77-C ) :   0.9634 B( 76-C , 82-H ) :   0.9843 
B( 76-C , 83-H ) :   0.9997 B( 77-C , 78-C ) :   0.9779 B( 77-C , 84-H ) :   0.9801 
B( 77-C , 85-H ) :   0.9994 B( 78-C , 79-C ) :   0.9698 B( 78-C , 86-H ) :   0.9981 
B( 78-C , 87-H ) :   0.9881 B( 79-C , 88-H ) :   0.9958 B( 79-C , 89-H ) :   0.9918 


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

Total SCF time: 0 days 0 hours 4 min 23 sec 

Total time                  ....     263.782 sec
Sum of individual times     ....     259.783 sec  ( 98.5%)

Fock matrix formation       ....     245.863 sec  ( 93.2%)
  Split-RI-J                ....      20.493 sec  (  8.3% of F)
  Chain of spheres X        ....     224.473 sec  ( 91.3% of F)
Diagonalization             ....       2.059 sec  (  0.8%)
Density matrix formation    ....       0.308 sec  (  0.1%)
Population analysis         ....       0.547 sec  (  0.2%)
Initial guess               ....       1.974 sec  (  0.7%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.673 sec  (  0.6%)
SOSCF solution              ....       1.925 sec  (  0.7%)

Maximum memory used throughout the entire SCF-calculation: 294.6 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.143 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.899 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 (    1.835 sec)
  Aux angular momentum 1               ... done (    2.768 sec)
  Aux angular momentum 2               ... done (    2.958 sec)
  Aux angular momentum 3               ... done (    1.934 sec)
  Aux angular momentum 4               ... done (    0.801 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.602 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.777 sec

IA-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.320 sec

  Phase 2 completed in     7.744 sec
RI-Integral transformation completed in    18.355 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 =  1248.068 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.063401739 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                  ...    24114
Total number of batches                      ...      419
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4107.0 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6509e-01 (   9.1 sec)
     CP-SCF ITERATION   1:   3.5055e-02 (   9.2 sec)
     CP-SCF ITERATION   2:   8.0317e-03 (   9.3 sec)
     CP-SCF ITERATION   3:   1.6689e-03 (   9.3 sec)
     CP-SCF ITERATION   4:   5.1630e-04 (   9.4 sec)
     CP-SCF ITERATION   5:   9.9498e-05 (   9.3 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                  ...   403997
Total number of batches                      ...     6356
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4489
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 :   -0.180598
   1 C :   -0.190376
   2 C :   -0.168109
   3 C :   -0.166721
   4 C :   -0.201697
   5 H :    0.075833
   6 H :    0.092842
   7 H :    0.092494
   8 H :    0.093457
   9 H :    0.104694
  10 H :    0.095463
  11 H :    0.094156
  12 H :    0.097074
  13 H :    0.090830
  14 H :    0.074634
  15 C :   -0.200918
  16 C :   -0.126081
  17 C :   -0.171434
  18 C :   -0.130533
  19 C :   -0.193877
  20 H :    0.090168
  21 H :    0.082729
  22 H :    0.064923
  23 H :    0.079239
  24 H :    0.080007
  25 H :    0.086454
  26 H :    0.080720
  27 H :    0.097389
  28 H :    0.066107
  29 H :    0.092144
  30 C :   -0.188655
  31 C :   -0.161995
  32 C :   -0.072685
  33 C :   -0.215206
  34 C :   -0.205907
  35 H :    0.097310
  36 H :    0.086379
  37 H :    0.081736
  38 H :    0.079979
  39 H :    0.031302
  40 H :    0.094014
  41 H :    0.088654
  42 H :    0.094009
  43 H :    0.080797
  44 H :    0.106134
  45 C :   -0.185373
  46 C :   -0.191247
  47 C :   -0.196787
  48 C :   -0.106541
  49 C :   -0.201373
  50 H :    0.092397
  51 H :    0.087096
  52 H :    0.103330
  53 H :    0.075131
  54 H :    0.078467
  55 H :    0.096228
  56 H :    0.083808
  57 H :    0.085065
  58 H :    0.090381
  59 H :    0.089122
  60 C :   -0.182782
  61 C :   -0.150142
  62 C :   -0.172786
  63 C :   -0.171452
  64 C :   -0.214249
  65 H :    0.097151
  66 H :    0.078849
  67 H :    0.091329
  68 H :    0.078256
  69 H :    0.076823
  70 H :    0.096723
  71 H :    0.085961
  72 H :    0.098404
  73 H :    0.091685
  74 H :    0.098713
  75 C :   -0.181687
  76 C :   -0.146566
  77 C :   -0.160034
  78 C :   -0.175292
  79 C :   -0.196753
  80 H :    0.098695
  81 H :    0.073029
  82 H :    0.096700
  83 H :    0.064781
  84 H :    0.091642
  85 H :    0.077611
  86 H :    0.086311
  87 H :    0.088919
  88 H :    0.092814
  89 H :    0.090767
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.257248
   1 C :   -0.234368
   2 C :   -0.228753
   3 C :   -0.241612
   4 C :   -0.248864
   5 H :    0.120707
   6 H :    0.124792
   7 H :    0.126360
   8 H :    0.109173
   9 H :    0.119149
  10 H :    0.122612
  11 H :    0.131299
  12 H :    0.106688
  13 H :    0.123329
  14 H :    0.119068
  15 C :   -0.246724
  16 C :   -0.243867
  17 C :   -0.233160
  18 C :   -0.222937
  19 C :   -0.217118
  20 H :    0.120952
  21 H :    0.120880
  22 H :    0.122820
  23 H :    0.118122
  24 H :    0.117764
  25 H :    0.106242
  26 H :    0.118600
  27 H :    0.120638
  28 H :    0.110372
  29 H :    0.111099
  30 C :   -0.232962
  31 C :   -0.255189
  32 C :   -0.233074
  33 C :   -0.233777
  34 C :   -0.240274
  35 H :    0.121304
  36 H :    0.118512
  37 H :    0.119102
  38 H :    0.122960
  39 H :    0.113426
  40 H :    0.127002
  41 H :    0.121970
  42 H :    0.118871
  43 H :    0.119679
  44 H :    0.118467
  45 C :   -0.233123
  46 C :   -0.247712
  47 C :   -0.249305
  48 C :   -0.251112
  49 C :   -0.242916
  50 H :    0.115691
  51 H :    0.122005
  52 H :    0.115057
  53 H :    0.124611
  54 H :    0.125036
  55 H :    0.119453
  56 H :    0.125848
  57 H :    0.129787
  58 H :    0.128964
  59 H :    0.119641
  60 C :   -0.244089
  61 C :   -0.254698
  62 C :   -0.237633
  63 C :   -0.236896
  64 C :   -0.255381
  65 H :    0.124634
  66 H :    0.126717
  67 H :    0.122694
  68 H :    0.115479
  69 H :    0.125352
  70 H :    0.121429
  71 H :    0.120272
  72 H :    0.124130
  73 H :    0.120875
  74 H :    0.124741
  75 C :   -0.268067
  76 C :   -0.265748
  77 C :   -0.243361
  78 C :   -0.236632
  79 C :   -0.256018
  80 H :    0.128274
  81 H :    0.130403
  82 H :    0.122575
  83 H :    0.134962
  84 H :    0.125070
  85 H :    0.126848
  86 H :    0.120377
  87 H :    0.126563
  88 H :    0.130043
  89 H :    0.123129

