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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

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

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

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


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

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


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  19.72  25.23  23.25  #1
| 14>   C  18.7  25.73  22.22  #2
| 15>   C  17.76  24.54  21.76  #3
| 16>   C  18.38  23.24  22.35  #4
| 17>   C  19.44  23.72  23.42  #5
| 18>   H  19.61  25.73  24.28  #6
| 19>   H  20.74  25.38  22.88  #7
| 20>   H  19.33  26.04  21.34  #8
| 21>   H  18.06  26.58  22.55  #9
| 22>   H  17.85  24.37  20.77  #10
| 23>   H  16.7  24.71  22.03  #11
| 24>   H  18.91  22.61  21.63  #12
| 25>   H  17.61  22.62  22.86  #13
| 26>   H  20.36  23.19  23.21  #14
| 27>   H  19.25  23.42  24.45  #15
| 28>   C  23.36  21  18.78  #16
| 29>   C  21.83  21.17  19.11  #17
| 30>   C  21.23  22.21  18.15  #18
| 31>   C  22.3  22.53  17.05  #19
| 32>   C  23.49  21.59  17.41  #20
| 33>   H  23.7  19.95  18.7  #21
| 34>   H  24.03  21.4  19.57  #22
| 35>   H  21.66  21.44  20.13  #23
| 36>   H  21.22  20.2  19.04  #24
| 37>   H  20.97  23.05  18.76  #25
| 38>   H  20.35  21.77  17.66  #26
| 39>   H  22.54  23.57  17.27  #27
| 40>   H  22.05  22.52  15.95  #28
| 41>   H  24.43  22.17  17.42  #29
| 42>   H  23.56  20.84  16.63  #30
| 43>   C  17.6  23.26  16.68  #31
| 44>   C  18.1  24.37  15.74  #32
| 45>   C  18.68  25.59  16.55  #33
| 46>   C  18.49  25.23  18.04  #34
| 47>   C  17.83  23.76  18.11  #35
| 48>   H  18.13  22.34  16.31  #36
| 49>   H  16.57  23.01  16.58  #37
| 50>   H  17.29  24.71  15.06  #38
| 51>   H  18.93  23.93  15.09  #39
| 52>   H  18.22  26.56  16.35  #40
| 53>   H  19.73  25.71  16.34  #41
| 54>   H  17.78  25.95  18.42  #42
| 55>   H  19.41  25.31  18.73  #43
| 56>   H  16.99  23.66  18.75  #44
| 57>   H  18.5  23.17  18.58  #45
| 58>   C  17.61  19.54  19.83  #46
| 59>   C  18.12  19.2  18.45  #47
| 60>   C  17.35  17.94  18.01  #48
| 61>   C  16.77  17.26  19.29  #49
| 62>   C  16.85  18.3  20.42  #50
| 63>   H  16.86  20.27  19.68  #51
| 64>   H  18.42  20  20.45  #52
| 65>   H  19.2  18.97  18.44  #53
| 66>   H  17.72  19.94  17.73  #54
| 67>   H  17.99  17.32  17.44  #55
| 68>   H  16.5  18.31  17.39  #56
| 69>   H  17.19  16.28  19.47  #57
| 70>   H  15.74  17.13  19.1  #58
| 71>   H  17.38  17.84  21.25  #59
| 72>   H  15.83  18.54  20.79  #60
| 73>   C  17.65  22.34  12.5  #61
| 74>   C  16.13  22.7  12.62  #62
| 75>   C  15.47  21.69  13.59  #63
| 76>   C  16.56  20.64  13.89  #64
| 77>   C  17.93  21.19  13.38  #65
| 78>   H  18.45  23.1  12.65  #66
| 79>   H  17.86  22  11.52  #67
| 80>   H  15.7  22.65  11.63  #68
| 81>   H  16.08  23.72  13.03  #69
| 82>   H  14.53  21.12  13.32  #70
| 83>   H  15.32  22.21  14.56  #71
| 84>   H  16.27  19.69  13.53  #72
| 85>   H  16.7  20.53  14.95  #73
| 86>   H  18.48  20.39  12.88  #74
| 87>   H  18.58  21.6  14.11  #75
| 88>   C  14.67  26.53  16.61  #76
| 89>   C  14.09  26.42  15.16  #77
| 90>   C  13.46  25  15.03  #78
| 91>   C  13.67  24.3  16.39  #79
| 92>   C  14.25  25.33  17.4  #80
| 93>   H  14.24  27.42  16.99  #81
| 94>   H  15.77  26.6  16.57  #82
| 95>   H  14.87  26.33  14.44  #83
| 96>   H  13.45  27.26  14.85  #84
| 97>   H  14.1  24.53  14.33  #85
| 98>   H  12.43  24.94  14.61  #86
| 99>   H  14.29  23.41  16.42  #87
|100>   H  12.7  23.99  16.79  #88
|101>   H  14.93  24.9  18.05  #89
|102>   H  13.47  25.6  18.16  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     19.720000   25.230000   23.250000
  C     18.700000   25.730000   22.220000
  C     17.760000   24.540000   21.760000
  C     18.380000   23.240000   22.350000
  C     19.440000   23.720000   23.420000
  H     19.610000   25.730000   24.280000
  H     20.740000   25.380000   22.880000
  H     19.330000   26.040000   21.340000
  H     18.060000   26.580000   22.550000
  H     17.850000   24.370000   20.770000
  H     16.700000   24.710000   22.030000
  H     18.910000   22.610000   21.630000
  H     17.610000   22.620000   22.860000
  H     20.360000   23.190000   23.210000
  H     19.250000   23.420000   24.450000
  C     23.360000   21.000000   18.780000
  C     21.830000   21.170000   19.110000
  C     21.230000   22.210000   18.150000
  C     22.300000   22.530000   17.050000
  C     23.490000   21.590000   17.410000
  H     23.700000   19.950000   18.700000
  H     24.030000   21.400000   19.570000
  H     21.660000   21.440000   20.130000
  H     21.220000   20.200000   19.040000
  H     20.970000   23.050000   18.760000
  H     20.350000   21.770000   17.660000
  H     22.540000   23.570000   17.270000
  H     22.050000   22.520000   15.950000
  H     24.430000   22.170000   17.420000
  H     23.560000   20.840000   16.630000
  C     17.600000   23.260000   16.680000
  C     18.100000   24.370000   15.740000
  C     18.680000   25.590000   16.550000
  C     18.490000   25.230000   18.040000
  C     17.830000   23.760000   18.110000
  H     18.130000   22.340000   16.310000
  H     16.570000   23.010000   16.580000
  H     17.290000   24.710000   15.060000
  H     18.930000   23.930000   15.090000
  H     18.220000   26.560000   16.350000
  H     19.730000   25.710000   16.340000
  H     17.780000   25.950000   18.420000
  H     19.410000   25.310000   18.730000
  H     16.990000   23.660000   18.750000
  H     18.500000   23.170000   18.580000
  C     17.610000   19.540000   19.830000
  C     18.120000   19.200000   18.450000
  C     17.350000   17.940000   18.010000
  C     16.770000   17.260000   19.290000
  C     16.850000   18.300000   20.420000
  H     16.860000   20.270000   19.680000
  H     18.420000   20.000000   20.450000
  H     19.200000   18.970000   18.440000
  H     17.720000   19.940000   17.730000
  H     17.990000   17.320000   17.440000
  H     16.500000   18.310000   17.390000
  H     17.190000   16.280000   19.470000
  H     15.740000   17.130000   19.100000
  H     17.380000   17.840000   21.250000
  H     15.830000   18.540000   20.790000
  C     17.650000   22.340000   12.500000
  C     16.130000   22.700000   12.620000
  C     15.470000   21.690000   13.590000
  C     16.560000   20.640000   13.890000
  C     17.930000   21.190000   13.380000
  H     18.450000   23.100000   12.650000
  H     17.860000   22.000000   11.520000
  H     15.700000   22.650000   11.630000
  H     16.080000   23.720000   13.030000
  H     14.530000   21.120000   13.320000
  H     15.320000   22.210000   14.560000
  H     16.270000   19.690000   13.530000
  H     16.700000   20.530000   14.950000
  H     18.480000   20.390000   12.880000
  H     18.580000   21.600000   14.110000
  C     14.670000   26.530000   16.610000
  C     14.090000   26.420000   15.160000
  C     13.460000   25.000000   15.030000
  C     13.670000   24.300000   16.390000
  C     14.250000   25.330000   17.400000
  H     14.240000   27.420000   16.990000
  H     15.770000   26.600000   16.570000
  H     14.870000   26.330000   14.440000
  H     13.450000   27.260000   14.850000
  H     14.100000   24.530000   14.330000
  H     12.430000   24.940000   14.610000
  H     14.290000   23.410000   16.420000
  H     12.700000   23.990000   16.790000
  H     14.930000   24.900000   18.050000
  H     13.470000   25.600000   18.160000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   37.265399   47.677790   43.936133
   1 C     6.0000    0    12.011   35.337879   48.622653   41.989715
   2 C     6.0000    0    12.011   33.561536   46.373879   41.120441
   3 C     6.0000    0    12.011   34.733166   43.917235   42.235379
   4 C     6.0000    0    12.011   36.736276   44.824304   44.257386
   5 H     1.0000    0     1.008   37.057529   48.622653   45.882551
   6 H     1.0000    0     1.008   39.192920   47.961249   43.236934
   7 H     1.0000    0     1.008   36.528406   49.208469   40.326756
   8 H     1.0000    0     1.008   34.128454   50.228921   42.613324
   9 H     1.0000    0     1.008   33.731611   46.052626   39.249612
  10 H     1.0000    0     1.008   31.558426   46.695133   41.630667
  11 H     1.0000    0     1.008   35.734721   42.726708   40.874776
  12 H     1.0000    0     1.008   33.278077   42.745605   43.199139
  13 H     1.0000    0     1.008   38.474824   43.822749   43.860544
  14 H     1.0000    0     1.008   36.377228   44.257386   46.203804
  15 C     6.0000    0    12.011   44.144002   39.684249   35.489057
  16 C     6.0000    0    12.011   41.252722   40.005502   36.112666
  17 C     6.0000    0    12.011   40.118886   41.970817   34.298529
  18 C     6.0000    0    12.011   42.140893   42.575530   32.219831
  19 C     6.0000    0    12.011   44.389667   40.799187   32.900132
  20 H     1.0000    0     1.008   44.786509   37.700036   35.337879
  21 H     1.0000    0     1.008   45.410119   40.440139   36.981940
  22 H     1.0000    0     1.008   40.931468   40.515728   38.040187
  23 H     1.0000    0     1.008   40.099989   38.172468   35.980386
  24 H     1.0000    0     1.008   39.627557   43.558187   35.451262
  25 H     1.0000    0     1.008   38.455927   41.139338   33.372564
  26 H     1.0000    0     1.008   42.594427   44.540845   32.635570
  27 H     1.0000    0     1.008   41.668461   42.556633   30.141132
  28 H     1.0000    0     1.008   46.166009   41.895228   32.919029
  29 H     1.0000    0     1.008   44.521948   39.381893   31.426146
  30 C     6.0000    0    12.011   33.259180   43.955030   31.520632
  31 C     6.0000    0    12.011   34.204043   46.052626   29.744289
  32 C     6.0000    0    12.011   35.300084   48.358092   31.274968
  33 C     6.0000    0    12.011   34.941036   47.677790   34.090659
  34 C     6.0000    0    12.011   33.693817   44.899893   34.222940
  35 H     1.0000    0     1.008   34.260735   42.216482   30.821433
  36 H     1.0000    0     1.008   31.312762   43.482598   31.331659
  37 H     1.0000    0     1.008   32.673365   46.695133   28.459276
  38 H     1.0000    0     1.008   35.772516   45.221146   28.515967
  39 H     1.0000    0     1.008   34.430810   50.191126   30.897022
  40 H     1.0000    0     1.008   37.284297   48.584859   30.878125
  41 H     1.0000    0     1.008   33.599331   49.038393   34.808755
  42 H     1.0000    0     1.008   36.679584   47.828968   35.394570
  43 H     1.0000    0     1.008   32.106447   44.710920   35.432365
  44 H     1.0000    0     1.008   34.959933   43.784955   35.111112
  45 C     6.0000    0    12.011   33.278077   36.925249   37.473269
  46 C     6.0000    0    12.011   34.241838   36.282742   34.865447
  47 C     6.0000    0    12.011   32.786748   33.901687   34.033968
  48 C     6.0000    0    12.011   31.690707   32.616673   36.452817
  49 C     6.0000    0    12.011   31.841885   34.581988   38.588208
  50 H     1.0000    0     1.008   31.860783   38.304749   37.189810
  51 H     1.0000    0     1.008   34.808755   37.794523   38.644899
  52 H     1.0000    0     1.008   36.282742   35.848105   34.846550
  53 H     1.0000    0     1.008   33.485947   37.681139   33.504844
  54 H     1.0000    0     1.008   33.996173   32.730057   32.956824
  55 H     1.0000    0     1.008   31.180481   34.600886   32.862337
  56 H     1.0000    0     1.008   32.484392   30.764741   36.792968
  57 H     1.0000    0     1.008   29.744289   32.371009   36.093769
  58 H     1.0000    0     1.008   32.843440   33.712714   40.156680
  59 H     1.0000    0     1.008   29.914365   35.035523   39.287406
  60 C     6.0000    0    12.011   33.353666   42.216482   23.621577
  61 C     6.0000    0    12.011   30.481283   42.896783   23.848344
  62 C     6.0000    0    12.011   29.234063   40.988160   25.681378
  63 C     6.0000    0    12.011   31.293865   39.003947   26.248296
  64 C     6.0000    0    12.011   33.882790   40.043297   25.284536
  65 H     1.0000    0     1.008   34.865447   43.652674   23.905036
  66 H     1.0000    0     1.008   33.750509   41.573975   21.769645
  67 H     1.0000    0     1.008   29.668700   42.802297   21.977515
  68 H     1.0000    0     1.008   30.386796   44.824304   24.623132
  69 H     1.0000    0     1.008   27.457721   39.911016   25.171152
  70 H     1.0000    0     1.008   28.950604   41.970817   27.514413
  71 H     1.0000    0     1.008   30.745844   37.208708   25.567995
  72 H     1.0000    0     1.008   31.558426   38.796078   28.251406
  73 H     1.0000    0     1.008   34.922139   38.531516   24.339673
  74 H     1.0000    0     1.008   35.111112   40.818084   26.664036
  75 C     6.0000    0    12.011   27.722282   50.134434   31.388351
  76 C     6.0000    0    12.011   26.626241   49.926564   28.648248
  77 C     6.0000    0    12.011   25.435714   47.243153   28.402584
  78 C     6.0000    0    12.011   25.832556   45.920345   30.972611
  79 C     6.0000    0    12.011   26.928597   47.866763   32.881235
  80 H     1.0000    0     1.008   26.909700   51.816291   32.106447
  81 H     1.0000    0     1.008   29.800981   50.266715   31.312762
  82 H     1.0000    0     1.008   28.100228   49.756489   27.287645
  83 H     1.0000    0     1.008   25.416817   51.513934   28.062433
  84 H     1.0000    0     1.008   26.645138   46.354982   27.079775
  85 H     1.0000    0     1.008   23.489296   47.129770   27.608899
  86 H     1.0000    0     1.008   27.004186   44.238489   31.029303
  87 H     1.0000    0     1.008   23.999522   45.334530   31.728502
  88 H     1.0000    0     1.008   28.213611   47.054181   34.109557
  89 H     1.0000    0     1.008   25.454611   48.376989   34.317427

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.533394926299     0.00000000     0.00000000
 C      2   1   0     1.584708175028   110.16309933     0.00000000
 C      3   2   1     1.556438241627   106.31295957   350.57827402
 C      1   2   3     1.545121354457   105.78470799     1.00770841
 H      1   2   3     1.150217370761   113.33755309   242.86671109
 H      1   2   3     1.095353824113   110.35760198   119.78908898
 H      2   1   3     1.125788612485   104.04021049   244.26355967
 H      2   1   3     1.114001795331   115.59289987   123.48363792
 H      3   2   1     1.008513757963   111.01368451   241.25244629
 H      3   2   1     1.106977867891   112.44990094   116.82974177
 H      4   3   2     1.093709284956   115.12561724   255.54291669
 H      4   3   2     1.112384825499   111.32067272   131.62878832
 H      5   1   2     1.082312339392   107.64837467   123.96434058
 H      5   1   2     1.089495295997   113.87333501   235.47575855
 C     12   4   3     5.524228452915   153.87860866    88.20397174
 C     16  12   4     1.574388770285    22.71493352   202.46151081
 C     17  16  12     1.537270308046   108.75081408   107.03561263
 C     18  17  16     1.567577749268   108.05335050     9.48537553
 C     16  12   4     1.497297565616   115.28656385   265.11213429
 H     16  12   4     1.106571281030   124.14914373   131.00029028
 H     16  12   4     1.110405331399    90.80330809    25.88896577
 H     17  16  12     1.068737573027   112.45185900   343.31975307
 H     17  16  12     1.147998257838   114.35325506   229.15857946
 H     18  17  16     1.070186899565   105.65721500   247.18370989
 H     18  17  16     1.099136024339   108.66671396   126.88858251
 H     19  18  17     1.089770618066   101.74036564   246.54318709
 H     19  18  17     1.128095740618   122.08418832   130.65480848
 H     20  16  12     1.104581368664   105.81365441   118.22327366
 H     20  16  12     1.084343119128   113.03125119   236.63989882
 C     26  18  17     3.277651598325   128.53939746   147.11810337
 C     31  26  18     1.538083222716   103.77169261    55.98024304
 C     32  31  26     1.575087299168   111.37063611   282.60297210
 C     33  32  31     1.544603508995   105.67945520   358.34305230
 C     31  26  18     1.532253242777    75.12916144   312.11341424
 H     31  26  18     1.124366488295    48.00491041   152.09432171
 H     31  26  18     1.064612605599   137.14448394   211.47300779
 H     32  31  26     1.110900535602   110.97385103   159.36182563
 H     32  31  26     1.142365965880   107.81633263    41.97822779
 H     33  32  31     1.092016483392   116.02195361   236.96797833
 H     33  32  31     1.077497099764   110.17397505   116.54176247
 H     34  33  32     1.080231456680   105.35768440   245.59772382
 H     34  33  32     1.152779250334   117.58406691   128.42065572
 H     35  31  26     1.060754448494   114.42179534   231.54726255
 H     35  31  26     1.008910303248   110.09741051   344.37586251
 C     24  17  16     3.753904633845   130.29433431   175.79973560
 C     46  24  17     1.510000000000    61.47497850   124.06272402
 C     47  46  24     1.540811474516   106.04086954   145.53854575
 C     48  47  46     1.561153419751   107.92180681   340.45708439
 C     49  48  47     1.537823136775   106.77255121    15.54877377
 H     46  24  17     1.057307902174   122.06697195    33.15040488
 H     46  24  17     1.118972743189    49.32249326   306.52131226
 H     47  46  24     1.104264461078   112.67486392    27.09491764
 H     47  46  24     1.107248842853   108.77065284   252.74739212
 H     48  47  46     1.057780695608   109.31915426   215.60603756
 H     48  47  46     1.115257817726   105.56495710    96.31282059
 H     49  48  47     1.081295519273   112.76492613   244.30348739
 H     49  48  47     1.055414610473   105.58232638   127.44039513
 H     50  49  48     1.086922260330   107.47383636   233.54712676
 H     50  49  48     1.111260545507   110.05760354   117.90793698
 C     39  32  31     3.297665841167   110.52304843    83.46911253
 C     61  39  32     1.566652482205   101.86699848     7.28812458
 C     62  61  39     1.548095604283   108.16233976   274.69842587
 C     63  62  61     1.542919310917   105.34517564   352.95776797
 C     61  39  32     1.474889826394    80.42403918   260.20643489
 H     61  39  32     1.113597772986    44.46327247   131.26547135
 H     61  39  32     1.058347768930   143.62375519   157.32388198
 H     62  61  39     1.080509139249   107.77598449   153.44773802
 H     62  61  39     1.100454451579   106.59531043    33.65964112
 H     63  62  61     1.131989399244   122.21440506   231.03600560
 H     63  62  61     1.110765501805   107.41669379   103.53505120
 H     64  63  62     1.056503667765   110.59485430   243.90439651
 H     64  63  62     1.074848826580   110.69614232   126.42369676
 H     65  61  39     1.092016483392   113.18125254   229.98620000
 H     65  61  39     1.059952829139   103.04630551   345.00331040
 C     38  32  31     3.546730889143   115.35119430    69.88788529
 C     76  38  32     1.565566989943    80.37810206   185.34136137
 C     77  76  38     1.558909875522   106.91518021    80.43738491
 C     78  77  76     1.543923573238   106.53280431     0.16232156
 C     76  38  32     1.496829983665    91.52084136   294.54008826
 H     76  38  32     1.058961755683   152.62973219    83.56144118
 H     76  38  32     1.102950588195    43.94437189    53.01581144
 H     77  76  38     1.065316854274   111.14008142   332.99277642
 H     77  76  38     1.100590750461   115.00397058   210.64174919
 H     78  77  76     1.058536725863   102.43027778   247.53266021
 H     78  77  76     1.113956911195   117.01181207   131.37415903
 H     79  78  77     1.085080642164   118.29101805   243.31907201
 H     79  78  77     1.094074951729   109.26426690   122.93464680
 H     80  76  38     1.034311365112   118.71787465    60.09352234
 H     80  76  38     1.122007130102   111.07813251   171.91750182

