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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

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

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

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


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

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


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  23.72  18.57  14.72  #1
| 14>   C  22.86  17.45  15.02  #2
| 15>   C  23.06  17.22  16.44  #3
| 16>   C  23.85  18.27  17.11  #4
| 17>   C  24.21  19.21  15.98  #5
| 18>   H  23.23  19.39  14.18  #6
| 19>   H  24.6  18.28  14.11  #7
| 20>   H  23.17  16.58  14.55  #8
| 21>   H  21.84  17.73  14.75  #9
| 22>   H  23.36  16.23  16.66  #10
| 23>   H  22.1  17.25  16.84  #11
| 24>   H  24.64  17.89  17.71  #12
| 25>   H  23.25  18.85  17.85  #13
| 26>   H  25.27  19.46  15.93  #14
| 27>   H  23.79  20.2  16.13  #15
| 28>   C  21.44  19  20.79  #16
| 29>   C  22.66  19.73  21.56  #17
| 30>   C  22.99  20.96  20.66  #18
| 31>   C  21.7  21.27  19.8  #19
| 32>   C  20.88  19.93  19.74  #20
| 33>   H  20.54  18.77  21.35  #21
| 34>   H  21.73  17.98  20.43  #22
| 35>   H  23.53  19.07  21.71  #23
| 36>   H  22.25  20.05  22.55  #24
| 37>   H  23.81  20.59  20.02  #25
| 38>   H  23.29  21.82  21.3  #26
| 39>   H  22.02  21.51  18.83  #27
| 40>   H  21.04  22.05  20.16  #28
| 41>   H  20.83  19.6  18.73  #29
| 42>   H  19.79  20.15  20.02  #30
| 43>   C  17.28  22.21  20.93  #31
| 44>   C  16.03  22.91  21.49  #32
| 45>   C  14.87  21.97  21.13  #33
| 46>   C  15.29  20.98  20  #34
| 47>   C  16.76  21.12  19.95  #35
| 48>   H  17.78  21.7  21.71  #36
| 49>   H  17.9  22.91  20.33  #37
| 50>   H  15.89  23.9  21.03  #38
| 51>   H  16.19  22.97  22.59  #39
| 52>   H  13.96  22.53  20.85  #40
| 53>   H  14.66  21.43  22.02  #41
| 54>   H  14.7  21.16  19.09  #42
| 55>   H  15.04  19.93  20.3  #43
| 56>   H  17  21.42  18.95  #44
| 57>   H  17.18  20.09  20.16  #45
| 58>   C  15.69  17.83  16.62  #46
| 59>   C  17.2  17.48  16.78  #47
| 60>   C  17.98  18.61  16.09  #48
| 61>   C  16.91  19.78  15.96  #49
| 62>   C  15.51  19.17  15.89  #50
| 63>   H  15.27  17.95  17.67  #51
| 64>   H  15.18  17.06  16.13  #52
| 65>   H  17.46  16.44  16.46  #53
| 66>   H  17.41  17.51  17.79  #54
| 67>   H  18.27  18.22  15.1  #55
| 68>   H  18.91  18.91  16.57  #56
| 69>   H  17.17  20.42  15.05  #57
| 70>   H  16.98  20.42  16.83  #58
| 71>   H  15.27  18.94  14.84  #59
| 72>   H  14.68  19.68  16.36  #60
| 73>   C  23.6  23.75  26.76  #61
| 74>   C  23.05  22.34  26.48  #62
| 75>   C  23.04  22.06  24.98  #63
| 76>   C  23.55  23.37  24.28  #64
| 77>   C  23.84  24.38  25.4  #65
| 78>   H  24.5  23.47  27.37  #66
| 79>   H  22.79  24.25  27.24  #67
| 80>   H  22.1  22.08  26.96  #68
| 81>   H  23.9  21.74  26.88  #69
| 82>   H  22.05  21.81  24.71  #70
| 83>   H  23.63  21.12  24.79  #71
| 84>   H  22.75  23.79  23.61  #72
| 85>   H  24.45  23.15  23.73  #73
| 86>   H  23.13  25.21  25.2  #74
| 87>   H  24.87  24.76  25.26  #75
| 88>   C  25  14.29  22.4  #76
| 89>   C  25.33  15.11  21.1  #77
| 90>   C  24.66  16.47  21.28  #78
| 91>   C  24.07  16.57  22.68  #79
| 92>   C  24.25  15.28  23.38  #80
| 93>   H  25.98  13.97  22.8  #81
| 94>   H  24.35  13.45  22.23  #82
| 95>   H  24.95  14.65  20.17  #83
| 96>   H  26.41  15.22  21.17  #84
| 97>   H  23.76  16.51  20.67  #85
| 98>   H  25.34  17.3  20.99  #86
| 99>   H  23  16.87  22.67  #87
|100>   H  24.56  17.43  23.16  #88
|101>   H  23.37  14.8  23.65  #89
|102>   H  24.88  15.44  24.23  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     23.720000   18.570000   14.720000
  C     22.860000   17.450000   15.020000
  C     23.060000   17.220000   16.440000
  C     23.850000   18.270000   17.110000
  C     24.210000   19.210000   15.980000
  H     23.230000   19.390000   14.180000
  H     24.600000   18.280000   14.110000
  H     23.170000   16.580000   14.550000
  H     21.840000   17.730000   14.750000
  H     23.360000   16.230000   16.660000
  H     22.100000   17.250000   16.840000
  H     24.640000   17.890000   17.710000
  H     23.250000   18.850000   17.850000
  H     25.270000   19.460000   15.930000
  H     23.790000   20.200000   16.130000
  C     21.440000   19.000000   20.790000
  C     22.660000   19.730000   21.560000
  C     22.990000   20.960000   20.660000
  C     21.700000   21.270000   19.800000
  C     20.880000   19.930000   19.740000
  H     20.540000   18.770000   21.350000
  H     21.730000   17.980000   20.430000
  H     23.530000   19.070000   21.710000
  H     22.250000   20.050000   22.550000
  H     23.810000   20.590000   20.020000
  H     23.290000   21.820000   21.300000
  H     22.020000   21.510000   18.830000
  H     21.040000   22.050000   20.160000
  H     20.830000   19.600000   18.730000
  H     19.790000   20.150000   20.020000
  C     17.280000   22.210000   20.930000
  C     16.030000   22.910000   21.490000
  C     14.870000   21.970000   21.130000
  C     15.290000   20.980000   20.000000
  C     16.760000   21.120000   19.950000
  H     17.780000   21.700000   21.710000
  H     17.900000   22.910000   20.330000
  H     15.890000   23.900000   21.030000
  H     16.190000   22.970000   22.590000
  H     13.960000   22.530000   20.850000
  H     14.660000   21.430000   22.020000
  H     14.700000   21.160000   19.090000
  H     15.040000   19.930000   20.300000
  H     17.000000   21.420000   18.950000
  H     17.180000   20.090000   20.160000
  C     15.690000   17.830000   16.620000
  C     17.200000   17.480000   16.780000
  C     17.980000   18.610000   16.090000
  C     16.910000   19.780000   15.960000
  C     15.510000   19.170000   15.890000
  H     15.270000   17.950000   17.670000
  H     15.180000   17.060000   16.130000
  H     17.460000   16.440000   16.460000
  H     17.410000   17.510000   17.790000
  H     18.270000   18.220000   15.100000
  H     18.910000   18.910000   16.570000
  H     17.170000   20.420000   15.050000
  H     16.980000   20.420000   16.830000
  H     15.270000   18.940000   14.840000
  H     14.680000   19.680000   16.360000
  C     23.600000   23.750000   26.760000
  C     23.050000   22.340000   26.480000
  C     23.040000   22.060000   24.980000
  C     23.550000   23.370000   24.280000
  C     23.840000   24.380000   25.400000
  H     24.500000   23.470000   27.370000
  H     22.790000   24.250000   27.240000
  H     22.100000   22.080000   26.960000
  H     23.900000   21.740000   26.880000
  H     22.050000   21.810000   24.710000
  H     23.630000   21.120000   24.790000
  H     22.750000   23.790000   23.610000
  H     24.450000   23.150000   23.730000
  H     23.130000   25.210000   25.200000
  H     24.870000   24.760000   25.260000
  C     25.000000   14.290000   22.400000
  C     25.330000   15.110000   21.100000
  C     24.660000   16.470000   21.280000
  C     24.070000   16.570000   22.680000
  C     24.250000   15.280000   23.380000
  H     25.980000   13.970000   22.800000
  H     24.350000   13.450000   22.230000
  H     24.950000   14.650000   20.170000
  H     26.410000   15.220000   21.170000
  H     23.760000   16.510000   20.670000
  H     25.340000   17.300000   20.990000
  H     23.000000   16.870000   22.670000
  H     24.560000   17.430000   23.160000
  H     23.370000   14.800000   23.650000
  H     24.880000   15.440000   24.230000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   44.824304   35.092214   27.816769
   1 C     6.0000    0    12.011   43.199139   32.975721   28.383687
   2 C     6.0000    0    12.011   43.577085   32.541084   31.067098
   3 C     6.0000    0    12.011   45.069968   34.525296   32.333214
   4 C     6.0000    0    12.011   45.750270   36.301639   30.197824
   5 H     1.0000    0     1.008   43.898338   36.641790   26.796317
   6 H     1.0000    0     1.008   46.487263   34.544194   26.664036
   7 H     1.0000    0     1.008   43.784955   31.331659   27.495515
   8 H     1.0000    0     1.008   41.271619   33.504844   27.873460
   9 H     1.0000    0     1.008   44.144002   30.670255   31.482837
  10 H     1.0000    0     1.008   41.762948   32.597776   31.822988
  11 H     1.0000    0     1.008   46.562852   33.807201   33.467050
  12 H     1.0000    0     1.008   43.936133   35.621338   33.731611
  13 H     1.0000    0     1.008   47.753379   36.774071   30.103337
  14 H     1.0000    0     1.008   44.956585   38.172468   30.481283
  15 C     6.0000    0    12.011   40.515728   35.904797   39.287406
  16 C     6.0000    0    12.011   42.821194   37.284297   40.742495
  17 C     6.0000    0    12.011   43.444804   39.608660   39.041742
  18 C     6.0000    0    12.011   41.007057   40.194475   37.416577
  19 C     6.0000    0    12.011   39.457482   37.662242   37.303194
  20 H     1.0000    0     1.008   38.814975   35.470160   40.345653
  21 H     1.0000    0     1.008   41.063749   33.977276   38.607105
  22 H     1.0000    0     1.008   44.465256   36.037077   41.025954
  23 H     1.0000    0     1.008   42.046406   37.889009   42.613324
  24 H     1.0000    0     1.008   44.994379   38.909461   37.832317
  25 H     1.0000    0     1.008   44.011722   41.233824   40.251167
  26 H     1.0000    0     1.008   41.611769   40.648009   35.583543
  27 H     1.0000    0     1.008   39.759838   41.668461   38.096879
  28 H     1.0000    0     1.008   39.362995   37.038632   35.394570
  29 H     1.0000    0     1.008   37.397680   38.077982   37.832317
  30 C     6.0000    0    12.011   32.654468   41.970817   39.551968
  31 C     6.0000    0    12.011   30.292310   43.293626   40.610215
  32 C     6.0000    0    12.011   28.100228   41.517283   39.929913
  33 C     6.0000    0    12.011   28.893913   39.646454   37.794523
  34 C     6.0000    0    12.011   31.671810   39.911016   37.700036
  35 H     1.0000    0     1.008   33.599331   41.007057   41.025954
  36 H     1.0000    0     1.008   33.826098   43.293626   38.418132
  37 H     1.0000    0     1.008   30.027748   45.164455   39.740941
  38 H     1.0000    0     1.008   30.594666   43.407009   42.688913
  39 H     1.0000    0     1.008   26.380577   42.575530   39.400790
  40 H     1.0000    0     1.008   27.703385   40.496831   41.611769
  41 H     1.0000    0     1.008   27.778974   39.986605   36.074872
  42 H     1.0000    0     1.008   28.421481   37.662242   38.361441
  43 H     1.0000    0     1.008   32.125344   40.477934   35.810310
  44 H     1.0000    0     1.008   32.465495   37.964598   38.096879
  45 C     6.0000    0    12.011   29.649803   33.693817   31.407248
  46 C     6.0000    0    12.011   32.503290   33.032413   31.709605
  47 C     6.0000    0    12.011   33.977276   35.167803   30.405693
  48 C     6.0000    0    12.011   31.955269   37.378783   30.160029
  49 C     6.0000    0    12.011   29.309652   36.226050   30.027748
  50 H     1.0000    0     1.008   28.856118   33.920584   33.391461
  51 H     1.0000    0     1.008   28.686043   32.238728   30.481283
  52 H     1.0000    0     1.008   32.994618   31.067098   31.104892
  53 H     1.0000    0     1.008   32.900132   33.089105   33.618228
  54 H     1.0000    0     1.008   34.525296   34.430810   28.534865
  55 H     1.0000    0     1.008   35.734721   35.734721   31.312762
  56 H     1.0000    0     1.008   32.446598   38.588208   28.440378
  57 H     1.0000    0     1.008   32.087550   38.588208   31.804091
  58 H     1.0000    0     1.008   28.856118   35.791413   28.043536
  59 H     1.0000    0     1.008   27.741180   37.189810   30.915920
  60 C     6.0000    0    12.011   44.597537   44.880996   50.569071
  61 C     6.0000    0    12.011   43.558187   42.216482   50.039948
  62 C     6.0000    0    12.011   43.539290   41.687359   47.205359
  63 C     6.0000    0    12.011   44.503050   44.162900   45.882551
  64 C     6.0000    0    12.011   45.051071   46.071523   47.999044
  65 H     1.0000    0     1.008   46.298290   44.351872   51.721804
  66 H     1.0000    0     1.008   43.066859   45.825859   51.476140
  67 H     1.0000    0     1.008   41.762948   41.725153   50.947017
  68 H     1.0000    0     1.008   45.164455   41.082646   50.795838
  69 H     1.0000    0     1.008   41.668461   41.214927   46.695133
  70 H     1.0000    0     1.008   44.654229   39.911016   46.846311
  71 H     1.0000    0     1.008   42.991270   44.956585   44.616434
  72 H     1.0000    0     1.008   46.203804   43.747160   44.843201
  73 H     1.0000    0     1.008   43.709365   47.639996   47.621099
  74 H     1.0000    0     1.008   46.997489   46.789619   47.734482
  75 C     6.0000    0    12.011   47.243153   27.004186   42.329865
  76 C     6.0000    0    12.011   47.866763   28.553762   39.873221
  77 C     6.0000    0    12.011   46.600646   31.123789   40.213372
  78 C     6.0000    0    12.011   45.485708   31.312762   42.858989
  79 C     6.0000    0    12.011   45.825859   28.875015   44.181797
  80 H     1.0000    0     1.008   49.095085   26.399474   43.085756
  81 H     1.0000    0     1.008   46.014831   25.416817   42.008612
  82 H     1.0000    0     1.008   47.148667   27.684488   38.115776
  83 H     1.0000    0     1.008   49.907667   28.761632   40.005502
  84 H     1.0000    0     1.008   44.899893   31.199378   39.060639
  85 H     1.0000    0     1.008   47.885660   32.692262   39.665352
  86 H     1.0000    0     1.008   43.463701   31.879680   42.840091
  87 H     1.0000    0     1.008   46.411674   32.937927   43.766057
  88 H     1.0000    0     1.008   44.162900   27.967947   44.692023
  89 H     1.0000    0     1.008   47.016386   29.177372   45.788064