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.774847  s :     2.774847
      pz      :     0.991197  p :     2.999489
      px      :     1.008292
      py      :     1.000000
      dz2     :     0.085359  d :     0.436138
      dxz     :     0.109366
      dyz     :     0.085528
      dx2y2   :     0.070725
      dxy     :     0.085160
      f0      :     0.009013  f :     0.046774
      f+1     :     0.006112
      f-1     :     0.006495
      f+2     :     0.006579
      f-2     :     0.006222
      f+3     :     0.006237
      f-3     :     0.006116
  1 C s       :     2.787808  s :     2.787808
      pz      :     0.998942  p :     3.006401
      px      :     1.005500
      py      :     1.001959
      dz2     :     0.096840  d :     0.397830
      dxz     :     0.066644
      dyz     :     0.093497
      dx2y2   :     0.105574
      dxy     :     0.035275
      f0      :     0.007208  f :     0.042330
      f+1     :     0.007502
      f-1     :     0.006874
      f+2     :     0.005106
      f-2     :     0.007782
      f+3     :     0.004723
      f-3     :     0.003135
  2 C s       :     2.793925  s :     2.793925
      pz      :     0.984347  p :     2.998557
      px      :     1.015249
      py      :     0.998962
      dz2     :     0.074945  d :     0.395200
      dxz     :     0.075235
      dyz     :     0.090723
      dx2y2   :     0.067085
      dxy     :     0.087211
      f0      :     0.004732  f :     0.041071
      f+1     :     0.006026
      f-1     :     0.007363
      f+2     :     0.005462
      f-2     :     0.005879
      f+3     :     0.004361
      f-3     :     0.007249
  3 C s       :     2.764045  s :     2.764045
      pz      :     0.995134  p :     3.014999
      px      :     1.022494
      py      :     0.997372
      dz2     :     0.100856  d :     0.417168
      dxz     :     0.096777
      dyz     :     0.074336
      dx2y2   :     0.101293
      dxy     :     0.043905
      f0      :     0.006948  f :     0.045401
      f+1     :     0.006832
      f-1     :     0.009560
      f+2     :     0.006733
      f-2     :     0.005859
      f+3     :     0.005433
      f-3     :     0.004035
  4 C s       :     2.771726  s :     2.771726
      pz      :     0.986781  p :     3.011243
      px      :     1.015123
      py      :     1.009339
      dz2     :     0.084772  d :     0.420600
      dxz     :     0.083323
      dyz     :     0.109647
      dx2y2   :     0.081662
      dxy     :     0.061195
      f0      :     0.008606  f :     0.045296
      f+1     :     0.006880
      f-1     :     0.006526
      f+2     :     0.006062
      f-2     :     0.006149
      f+3     :     0.004648
      f-3     :     0.006424
  5 H s       :     0.815805  s :     0.815805
      pz      :     0.016585  p :     0.063489
      px      :     0.020457
      py      :     0.026446
  6 H s       :     0.815423  s :     0.815423
      pz      :     0.024663  p :     0.059785
      px      :     0.022069
      py      :     0.013053
  7 H s       :     0.816758  s :     0.816758
      pz      :     0.011462  p :     0.056882
      px      :     0.033915
      py      :     0.011506
  8 H s       :     0.819602  s :     0.819602
      pz      :     0.016547  p :     0.071226
      px      :     0.017347
      py      :     0.037332
  9 H s       :     0.814710  s :     0.814710
      pz      :     0.016538  p :     0.066141
      px      :     0.030026
      py      :     0.019577
 10 H s       :     0.818208  s :     0.818208
      pz      :     0.027827  p :     0.059180
      px      :     0.014745
      py      :     0.016608
 11 H s       :     0.809984  s :     0.809984
      pz      :     0.012052  p :     0.058716
      px      :     0.013810
      py      :     0.032854
 12 H s       :     0.815883  s :     0.815883
      pz      :     0.021564  p :     0.077430
      px      :     0.036589
      py      :     0.019276
 13 H s       :     0.812575  s :     0.812575
      pz      :     0.023407  p :     0.064097
      px      :     0.016693
      py      :     0.023996
 14 H s       :     0.814481  s :     0.814481
      pz      :     0.017666  p :     0.066451
      px      :     0.032058
      py      :     0.016727
 15 C s       :     2.789895  s :     2.789895
      pz      :     1.001916  p :     3.004318
      px      :     1.006343
      py      :     0.996059
      dz2     :     0.079734  d :     0.409742
      dxz     :     0.105430
      dyz     :     0.084732
      dx2y2   :     0.062474
      dxy     :     0.077372
      f0      :     0.008229  f :     0.042769
      f+1     :     0.006190
      f-1     :     0.006074
      f+2     :     0.006314
      f-2     :     0.006042
      f+3     :     0.005859
      f-3     :     0.004060
 16 C s       :     2.767262  s :     2.767262
      pz      :     0.998664  p :     3.007733
      px      :     1.011438
      py      :     0.997630
      dz2     :     0.102663  d :     0.422765
      dxz     :     0.074594
      dyz     :     0.103766
      dx2y2   :     0.096388
      dxy     :     0.045354
      f0      :     0.008181  f :     0.046107
      f+1     :     0.008051
      f-1     :     0.006705
      f+2     :     0.005859
      f-2     :     0.009228
      f+3     :     0.005377
      f-3     :     0.002706
 17 C s       :     2.755211  s :     2.755211
      pz      :     0.990761  p :     3.010791
      px      :     1.016241
      py      :     1.003788
      dz2     :     0.073435  d :     0.420606
      dxz     :     0.086249
      dyz     :     0.100208
      dx2y2   :     0.069833
      dxy     :     0.090881
      f0      :     0.005755  f :     0.046552
      f+1     :     0.006272
      f-1     :     0.008314
      f+2     :     0.005781
      f-2     :     0.007276
      f+3     :     0.004716
      f-3     :     0.008439
 18 C s       :     2.778614  s :     2.778614
      pz      :     0.983049  p :     3.005951
      px      :     1.015182
      py      :     1.007720
      dz2     :     0.093118  d :     0.394978
      dxz     :     0.087928
      dyz     :     0.063402
      dx2y2   :     0.095974
      dxy     :     0.054555
      f0      :     0.006392  f :     0.043394
      f+1     :     0.004957
      f-1     :     0.009068
      f+2     :     0.006470
      f-2     :     0.006051
      f+3     :     0.006335
      f-3     :     0.004121
 19 C s       :     2.796593  s :     2.796593
      pz      :     0.990664  p :     3.009678
      px      :     1.014157
      py      :     1.004857
      dz2     :     0.084367  d :     0.372424
      dxz     :     0.054453
      dyz     :     0.096708
      dx2y2   :     0.073736
      dxy     :     0.063159
      f0      :     0.005860  f :     0.038423
      f+1     :     0.007470
      f-1     :     0.005532
      f+2     :     0.004828
      f-2     :     0.004840
      f+3     :     0.003908
      f-3     :     0.005983
 20 H s       :     0.818014  s :     0.818014
      pz      :     0.024720  p :     0.061034
      px      :     0.021779
      py      :     0.014535
 21 H s       :     0.817080  s :     0.817080
      pz      :     0.016015  p :     0.062040
      px      :     0.017395
      py      :     0.028629
 22 H s       :     0.811207  s :     0.811207
      pz      :     0.017437  p :     0.065973
      px      :     0.017226
      py      :     0.031310
 23 H s       :     0.815068  s :     0.815068
      pz      :     0.013797  p :     0.066810
      px      :     0.037447
      py      :     0.015566
 24 H s       :     0.812350  s :     0.812350
      pz      :     0.029073  p :     0.069886
      px      :     0.020030
      py      :     0.020783
 25 H s       :     0.816860  s :     0.816860
      pz      :     0.021743  p :     0.076898
      px      :     0.032139
      py      :     0.023016
 26 H s       :     0.810523  s :     0.810523
      pz      :     0.020749  p :     0.070877
      px      :     0.034177
      py      :     0.015951
 27 H s       :     0.814338  s :     0.814338
      pz      :     0.013874  p :     0.065024
      px      :     0.015552
      py      :     0.035598
 28 H s       :     0.819905  s :     0.819905
      pz      :     0.015372  p :     0.069723
      px      :     0.035909
      py      :     0.018442
 29 H s       :     0.820205  s :     0.820205
      pz      :     0.027491  p :     0.068696
      px      :     0.015791
      py      :     0.025414
 30 C s       :     2.793264  s :     2.793264
      pz      :     1.008508  p :     3.000765
      px      :     0.993619
      py      :     0.998638
      dz2     :     0.091238  d :     0.395998
      dxz     :     0.104555
      dyz     :     0.050528
      dx2y2   :     0.085974
      dxy     :     0.063704
      f0      :     0.006925  f :     0.042936
      f+1     :     0.006222
      f-1     :     0.006970
      f+2     :     0.004518
      f-2     :     0.007827
      f+3     :     0.005527
      f-3     :     0.004946
 31 C s       :     2.767304  s :     2.767304
      pz      :     1.004913  p :     2.998638
      px      :     0.993573
      py      :     1.000152
      dz2     :     0.090352  d :     0.441739
      dxz     :     0.064357
      dyz     :     0.120431
      dx2y2   :     0.110170
      dxy     :     0.056429
      f0      :     0.008191  f :     0.047508
      f+1     :     0.006377
      f-1     :     0.007053
      f+2     :     0.006271
      f-2     :     0.008146
      f+3     :     0.007255
      f-3     :     0.004214
 32 C s       :     2.767736  s :     2.767736
      pz      :     0.999267  p :     3.009654
      px      :     1.000310
      py      :     1.010076
      dz2     :     0.110506  d :     0.410414
      dxz     :     0.054440
      dyz     :     0.059047
      dx2y2   :     0.074310
      dxy     :     0.112111
      f0      :     0.004904  f :     0.045270
      f+1     :     0.005115
      f-1     :     0.006259
      f+2     :     0.008485
      f-2     :     0.006717
      f+3     :     0.005956
      f-3     :     0.007834
 33 C s       :     2.787090  s :     2.787090
      pz      :     1.007478  p :     3.006022
      px      :     1.003043
      py      :     0.995501
      dz2     :     0.055102  d :     0.398258
      dxz     :     0.089060
      dyz     :     0.093355
      dx2y2   :     0.095987
      dxy     :     0.064753
      f0      :     0.006893  f :     0.042407
      f+1     :     0.004944
      f-1     :     0.005296
      f+2     :     0.006894
      f-2     :     0.005461
      f+3     :     0.006023
      f-3     :     0.006896
 34 C s       :     2.790066  s :     2.790066
      pz      :     1.014855  p :     3.005005
      px      :     0.989467
      py      :     1.000684
      dz2     :     0.075812  d :     0.404371
      dxz     :     0.065960
      dyz     :     0.082105
      dx2y2   :     0.073402
      dxy     :     0.107092
      f0      :     0.003894  f :     0.040832
      f+1     :     0.005189
      f-1     :     0.007242
      f+2     :     0.005348
      f-2     :     0.006158
      f+3     :     0.005560
      f-3     :     0.007442
 35 H s       :     0.815543  s :     0.815543
      pz      :     0.013001  p :     0.063152
      px      :     0.013839
      py      :     0.036313
 36 H s       :     0.820122  s :     0.820122
      pz      :     0.026237  p :     0.061366
      px      :     0.021194
      py      :     0.013936
 37 H s       :     0.816583  s :     0.816583
      pz      :     0.015312  p :     0.064314
      px      :     0.035610
      py      :     0.013392
 38 H s       :     0.808958  s :     0.808958
      pz      :     0.022889  p :     0.068082
      px      :     0.017088
      py      :     0.028105
 39 H s       :     0.812337  s :     0.812337
      pz      :     0.017301  p :     0.074237
      px      :     0.030007
      py      :     0.026929
 40 H s       :     0.810765  s :     0.810765
      pz      :     0.034872  p :     0.062233
      px      :     0.013139
      py      :     0.014222
 41 H s       :     0.814750  s :     0.814750
      pz      :     0.020023  p :     0.063280
      px      :     0.013652
      py      :     0.029604
 42 H s       :     0.816085  s :     0.816085
      pz      :     0.020937  p :     0.065044
      px      :     0.029664
      py      :     0.014444
 43 H s       :     0.814836  s :     0.814836
      pz      :     0.030920  p :     0.065485
      px      :     0.015753
      py      :     0.018812
 44 H s       :     0.815389  s :     0.815389
      pz      :     0.015692  p :     0.066144
      px      :     0.030842
      py      :     0.019610
 45 C s       :     2.797954  s :     2.797954
      pz      :     1.025056  p :     2.998461
      px      :     0.990190
      py      :     0.983215
      dz2     :     0.064074  d :     0.395612
      dxz     :     0.084814
      dyz     :     0.056962
      dx2y2   :     0.098336
      dxy     :     0.091425
      f0      :     0.005570  f :     0.041096
      f+1     :     0.003404
      f-1     :     0.003717
      f+2     :     0.005965
      f-2     :     0.006197
      f+3     :     0.007825
      f-3     :     0.008417
 46 C s       :     2.791713  s :     2.791713
      pz      :     1.011033  p :     3.003585
      px      :     0.999437
      py      :     0.993115
      dz2     :     0.065577  d :     0.409483
      dxz     :     0.072777
      dyz     :     0.082262
      dx2y2   :     0.085142
      dxy     :     0.103725
      f0      :     0.004150  f :     0.042932
      f+1     :     0.006844
      f-1     :     0.004186
      f+2     :     0.003721
      f-2     :     0.006736
      f+3     :     0.010272
      f-3     :     0.007023
 47 C s       :     2.791559  s :     2.791559
      pz      :     1.010389  p :     2.990320
      px      :     0.988901
      py      :     0.991029
      dz2     :     0.111474  d :     0.424823
      dxz     :     0.034584
      dyz     :     0.069611
      dx2y2   :     0.104240
      dxy     :     0.104914
      f0      :     0.005656  f :     0.042604
      f+1     :     0.004007
      f-1     :     0.004979
      f+2     :     0.006779
      f-2     :     0.005417
      f+3     :     0.008354
      f-3     :     0.007412
 48 C s       :     2.765417  s :     2.765417
      pz      :     1.005364  p :     3.004747
      px      :     1.008841
      py      :     0.990543
      dz2     :     0.054649  d :     0.432495
      dxz     :     0.098631
      dyz     :     0.079806
      dx2y2   :     0.108189
      dxy     :     0.091221
      f0      :     0.004253  f :     0.048453
      f+1     :     0.005944
      f-1     :     0.006150
      f+2     :     0.007305
      f-2     :     0.003623
      f+3     :     0.010074
      f-3     :     0.011103
 49 C s       :     2.777429  s :     2.777429
      pz      :     1.020378  p :     3.003185
      px      :     1.005618
      py      :     0.977189
      dz2     :     0.043871  d :     0.417879
      dxz     :     0.091019
      dyz     :     0.080327
      dx2y2   :     0.097670
      dxy     :     0.104993
      f0      :     0.003795  f :     0.044423
      f+1     :     0.006027
      f-1     :     0.004504
      f+2     :     0.006493
      f-2     :     0.004333
      f+3     :     0.008189
      f-3     :     0.011083
 50 H s       :     0.818029  s :     0.818029
      pz      :     0.035567  p :     0.066280
      px      :     0.016566
      py      :     0.014147
 51 H s       :     0.819831  s :     0.819831
      pz      :     0.019554  p :     0.058164
      px      :     0.026308
      py      :     0.012303
 52 H s       :     0.817478  s :     0.817478
      pz      :     0.020057  p :     0.067466
      px      :     0.016698
      py      :     0.030711
 53 H s       :     0.819929  s :     0.819929
      pz      :     0.028301  p :     0.055460
      px      :     0.013809
      py      :     0.013350
 54 H s       :     0.814164  s :     0.814164
      pz      :     0.034273  p :     0.060799
      px      :     0.013576
      py      :     0.012950
 55 H s       :     0.820146  s :     0.820146
      pz      :     0.013331  p :     0.060401
      px      :     0.032410
      py      :     0.014660
 56 H s       :     0.807432  s :     0.807432
      pz      :     0.028066  p :     0.066720
      px      :     0.016241
      py      :     0.022413
 57 H s       :     0.807631  s :     0.807631
      pz      :     0.029386  p :     0.062583
      px      :     0.019423
      py      :     0.013774
 58 H s       :     0.807542  s :     0.807542
      pz      :     0.027924  p :     0.063494
      px      :     0.020130
      py      :     0.015441
 59 H s       :     0.813360  s :     0.813360
      pz      :     0.026845  p :     0.066998
      px      :     0.014886
      py      :     0.025268
 60 C s       :     2.764132  s :     2.764132
      pz      :     1.005070  p :     2.999794
      px      :     0.998806
      py      :     0.995918
      dz2     :     0.060240  d :     0.432238
      dxz     :     0.087150
      dyz     :     0.102573
      dx2y2   :     0.105382
      dxy     :     0.076893
      f0      :     0.004790  f :     0.047925
      f+1     :     0.006244
      f-1     :     0.007860
      f+2     :     0.008300
      f-2     :     0.004243
      f+3     :     0.009820
      f-3     :     0.006669
 61 C s       :     2.744386  s :     2.744386
      pz      :     1.007164  p :     3.012387
      px      :     0.999605
      py      :     1.005618
      dz2     :     0.059985  d :     0.448044
      dxz     :     0.087376
      dyz     :     0.101694
      dx2y2   :     0.081175
      dxy     :     0.117814
      f0      :     0.005209  f :     0.049881
      f+1     :     0.006562
      f-1     :     0.006347
      f+2     :     0.005353
      f-2     :     0.008504
      f+3     :     0.007966
      f-3     :     0.009940
 62 C s       :     2.779844  s :     2.779844
      pz      :     0.989050  p :     2.988265
      px      :     0.997591
      py      :     1.001625
      dz2     :     0.089776  d :     0.423398
      dxz     :     0.054115
      dyz     :     0.103075
      dx2y2   :     0.107119
      dxy     :     0.069312
      f0      :     0.005228  f :     0.046125
      f+1     :     0.006060
      f-1     :     0.007154
      f+2     :     0.004659
      f-2     :     0.009162
      f+3     :     0.006588
      f-3     :     0.007274
 63 C s       :     2.788707  s :     2.788707
      pz      :     0.997673  p :     2.991116
      px      :     0.998441
      py      :     0.995002
      dz2     :     0.066551  d :     0.414313
      dxz     :     0.113677
      dyz     :     0.065268
      dx2y2   :     0.109762
      dxy     :     0.059055
      f0      :     0.006498  f :     0.042760
      f+1     :     0.005902
      f-1     :     0.004939
      f+2     :     0.007396
      f-2     :     0.004661
      f+3     :     0.005879
      f-3     :     0.007485
 64 C s       :     2.764357  s :     2.764357
      pz      :     1.011304  p :     3.010068
      px      :     0.997486
      py      :     1.001278
      dz2     :     0.071114  d :     0.433344
      dxz     :     0.068534
      dyz     :     0.086080
      dx2y2   :     0.100310
      dxy     :     0.107307
      f0      :     0.004823  f :     0.047611
      f+1     :     0.003464
      f-1     :     0.004918
      f+2     :     0.008651
      f-2     :     0.007441
      f+3     :     0.009906
      f-3     :     0.008407
 65 H s       :     0.814144  s :     0.814144
      pz      :     0.028129  p :     0.061222
      px      :     0.013816
      py      :     0.019276
 66 H s       :     0.804417  s :     0.804417
      pz      :     0.021900  p :     0.068866
      px      :     0.030543
      py      :     0.016423
 67 H s       :     0.811051  s :     0.811051
      pz      :     0.026324  p :     0.066255
      px      :     0.018456
      py      :     0.021475
 68 H s       :     0.807529  s :     0.807529
      pz      :     0.022036  p :     0.076992
      px      :     0.029080
      py      :     0.025876
 69 H s       :     0.815005  s :     0.815005
      pz      :     0.028261  p :     0.059643
      px      :     0.015873
      py      :     0.015509
 70 H s       :     0.815583  s :     0.815583
      pz      :     0.013271  p :     0.062988
      px      :     0.036684
      py      :     0.013033
 71 H s       :     0.815071  s :     0.815071
      pz      :     0.018197  p :     0.064657
      px      :     0.013255
      py      :     0.033205
 72 H s       :     0.815986  s :     0.815986
      pz      :     0.021534  p :     0.059884
      px      :     0.025630
      py      :     0.012720
 73 H s       :     0.809391  s :     0.809391
      pz      :     0.022526  p :     0.069733
      px      :     0.026985
      py      :     0.020222
 74 H s       :     0.813334  s :     0.813334
      pz      :     0.032705  p :     0.061925
      px      :     0.013491
      py      :     0.015729
 75 C s       :     2.754963  s :     2.754963
      pz      :     0.984695  p :     2.990553
      px      :     0.994087
      py      :     1.011772
      dz2     :     0.067229  d :     0.469408
      dxz     :     0.133011
      dyz     :     0.107638
      dx2y2   :     0.090276
      dxy     :     0.071254
      f0      :     0.007194  f :     0.053142
      f+1     :     0.003408
      f-1     :     0.013723
      f+2     :     0.008345
      f-2     :     0.007688
      f+3     :     0.008511
      f-3     :     0.004273
 76 C s       :     2.751277  s :     2.751277
      pz      :     1.001323  p :     2.986022
      px      :     0.995816
      py      :     0.988882
      dz2     :     0.113471  d :     0.475635
      dxz     :     0.084697
      dyz     :     0.119279
      dx2y2   :     0.070115
      dxy     :     0.088072
      f0      :     0.011603  f :     0.052814
      f+1     :     0.005202
      f-1     :     0.009592
      f+2     :     0.009426
      f-2     :     0.007799
      f+3     :     0.004586
      f-3     :     0.004606
 77 C s       :     2.770041  s :     2.770041
      pz      :     0.995789  p :     2.988199
      px      :     1.002976
      py      :     0.989433
      dz2     :     0.088130  d :     0.436660
      dxz     :     0.060375
      dyz     :     0.112676
      dx2y2   :     0.106434
      dxy     :     0.069045
      f0      :     0.007769  f :     0.048461
      f+1     :     0.006321
      f-1     :     0.006891
      f+2     :     0.005249
      f-2     :     0.009552
      f+3     :     0.006817
      f-3     :     0.005863
 78 C s       :     2.766777  s :     2.766777
      pz      :     0.994477  p :     2.994972
      px      :     1.010547
      py      :     0.989948
      dz2     :     0.089275  d :     0.426682
      dxz     :     0.099890
      dyz     :     0.089590
      dx2y2   :     0.065754
      dxy     :     0.082173
      f0      :     0.010163  f :     0.048202
      f+1     :     0.005646
      f-1     :     0.009373
      f+2     :     0.007191
      f-2     :     0.004042
      f+3     :     0.005037
      f-3     :     0.006749
 79 C s       :     2.758630  s :     2.758630
      pz      :     0.998896  p :     2.992751
      px      :     1.008881
      py      :     0.984975
      dz2     :     0.111864  d :     0.454157
      dxz     :     0.073414
      dyz     :     0.113141
      dx2y2   :     0.061132
      dxy     :     0.094605
      f0      :     0.007099  f :     0.050480
      f+1     :     0.008059
      f-1     :     0.011509
      f+2     :     0.005910
      f-2     :     0.007899
      f+3     :     0.004549
      f-3     :     0.005455
 80 H s       :     0.813142  s :     0.813142
      pz      :     0.022060  p :     0.058584
      px      :     0.024398
      py      :     0.012126
 81 H s       :     0.809582  s :     0.809582
      pz      :     0.019177  p :     0.060016
      px      :     0.028131
      py      :     0.012708
 82 H s       :     0.812255  s :     0.812255
      pz      :     0.016734  p :     0.065170
      px      :     0.019278
      py      :     0.029158
 83 H s       :     0.804123  s :     0.804123
      pz      :     0.015258  p :     0.060915
      px      :     0.030138
      py      :     0.015520
 84 H s       :     0.815366  s :     0.815366
      pz      :     0.012514  p :     0.059565
      px      :     0.034674
      py      :     0.012377
 85 H s       :     0.808736  s :     0.808736
      pz      :     0.025530  p :     0.064415
      px      :     0.018367
      py      :     0.020518
 86 H s       :     0.811663  s :     0.811663
      pz      :     0.016371  p :     0.067960
      px      :     0.025686
      py      :     0.025903
 87 H s       :     0.813767  s :     0.813767
      pz      :     0.020703  p :     0.059670
      px      :     0.026507
      py      :     0.012459
 88 H s       :     0.811190  s :     0.811190
      pz      :     0.014090  p :     0.058767
      px      :     0.020926
      py      :     0.023751
 89 H s       :     0.812487  s :     0.812487
      pz      :     0.014319  p :     0.064384
      px      :     0.032689
      py      :     0.017377