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.897696465850     0.00000000     0.00000000
 C      2   1   0     2.994664452989   110.16309933     0.00000000
 C      3   2   1     2.941242021038   106.31295957   350.57827402
 C      1   2   3     2.919856203598   105.78470799     1.00770841
 H      1   2   3     2.173595825217   113.33755309   242.86671109
 H      1   2   3     2.069918747318   110.35760198   119.78908898
 H      2   1   3     2.127432162283   104.04021049   244.26355967
 H      2   1   3     2.105158305872   115.59289987   123.48363792
 H      3   2   1     1.905814804841   111.01368451   241.25244629
 H      3   2   1     2.091885006626   112.44990094   116.82974177
 H      4   3   2     2.066811018695   115.12561724   255.54291669
 H      4   3   2     2.102102675723   111.32067272   131.62878832
 H      5   1   2     2.045273912814   107.64837467   123.96434058
 H      5   1   2     2.058847733630   113.87333501   235.47575855
 C     12   4   3    10.439278877226   153.87860866    88.20397174
 C     16  12   4     2.975163604160    22.71493352   202.46151081
 C     17  16  12     2.905019876016   108.75081408   107.03561263
 C     18  17  16     2.962292639745   108.05335050     9.48537553
 C     16  12   4     2.829482340001   115.28656385   265.11213429
 H     16  12   4     2.091116668809   124.14914373   131.00029028
 H     16  12   4     2.098361973991    90.80330809    25.88896577
 H     17  16  12     2.019621322053   112.45185900   343.31975307
 H     17  16  12     2.169402309533   114.35325506   229.15857946
 H     18  17  16     2.022360152288   105.65721500   247.18370989
 H     18  17  16     2.077066069928   108.66671396   126.88858251
 H     19  18  17     2.059368016939   101.74036564   246.54318709
 H     19  18  17     2.131792002611   122.08418832   130.65480848
 H     20  16  12     2.087356279407   105.81365441   118.22327366
 H     20  16  12     2.049111530354   113.03125119   236.63989882
 C     26  18  17     6.193863883243   128.53939746   147.11810337
 C     31  26  18     2.906556062112   103.77169261    55.98024304
 C     32  31  26     2.976483632445   111.37063611   282.60297210
 C     33  32  31     2.918877617495   105.67945520   358.34305230
 C     31  26  18     2.895538996661    75.12916144   312.11341424
 H     31  26  18     2.124744737036    48.00491041   152.09432171
 H     31  26  18     2.011826263302   137.14448394   211.47300779
 H     32  31  26     2.099297774314   110.97385103   159.36182563
 H     32  31  26     2.158758820225   107.81633263    41.97822779
 H     33  32  31     2.063612087339   116.02195361   236.96797833
 H     33  32  31     2.036174428649   110.17397505   116.54176247
 H     34  33  32     2.041341614371   105.35768440   245.59772382
 H     34  33  32     2.178437075998   117.58406691   128.42065572
 H     35  31  26     2.004535402993   114.42179534   231.54726255
 H     35  31  26     1.906564166830   110.09741051   344.37586251
 C     24  17  16     7.093851690824   130.29433431   175.79973560
 C     46  24  17     2.853486462221    61.47497850   124.06272402
 C     47  46  24     2.911711710839   106.04086954   145.53854575
 C     48  47  46     2.950152416364   107.92180681   340.45708439
 C     49  48  47     2.906064570912   106.77255121    15.54877377
 H     46  24  17     1.998022374340   122.06697195    33.15040488
 H     46  24  17     2.114552035950    49.32249326   306.52131226
 H     47  46  24     2.086757410860   112.67486392    27.09491764
 H     47  46  24     2.092397075094   108.77065284   252.74739212
 H     48  47  46     1.998915824447   109.31915426   215.60603756
 H     48  47  46     2.107531844218   105.56495710    96.31282059
 H     49  48  47     2.043352401262   112.76492613   244.30348739
 H     49  48  47     1.994444571533   105.58232638   127.44039513
 H     50  49  48     2.053985400886   107.47383636   233.54712676
 H     50  49  48     2.099978094440   110.05760354   117.90793698
 C     39  32  31     6.231685320993   110.52304843    83.46911253
 C     61  39  32     2.960544138396   101.86699848     7.28812458
 C     62  61  39     2.925476721222   108.16233976   274.69842587
 C     63  62  61     2.915694944371   105.34517564   352.95776797
 C     61  39  32     2.787137849591    80.42403918   260.20643489
 H     61  39  32     2.104394814289    44.46327247   131.26547135
 H     61  39  32     1.999987437725   143.62375519   157.32388198
 H     62  61  39     2.041866358379   107.77598449   153.44773802
 H     62  61  39     2.079557536339   106.59531043    33.65964112
 H     63  62  61     2.139149951073   122.21440506   231.03600560
 H     63  62  61     2.099042597419   107.41669379   103.53505120
 H     64  63  62     1.996502591558   110.59485430   243.90439651
 H     64  63  62     2.031169917602   110.69614232   126.42369676
 H     65  61  39     2.063612087339   113.18125254   229.98620000
 H     65  61  39     2.003020561948   103.04630551   345.00331040
 C     38  32  31     6.702350051199   115.35119430    69.88788529
 C     76  38  32     2.958492855300    80.37810206   185.34136137
 C     77  76  38     2.945912732202   106.91518021    80.43738491
 C     78  77  76     2.917592725125   106.53280431     0.16232156
 C     76  38  32     2.828598738170    91.52084136   294.54008826
 H     76  38  32     2.001147704538   152.62973219    83.56144118
 H     76  38  32     2.084274550936    43.94437189    53.01581144
 H     77  76  38     2.013157100428   111.14008142   332.99277642
 H     77  76  38     2.079815103898   115.00397058   210.64174919
 H     78  77  76     2.000344514578   102.43027778   247.53266021
 H     78  77  76     2.105073487148   117.01181207   131.37415903
 H     79  78  77     2.050505246910   118.29101805   243.31907201
 H     79  78  77     2.067502028750   109.26426690   122.93464680
 H     80  76  38     1.954565217264   118.71787465    60.09352234
 H     80  76  38     2.120286196200   111.07813251   171.91750182

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.8 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     90039
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    162461
          la=0 lb=0:  31531 shell pairs
          la=1 lb=0:  28406 shell pairs
          la=1 lb=1:   6471 shell pairs
          la=2 lb=0:  10434 shell pairs
          la=2 lb=1:   4658 shell pairs
          la=2 lb=2:    854 shell pairs
          la=3 lb=0:   4736 shell pairs
          la=3 lb=1:   2082 shell pairs
          la=3 lb=2:    716 shell pairs
          la=3 lb=3:    151 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=   3064.894595080844 Eh

SHARK setup successfully completed in   3.5 seconds

Maximum memory used throughout the entire GTOINT-calculation: 125.8 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            ....   3064.8945950808 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 5.035e-05
Time for diagonalization                   ...    0.272 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.231 sec
Total time needed                          ...    0.515 sec

Time for model grid setup =    1.010 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.1 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                  ...    46665
Total number of batches                      ...      785
Average number of points per batch           ...       59
Average number of grid points per atom       ...      518
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                  ...    94877
Total number of batches                      ...     1523
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1054
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                  ...   204219
Total number of batches                      ...     3238
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2269
UseSFitting                                  ... on

Time for X-Grid setup             =    5.015 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4273004539   0.000000000000 0.03280836  0.00042851  0.2190573 0.7000
  1  -1170.0577573600  -0.630456906134 0.02637145  0.00034328  0.1630224 0.7000
                               ***Turning on DIIS***
  2  -1170.4304529735  -0.372695613458 0.02033835  0.00022944  0.1208921 0.7000
  3  -1174.7951539683  -4.364700994856 0.05500109  0.00050252  0.0890622 0.0000
  4  -1170.9795721330   3.815581835313 0.00526007  0.00009076  0.0073398 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  -1171.21846462  -0.2388924841  0.000910  0.000910  0.002442  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19403186   0.0244327597  0.000360  0.000445  0.002667  0.000038
  7  -1171.19416043  -0.0001285712  0.000131  0.000291  0.000965  0.000014
  8  -1171.19418033  -0.0000199018  0.000040  0.000039  0.000306  0.000004
  9  -1171.19418159  -0.0000012585  0.000009  0.000010  0.000045  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.496223202 Eh
New exchange energy                            =   -177.496227145 Eh
Exchange energy change after final integration =     -0.000003943 Eh
Total energy after final integration           =  -1171.194185489 Eh
Final COS-X integration done in                =    45.331 sec

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

Total Energy       :        -1171.19418549 Eh          -31869.81402 eV

Components:
Nuclear Repulsion  :         3064.89459508 Eh           83400.02191 eV
Electronic Energy  :        -4236.08878057 Eh         -115269.83592 eV
One Electron Energy:        -7682.63038263 Eh         -209055.00086 eV
Two Electron Energy:         3446.54160206 Eh           93785.16494 eV
Max COSX asymmetry :            0.00000657 Eh               0.00018 eV

Virial components:
Potential Energy   :        -2341.60760986 Eh          -63718.38244 eV
Kinetic Energy     :         1170.41342437 Eh           31848.56843 eV
Virial Ratio       :            2.00066708


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

  Last Energy change         ...    4.3213e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.7764e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.6207e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.3596e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    1.9099e-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     -11.222300      -305.3743 
   1   2.0000     -11.221018      -305.3394 
   2   2.0000     -11.218566      -305.2727 
   3   2.0000     -11.218328      -305.2662 
   4   2.0000     -11.218039      -305.2584 
   5   2.0000     -11.217148      -305.2341 
   6   2.0000     -11.216593      -305.2190 
   7   2.0000     -11.216061      -305.2045 
   8   2.0000     -11.215506      -305.1894 
   9   2.0000     -11.215430      -305.1874 
  10   2.0000     -11.214013      -305.1488 
  11   2.0000     -11.213221      -305.1273 
  12   2.0000     -11.211642      -305.0843 
  13   2.0000     -11.210885      -305.0637 
  14   2.0000     -11.209148      -305.0164 
  15   2.0000     -11.208543      -305.0000 
  16   2.0000     -11.208042      -304.9863 
  17   2.0000     -11.207959      -304.9841 
  18   2.0000     -11.207494      -304.9714 
  19   2.0000     -11.207267      -304.9652 
  20   2.0000     -11.206145      -304.9347 
  21   2.0000     -11.205999      -304.9307 
  22   2.0000     -11.205235      -304.9100 
  23   2.0000     -11.204628      -304.8934 
  24   2.0000     -11.201892      -304.8190 
  25   2.0000     -11.201611      -304.8113 
  26   2.0000     -11.201603      -304.8111 
  27   2.0000     -11.200289      -304.7754 
  28   2.0000     -11.200027      -304.7682 
  29   2.0000     -11.197930      -304.7112 
  30   2.0000      -1.109235       -30.1838 
  31   2.0000      -1.106716       -30.1153 
  32   2.0000      -1.105078       -30.0707 
  33   2.0000      -1.104397       -30.0522 
  34   2.0000      -1.097186       -29.8560 
  35   2.0000      -1.095011       -29.7968 
  36   2.0000      -0.972425       -26.4610 
  37   2.0000      -0.968855       -26.3639 
  38   2.0000      -0.967564       -26.3288 
  39   2.0000      -0.966768       -26.3071 
  40   2.0000      -0.966115       -26.2893 
  41   2.0000      -0.961776       -26.1713 
  42   2.0000      -0.955634       -26.0041 
  43   2.0000      -0.952716       -25.9247 
  44   2.0000      -0.952458       -25.9177 
  45   2.0000      -0.950967       -25.8771 
  46   2.0000      -0.949779       -25.8448 
  47   2.0000      -0.947463       -25.7818 
  48   2.0000      -0.783577       -21.3222 
  49   2.0000      -0.775289       -21.0967 
  50   2.0000      -0.773587       -21.0504 
  51   2.0000      -0.772416       -21.0185 
  52   2.0000      -0.772080       -21.0094 
  53   2.0000      -0.770564       -20.9681 
  54   2.0000      -0.769704       -20.9447 
  55   2.0000      -0.767277       -20.8787 
  56   2.0000      -0.766243       -20.8505 
  57   2.0000      -0.765774       -20.8378 
  58   2.0000      -0.758877       -20.6501 
  59   2.0000      -0.757345       -20.6084 
  60   2.0000      -0.662515       -18.0280 
  61   2.0000      -0.661708       -18.0060 
  62   2.0000      -0.656744       -17.8709 
  63   2.0000      -0.651207       -17.7203 
  64   2.0000      -0.649079       -17.6623 
  65   2.0000      -0.645770       -17.5723 
  66   2.0000      -0.639904       -17.4127 
  67   2.0000      -0.636670       -17.3247 
  68   2.0000      -0.635295       -17.2873 
  69   2.0000      -0.630444       -17.1553 
  70   2.0000      -0.628956       -17.1148 
  71   2.0000      -0.624312       -16.9884 
  72   2.0000      -0.585549       -15.9336 
  73   2.0000      -0.584573       -15.9070 
  74   2.0000      -0.578161       -15.7326 
  75   2.0000      -0.575438       -15.6585 
  76   2.0000      -0.575251       -15.6534 
  77   2.0000      -0.573036       -15.5931 
  78   2.0000      -0.570358       -15.5202 
  79   2.0000      -0.568714       -15.4755 
  80   2.0000      -0.566235       -15.4080 
  81   2.0000      -0.561838       -15.2884 
  82   2.0000      -0.560346       -15.2478 
  83   2.0000      -0.557916       -15.1817 
  84   2.0000      -0.495899       -13.4941 
  85   2.0000      -0.491133       -13.3644 
  86   2.0000      -0.488419       -13.2905 
  87   2.0000      -0.486000       -13.2247 
  88   2.0000      -0.481864       -13.1122 
  89   2.0000      -0.479736       -13.0543 
  90   2.0000      -0.477046       -12.9811 
  91   2.0000      -0.476392       -12.9633 
  92   2.0000      -0.475630       -12.9425 
  93   2.0000      -0.472732       -12.8637 
  94   2.0000      -0.472393       -12.8545 
  95   2.0000      -0.468212       -12.7407 
  96   2.0000      -0.466590       -12.6965 
  97   2.0000      -0.465373       -12.6634 
  98   2.0000      -0.464932       -12.6514 
  99   2.0000      -0.460587       -12.5332 
 100   2.0000      -0.459692       -12.5089 
 101   2.0000      -0.458272       -12.4702 
 102   2.0000      -0.456698       -12.4274 
 103   2.0000      -0.454791       -12.3755 
 104   2.0000      -0.454658       -12.3719 
 105   2.0000      -0.453427       -12.3384 
 106   2.0000      -0.452864       -12.3231 
 107   2.0000      -0.449642       -12.2354 
 108   2.0000      -0.448665       -12.2088 
 109   2.0000      -0.446291       -12.1442 
 110   2.0000      -0.442946       -12.0532 
 111   2.0000      -0.442386       -12.0379 
 112   2.0000      -0.440776       -11.9941 
 113   2.0000      -0.439924       -11.9710 
 114   2.0000      -0.438903       -11.9432 
 115   2.0000      -0.436310       -11.8726 
 116   2.0000      -0.434999       -11.8369 
 117   2.0000      -0.432606       -11.7718 
 118   2.0000      -0.431520       -11.7423 
 119   2.0000      -0.429713       -11.6931 
 120   0.0000       0.105286         2.8650 
 121   0.0000       0.118288         3.2188 
 122   0.0000       0.121741         3.3127 
 123   0.0000       0.130192         3.5427 
 124   0.0000       0.143946         3.9170 
 125   0.0000       0.144109         3.9214 
 126   0.0000       0.150325         4.0905 
 127   0.0000       0.151459         4.1214 
 128   0.0000       0.155420         4.2292 
 129   0.0000       0.157249         4.2790 
 130   0.0000       0.159553         4.3417 
 131   0.0000       0.163905         4.4601 
 132   0.0000       0.170474         4.6388 
 133   0.0000       0.174777         4.7559 
 134   0.0000       0.175347         4.7714 
 135   0.0000       0.179309         4.8792 
 136   0.0000       0.181590         4.9413 
 137   0.0000       0.184453         5.0192 
 138   0.0000       0.184823         5.0293 
 139   0.0000       0.187904         5.1131 
 140   0.0000       0.190601         5.1865 
 141   0.0000       0.191975         5.2239 
 142   0.0000       0.193534         5.2663 
 143   0.0000       0.196101         5.3362 
 144   0.0000       0.199020         5.4156 
 145   0.0000       0.199800         5.4368 
 146   0.0000       0.205479         5.5914 
 147   0.0000       0.206815         5.6277 
 148   0.0000       0.209780         5.7084 
 149   0.0000       0.216981         5.9043 
 150   0.0000       0.218167         5.9366 
 151   0.0000       0.221747         6.0340 
 152   0.0000       0.225780         6.1438 
 153   0.0000       0.226329         6.1587 
 154   0.0000       0.229412         6.2426 
 155   0.0000       0.234399         6.3783 
 156   0.0000       0.239553         6.5186 
 157   0.0000       0.241558         6.5731 
 158   0.0000       0.244290         6.6475 
 159   0.0000       0.248012         6.7487 
 160   0.0000       0.250295         6.8109 
 161   0.0000       0.255063         6.9406 
 162   0.0000       0.258920         7.0456 
 163   0.0000       0.260553         7.0900 
 164   0.0000       0.264561         7.1991 
 165   0.0000       0.268139         7.2964 
 166   0.0000       0.269319         7.3285 
 167   0.0000       0.270486         7.3603 
 168   0.0000       0.277118         7.5408 
 169   0.0000       0.278323         7.5736 
 170   0.0000       0.278767         7.5856 
 171   0.0000       0.280947         7.6450 
 172   0.0000       0.283487         7.7141 
 173   0.0000       0.285197         7.7606 
 174   0.0000       0.287366         7.8196 
 175   0.0000       0.290346         7.9007 
 176   0.0000       0.291385         7.9290 
 177   0.0000       0.291901         7.9430 
 178   0.0000       0.292569         7.9612 
 179   0.0000       0.294592         8.0163 
 180   0.0000       0.301573         8.2062 
 181   0.0000       0.302781         8.2391 
 182   0.0000       0.303560         8.2603 
 183   0.0000       0.306863         8.3502 
 184   0.0000       0.308544         8.3959 
 185   0.0000       0.312564         8.5053 
 186   0.0000       0.314148         8.5484 
 187   0.0000       0.316365         8.6087 
 188   0.0000       0.318702         8.6723 
 189   0.0000       0.322905         8.7867 
 190   0.0000       0.324040         8.8176 
 191   0.0000       0.324714         8.8359 
 192   0.0000       0.329991         8.9795 
 193   0.0000       0.334758         9.1092 
 194   0.0000       0.336737         9.1631 
 195   0.0000       0.339954         9.2506 
 196   0.0000       0.344429         9.3724 
 197   0.0000       0.349278         9.5043 
 198   0.0000       0.352221         9.5844 
 199   0.0000       0.353593         9.6217 
 200   0.0000       0.356560         9.7025 
 201   0.0000       0.359773         9.7899 
 202   0.0000       0.362419         9.8619 
 203   0.0000       0.363475         9.8907 
 204   0.0000       0.366250         9.9662 
 205   0.0000       0.370937        10.0937 
 206   0.0000       0.376225        10.2376 
 207   0.0000       0.378286        10.2937 
 208   0.0000       0.379586        10.3291 
 209   0.0000       0.383196        10.4273 
 210   0.0000       0.385569        10.4919 
 211   0.0000       0.389771        10.6062 
 212   0.0000       0.394963        10.7475 
 213   0.0000       0.399054        10.8588 
 214   0.0000       0.402594        10.9551 
 215   0.0000       0.405301        11.0288 
 216   0.0000       0.408088        11.1046 
 217   0.0000       0.409101        11.1322 
 218   0.0000       0.412008        11.2113 
 219   0.0000       0.414479        11.2785 
 220   0.0000       0.419085        11.4039 
 221   0.0000       0.423172        11.5151 
 222   0.0000       0.426220        11.5980 
 223   0.0000       0.428204        11.6520 
 224   0.0000       0.430013        11.7012 
 225   0.0000       0.432069        11.7572 
 226   0.0000       0.435281        11.8446 
 227   0.0000       0.440912        11.9978 
 228   0.0000       0.446427        12.1479 
 229   0.0000       0.449320        12.2266 
 230   0.0000       0.451112        12.2754 
 231   0.0000       0.456787        12.4298 
 232   0.0000       0.463552        12.6139 
 233   0.0000       0.466111        12.6835 
 234   0.0000       0.475356        12.9351 
 235   0.0000       0.477316        12.9884 
 236   0.0000       0.479491        13.0476 
 237   0.0000       0.484918        13.1953 
 238   0.0000       0.487380        13.2623 
 239   0.0000       0.488568        13.2946 
 240   0.0000       0.490896        13.3580 
 241   0.0000       0.494605        13.4589 
 242   0.0000       0.498124        13.5546 
 243   0.0000       0.500742        13.6259 
 244   0.0000       0.504997        13.7417 
 245   0.0000       0.507000        13.7962 
 246   0.0000       0.512451        13.9445 
 247   0.0000       0.517255        14.0752 
 248   0.0000       0.517953        14.0942 
 249   0.0000       0.521579        14.1929 
 250   0.0000       0.522629        14.2215 
 251   0.0000       0.524876        14.2826 
 252   0.0000       0.530395        14.4328 
 253   0.0000       0.533970        14.5301 
 254   0.0000       0.539512        14.6809 
 255   0.0000       0.540787        14.7156 
 256   0.0000       0.544238        14.8095 
 257   0.0000       0.546327        14.8663 
 258   0.0000       0.547411        14.8958 
 259   0.0000       0.551058        14.9951 
 260   0.0000       0.554342        15.0844 
 261   0.0000       0.555823        15.1247 
 262   0.0000       0.560951        15.2642 
 263   0.0000       0.563470        15.3328 
 264   0.0000       0.566068        15.4035 
 265   0.0000       0.566389        15.4122 
 266   0.0000       0.571569        15.5532 
 267   0.0000       0.575087        15.6489 
 268   0.0000       0.579199        15.7608 
 269   0.0000       0.580016        15.7830 
 270   0.0000       0.580908        15.8073 
 271   0.0000       0.583514        15.8782 
 272   0.0000       0.585292        15.9266 
 273   0.0000       0.586494        15.9593 
 274   0.0000       0.591162        16.0863 
 275   0.0000       0.592129        16.1126 
 276   0.0000       0.592964        16.1354 
 277   0.0000       0.594329        16.1725 
 278   0.0000       0.595663        16.2088 
 279   0.0000       0.598488        16.2857 
 280   0.0000       0.599960        16.3257 
 281   0.0000       0.601291        16.3620 
 282   0.0000       0.602530        16.3957 
 283   0.0000       0.604488        16.4490 
 284   0.0000       0.605177        16.4677 
 285   0.0000       0.607001        16.5173 
 286   0.0000       0.608767        16.5654 
 287   0.0000       0.610896        16.6233 
 288   0.0000       0.613239        16.6871 
 289   0.0000       0.615779        16.7562 
 290   0.0000       0.616860        16.7856 
 291   0.0000       0.618798        16.8383 
 292   0.0000       0.619753        16.8643 
 293   0.0000       0.622595        16.9417 
 294   0.0000       0.625149        17.0112 
 295   0.0000       0.627461        17.0741 
 296   0.0000       0.629249        17.1227 
 297   0.0000       0.629743        17.1362 
 298   0.0000       0.631113        17.1735 
 299   0.0000       0.635370        17.2893 
 300   0.0000       0.636928        17.3317 
 301   0.0000       0.641185        17.4475 
 302   0.0000       0.644763        17.5449 
 303   0.0000       0.647371        17.6159 
 304   0.0000       0.650045        17.6886 
 305   0.0000       0.655278        17.8310 
 306   0.0000       0.656214        17.8565 
 307   0.0000       0.656771        17.8716 
 308   0.0000       0.660344        17.9689 
 309   0.0000       0.663965        18.0674 
 310   0.0000       0.665083        18.0978 
 311   0.0000       0.670589        18.2477 
 312   0.0000       0.671986        18.2857 
 313   0.0000       0.674244        18.3471 
 314   0.0000       0.680564        18.5191 
 315   0.0000       0.681851        18.5541 
 316   0.0000       0.684089        18.6150 
 317   0.0000       0.687297        18.7023 
 318   0.0000       0.689181        18.7536 
 319   0.0000       0.692517        18.8443 
 320   0.0000       0.695623        18.9289 
 321   0.0000       0.696187        18.9442 
 322   0.0000       0.701085        19.0775 
 323   0.0000       0.702910        19.1272 
 324   0.0000       0.704115        19.1599 
 325   0.0000       0.707323        19.2472 
 326   0.0000       0.707429        19.2501 
 327   0.0000       0.710390        19.3307 
 328   0.0000       0.712532        19.3890 
 329   0.0000       0.715891        19.4804 
 330   0.0000       0.718926        19.5630 
 331   0.0000       0.720020        19.5927 
 332   0.0000       0.721733        19.6393 
 333   0.0000       0.725202        19.7338 
 334   0.0000       0.725715        19.7477 
 335   0.0000       0.728178        19.8147 
 336   0.0000       0.729833        19.8598 
 337   0.0000       0.735122        20.0037 
 338   0.0000       0.738893        20.1063 
 339   0.0000       0.739831        20.1318 
 340   0.0000       0.744003        20.2453 
 341   0.0000       0.745047        20.2738 
 342   0.0000       0.746911        20.3245 
 343   0.0000       0.750346        20.4180 
 344   0.0000       0.752505        20.4767 
 345   0.0000       0.761462        20.7204 
 346   0.0000       0.764881        20.8135 
 347   0.0000       0.768954        20.9243 
 348   0.0000       0.768983        20.9251 
 349   0.0000       0.776822        21.1384 
 350   0.0000       0.782360        21.2891 
 351   0.0000       0.783784        21.3278 
 352   0.0000       0.793943        21.6043 
 353   0.0000       0.797728        21.7073 
 354   0.0000       0.804073        21.8799 
 355   0.0000       0.805489        21.9185 
 356   0.0000       0.808092        21.9893 
 357   0.0000       0.812794        22.1173 
 358   0.0000       0.821144        22.3445 
 359   0.0000       0.823402        22.4059 
 360   0.0000       0.828680        22.5495 
 361   0.0000       0.832298        22.6480 
 362   0.0000       0.837590        22.7920 
 363   0.0000       0.841536        22.8994 
 364   0.0000       0.848691        23.0940 
 365   0.0000       0.852022        23.1847 
 366   0.0000       0.853675        23.2297 
 367   0.0000       0.856607        23.3095 
 368   0.0000       0.863975        23.5100 
 369   0.0000       0.865681        23.5564 
 370   0.0000       0.870642        23.6914 
 371   0.0000       0.873219        23.7615 
 372   0.0000       0.874879        23.8067 
 373   0.0000       0.883337        24.0368 
 374   0.0000       0.884168        24.0594 
 375   0.0000       0.888147        24.1677 
 376   0.0000       0.889699        24.2099 
 377   0.0000       0.901100        24.5202 
 378   0.0000       0.902899        24.5691 
 379   0.0000       0.909763        24.7559 
 380   0.0000       0.915991        24.9254 
 381   0.0000       0.918247        24.9868 
 382   0.0000       0.923255        25.1231 
 383   0.0000       0.932039        25.3621 
 384   0.0000       0.937793        25.5187 
 385   0.0000       0.942207        25.6387 
 386   0.0000       0.945206        25.7204 
 387   0.0000       0.955879        26.0108 
 388   0.0000       0.961154        26.1543 
 389   0.0000       0.967715        26.3329 
 390   0.0000       0.970318        26.4037 
 391   0.0000       0.978725        26.6325 
 392   0.0000       0.988984        26.9116 
 393   0.0000       1.008432        27.4408 
 394   0.0000       1.019388        27.7390 
 395   0.0000       1.023767        27.8581 
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 1080   0.0000       4.156417       113.1019 
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 1125   0.0000       4.373441       119.0074 
 1126   0.0000       4.374918       119.0476 
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 1128   0.0000       4.390994       119.4850 
 1129   0.0000       4.393772       119.5606 
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 1134   0.0000       4.418538       120.2345 
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 1137   0.0000       4.440847       120.8416 
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 1150   0.0000       4.538013       123.4856 
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 1180   0.0000       4.714778       128.2956 
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 1186   0.0000       4.777510       130.0027 
 1187   0.0000       4.779861       130.0666 
 1188   0.0000       4.787994       130.2879 
 1189   0.0000       4.797108       130.5359 
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 1195   0.0000       4.839111       131.6789 
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 1198   0.0000       4.865250       132.3902 
 1199   0.0000       4.871354       132.5563 
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 1205   0.0000       4.935746       134.3085 
 1206   0.0000       4.996418       135.9595 
 1207   0.0000       5.002917       136.1363 
 1208   0.0000       5.022768       136.6765 
 1209   0.0000       5.036697       137.0555 
 1210   0.0000       5.045009       137.2817 
 1211   0.0000       5.047570       137.3514 
 1212   0.0000       5.054209       137.5320 
 1213   0.0000       5.057873       137.6317 
 1214   0.0000       5.079598       138.2229 
 1215   0.0000       5.090688       138.5247 
 1216   0.0000       5.096427       138.6808 
 1217   0.0000       5.108707       139.0150 
 1218   0.0000       5.136139       139.7614 
 1219   0.0000       5.148953       140.1101 
 1220   0.0000       5.163828       140.5149 
 1221   0.0000       5.171199       140.7155 
 1222   0.0000       5.186861       141.1417 
 1223   0.0000       5.198627       141.4618 
 1224   0.0000       5.206828       141.6850 
 1225   0.0000       5.212858       141.8491 
 1226   0.0000       5.220305       142.0517 
 1227   0.0000       5.225015       142.1799 
 1228   0.0000       5.227509       142.2477 
 1229   0.0000       5.233960       142.4233 
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 1232   0.0000       5.258716       143.0969 
 1233   0.0000       5.265480       143.2810 
 1234   0.0000       5.267043       143.3235 
 1235   0.0000       5.272654       143.4762 
 1236   0.0000       5.274988       143.5397 
 1237   0.0000       5.285704       143.8313 
 1238   0.0000       5.290288       143.9560 
 1239   0.0000       5.295845       144.1073 
 1240   0.0000       5.321044       144.7930 
 1241   0.0000       5.328035       144.9832 
 1242   0.0000       5.333977       145.1449 
 1243   0.0000       5.349175       145.5584 
 1244   0.0000       5.369842       146.1208 
 1245   0.0000       5.378002       146.3429 
 1246   0.0000       5.382057       146.4532 
 1247   0.0000       5.385785       146.5547 
 1248   0.0000       5.390388       146.6799 
 1249   0.0000       5.404427       147.0619 
 1250   0.0000       5.404830       147.0729 
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 1252   0.0000       5.412802       147.2898 
 1253   0.0000       5.418588       147.4473 
 1254   0.0000       5.432660       147.8302 
 1255   0.0000       5.440619       148.0468 
 1256   0.0000       5.442978       148.1110 
 1257   0.0000       5.455518       148.4522 
 1258   0.0000       5.462537       148.6432 
 1259   0.0000       5.501404       149.7008 
 1260   0.0000      23.245808       632.5506 
 1261   0.0000      23.294081       633.8642 
 1262   0.0000      23.313716       634.3985 
 1263   0.0000      23.319104       634.5451 
 1264   0.0000      23.344557       635.2377 
 1265   0.0000      23.411780       637.0669 
 1266   0.0000      23.527669       640.2204 
 1267   0.0000      23.531988       640.3380 
 1268   0.0000      23.553128       640.9132 
 1269   0.0000      23.578564       641.6053 
 1270   0.0000      23.586823       641.8301 
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 1272   0.0000      23.603905       642.2949 
 1273   0.0000      23.613015       642.5428 
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 1275   0.0000      23.633771       643.1076 
 1276   0.0000      23.640985       643.3039 
 1277   0.0000      23.645325       643.4220 
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 1279   0.0000      23.673473       644.1879 
 1280   0.0000      23.675399       644.2404 
 1281   0.0000      23.683450       644.4594 
 1282   0.0000      23.702508       644.9780 
 1283   0.0000      23.710672       645.2002 
 1284   0.0000      23.713254       645.2705 
 1285   0.0000      23.724295       645.5709 
 1286   0.0000      23.746144       646.1654 
 1287   0.0000      23.773443       646.9083 
 1288   0.0000      23.818753       648.1412 
 1289   0.0000      23.840105       648.7222 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.161897
   1 C :   -0.201130
   2 C :   -0.030443
   3 C :   -0.193923
   4 C :   -0.176338
   5 H :    0.083353
   6 H :    0.083846
   7 H :    0.081715
   8 H :    0.090866
   9 H :   -0.005678
  10 H :    0.091910
  11 H :    0.085084
  12 H :    0.083139
  13 H :    0.070338
  14 H :    0.091767
  15 C :   -0.169233
  16 C :   -0.191314
  17 C :   -0.128830
  18 C :   -0.206393
  19 C :   -0.123899
  20 H :    0.082714
  21 H :    0.093195
  22 H :    0.082186
  23 H :    0.071862
  24 H :    0.074030
  25 H :    0.078375
  26 H :    0.076739
  27 H :    0.103291
  28 H :    0.073156
  29 H :    0.084056
  30 C :   -0.173524
  31 C :   -0.172758
  32 C :   -0.128238
  33 C :   -0.214124
  34 C :   -0.165990
  35 H :    0.088211
  36 H :    0.065332
  37 H :    0.074100
  38 H :    0.080223
  39 H :    0.096798
  40 H :    0.088140
  41 H :    0.092030
  42 H :    0.092785
  43 H :    0.099966
  44 H :    0.081440
  45 C :   -0.187057
  46 C :   -0.084930
  47 C :   -0.192430
  48 C :   -0.147404
  49 C :   -0.172741
  50 H :    0.073272
  51 H :    0.094009
  52 H :    0.074028
  53 H :    0.053208
  54 H :    0.085749
  55 H :    0.075865
  56 H :    0.091433
  57 H :    0.070160
  58 H :    0.080887
  59 H :    0.087203
  60 C :   -0.170919
  61 C :   -0.160321
  62 C :   -0.140979
  63 C :   -0.158138
  64 C :   -0.150261
  65 H :    0.086650
  66 H :    0.077551
  67 H :    0.091737
  68 H :    0.074059
  69 H :    0.101821
  70 H :    0.048264
  71 H :    0.093191
  72 H :    0.058712
  73 H :    0.080957
  74 H :    0.068747
  75 C :   -0.103896
  76 C :   -0.201111
  77 C :   -0.125185
  78 C :   -0.171805
  79 C :   -0.180184
  80 H :    0.079054
  81 H :    0.060397
  82 H :    0.077624
  83 H :    0.097844
  84 H :    0.053464
  85 H :    0.096161
  86 H :    0.081250
  87 H :    0.079533
  88 H :    0.078341
  89 H :    0.079252
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.250978
   1 C :   -0.236276
   2 C :   -0.226068
   3 C :   -0.230462
   4 C :   -0.243554
   5 H :    0.127779
   6 H :    0.120656
   7 H :    0.126547
   8 H :    0.121823
   9 H :    0.105615
  10 H :    0.120961
  11 H :    0.116428
  12 H :    0.121870
  13 H :    0.116060
  14 H :    0.114516
  15 C :   -0.244819
  16 C :   -0.238034
  17 C :   -0.242114
  18 C :   -0.232760
  19 C :   -0.254273
  20 H :    0.126066
  21 H :    0.121057
  22 H :    0.111571
  23 H :    0.124643
  24 H :    0.117274
  25 H :    0.125730
  26 H :    0.121174
  27 H :    0.121700
  28 H :    0.127146
  29 H :    0.122218
  30 C :   -0.249856
  31 C :   -0.234256
  32 C :   -0.237251
  33 C :   -0.229033
  34 C :   -0.231582
  35 H :    0.125761
  36 H :    0.112863
  37 H :    0.120241
  38 H :    0.126829
  39 H :    0.117265
  40 H :    0.117488
  41 H :    0.117013
  42 H :    0.120883
  43 H :    0.110375
  44 H :    0.102385
  45 C :   -0.245995
  46 C :   -0.256524
  47 C :   -0.235078
  48 C :   -0.238542
  49 C :   -0.231663
  50 H :    0.121175
  51 H :    0.123891
  52 H :    0.121350
  53 H :    0.132539
  54 H :    0.111387
  55 H :    0.124505
  56 H :    0.115119
  57 H :    0.117669
  58 H :    0.118461
  59 H :    0.121928
  60 C :   -0.254803
  61 C :   -0.226852
  62 C :   -0.239862
  63 C :   -0.232108
  64 C :   -0.251986
  65 H :    0.123344
  66 H :    0.118471
  67 H :    0.120405
  68 H :    0.120004
  69 H :    0.127201
  70 H :    0.125718
  71 H :    0.110721
  72 H :    0.117676
  73 H :    0.121618
  74 H :    0.115005
  75 C :   -0.239308
  76 C :   -0.225925
  77 C :   -0.236449
  78 C :   -0.234326
  79 C :   -0.246049
  80 H :    0.120416
  81 H :    0.125976
  82 H :    0.118113
  83 H :    0.116267
  84 H :    0.118285
  85 H :    0.120740
  86 H :    0.110978
  87 H :    0.122418
  88 H :    0.107796
  89 H :    0.125670