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.443606594609     0.00000000     0.00000000
 C      2   1   0     1.452342934709   104.12349727     0.00000000
 C      3   2   1     1.474957626510   113.90082688     8.93764051
 C      1   2   3     1.495760676044   110.61337631   347.70919869
 H      1   2   3     1.097314904665   114.58302817   230.62318479
 H      1   2   3     1.109324118551   112.58368013   109.11999610
 H      2   1   3     1.036291464792   112.26418314   246.22975473
 H      2   1   3     1.091650127101   107.83248691   121.75353712
 H      3   2   1     1.057591603598   112.99767301   235.53657037
 H      3   2   1     1.040432602334   104.13839084   125.61276886
 H      4   3   2     1.062308806327   113.59237539   229.04834107
 H      4   3   2     1.115347479488   112.54717603   113.51613141
 H      5   1   2     1.090229333673   112.20936041   136.98339497
 H      5   1   2     1.085817664251   112.31969103   248.69957972
 C     13   4   3     3.455748833466   150.31742982    64.58125471
 C     16  13   4     1.616848786993    91.69325103   103.93134430
 C     17  16  13     1.559422970204   103.94215900    53.67056273
 C     18  17  16     1.581075583266   107.21246545    22.34578220
 C     16  13   4     1.510297983843    68.25138601   214.21845192
 H     16  13   4     1.084665847162   149.83984602   286.95028403
 H     16  13   4     1.119866063420    63.34231229   350.46892226
 H     17  16  13     1.102270384252   112.95590404   291.35351638
 H     17  16  13     1.118302284716   105.91144328   171.02432641
 H     18  17  16     1.104038042823   103.14384188   265.25024479
 H     18  17  16     1.113193604006   109.54662534   144.58011620
 H     19  18  17     1.049237818609   107.38964747   220.79752073
 H     19  18  17     1.083328205116   117.22526948    97.56443016
 H     20  16  13     1.063719887940   119.11166088    40.57489855
 H     20  16  13     1.146690891217   107.50777687   158.72175205
 C     30  20  16     3.372209957876   152.95051527   116.95772744
 C     31  30  20     1.538213249195   168.84050315   211.69713176
 C     32  31  30     1.535838533180   104.47220718   309.87543537
 C     33  32  31     1.559935896119   110.78545229   341.80937362
 C     34  33  32     1.477497884939   103.42982383    13.57769004
 H     31  30  20     1.057591603598    63.41971512   264.82566456
 H     31  30  20     1.111035552986    79.85086287    30.80150751
 H     32  31  36     1.100590750461   111.13431478   140.83202493
 H     32  31  36     1.113193604006   105.51388777    18.60809507
 H     33  32  31     1.104581368664   111.79963010   217.30544547
 H     33  32  31     1.061979284167   105.31513211   100.38785357
 H     34  33  32     1.099363452185   110.56124021   244.66866255
 H     34  33  32     1.120267825120   109.92340130   129.45098978
 H     35  34  33     1.071260939267   106.32129998   238.08190373
 H     35  34  33     1.131989399244   106.06035226   120.80840714
 C     42  34  33     4.262616567321   103.12604447   189.87881010
 C     46  42  34     1.558268269586   109.93942294   321.78143246
 C     47  46  42     1.536684743205   106.29563090   288.88730293
 C     48  47  46     1.590817399955   103.65728142    17.06766413
 C     49  48  47     1.528724958912   109.04095822   332.49562588
 H     46  42  34     1.137233485261    45.31445382    55.81054520
 H     46  42  34     1.045514227545   137.19130066   123.21729563
 H     47  46  42     1.118749301676   113.86808156   160.02615128
 H     47  46  42     1.032036821049   106.92590179    44.46648817
 H     48  47  46     1.102859918575   106.05150085   259.72831270
 H     48  47  46     1.088714838697   115.99238101   142.90614586
 H     49  48  47     1.142497264767   108.90595207   208.41132989
 H     49  48  47     1.082312339392   109.00877610    91.85991396
 H     50  49  48     1.101362792181   109.05929310   272.28650464
 H     50  49  48     1.081619156635   119.65054570   144.16709721
 C     24  17  16     5.765119252886   138.09620449   198.19217803
 C     61  24  17     1.539155612666    36.44194977   219.40106684
 C     62  61  24     1.525942331807   110.44221796     2.25278130
 C     63  62  61     1.570413958165   106.43758596   357.64264590
 C     61  24  17     1.517926216916    69.45857022    41.11008235
 H     61  24  17     1.122719911643   115.11388928   289.32784650
 H     61  24  17     1.066067540074   116.86481192   142.87465664
 H     62  61  24     1.095673308975   116.58456771   232.33422290
 H     62  61  24     1.114674840480    98.93616680   112.03141499
 H     63  62  61     1.056172334423   107.50988104   236.50006293
 H     63  62  61     1.125966251714   108.39875546   124.06281845
 H     64  63  62     1.124855546281   110.24267366   241.90805665
 H     64  63  62     1.077450694928   109.17645453   119.11836210
 H     65  61  24     1.110405331399   111.74708997   112.18835454
 H     65  61  24     1.106752004742   113.76484914   235.34643446
 C     23  17  16     5.048306646788   144.62383840   329.79258244
 C     76  23  17     1.572036895241    56.92096596   112.52658619
 C     77  76  23     1.526728528587   105.96399477   357.79966686
 C     78  77  76     1.522530787866   109.69280145     6.04665787
 C     79  78  77     1.478681845429   109.31888144   355.89221739
 H     76  23  17     1.105802875742   125.55631312   198.03874951
 H     76  23  17     1.075639344762   122.81053528    13.72519681
 H     77  76  23     1.104943437466   113.99615940   238.41279051
 H     77  76  23     1.087841900278   102.00152349   112.65005587
 H     78  77  76     1.087979779224   109.24881002   256.07039446
 H     78  77  76     1.111485492483   111.46627843   135.03413323
 H     79  78  77     1.111305538545   112.49269967   232.21091312
 H     79  78  77     1.100045453606   106.25810726   120.44778129
 H     80  79  78     1.038123306742   115.04358441   242.31474211
 H     80  79  78     1.070046727952   108.49778364   117.06074669