                      *****************************
                      * 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      6.1806     6.0000    -0.1806     3.9848     3.6613     0.3236
  1 C      6.1904     6.0000    -0.1904     4.0080     3.6794     0.3285
  2 C      6.1681     6.0000    -0.1681     3.9953     3.6660     0.3293
  3 C      6.1667     6.0000    -0.1667     3.9984     3.6805     0.3180
  4 C      6.2017     6.0000    -0.2017     3.9805     3.6557     0.3248
  5 H      0.9242     1.0000     0.0758     0.9850     0.9300     0.0550
  6 H      0.9072     1.0000     0.0928     0.9806     0.9267     0.0539
  7 H      0.9075     1.0000     0.0925     0.9818     0.9271     0.0546
  8 H      0.9065     1.0000     0.0935     0.9871     0.9365     0.0506
  9 H      0.8953     1.0000     0.1047     0.9773     0.9268     0.0504
 10 H      0.9045     1.0000     0.0955     0.9796     0.9253     0.0543
 11 H      0.9058     1.0000     0.0942     0.9830     0.9293     0.0537
 12 H      0.9029     1.0000     0.0971     0.9804     0.9320     0.0484
 13 H      0.9092     1.0000     0.0908     0.9854     0.9326     0.0528
 14 H      0.9254     1.0000     0.0746     0.9897     0.9330     0.0567
 15 C      6.2009     6.0000    -0.2009     3.9800     3.6470     0.3330
 16 C      6.1261     6.0000    -0.1261     4.0007     3.6813     0.3194
 17 C      6.1714     6.0000    -0.1714     4.0295     3.7167     0.3127
 18 C      6.1305     6.0000    -0.1305     4.0036     3.6854     0.3182
 19 C      6.1939     6.0000    -0.1939     4.0016     3.6699     0.3317
 20 H      0.9098     1.0000     0.0902     0.9800     0.9260     0.0540
 21 H      0.9173     1.0000     0.0827     0.9853     0.9296     0.0558
 22 H      0.9351     1.0000     0.0649     0.9960     0.9421     0.0539
 23 H      0.9208     1.0000     0.0792     0.9988     0.9483     0.0504
 24 H      0.9200     1.0000     0.0800     0.9846     0.9343     0.0502
 25 H      0.9135     1.0000     0.0865     0.9885     0.9403     0.0482
 26 H      0.9193     1.0000     0.0807     0.9892     0.9384     0.0508
 27 H      0.9026     1.0000     0.0974     0.9849     0.9347     0.0503
 28 H      0.9339     1.0000     0.0661     0.9964     0.9424     0.0540
 29 H      0.9079     1.0000     0.0921     0.9879     0.9366     0.0514
 30 C      6.1887     6.0000    -0.1887     4.0113     3.6842     0.3271
 31 C      6.1620     6.0000    -0.1620     3.9852     3.6644     0.3208
 32 C      6.0727     6.0000    -0.0727     3.9940     3.6807     0.3133
 33 C      6.2152     6.0000    -0.2152     4.0078     3.6786     0.3292
 34 C      6.2059     6.0000    -0.2059     4.0076     3.6738     0.3338
 35 H      0.9027     1.0000     0.0973     0.9884     0.9370     0.0514
 36 H      0.9136     1.0000     0.0864     0.9839     0.9305     0.0534
 37 H      0.9183     1.0000     0.0817     0.9834     0.9311     0.0523
 38 H      0.9200     1.0000     0.0800     0.9876     0.9367     0.0510
 39 H      0.9687     1.0000     0.0313     1.0329     0.9786     0.0543
 40 H      0.9060     1.0000     0.0940     0.9848     0.9333     0.0515
 41 H      0.9113     1.0000     0.0887     0.9838     0.9305     0.0533
 42 H      0.9060     1.0000     0.0940     0.9862     0.9341     0.0521
 43 H      0.9192     1.0000     0.0808     0.9862     0.9314     0.0547
 44 H      0.8939     1.0000     0.1061     0.9795     0.9282     0.0513
 45 C      6.1854     6.0000    -0.1854     3.9982     3.6679     0.3303
 46 C      6.1912     6.0000    -0.1912     4.0078     3.6806     0.3272
 47 C      6.1968     6.0000    -0.1968     4.0016     3.6718     0.3298
 48 C      6.1065     6.0000    -0.1065     4.0165     3.7054     0.3111
 49 C      6.2014     6.0000    -0.2014     4.0179     3.6928     0.3252
 50 H      0.9076     1.0000     0.0924     0.9826     0.9308     0.0518
 51 H      0.9129     1.0000     0.0871     0.9835     0.9289     0.0547
 52 H      0.8967     1.0000     0.1033     0.9828     0.9326     0.0502
 53 H      0.9249     1.0000     0.0751     0.9833     0.9268     0.0564
 54 H      0.9215     1.0000     0.0785     0.9831     0.9280     0.0551
 55 H      0.9038     1.0000     0.0962     0.9815     0.9282     0.0533
 56 H      0.9162     1.0000     0.0838     0.9928     0.9422     0.0506
 57 H      0.9149     1.0000     0.0851     0.9864     0.9349     0.0514
 58 H      0.9096     1.0000     0.0904     0.9892     0.9363     0.0529
 59 H      0.9109     1.0000     0.0891     0.9855     0.9346     0.0509
 60 C      6.1828     6.0000    -0.1828     3.9854     3.6639     0.3215
 61 C      6.1501     6.0000    -0.1501     3.9994     3.6898     0.3096
 62 C      6.1728     6.0000    -0.1728     4.0249     3.7016     0.3234
 63 C      6.1715     6.0000    -0.1715     4.0028     3.6709     0.3318
 64 C      6.2142     6.0000    -0.2142     4.0262     3.7022     0.3239
 65 H      0.9028     1.0000     0.0972     0.9860     0.9309     0.0552
 66 H      0.9212     1.0000     0.0788     0.9864     0.9347     0.0517
 67 H      0.9087     1.0000     0.0913     0.9829     0.9325     0.0504
 68 H      0.9217     1.0000     0.0783     0.9947     0.9457     0.0490
 69 H      0.9232     1.0000     0.0768     0.9868     0.9327     0.0541
 70 H      0.9033     1.0000     0.0967     0.9864     0.9353     0.0511
 71 H      0.9140     1.0000     0.0860     0.9869     0.9344     0.0525
 72 H      0.9016     1.0000     0.0984     0.9815     0.9276     0.0539
 73 H      0.9083     1.0000     0.0917     0.9814     0.9312     0.0502
 74 H      0.9013     1.0000     0.0987     0.9783     0.9242     0.0540
 75 C      6.1817     6.0000    -0.1817     4.0081     3.6917     0.3164
 76 C      6.1466     6.0000    -0.1466     3.9965     3.6848     0.3117
 77 C      6.1600     6.0000    -0.1600     3.9965     3.6787     0.3179
 78 C      6.1753     6.0000    -0.1753     4.0153     3.6990     0.3164
 79 C      6.1968     6.0000    -0.1968     4.0006     3.6815     0.3191
 80 H      0.9013     1.0000     0.0987     0.9786     0.9260     0.0526
 81 H      0.9270     1.0000     0.0730     0.9823     0.9283     0.0539
 82 H      0.9033     1.0000     0.0967     0.9855     0.9353     0.0501
 83 H      0.9352     1.0000     0.0648     0.9861     0.9313     0.0548
 84 H      0.9084     1.0000     0.0916     0.9810     0.9282     0.0528
 85 H      0.9224     1.0000     0.0776     0.9885     0.9365     0.0520
 86 H      0.9137     1.0000     0.0863     0.9902     0.9402     0.0500
 87 H      0.9111     1.0000     0.0889     0.9814     0.9285     0.0529
 88 H      0.9072     1.0000     0.0928     0.9769     0.9237     0.0532
 89 H      0.9092     1.0000     0.0908     0.9819     0.9293     0.0526