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.787982  s :     2.787982
      pz      :     1.005142  p :     3.026011
      px      :     1.011579
      py      :     1.009289
      dz2     :     0.083427  d :     0.396369
      dxz     :     0.052429
      dyz     :     0.089712
      dx2y2   :     0.102108
      dxy     :     0.068692
      f0      :     0.004670  f :     0.040616
      f+1     :     0.004319
      f-1     :     0.006789
      f+2     :     0.007052
      f-2     :     0.004320
      f+3     :     0.008665
      f-3     :     0.004801
  1 C s       :     2.793591  s :     2.793591
      pz      :     1.014530  p :     3.021195
      px      :     1.008374
      py      :     0.998291
      dz2     :     0.066084  d :     0.383409
      dxz     :     0.090760
      dyz     :     0.065290
      dx2y2   :     0.060467
      dxy     :     0.100808
      f0      :     0.004161  f :     0.038082
      f+1     :     0.006460
      f-1     :     0.004693
      f+2     :     0.005479
      f-2     :     0.005519
      f+3     :     0.006534
      f-3     :     0.005236
  2 C s       :     2.774628  s :     2.774628
      pz      :     1.040401  p :     3.042426
      px      :     1.005519
      py      :     0.996505
      dz2     :     0.091165  d :     0.371078
      dxz     :     0.030491
      dyz     :     0.063832
      dx2y2   :     0.102169
      dxy     :     0.083421
      f0      :     0.005144  f :     0.037936
      f+1     :     0.002881
      f-1     :     0.004540
      f+2     :     0.005026
      f-2     :     0.007387
      f+3     :     0.006315
      f-3     :     0.006641
  3 C s       :     2.791281  s :     2.791281
      pz      :     1.009856  p :     3.024825
      px      :     1.010688
      py      :     1.004281
      dz2     :     0.054823  d :     0.376701
      dxz     :     0.080024
      dyz     :     0.091673
      dx2y2   :     0.055433
      dxy     :     0.094748
      f0      :     0.005127  f :     0.037655
      f+1     :     0.004389
      f-1     :     0.005889
      f+2     :     0.004331
      f-2     :     0.006120
      f+3     :     0.005164
      f-3     :     0.006635
  4 C s       :     2.784084  s :     2.784084
      pz      :     1.014187  p :     3.032302
      px      :     1.014100
      py      :     1.004015
      dz2     :     0.095435  d :     0.389013
      dxz     :     0.044797
      dyz     :     0.076538
      dx2y2   :     0.074370
      dxy     :     0.097872
      f0      :     0.004739  f :     0.038155
      f+1     :     0.004177
      f-1     :     0.005055
      f+2     :     0.007022
      f-2     :     0.004698
      f+3     :     0.004867
      f-3     :     0.007597
  5 H s       :     0.822490  s :     0.822490
      pz      :     0.026813  p :     0.049730
      px      :     0.009419
      py      :     0.013498
  6 H s       :     0.821467  s :     0.821467
      pz      :     0.014442  p :     0.057878
      px      :     0.030973
      py      :     0.012463
  7 H s       :     0.819713  s :     0.819713
      pz      :     0.023853  p :     0.053740
      px      :     0.017634
      py      :     0.012253
  8 H s       :     0.822554  s :     0.822554
      pz      :     0.012891  p :     0.055622
      px      :     0.018516
      py      :     0.024215
  9 H s       :     0.818426  s :     0.818426
      pz      :     0.038585  p :     0.075959
      px      :     0.017569
      py      :     0.019805
 10 H s       :     0.822715  s :     0.822715
      pz      :     0.013405  p :     0.056324
      px      :     0.031609
      py      :     0.011310
 11 H s       :     0.824457  s :     0.824457
      pz      :     0.021612  p :     0.059115
      px      :     0.018051
      py      :     0.019451
 12 H s       :     0.822088  s :     0.822088
      pz      :     0.016632  p :     0.056043
      px      :     0.021929
      py      :     0.017482
 13 H s       :     0.823324  s :     0.823324
      pz      :     0.014615  p :     0.060616
      px      :     0.028130
      py      :     0.017871
 14 H s       :     0.825445  s :     0.825445
      pz      :     0.032251  p :     0.060039
      px      :     0.013944
      py      :     0.013843
 15 C s       :     2.777926  s :     2.777926
      pz      :     1.020667  p :     3.027529
      px      :     0.988985
      py      :     1.017877
      dz2     :     0.094223  d :     0.398622
      dxz     :     0.107133
      dyz     :     0.057129
      dx2y2   :     0.074376
      dxy     :     0.065760
      f0      :     0.007409  f :     0.040742
      f+1     :     0.008206
      f-1     :     0.006233
      f+2     :     0.003773
      f-2     :     0.005529
      f+3     :     0.004417
      f-3     :     0.005175
 16 C s       :     2.784991  s :     2.784991
      pz      :     1.015535  p :     3.022388
      px      :     0.993004
      py      :     1.013849
      dz2     :     0.105334  d :     0.392256
      dxz     :     0.068679
      dyz     :     0.042929
      dx2y2   :     0.079626
      dxy     :     0.095688
      f0      :     0.004198  f :     0.038399
      f+1     :     0.005223
      f-1     :     0.005571
      f+2     :     0.007740
      f-2     :     0.004178
      f+3     :     0.006916
      f-3     :     0.004574
 17 C s       :     2.777414  s :     2.777414
      pz      :     1.005364  p :     3.033162
      px      :     1.006182
      py      :     1.021616
      dz2     :     0.066522  d :     0.391497
      dxz     :     0.093593
      dyz     :     0.095224
      dx2y2   :     0.070317
      dxy     :     0.065841
      f0      :     0.007946  f :     0.040040
      f+1     :     0.005059
      f-1     :     0.004382
      f+2     :     0.006649
      f-2     :     0.006636
      f+3     :     0.004092
      f-3     :     0.005277
 18 C s       :     2.790906  s :     2.790906
      pz      :     1.002624  p :     3.029844
      px      :     1.008286
      py      :     1.018934
      dz2     :     0.107601  d :     0.374443
      dxz     :     0.074543
      dyz     :     0.032265
      dx2y2   :     0.091625
      dxy     :     0.068410
      f0      :     0.004912  f :     0.037567
      f+1     :     0.005958
      f-1     :     0.003391
      f+2     :     0.004843
      f-2     :     0.007585
      f+3     :     0.006166
      f-3     :     0.004711
 19 C s       :     2.770346  s :     2.770346
      pz      :     1.017560  p :     3.022873
      px      :     0.992915
      py      :     1.012397
      dz2     :     0.094208  d :     0.418893
      dxz     :     0.068078
      dyz     :     0.109177
      dx2y2   :     0.067518
      dxy     :     0.079912
      f0      :     0.006849  f :     0.042161
      f+1     :     0.009017
      f-1     :     0.005430
      f+2     :     0.006644
      f-2     :     0.004080
      f+3     :     0.003811
      f-3     :     0.006329
 20 H s       :     0.817468  s :     0.817468
      pz      :     0.012136  p :     0.056466
      px      :     0.013075
      py      :     0.031254
 21 H s       :     0.822755  s :     0.822755
      pz      :     0.021911  p :     0.056188
      px      :     0.019039
      py      :     0.015238
 22 H s       :     0.825247  s :     0.825247
      pz      :     0.033343  p :     0.063181
      px      :     0.014075
      py      :     0.015764
 23 H s       :     0.824469  s :     0.824469
      pz      :     0.010510  p :     0.050888
      px      :     0.015615
      py      :     0.024762
 24 H s       :     0.820257  s :     0.820257
      pz      :     0.020962  p :     0.062469
      px      :     0.014604
      py      :     0.026903
 25 H s       :     0.816316  s :     0.816316
      pz      :     0.016438  p :     0.057954
      px      :     0.025728
      py      :     0.015788
 26 H s       :     0.818838  s :     0.818838
      pz      :     0.013994  p :     0.059988
      px      :     0.014428
      py      :     0.031565
 27 H s       :     0.824071  s :     0.824071
      pz      :     0.032159  p :     0.054229
      px      :     0.011151
      py      :     0.010919
 28 H s       :     0.816674  s :     0.816674
      pz      :     0.011906  p :     0.056181
      px      :     0.026537
      py      :     0.017738
 29 H s       :     0.818476  s :     0.818476
      pz      :     0.023316  p :     0.059306
      px      :     0.013158
      py      :     0.022832
 30 C s       :     2.768180  s :     2.768180
      pz      :     1.012786  p :     3.040124
      px      :     1.024143
      py      :     1.003195
      dz2     :     0.100880  d :     0.400285
      dxz     :     0.065319
      dyz     :     0.100994
      dx2y2   :     0.070077
      dxy     :     0.063015
      f0      :     0.005827  f :     0.041267
      f+1     :     0.008028
      f-1     :     0.008263
      f+2     :     0.005906
      f-2     :     0.006879
      f+3     :     0.004262
      f-3     :     0.002102
 31 C s       :     2.790245  s :     2.790245
      pz      :     0.998700  p :     3.015854
      px      :     1.012735
      py      :     1.004419
      dz2     :     0.054244  d :     0.389882
      dxz     :     0.097053
      dyz     :     0.093793
      dx2y2   :     0.070056
      dxy     :     0.074737
      f0      :     0.005925  f :     0.038274
      f+1     :     0.002727
      f-1     :     0.008506
      f+2     :     0.004931
      f-2     :     0.005105
      f+3     :     0.003134
      f-3     :     0.007946
 32 C s       :     2.780114  s :     2.780114
      pz      :     1.006633  p :     3.037638
      px      :     1.030425
      py      :     1.000580
      dz2     :     0.100129  d :     0.381019
      dxz     :     0.063517
      dyz     :     0.086584
      dx2y2   :     0.079870
      dxy     :     0.050920
      f0      :     0.005501  f :     0.038480
      f+1     :     0.007481
      f-1     :     0.009004
      f+2     :     0.004830
      f-2     :     0.004717
      f+3     :     0.005128
      f-3     :     0.001819
 33 C s       :     2.796018  s :     2.796018
      pz      :     1.013422  p :     3.027073
      px      :     1.019443
      py      :     0.994209
      dz2     :     0.076695  d :     0.369806
      dxz     :     0.091769
      dyz     :     0.079405
      dx2y2   :     0.053591
      dxy     :     0.068345
      f0      :     0.008008  f :     0.036136
      f+1     :     0.004134
      f-1     :     0.006964
      f+2     :     0.004769
      f-2     :     0.004084
      f+3     :     0.003576
      f-3     :     0.004601
 34 C s       :     2.762074  s :     2.762074
      pz      :     1.011455  p :     3.054989
      px      :     1.044933
      py      :     0.998602
      dz2     :     0.073238  d :     0.376725
      dxz     :     0.098234
      dyz     :     0.083759
      dx2y2   :     0.054436
      dxy     :     0.067059
      f0      :     0.008801  f :     0.037793
      f+1     :     0.003697
      f-1     :     0.006154
      f+2     :     0.004858
      f-2     :     0.006002
      f+3     :     0.003670
      f-3     :     0.004612
 35 H s       :     0.819776  s :     0.819776
      pz      :     0.013227  p :     0.054462
      px      :     0.016498
      py      :     0.024738
 36 H s       :     0.823300  s :     0.823300
      pz      :     0.014114  p :     0.063837
      px      :     0.034718
      py      :     0.015005
 37 H s       :     0.823483  s :     0.823483
      pz      :     0.019543  p :     0.056275
      px      :     0.023311
      py      :     0.013421
 38 H s       :     0.822290  s :     0.822290
      pz      :     0.016641  p :     0.050880
      px      :     0.021332
      py      :     0.012908
 39 H s       :     0.823639  s :     0.823639
      pz      :     0.012666  p :     0.059095
      px      :     0.016763
      py      :     0.029667
 40 H s       :     0.821308  s :     0.821308
      pz      :     0.013971  p :     0.061204
      px      :     0.034155
      py      :     0.013079
 41 H s       :     0.821161  s :     0.821161
      pz      :     0.015738  p :     0.061825
      px      :     0.023256
      py      :     0.022831
 42 H s       :     0.828561  s :     0.828561
      pz      :     0.017182  p :     0.050556
      px      :     0.023714
      py      :     0.009661
 43 H s       :     0.824674  s :     0.824674
      pz      :     0.021738  p :     0.064951
      px      :     0.028693
      py      :     0.014520
 44 H s       :     0.822287  s :     0.822287
      pz      :     0.021857  p :     0.075328
      px      :     0.028580
      py      :     0.024890
 45 C s       :     2.773677  s :     2.773677
      pz      :     1.014431  p :     3.031234
      px      :     1.014784
      py      :     1.002019
      dz2     :     0.086919  d :     0.400025
      dxz     :     0.085359
      dyz     :     0.088663
      dx2y2   :     0.038949
      dxy     :     0.100135
      f0      :     0.007882  f :     0.041058
      f+1     :     0.004434
      f-1     :     0.009444
      f+2     :     0.005799
      f-2     :     0.004014
      f+3     :     0.004069
      f-3     :     0.005415
 46 C s       :     2.775885  s :     2.775885
      pz      :     1.010483  p :     3.027712
      px      :     1.007903
      py      :     1.009326
      dz2     :     0.091765  d :     0.409232
      dxz     :     0.060057
      dyz     :     0.112437
      dx2y2   :     0.090076
      dxy     :     0.054898
      f0      :     0.007143  f :     0.043695
      f+1     :     0.007673
      f-1     :     0.006196
      f+2     :     0.003830
      f-2     :     0.008923
      f+3     :     0.004698
      f-3     :     0.005233
 47 C s       :     2.778823  s :     2.778823
      pz      :     0.999573  p :     3.018873
      px      :     1.011219
      py      :     1.008080
      dz2     :     0.056969  d :     0.396900
      dxz     :     0.097917
      dyz     :     0.096804
      dx2y2   :     0.063838
      dxy     :     0.081372
      f0      :     0.008053  f :     0.040482
      f+1     :     0.003783
      f-1     :     0.006359
      f+2     :     0.005135
      f-2     :     0.005816
      f+3     :     0.003384
      f-3     :     0.007951
 48 C s       :     2.771760  s :     2.771760
      pz      :     1.006165  p :     3.036627
      px      :     1.025509
      py      :     1.004953
      dz2     :     0.102875  d :     0.389831
      dxz     :     0.062310
      dyz     :     0.090602
      dx2y2   :     0.080182
      dxy     :     0.053862
      f0      :     0.007078  f :     0.040323
      f+1     :     0.006034
      f-1     :     0.007166
      f+2     :     0.006106
      f-2     :     0.006689
      f+3     :     0.005468
      f-3     :     0.001781
 49 C s       :     2.783246  s :     2.783246
      pz      :     1.007930  p :     3.023661
      px      :     1.012262
      py      :     1.003469
      dz2     :     0.066977  d :     0.385699
      dxz     :     0.076042
      dyz     :     0.096402
      dx2y2   :     0.077192
      dxy     :     0.069086
      f0      :     0.005700  f :     0.039057
      f+1     :     0.003755
      f-1     :     0.007696
      f+2     :     0.004376
      f-2     :     0.007776
      f+3     :     0.003911
      f-3     :     0.005843
 50 H s       :     0.814411  s :     0.814411
      pz      :     0.015496  p :     0.064415
      px      :     0.025011
      py      :     0.023907
 51 H s       :     0.821736  s :     0.821736
      pz      :     0.017087  p :     0.054373
      px      :     0.022676
      py      :     0.014610
 52 H s       :     0.822212  s :     0.822212
      pz      :     0.010922  p :     0.056438
      px      :     0.032454
      py      :     0.013061
 53 H s       :     0.810759  s :     0.810759
      pz      :     0.020514  p :     0.056702
      px      :     0.014442
      py      :     0.021746
 54 H s       :     0.824146  s :     0.824146
      pz      :     0.020079  p :     0.064467
      px      :     0.022631
      py      :     0.021757
 55 H s       :     0.821040  s :     0.821040
      pz      :     0.017316  p :     0.054455
      px      :     0.023259
      py      :     0.013880
 56 H s       :     0.824257  s :     0.824257
      pz      :     0.012839  p :     0.060624
      px      :     0.016907
      py      :     0.030878
 57 H s       :     0.817461  s :     0.817461
      pz      :     0.016058  p :     0.064870
      px      :     0.034151
      py      :     0.014661
 58 H s       :     0.821805  s :     0.821805
      pz      :     0.024738  p :     0.059734
      px      :     0.018052
      py      :     0.016944
 59 H s       :     0.822458  s :     0.822458
      pz      :     0.013783  p :     0.055614
      px      :     0.030062
      py      :     0.011769
 60 C s       :     2.761786  s :     2.761786
      pz      :     1.027937  p :     3.028726
      px      :     0.981333
      py      :     1.019456
      dz2     :     0.106773  d :     0.419651
      dxz     :     0.062577
      dyz     :     0.057528
      dx2y2   :     0.076208
      dxy     :     0.116564
      f0      :     0.004139  f :     0.044640
      f+1     :     0.005094
      f-1     :     0.007985
      f+2     :     0.007823
      f-2     :     0.005622
      f+3     :     0.007752
      f-3     :     0.006224
 61 C s       :     2.780263  s :     2.780263
      pz      :     1.019988  p :     3.025885
      px      :     0.998027
      py      :     1.007870
      dz2     :     0.078527  d :     0.382191
      dxz     :     0.084997
      dyz     :     0.049933
      dx2y2   :     0.105424
      dxy     :     0.063309
      f0      :     0.004631  f :     0.038513
      f+1     :     0.006464
      f-1     :     0.003248
      f+2     :     0.007189
      f-2     :     0.004487
      f+3     :     0.004739
      f-3     :     0.007756
 62 C s       :     2.785449  s :     2.785449
      pz      :     1.011912  p :     3.028666
      px      :     1.004343
      py      :     1.012411
      dz2     :     0.075619  d :     0.385656
      dxz     :     0.052508
      dyz     :     0.086489
      dx2y2   :     0.072191
      dxy     :     0.098849
      f0      :     0.003813  f :     0.040090
      f+1     :     0.004310
      f-1     :     0.007225
      f+2     :     0.004170
      f-2     :     0.006210
      f+3     :     0.005607
      f-3     :     0.008756
 63 C s       :     2.768869  s :     2.768869
      pz      :     1.020898  p :     3.030012
      px      :     0.996556
      py      :     1.012559
      dz2     :     0.085586  d :     0.393393
      dxz     :     0.061199
      dyz     :     0.049552
      dx2y2   :     0.103609
      dxy     :     0.093447
      f0      :     0.006583  f :     0.039833
      f+1     :     0.003874
      f-1     :     0.001773
      f+2     :     0.005164
      f-2     :     0.007514
      f+3     :     0.008253
      f-3     :     0.006672
 64 C s       :     2.756789  s :     2.756789
      pz      :     1.024609  p :     3.028004
      px      :     0.988808
      py      :     1.014587
      dz2     :     0.064397  d :     0.422189
      dxz     :     0.096617
      dyz     :     0.080032
      dx2y2   :     0.074608
      dxy     :     0.106534
      f0      :     0.005668  f :     0.045004
      f+1     :     0.004992
      f-1     :     0.007145
      f+2     :     0.004836
      f-2     :     0.007320
      f+3     :     0.008587
      f-3     :     0.006455
 65 H s       :     0.821479  s :     0.821479
      pz      :     0.012709  p :     0.055177
      px      :     0.022028
      py      :     0.020440
 66 H s       :     0.817201  s :     0.817201
      pz      :     0.031312  p :     0.064328
      px      :     0.014852
      py      :     0.018164
 67 H s       :     0.819018  s :     0.819018
      pz      :     0.031716  p :     0.060577
      px      :     0.016044
      py      :     0.012817
 68 H s       :     0.822596  s :     0.822596
      pz      :     0.014769  p :     0.057400
      px      :     0.012182
      py      :     0.030449
 69 H s       :     0.819556  s :     0.819556
      pz      :     0.011052  p :     0.053242
      px      :     0.025568
      py      :     0.016622
 70 H s       :     0.817904  s :     0.817904
      pz      :     0.028352  p :     0.056378
      px      :     0.011722
      py      :     0.016304
 71 H s       :     0.824584  s :     0.824584
      pz      :     0.017715  p :     0.064695
      px      :     0.015219
      py      :     0.031761
 72 H s       :     0.820704  s :     0.820704
      pz      :     0.033632  p :     0.061620
      px      :     0.014463
      py      :     0.013525
 73 H s       :     0.820674  s :     0.820674
      pz      :     0.017342  p :     0.057708
      px      :     0.017152
      py      :     0.023214
 74 H s       :     0.820998  s :     0.820998
      pz      :     0.024215  p :     0.063997
      px      :     0.021234
      py      :     0.018548
 75 C s       :     2.764859  s :     2.764859
      pz      :     1.002414  p :     3.029003
      px      :     1.007748
      py      :     1.018840
      dz2     :     0.102826  d :     0.403337
      dxz     :     0.062728
      dyz     :     0.093248
      dx2y2   :     0.095558
      dxy     :     0.048977
      f0      :     0.006487  f :     0.042110
      f+1     :     0.007415
      f-1     :     0.007440
      f+2     :     0.004299
      f-2     :     0.007694
      f+3     :     0.006357
      f-3     :     0.002419
 76 C s       :     2.781194  s :     2.781194
      pz      :     0.998037  p :     3.024667
      px      :     1.026411
      py      :     1.000219
      dz2     :     0.077323  d :     0.381090
      dxz     :     0.091444
      dyz     :     0.075578
      dx2y2   :     0.060452
      dxy     :     0.076293
      f0      :     0.006778  f :     0.038975
      f+1     :     0.004170
      f-1     :     0.007125
      f+2     :     0.008080
      f-2     :     0.003446
      f+3     :     0.004365
      f-3     :     0.005010
 77 C s       :     2.776067  s :     2.776067
      pz      :     1.006557  p :     3.031439
      px      :     1.018743
      py      :     1.006139
      dz2     :     0.069802  d :     0.388776
      dxz     :     0.081081
      dyz     :     0.096039
      dx2y2   :     0.077956
      dxy     :     0.063899
      f0      :     0.007724  f :     0.040167
      f+1     :     0.004487
      f-1     :     0.005899
      f+2     :     0.003646
      f-2     :     0.008585
      f+3     :     0.005024
      f-3     :     0.004802
 78 C s       :     2.775552  s :     2.775552
      pz      :     1.003588  p :     3.026880
      px      :     1.020755
      py      :     1.002536
      dz2     :     0.097786  d :     0.392278
      dxz     :     0.074085
      dyz     :     0.088397
      dx2y2   :     0.049958
      dxy     :     0.082051
      f0      :     0.006811  f :     0.039616
      f+1     :     0.005278
      f-1     :     0.007623
      f+2     :     0.008149
      f-2     :     0.004885
      f+3     :     0.004316
      f-3     :     0.002555
 79 C s       :     2.759933  s :     2.759933
      pz      :     0.989598  p :     3.030846
      px      :     1.025507
      py      :     1.015740
      dz2     :     0.057428  d :     0.412677
      dxz     :     0.111067
      dyz     :     0.104808
      dx2y2   :     0.066667
      dxy     :     0.072707
      f0      :     0.005180  f :     0.042593
      f+1     :     0.004141
      f-1     :     0.010582
      f+2     :     0.006003
      f-2     :     0.006007
      f+3     :     0.003326
      f-3     :     0.007354
 80 H s       :     0.815876  s :     0.815876
      pz      :     0.017242  p :     0.063708
      px      :     0.017912
      py      :     0.028554
 81 H s       :     0.817498  s :     0.817498
      pz      :     0.011737  p :     0.056527
      px      :     0.033116
      py      :     0.011673
 82 H s       :     0.817898  s :     0.817898
      pz      :     0.023230  p :     0.063989
      px      :     0.025434
      py      :     0.015325
 83 H s       :     0.826024  s :     0.826024
      pz      :     0.013344  p :     0.057709
      px      :     0.019898
      py      :     0.024467
 84 H s       :     0.816728  s :     0.816728
      pz      :     0.022995  p :     0.064988
      px      :     0.022955
      py      :     0.019038
 85 H s       :     0.823662  s :     0.823662
      pz      :     0.014128  p :     0.055598
      px      :     0.030518
      py      :     0.010952
 86 H s       :     0.828394  s :     0.828394
      pz      :     0.012214  p :     0.060628
      px      :     0.020900
      py      :     0.027515
 87 H s       :     0.819390  s :     0.819390
      pz      :     0.015354  p :     0.058192
      px      :     0.028986
      py      :     0.013853
 88 H s       :     0.822495  s :     0.822495
      pz      :     0.024382  p :     0.069709
      px      :     0.026201
      py      :     0.019127
 89 H s       :     0.820869  s :     0.820869
      pz      :     0.019486  p :     0.053462
      px      :     0.021893
      py      :     0.012082