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.728021108935     0.00000000     0.00000000
 C      2   1   0     2.744530399136   104.12349727     0.00000000
 C      3   2   1     2.787265973242   113.90082688     8.93764051
 C      1   2   3     2.826578039612   110.61337631   347.70919869
 H      1   2   3     2.073624652487   114.58302817   230.62318479
 H      1   2   3     2.096318777816   112.58368013   109.11999610
 H      2   1   3     1.958307063376   112.26418314   246.22975473
 H      2   1   3     2.062919774282   107.83248691   121.75353712
 H      3   2   1     1.998558492334   112.99767301   235.53657037
 H      3   2   1     1.966132679215   104.13839084   125.61276886
 H      4   3   2     2.007472713611   113.59237539   229.04834107
 H      4   3   2     2.107701280391   112.54717603   113.51613141
 H      5   1   2     2.060234863808   112.20936041   136.98339497
 H      5   1   2     2.051898016809   112.31969103   248.69957972
 C     13   4   3     6.530418882868   150.31742982    64.58125471
 C     16  13   4     3.055401407379    91.69325103   103.93134430
 C     17  16  13     2.946882340632   103.94215900    53.67056273
 C     18  17  16     2.987799849403   107.21246545    22.34578220
 C     16  13   4     2.854049570077    68.25138601   214.21845192
 H     16  13   4     2.049721397954   149.83984602   286.95028403
 H     16  13   4     2.116240166536    63.34231229   350.46892226
 H     17  16  13     2.082989151769   112.95590404   291.35351638
 H     17  16  13     2.113285053051   105.91144328   171.02432641
 H     18  17  16     2.086329542366   103.14384188   265.25024479
 H     18  17  16     2.103631045604   109.54662534   144.58011620
 H     19  18  17     1.982772126525   107.38964747   220.79752073
 H     19  18  17     2.047193620822   117.22526948    97.56443016
 H     20  16  13     2.010139271413   119.11166088    40.57489855
 H     20  16  13     2.166931744662   107.50777687   158.72175205
 C     30  20  16     6.372553286468   152.95051527   116.95772744
 C     31  30  20     2.906801776548   168.84050315   211.69713176
 C     32  31  30     2.902314213633   104.47220718   309.87543537
 C     33  32  31     2.947851630138   110.78545229   341.80937362
 C     34  33  32     2.792066365983   103.42982383    13.57769004
 H     31  30  20     1.998558492334    63.41971512   264.82566456
 H     31  30  20     2.099552920194    79.85086287    30.80150751
 H     32  31  36     2.079815103898   111.13431478   140.83202493
 H     32  31  36     2.103631045604   105.51388777    18.60809507
 H     33  32  31     2.087356279407   111.79963010   217.30544547
 H     33  32  31     2.006850006973   105.31513211   100.38785357
 H     34  33  32     2.077495846272   110.56124021   244.66866255
 H     34  33  32     2.116999386121   109.92340130   129.45098978
 H     35  34  33     2.024389793183   106.32129998   238.08190373
 H     35  34  33     2.139149951073   106.06035226   120.80840714
 C     42  34  33     8.055177926152   103.12604447   189.87881010
 C     46  42  34     2.944700272698   109.93942294   321.78143246
 C     47  46  42     2.903913318833   106.29563090   288.88730293
 C     48  47  46     3.006209214992   103.65728142    17.06766413
 C     49  48  47     2.888871506433   109.04095822   332.49562588
 H     46  42  34     2.149059837469    45.31445382    55.81054520
 H     46  42  34     1.975735559179   137.19130066   123.21729563
 H     47  46  42     2.114129792683   113.86808156   160.02615128
 H     47  46  42     1.950266951904   106.92590179    44.46648817
 H     48  47  46     2.084103210186   106.05150085   259.72831270
 H     48  47  46     2.057372883074   115.99238101   142.90614586
 H     49  48  47     2.159006939164   108.90595207   208.41132989
 H     49  48  47     2.045273912814   109.00877610    91.85991396
 H     50  49  48     2.081274051312   109.05929310   272.28650464
 H     50  49  48     2.043963987243   119.65054570   144.16709721
 C     24  17  16    10.894496517352   138.09620449   198.19217803
 C     61  24  17     2.908582585426    36.44194977   219.40106684
 C     62  61  24     2.883613103272   110.44221796     2.25278130
 C     63  62  61     2.967652297819   106.43758596   357.64264590
 C     61  24  17     2.868464841470    69.45857022    41.11008235
 H     61  24  17     2.121633158106   115.11388928   289.32784650
 H     61  24  17     2.014575691003   116.86481192   142.87465664
 H     62  61  24     2.070522486210   116.58456771   232.33422290
 H     62  61  24     2.106430176880    98.93616680   112.03141499
 H     63  62  61     1.995876462283   107.50988104   236.50006293
 H     63  62  61     2.127767851778   108.39875546   124.06281845
 H     64  63  62     2.125668922694   110.24267366   241.90805665
 H     64  63  62     2.036086736216   109.17645453   119.11836210
 H     65  61  24     2.098361973991   111.74708997   112.18835454
 H     65  61  24     2.091458187130   113.76484914   235.34643446
 C     23  17  16     9.539917002483   144.62383840   329.79258244
 C     76  23  17     2.970719204426    56.92096596   112.52658619
 C     77  76  23     2.885098799873   105.96399477   357.79966686
 C     78  77  76     2.877166219530   109.69280145     6.04665787
 C     79  78  77     2.794303727061   109.31888144   355.89221739
 H     76  23  17     2.089664593256   125.55631312   198.03874951
 H     76  23  17     2.032663780471   122.81053528    13.72519681
 H     77  76  23     2.088040490285   113.99615940   238.41279051
 H     77  76  23     2.055723268530   102.00152349   112.65005587
 H     78  77  76     2.055983821977   109.24881002   256.07039446
 H     78  77  76     2.100403182619   111.46627843   135.03413323
 H     79  78  77     2.100063118959   112.49269967   232.21091312
 H     79  78  77     2.078784642181   106.25810726   120.44778129
 H     80  79  78     1.961768742982   115.04358441   242.31474211
 H     80  79  78     2.022095266327   108.49778364   117.06074669