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9035 B(  0-C ,  4-C ) :   0.9019 B(  0-C ,  5-H ) :   0.9580 
B(  0-C ,  6-H ) :   0.9498 B(  1-C ,  2-C ) :   0.9010 B(  1-C ,  7-H ) :   0.9474 
B(  1-C ,  8-H ) :   0.9540 B(  2-C ,  3-C ) :   0.9114 B(  2-C ,  9-H ) :   0.9497 
B(  2-C , 10-H ) :   0.9487 B(  3-C ,  4-C ) :   0.8933 B(  3-C , 11-H ) :   0.9469 
B(  3-C , 12-H ) :   0.9551 B(  4-C , 13-H ) :   0.9529 B(  4-C , 14-H ) :   0.9514 
B( 15-C , 16-C ) :   0.9003 B( 15-C , 19-C ) :   0.8930 B( 15-C , 20-H ) :   0.9464 
B( 15-C , 21-H ) :   0.9472 B( 16-C , 17-C ) :   0.9032 B( 16-C , 22-H ) :   0.9625 
B( 16-C , 23-H ) :   0.9547 B( 17-C , 18-C ) :   0.9182 B( 17-C , 24-H ) :   0.9581 
B( 17-C , 25-H ) :   0.9583 B( 18-C , 19-C ) :   0.8972 B( 18-C , 26-H ) :   0.9576 
B( 18-C , 27-H ) :   0.9452 B( 19-C , 28-H ) :   0.9578 B( 19-C , 29-H ) :   0.9519 
B( 30-C , 31-C ) :   0.8987 B( 30-C , 34-C ) :   0.9128 B( 30-C , 35-H ) :   0.9495 
B( 30-C , 36-H ) :   0.9468 B( 31-C , 32-C ) :   0.9092 B( 31-C , 37-H ) :   0.9531 
B( 31-C , 38-H ) :   0.9560 B( 32-C , 33-C ) :   0.8970 B( 32-C , 39-H ) :   0.9642 
B( 32-C , 40-H ) :   0.9472 B( 33-C , 34-C ) :   0.9050 B( 33-C , 41-H ) :   0.9496 
B( 33-C , 42-H ) :   0.9468 B( 34-C , 43-H ) :   0.9549 B( 34-C , 44-H ) :   0.9437 
B( 45-C , 46-C ) :   0.9138 B( 45-C , 49-C ) :   0.8947 B( 45-C , 50-H ) :   0.9520 
B( 45-C , 51-H ) :   0.9483 B( 46-C , 47-C ) :   0.9018 B( 46-C , 52-H ) :   0.9478 
B( 46-C , 53-H ) :   0.9443 B( 47-C , 48-C ) :   0.9181 B( 47-C , 54-H ) :   0.9497 
B( 47-C , 55-H ) :   0.9455 B( 48-C , 49-C ) :   0.9277 B( 48-C , 56-H ) :   0.9442 
B( 48-C , 57-H ) :   0.9422 B( 49-C , 58-H ) :   0.9503 B( 49-C , 59-H ) :   0.9500 
B( 60-C , 61-C ) :   0.8989 B( 60-C , 64-C ) :   0.9009 B( 60-C , 65-H ) :   0.9414 
B( 60-C , 66-H ) :   0.9640 B( 61-C , 62-C ) :   0.9129 B( 61-C , 67-H ) :   0.9554 
B( 61-C , 68-H ) :   0.9583 B( 62-C , 63-C ) :   0.9141 B( 62-C , 69-H ) :   0.9518 
B( 62-C , 70-H ) :   0.9496 B( 63-C , 64-C ) :   0.9177 B( 63-C , 71-H ) :   0.9485 
B( 63-C , 72-H ) :   0.9389 B( 64-C , 73-H ) :   0.9605 B( 64-C , 74-H ) :   0.9455 
B( 75-C , 76-C ) :   0.9200 B( 75-C , 79-C ) :   0.9101 B( 75-C , 80-H ) :   0.9460 
B( 75-C , 81-H ) :   0.9456 B( 76-C , 77-C ) :   0.9029 B( 76-C , 82-H ) :   0.9450 
B( 76-C , 83-H ) :   0.9565 B( 77-C , 78-C ) :   0.9149 B( 77-C , 84-H ) :   0.9385 
B( 77-C , 85-H ) :   0.9580 B( 78-C , 79-C ) :   0.9088 B( 78-C , 86-H ) :   0.9585 
B( 78-C , 87-H ) :   0.9459 B( 79-C , 88-H ) :   0.9528 B( 79-C , 89-H ) :   0.9502 



                *******************************************
                * 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 :   -0.222773
   1 C :   -0.240333
   2 C :   -0.216703
   3 C :   -0.222336
   4 C :   -0.254564
   5 H :    0.103620
   6 H :    0.117230
   7 H :    0.114505
   8 H :    0.118271
   9 H :    0.123115
  10 H :    0.120858
  11 H :    0.118128
  12 H :    0.123007
  13 H :    0.119979
  14 H :    0.099622
  15 C :   -0.247639
  16 C :   -0.188130
  17 C :   -0.225161
  18 C :   -0.186679
  19 C :   -0.245817
  20 H :    0.115121
  21 H :    0.109782
  22 H :    0.095881
  23 H :    0.107016
  24 H :    0.108323
  25 H :    0.112489
  26 H :    0.108422
  27 H :    0.118420
  28 H :    0.099458
  29 H :    0.116715
  30 C :   -0.229549
  31 C :   -0.211886
  32 C :   -0.139497
  33 C :   -0.257670
  34 C :   -0.255217
  35 H :    0.119520
  36 H :    0.109420
  37 H :    0.107068
  38 H :    0.104691
  39 H :    0.064100
  40 H :    0.115539
  41 H :    0.115630
  42 H :    0.116874
  43 H :    0.110673
  44 H :    0.127300
  45 C :   -0.230163
  46 C :   -0.235167
  47 C :   -0.238770
  48 C :   -0.167003
  49 C :   -0.249249
  50 H :    0.115419
  51 H :    0.109871
  52 H :    0.124746
  53 H :    0.099378
  54 H :    0.103142
  55 H :    0.119288
  56 H :    0.110046
  57 H :    0.107824
  58 H :    0.114520
  59 H :    0.115979
  60 C :   -0.224271
  61 C :   -0.207146
  62 C :   -0.217725
  63 C :   -0.217448
  64 C :   -0.259712
  65 H :    0.117499
  66 H :    0.105285
  67 H :    0.114670
  68 H :    0.105615
  69 H :    0.099481
  70 H :    0.118967
  71 H :    0.109701
  72 H :    0.119136
  73 H :    0.116210
  74 H :    0.122056
  75 C :   -0.223796
  76 C :   -0.198450
  77 C :   -0.211093
  78 C :   -0.223548
  79 C :   -0.244246
  80 H :    0.120838
  81 H :    0.097749
  82 H :    0.119936
  83 H :    0.092798
  84 H :    0.112662
  85 H :    0.104490
  86 H :    0.111445
  87 H :    0.111497
  88 H :    0.114939
  89 H :    0.115777
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.277180
   1 C :   -0.254055
   2 C :   -0.248350
   3 C :   -0.261549
   4 C :   -0.268877
   5 H :    0.130949
   6 H :    0.135685
   7 H :    0.138083
   8 H :    0.117195
   9 H :    0.128032
  10 H :    0.133575
  11 H :    0.142842
  12 H :    0.114358
  13 H :    0.133136
  14 H :    0.128213
  15 C :   -0.266152
  16 C :   -0.263332
  17 C :   -0.251769
  18 C :   -0.241418
  19 C :   -0.235911
  20 H :    0.131819
  21 H :    0.131377
  22 H :    0.132290
  23 H :    0.127708
  24 H :    0.127163
  25 H :    0.114508
  26 H :    0.127582
  27 H :    0.130251
  28 H :    0.119119
  29 H :    0.120421
  30 C :   -0.252034
  31 C :   -0.274168
  32 C :   -0.252238
  33 C :   -0.253101
  34 C :   -0.259792
  35 H :    0.131286
  36 H :    0.128236
  37 H :    0.129317
  38 H :    0.132136
  39 H :    0.121695
  40 H :    0.137490
  41 H :    0.131733
  42 H :    0.128524
  43 H :    0.130332
  44 H :    0.127986
  45 C :   -0.252997
  46 C :   -0.267947
  47 C :   -0.269595
  48 C :   -0.270826
  49 C :   -0.262977
  50 H :    0.125104
  51 H :    0.132970
  52 H :    0.123889
  53 H :    0.136532
  54 H :    0.135935
  55 H :    0.129899
  56 H :    0.135221
  57 H :    0.139176
  58 H :    0.138397
  59 H :    0.129196
  60 C :   -0.263888
  61 C :   -0.273937
  62 C :   -0.256951
  63 C :   -0.256273
  64 C :   -0.275480
  65 H :    0.134384
  66 H :    0.136031
  67 H :    0.132424
  68 H :    0.123666
  69 H :    0.136032
  70 H :    0.131288
  71 H :    0.130618
  72 H :    0.133903
  73 H :    0.129692
  74 H :    0.135279
  75 C :   -0.288821
  76 C :   -0.285806
  77 C :   -0.263091
  78 C :   -0.256630
  79 C :   -0.276816
  80 H :    0.138671
  81 H :    0.141079
  82 H :    0.132072
  83 H :    0.145568
  84 H :    0.135309
  85 H :    0.136576
  86 H :    0.129333
  87 H :    0.136941
  88 H :    0.140941
  89 H :    0.132793