                      *****************************
                      * 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      6.1619     6.0000    -0.1619     3.8818     3.8818    -0.0000
  1 C      6.2011     6.0000    -0.2011     3.9226     3.9226    -0.0000
  2 C      6.0304     6.0000    -0.0304     3.8458     3.8458    -0.0000
  3 C      6.1939     6.0000    -0.1939     3.8979     3.8979     0.0000
  4 C      6.1763     6.0000    -0.1763     3.8731     3.8731    -0.0000
  5 H      0.9166     1.0000     0.0834     0.9758     0.9758     0.0000
  6 H      0.9162     1.0000     0.0838     0.9744     0.9744     0.0000
  7 H      0.9183     1.0000     0.0817     0.9710     0.9710     0.0000
  8 H      0.9091     1.0000     0.0909     0.9784     0.9784     0.0000
  9 H      1.0057     1.0000    -0.0057     1.0431     1.0431     0.0000
 10 H      0.9081     1.0000     0.0919     0.9757     0.9757     0.0000
 11 H      0.9149     1.0000     0.0851     0.9727     0.9727    -0.0000
 12 H      0.9169     1.0000     0.0831     0.9800     0.9800    -0.0000
 13 H      0.9297     1.0000     0.0703     0.9754     0.9754    -0.0000
 14 H      0.9082     1.0000     0.0918     0.9736     0.9736    -0.0000
 15 C      6.1692     6.0000    -0.1692     3.9132     3.9132    -0.0000
 16 C      6.1913     6.0000    -0.1913     3.9095     3.9095    -0.0000
 17 C      6.1288     6.0000    -0.1288     3.8305     3.8305     0.0000
 18 C      6.2064     6.0000    -0.2064     3.9247     3.9247    -0.0000
 19 C      6.1239     6.0000    -0.1239     3.8921     3.8921    -0.0000
 20 H      0.9173     1.0000     0.0827     0.9771     0.9771     0.0000
 21 H      0.9068     1.0000     0.0932     0.9706     0.9706     0.0000
 22 H      0.9178     1.0000     0.0822     0.9811     0.9811    -0.0000
 23 H      0.9281     1.0000     0.0719     0.9776     0.9776    -0.0000
 24 H      0.9260     1.0000     0.0740     0.9804     0.9804     0.0000
 25 H      0.9216     1.0000     0.0784     0.9846     0.9846     0.0000
 26 H      0.9233     1.0000     0.0767     0.9743     0.9743    -0.0000
 27 H      0.8967     1.0000     0.1033     0.9728     0.9728     0.0000
 28 H      0.9268     1.0000     0.0732     0.9764     0.9764     0.0000
 29 H      0.9159     1.0000     0.0841     0.9742     0.9742    -0.0000
 30 C      6.1735     6.0000    -0.1735     3.8673     3.8673     0.0000
 31 C      6.1728     6.0000    -0.1728     3.9436     3.9436     0.0000
 32 C      6.1282     6.0000    -0.1282     3.9089     3.9089    -0.0000
 33 C      6.2141     6.0000    -0.2141     3.8835     3.8835     0.0000
 34 C      6.1660     6.0000    -0.1660     3.8617     3.8617    -0.0000
 35 H      0.9118     1.0000     0.0882     0.9686     0.9686     0.0000
 36 H      0.9347     1.0000     0.0653     0.9801     0.9801    -0.0000
 37 H      0.9259     1.0000     0.0741     0.9787     0.9787     0.0000
 38 H      0.9198     1.0000     0.0802     0.9720     0.9720     0.0000
 39 H      0.9032     1.0000     0.0968     0.9727     0.9727    -0.0000
 40 H      0.9119     1.0000     0.0881     0.9766     0.9766    -0.0000
 41 H      0.9080     1.0000     0.0920     0.9719     0.9719     0.0000
 42 H      0.9072     1.0000     0.0928     0.9677     0.9677     0.0000
 43 H      0.9000     1.0000     0.1000     0.9679     0.9679    -0.0000
 44 H      0.9186     1.0000     0.0814     0.9875     0.9875    -0.0000
 45 C      6.1871     6.0000    -0.1871     3.9220     3.9220     0.0000
 46 C      6.0849     6.0000    -0.0849     3.8565     3.8565     0.0000
 47 C      6.1924     6.0000    -0.1924     3.9257     3.9257    -0.0000
 48 C      6.1474     6.0000    -0.1474     3.8849     3.8849     0.0000
 49 C      6.1727     6.0000    -0.1727     3.9020     3.9020    -0.0000
 50 H      0.9267     1.0000     0.0733     0.9780     0.9780     0.0000
 51 H      0.9060     1.0000     0.0940     0.9763     0.9763     0.0000
 52 H      0.9260     1.0000     0.0740     0.9798     0.9798     0.0000
 53 H      0.9468     1.0000     0.0532     0.9906     0.9906     0.0000
 54 H      0.9143     1.0000     0.0857     0.9809     0.9809    -0.0000
 55 H      0.9241     1.0000     0.0759     0.9740     0.9740    -0.0000
 56 H      0.9086     1.0000     0.0914     0.9750     0.9750     0.0000
 57 H      0.9298     1.0000     0.0702     0.9814     0.9814     0.0000
 58 H      0.9191     1.0000     0.0809     0.9805     0.9805    -0.0000
 59 H      0.9128     1.0000     0.0872     0.9732     0.9732    -0.0000
 60 C      6.1709     6.0000    -0.1709     3.8726     3.8726    -0.0000
 61 C      6.1603     6.0000    -0.1603     3.9286     3.9286    -0.0000
 62 C      6.1410     6.0000    -0.1410     3.8978     3.8978     0.0000
 63 C      6.1581     6.0000    -0.1581     3.9259     3.9259    -0.0000
 64 C      6.1503     6.0000    -0.1503     3.8718     3.8718    -0.0000
 65 H      0.9134     1.0000     0.0866     0.9773     0.9773    -0.0000
 66 H      0.9224     1.0000     0.0776     0.9737     0.9737    -0.0000
 67 H      0.9083     1.0000     0.0917     0.9777     0.9777    -0.0000
 68 H      0.9259     1.0000     0.0741     0.9782     0.9782     0.0000
 69 H      0.8982     1.0000     0.1018     0.9752     0.9752    -0.0000
 70 H      0.9517     1.0000     0.0483     0.9893     0.9893     0.0000
 71 H      0.9068     1.0000     0.0932     0.9744     0.9744     0.0000
 72 H      0.9413     1.0000     0.0587     0.9772     0.9772    -0.0000
 73 H      0.9190     1.0000     0.0810     0.9751     0.9751     0.0000
 74 H      0.9313     1.0000     0.0687     0.9712     0.9712    -0.0000
 75 C      6.1039     6.0000    -0.1039     3.9062     3.9062     0.0000
 76 C      6.2011     6.0000    -0.2011     3.9123     3.9123    -0.0000
 77 C      6.1252     6.0000    -0.1252     3.8725     3.8725    -0.0000
 78 C      6.1718     6.0000    -0.1718     3.8881     3.8881     0.0000
 79 C      6.1802     6.0000    -0.1802     3.8821     3.8821     0.0000
 80 H      0.9209     1.0000     0.0791     0.9829     0.9829    -0.0000
 81 H      0.9396     1.0000     0.0604     0.9874     0.9874    -0.0000
 82 H      0.9224     1.0000     0.0776     0.9707     0.9707    -0.0000
 83 H      0.9022     1.0000     0.0978     0.9721     0.9721    -0.0000
 84 H      0.9465     1.0000     0.0535     0.9973     0.9973    -0.0000
 85 H      0.9038     1.0000     0.0962     0.9760     0.9760    -0.0000
 86 H      0.9187     1.0000     0.0813     0.9724     0.9724     0.0000
 87 H      0.9205     1.0000     0.0795     0.9772     0.9772     0.0000
 88 H      0.9217     1.0000     0.0783     0.9911     0.9911    -0.0000
 89 H      0.9207     1.0000     0.0793     0.9690     0.9690     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9717 B(  0-C ,  4-C ) :   0.9667 B(  0-C ,  5-H ) :   0.9835 
B(  0-C ,  6-H ) :   0.9933 B(  1-C ,  2-C ) :   0.9626 B(  1-C ,  7-H ) :   0.9991 
B(  1-C ,  8-H ) :   0.9842 B(  2-C ,  3-C ) :   0.9592 B(  2-C ,  9-H ) :   1.0087 
B(  2-C , 10-H ) :   0.9747 B(  3-C ,  4-C ) :   0.9623 B(  3-C , 11-H ) :   0.9940 
B(  3-C , 12-H ) :   0.9851 B(  4-C , 13-H ) :   1.0012 B(  4-C , 14-H ) :   0.9869 
B( 15-C , 16-C ) :   0.9753 B( 15-C , 19-C ) :   0.9795 B( 15-C , 20-H ) :   0.9938 
B( 15-C , 21-H ) :   0.9882 B( 16-C , 17-C ) :   0.9575 B( 16-C , 22-H ) :   1.0016 
B( 16-C , 23-H ) :   0.9972 B( 17-C , 18-C ) :   0.9576 B( 17-C , 24-H ) :   0.9905 
B( 17-C , 25-H ) :   0.9886 B( 18-C , 19-C ) :   0.9851 B( 18-C , 26-H ) :   0.9990 
B( 18-C , 27-H ) :   0.9836 B( 19-C , 28-H ) :   0.9907 B( 19-C , 29-H ) :   0.9895 
B( 30-C , 31-C ) :   0.9894 B( 30-C , 34-C ) :   0.9376 B( 30-C , 35-H ) :   0.9927 
B( 30-C , 36-H ) :   0.9896 B( 31-C , 32-C ) :   0.9913 B( 31-C , 37-H ) :   0.9919 
B( 31-C , 38-H ) :   0.9945 B( 32-C , 33-C ) :   0.9668 B( 32-C , 39-H ) :   0.9955 
B( 32-C , 40-H ) :   0.9895 B( 33-C , 34-C ) :   0.9622 B( 33-C , 41-H ) :   0.9980 
B( 33-C , 42-H ) :   0.9862 B( 34-C , 43-H ) :   0.9979 B( 34-C , 44-H ) :   1.0030 
B( 45-C , 46-C ) :   0.9754 B( 45-C , 49-C ) :   0.9709 B( 45-C , 50-H ) :   1.0019 
B( 45-C , 51-H ) :   0.9798 B( 46-C , 47-C ) :   0.9680 B( 46-C , 52-H ) :   0.9761 
B( 46-C , 53-H ) :   0.9920 B( 47-C , 48-C ) :   0.9720 B( 47-C , 54-H ) :   0.9893 
B( 47-C , 55-H ) :   1.0023 B( 48-C , 49-C ) :   0.9698 B( 48-C , 56-H ) :   0.9824 
B( 48-C , 57-H ) :   1.0008 B( 49-C , 58-H ) :   0.9927 B( 49-C , 59-H ) :   0.9912 
B( 60-C , 61-C ) :   0.9679 B( 60-C , 64-C ) :   0.9487 B( 60-C , 65-H ) :   0.9939 
B( 60-C , 66-H ) :   1.0021 B( 61-C , 62-C ) :   0.9849 B( 61-C , 67-H ) :   0.9859 
B( 61-C , 68-H ) :   0.9927 B( 62-C , 63-C ) :   0.9751 B( 62-C , 69-H ) :   0.9789 
B( 62-C , 70-H ) :   0.9995 B( 63-C , 64-C ) :   0.9740 B( 63-C , 71-H ) :   0.9875 
B( 63-C , 72-H ) :   0.9983 B( 64-C , 73-H ) :   0.9890 B( 64-C , 74-H ) :   0.9985 
B( 75-C , 76-C ) :   0.9824 B( 75-C , 79-C ) :   0.9692 B( 75-C , 80-H ) :   0.9917 
B( 75-C , 81-H ) :   0.9908 B( 76-C , 77-C ) :   0.9521 B( 76-C , 82-H ) :   1.0034 
B( 76-C , 83-H ) :   0.9830 B( 77-C , 78-C ) :   0.9674 B( 77-C , 84-H ) :   1.0105 
B( 77-C , 85-H ) :   0.9801 B( 78-C , 79-C ) :   0.9511 B( 78-C , 86-H ) :   0.9952 
B( 78-C , 87-H ) :   0.9926 B( 79-C , 88-H ) :   0.9981 B( 79-C , 89-H ) :   0.9940 