---------------------
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 (  0.6 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     74628
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    135815
          la=0 lb=0:  26265 shell pairs
          la=1 lb=0:  23708 shell pairs
          la=1 lb=1:   5400 shell pairs
          la=2 lb=0:   8511 shell pairs
          la=2 lb=1:   3795 shell pairs
          la=2 lb=2:    683 shell pairs
          la=3 lb=0:   3884 shell pairs
          la=3 lb=1:   1697 shell pairs
          la=3 lb=2:    560 shell pairs
          la=3 lb=3:    125 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=   2820.329785978437 Eh

SHARK setup successfully completed in   2.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 110.4 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            ....   2820.3297859784 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 7.441e-05
Time for diagonalization                   ...    0.255 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.263 sec
Total time needed                          ...    0.529 sec

Time for model grid setup =    0.961 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 (   1.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.8 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46996
Total number of batches                      ...      792
Average number of points per batch           ...       59
Average number of grid points per atom       ...      522
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                  ...    95765
Total number of batches                      ...     1540
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1064
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                  ...   206499
Total number of batches                      ...     3268
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2294
UseSFitting                                  ... on

Time for X-Grid setup             =    4.300 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3497029071   0.000000000000 0.03578862  0.00042867  0.2330522 0.7000
  1  -1170.0125335985  -0.662830691480 0.02856319  0.00034323  0.1628369 0.7000
                               ***Turning on DIIS***
  2  -1170.4024955748  -0.389961976300 0.02063251  0.00022730  0.1207045 0.7000
  3  -1174.7926166553  -4.390121080502 0.05051216  0.00048810  0.0890706 0.0000
  4  -1170.9596608155   3.832955839866 0.00600584  0.00009344  0.0080465 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  -1171.22892661  -0.2692657907  0.001095  0.001095  0.002591  0.000040
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19817703   0.0307495752  0.000480  0.000578  0.002338  0.000035
  7  -1171.19831196  -0.0001349256  0.000152  0.000295  0.000985  0.000014
  8  -1171.19833290  -0.0000209441  0.000052  0.000051  0.000270  0.000004
  9  -1171.19833418  -0.0000012783  0.000012  0.000014  0.000046  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.679498339 Eh
New exchange energy                            =   -177.679519311 Eh
Exchange energy change after final integration =     -0.000020972 Eh
Total energy after final integration           =  -1171.198355153 Eh
Final COS-X integration done in                =    38.363 sec

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

Total Energy       :        -1171.19835515 Eh          -31869.92748 eV

Components:
Nuclear Repulsion  :         2820.32978598 Eh           76745.07512 eV
Electronic Energy  :        -3991.52814113 Eh         -108615.00260 eV
One Electron Energy:        -7193.48054949 Eh         -195744.55721 eV
Two Electron Energy:         3201.95240836 Eh           87129.55461 eV
Max COSX asymmetry :            0.00000617 Eh               0.00017 eV

Virial components:
Potential Energy   :        -2342.42954536 Eh          -63740.74845 eV
Kinetic Energy     :         1171.23119021 Eh           31870.82097 eV
Virial Ratio       :            1.99997197