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.780591  s :     2.780591
      pz      :     0.997594  p :     3.024047
      px      :     1.018812
      py      :     1.007642
      dz2     :     0.083353  d :     0.426092
      dxz     :     0.105640
      dyz     :     0.084969
      dx2y2   :     0.071187
      dxy     :     0.080941
      f0      :     0.009049  f :     0.046450
      f+1     :     0.005960
      f-1     :     0.006458
      f+2     :     0.006523
      f-2     :     0.006184
      f+3     :     0.006113
      f-3     :     0.006163
  1 C s       :     2.793871  s :     2.793871
      pz      :     1.001804  p :     3.030766
      px      :     1.019462
      py      :     1.009500
      dz2     :     0.094602  d :     0.387349
      dxz     :     0.066104
      dyz     :     0.091381
      dx2y2   :     0.100691
      dxy     :     0.034571
      f0      :     0.007237  f :     0.042068
      f+1     :     0.007381
      f-1     :     0.006875
      f+2     :     0.005139
      f-2     :     0.007784
      f+3     :     0.004548
      f-3     :     0.003104
  2 C s       :     2.800257  s :     2.800257
      pz      :     0.993239  p :     3.022250
      px      :     1.023548
      py      :     1.005463
      dz2     :     0.073904  d :     0.385042
      dxz     :     0.072923
      dyz     :     0.087004
      dx2y2   :     0.067803
      dxy     :     0.083409
      f0      :     0.004664  f :     0.040800
      f+1     :     0.005993
      f-1     :     0.007346
      f+2     :     0.005540
      f-2     :     0.005720
      f+3     :     0.004399
      f-3     :     0.007138
  3 C s       :     2.769695  s :     2.769695
      pz      :     0.998709  p :     3.040002
      px      :     1.031679
      py      :     1.009615
      dz2     :     0.097539  d :     0.406721
      dxz     :     0.095469
      dyz     :     0.074228
      dx2y2   :     0.097672
      dxy     :     0.041813
      f0      :     0.006801  f :     0.045130
      f+1     :     0.006983
      f-1     :     0.009553
      f+2     :     0.006682
      f-2     :     0.005814
      f+3     :     0.005315
      f-3     :     0.003983
  4 C s       :     2.777925  s :     2.777925
      pz      :     0.990663  p :     3.035179
      px      :     1.026471
      py      :     1.018045
      dz2     :     0.081758  d :     0.410755
      dxz     :     0.083000
      dyz     :     0.107705
      dx2y2   :     0.080371
      dxy     :     0.057922
      f0      :     0.008590  f :     0.045017
      f+1     :     0.006897
      f-1     :     0.006463
      f+2     :     0.005939
      f-2     :     0.006124
      f+3     :     0.004574
      f-3     :     0.006431
  5 H s       :     0.804243  s :     0.804243
      pz      :     0.017097  p :     0.064808
      px      :     0.020940
      py      :     0.026771
  6 H s       :     0.803303  s :     0.803303
      pz      :     0.024882  p :     0.061012
      px      :     0.022493
      py      :     0.013637
  7 H s       :     0.803860  s :     0.803860
      pz      :     0.012048  p :     0.058057
      px      :     0.033957
      py      :     0.012051
  8 H s       :     0.810450  s :     0.810450
      pz      :     0.017215  p :     0.072355
      px      :     0.017996
      py      :     0.037144
  9 H s       :     0.804765  s :     0.804765
      pz      :     0.017074  p :     0.067203
      px      :     0.030080
      py      :     0.020050
 10 H s       :     0.806120  s :     0.806120
      pz      :     0.028001  p :     0.060305
      px      :     0.015271
      py      :     0.017034
 11 H s       :     0.797148  s :     0.797148
      pz      :     0.012663  p :     0.060010
      px      :     0.014377
      py      :     0.032970
 12 H s       :     0.806880  s :     0.806880
      pz      :     0.022140  p :     0.078762
      px      :     0.036649
      py      :     0.019973
 13 H s       :     0.801504  s :     0.801504
      pz      :     0.023639  p :     0.065360
      px      :     0.017253
      py      :     0.024468
 14 H s       :     0.804099  s :     0.804099
      pz      :     0.018088  p :     0.067688
      px      :     0.032271
      py      :     0.017329
 15 C s       :     2.796142  s :     2.796142
      pz      :     1.008333  p :     3.028247
      px      :     1.015248
      py      :     1.004665
      dz2     :     0.078084  d :     0.399290
      dxz     :     0.101621
      dyz     :     0.083531
      dx2y2   :     0.062757
      dxy     :     0.073297
      f0      :     0.008299  f :     0.042474
      f+1     :     0.006033
      f-1     :     0.006039
      f+2     :     0.006256
      f-2     :     0.006005
      f+3     :     0.005761
      f-3     :     0.004082
 16 C s       :     2.773238  s :     2.773238
      pz      :     1.001360  p :     3.031549
      px      :     1.022764
      py      :     1.007425
      dz2     :     0.100909  d :     0.412713
      dxz     :     0.074016
      dyz     :     0.101133
      dx2y2   :     0.092365
      dxy     :     0.044290
      f0      :     0.008210  f :     0.045832
      f+1     :     0.007895
      f-1     :     0.006723
      f+2     :     0.005864
      f-2     :     0.009238
      f+3     :     0.005214
      f-3     :     0.002689
 17 C s       :     2.760573  s :     2.760573
      pz      :     0.998586  p :     3.034188
      px      :     1.025314
      py      :     1.010288
      dz2     :     0.072964  d :     0.410748
      dxz     :     0.083637
      dyz     :     0.096483
      dx2y2   :     0.070748
      dxy     :     0.086917
      f0      :     0.005720  f :     0.046259
      f+1     :     0.006229
      f-1     :     0.008301
      f+2     :     0.005848
      f-2     :     0.007073
      f+3     :     0.004767
      f-3     :     0.008321
 18 C s       :     2.784396  s :     2.784396
      pz      :     0.988972  p :     3.029576
      px      :     1.023543
      py      :     1.017061
      dz2     :     0.090197  d :     0.384327
      dxz     :     0.085514
      dyz     :     0.063035
      dx2y2   :     0.093431
      dxy     :     0.052151
      f0      :     0.006310  f :     0.043118
      f+1     :     0.005030
      f-1     :     0.009041
      f+2     :     0.006400
      f-2     :     0.006041
      f+3     :     0.006205
      f-3     :     0.004091
 19 C s       :     2.803216  s :     2.803216
      pz      :     0.994492  p :     3.032683
      px      :     1.024617
      py      :     1.013575
      dz2     :     0.081530  d :     0.361882
      dxz     :     0.054986
      dyz     :     0.093372
      dx2y2   :     0.072411
      dxy     :     0.059584
      f0      :     0.005900  f :     0.038129
      f+1     :     0.007434
      f-1     :     0.005422
      f+2     :     0.004744
      f-2     :     0.004841
      f+3     :     0.003863
      f-3     :     0.005925
 20 H s       :     0.805972  s :     0.805972
      pz      :     0.024952  p :     0.062209
      px      :     0.022196
      py      :     0.015060
 21 H s       :     0.805422  s :     0.805422
      pz      :     0.016510  p :     0.063201
      px      :     0.017903
      py      :     0.028787
 22 H s       :     0.800361  s :     0.800361
      pz      :     0.017992  p :     0.067349
      px      :     0.017836
      py      :     0.031521
 23 H s       :     0.804181  s :     0.804181
      pz      :     0.014496  p :     0.068111
      px      :     0.037435
      py      :     0.016180
 24 H s       :     0.801476  s :     0.801476
      pz      :     0.029398  p :     0.071361
      px      :     0.020624
      py      :     0.021339
 25 H s       :     0.807101  s :     0.807101
      pz      :     0.022349  p :     0.078391
      px      :     0.032424
      py      :     0.023617
 26 H s       :     0.800372  s :     0.800372
      pz      :     0.021217  p :     0.072046
      px      :     0.034225
      py      :     0.016603
 27 H s       :     0.803597  s :     0.803597
      pz      :     0.014468  p :     0.066152
      px      :     0.016096
      py      :     0.035587
 28 H s       :     0.809961  s :     0.809961
      pz      :     0.015974  p :     0.070921
      px      :     0.035961
      py      :     0.018985
 29 H s       :     0.809655  s :     0.809655
      pz      :     0.027722  p :     0.069924
      px      :     0.016423
      py      :     0.025780
 30 C s       :     2.799508  s :     2.799508
      pz      :     1.015719  p :     3.024409
      px      :     0.999487
      py      :     1.009204
      dz2     :     0.088502  d :     0.385416
      dxz     :     0.101712
      dyz     :     0.050345
      dx2y2   :     0.083547
      dxy     :     0.061310
      f0      :     0.007024  f :     0.042701
      f+1     :     0.006077
      f-1     :     0.006890
      f+2     :     0.004485
      f-2     :     0.007870
      f+3     :     0.005534
      f-3     :     0.004820
 31 C s       :     2.773010  s :     2.773010
      pz      :     1.010967  p :     3.022010
      px      :     1.005076
      py      :     1.005967
      dz2     :     0.088820  d :     0.432013
      dxz     :     0.063321
      dyz     :     0.117502
      dx2y2   :     0.105875
      dxy     :     0.056495
      f0      :     0.008131  f :     0.047135
      f+1     :     0.006295
      f-1     :     0.007082
      f+2     :     0.006121
      f-2     :     0.008182
      f+3     :     0.007084
      f-3     :     0.004240
 32 C s       :     2.773784  s :     2.773784
      pz      :     1.010274  p :     3.033560
      px      :     1.007037
      py      :     1.016249
      dz2     :     0.106348  d :     0.399897
      dxz     :     0.053387
      dyz     :     0.057962
      dx2y2   :     0.073503
      dxy     :     0.108698
      f0      :     0.004689  f :     0.044996
      f+1     :     0.005141
      f-1     :     0.006248
      f+2     :     0.008520
      f-2     :     0.006710
      f+3     :     0.005978
      f-3     :     0.007711
 33 C s       :     2.793531  s :     2.793531
      pz      :     1.016632  p :     3.029912
      px      :     1.009752
      py      :     1.003528
      dz2     :     0.056669  d :     0.387532
      dxz     :     0.084837
      dyz     :     0.088855
      dx2y2   :     0.092687
      dxy     :     0.064484
      f0      :     0.006833  f :     0.042127
      f+1     :     0.004969
      f-1     :     0.005346
      f+2     :     0.006630
      f-2     :     0.005456
      f+3     :     0.005981
      f-3     :     0.006910
 34 C s       :     2.796273  s :     2.796273
      pz      :     1.025752  p :     3.028576
      px      :     0.997013
      py      :     1.005810
      dz2     :     0.073900  d :     0.394478
      dxz     :     0.065295
      dyz     :     0.078278
      dx2y2   :     0.073543
      dxy     :     0.103462
      f0      :     0.003877  f :     0.040466
      f+1     :     0.005146
      f-1     :     0.007101
      f+2     :     0.005299
      f-2     :     0.006102
      f+3     :     0.005650
      f-3     :     0.007290
 35 H s       :     0.804463  s :     0.804463
      pz      :     0.013629  p :     0.064251
      px      :     0.014427
      py      :     0.036195
 36 H s       :     0.809346  s :     0.809346
      pz      :     0.026494  p :     0.062418
      px      :     0.021441
      py      :     0.014483
 37 H s       :     0.804947  s :     0.804947
      pz      :     0.015878  p :     0.065735
      px      :     0.035777
      py      :     0.014080
 38 H s       :     0.798449  s :     0.798449
      pz      :     0.023354  p :     0.069415
      px      :     0.017711
      py      :     0.028350
 39 H s       :     0.802751  s :     0.802751
      pz      :     0.018033  p :     0.075554
      px      :     0.030204
      py      :     0.027317
 40 H s       :     0.798986  s :     0.798986
      pz      :     0.034944  p :     0.063524
      px      :     0.013780
      py      :     0.014801
 41 H s       :     0.803913  s :     0.803913
      pz      :     0.020425  p :     0.064354
      px      :     0.014246
      py      :     0.029684
 42 H s       :     0.805217  s :     0.805217
      pz      :     0.021405  p :     0.066259
      px      :     0.029787
      py      :     0.015067
 43 H s       :     0.802819  s :     0.802819
      pz      :     0.031187  p :     0.066849
      px      :     0.016354
      py      :     0.019308
 44 H s       :     0.804788  s :     0.804788
      pz      :     0.016271  p :     0.067226
      px      :     0.030859
      py      :     0.020097
 45 C s       :     2.804064  s :     2.804064
      pz      :     1.039749  p :     3.022759
      px      :     0.998683
      py      :     0.984327
      dz2     :     0.060110  d :     0.385334
      dxz     :     0.081498
      dyz     :     0.057995
      dx2y2   :     0.097388
      dxy     :     0.088343
      f0      :     0.005459  f :     0.040840
      f+1     :     0.003285
      f-1     :     0.003732
      f+2     :     0.005860
      f-2     :     0.006277
      f+3     :     0.007784
      f-3     :     0.008443
 46 C s       :     2.797584  s :     2.797584
      pz      :     1.026682  p :     3.029163
      px      :     1.003432
      py      :     0.999049
      dz2     :     0.063200  d :     0.398522
      dxz     :     0.071090
      dyz     :     0.079541
      dx2y2   :     0.085127
      dxy     :     0.099564
      f0      :     0.004109  f :     0.042678
      f+1     :     0.006776
      f-1     :     0.004094
      f+2     :     0.003718
      f-2     :     0.006693
      f+3     :     0.010325
      f-3     :     0.006963
 47 C s       :     2.797636  s :     2.797636
      pz      :     1.025011  p :     3.014280
      px      :     0.997975
      py      :     0.991294
      dz2     :     0.106614  d :     0.415376
      dxz     :     0.033717
      dyz     :     0.069752
      dx2y2   :     0.101610
      dxy     :     0.103683
      f0      :     0.005442  f :     0.042302
      f+1     :     0.004021
      f-1     :     0.004972
      f+2     :     0.006831
      f-2     :     0.005417
      f+3     :     0.008373
      f-3     :     0.007246
 48 C s       :     2.771134  s :     2.771134
      pz      :     1.018405  p :     3.029561
      px      :     1.013971
      py      :     0.997185
      dz2     :     0.051732  d :     0.421896
      dxz     :     0.097319
      dyz     :     0.077463
      dx2y2   :     0.103563
      dxy     :     0.091820
      f0      :     0.004276  f :     0.048235
      f+1     :     0.005768
      f-1     :     0.006029
      f+2     :     0.007327
      f-2     :     0.003567
      f+3     :     0.010138
      f-3     :     0.011130
 49 C s       :     2.783469  s :     2.783469
      pz      :     1.035014  p :     3.027844
      px      :     1.007791
      py      :     0.985039
      dz2     :     0.041274  d :     0.407550
      dxz     :     0.090276
      dyz     :     0.077049
      dx2y2   :     0.094355
      dxy     :     0.104596
      f0      :     0.003807  f :     0.044115
      f+1     :     0.005918
      f-1     :     0.004379
      f+2     :     0.006459
      f-2     :     0.004260
      f+3     :     0.008067
      f-3     :     0.011224
 50 H s       :     0.807472  s :     0.807472
      pz      :     0.035520  p :     0.067424
      px      :     0.017142
      py      :     0.014762
 51 H s       :     0.807805  s :     0.807805
      pz      :     0.019921  p :     0.059225
      px      :     0.026465
      py      :     0.012839
 52 H s       :     0.807548  s :     0.807548
      pz      :     0.020562  p :     0.068563
      px      :     0.017268
      py      :     0.030733
 53 H s       :     0.806879  s :     0.806879
      pz      :     0.028516  p :     0.056589
      px      :     0.014280
      py      :     0.013793
 54 H s       :     0.802091  s :     0.802091
      pz      :     0.034376  p :     0.061975
      px      :     0.014115
      py      :     0.013483
 55 H s       :     0.808551  s :     0.808551
      pz      :     0.013890  p :     0.061550
      px      :     0.032466
      py      :     0.015194
 56 H s       :     0.796763  s :     0.796763
      pz      :     0.028171  p :     0.068016
      px      :     0.016908
      py      :     0.022937
 57 H s       :     0.797134  s :     0.797134
      pz      :     0.029546  p :     0.063689
      px      :     0.019796
      py      :     0.014348
 58 H s       :     0.797102  s :     0.797102
      pz      :     0.028162  p :     0.064501
      px      :     0.020370
      py      :     0.015970
 59 H s       :     0.802506  s :     0.802506
      pz      :     0.027121  p :     0.068298
      px      :     0.015514
      py      :     0.025663
 60 C s       :     2.770217  s :     2.770217
      pz      :     1.014780  p :     3.023268
      px      :     1.006427
      py      :     1.002061
      dz2     :     0.060516  d :     0.422754
      dxz     :     0.082890
      dyz     :     0.099909
      dx2y2   :     0.101392
      dxy     :     0.078048
      f0      :     0.004805  f :     0.047649
      f+1     :     0.006291
      f-1     :     0.007751
      f+2     :     0.008111
      f-2     :     0.004233
      f+3     :     0.009843
      f-3     :     0.006615
 61 C s       :     2.749750  s :     2.749750
      pz      :     1.018786  p :     3.036628
      px      :     1.006183
      py      :     1.011659
      dz2     :     0.060157  d :     0.437976
      dxz     :     0.082851
      dyz     :     0.098927
      dx2y2   :     0.081308
      dxy     :     0.114733
      f0      :     0.005204  f :     0.049582
      f+1     :     0.006506
      f-1     :     0.006306
      f+2     :     0.005274
      f-2     :     0.008337
      f+3     :     0.007899
      f-3     :     0.010056
 62 C s       :     2.785713  s :     2.785713
      pz      :     0.998031  p :     3.011726
      px      :     1.008354
      py      :     1.005342
      dz2     :     0.087164  d :     0.413613
      dxz     :     0.052697
      dyz     :     0.101012
      dx2y2   :     0.104297
      dxy     :     0.068443
      f0      :     0.005286  f :     0.045899
      f+1     :     0.005948
      f-1     :     0.007100
      f+2     :     0.004621
      f-2     :     0.009206
      f+3     :     0.006424
      f-3     :     0.007313
 63 C s       :     2.795011  s :     2.795011
      pz      :     1.007060  p :     3.014334
      px      :     1.001811
      py      :     1.005463
      dz2     :     0.066412  d :     0.404475
      dxz     :     0.110891
      dyz     :     0.062103
      dx2y2   :     0.105087
      dxy     :     0.059982
      f0      :     0.006467  f :     0.042453
      f+1     :     0.005866
      f-1     :     0.004940
      f+2     :     0.007170
      f-2     :     0.004715
      f+3     :     0.005852
      f-3     :     0.007444
 64 C s       :     2.770212  s :     2.770212
      pz      :     1.025719  p :     3.035130
      px      :     1.004868
      py      :     1.004543
      dz2     :     0.067233  d :     0.422819
      dxz     :     0.067064
      dyz     :     0.084977
      dx2y2   :     0.096542
      dxy     :     0.107004
      f0      :     0.004656  f :     0.047320
      f+1     :     0.003487
      f-1     :     0.004854
      f+2     :     0.008708
      f-2     :     0.007318
      f+3     :     0.009978
      f-3     :     0.008320
 65 H s       :     0.803233  s :     0.803233
      pz      :     0.028277  p :     0.062383
      px      :     0.014324
      py      :     0.019782
 66 H s       :     0.793667  s :     0.793667
      pz      :     0.022398  p :     0.070302
      px      :     0.030786
      py      :     0.017117
 67 H s       :     0.799843  s :     0.799843
      pz      :     0.026761  p :     0.067734
      px      :     0.019007
      py      :     0.021966
 68 H s       :     0.797827  s :     0.797827
      pz      :     0.022768  p :     0.078507
      px      :     0.029399
      py      :     0.026340
 69 H s       :     0.803127  s :     0.803127
      pz      :     0.028488  p :     0.060841
      px      :     0.016323
      py      :     0.016031
 70 H s       :     0.804589  s :     0.804589
      pz      :     0.013889  p :     0.064123
      px      :     0.036562
      py      :     0.013672
 71 H s       :     0.803412  s :     0.803412
      pz      :     0.018642  p :     0.065971
      px      :     0.013892
      py      :     0.033437
 72 H s       :     0.805244  s :     0.805244
      pz      :     0.021946  p :     0.060853
      px      :     0.025636
      py      :     0.013270
 73 H s       :     0.799233  s :     0.799233
      pz      :     0.023066  p :     0.071075
      px      :     0.027241
      py      :     0.020767
 74 H s       :     0.801533  s :     0.801533
      pz      :     0.032894  p :     0.063187
      px      :     0.014081
      py      :     0.016211
 75 C s       :     2.760390  s :     2.760390
      pz      :     0.991603  p :     3.015527
      px      :     1.010249
      py      :     1.013675
      dz2     :     0.068345  d :     0.459942
      dxz     :     0.127948
      dyz     :     0.104238
      dx2y2   :     0.086600
      dxy     :     0.072811
      f0      :     0.007183  f :     0.052963
      f+1     :     0.003315
      f-1     :     0.013879
      f+2     :     0.008022
      f-2     :     0.007791
      f+3     :     0.008483
      f-3     :     0.004290
 76 C s       :     2.756756  s :     2.756756
      pz      :     1.003895  p :     3.010162
      px      :     1.010433
      py      :     0.995834
      dz2     :     0.113504  d :     0.466330
      dxz     :     0.083507
      dyz     :     0.115859
      dx2y2   :     0.067952
      dxy     :     0.085507
      f0      :     0.011605  f :     0.052559
      f+1     :     0.005142
      f-1     :     0.009552
      f+2     :     0.009415
      f-2     :     0.007764
      f+3     :     0.004565
      f-3     :     0.004515
 77 C s       :     2.775697  s :     2.775697
      pz      :     1.003154  p :     3.012123
      px      :     1.016255
      py      :     0.992714
      dz2     :     0.086179  d :     0.427037
      dxz     :     0.059080
      dyz     :     0.110109
      dx2y2   :     0.103105
      dxy     :     0.068563
      f0      :     0.007814  f :     0.048234
      f+1     :     0.006294
      f-1     :     0.006734
      f+2     :     0.005319
      f-2     :     0.009474
      f+3     :     0.006670
      f-3     :     0.005930
 78 C s       :     2.772299  s :     2.772299
      pz      :     1.000236  p :     3.019456
      px      :     1.024269
      py      :     0.994950
      dz2     :     0.085829  d :     0.416877
      dxz     :     0.097586
      dyz     :     0.090426
      dx2y2   :     0.064140
      dxy     :     0.078896
      f0      :     0.010155  f :     0.047998
      f+1     :     0.005649
      f-1     :     0.009381
      f+2     :     0.007103
      f-2     :     0.004028
      f+3     :     0.004938
      f-3     :     0.006743
 79 C s       :     2.764031  s :     2.764031
      pz      :     1.001302  p :     3.017675
      px      :     1.024246
      py      :     0.992127
      dz2     :     0.108750  d :     0.444872
      dxz     :     0.074035
      dyz     :     0.111451
      dx2y2   :     0.059024
      dxy     :     0.091612
      f0      :     0.006960  f :     0.050237
      f+1     :     0.008055
      f-1     :     0.011610
      f+2     :     0.005895
      f-2     :     0.007857
      f+3     :     0.004562
      f-3     :     0.005298
 80 H s       :     0.801552  s :     0.801552
      pz      :     0.022314  p :     0.059777
      px      :     0.024676
      py      :     0.012788
 81 H s       :     0.797540  s :     0.797540
      pz      :     0.019613  p :     0.061381
      px      :     0.028395
      py      :     0.013372
 82 H s       :     0.801382  s :     0.801382
      pz      :     0.017335  p :     0.066546
      px      :     0.019824
      py      :     0.029387
 83 H s       :     0.792064  s :     0.792064
      pz      :     0.015873  p :     0.062368
      px      :     0.030415
      py      :     0.016080
 84 H s       :     0.804002  s :     0.804002
      pz      :     0.013089  p :     0.060689
      px      :     0.034694
      py      :     0.012906
 85 H s       :     0.797701  s :     0.797701
      pz      :     0.025959  p :     0.065723
      px      :     0.018778
      py      :     0.020986
 86 H s       :     0.801408  s :     0.801408
      pz      :     0.017052  p :     0.069258
      px      :     0.025970
      py      :     0.026236
 87 H s       :     0.802218  s :     0.802218
      pz      :     0.021041  p :     0.060841
      px      :     0.026767
      py      :     0.013032
 88 H s       :     0.799025  s :     0.799025
      pz      :     0.014676  p :     0.060034
      px      :     0.021338
      py      :     0.024021
 89 H s       :     0.801490  s :     0.801490
      pz      :     0.014973  p :     0.065717
      px      :     0.032840
      py      :     0.017905