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

Total SCF time: 0 days 0 hours 4 min 12 sec 

Total time                  ....     252.059 sec
Sum of individual times     ....     247.955 sec  ( 98.4%)

Fock matrix formation       ....     233.230 sec  ( 92.5%)
  Split-RI-J                ....      21.902 sec  (  9.4% of F)
  Chain of spheres X        ....     210.406 sec  ( 90.2% of F)
Diagonalization             ....       2.086 sec  (  0.8%)
Density matrix formation    ....       0.354 sec  (  0.1%)
Population analysis         ....       0.577 sec  (  0.2%)
Initial guess               ....       2.100 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.688 sec  (  0.7%)
SOSCF solution              ....       1.894 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 305.9 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.130 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.850 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 (    1.818 sec)
  Aux angular momentum 1               ... done (    2.774 sec)
  Aux angular momentum 2               ... done (    2.931 sec)
  Aux angular momentum 3               ... done (    1.977 sec)
  Aux angular momentum 4               ... done (    0.780 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.774 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     1.138 sec

IA-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.313 sec

  Phase 2 completed in     8.117 sec
RI-Integral transformation completed in    18.899 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 =  1255.139 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.069319210 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                  ...    24040
Total number of batches                      ...      416
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4098.8 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6413e-01 (   9.6 sec)
     CP-SCF ITERATION   1:   3.4981e-02 (   9.7 sec)
     CP-SCF ITERATION   2:   7.8538e-03 (   9.9 sec)
     CP-SCF ITERATION   3:   1.5787e-03 (   9.9 sec)
     CP-SCF ITERATION   4:   4.7500e-04 (  10.0 sec)
     CP-SCF ITERATION   5:   8.5585e-05 (   9.9 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                  ...   401464
Total number of batches                      ...     6314
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4461
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 :   -0.169443
   1 C :   -0.208772
   2 C :   -0.037616
   3 C :   -0.200822
   4 C :   -0.183929
   5 H :    0.087027
   6 H :    0.087780
   7 H :    0.085558
   8 H :    0.094640
   9 H :   -0.002723
  10 H :    0.095742
  11 H :    0.088541
  12 H :    0.086960
  13 H :    0.074111
  14 H :    0.095448
  15 C :   -0.176757
  16 C :   -0.199036
  17 C :   -0.135482
  18 C :   -0.214138
  19 C :   -0.131620
  20 H :    0.086498
  21 H :    0.096895
  22 H :    0.085997
  23 H :    0.075516
  24 H :    0.078034
  25 H :    0.082037
  26 H :    0.080535
  27 H :    0.106916
  28 H :    0.077057
  29 H :    0.087865
  30 C :   -0.180181
  31 C :   -0.180109
  32 C :   -0.137261
  33 C :   -0.221517
  34 C :   -0.174655
  35 H :    0.091668
  36 H :    0.069184
  37 H :    0.077982
  38 H :    0.084135
  39 H :    0.100739
  40 H :    0.092150
  41 H :    0.095929
  42 H :    0.096613
  43 H :    0.104165
  44 H :    0.085373
  45 C :   -0.193723
  46 C :   -0.093845
  47 C :   -0.200322
  48 C :   -0.154866
  49 C :   -0.180764
  50 H :    0.077135
  51 H :    0.097868
  52 H :    0.077944
  53 H :    0.057628
  54 H :    0.089608
  55 H :    0.079897
  56 H :    0.095165
  57 H :    0.073993
  58 H :    0.084557
  59 H :    0.091122
  60 C :   -0.178977
  61 C :   -0.168153
  62 C :   -0.147783
  63 C :   -0.166672
  64 C :   -0.157963
  65 H :    0.090522
  66 H :    0.081623
  67 H :    0.095713
  68 H :    0.077839
  69 H :    0.105731
  70 H :    0.051364
  71 H :    0.097161
  72 H :    0.062641
  73 H :    0.085139
  74 H :    0.072487
  75 C :   -0.111094
  76 C :   -0.209096
  77 C :   -0.132182
  78 C :   -0.179829
  79 C :   -0.187972
  80 H :    0.083115
  81 H :    0.064116
  82 H :    0.081497
  83 H :    0.101602
  84 H :    0.056859
  85 H :    0.099865
  86 H :    0.085072
  87 H :    0.083667
  88 H :    0.081946
  89 H :    0.083330
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.254371
   1 C :   -0.240034
   2 C :   -0.229184
   3 C :   -0.234303
   4 C :   -0.247044
   5 H :    0.129564
   6 H :    0.122419
   7 H :    0.128218
   8 H :    0.123698
   9 H :    0.107304
  10 H :    0.122806
  11 H :    0.118151
  12 H :    0.123718
  13 H :    0.117693
  14 H :    0.116326
  15 C :   -0.248281
  16 C :   -0.241760
  17 C :   -0.245215
  18 C :   -0.236697
  19 C :   -0.257209
  20 H :    0.127780
  21 H :    0.122843
  22 H :    0.113343
  23 H :    0.126351
  24 H :    0.119027
  25 H :    0.127456
  26 H :    0.122836
  27 H :    0.123619
  28 H :    0.128807
  29 H :    0.123921
  30 C :   -0.252970
  31 C :   -0.238029
  32 C :   -0.240472
  33 C :   -0.233303
  34 C :   -0.234851
  35 H :    0.127363
  36 H :    0.114519
  37 H :    0.122054
  38 H :    0.128608
  39 H :    0.119065
  40 H :    0.119258
  41 H :    0.118780
  42 H :    0.122775
  43 H :    0.112154
  44 H :    0.103981
  45 C :   -0.249191
  46 C :   -0.259774
  47 C :   -0.238670
  48 C :   -0.241773
  49 C :   -0.235413
  50 H :    0.122755
  51 H :    0.125684
  52 H :    0.123073
  53 H :    0.134104
  54 H :    0.113209
  55 H :    0.126124
  56 H :    0.116931
  57 H :    0.119273
  58 H :    0.120203
  59 H :    0.123712
  60 C :   -0.258041
  61 C :   -0.230427
  62 C :   -0.243515
  63 C :   -0.235508
  64 C :   -0.254977
  65 H :    0.125018
  66 H :    0.120020
  67 H :    0.122211
  68 H :    0.121667
  69 H :    0.129111
  70 H :    0.127245
  71 H :    0.112506
  72 H :    0.119217
  73 H :    0.123322
  74 H :    0.116479
  75 C :   -0.242251
  76 C :   -0.229681
  77 C :   -0.239757
  78 C :   -0.237931
  79 C :   -0.249154
  80 H :    0.122104
  81 H :    0.127640
  82 H :    0.119669
  83 H :    0.118133
  84 H :    0.119802
  85 H :    0.122608
  86 H :    0.112658
  87 H :    0.124105
  88 H :    0.109499
  89 H :    0.127266

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.786253  s :     2.786253
      pz      :     0.997170  p :     3.000107
      px      :     1.003350
      py      :     0.999587
      dz2     :     0.088404  d :     0.421628
      dxz     :     0.058369
      dyz     :     0.094226
      dx2y2   :     0.107056
      dxy     :     0.073572
      f0      :     0.005472  f :     0.046383
      f+1     :     0.005122
      f-1     :     0.007651
      f+2     :     0.007923
      f-2     :     0.005078
      f+3     :     0.009444
      f-3     :     0.005694
  1 C s       :     2.791857  s :     2.791857
      pz      :     1.006047  p :     2.995379
      px      :     0.999529
      py      :     0.989803
      dz2     :     0.071147  d :     0.409006
      dxz     :     0.096031
      dyz     :     0.070453
      dx2y2   :     0.065499
      dxy     :     0.105876
      f0      :     0.004896  f :     0.043791
      f+1     :     0.007352
      f-1     :     0.005384
      f+2     :     0.006220
      f-2     :     0.006555
      f+3     :     0.007380
      f-3     :     0.006004
  2 C s       :     2.772934  s :     2.772934
      pz      :     1.031663  p :     3.015497
      px      :     0.997375
      py      :     0.986460
      dz2     :     0.096351  d :     0.397111
      dxz     :     0.036378
      dyz     :     0.069083
      dx2y2   :     0.106537
      dxy     :     0.088763
      f0      :     0.006084  f :     0.043642
      f+1     :     0.003597
      f-1     :     0.005323
      f+2     :     0.005720
      f-2     :     0.008124
      f+3     :     0.007353
      f-3     :     0.007441
  3 C s       :     2.789575  s :     2.789575
      pz      :     1.001373  p :     2.998871
      px      :     1.002170
      py      :     0.995327
      dz2     :     0.059914  d :     0.402537
      dxz     :     0.085393
      dyz     :     0.096668
      dx2y2   :     0.060779
      dxy     :     0.099783
      f0      :     0.005857  f :     0.043320
      f+1     :     0.005166
      f-1     :     0.006583
      f+2     :     0.005164
      f-2     :     0.007225
      f+3     :     0.005964
      f-3     :     0.007360
  4 C s       :     2.782286  s :     2.782286
      pz      :     1.006024  p :     3.006149
      px      :     1.005678
      py      :     0.994447
      dz2     :     0.100421  d :     0.414697
      dxz     :     0.050848
      dyz     :     0.081296
      dx2y2   :     0.079785
      dxy     :     0.102348
      f0      :     0.005592  f :     0.043912
      f+1     :     0.005012
      f-1     :     0.005945
      f+2     :     0.007737
      f-2     :     0.005443
      f+3     :     0.005655
      f-3     :     0.008527
  5 H s       :     0.815204  s :     0.815204
      pz      :     0.029330  p :     0.055232
      px      :     0.010758
      py      :     0.015145
  6 H s       :     0.814113  s :     0.814113
      pz      :     0.015941  p :     0.063468
      px      :     0.033662
      py      :     0.013865
  7 H s       :     0.812327  s :     0.812327
      pz      :     0.026203  p :     0.059456
      px      :     0.019480
      py      :     0.013773
  8 H s       :     0.815196  s :     0.815196
      pz      :     0.014328  p :     0.061106
      px      :     0.020321
      py      :     0.026457
  9 H s       :     0.811012  s :     0.811012
      pz      :     0.041502  p :     0.081684
      px      :     0.018955
      py      :     0.021227
 10 H s       :     0.815400  s :     0.815400
      pz      :     0.014785  p :     0.061793
      px      :     0.034309
      py      :     0.012700
 11 H s       :     0.817105  s :     0.817105
      pz      :     0.023647  p :     0.064744
      px      :     0.019735
      py      :     0.021361
 12 H s       :     0.814677  s :     0.814677
      pz      :     0.018264  p :     0.061606
      px      :     0.023986
      py      :     0.019356
 13 H s       :     0.815874  s :     0.815874
      pz      :     0.016028  p :     0.066433
      px      :     0.030709
      py      :     0.019695
 14 H s       :     0.818090  s :     0.818090
      pz      :     0.034965  p :     0.065584
      px      :     0.015292
      py      :     0.015328
 15 C s       :     2.776206  s :     2.776206
      pz      :     1.011350  p :     3.001464
      px      :     0.979862
      py      :     1.010252
      dz2     :     0.099362  d :     0.424048
      dxz     :     0.111250
      dyz     :     0.062598
      dx2y2   :     0.080023
      dxy     :     0.070815
      f0      :     0.008279  f :     0.046563
      f+1     :     0.009075
      f-1     :     0.007178
      f+2     :     0.004606
      f-2     :     0.006207
      f+3     :     0.005302
      f-3     :     0.005915
 16 C s       :     2.783233  s :     2.783233
      pz      :     1.007255  p :     2.996428
      px      :     0.983559
      py      :     1.005613
      dz2     :     0.110019  d :     0.417939
      dxz     :     0.073727
      dyz     :     0.048967
      dx2y2   :     0.084906
      dxy     :     0.100320
      f0      :     0.005088  f :     0.044160
      f+1     :     0.006032
      f-1     :     0.006395
      f+2     :     0.008434
      f-2     :     0.004969
      f+3     :     0.007891
      f-3     :     0.005351
 17 C s       :     2.775692  s :     2.775692
      pz      :     0.996131  p :     3.006368
      px      :     0.997259
      py      :     1.012977
      dz2     :     0.071296  d :     0.417330
      dxz     :     0.099039
      dyz     :     0.100267
      dx2y2   :     0.075485
      dxy     :     0.071243
      f0      :     0.008646  f :     0.045826
      f+1     :     0.005908
      f-1     :     0.005175
      f+2     :     0.007654
      f-2     :     0.007653
      f+3     :     0.004803
      f-3     :     0.005986
 18 C s       :     2.789219  s :     2.789219
      pz      :     0.994537  p :     3.003746
      px      :     0.998473
      py      :     1.010736
      dz2     :     0.112304  d :     0.400470
      dxz     :     0.079982
      dyz     :     0.038114
      dx2y2   :     0.096206
      dxy     :     0.073864
      f0      :     0.005845  f :     0.043261
      f+1     :     0.006889
      f-1     :     0.004120
      f+2     :     0.005597
      f-2     :     0.008295
      f+3     :     0.006912
      f-3     :     0.005603
 19 C s       :     2.768543  s :     2.768543
      pz      :     1.008257  p :     2.996823
      px      :     0.984523
      py      :     1.004042
      dz2     :     0.099326  d :     0.443782
      dxz     :     0.072807
      dyz     :     0.113787
      dx2y2   :     0.072469
      dxy     :     0.085393
      f0      :     0.007759  f :     0.048062
      f+1     :     0.009735
      f-1     :     0.006552
      f+2     :     0.007348
      f-2     :     0.004894
      f+3     :     0.004549
      f-3     :     0.007225
 20 H s       :     0.810165  s :     0.810165
      pz      :     0.013490  p :     0.062055
      px      :     0.014613
      py      :     0.033952
 21 H s       :     0.815486  s :     0.815486
      pz      :     0.024011  p :     0.061671
      px      :     0.020954
      py      :     0.016706
 22 H s       :     0.817785  s :     0.817785
      pz      :     0.036175  p :     0.068872
      px      :     0.015511
      py      :     0.017186
 23 H s       :     0.817075  s :     0.817075
      pz      :     0.011873  p :     0.056574
      px      :     0.017460
      py      :     0.027242
 24 H s       :     0.812802  s :     0.812802
      pz      :     0.022822  p :     0.068171
      px      :     0.016116
      py      :     0.029233
 25 H s       :     0.808884  s :     0.808884
      pz      :     0.018117  p :     0.063660
      px      :     0.028163
      py      :     0.017380
 26 H s       :     0.811426  s :     0.811426
      pz      :     0.015414  p :     0.065738
      px      :     0.015882
      py      :     0.034442
 27 H s       :     0.816783  s :     0.816783
      pz      :     0.034830  p :     0.059598
      px      :     0.012551
      py      :     0.012217
 28 H s       :     0.809348  s :     0.809348
      pz      :     0.013275  p :     0.061845
      px      :     0.029080
      py      :     0.019490
 29 H s       :     0.811169  s :     0.811169
      pz      :     0.025493  p :     0.064910
      px      :     0.014519
      py      :     0.024898
 30 C s       :     2.766509  s :     2.766509
      pz      :     1.002382  p :     3.012851
      px      :     1.016190
      py      :     0.994279
      dz2     :     0.105760  d :     0.426477
      dxz     :     0.070432
      dyz     :     0.106204
      dx2y2   :     0.075516
      dxy     :     0.068566
      f0      :     0.006798  f :     0.047133
      f+1     :     0.008768
      f-1     :     0.009228
      f+2     :     0.006684
      f-2     :     0.007688
      f+3     :     0.005102
      f-3     :     0.002865
 31 C s       :     2.788536  s :     2.788536
      pz      :     0.990007  p :     2.989675
      px      :     1.004923
      py      :     0.994746
      dz2     :     0.059356  d :     0.415790
      dxz     :     0.102059
      dyz     :     0.099281
      dx2y2   :     0.075153
      dxy     :     0.079940
      f0      :     0.006641  f :     0.044027
      f+1     :     0.003442
      f-1     :     0.009234
      f+2     :     0.005943
      f-2     :     0.006226
      f+3     :     0.003928
      f-3     :     0.008612
 32 C s       :     2.778441  s :     2.778441
      pz      :     0.996432  p :     3.010917
      px      :     1.022627
      py      :     0.991857
      dz2     :     0.105131  d :     0.406890
      dxz     :     0.068474
      dyz     :     0.091471
      dx2y2   :     0.085220
      dxy     :     0.056594
      f0      :     0.006534  f :     0.044225
      f+1     :     0.008203
      f-1     :     0.009851
      f+2     :     0.005576
      f-2     :     0.005450
      f+3     :     0.006047
      f-3     :     0.002564
 33 C s       :     2.794360  s :     2.794360
      pz      :     1.004004  p :     3.001054
      px      :     1.011873
      py      :     0.985177
      dz2     :     0.082556  d :     0.396106
      dxz     :     0.096437
      dyz     :     0.084098
      dx2y2   :     0.059091
      dxy     :     0.073924
      f0      :     0.008960  f :     0.041782
      f+1     :     0.004962
      f-1     :     0.007809
      f+2     :     0.005476
      f-2     :     0.004811
      f+3     :     0.004454
      f-3     :     0.005311
 34 C s       :     2.760403  s :     2.760403
      pz      :     1.001984  p :     3.027551
      px      :     1.036615
      py      :     0.988953
      dz2     :     0.078931  d :     0.403331
      dxz     :     0.103112
      dyz     :     0.088615
      dx2y2   :     0.059951
      dxy     :     0.072722
      f0      :     0.009666  f :     0.043566
      f+1     :     0.004548
      f-1     :     0.007089
      f+2     :     0.005633
      f-2     :     0.006774
      f+3     :     0.004525
      f-3     :     0.005332
 35 H s       :     0.812404  s :     0.812404
      pz      :     0.014831  p :     0.060233
      px      :     0.018183
      py      :     0.027219
 36 H s       :     0.815786  s :     0.815786
      pz      :     0.015573  p :     0.069695
      px      :     0.037595
      py      :     0.016528
 37 H s       :     0.815888  s :     0.815888
      pz      :     0.021584  p :     0.062058
      px      :     0.025496
      py      :     0.014978
 38 H s       :     0.814731  s :     0.814731
      pz      :     0.018609  p :     0.056661
      px      :     0.023492
      py      :     0.014561
 39 H s       :     0.816261  s :     0.816261
      pz      :     0.014094  p :     0.064674
      px      :     0.018347
      py      :     0.032234
 40 H s       :     0.813904  s :     0.813904
      pz      :     0.015410  p :     0.066839
      px      :     0.036959
      py      :     0.014469
 41 H s       :     0.813618  s :     0.813618
      pz      :     0.017368  p :     0.067602
      px      :     0.025283
      py      :     0.024951
 42 H s       :     0.821114  s :     0.821114
      pz      :     0.019117  p :     0.056111
      px      :     0.025957
      py      :     0.011036
 43 H s       :     0.817229  s :     0.817229
      pz      :     0.023734  p :     0.070617
      px      :     0.030964
      py      :     0.015918
 44 H s       :     0.814865  s :     0.814865
      pz      :     0.023672  p :     0.081154
      px      :     0.030611
      py      :     0.026872
 45 C s       :     2.771921  s :     2.771921
      pz      :     1.004883  p :     3.004849
      px      :     1.006725
      py      :     0.993241
      dz2     :     0.092062  d :     0.425537
      dxz     :     0.090275
      dyz     :     0.093311
      dx2y2   :     0.044517
      dxy     :     0.105373
      f0      :     0.008783  f :     0.046884
      f+1     :     0.005365
      f-1     :     0.010175
      f+2     :     0.006475
      f-2     :     0.005005
      f+3     :     0.004894
      f-3     :     0.006187
 46 C s       :     2.774177  s :     2.774177
      pz      :     1.001038  p :     3.001351
      px      :     1.000053
      py      :     1.000260
      dz2     :     0.096917  d :     0.434695
      dxz     :     0.065480
      dyz     :     0.116620
      dx2y2   :     0.094810
      dxy     :     0.060868
      f0      :     0.008034  f :     0.049552
      f+1     :     0.008573
      f-1     :     0.007077
      f+2     :     0.004583
      f-2     :     0.009683
      f+3     :     0.005627
      f-3     :     0.005975
 47 C s       :     2.777069  s :     2.777069
      pz      :     0.990904  p :     2.993131
      px      :     1.003278
      py      :     0.998948
      dz2     :     0.062361  d :     0.422225
      dxz     :     0.102772
      dyz     :     0.101659
      dx2y2   :     0.068773
      dxy     :     0.086661
      f0      :     0.008774  f :     0.046245
      f+1     :     0.004594
      f-1     :     0.007184
      f+2     :     0.005905
      f-2     :     0.006898
      f+3     :     0.004253
      f-3     :     0.008636
 48 C s       :     2.770003  s :     2.770003
      pz      :     0.996115  p :     3.010257
      px      :     1.017719
      py      :     0.996423
      dz2     :     0.107196  d :     0.415419
      dxz     :     0.067381
      dyz     :     0.096065
      dx2y2   :     0.085558
      dxy     :     0.059219
      f0      :     0.007815  f :     0.046094
      f+1     :     0.006797
      f-1     :     0.008245
      f+2     :     0.006983
      f-2     :     0.007446
      f+3     :     0.006293
      f-3     :     0.002516
 49 C s       :     2.781531  s :     2.781531
      pz      :     0.999281  p :     2.997882
      px      :     1.004715
      py      :     0.993886
      dz2     :     0.072016  d :     0.411218
      dxz     :     0.081143
      dyz     :     0.101758
      dx2y2   :     0.082067
      dxy     :     0.074234
      f0      :     0.006424  f :     0.044781
      f+1     :     0.004470
      f-1     :     0.008610
      f+2     :     0.005323
      f-2     :     0.008643
      f+3     :     0.004761
      f-3     :     0.006550
 50 H s       :     0.807028  s :     0.807028
      pz      :     0.016913  p :     0.070217
      px      :     0.027178
      py      :     0.026126
 51 H s       :     0.814438  s :     0.814438
      pz      :     0.018900  p :     0.059878
      px      :     0.024735
      py      :     0.016244
 52 H s       :     0.814876  s :     0.814876
      pz      :     0.012297  p :     0.062051
      px      :     0.035279
      py      :     0.014475
 53 H s       :     0.803488  s :     0.803488
      pz      :     0.022589  p :     0.062408
      px      :     0.015975
      py      :     0.023843
 54 H s       :     0.816769  s :     0.816769
      pz      :     0.021916  p :     0.070022
      px      :     0.024480
      py      :     0.023626
 55 H s       :     0.813653  s :     0.813653
      pz      :     0.019239  p :     0.060223
      px      :     0.025539
      py      :     0.015446
 56 H s       :     0.816977  s :     0.816977
      pz      :     0.014228  p :     0.066092
      px      :     0.018398
      py      :     0.033466
 57 H s       :     0.810124  s :     0.810124
      pz      :     0.017487  p :     0.070603
      px      :     0.037043
      py      :     0.016073
 58 H s       :     0.814455  s :     0.814455
      pz      :     0.027052  p :     0.065343
      px      :     0.019719
      py      :     0.018573
 59 H s       :     0.815136  s :     0.815136
      pz      :     0.015324  p :     0.061151
      px      :     0.032632
      py      :     0.013196
 60 C s       :     2.760022  s :     2.760022
      pz      :     1.019678  p :     3.002468
      px      :     0.972155
      py      :     1.010634
      dz2     :     0.111477  d :     0.445013
      dxz     :     0.067595
      dyz     :     0.063516
      dx2y2   :     0.081737
      dxy     :     0.120688
      f0      :     0.004987  f :     0.050539
      f+1     :     0.005904
      f-1     :     0.008835
      f+2     :     0.008620
      f-2     :     0.006361
      f+3     :     0.008650
      f-3     :     0.007183
 61 C s       :     2.778591  s :     2.778591
      pz      :     1.011834  p :     2.999752
      px      :     0.988437
      py      :     0.999481
      dz2     :     0.083687  d :     0.407836
      dxz     :     0.089666
      dyz     :     0.055861
      dx2y2   :     0.110144
      dxy     :     0.068477
      f0      :     0.005454  f :     0.044247
      f+1     :     0.007336
      f-1     :     0.004010
      f+2     :     0.007997
      f-2     :     0.005264
      f+3     :     0.005612
      f-3     :     0.008573
 62 C s       :     2.783787  s :     2.783787
      pz      :     1.003481  p :     3.002302
      px      :     0.995763
      py      :     1.003058
      dz2     :     0.080768  d :     0.411587
      dxz     :     0.057957
      dyz     :     0.091628
      dx2y2   :     0.076917
      dxy     :     0.104317
      f0      :     0.004601  f :     0.045840
      f+1     :     0.005041
      f-1     :     0.008110
      f+2     :     0.004872
      f-2     :     0.007168
      f+3     :     0.006438
      f-3     :     0.009608
 63 C s       :     2.767132  s :     2.767132
      pz      :     1.013025  p :     3.003664
      px      :     0.986573
      py      :     1.004066
      dz2     :     0.090996  d :     0.419079
      dxz     :     0.066386
      dyz     :     0.055055
      dx2y2   :     0.107919
      dxy     :     0.098722
      f0      :     0.007501  f :     0.045633
      f+1     :     0.004669
      f-1     :     0.002531
      f+2     :     0.005854
      f-2     :     0.008236
      f+3     :     0.009161
      f-3     :     0.007682
 64 C s       :     2.755050  s :     2.755050
      pz      :     1.016056  p :     3.001624
      px      :     0.979925
      py      :     1.005643
      dz2     :     0.069348  d :     0.447383
      dxz     :     0.101396
      dyz     :     0.085594
      dx2y2   :     0.079950
      dxy     :     0.111096
      f0      :     0.006426  f :     0.050920
      f+1     :     0.005729
      f-1     :     0.007900
      f+2     :     0.005831
      f-2     :     0.008330
      f+3     :     0.009373
      f-3     :     0.007330
 65 H s       :     0.814212  s :     0.814212
      pz      :     0.014073  p :     0.060770
      px      :     0.024195
      py      :     0.022502
 66 H s       :     0.809848  s :     0.809848
      pz      :     0.034130  p :     0.070132
      px      :     0.016333
      py      :     0.019669
 67 H s       :     0.811669  s :     0.811669
      pz      :     0.034316  p :     0.066120
      px      :     0.017653
      py      :     0.014151
 68 H s       :     0.815230  s :     0.815230
      pz      :     0.016335  p :     0.063103
      px      :     0.013590
      py      :     0.033179
 69 H s       :     0.812262  s :     0.812262
      pz      :     0.012439  p :     0.058627
      px      :     0.027905
      py      :     0.018283
 70 H s       :     0.810531  s :     0.810531
      pz      :     0.030970  p :     0.062224
      px      :     0.013184
      py      :     0.018070
 71 H s       :     0.817220  s :     0.817220
      pz      :     0.019181  p :     0.070275
      px      :     0.016700
      py      :     0.034393
 72 H s       :     0.813347  s :     0.813347
      pz      :     0.036593  p :     0.067436
      px      :     0.015891
      py      :     0.014952
 73 H s       :     0.813336  s :     0.813336
      pz      :     0.018979  p :     0.063342
      px      :     0.018964
      py      :     0.025398
 74 H s       :     0.813689  s :     0.813689
      pz      :     0.026394  p :     0.069832
      px      :     0.023290
      py      :     0.020148
 75 C s       :     2.763124  s :     2.763124
      pz      :     0.992626  p :     3.002448
      px      :     0.999888
      py      :     1.009934
      dz2     :     0.107412  d :     0.428720
      dxz     :     0.068079
      dyz     :     0.098091
      dx2y2   :     0.100537
      dxy     :     0.054602
      f0      :     0.007409  f :     0.047958
      f+1     :     0.008283
      f-1     :     0.008225
      f+2     :     0.005192
      f-2     :     0.008416
      f+3     :     0.007253
      f-3     :     0.003180
 76 C s       :     2.779476  s :     2.779476
      pz      :     0.988939  p :     2.998701
      px      :     1.018293
      py      :     0.991469
      dz2     :     0.082828  d :     0.406829
      dxz     :     0.096478
      dyz     :     0.080158
      dx2y2   :     0.065882
      dxy     :     0.081482
      f0      :     0.007643  f :     0.044675
      f+1     :     0.005167
      f-1     :     0.007872
      f+2     :     0.008755
      f-2     :     0.004212
      f+3     :     0.005300
      f-3     :     0.005727
 77 C s       :     2.774368  s :     2.774368
      pz      :     0.997427  p :     3.004991
      px      :     1.011239
      py      :     0.996325
      dz2     :     0.075283  d :     0.414482
      dxz     :     0.086204
      dyz     :     0.100646
      dx2y2   :     0.083027
      dxy     :     0.069321
      f0      :     0.008503  f :     0.045916
      f+1     :     0.005249
      f-1     :     0.006895
      f+2     :     0.004504
      f-2     :     0.009297
      f+3     :     0.005928
      f-3     :     0.005540
 78 C s       :     2.773843  s :     2.773843
      pz      :     0.993658  p :     3.000602
      px      :     1.013054
      py      :     0.993890
      dz2     :     0.102340  d :     0.418084
      dxz     :     0.079101
      dyz     :     0.093767
      dx2y2   :     0.055620
      dxy     :     0.087256
      f0      :     0.007629  f :     0.045402
      f+1     :     0.006020
      f-1     :     0.008671
      f+2     :     0.008888
      f-2     :     0.005779
      f+3     :     0.005129
      f-3     :     0.003288
 79 C s       :     2.758167  s :     2.758167
      pz      :     0.980957  p :     3.004330
      px      :     1.017543
      py      :     1.005830
      dz2     :     0.062511  d :     0.438166
      dxz     :     0.115958
      dyz     :     0.110152
      dx2y2   :     0.071773
      dxy     :     0.077772
      f0      :     0.005925  f :     0.048491
      f+1     :     0.004934
      f-1     :     0.011365
      f+2     :     0.007028
      f-2     :     0.007129
      f+3     :     0.004094
      f-3     :     0.008016
 80 H s       :     0.808577  s :     0.808577
      pz      :     0.018808  p :     0.069319
      px      :     0.019462
      py      :     0.031049
 81 H s       :     0.810148  s :     0.810148
      pz      :     0.013137  p :     0.062211
      px      :     0.036002
      py      :     0.013072
 82 H s       :     0.810540  s :     0.810540
      pz      :     0.025406  p :     0.069791
      px      :     0.027663
      py      :     0.016721
 83 H s       :     0.818694  s :     0.818694
      pz      :     0.014813  p :     0.063172
      px      :     0.021675
      py      :     0.026685
 84 H s       :     0.809353  s :     0.809353
      pz      :     0.025160  p :     0.070845
      px      :     0.024897
      py      :     0.020788
 85 H s       :     0.816368  s :     0.816368
      pz      :     0.015686  p :     0.061023
      px      :     0.033044
      py      :     0.012293
 86 H s       :     0.820973  s :     0.820973
      pz      :     0.013626  p :     0.066369
      px      :     0.022756
      py      :     0.029987
 87 H s       :     0.811984  s :     0.811984
      pz      :     0.016961  p :     0.063910
      px      :     0.031563
      py      :     0.015386
 88 H s       :     0.815137  s :     0.815137
      pz      :     0.026410  p :     0.075364
      px      :     0.028183
      py      :     0.020771
 89 H s       :     0.813520  s :     0.813520
      pz      :     0.021665  p :     0.059214
      px      :     0.023982
      py      :     0.013567