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

  Last Energy change         ...   -1.6194e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.8874e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.7243e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.1624e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.1355e-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     -11.219276      -305.2920 
   1   2.0000     -11.219189      -305.2897 
   2   2.0000     -11.217952      -305.2560 
   3   2.0000     -11.215432      -305.1874 
   4   2.0000     -11.214383      -305.1589 
   5   2.0000     -11.214066      -305.1502 
   6   2.0000     -11.212295      -305.1021 
   7   2.0000     -11.211262      -305.0739 
   8   2.0000     -11.210986      -305.0664 
   9   2.0000     -11.210969      -305.0660 
  10   2.0000     -11.210944      -305.0653 
  11   2.0000     -11.210845      -305.0626 
  12   2.0000     -11.210446      -305.0518 
  13   2.0000     -11.208891      -305.0094 
  14   2.0000     -11.208549      -305.0001 
  15   2.0000     -11.207100      -304.9607 
  16   2.0000     -11.206831      -304.9534 
  17   2.0000     -11.206682      -304.9493 
  18   2.0000     -11.206592      -304.9469 
  19   2.0000     -11.206482      -304.9439 
  20   2.0000     -11.205296      -304.9116 
  21   2.0000     -11.204656      -304.8942 
  22   2.0000     -11.204180      -304.8812 
  23   2.0000     -11.203404      -304.8601 
  24   2.0000     -11.197598      -304.7021 
  25   2.0000     -11.197199      -304.6913 
  26   2.0000     -11.196857      -304.6820 
  27   2.0000     -11.195128      -304.6349 
  28   2.0000     -11.185913      -304.3842 
  29   2.0000     -11.180061      -304.2249 
  30   2.0000      -1.143331       -31.1116 
  31   2.0000      -1.114159       -30.3178 
  32   2.0000      -1.109707       -30.1967 
  33   2.0000      -1.108753       -30.1707 
  34   2.0000      -1.104253       -30.0482 
  35   2.0000      -1.091061       -29.6893 
  36   2.0000      -0.979364       -26.6499 
  37   2.0000      -0.974291       -26.5118 
  38   2.0000      -0.970842       -26.4180 
  39   2.0000      -0.967218       -26.3193 
  40   2.0000      -0.964672       -26.2501 
  41   2.0000      -0.963048       -26.2059 
  42   2.0000      -0.958700       -26.0875 
  43   2.0000      -0.957481       -26.0544 
  44   2.0000      -0.956103       -26.0169 
  45   2.0000      -0.954700       -25.9787 
  46   2.0000      -0.947279       -25.7768 
  47   2.0000      -0.943263       -25.6675 
  48   2.0000      -0.777685       -21.1619 
  49   2.0000      -0.777134       -21.1469 
  50   2.0000      -0.772860       -21.0306 
  51   2.0000      -0.769735       -20.9456 
  52   2.0000      -0.769084       -20.9278 
  53   2.0000      -0.766314       -20.8525 
  54   2.0000      -0.764523       -20.8037 
  55   2.0000      -0.763616       -20.7790 
  56   2.0000      -0.762110       -20.7381 
  57   2.0000      -0.760532       -20.6951 
  58   2.0000      -0.759766       -20.6743 
  59   2.0000      -0.753476       -20.5031 
  60   2.0000      -0.673131       -18.3168 
  61   2.0000      -0.665419       -18.1070 
  62   2.0000      -0.664660       -18.0863 
  63   2.0000      -0.663395       -18.0519 
  64   2.0000      -0.662393       -18.0246 
  65   2.0000      -0.651261       -17.7217 
  66   2.0000      -0.647183       -17.6107 
  67   2.0000      -0.634852       -17.2752 
  68   2.0000      -0.633746       -17.2451 
  69   2.0000      -0.631964       -17.1966 
  70   2.0000      -0.628372       -17.0989 
  71   2.0000      -0.623188       -16.9578 
  72   2.0000      -0.585275       -15.9261 
  73   2.0000      -0.584191       -15.8966 
  74   2.0000      -0.582365       -15.8470 
  75   2.0000      -0.577226       -15.7071 
  76   2.0000      -0.574919       -15.6443 
  77   2.0000      -0.574751       -15.6398 
  78   2.0000      -0.573452       -15.6044 
  79   2.0000      -0.570773       -15.5315 
  80   2.0000      -0.570403       -15.5215 
  81   2.0000      -0.568765       -15.4769 
  82   2.0000      -0.562318       -15.3015 
  83   2.0000      -0.559589       -15.2272 
  84   2.0000      -0.500765       -13.6265 
  85   2.0000      -0.493731       -13.4351 
  86   2.0000      -0.492934       -13.4134 
  87   2.0000      -0.491992       -13.3878 
  88   2.0000      -0.487583       -13.2678 
  89   2.0000      -0.483149       -13.1472 
  90   2.0000      -0.481153       -13.0929 
  91   2.0000      -0.473517       -12.8850 
  92   2.0000      -0.471132       -12.8201 
  93   2.0000      -0.470619       -12.8062 
  94   2.0000      -0.467100       -12.7104 
  95   2.0000      -0.465726       -12.6730 
  96   2.0000      -0.464781       -12.6473 
  97   2.0000      -0.464572       -12.6417 
  98   2.0000      -0.463934       -12.6243 
  99   2.0000      -0.461077       -12.5466 
 100   2.0000      -0.460290       -12.5251 
 101   2.0000      -0.458858       -12.4862 
 102   2.0000      -0.457899       -12.4601 
 103   2.0000      -0.454940       -12.3795 
 104   2.0000      -0.452019       -12.3001 
 105   2.0000      -0.451390       -12.2829 
 106   2.0000      -0.451313       -12.2809 
 107   2.0000      -0.450523       -12.2594 
 108   2.0000      -0.449535       -12.2325 
 109   2.0000      -0.448714       -12.2101 
 110   2.0000      -0.448064       -12.1925 
 111   2.0000      -0.446775       -12.1574 
 112   2.0000      -0.442034       -12.0284 
 113   2.0000      -0.437658       -11.9093 
 114   2.0000      -0.436125       -11.8676 
 115   2.0000      -0.431000       -11.7281 
 116   2.0000      -0.428869       -11.6701 
 117   2.0000      -0.428394       -11.6572 
 118   2.0000      -0.426142       -11.5959 
 119   2.0000      -0.425292       -11.5728 
 120   0.0000       0.103925         2.8279 
 121   0.0000       0.117231         3.1900 
 122   0.0000       0.118718         3.2305 
 123   0.0000       0.126823         3.4510 
 124   0.0000       0.132444         3.6040 
 125   0.0000       0.139792         3.8039 
 126   0.0000       0.145173         3.9503 
 127   0.0000       0.146678         3.9913 
 128   0.0000       0.151101         4.1117 
 129   0.0000       0.155618         4.2346 
 130   0.0000       0.158914         4.3243 
 131   0.0000       0.159157         4.3309 
 132   0.0000       0.163736         4.4555 
 133   0.0000       0.167756         4.5649 
 134   0.0000       0.171394         4.6639 
 135   0.0000       0.175220         4.7680 
 136   0.0000       0.177657         4.8343 
 137   0.0000       0.181614         4.9420 
 138   0.0000       0.184112         5.0100 
 139   0.0000       0.185501         5.0477 
 140   0.0000       0.187692         5.1073 
 141   0.0000       0.188816         5.1380 
 142   0.0000       0.191862         5.2208 
 143   0.0000       0.194974         5.3055 
 144   0.0000       0.198534         5.4024 
 145   0.0000       0.199381         5.4254 
 146   0.0000       0.201531         5.4839 
 147   0.0000       0.202592         5.5128 
 148   0.0000       0.205087         5.5807 
 149   0.0000       0.206443         5.6176 
 150   0.0000       0.209847         5.7102 
 151   0.0000       0.215331         5.8595 
 152   0.0000       0.217030         5.9057 
 153   0.0000       0.219769         5.9802 
 154   0.0000       0.220540         6.0012 
 155   0.0000       0.227457         6.1894 
 156   0.0000       0.233222         6.3463 
 157   0.0000       0.236087         6.4243 
 158   0.0000       0.237867         6.4727 
 159   0.0000       0.239885         6.5276 
 160   0.0000       0.242721         6.6048 
 161   0.0000       0.247071         6.7231 
 162   0.0000       0.253992         6.9115 
 163   0.0000       0.254437         6.9236 
 164   0.0000       0.256793         6.9877 
 165   0.0000       0.261382         7.1126 
 166   0.0000       0.265686         7.2297 
 167   0.0000       0.267512         7.2794 
 168   0.0000       0.268808         7.3146 
 169   0.0000       0.271594         7.3904 
 170   0.0000       0.273647         7.4463 
 171   0.0000       0.274999         7.4831 
 172   0.0000       0.276066         7.5121 
 173   0.0000       0.278065         7.5665 
 174   0.0000       0.279264         7.5991 
 175   0.0000       0.281274         7.6539 
 176   0.0000       0.284122         7.7314 
 177   0.0000       0.287416         7.8210 
 178   0.0000       0.290280         7.8989 
 179   0.0000       0.291435         7.9304 
 180   0.0000       0.293798         7.9946 
 181   0.0000       0.295817         8.0496 
 182   0.0000       0.297232         8.0881 