                      *****************************
                      * 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      6.2228     6.0000    -0.2228     3.9659     3.6468     0.3191
  1 C      6.2403     6.0000    -0.2403     3.9957     3.6715     0.3242
  2 C      6.2167     6.0000    -0.2167     3.9859     3.6607     0.3252
  3 C      6.2223     6.0000    -0.2223     3.9994     3.6858     0.3137
  4 C      6.2546     6.0000    -0.2546     3.9701     3.6495     0.3205
  5 H      0.8964     1.0000     0.1036     0.9787     0.9250     0.0536
  6 H      0.8828     1.0000     0.1172     0.9718     0.9189     0.0529
  7 H      0.8855     1.0000     0.1145     0.9728     0.9190     0.0537
  8 H      0.8817     1.0000     0.1183     0.9823     0.9329     0.0495
  9 H      0.8769     1.0000     0.1231     0.9701     0.9205     0.0495
 10 H      0.8791     1.0000     0.1209     0.9722     0.9191     0.0531
 11 H      0.8819     1.0000     0.1181     0.9735     0.9208     0.0527
 12 H      0.8770     1.0000     0.1230     0.9740     0.9267     0.0472
 13 H      0.8800     1.0000     0.1200     0.9741     0.9226     0.0516
 14 H      0.9004     1.0000     0.0996     0.9852     0.9298     0.0553
 15 C      6.2476     6.0000    -0.2476     3.9648     3.6364     0.3284
 16 C      6.1881     6.0000    -0.1881     3.9812     3.6656     0.3156
 17 C      6.2252     6.0000    -0.2252     3.9998     3.6908     0.3090
 18 C      6.1867     6.0000    -0.1867     3.9878     3.6734     0.3144
 19 C      6.2458     6.0000    -0.2458     3.9890     3.6614     0.3275
 20 H      0.8849     1.0000     0.1151     0.9719     0.9191     0.0529
 21 H      0.8902     1.0000     0.1098     0.9791     0.9247     0.0544
 22 H      0.9041     1.0000     0.0959     0.9882     0.9358     0.0524
 23 H      0.8930     1.0000     0.1070     0.9899     0.9407     0.0492
 24 H      0.8917     1.0000     0.1083     0.9761     0.9270     0.0491
 25 H      0.8875     1.0000     0.1125     0.9809     0.9339     0.0471
 26 H      0.8916     1.0000     0.1084     0.9822     0.9325     0.0497
 27 H      0.8816     1.0000     0.1184     0.9788     0.9294     0.0494
 28 H      0.9005     1.0000     0.0995     0.9878     0.9352     0.0526
 29 H      0.8833     1.0000     0.1167     0.9784     0.9281     0.0502
 30 C      6.2295     6.0000    -0.2295     3.9921     3.6692     0.3229
 31 C      6.2119     6.0000    -0.2119     3.9674     3.6508     0.3166
 32 C      6.1395     6.0000    -0.1395     3.9868     3.6772     0.3095
 33 C      6.2577     6.0000    -0.2577     4.0032     3.6785     0.3247
 34 C      6.2552     6.0000    -0.2552     3.9899     3.6604     0.3295
 35 H      0.8805     1.0000     0.1195     0.9798     0.9294     0.0504
 36 H      0.8906     1.0000     0.1094     0.9786     0.9262     0.0524
 37 H      0.8929     1.0000     0.1071     0.9779     0.9269     0.0511
 38 H      0.8953     1.0000     0.1047     0.9786     0.9287     0.0499
 39 H      0.9359     1.0000     0.0641     1.0269     0.9739     0.0529
 40 H      0.8845     1.0000     0.1155     0.9764     0.9258     0.0506
 41 H      0.8844     1.0000     0.1156     0.9758     0.9238     0.0520
 42 H      0.8831     1.0000     0.1169     0.9775     0.9264     0.0511
 43 H      0.8893     1.0000     0.1107     0.9756     0.9222     0.0534
 44 H      0.8727     1.0000     0.1273     0.9714     0.9211     0.0504
 45 C      6.2302     6.0000    -0.2302     3.9878     3.6616     0.3262
 46 C      6.2352     6.0000    -0.2352     3.9978     3.6750     0.3228
 47 C      6.2388     6.0000    -0.2388     3.9852     3.6598     0.3254
 48 C      6.1670     6.0000    -0.1670     4.0119     3.7048     0.3071
 49 C      6.2492     6.0000    -0.2492     4.0100     3.6892     0.3209
 50 H      0.8846     1.0000     0.1154     0.9739     0.9231     0.0508
 51 H      0.8901     1.0000     0.1099     0.9753     0.9216     0.0537
 52 H      0.8753     1.0000     0.1247     0.9745     0.9253     0.0492
 53 H      0.9006     1.0000     0.0994     0.9744     0.9190     0.0555
 54 H      0.8969     1.0000     0.1031     0.9744     0.9203     0.0541
 55 H      0.8807     1.0000     0.1193     0.9727     0.9205     0.0522
 56 H      0.8900     1.0000     0.1100     0.9839     0.9344     0.0495
 57 H      0.8922     1.0000     0.1078     0.9789     0.9283     0.0505
 58 H      0.8855     1.0000     0.1145     0.9802     0.9284     0.0518
 59 H      0.8840     1.0000     0.1160     0.9759     0.9262     0.0497
 60 C      6.2243     6.0000    -0.2243     3.9765     3.6594     0.3172
 61 C      6.2071     6.0000    -0.2071     3.9999     3.6942     0.3056
 62 C      6.2177     6.0000    -0.2177     4.0079     3.6888     0.3191
 63 C      6.2174     6.0000    -0.2174     3.9915     3.6640     0.3274
 64 C      6.2597     6.0000    -0.2597     4.0169     3.6976     0.3193
 65 H      0.8825     1.0000     0.1175     0.9821     0.9282     0.0539
 66 H      0.8947     1.0000     0.1053     0.9747     0.9242     0.0505
 67 H      0.8853     1.0000     0.1147     0.9748     0.9255     0.0493
 68 H      0.8944     1.0000     0.1056     0.9839     0.9361     0.0479
 69 H      0.9005     1.0000     0.0995     0.9778     0.9246     0.0532
 70 H      0.8810     1.0000     0.1190     0.9784     0.9283     0.0501
 71 H      0.8903     1.0000     0.1097     0.9764     0.9250     0.0514
 72 H      0.8809     1.0000     0.1191     0.9769     0.9241     0.0528
 73 H      0.8838     1.0000     0.1162     0.9719     0.9228     0.0491
 74 H      0.8779     1.0000     0.1221     0.9720     0.9192     0.0528
 75 C      6.2238     6.0000    -0.2238     3.9988     3.6869     0.3119
 76 C      6.1984     6.0000    -0.1984     3.9853     3.6778     0.3075
 77 C      6.2111     6.0000    -0.2111     3.9858     3.6718     0.3139
 78 C      6.2235     6.0000    -0.2235     4.0035     3.6912     0.3123
 79 C      6.2442     6.0000    -0.2442     3.9945     3.6796     0.3149
 80 H      0.8792     1.0000     0.1208     0.9712     0.9196     0.0516
 81 H      0.9023     1.0000     0.0977     0.9732     0.9203     0.0529
 82 H      0.8801     1.0000     0.1199     0.9771     0.9280     0.0491
 83 H      0.9072     1.0000     0.0928     0.9776     0.9239     0.0537
 84 H      0.8873     1.0000     0.1127     0.9756     0.9237     0.0519
 85 H      0.8955     1.0000     0.1045     0.9796     0.9287     0.0509
 86 H      0.8886     1.0000     0.1114     0.9813     0.9323     0.0490
 87 H      0.8885     1.0000     0.1115     0.9745     0.9226     0.0520
 88 H      0.8851     1.0000     0.1149     0.9693     0.9171     0.0523
 89 H      0.8842     1.0000     0.1158     0.9742     0.9228     0.0514