                      *****************************
                      * 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      6.1694     6.0000    -0.1694     3.9905     3.6683     0.3222
  1 C      6.2088     6.0000    -0.2088     4.0333     3.7055     0.3278
  2 C      6.0376     6.0000    -0.0376     3.9473     3.6320     0.3153
  3 C      6.2008     6.0000    -0.2008     4.0080     3.6813     0.3266
  4 C      6.1839     6.0000    -0.1839     3.9843     3.6592     0.3251
  5 H      0.9130     1.0000     0.0870     0.9853     0.9302     0.0551
  6 H      0.9122     1.0000     0.0878     0.9835     0.9320     0.0516
  7 H      0.9144     1.0000     0.0856     0.9806     0.9257     0.0548
  8 H      0.9054     1.0000     0.0946     0.9875     0.9350     0.0525
  9 H      1.0027     1.0000    -0.0027     1.0557     1.0018     0.0540
 10 H      0.9043     1.0000     0.0957     0.9848     0.9334     0.0514
 11 H      0.9115     1.0000     0.0885     0.9829     0.9300     0.0529
 12 H      0.9130     1.0000     0.0870     0.9895     0.9363     0.0532
 13 H      0.9259     1.0000     0.0741     0.9854     0.9322     0.0533
 14 H      0.9046     1.0000     0.0954     0.9829     0.9314     0.0516
 15 C      6.1768     6.0000    -0.1768     4.0213     3.7007     0.3206
 16 C      6.1990     6.0000    -0.1990     4.0212     3.6927     0.3285
 17 C      6.1355     6.0000    -0.1355     3.9391     3.6175     0.3216
 18 C      6.2141     6.0000    -0.2141     4.0366     3.7075     0.3292
 19 C      6.1316     6.0000    -0.1316     3.9980     3.6820     0.3159
 20 H      0.9135     1.0000     0.0865     0.9863     0.9332     0.0531
 21 H      0.9031     1.0000     0.0969     0.9797     0.9277     0.0520
 22 H      0.9140     1.0000     0.0860     0.9904     0.9391     0.0513
 23 H      0.9245     1.0000     0.0755     0.9877     0.9305     0.0571
 24 H      0.9220     1.0000     0.0780     0.9901     0.9387     0.0514
 25 H      0.9180     1.0000     0.0820     0.9948     0.9412     0.0536
 26 H      0.9195     1.0000     0.0805     0.9841     0.9310     0.0530
 27 H      0.8931     1.0000     0.1069     0.9816     0.9289     0.0527
 28 H      0.9229     1.0000     0.0771     0.9862     0.9324     0.0538
 29 H      0.9121     1.0000     0.0879     0.9837     0.9325     0.0512
 30 C      6.1802     6.0000    -0.1802     3.9797     3.6544     0.3253
 31 C      6.1801     6.0000    -0.1801     4.0529     3.7214     0.3315
 32 C      6.1373     6.0000    -0.1373     4.0190     3.6958     0.3232
 33 C      6.2215     6.0000    -0.2215     3.9979     3.6630     0.3348
 34 C      6.1747     6.0000    -0.1747     3.9786     3.6526     0.3259
 35 H      0.9083     1.0000     0.0917     0.9790     0.9230     0.0561
 36 H      0.9308     1.0000     0.0692     0.9905     0.9375     0.0530
 37 H      0.9220     1.0000     0.0780     0.9888     0.9337     0.0551
 38 H      0.9159     1.0000     0.0841     0.9818     0.9255     0.0563
 39 H      0.8993     1.0000     0.1007     0.9814     0.9304     0.0510
 40 H      0.9078     1.0000     0.0922     0.9856     0.9349     0.0507
 41 H      0.9041     1.0000     0.0959     0.9812     0.9292     0.0520
 42 H      0.9034     1.0000     0.0966     0.9771     0.9214     0.0557
 43 H      0.8958     1.0000     0.1042     0.9765     0.9270     0.0495
 44 H      0.9146     1.0000     0.0854     0.9970     0.9483     0.0487
 45 C      6.1937     6.0000    -0.1937     4.0300     3.7102     0.3198
 46 C      6.0938     6.0000    -0.0938     3.9648     3.6424     0.3224
 47 C      6.2003     6.0000    -0.2003     4.0353     3.7125     0.3228
 48 C      6.1549     6.0000    -0.1549     3.9923     3.6755     0.3169
 49 C      6.1808     6.0000    -0.1808     4.0118     3.6891     0.3227
 50 H      0.9229     1.0000     0.0771     0.9877     0.9365     0.0513
 51 H      0.9021     1.0000     0.0979     0.9855     0.9328     0.0527
 52 H      0.9221     1.0000     0.0779     0.9896     0.9369     0.0526
 53 H      0.9424     1.0000     0.0576     1.0003     0.9460     0.0543
 54 H      0.9104     1.0000     0.0896     0.9901     0.9406     0.0496
 55 H      0.9201     1.0000     0.0799     0.9836     0.9301     0.0535
 56 H      0.9048     1.0000     0.0952     0.9842     0.9340     0.0502
 57 H      0.9260     1.0000     0.0740     0.9911     0.9401     0.0509
 58 H      0.9154     1.0000     0.0846     0.9900     0.9381     0.0519
 59 H      0.9089     1.0000     0.0911     0.9823     0.9301     0.0522
 60 C      6.1790     6.0000    -0.1790     3.9839     3.6635     0.3204
 61 C      6.1682     6.0000    -0.1682     4.0371     3.7148     0.3223
 62 C      6.1478     6.0000    -0.1478     4.0037     3.6796     0.3241
 63 C      6.1667     6.0000    -0.1667     4.0349     3.7133     0.3216
 64 C      6.1580     6.0000    -0.1580     3.9799     3.6641     0.3159
 65 H      0.9095     1.0000     0.0905     0.9864     0.9334     0.0530
 66 H      0.9184     1.0000     0.0816     0.9833     0.9325     0.0508
 67 H      0.9043     1.0000     0.0957     0.9867     0.9364     0.0503
 68 H      0.9222     1.0000     0.0778     0.9882     0.9345     0.0537
 69 H      0.8943     1.0000     0.1057     0.9838     0.9312     0.0526
 70 H      0.9486     1.0000     0.0514     1.0010     0.9433     0.0578
 71 H      0.9028     1.0000     0.0972     0.9835     0.9346     0.0489
 72 H      0.9374     1.0000     0.0626     0.9876     0.9342     0.0534
 73 H      0.9149     1.0000     0.0851     0.9843     0.9328     0.0515
 74 H      0.9275     1.0000     0.0725     0.9815     0.9295     0.0521
 75 C      6.1111     6.0000    -0.1111     4.0099     3.6969     0.3130
 76 C      6.2091     6.0000    -0.2091     4.0233     3.6979     0.3254
 77 C      6.1322     6.0000    -0.1322     3.9785     3.6592     0.3192
 78 C      6.1798     6.0000    -0.1798     3.9996     3.6753     0.3242
 79 C      6.1880     6.0000    -0.1880     3.9936     3.6735     0.3202
 80 H      0.9169     1.0000     0.0831     0.9923     0.9424     0.0498
 81 H      0.9359     1.0000     0.0641     0.9979     0.9436     0.0543
 82 H      0.9185     1.0000     0.0815     0.9804     0.9287     0.0517
 83 H      0.8984     1.0000     0.1016     0.9812     0.9302     0.0510
 84 H      0.9431     1.0000     0.0569     1.0081     0.9547     0.0533
 85 H      0.9001     1.0000     0.0999     0.9849     0.9330     0.0519
 86 H      0.9149     1.0000     0.0851     0.9820     0.9294     0.0525
 87 H      0.9163     1.0000     0.0837     0.9867     0.9344     0.0523
 88 H      0.9181     1.0000     0.0819     1.0007     0.9508     0.0500
 89 H      0.9167     1.0000     0.0833     0.9785     0.9244     0.0541

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9097 B(  0-C ,  4-C ) :   0.9039 B(  0-C ,  5-H ) :   0.9396 
B(  0-C ,  6-H ) :   0.9521 B(  1-C ,  2-C ) :   0.8973 B(  1-C ,  7-H ) :   0.9549 
B(  1-C ,  8-H ) :   0.9425 B(  2-C ,  3-C ) :   0.8951 B(  2-C ,  9-H ) :   0.9686 
B(  2-C , 10-H ) :   0.9338 B(  3-C ,  4-C ) :   0.8973 B(  3-C , 11-H ) :   0.9524 
B(  3-C , 12-H ) :   0.9429 B(  4-C , 13-H ) :   0.9588 B(  4-C , 14-H ) :   0.9462 
B( 15-C , 16-C ) :   0.9111 B( 15-C , 19-C ) :   0.9192 B( 15-C , 20-H ) :   0.9513 
B( 15-C , 21-H ) :   0.9467 B( 16-C , 17-C ) :   0.8950 B( 16-C , 22-H ) :   0.9607 
B( 16-C , 23-H ) :   0.9514 B( 17-C , 18-C ) :   0.8929 B( 17-C , 24-H ) :   0.9498 
B( 17-C , 25-H ) :   0.9462 B( 18-C , 19-C ) :   0.9210 B( 18-C , 26-H ) :   0.9567 
B( 18-C , 27-H ) :   0.9415 B( 19-C , 28-H ) :   0.9481 B( 19-C , 29-H ) :   0.9491 
B( 30-C , 31-C ) :   0.9251 B( 30-C , 34-C ) :   0.8777 B( 30-C , 35-H ) :   0.9481 
B( 30-C , 36-H ) :   0.9481 B( 31-C , 32-C ) :   0.9259 B( 31-C , 37-H ) :   0.9481 
B( 31-C , 38-H ) :   0.9489 B( 32-C , 33-C ) :   0.9036 B( 32-C , 39-H ) :   0.9545 
B( 32-C , 40-H ) :   0.9491 B( 33-C , 34-C ) :   0.8944 B( 33-C , 41-H ) :   0.9563 
B( 33-C , 42-H ) :   0.9414 B( 34-C , 43-H ) :   0.9578 B( 34-C , 44-H ) :   0.9646 
B( 45-C , 46-C ) :   0.9139 B( 45-C , 49-C ) :   0.9071 B( 45-C , 50-H ) :   0.9611 
B( 45-C , 51-H ) :   0.9381 B( 46-C , 47-C ) :   0.9035 B( 46-C , 52-H ) :   0.9346 
B( 46-C , 53-H ) :   0.9487 B( 47-C , 48-C ) :   0.9082 B( 47-C , 54-H ) :   0.9505 
B( 47-C , 55-H ) :   0.9594 B( 48-C , 49-C ) :   0.9072 B( 48-C , 56-H ) :   0.9430 
B( 48-C , 57-H ) :   0.9605 B( 49-C , 58-H ) :   0.9517 B( 49-C , 59-H ) :   0.9495 
B( 60-C , 61-C ) :   0.9040 B( 60-C , 64-C ) :   0.8893 B( 60-C , 65-H ) :   0.9514 
B( 60-C , 66-H ) :   0.9619 B( 61-C , 62-C ) :   0.9215 B( 61-C , 67-H ) :   0.9461 
B( 61-C , 68-H ) :   0.9503 B( 62-C , 63-C ) :   0.9108 B( 62-C , 69-H ) :   0.9367 
B( 62-C , 70-H ) :   0.9545 B( 63-C , 64-C ) :   0.9100 B( 63-C , 71-H ) :   0.9491 
B( 63-C , 72-H ) :   0.9561 B( 64-C , 73-H ) :   0.9483 B( 64-C , 74-H ) :   0.9578 
B( 75-C , 76-C ) :   0.9178 B( 75-C , 79-C ) :   0.9098 B( 75-C , 80-H ) :   0.9525 
B( 75-C , 81-H ) :   0.9484 B( 76-C , 77-C ) :   0.8876 B( 76-C , 82-H ) :   0.9621 
B( 76-C , 83-H ) :   0.9428 B( 77-C , 78-C ) :   0.9050 B( 77-C , 84-H ) :   0.9687 
B( 77-C , 85-H ) :   0.9388 B( 78-C , 79-C ) :   0.8878 B( 78-C , 86-H ) :   0.9535 
B( 78-C , 87-H ) :   0.9510 B( 79-C , 88-H ) :   0.9592 B( 79-C , 89-H ) :   0.9504 



                *******************************************
                * 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 :   -0.216494
   1 C :   -0.242863
   2 C :   -0.129663
   3 C :   -0.239048
   4 C :   -0.236601
   5 H :    0.110096
   6 H :    0.111448
   7 H :    0.108553
   8 H :    0.116479
   9 H :    0.049899
  10 H :    0.117823
  11 H :    0.112165
  12 H :    0.111350
  13 H :    0.103018
  14 H :    0.119329
  15 C :   -0.225893
  16 C :   -0.245553
  17 C :   -0.194876
  18 C :   -0.253339
  19 C :   -0.187036
  20 H :    0.112330
  21 H :    0.119418
  22 H :    0.112422
  23 H :    0.102774
  24 H :    0.102488
  25 H :    0.109822
  26 H :    0.106212
  27 H :    0.126708
  28 H :    0.103602
  29 H :    0.111481
  30 C :   -0.226160
  31 C :   -0.221338
  32 C :   -0.200046
  33 C :   -0.256853
  34 C :   -0.240864
  35 H :    0.113539
  36 H :    0.092363
  37 H :    0.103259
  38 H :    0.107805
  39 H :    0.124933
  40 H :    0.114969
  41 H :    0.122133
  42 H :    0.118219
  43 H :    0.128927
  44 H :    0.117857
  45 C :   -0.234079
  46 C :   -0.167485
  47 C :   -0.243618
  48 C :   -0.210325
  49 C :   -0.228424
  50 H :    0.104007
  51 H :    0.121302
  52 H :    0.101188
  53 H :    0.094387
  54 H :    0.114618
  55 H :    0.106001
  56 H :    0.117575
  57 H :    0.103229
  58 H :    0.109227
  59 H :    0.114285
  60 C :   -0.228760
  61 C :   -0.213903
  62 C :   -0.195905
  63 C :   -0.221672
  64 C :   -0.205577
  65 H :    0.115453
  66 H :    0.107536
  67 H :    0.117071
  68 H :    0.101111
  69 H :    0.124197
  70 H :    0.080080
  71 H :    0.119231
  72 H :    0.095681
  73 H :    0.109264
  74 H :    0.096616
  75 C :   -0.168433
  76 C :   -0.252781
  77 C :   -0.194451
  78 C :   -0.225133
  79 C :   -0.236179
  80 H :    0.107470
  81 H :    0.092162
  82 H :    0.108216
  83 H :    0.122214
  84 H :    0.092537
  85 H :    0.121707
  86 H :    0.109364
  87 H :    0.107355
  88 H :    0.110491
  89 H :    0.108359
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.274694
   1 C :   -0.260041
   2 C :   -0.248827
   3 C :   -0.253815
   4 C :   -0.266887
   5 H :    0.141379
   6 H :    0.131706
   7 H :    0.138796
   8 H :    0.133848
   9 H :    0.114744
  10 H :    0.132854
  11 H :    0.127166
  12 H :    0.134555
  13 H :    0.128000
  14 H :    0.125846
  15 C :   -0.268302
  16 C :   -0.261979
  17 C :   -0.264598
  18 C :   -0.256204
  19 C :   -0.277148
  20 H :    0.138551
  21 H :    0.132642
  22 H :    0.122580
  23 H :    0.137761
  24 H :    0.127682
  25 H :    0.137274
  26 H :    0.132802
  27 H :    0.133821
  28 H :    0.139872
  29 H :    0.133236
  30 C :   -0.272351
  31 C :   -0.257382
  32 C :   -0.259915
  33 C :   -0.252461
  34 C :   -0.253793
  35 H :    0.137451
  36 H :    0.123185
  37 H :    0.132427
  38 H :    0.139608
  39 H :    0.128622
  40 H :    0.128777
  41 H :    0.128366
  42 H :    0.133982
  43 H :    0.121012
  44 H :    0.111575
  45 C :   -0.269026
  46 C :   -0.279365
  47 C :   -0.257850
  48 C :   -0.260888
  49 C :   -0.255290
  50 H :    0.131822
  51 H :    0.136331
  52 H :    0.132332
  53 H :    0.144095
  54 H :    0.122350
  55 H :    0.136690
  56 H :    0.126378
  57 H :    0.128656
  58 H :    0.130194
  59 H :    0.133871
  60 C :   -0.277618
  61 C :   -0.250313
  62 C :   -0.263005
  63 C :   -0.254745
  64 C :   -0.274325
  65 H :    0.135364
  66 H :    0.129389
  67 H :    0.131498
  68 H :    0.131083
  69 H :    0.139861
  70 H :    0.136887
  71 H :    0.121231
  72 H :    0.129049
  73 H :    0.134046
  74 H :    0.124694
  75 C :   -0.261342
  76 C :   -0.248596
  77 C :   -0.259123
  78 C :   -0.257499
  79 C :   -0.268432
  80 H :    0.131140
  81 H :    0.137752
  82 H :    0.128746
  83 H :    0.127970
  84 H :    0.128772
  85 H :    0.133050
  86 H :    0.121303
  87 H :    0.134593
  88 H :    0.117723
  89 H :    0.138828