 183   0.0000       0.299066         8.1380 
 184   0.0000       0.299953         8.1621 
 185   0.0000       0.302703         8.2370 
 186   0.0000       0.308939         8.4067 
 187   0.0000       0.310884         8.4596 
 188   0.0000       0.313308         8.5256 
 189   0.0000       0.317936         8.6515 
 190   0.0000       0.320839         8.7305 
 191   0.0000       0.323752         8.8097 
 192   0.0000       0.327439         8.9101 
 193   0.0000       0.329826         8.9750 
 194   0.0000       0.331366         9.0169 
 195   0.0000       0.333063         9.0631 
 196   0.0000       0.335375         9.1260 
 197   0.0000       0.338699         9.2165 
 198   0.0000       0.341166         9.2836 
 199   0.0000       0.342789         9.3278 
 200   0.0000       0.345238         9.3944 
 201   0.0000       0.346937         9.4406 
 202   0.0000       0.352169         9.5830 
 203   0.0000       0.353363         9.6155 
 204   0.0000       0.355318         9.6687 
 205   0.0000       0.356792         9.7088 
 206   0.0000       0.360909         9.8208 
 207   0.0000       0.364908         9.9296 
 208   0.0000       0.366910         9.9841 
 209   0.0000       0.367585        10.0025 
 210   0.0000       0.369242        10.0476 
 211   0.0000       0.375097        10.2069 
 212   0.0000       0.376606        10.2480 
 213   0.0000       0.379748        10.3335 
 214   0.0000       0.382755        10.4153 
 215   0.0000       0.383747        10.4423 
 216   0.0000       0.387842        10.5537 
 217   0.0000       0.392041        10.6680 
 218   0.0000       0.394733        10.7412 
 219   0.0000       0.396986        10.8025 
 220   0.0000       0.399612        10.8740 
 221   0.0000       0.400422        10.8960 
 222   0.0000       0.404054        10.9949 
 223   0.0000       0.406779        11.0690 
 224   0.0000       0.411860        11.2073 
 225   0.0000       0.413657        11.2562 
 226   0.0000       0.415428        11.3044 
 227   0.0000       0.422773        11.5042 
 228   0.0000       0.425013        11.5652 
 229   0.0000       0.433782        11.8038 
 230   0.0000       0.439771        11.9668 
 231   0.0000       0.441451        12.0125 
 232   0.0000       0.446450        12.1485 
 233   0.0000       0.455417        12.3925 
 234   0.0000       0.456008        12.4086 
 235   0.0000       0.459270        12.4974 
 236   0.0000       0.462105        12.5745 
 237   0.0000       0.466400        12.6914 
 238   0.0000       0.468410        12.7461 
 239   0.0000       0.475257        12.9324 
 240   0.0000       0.478214        13.0129 
 241   0.0000       0.482551        13.1309 
 242   0.0000       0.487891        13.2762 
 243   0.0000       0.494294        13.4504 
 244   0.0000       0.494926        13.4676 
 245   0.0000       0.497329        13.5330 
 246   0.0000       0.500800        13.6275 
 247   0.0000       0.503458        13.6998 
 248   0.0000       0.506305        13.7773 
 249   0.0000       0.513160        13.9638 
 250   0.0000       0.517355        14.0779 
 251   0.0000       0.518274        14.1030 
 252   0.0000       0.521432        14.1889 
 253   0.0000       0.526988        14.3401 
 254   0.0000       0.529313        14.4033 
 255   0.0000       0.531279        14.4568 
 256   0.0000       0.533662        14.5217 
 257   0.0000       0.535769        14.5790 
 258   0.0000       0.538042        14.6409 
 259   0.0000       0.542057        14.7501 
 260   0.0000       0.543019        14.7763 
 261   0.0000       0.545212        14.8360 
 262   0.0000       0.549977        14.9656 
 263   0.0000       0.552375        15.0309 
 264   0.0000       0.552629        15.0378 
 265   0.0000       0.554233        15.0814 
 266   0.0000       0.558122        15.1873 
 267   0.0000       0.559199        15.2166 
 268   0.0000       0.561775        15.2867 
 269   0.0000       0.564907        15.3719 
 270   0.0000       0.566597        15.4179 
 271   0.0000       0.567752        15.4493 
 272   0.0000       0.568908        15.4808 
 273   0.0000       0.570983        15.5372 
 274   0.0000       0.573098        15.5948 
 275   0.0000       0.575892        15.6708 
 276   0.0000       0.579082        15.7576 
 277   0.0000       0.581287        15.8176 
 278   0.0000       0.582927        15.8622 
 279   0.0000       0.584898        15.9159 
 280   0.0000       0.586623        15.9628 
 281   0.0000       0.588933        16.0257 
 282   0.0000       0.592274        16.1166 
 283   0.0000       0.593918        16.1613 
 284   0.0000       0.595491        16.2041 
 285   0.0000       0.597441        16.2572 
 286   0.0000       0.598955        16.2984 
 287   0.0000       0.600712        16.3462 
 288   0.0000       0.604263        16.4428 
 289   0.0000       0.605227        16.4691 
 290   0.0000       0.607570        16.5328 
 291   0.0000       0.609467        16.5844 
 292   0.0000       0.611253        16.6330 
 293   0.0000       0.612849        16.6765 
 294   0.0000       0.613923        16.7057 
 295   0.0000       0.615654        16.7528 
 296   0.0000       0.618990        16.8436 
 297   0.0000       0.620286        16.8789 
 298   0.0000       0.622226        16.9316 
 299   0.0000       0.623035        16.9536 
 300   0.0000       0.625909        17.0319 
 301   0.0000       0.626839        17.0572 
 302   0.0000       0.629406        17.1270 
 303   0.0000       0.630780        17.1644 
 304   0.0000       0.633124        17.2282 
 305   0.0000       0.634779        17.2732 
 306   0.0000       0.637789        17.3551 
 307   0.0000       0.638611        17.3775 
 308   0.0000       0.639723        17.4078 
 309   0.0000       0.644682        17.5427 
 310   0.0000       0.647529        17.6202 
 311   0.0000       0.648238        17.6395 
 312   0.0000       0.649022        17.6608 
 313   0.0000       0.653124        17.7724 
 314   0.0000       0.656760        17.8714 
 315   0.0000       0.659748        17.9527 
 316   0.0000       0.662991        18.0409 
 317   0.0000       0.664020        18.0689 
 318   0.0000       0.666004        18.1229 
 319   0.0000       0.670619        18.2485 
 320   0.0000       0.675198        18.3731 
 321   0.0000       0.676336        18.4040 
 322   0.0000       0.677331        18.4311 
 323   0.0000       0.682976        18.5847 
 324   0.0000       0.684755        18.6331 
 325   0.0000       0.689731        18.7685 
 326   0.0000       0.693688        18.8762 
 327   0.0000       0.693982        18.8842 
 328   0.0000       0.696170        18.9437 
 329   0.0000       0.700559        19.0632 
 330   0.0000       0.701776        19.0963 
 331   0.0000       0.704442        19.1689 
 332   0.0000       0.708609        19.2822 
 333   0.0000       0.713510        19.4156 
 334   0.0000       0.716631        19.5005 
 335   0.0000       0.721182        19.6244 
 336   0.0000       0.722777        19.6678 
 337   0.0000       0.726065        19.7572 
 338   0.0000       0.728636        19.8272 
 339   0.0000       0.732959        19.9448 
 340   0.0000       0.735825        20.0228 
 341   0.0000       0.737407        20.0659 
 342   0.0000       0.739719        20.1288 
 343   0.0000       0.741856        20.1869 
 344   0.0000       0.743860        20.2415 
 345   0.0000       0.746861        20.3231 
 346   0.0000       0.747966        20.3532 
 347   0.0000       0.750272        20.4159 
 348   0.0000       0.755972        20.5710 
 349   0.0000       0.756716        20.5913 
 350   0.0000       0.761351        20.7174 
 351   0.0000       0.767558        20.8863 
 352   0.0000       0.769414        20.9368 
 353   0.0000       0.770809        20.9748 
 354   0.0000       0.776456        21.1284 
 355   0.0000       0.781353        21.2617 
 356   0.0000       0.783958        21.3326 
 357   0.0000       0.791219        21.5302 
 358   0.0000       0.801152        21.8005 
 359   0.0000       0.802643        21.8410 
 360   0.0000       0.806050        21.9337 
 361   0.0000       0.807278        21.9672 
 362   0.0000       0.814085        22.1524 
 363   0.0000       0.824963        22.4484 
 364   0.0000       0.827803        22.5257 
 365   0.0000       0.830047        22.5867 
 366   0.0000       0.833187        22.6722 
 367   0.0000       0.837557        22.7911 
 368   0.0000       0.841510        22.8986 
 369   0.0000       0.852231        23.1904 
 370   0.0000       0.855192        23.2710 
 371   0.0000       0.857757        23.3408 
 372   0.0000       0.861031        23.4298 
 373   0.0000       0.867184        23.5973 