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9161 B(  0-C ,  4-C ) :   0.9097 B(  0-C ,  5-H ) :   0.9452 
B(  0-C ,  6-H ) :   0.9327 B(  1-C ,  2-C ) :   0.9056 B(  1-C ,  7-H ) :   0.9302 
B(  1-C ,  8-H ) :   0.9449 B(  2-C ,  3-C ) :   0.9252 B(  2-C ,  9-H ) :   0.9359 
B(  2-C , 10-H ) :   0.9343 B(  3-C ,  4-C ) :   0.9056 B(  3-C , 11-H ) :   0.9306 
B(  3-C , 12-H ) :   0.9461 B(  4-C , 13-H ) :   0.9386 B(  4-C , 14-H ) :   0.9375 
B( 15-C , 16-C ) :   0.9145 B( 15-C , 19-C ) :   0.8975 B( 15-C , 20-H ) :   0.9330 
B( 15-C , 21-H ) :   0.9330 B( 16-C , 17-C ) :   0.9037 B( 16-C , 22-H ) :   0.9497 
B( 16-C , 23-H ) :   0.9389 B( 17-C , 18-C ) :   0.9235 B( 17-C , 24-H ) :   0.9476 
B( 17-C , 25-H ) :   0.9469 B( 18-C , 19-C ) :   0.9044 B( 18-C , 26-H ) :   0.9479 
B( 18-C , 27-H ) :   0.9332 B( 19-C , 28-H ) :   0.9484 B( 19-C , 29-H ) :   0.9381 
B( 30-C , 31-C ) :   0.9062 B( 30-C , 34-C ) :   0.9193 B( 30-C , 35-H ) :   0.9360 
B( 30-C , 36-H ) :   0.9349 B( 31-C , 32-C ) :   0.9213 B( 31-C , 37-H ) :   0.9391 
B( 31-C , 38-H ) :   0.9419 B( 32-C , 33-C ) :   0.9083 B( 32-C , 39-H ) :   0.9543 
B( 32-C , 40-H ) :   0.9309 B( 33-C , 34-C ) :   0.9161 B( 33-C , 41-H ) :   0.9383 
B( 33-C , 42-H ) :   0.9319 B( 34-C , 43-H ) :   0.9396 B( 34-C , 44-H ) :   0.9301 
B( 45-C , 46-C ) :   0.9251 B( 45-C , 49-C ) :   0.9052 B( 45-C , 50-H ) :   0.9387 
B( 45-C , 51-H ) :   0.9344 B( 46-C , 47-C ) :   0.9137 B( 46-C , 52-H ) :   0.9351 
B( 46-C , 53-H ) :   0.9286 B( 47-C , 48-C ) :   0.9276 B( 47-C , 54-H ) :   0.9339 
B( 47-C , 55-H ) :   0.9307 B( 48-C , 49-C ) :   0.9390 B( 48-C , 56-H ) :   0.9322 
B( 48-C , 57-H ) :   0.9309 B( 49-C , 58-H ) :   0.9364 B( 49-C , 59-H ) :   0.9376 
B( 60-C , 61-C ) :   0.9145 B( 60-C , 64-C ) :   0.9131 B( 60-C , 65-H ) :   0.9260 
B( 60-C , 66-H ) :   0.9493 B( 61-C , 62-C ) :   0.9273 B( 61-C , 67-H ) :   0.9395 
B( 61-C , 68-H ) :   0.9467 B( 62-C , 63-C ) :   0.9209 B( 62-C , 69-H ) :   0.9342 
B( 62-C , 70-H ) :   0.9366 B( 63-C , 64-C ) :   0.9314 B( 63-C , 71-H ) :   0.9325 
B( 63-C , 72-H ) :   0.9245 B( 64-C , 73-H ) :   0.9457 B( 64-C , 74-H ) :   0.9271 
B( 75-C , 76-C ) :   0.9330 B( 75-C , 79-C ) :   0.9263 B( 75-C , 80-H ) :   0.9297 
B( 75-C , 81-H ) :   0.9292 B( 76-C , 77-C ) :   0.9145 B( 76-C , 82-H ) :   0.9307 
B( 76-C , 83-H ) :   0.9411 B( 77-C , 78-C ) :   0.9238 B( 77-C , 84-H ) :   0.9245 
B( 77-C , 85-H ) :   0.9461 B( 78-C , 79-C ) :   0.9212 B( 78-C , 86-H ) :   0.9466 
B( 78-C , 87-H ) :   0.9320 B( 79-C , 88-H ) :   0.9370 B( 79-C , 89-H ) :   0.9362 