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.792153  s :     2.792153
      pz      :     1.008382  p :     3.025399
      px      :     1.012934
      py      :     1.004083
      dz2     :     0.086276  d :     0.411002
      dxz     :     0.055230
      dyz     :     0.092595
      dx2y2   :     0.103369
      dxy     :     0.073532
      f0      :     0.005438  f :     0.046139
      f+1     :     0.005169
      f-1     :     0.007478
      f+2     :     0.007896
      f-2     :     0.005049
      f+3     :     0.009438
      f-3     :     0.005671
  1 C s       :     2.798019  s :     2.798019
      pz      :     1.016062  p :     3.019656
      px      :     1.005556
      py      :     0.998039
      dz2     :     0.070609  d :     0.398836
      dxz     :     0.091000
      dyz     :     0.069389
      dx2y2   :     0.066115
      dxy     :     0.101723
      f0      :     0.004910  f :     0.043530
      f+1     :     0.007223
      f-1     :     0.005390
      f+2     :     0.006232
      f-2     :     0.006421
      f+3     :     0.007307
      f-3     :     0.006048
  2 C s       :     2.779170  s :     2.779170
      pz      :     1.041600  p :     3.039726
      px      :     1.007963
      py      :     0.990163
      dz2     :     0.091796  d :     0.386592
      dxz     :     0.035320
      dyz     :     0.068965
      dx2y2   :     0.104178
      dxy     :     0.086333
      f0      :     0.005807  f :     0.043339
      f+1     :     0.003576
      f-1     :     0.005380
      f+2     :     0.005692
      f-2     :     0.008144
      f+3     :     0.007192
      f-3     :     0.007548
  3 C s       :     2.795646  s :     2.795646
      pz      :     1.010662  p :     3.022788
      px      :     1.011007
      py      :     1.001118
      dz2     :     0.060363  d :     0.392338
      dxz     :     0.080648
      dyz     :     0.094249
      dx2y2   :     0.061005
      dxy     :     0.096072
      f0      :     0.005825  f :     0.043044
      f+1     :     0.005120
      f-1     :     0.006564
      f+2     :     0.005209
      f-2     :     0.007009
      f+3     :     0.005951
      f-3     :     0.007367
  4 C s       :     2.788249  s :     2.788249
      pz      :     1.015704  p :     3.030061
      px      :     1.015874
      py      :     0.998484
      dz2     :     0.096971  d :     0.404976
      dxz     :     0.048419
      dyz     :     0.081505
      dx2y2   :     0.077775
      dxy     :     0.100306
      f0      :     0.005537  f :     0.043600
      f+1     :     0.004958
      f-1     :     0.005833
      f+2     :     0.007793
      f-2     :     0.005413
      f+3     :     0.005714
      f-3     :     0.008351
  5 H s       :     0.802303  s :     0.802303
      pz      :     0.029394  p :     0.056318
      px      :     0.011305
      py      :     0.015619
  6 H s       :     0.803709  s :     0.803709
      pz      :     0.016470  p :     0.064585
      px      :     0.033598
      py      :     0.014517
  7 H s       :     0.800630  s :     0.800630
      pz      :     0.026428  p :     0.060574
      px      :     0.019770
      py      :     0.014375
  8 H s       :     0.803983  s :     0.803983
      pz      :     0.014872  p :     0.062169
      px      :     0.020604
      py      :     0.026692
  9 H s       :     0.802173  s :     0.802173
      pz      :     0.041464  p :     0.083083
      px      :     0.019770
      py      :     0.021848
 10 H s       :     0.804143  s :     0.804143
      pz      :     0.015385  p :     0.063002
      px      :     0.034310
      py      :     0.013307
 11 H s       :     0.807020  s :     0.807020
      pz      :     0.024013  p :     0.065815
      px      :     0.020106
      py      :     0.021696
 12 H s       :     0.802672  s :     0.802672
      pz      :     0.018655  p :     0.062774
      px      :     0.024263
      py      :     0.019856
 13 H s       :     0.804150  s :     0.804150
      pz      :     0.016623  p :     0.067850
      px      :     0.030967
      py      :     0.020261
 14 H s       :     0.807360  s :     0.807360
      pz      :     0.034986  p :     0.066794
      px      :     0.015897
      py      :     0.015911
 15 C s       :     2.781991  s :     2.781991
      pz      :     1.016749  p :     3.026038
      px      :     0.985138
      py      :     1.024152
      dz2     :     0.096104  d :     0.413931
      dxz     :     0.110363
      dyz     :     0.061291
      dx2y2   :     0.076051
      dxy     :     0.070121
      f0      :     0.008282  f :     0.046341
      f+1     :     0.009127
      f-1     :     0.007033
      f+2     :     0.004635
      f-2     :     0.006141
      f+3     :     0.005225
      f-3     :     0.005897
 16 C s       :     2.789440  s :     2.789440
      pz      :     1.016405  p :     3.020466
      px      :     0.987128
      py      :     1.016933
      dz2     :     0.105825  d :     0.408202
      dxz     :     0.074229
      dyz     :     0.046597
      dx2y2   :     0.083058
      dxy     :     0.098493
      f0      :     0.004996  f :     0.043871
      f+1     :     0.005979
      f-1     :     0.006254
      f+2     :     0.008498
      f-2     :     0.004982
      f+3     :     0.007699
      f-3     :     0.005464
 17 C s       :     2.781922  s :     2.781922
      pz      :     1.001880  p :     3.030542
      px      :     1.005805
      py      :     1.022856
      dz2     :     0.072212  d :     0.406634
      dxz     :     0.095199
      dyz     :     0.095520
      dx2y2   :     0.074147
      dxy     :     0.069556
      f0      :     0.008581  f :     0.045500
      f+1     :     0.005927
      f-1     :     0.005209
      f+2     :     0.007547
      f-2     :     0.007512
      f+3     :     0.004804
      f-3     :     0.005919
 18 C s       :     2.795521  s :     2.795521
      pz      :     1.003202  p :     3.027229
      px      :     1.002229
      py      :     1.021799
      dz2     :     0.108063  d :     0.390410
      dxz     :     0.077750
      dyz     :     0.038115
      dx2y2   :     0.094602
      dxy     :     0.071879
      f0      :     0.005761  f :     0.043044
      f+1     :     0.006830
      f-1     :     0.004038
      f+2     :     0.005606
      f-2     :     0.008367
      f+3     :     0.006910
      f-3     :     0.005531
 19 C s       :     2.774086  s :     2.774086
      pz      :     1.013498  p :     3.021425
      px      :     0.993787
      py      :     1.014140
      dz2     :     0.096200  d :     0.433907
      dxz     :     0.073980
      dyz     :     0.110405
      dx2y2   :     0.072182
      dxy     :     0.081140
      f0      :     0.007784  f :     0.047730
      f+1     :     0.009710
      f-1     :     0.006377
      f+2     :     0.007290
      f-2     :     0.004934
      f+3     :     0.004595
      f-3     :     0.007040
 20 H s       :     0.798120  s :     0.798120
      pz      :     0.014093  p :     0.063329
      px      :     0.015214
      py      :     0.034022
 21 H s       :     0.804628  s :     0.804628
      pz      :     0.024257  p :     0.062731
      px      :     0.021245
      py      :     0.017228
 22 H s       :     0.807242  s :     0.807242
      pz      :     0.036214  p :     0.070178
      px      :     0.016164
      py      :     0.017800
 23 H s       :     0.804485  s :     0.804485
      pz      :     0.012417  p :     0.057753
      px      :     0.017844
      py      :     0.027493
 24 H s       :     0.802889  s :     0.802889
      pz      :     0.023117  p :     0.069430
      px      :     0.016841
      py      :     0.029472
 25 H s       :     0.797878  s :     0.797878
      pz      :     0.018510  p :     0.064848
      px      :     0.028474
      py      :     0.017865
 26 H s       :     0.800255  s :     0.800255
      pz      :     0.015956  p :     0.066943
      px      :     0.016454
      py      :     0.034533
 27 H s       :     0.805608  s :     0.805608
      pz      :     0.034662  p :     0.060571
      px      :     0.013142
      py      :     0.012767
 28 H s       :     0.796890  s :     0.796890
      pz      :     0.013899  p :     0.063238
      px      :     0.029395
      py      :     0.019944
 29 H s       :     0.800642  s :     0.800642
      pz      :     0.025747  p :     0.066123
      px      :     0.015137
      py      :     0.025239
 30 C s       :     2.772718  s :     2.772718
      pz      :     1.004099  p :     3.036641
      px      :     1.029373
      py      :     1.003169
      dz2     :     0.103018  d :     0.416165
      dxz     :     0.071460
      dyz     :     0.103567
      dx2y2   :     0.072355
      dxy     :     0.065766
      f0      :     0.006785  f :     0.046827
      f+1     :     0.008689
      f-1     :     0.009248
      f+2     :     0.006666
      f-2     :     0.007690
      f+3     :     0.004886
      f-3     :     0.002862
 31 C s       :     2.795211  s :     2.795211
      pz      :     0.997757  p :     3.012755
      px      :     1.017751
      py      :     0.997248
      dz2     :     0.060357  d :     0.405716
      dxz     :     0.097272
      dyz     :     0.096243
      dx2y2   :     0.074169
      dxy     :     0.077675
      f0      :     0.006547  f :     0.043700
      f+1     :     0.003432
      f-1     :     0.009314
      f+2     :     0.005862
      f-2     :     0.006051
      f+3     :     0.003942
      f-3     :     0.008552
 32 C s       :     2.784542  s :     2.784542
      pz      :     1.000198  p :     3.035327
      px      :     1.035798
      py      :     0.999330
      dz2     :     0.101243  d :     0.396128
      dxz     :     0.068984
      dyz     :     0.090007
      dx2y2   :     0.081602
      dxy     :     0.054293
      f0      :     0.006436  f :     0.043918
      f+1     :     0.008215
      f-1     :     0.009877
      f+2     :     0.005553
      f-2     :     0.005433
      f+3     :     0.005796
      f-3     :     0.002607
 33 C s       :     2.800897  s :     2.800897
      pz      :     1.007689  p :     3.024072
      px      :     1.026155
      py      :     0.990228
      dz2     :     0.079722  d :     0.385987
      dxz     :     0.093725
      dyz     :     0.084212
      dx2y2   :     0.057597
      dxy     :     0.070732
      f0      :     0.008909  f :     0.041504
      f+1     :     0.004987
      f-1     :     0.007801
      f+2     :     0.005390
      f-2     :     0.004760
      f+3     :     0.004345
      f-3     :     0.005312
 34 C s       :     2.766724  s :     2.766724
      pz      :     1.006954  p :     3.050214
      px      :     1.048803
      py      :     0.994457
      dz2     :     0.076833  d :     0.393638
      dxz     :     0.100282
      dyz     :     0.087925
      dx2y2   :     0.058320
      dxy     :     0.070277
      f0      :     0.009621  f :     0.043217
      f+1     :     0.004588
      f-1     :     0.007005
      f+2     :     0.005565
      f-2     :     0.006677
      f+3     :     0.004424
      f-3     :     0.005336
 35 H s       :     0.801076  s :     0.801076
      pz      :     0.015337  p :     0.061473
      px      :     0.018664
      py      :     0.027472
 36 H s       :     0.805697  s :     0.805697
      pz      :     0.016278  p :     0.071118
      px      :     0.037626
      py      :     0.017215
 37 H s       :     0.804299  s :     0.804299
      pz      :     0.022046  p :     0.063274
      px      :     0.025711
      py      :     0.015516
 38 H s       :     0.802591  s :     0.802591
      pz      :     0.019066  p :     0.057802
      px      :     0.023707
      py      :     0.015029
 39 H s       :     0.805467  s :     0.805467
      pz      :     0.014757  p :     0.065911
      px      :     0.018876
      py      :     0.032279
 40 H s       :     0.803094  s :     0.803094
      pz      :     0.016051  p :     0.068129
      px      :     0.036953
      py      :     0.015125
 41 H s       :     0.802823  s :     0.802823
      pz      :     0.017951  p :     0.068811
      px      :     0.025600
      py      :     0.025260
 42 H s       :     0.808864  s :     0.808864
      pz      :     0.019435  p :     0.057154
      px      :     0.026147
      py      :     0.011573
 43 H s       :     0.806904  s :     0.806904
      pz      :     0.024138  p :     0.072084
      px      :     0.031328
      py      :     0.016618
 44 H s       :     0.805657  s :     0.805657
      pz      :     0.024307  p :     0.082769
      px      :     0.031081
      py      :     0.027381
 45 C s       :     2.778021  s :     2.778021
      pz      :     1.009756  p :     3.028848
      px      :     1.017532
      py      :     1.001559
      dz2     :     0.090871  d :     0.415550
      dxz     :     0.086969
      dyz     :     0.092338
      dx2y2   :     0.044785
      dxy     :     0.100588
      f0      :     0.008785  f :     0.046607
      f+1     :     0.005331
      f-1     :     0.010183
      f+2     :     0.006434
      f-2     :     0.004894
      f+3     :     0.004814
      f-3     :     0.006166
 46 C s       :     2.780438  s :     2.780438
      pz      :     1.006129  p :     3.025073
      px      :     1.011099
      py      :     1.007845
      dz2     :     0.094936  d :     0.424553
      dxz     :     0.065209
      dyz     :     0.113274
      dx2y2   :     0.092519
      dxy     :     0.058615
      f0      :     0.008033  f :     0.049301
      f+1     :     0.008531
      f-1     :     0.007074
      f+2     :     0.004578
      f-2     :     0.009566
      f+3     :     0.005476
      f-3     :     0.006044
 47 C s       :     2.783011  s :     2.783011
      pz      :     0.998522  p :     3.016150
      px      :     1.013988
      py      :     1.003640
      dz2     :     0.062115  d :     0.412730
      dxz     :     0.099273
      dyz     :     0.099264
      dx2y2   :     0.069346
      dxy     :     0.082733
      f0      :     0.008769  f :     0.045960
      f+1     :     0.004623
      f-1     :     0.007173
      f+2     :     0.005878
      f-2     :     0.006693
      f+3     :     0.004207
      f-3     :     0.008616
 48 C s       :     2.775607  s :     2.775607
      pz      :     0.999254  p :     3.034043
      px      :     1.030542
      py      :     1.004246
      dz2     :     0.105129  d :     0.405409
      dxz     :     0.067366
      dyz     :     0.093363
      dx2y2   :     0.081795
      dxy     :     0.057756
      f0      :     0.007894  f :     0.045830
      f+1     :     0.006706
      f-1     :     0.008129
      f+2     :     0.007016
      f-2     :     0.007497
      f+3     :     0.006081
      f-3     :     0.002506
 49 C s       :     2.787449  s :     2.787449
      pz      :     1.007244  p :     3.022133
      px      :     1.017356
      py      :     0.997534
      dz2     :     0.071532  d :     0.401163
      dxz     :     0.078705
      dyz     :     0.098229
      dx2y2   :     0.080177
      dxy     :     0.072521
      f0      :     0.006423  f :     0.044544
      f+1     :     0.004414
      f-1     :     0.008640
      f+2     :     0.005245
      f-2     :     0.008604
      f+3     :     0.004691
      f-3     :     0.006528
 50 H s       :     0.796566  s :     0.796566
      pz      :     0.017582  p :     0.071612
      px      :     0.027481
      py      :     0.026549
 51 H s       :     0.802590  s :     0.802590
      pz      :     0.019373  p :     0.061078
      px      :     0.024937
      py      :     0.016768
 52 H s       :     0.804458  s :     0.804458
      pz      :     0.012935  p :     0.063210
      px      :     0.035267
      py      :     0.015008
 53 H s       :     0.792329  s :     0.792329
      pz      :     0.023000  p :     0.063576
      px      :     0.016294
      py      :     0.024281
 54 H s       :     0.806301  s :     0.806301
      pz      :     0.022515  p :     0.071349
      px      :     0.024785
      py      :     0.024049
 55 H s       :     0.801817  s :     0.801817
      pz      :     0.019736  p :     0.061493
      px      :     0.025824
      py      :     0.015933
 56 H s       :     0.806296  s :     0.806296
      pz      :     0.014884  p :     0.067326
      px      :     0.018932
      py      :     0.033510
 57 H s       :     0.799333  s :     0.799333
      pz      :     0.018138  p :     0.072011
      px      :     0.037083
      py      :     0.016790
 58 H s       :     0.803242  s :     0.803242
      pz      :     0.027381  p :     0.066564
      px      :     0.020173
      py      :     0.019009
 59 H s       :     0.803845  s :     0.803845
      pz      :     0.015870  p :     0.062284
      px      :     0.032609
      py      :     0.013805
 60 C s       :     2.765719  s :     2.765719
      pz      :     1.030808  p :     3.026078
      px      :     0.975985
      py      :     1.019284
      dz2     :     0.108098  d :     0.435551
      dxz     :     0.068455
      dyz     :     0.060674
      dx2y2   :     0.080454
      dxy     :     0.117870
      f0      :     0.004915  f :     0.050271
      f+1     :     0.005814
      f-1     :     0.008799
      f+2     :     0.008654
      f-2     :     0.006337
      f+3     :     0.008587
      f-3     :     0.007163
 61 C s       :     2.784922  s :     2.784922
      pz      :     1.022196  p :     3.023945
      px      :     0.992435
      py      :     1.009314
      dz2     :     0.081294  d :     0.397479
      dxz     :     0.088321
      dyz     :     0.053148
      dx2y2   :     0.106172
      dxy     :     0.068545
      f0      :     0.005367  f :     0.043967
      f+1     :     0.007159
      f-1     :     0.004094
      f+2     :     0.007963
      f-2     :     0.005226
      f+3     :     0.005605
      f-3     :     0.008552
 62 C s       :     2.790052  s :     2.790052
      pz      :     1.014077  p :     3.026214
      px      :     1.003856
      py      :     1.008281
      dz2     :     0.078844  d :     0.401111
      dxz     :     0.057287
      dyz     :     0.087882
      dx2y2   :     0.077011
      dxy     :     0.100087
      f0      :     0.004575  f :     0.045628
      f+1     :     0.005053
      f-1     :     0.007931
      f+2     :     0.004905
      f-2     :     0.007148
      f+3     :     0.006448
      f-3     :     0.009567
 63 C s       :     2.773131  s :     2.773131
      pz      :     1.026289  p :     3.026778
      px      :     0.988125
      py      :     1.012364
      dz2     :     0.085838  d :     0.409510
      dxz     :     0.067231
      dyz     :     0.053816
      dx2y2   :     0.106681
      dxy     :     0.095944
      f0      :     0.007217  f :     0.045326
      f+1     :     0.004717
      f-1     :     0.002532
      f+2     :     0.005809
      f-2     :     0.008248
      f+3     :     0.009175
      f-3     :     0.007627
 64 C s       :     2.760573  s :     2.760573
      pz      :     1.026786  p :     3.025320
      px      :     0.986172
      py      :     1.012362
      dz2     :     0.069819  d :     0.437801
      dxz     :     0.099232
      dyz     :     0.081432
      dx2y2   :     0.079295
      dxy     :     0.108022
      f0      :     0.006354  f :     0.050632
      f+1     :     0.005707
      f-1     :     0.007914
      f+2     :     0.005795
      f-2     :     0.008159
      f+3     :     0.009387
      f-3     :     0.007317
 65 H s       :     0.802600  s :     0.802600
      pz      :     0.014652  p :     0.062036
      px      :     0.024370
      py      :     0.023014
 66 H s       :     0.798991  s :     0.798991
      pz      :     0.034408  p :     0.071620
      px      :     0.016980
      py      :     0.020232
 67 H s       :     0.801193  s :     0.801193
      pz      :     0.034329  p :     0.067309
      px      :     0.018170
      py      :     0.014809
 68 H s       :     0.804646  s :     0.804646
      pz      :     0.016860  p :     0.064271
      px      :     0.014175
      py      :     0.033236
 69 H s       :     0.800516  s :     0.800516
      pz      :     0.013034  p :     0.059623
      px      :     0.028066
      py      :     0.018522
 70 H s       :     0.799747  s :     0.799747
      pz      :     0.030980  p :     0.063366
      px      :     0.013835
      py      :     0.018551
 71 H s       :     0.807141  s :     0.807141
      pz      :     0.019815  p :     0.071628
      px      :     0.017289
      py      :     0.034524
 72 H s       :     0.802067  s :     0.802067
      pz      :     0.036695  p :     0.068884
      px      :     0.016497
      py      :     0.015693
 73 H s       :     0.801157  s :     0.801157
      pz      :     0.019512  p :     0.064797
      px      :     0.019500
      py      :     0.025785
 74 H s       :     0.804079  s :     0.804079
      pz      :     0.026933  p :     0.071226
      px      :     0.023695
      py      :     0.020598
 75 C s       :     2.768805  s :     2.768805
      pz      :     0.996887  p :     3.026277
      px      :     1.012232
      py      :     1.017158
      dz2     :     0.104813  d :     0.418569
      dxz     :     0.067643
      dyz     :     0.095852
      dx2y2   :     0.096592
      dxy     :     0.053669
      f0      :     0.007357  f :     0.047691
      f+1     :     0.008157
      f-1     :     0.008347
      f+2     :     0.005158
      f-2     :     0.008402
      f+3     :     0.007034
      f-3     :     0.003235
 76 C s       :     2.785475  s :     2.785475
      pz      :     0.993448  p :     3.021787
      px      :     1.030295
      py      :     0.998044
      dz2     :     0.080319  d :     0.396932
      dxz     :     0.092662
      dyz     :     0.081115
      dx2y2   :     0.064946
      dxy     :     0.077890
      f0      :     0.007672  f :     0.044402
      f+1     :     0.005056
      f-1     :     0.007894
      f+2     :     0.008595
      f-2     :     0.004242
      f+3     :     0.005150
      f-3     :     0.005793
 77 C s       :     2.780328  s :     2.780328
      pz      :     1.004344  p :     3.029007
      px      :     1.024569
      py      :     1.000094
      dz2     :     0.073675  d :     0.404156
      dxz     :     0.083659
      dyz     :     0.098453
      dx2y2   :     0.079775
      dxy     :     0.068593
      f0      :     0.008558  f :     0.045633
      f+1     :     0.005236
      f-1     :     0.006772
      f+2     :     0.004477
      f-2     :     0.009190
      f+3     :     0.005828
      f-3     :     0.005573
 78 C s       :     2.779833  s :     2.779833
      pz      :     0.995834  p :     3.024158
      px      :     1.026469
      py      :     1.001855
      dz2     :     0.100581  d :     0.408382
      dxz     :     0.078346
      dyz     :     0.091499
      dx2y2   :     0.054139
      dxy     :     0.083817
      f0      :     0.007633  f :     0.045125
      f+1     :     0.005998
      f-1     :     0.008580
      f+2     :     0.008890
      f-2     :     0.005778
      f+3     :     0.004983
      f-3     :     0.003263
 79 C s       :     2.763692  s :     2.763692
      pz      :     0.987604  p :     3.028217
      px      :     1.031327
      py      :     1.009286
      dz2     :     0.063498  d :     0.428298
      dxz     :     0.110890
      dyz     :     0.106385
      dx2y2   :     0.071076
      dxy     :     0.076450
      f0      :     0.005873  f :     0.048224
      f+1     :     0.004884
      f-1     :     0.011478
      f+2     :     0.006935
      f-2     :     0.006969
      f+3     :     0.004130
      f-3     :     0.007956
 80 H s       :     0.798231  s :     0.798231
      pz      :     0.019372  p :     0.070630
      px      :     0.019963
      py      :     0.031295
 81 H s       :     0.798837  s :     0.798837
      pz      :     0.013774  p :     0.063410
      px      :     0.035930
      py      :     0.013706
 82 H s       :     0.800183  s :     0.800183
      pz      :     0.025794  p :     0.071071
      px      :     0.027948
      py      :     0.017329
 83 H s       :     0.807683  s :     0.807683
      pz      :     0.015341  p :     0.064346
      px      :     0.022053
      py      :     0.026953
 84 H s       :     0.799061  s :     0.799061
      pz      :     0.025592  p :     0.072167
      px      :     0.025230
      py      :     0.021344
 85 H s       :     0.804761  s :     0.804761
      pz      :     0.016167  p :     0.062189
      px      :     0.033131
      py      :     0.012890
 86 H s       :     0.811065  s :     0.811065
      pz      :     0.014294  p :     0.067632
      px      :     0.023193
      py      :     0.030146
 87 H s       :     0.800131  s :     0.800131
      pz      :     0.017494  p :     0.065277
      px      :     0.031739
      py      :     0.016044
 88 H s       :     0.805545  s :     0.805545
      pz      :     0.026695  p :     0.076733
      px      :     0.028668
      py      :     0.021370
 89 H s       :     0.800530  s :     0.800530
      pz      :     0.022003  p :     0.060642
      px      :     0.024427
      py      :     0.014212