 374   0.0000       0.870965        23.7002 
 375   0.0000       0.874649        23.8004 
 376   0.0000       0.878223        23.8977 
 377   0.0000       0.880735        23.9660 
 378   0.0000       0.883333        24.0367 
 379   0.0000       0.891999        24.2725 
 380   0.0000       0.896358        24.3911 
 381   0.0000       0.900242        24.4968 
 382   0.0000       0.904096        24.6017 
 383   0.0000       0.909473        24.7480 
 384   0.0000       0.915103        24.9012 
 385   0.0000       0.923302        25.1243 
 386   0.0000       0.927655        25.2428 
 387   0.0000       0.934128        25.4189 
 388   0.0000       0.937225        25.5032 
 389   0.0000       0.940944        25.6044 
 390   0.0000       0.943139        25.6641 
 391   0.0000       0.955374        25.9970 
 392   0.0000       0.956662        26.0321 
 393   0.0000       0.963103        26.2074 
 394   0.0000       0.979571        26.6555 
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 1148   0.0000       4.520305       123.0037 
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 1197   0.0000       4.858189       132.1980 
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 1208   0.0000       5.016212       136.4981 
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 1210   0.0000       5.047394       137.3466 
 1211   0.0000       5.052512       137.4858 
 1212   0.0000       5.065133       137.8293 
 1213   0.0000       5.067648       137.8977 
 1214   0.0000       5.084854       138.3659 
 1215   0.0000       5.093897       138.6120 
 1216   0.0000       5.106460       138.9539 
 1217   0.0000       5.128108       139.5429 
 1218   0.0000       5.129727       139.5870 
 1219   0.0000       5.136047       139.7589 
 1220   0.0000       5.143953       139.9741 
 1221   0.0000       5.146806       140.0517 
 1222   0.0000       5.160845       140.4337 
 1223   0.0000       5.200045       141.5004 
 1224   0.0000       5.207276       141.6972 
 1225   0.0000       5.211525       141.8128 
 1226   0.0000       5.218893       142.0133 
 1227   0.0000       5.223555       142.1402 
 1228   0.0000       5.224346       142.1617 
 1229   0.0000       5.228566       142.2765 
 1230   0.0000       5.244688       142.7152 
 1231   0.0000       5.249554       142.8476 
 1232   0.0000       5.250854       142.8830 
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 1234   0.0000       5.273932       143.5110 
 1235   0.0000       5.277290       143.6024 
 1236   0.0000       5.286521       143.8536 
 1237   0.0000       5.291342       143.9847 
 1238   0.0000       5.303206       144.3076 
 1239   0.0000       5.308721       144.4576 
 1240   0.0000       5.318562       144.7254 
 1241   0.0000       5.324977       144.9000 
 1242   0.0000       5.331116       145.0670 
 1243   0.0000       5.337328       145.2361 
 1244   0.0000       5.345585       145.4608 
 1245   0.0000       5.350503       145.5946 
 1246   0.0000       5.353256       145.6695 
 1247   0.0000       5.372461       146.1921 
 1248   0.0000       5.390656       146.6872 
 1249   0.0000       5.397127       146.8633 
 1250   0.0000       5.401735       146.9887 
 1251   0.0000       5.419167       147.4630 
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 1254   0.0000       5.436966       147.9474 
 1255   0.0000       5.438598       147.9918 
 1256   0.0000       5.451275       148.3367 
 1257   0.0000       5.470842       148.8692 
 1258   0.0000       5.476004       149.0097 
 1259   0.0000       5.585567       151.9910 
 1260   0.0000      23.241547       632.4346 
 1261   0.0000      23.290303       633.7614 
 1262   0.0000      23.306854       634.2117 
 1263   0.0000      23.339832       635.1091 
 1264   0.0000      23.355359       635.5316 
 1265   0.0000      23.387921       636.4177 
 1266   0.0000      23.530462       640.2964 
 1267   0.0000      23.550731       640.8480 
 1268   0.0000      23.565094       641.2388 
 1269   0.0000      23.566649       641.2811 
 1270   0.0000      23.587335       641.8440 
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 1276   0.0000      23.637343       643.2048 
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 1279   0.0000      23.656922       643.7376 
 1280   0.0000      23.673848       644.1982 
 1281   0.0000      23.680411       644.3767 
 1282   0.0000      23.689312       644.6190 
 1283   0.0000      23.699687       644.9013 
 1284   0.0000      23.732167       645.7851 
 1285   0.0000      23.734640       645.8524 
 1286   0.0000      23.775005       646.9508 
 1287   0.0000      23.791186       647.3911 
 1288   0.0000      23.866035       649.4278 
 1289   0.0000      24.000361       653.0830 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.154351
   1 C :   -0.106578
   2 C :   -0.161971
   3 C :   -0.132543
   4 C :   -0.165973
   5 H :    0.071575
   6 H :    0.074418
   7 H :    0.066354
   8 H :    0.074338
   9 H :    0.080404
  10 H :    0.073300
  11 H :    0.087939
  12 H :    0.035642
  13 H :    0.076393
  14 H :    0.077169
  15 C :   -0.223807
  16 C :   -0.178593
  17 C :   -0.129736
  18 C :   -0.196192
  19 C :   -0.112709
  20 H :    0.089443
  21 H :    0.082193
  22 H :    0.089743
  23 H :    0.084381
  24 H :    0.087819
  25 H :    0.091990
  26 H :    0.077601
  27 H :    0.097319
  28 H :    0.085904
  29 H :    0.056338
  30 C :   -0.168569
  31 C :   -0.144938
  32 C :   -0.145244
  33 C :   -0.193536
  34 C :   -0.149790
  35 H :    0.081842
  36 H :    0.087035
  37 H :    0.083230
  38 H :    0.079693
  39 H :    0.080433
  40 H :    0.079860
  41 H :    0.091354
  42 H :    0.075412
  43 H :    0.063476
  44 H :    0.081969
  45 C :   -0.179125
  46 C :   -0.163251
  47 C :   -0.173903
  48 C :   -0.129110
  49 C :   -0.153179
  50 H :    0.070820
  51 H :    0.086715
  52 H :    0.090179
  53 H :    0.073144
  54 H :    0.075713
  55 H :    0.086850
  56 H :    0.084305
  57 H :    0.060526
  58 H :    0.073687
  59 H :    0.095665
  60 C :   -0.152349
  61 C :   -0.122242
  62 C :   -0.217950
  63 C :   -0.168298
  64 C :   -0.151716
  65 H :    0.092104
  66 H :    0.075087
  67 H :    0.089678
  68 H :    0.058115
  69 H :    0.076439
  70 H :    0.090545
  71 H :    0.082921
  72 H :    0.083600
  73 H :    0.080275
  74 H :    0.084303
  75 C :   -0.195518
  76 C :   -0.122182
  77 C :   -0.176221
  78 C :   -0.210158
  79 C :   -0.096895
  80 H :    0.079433
  81 H :    0.082460
  82 H :    0.088751
  83 H :    0.074462
  84 H :    0.064487
  85 H :    0.088117
  86 H :    0.090329
  87 H :    0.074325
  88 H :    0.081317
  89 H :    0.077709
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.258571
   1 C :   -0.256242
   2 C :   -0.258817
   3 C :   -0.239233
   4 C :   -0.242100
   5 H :    0.129558
   6 H :    0.129930
   7 H :    0.126158
   8 H :    0.132971
   9 H :    0.122145
  10 H :    0.129300
  11 H :    0.117646
  12 H :    0.130443
  13 H :    0.121232
  14 H :    0.120008
  15 C :   -0.250102
  16 C :   -0.227701
  17 C :   -0.235644
  18 C :   -0.223711
  19 C :   -0.252283
  20 H :    0.121596
  21 H :    0.117094
  22 H :    0.121107
  23 H :    0.122482
  24 H :    0.124792
  25 H :    0.123110
  26 H :    0.110858
  27 H :    0.116168
  28 H :    0.109212
  29 H :    0.129125
  30 C :   -0.233198
  31 C :   -0.242336
  32 C :   -0.236193
  33 C :   -0.254580
  34 C :   -0.264414
  35 H :    0.117105
  36 H :    0.127246
  37 H :    0.121332
  38 H :    0.126733
  39 H :    0.120214
  40 H :    0.118739
  41 H :    0.119431
  42 H :    0.126273
  43 H :    0.120962
  44 H :    0.128965
  45 C :   -0.234014
  46 C :   -0.241677
  47 C :   -0.231213
  48 C :   -0.235739
  49 C :   -0.245561
  50 H :    0.126750
  51 H :    0.108918
  52 H :    0.120753
  53 H :    0.109888
  54 H :    0.121040
  55 H :    0.114500
  56 H :    0.124188
  57 H :    0.117531
  58 H :    0.124776
  59 H :    0.120196
  60 C :   -0.248723
  61 C :   -0.252295
  62 C :   -0.249213
  63 C :   -0.236340
  64 C :   -0.251231
  65 H :    0.134920
  66 H :    0.123253
  67 H :    0.117017
  68 H :    0.129439
  69 H :    0.110847
  70 H :    0.124394
  71 H :    0.125548
  72 H :    0.117091
  73 H :    0.128523
  74 H :    0.124330
  75 C :   -0.219004
  76 C :   -0.238938
  77 C :   -0.257217
  78 C :   -0.270042
  79 C :   -0.236709
  80 H :    0.119793
  81 H :    0.112137
  82 H :    0.123633
  83 H :    0.123922
  84 H :    0.126670
  85 H :    0.121967
  86 H :    0.127964
  87 H :    0.123963
  88 H :    0.113623
  89 H :    0.123534