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

Total time                : 1775.966 sec
Integral trafo            :   18.363 sec (  1.0%)
FC preparation            :   40.195 sec (  2.3%)
I/O of integrals          :    0.601 sec (  0.0%)
K(i,j) Operators          :  102.604 sec (  5.8%)
T(i,j) pair energies      :    9.265 sec (  0.5%)
V-calculation             :    0.143 sec (  0.0%)
V**(-1/2)                 :    0.899 sec (  0.1%)
Gamma(ia|P)               :   93.698 sec (  5.3%)
Gamma-Trafo               :    6.784 sec (  0.4%)
D(virtual)                :    2.752 sec (  0.2%)
D(internal)               :  258.615 sec ( 14.6%)
W(virtual)                :    5.498 sec (  0.3%)
W(internal)               :  529.061 sec ( 29.8%)
L(virtual)                :   89.796 sec (  5.1%)
L(internal)               :    3.459 sec (  0.2%)
G(D)                      :   22.207 sec (  1.3%)
G(Z)                      :   23.348 sec (  1.3%)
Z-Vector Solution         :   57.045 sec (  3.2%)
3-Index Derivative        :  119.553 sec (  6.7%)
2-Index Derivative        :    1.205 sec (  0.1%)
Separable Gradient (RIJ)  :   23.675 sec (  1.3%)
Separable Gradient (COSX) :  176.439 sec (  9.9%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.276813189 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.00147667  -0.01432945  -0.03040739
  1:  -0.03072985   0.04407868   0.00250216
  2:  -0.00600191  -0.03894951   0.00867327
  3:  -0.05378527   0.02695832  -0.02172013
  4:  -0.00277504  -0.00157146  -0.01649491
  5:   0.00212359   0.00062742   0.00629324
  6:   0.00430251   0.00358002   0.01987435
  7:   0.02688117   0.00713969   0.00450114
  8:   0.01491530  -0.01761255   0.00984966
  9:   0.00011753   0.00680089  -0.00241669
 10:  -0.00417565   0.01064221  -0.02076712
 11:  -0.00296345  -0.01795946  -0.00823575
 12:   0.05300892  -0.01435610   0.02064068
 13:  -0.00787598   0.00705632   0.01402191
 14:   0.00977589  -0.00277793   0.01409791
 15:  -0.01140881   0.00929328  -0.02671821
 16:  -0.01286515  -0.00140404   0.01793762
 17:  -0.02277847  -0.01979004  -0.03902501
 18:   0.00432791  -0.01783512  -0.04623873
 19:   0.03758962  -0.02222343   0.01529548
 20:  -0.00430773   0.00277217   0.01654271
 21:  -0.00149194   0.01090634   0.01005604
 22:  -0.00466626  -0.00606513  -0.00450230
 23:   0.01008853   0.00791010  -0.00511671
 24:  -0.01367862  -0.01375205   0.01896658
 25:   0.04693620   0.03269499   0.01666315
 26:  -0.01910145   0.00938848   0.01826618
 27:  -0.00313157   0.00022847   0.00187295
 28:  -0.01256744  -0.00615644   0.00774595
 29:   0.00673266   0.01325702  -0.00285630
 30:   0.01279477   0.03281825   0.01258251
 31:  -0.01100446  -0.01210328  -0.01621161
 32:   0.03218988  -0.02329838  -0.00095666
 33:  -0.00375664  -0.02226386  -0.00196117
 34:  -0.00217904   0.00856211  -0.03342470
 35:   0.00254266   0.01011770  -0.00240218
 36:   0.01618489   0.00049106   0.00649293
 37:  -0.00379704  -0.00155489   0.00923411
 38:  -0.00278647  -0.00962072   0.01814323
 39:  -0.02609870   0.02797097  -0.00335279
 40:   0.00664597   0.00813960  -0.00719291
 41:  -0.00512449  -0.00817757   0.00249476
 42:  -0.00497780  -0.00295946   0.00625692
 43:  -0.00455008  -0.00201674  -0.00682765
 44:  -0.00639140  -0.00445295   0.01580829
 45:   0.00587575  -0.00304611   0.00824379
 46:  -0.02875170  -0.01627930  -0.04151476
 47:  -0.00756360   0.02799792   0.03517333
 48:  -0.00073960   0.03575999   0.00624044
 49:   0.04188385   0.02389510  -0.01101785
 50:  -0.00064423  -0.00445930  -0.00407451
 51:  -0.02276682  -0.00875533  -0.00980898
 52:  -0.00218372   0.00150315   0.01362911
 53:   0.01325249  -0.01560791   0.02309150
 54:   0.00154627  -0.01049013  -0.01078578
 55:   0.01718447  -0.00504741  -0.00809397
 56:  -0.01397906  -0.00720176   0.00462941
 57:   0.00841869  -0.00998173   0.00180319
 58:  -0.01969610  -0.00540098   0.00202436
 59:   0.00840809  -0.00408525  -0.00921305
 60:  -0.01836598   0.00311701   0.02683382
 61:  -0.02557139  -0.00471771   0.00525585
 62:  -0.02162665  -0.03614700  -0.00871550
 63:   0.02349238  -0.00625859  -0.03104449
 64:   0.03611086  -0.01463944   0.02375288
 65:   0.01707509  -0.00140158  -0.01434379
 66:  -0.01715175   0.01145969  -0.01150440
 67:   0.00034420  -0.00127106  -0.01858321
 68:   0.03384774   0.04067823   0.03584164
 69:   0.01018926  -0.00139711   0.01379077
 70:  -0.00768277   0.00436534  -0.00107843
 71:  -0.00056032  -0.00332805   0.00632850
 72:  -0.02627958   0.00409633  -0.00339740
 73:  -0.00552957  -0.01685385  -0.02019847
 74:   0.00182280   0.02304473  -0.00101293
 75:   0.02121608   0.00226385  -0.05394209
 76:  -0.02980480   0.03060700   0.01442889
 77:   0.02050052  -0.00474975   0.01755551
 78:  -0.02059393   0.01470684   0.01021766
 79:  -0.01024598  -0.05044957  -0.01820617
 80:   0.00637049  -0.00303290   0.01978311
 81:  -0.00537985  -0.00807595   0.00559855
 82:   0.01254706   0.00376880   0.00220611
 83:   0.00056815  -0.00080612  -0.00579394
 84:  -0.01513540   0.01054442  -0.01120058
 85:   0.00966861  -0.00368310   0.01200271
 86:   0.01143248  -0.00784613   0.01292403
 87:   0.00868834  -0.00240145  -0.01594803
 88:  -0.00453974   0.01818313   0.00159123
 89:  -0.00635804   0.00087061   0.00856363

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.283121
-----------------------------------

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

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.276813189138
-------------------------   --------------------


                            ***************************************
                            *     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  = (34.583354, 32.151552 43.795377)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.47631      -0.57639      -0.88280
Nuclear contribution   :      0.46594       0.62660       0.84351
                        -----------------------------------------
Total Dipole Moment    :     -0.01038       0.05022      -0.03929
                        -----------------------------------------
Magnitude (a.u.)       :      0.06460
Magnitude (Debye)      :      0.16421



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003178     0.002210     0.001681 
Rotational constants in MHz :    95.272395    66.259488    50.396472 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.037524     0.052367    -0.004807 
x,y,z [Debye]:     0.095380     0.133107    -0.012219 

 

                         *** 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  = (34.583354, 32.151552 43.795377)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.47590      -0.57475      -0.88132
Nuclear contribution   :      0.46594       0.62660       0.84351
                        -----------------------------------------
Total Dipole Moment    :     -0.00997       0.05186      -0.03782
                        -----------------------------------------
Magnitude (a.u.)       :      0.06495
Magnitude (Debye)      :      0.16509



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003178     0.002210     0.001681 
Rotational constants in MHz :    95.272395    66.259488    50.396472 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.037006     0.053303    -0.002833 
x,y,z [Debye]:     0.094063     0.135485    -0.007202 

 

                           *** 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  = (34.583354, 32.151552 43.795377)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.45472      -0.56247      -0.84757
Nuclear contribution   :      0.46594       0.62660       0.84351
                        -----------------------------------------
Total Dipole Moment    :      0.01122       0.06413      -0.00406
                        -----------------------------------------
Magnitude (a.u.)       :      0.06523
Magnitude (Debye)      :      0.16581



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003178     0.002210     0.001681 
Rotational constants in MHz :    95.272395    66.259488    50.396472 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.008217     0.058896     0.026815 
x,y,z [Debye]:     0.020885     0.149702     0.068158 

 

Timings for individual modules:

Sum of individual times         ...     2055.431 sec (=  34.257 min)
GTO integral calculation        ...        8.465 sec (=   0.141 min)   0.4 %
SCF iterations                  ...      267.424 sec (=   4.457 min)  13.0 %
MP2 module                      ...     1779.542 sec (=  29.659 min)  86.6 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 21 seconds 929 msec