                      *****************************
                      * 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      6.2165     6.0000    -0.2165     3.9758     3.6580     0.3178
  1 C      6.2429     6.0000    -0.2429     4.0060     3.6827     0.3234
  2 C      6.1297     6.0000    -0.1297     3.9626     3.6511     0.3116
  3 C      6.2390     6.0000    -0.2390     3.9871     3.6649     0.3222
  4 C      6.2366     6.0000    -0.2366     3.9611     3.6400     0.3212
  5 H      0.8899     1.0000     0.1101     0.9772     0.9230     0.0542
  6 H      0.8886     1.0000     0.1114     0.9769     0.9264     0.0505
  7 H      0.8914     1.0000     0.1086     0.9766     0.9229     0.0537
  8 H      0.8835     1.0000     0.1165     0.9802     0.9287     0.0515
  9 H      0.9501     1.0000     0.0499     1.0357     0.9834     0.0523
 10 H      0.8822     1.0000     0.1178     0.9782     0.9277     0.0505
 11 H      0.8878     1.0000     0.1122     0.9788     0.9271     0.0517
 12 H      0.8886     1.0000     0.1114     0.9800     0.9279     0.0521
 13 H      0.8970     1.0000     0.1030     0.9756     0.9235     0.0521
 14 H      0.8807     1.0000     0.1193     0.9748     0.9243     0.0505
 15 C      6.2259     6.0000    -0.2259     4.0071     3.6907     0.3164
 16 C      6.2456     6.0000    -0.2456     3.9980     3.6739     0.3241
 17 C      6.1949     6.0000    -0.1949     3.9477     3.6305     0.3172
 18 C      6.2533     6.0000    -0.2533     4.0129     3.6881     0.3249
 19 C      6.1870     6.0000    -0.1870     3.9875     3.6756     0.3118
 20 H      0.8877     1.0000     0.1123     0.9764     0.9243     0.0521
 21 H      0.8806     1.0000     0.1194     0.9727     0.9216     0.0511
 22 H      0.8876     1.0000     0.1124     0.9810     0.9309     0.0501
 23 H      0.8972     1.0000     0.1028     0.9815     0.9256     0.0559
 24 H      0.8975     1.0000     0.1025     0.9837     0.9335     0.0502
 25 H      0.8902     1.0000     0.1098     0.9836     0.9313     0.0523
 26 H      0.8938     1.0000     0.1062     0.9744     0.9224     0.0520
 27 H      0.8733     1.0000     0.1267     0.9751     0.9234     0.0518
 28 H      0.8964     1.0000     0.1036     0.9768     0.9241     0.0526
 29 H      0.8885     1.0000     0.1115     0.9765     0.9263     0.0502
 30 C      6.2262     6.0000    -0.2262     3.9761     3.6558     0.3203
 31 C      6.2213     6.0000    -0.2213     4.0253     3.6986     0.3267
 32 C      6.2000     6.0000    -0.2000     4.0106     3.6914     0.3193
 33 C      6.2569     6.0000    -0.2569     3.9753     3.6450     0.3303
 34 C      6.2409     6.0000    -0.2409     3.9770     3.6551     0.3219
 35 H      0.8865     1.0000     0.1135     0.9759     0.9211     0.0548
 36 H      0.9076     1.0000     0.0924     0.9904     0.9388     0.0516
 37 H      0.8967     1.0000     0.1033     0.9823     0.9285     0.0538
 38 H      0.8922     1.0000     0.1078     0.9759     0.9208     0.0551
 39 H      0.8751     1.0000     0.1249     0.9752     0.9254     0.0499
 40 H      0.8850     1.0000     0.1150     0.9775     0.9279     0.0496
 41 H      0.8779     1.0000     0.1221     0.9726     0.9219     0.0507
 42 H      0.8818     1.0000     0.1182     0.9733     0.9188     0.0546
 43 H      0.8711     1.0000     0.1289     0.9714     0.9232     0.0482
 44 H      0.8821     1.0000     0.1179     0.9845     0.9374     0.0471
 45 C      6.2341     6.0000    -0.2341     4.0015     3.6862     0.3153
 46 C      6.1675     6.0000    -0.1675     3.9574     3.6391     0.3183
 47 C      6.2436     6.0000    -0.2436     3.9971     3.6784     0.3187
 48 C      6.2103     6.0000    -0.2103     3.9713     3.6583     0.3130
 49 C      6.2284     6.0000    -0.2284     3.9926     3.6740     0.3186
 50 H      0.8960     1.0000     0.1040     0.9799     0.9298     0.0501
 51 H      0.8787     1.0000     0.1213     0.9794     0.9279     0.0515
 52 H      0.8988     1.0000     0.1012     0.9858     0.9342     0.0516
 53 H      0.9056     1.0000     0.0944     0.9896     0.9369     0.0527
 54 H      0.8854     1.0000     0.1146     0.9832     0.9348     0.0484
 55 H      0.8940     1.0000     0.1060     0.9764     0.9240     0.0524
 56 H      0.8824     1.0000     0.1176     0.9782     0.9290     0.0493
 57 H      0.8968     1.0000     0.1032     0.9805     0.9307     0.0498
 58 H      0.8908     1.0000     0.1092     0.9807     0.9298     0.0509
 59 H      0.8857     1.0000     0.1143     0.9753     0.9242     0.0512
 60 C      6.2288     6.0000    -0.2288     3.9610     3.6447     0.3163
 61 C      6.2139     6.0000    -0.2139     4.0191     3.7009     0.3182
 62 C      6.1959     6.0000    -0.1959     3.9910     3.6714     0.3196
 63 C      6.2217     6.0000    -0.2217     4.0045     3.6867     0.3178
 64 C      6.2056     6.0000    -0.2056     3.9534     3.6418     0.3116
 65 H      0.8845     1.0000     0.1155     0.9796     0.9278     0.0519
 66 H      0.8925     1.0000     0.1075     0.9732     0.9235     0.0497
 67 H      0.8829     1.0000     0.1171     0.9792     0.9299     0.0493
 68 H      0.8989     1.0000     0.1011     0.9846     0.9321     0.0525
 69 H      0.8758     1.0000     0.1242     0.9775     0.9258     0.0517
 70 H      0.9199     1.0000     0.0801     0.9959     0.9395     0.0564
 71 H      0.8808     1.0000     0.1192     0.9769     0.9291     0.0479
 72 H      0.9043     1.0000     0.0957     0.9795     0.9276     0.0519
 73 H      0.8907     1.0000     0.1093     0.9765     0.9262     0.0504
 74 H      0.9034     1.0000     0.0966     0.9806     0.9298     0.0509
 75 C      6.1684     6.0000    -0.1684     3.9918     3.6827     0.3091
 76 C      6.2528     6.0000    -0.2528     3.9968     3.6754     0.3214
 77 C      6.1945     6.0000    -0.1945     3.9700     3.6547     0.3154
 78 C      6.2251     6.0000    -0.2251     3.9775     3.6575     0.3200
 79 C      6.2362     6.0000    -0.2362     3.9712     3.6555     0.3157
 80 H      0.8925     1.0000     0.1075     0.9832     0.9344     0.0488
 81 H      0.9078     1.0000     0.0922     0.9936     0.9406     0.0530
 82 H      0.8918     1.0000     0.1082     0.9747     0.9242     0.0505
 83 H      0.8778     1.0000     0.1222     0.9749     0.9249     0.0501
 84 H      0.9075     1.0000     0.0925     0.9969     0.9451     0.0519
 85 H      0.8783     1.0000     0.1217     0.9778     0.9269     0.0510
 86 H      0.8906     1.0000     0.1094     0.9812     0.9300     0.0513
 87 H      0.8926     1.0000     0.1074     0.9768     0.9255     0.0513
 88 H      0.8895     1.0000     0.1105     0.9936     0.9449     0.0487
 89 H      0.8916     1.0000     0.1084     0.9690     0.9160     0.0530

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9206 B(  0-C ,  4-C ) :   0.9110 B(  0-C ,  5-H ) :   0.9236 
B(  0-C ,  6-H ) :   0.9422 B(  1-C ,  2-C ) :   0.9072 B(  1-C ,  7-H ) :   0.9414 
B(  1-C ,  8-H ) :   0.9295 B(  2-C ,  3-C ) :   0.9082 B(  2-C ,  9-H ) :   0.9648 
B(  2-C , 10-H ) :   0.9223 B(  3-C ,  4-C ) :   0.9029 B(  3-C , 11-H ) :   0.9426 
B(  3-C , 12-H ) :   0.9295 B(  4-C , 13-H ) :   0.9465 B(  4-C , 14-H ) :   0.9329 
B( 15-C , 16-C ) :   0.9151 B( 15-C , 19-C ) :   0.9335 B( 15-C , 20-H ) :   0.9358 
B( 15-C , 21-H ) :   0.9336 B( 16-C , 17-C ) :   0.9087 B( 16-C , 22-H ) :   0.9473 
B( 16-C , 23-H ) :   0.9335 B( 17-C , 18-C ) :   0.9041 B( 17-C , 24-H ) :   0.9416 
B( 17-C , 25-H ) :   0.9326 B( 18-C , 19-C ) :   0.9275 B( 18-C , 26-H ) :   0.9421 
B( 18-C , 27-H ) :   0.9286 B( 19-C , 28-H ) :   0.9330 B( 19-C , 29-H ) :   0.9372 
B( 30-C , 31-C ) :   0.9332 B( 30-C , 34-C ) :   0.8946 B( 30-C , 35-H ) :   0.9286 
B( 30-C , 36-H ) :   0.9367 B( 31-C , 32-C ) :   0.9320 B( 31-C , 37-H ) :   0.9339 
B( 31-C , 38-H ) :   0.9337 B( 32-C , 33-C ) :   0.9149 B( 32-C , 39-H ) :   0.9405 
B( 32-C , 40-H ) :   0.9349 B( 33-C , 34-C ) :   0.8976 B( 33-C , 41-H ) :   0.9440 
B( 33-C , 42-H ) :   0.9254 B( 34-C , 43-H ) :   0.9441 B( 34-C , 44-H ) :   0.9511 
B( 45-C , 46-C ) :   0.9216 B( 45-C , 49-C ) :   0.9133 B( 45-C , 50-H ) :   0.9498 
B( 45-C , 51-H ) :   0.9255 B( 46-C , 47-C ) :   0.9084 B( 46-C , 52-H ) :   0.9228 
B( 46-C , 53-H ) :   0.9399 B( 47-C , 48-C ) :   0.9088 B( 47-C , 54-H ) :   0.9399 
B( 47-C , 55-H ) :   0.9456 B( 48-C , 49-C ) :   0.9150 B( 48-C , 56-H ) :   0.9312 
B( 48-C , 57-H ) :   0.9495 B( 49-C , 58-H ) :   0.9367 B( 49-C , 59-H ) :   0.9378 
B( 60-C , 61-C ) :   0.9120 B( 60-C , 64-C ) :   0.8946 B( 60-C , 65-H ) :   0.9377 
B( 60-C , 66-H ) :   0.9469 B( 61-C , 62-C ) :   0.9312 B( 61-C , 67-H ) :   0.9344 
B( 61-C , 68-H ) :   0.9381 B( 62-C , 63-C ) :   0.9158 B( 62-C , 69-H ) :   0.9246 
B( 62-C , 70-H ) :   0.9414 B( 63-C , 64-C ) :   0.9124 B( 63-C , 71-H ) :   0.9371 
B( 63-C , 72-H ) :   0.9450 B( 64-C , 73-H ) :   0.9333 B( 64-C , 74-H ) :   0.9481 
B( 75-C , 76-C ) :   0.9232 B( 75-C , 79-C ) :   0.9194 B( 75-C , 80-H ) :   0.9411 
B( 75-C , 81-H ) :   0.9358 B( 76-C , 77-C ) :   0.8929 B( 76-C , 82-H ) :   0.9517 
B( 76-C , 83-H ) :   0.9300 B( 77-C , 78-C ) :   0.9168 B( 77-C , 84-H ) :   0.9600 
B( 77-C , 85-H ) :   0.9252 B( 78-C , 79-C ) :   0.8928 B( 78-C , 86-H ) :   0.9419 
B( 78-C , 87-H ) :   0.9343 B( 79-C , 88-H ) :   0.9477 B( 79-C , 89-H ) :   0.9338 



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

Total time                : 1817.261 sec
Integral trafo            :   18.908 sec (  1.0%)
FC preparation            :   40.941 sec (  2.3%)
I/O of integrals          :    0.569 sec (  0.0%)
K(i,j) Operators          :   99.912 sec (  5.5%)
T(i,j) pair energies      :    8.427 sec (  0.5%)
V-calculation             :    0.130 sec (  0.0%)
V**(-1/2)                 :    0.850 sec (  0.0%)
Gamma(ia|P)               :   91.981 sec (  5.1%)
Gamma-Trafo               :    6.729 sec (  0.4%)
D(virtual)                :    2.755 sec (  0.2%)
D(internal)               :  276.223 sec ( 15.2%)
W(virtual)                :    5.498 sec (  0.3%)
W(internal)               :  568.247 sec ( 31.3%)
L(virtual)                :   97.720 sec (  5.4%)
L(internal)               :    3.325 sec (  0.2%)
G(D)                      :   23.781 sec (  1.3%)
G(Z)                      :   24.699 sec (  1.4%)
Z-Vector Solution         :   60.603 sec (  3.3%)
3-Index Derivative        :  127.835 sec (  7.0%)
2-Index Derivative        :    1.200 sec (  0.1%)
Separable Gradient (RIJ)  :   25.514 sec (  1.4%)
Separable Gradient (COSX) :  191.371 sec ( 10.5%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.263504699 Eh
---------------------------------------

The final MP2 gradient
  0:   0.01648016  -0.00012797  -0.03467728
  1:   0.00551133  -0.00450190   0.02603133
  2:  -0.01515652  -0.00335920  -0.06468631
  3:   0.00396740  -0.00908673  -0.04189489
  4:  -0.00920433   0.01299924   0.01099628
  5:  -0.00502335   0.00917770   0.03147507
  6:   0.00387207  -0.00257391  -0.00487725
  7:   0.01957195  -0.00181549  -0.01144265
  8:  -0.01395975   0.00827380   0.00379510
  9:   0.00377361  -0.00392854   0.06987156
 10:  -0.01209905   0.00391432   0.00021907
 11:   0.00660109  -0.00488047   0.00466022
 12:  -0.00894125  -0.00438039   0.00887978
 13:  -0.00784508   0.00486566   0.00242160
 14:   0.01228992  -0.00452661  -0.00053374
 15:   0.01857287   0.02252384  -0.01476539
 16:   0.00604643   0.04100170   0.00684856
 17:   0.00122358   0.02792596   0.02390068
 18:  -0.00497119  -0.00823182  -0.01900137
 19:  -0.02164344  -0.03388912   0.02139669
 20:   0.01093698  -0.00392296  -0.00598487
 21:   0.01109955  -0.00789108   0.01161947
 22:  -0.00205950  -0.00908065  -0.01610224
 23:  -0.02314622  -0.02005379   0.00472044
 24:   0.00734803  -0.01693772   0.00380848
 25:   0.00194706  -0.00746931  -0.00752545
 26:  -0.01043171  -0.00267997   0.00543979
 27:   0.00487075   0.00802742  -0.02554735
 28:   0.00406827   0.00418618   0.01157255
 29:  -0.00270480   0.00620412  -0.00033695
 30:  -0.01959709   0.00148845   0.00759121
 31:  -0.01076220  -0.01092335   0.02787758
 32:  -0.00007445   0.02265886  -0.00881771
 33:   0.00542279   0.01671893  -0.01768816
 34:  -0.00888579  -0.04234155   0.03112222
 35:   0.00428526  -0.01036738  -0.02396950
 36:   0.02031490  -0.00269596   0.00925961
 37:  -0.00918546   0.00304274  -0.00429277
 38:   0.02167235  -0.01454962  -0.01276768
 39:   0.00425631   0.00501385   0.00502966
 40:  -0.00921169   0.00028917   0.00492497
 41:   0.00573151  -0.00328052  -0.01002610
 42:   0.02341212   0.00447649   0.02593327
 43:   0.02497621  -0.00972202  -0.00539958
 44:  -0.05089014   0.04167376  -0.02881604
 45:  -0.00532117   0.00504931  -0.01873327
 46:   0.00814633   0.01569168   0.01307293
 47:   0.02463370  -0.01522367  -0.01611512
 48:  -0.00547584  -0.01949398   0.01918858
 49:  -0.01448141   0.00451226  -0.00509422
 50:   0.01476592  -0.02353051  -0.00269330
 51:   0.01574942   0.01083370   0.00267056
 52:   0.00770136  -0.01281305   0.00538903
 53:  -0.02861523  -0.00418602  -0.00578441
 54:  -0.00756354   0.01730359   0.01536265
 55:  -0.01071335   0.01281394  -0.00381874
 56:  -0.00729218   0.00112823  -0.00719674
 57:   0.02486744   0.01300815   0.00549297
 58:  -0.00303031  -0.00407676  -0.00597255
 59:  -0.01397802  -0.00250102   0.00485879
 60:   0.00113998  -0.01456050   0.01919383
 61:  -0.01390670  -0.00852801  -0.00587218
 62:  -0.00776787   0.00629509  -0.02116262
 63:  -0.02178242  -0.02483656  -0.01350715
 64:   0.01384633   0.03283614  -0.00328246
 65:   0.02309145  -0.00416794  -0.00266847
 66:   0.00295703   0.00224050   0.02938592
 67:   0.00571743  -0.00582484   0.00451915
 68:   0.00905233   0.00430458   0.00680744
 69:  -0.01727498  -0.02451703   0.00245850
 70:   0.00899861   0.00361173   0.01268980
 71:  -0.00218044   0.02192336   0.01539569
 72:   0.00646624   0.00537791  -0.01442591
 73:  -0.00173637  -0.00136519   0.00083103
 74:  -0.00704256   0.00659833  -0.03132882
 75:  -0.01410511  -0.00297816   0.02840092
 76:   0.00786106   0.01539390  -0.00761950
 77:   0.00418350  -0.00357390  -0.01184374
 78:   0.02147843  -0.00606478  -0.02048169
 79:   0.05945331  -0.00440557   0.00305164
 80:  -0.00130023  -0.02049489  -0.01649528
 81:   0.00770673  -0.00496264  -0.00037570
 82:  -0.01842757  -0.01519830   0.00932854
 83:  -0.00115161   0.00651828  -0.00722169
 84:  -0.00627375   0.01785717   0.01870532
 85:  -0.01176197  -0.00376937  -0.01231552
 86:  -0.00330791   0.00279287   0.01274478
 87:  -0.00030538   0.00435334   0.00214522
 88:  -0.04296358   0.01665018  -0.01588218
 89:  -0.00244572  -0.00118851   0.01781648

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.263406
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1573.8 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.263504698701
-------------------------   --------------------


                            ***************************************
                            *     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  = (33.859453, 42.928712 33.460528)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.39737       0.35568      -0.10667
Nuclear contribution   :      0.44184      -0.48200       0.07230
                        -----------------------------------------
Total Dipole Moment    :      0.04446      -0.12632      -0.03437
                        -----------------------------------------
Magnitude (a.u.)       :      0.13826
Magnitude (Debye)      :      0.35142



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003532     0.002599     0.002202 
Rotational constants in MHz :   105.880314    77.927935    66.023275 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.023602     0.135255    -0.016251 
x,y,z [Debye]:     0.059993     0.343791    -0.041306 

 

                         *** 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  = (33.859453, 42.928712 33.460528)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.39608       0.35492      -0.10616
Nuclear contribution   :      0.44184      -0.48200       0.07230
                        -----------------------------------------
Total Dipole Moment    :      0.04576      -0.12708      -0.03386
                        -----------------------------------------
Magnitude (a.u.)       :      0.13925
Magnitude (Debye)      :      0.35394



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003532     0.002599     0.002202 
Rotational constants in MHz :   105.880314    77.927935    66.023275 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.024911     0.136076    -0.015898 
x,y,z [Debye]:     0.063320     0.345876    -0.040411 

 

                           *** 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  = (33.859453, 42.928712 33.460528)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.39065       0.35922      -0.09481
Nuclear contribution   :      0.44184      -0.48200       0.07230
                        -----------------------------------------
Total Dipole Moment    :      0.05119      -0.12278      -0.02251
                        -----------------------------------------
Magnitude (a.u.)       :      0.13491
Magnitude (Debye)      :      0.34292



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003532     0.002599     0.002202 
Rotational constants in MHz :   105.880314    77.927935    66.023275 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.036180     0.129149    -0.014602 
x,y,z [Debye]:     0.091963     0.328272    -0.037115 

 

Timings for individual modules:

Sum of individual times         ...     2084.594 sec (=  34.743 min)
GTO integral calculation        ...        6.889 sec (=   0.115 min)   0.3 %
SCF iterations                  ...      255.781 sec (=   4.263 min)  12.3 %
MP2 module                      ...     1821.924 sec (=  30.365 min)  87.4 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 51 seconds 84 msec