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.744009  s :     2.744009
      pz      :     0.988015  p :     3.000206
      px      :     1.005664
      py      :     1.006527
      dz2     :     0.065825  d :     0.462858
      dxz     :     0.106083
      dyz     :     0.122357
      dx2y2   :     0.086053
      dxy     :     0.082540
      f0      :     0.010382  f :     0.051499
      f+1     :     0.004952
      f-1     :     0.007592
      f+2     :     0.007159
      f-2     :     0.007918
      f+3     :     0.005307
      f-3     :     0.008189
  1 C s       :     2.723939  s :     2.723939
      pz      :     1.011561  p :     3.014528
      px      :     0.996346
      py      :     1.006621
      dz2     :     0.095154  d :     0.462126
      dxz     :     0.088898
      dyz     :     0.114199
      dx2y2   :     0.103668
      dxy     :     0.060208
      f0      :     0.009780  f :     0.055649
      f+1     :     0.011834
      f-1     :     0.008458
      f+2     :     0.005386
      f-2     :     0.007397
      f+3     :     0.005713
      f-3     :     0.007081
  2 C s       :     2.722127  s :     2.722127
      pz      :     1.012092  p :     3.013781
      px      :     1.008949
      py      :     0.992740
      dz2     :     0.109813  d :     0.469512
      dxz     :     0.104291
      dyz     :     0.105777
      dx2y2   :     0.097360
      dxy     :     0.052272
      f0      :     0.007493  f :     0.053397
      f+1     :     0.008352
      f-1     :     0.013782
      f+2     :     0.008978
      f-2     :     0.005195
      f+3     :     0.006098
      f-3     :     0.003499
  3 C s       :     2.747627  s :     2.747627
      pz      :     0.988949  p :     3.017801
      px      :     1.016350
      py      :     1.012502
      dz2     :     0.063980  d :     0.426579
      dxz     :     0.102424
      dyz     :     0.113413
      dx2y2   :     0.068872
      dxy     :     0.077889
      f0      :     0.007512  f :     0.047226
      f+1     :     0.004991
      f-1     :     0.009938
      f+2     :     0.005617
      f-2     :     0.007513
      f+3     :     0.003173
      f-3     :     0.008483
  4 C s       :     2.753806  s :     2.753806
      pz      :     1.009323  p :     3.010952
      px      :     1.009259
      py      :     0.992370
      dz2     :     0.117992  d :     0.431378
      dxz     :     0.070092
      dyz     :     0.095440
      dx2y2   :     0.085391
      dxy     :     0.062463
      f0      :     0.007573  f :     0.045964
      f+1     :     0.008834
      f-1     :     0.007964
      f+2     :     0.006455
      f-2     :     0.008167
      f+3     :     0.005054
      f-3     :     0.001916
  5 H s       :     0.814582  s :     0.814582
      pz      :     0.016878  p :     0.055860
      px      :     0.015724
      py      :     0.023258
  6 H s       :     0.816079  s :     0.816079
      pz      :     0.017304  p :     0.053991
      px      :     0.024267
      py      :     0.012420
  7 H s       :     0.808327  s :     0.808327
      pz      :     0.019836  p :     0.065514
      px      :     0.017002
      py      :     0.028676
  8 H s       :     0.811387  s :     0.811387
      pz      :     0.012668  p :     0.055642
      px      :     0.029315
      py      :     0.013658
  9 H s       :     0.815461  s :     0.815461
      pz      :     0.014554  p :     0.062394
      px      :     0.016966
      py      :     0.030873
 10 H s       :     0.804480  s :     0.804480
      pz      :     0.018970  p :     0.066220
      px      :     0.031038
      py      :     0.016212
 11 H s       :     0.819415  s :     0.819415
      pz      :     0.020280  p :     0.062939
      px      :     0.026132
      py      :     0.016527
 12 H s       :     0.815822  s :     0.815822
      pz      :     0.019141  p :     0.053735
      px      :     0.017796
      py      :     0.016798
 13 H s       :     0.820544  s :     0.820544
      pz      :     0.012143  p :     0.058224
      px      :     0.032340
      py      :     0.013741
 14 H s       :     0.821279  s :     0.821279
      pz      :     0.012478  p :     0.058712
      px      :     0.017124
      py      :     0.029110
 15 C s       :     2.785862  s :     2.785862
      pz      :     1.031268  p :     3.037847
      px      :     1.003417
      py      :     1.003162
      dz2     :     0.062265  d :     0.388354
      dxz     :     0.091220
      dyz     :     0.071839
      dx2y2   :     0.089983
      dxy     :     0.073046
      f0      :     0.006931  f :     0.038039
      f+1     :     0.003641
      f-1     :     0.004576
      f+2     :     0.006694
      f-2     :     0.004958
      f+3     :     0.005287
      f-3     :     0.005953
 16 C s       :     2.802287  s :     2.802287
      pz      :     1.015788  p :     3.028316
      px      :     1.000818
      py      :     1.011710
      dz2     :     0.080956  d :     0.362339
      dxz     :     0.062723
      dyz     :     0.068855
      dx2y2   :     0.056129
      dxy     :     0.093674
      f0      :     0.002561  f :     0.034758
      f+1     :     0.005180
      f-1     :     0.006006
      f+2     :     0.006194
      f-2     :     0.005304
      f+3     :     0.003733
      f-3     :     0.005781
 17 C s       :     2.794392  s :     2.794392
      pz      :     1.013212  p :     3.028112
      px      :     1.005852
      py      :     1.009048
      dz2     :     0.047117  d :     0.376339
      dxz     :     0.093736
      dyz     :     0.091015
      dx2y2   :     0.076173
      dxy     :     0.068298
      f0      :     0.005455  f :     0.036801
      f+1     :     0.004542
      f-1     :     0.005052
      f+2     :     0.005100
      f-2     :     0.005643
      f+3     :     0.005634
      f-3     :     0.005376
 18 C s       :     2.781998  s :     2.781998
      pz      :     1.023105  p :     3.035067
      px      :     1.002580
      py      :     1.009383
      dz2     :     0.072048  d :     0.369946
      dxz     :     0.066757
      dyz     :     0.058169
      dx2y2   :     0.070105
      dxy     :     0.102868
      f0      :     0.004160  f :     0.036700
      f+1     :     0.005615
      f-1     :     0.003368
      f+2     :     0.004247
      f-2     :     0.006158
      f+3     :     0.006055
      f-3     :     0.007098
 19 C s       :     2.777620  s :     2.777620
      pz      :     1.023138  p :     3.028786
      px      :     0.994758
      py      :     1.010890
      dz2     :     0.106705  d :     0.404747
      dxz     :     0.040414
      dyz     :     0.085042
      dx2y2   :     0.097685
      dxy     :     0.074901
      f0      :     0.005405  f :     0.041130
      f+1     :     0.003908
      f-1     :     0.006971
      f+2     :     0.005594
      f-2     :     0.007118
      f+3     :     0.005617
      f-3     :     0.006518
 20 H s       :     0.816975  s :     0.816975
      pz      :     0.018572  p :     0.061429
      px      :     0.028441
      py      :     0.014416
 21 H s       :     0.827453  s :     0.827453
      pz      :     0.013876  p :     0.055452
      px      :     0.012812
      py      :     0.028764
 22 H s       :     0.819819  s :     0.819819
      pz      :     0.011961  p :     0.059074
      px      :     0.026450
      py      :     0.020663
 23 H s       :     0.821766  s :     0.821766
      pz      :     0.028203  p :     0.055752
      px      :     0.014487
      py      :     0.013062
 24 H s       :     0.817791  s :     0.817791
      pz      :     0.018989  p :     0.057417
      px      :     0.023506
      py      :     0.014921
 25 H s       :     0.820621  s :     0.820621
      pz      :     0.019344  p :     0.056269
      px      :     0.012232
      py      :     0.024692
 26 H s       :     0.822772  s :     0.822772
      pz      :     0.033387  p :     0.066370
      px      :     0.017036
      py      :     0.015947
 27 H s       :     0.823170  s :     0.823170
      pz      :     0.015293  p :     0.060662
      px      :     0.021184
      py      :     0.024185
 28 H s       :     0.826643  s :     0.826643
      pz      :     0.033857  p :     0.064145
      px      :     0.014451
      py      :     0.015837
 29 H s       :     0.820920  s :     0.820920
      pz      :     0.011145  p :     0.049955
      px      :     0.028059
      py      :     0.010752
 30 C s       :     2.777633  s :     2.777633
      pz      :     1.010724  p :     3.026639
      px      :     1.009778
      py      :     1.006136
      dz2     :     0.054634  d :     0.388172
      dxz     :     0.089503
      dyz     :     0.089714
      dx2y2   :     0.060808
      dxy     :     0.093512
      f0      :     0.004682  f :     0.040754
      f+1     :     0.005614
      f-1     :     0.006573
      f+2     :     0.004398
      f-2     :     0.006419
      f+3     :     0.007594
      f-3     :     0.005474
 31 C s       :     2.780618  s :     2.780618
      pz      :     1.003535  p :     3.023904
      px      :     1.011170
      py      :     1.009198
      dz2     :     0.089540  d :     0.396322
      dxz     :     0.064854
      dyz     :     0.050196
      dx2y2   :     0.103824
      dxy     :     0.087908
      f0      :     0.005605  f :     0.041493
      f+1     :     0.004384
      f-1     :     0.001843
      f+2     :     0.006296
      f-2     :     0.008377
      f+3     :     0.008440
      f-3     :     0.006548
 32 C s       :     2.775334  s :     2.775334
      pz      :     1.013207  p :     3.021981
      px      :     0.997154
      py      :     1.011620
      dz2     :     0.078538  d :     0.398899
      dxz     :     0.060560
      dyz     :     0.091505
      dx2y2   :     0.073684
      dxy     :     0.094613
      f0      :     0.004500  f :     0.039980
      f+1     :     0.005227
      f-1     :     0.006792
      f+2     :     0.005103
      f-2     :     0.005873
      f+3     :     0.005398
      f-3     :     0.007087
 33 C s       :     2.771654  s :     2.771654
      pz      :     1.003917  p :     3.024193
      px      :     1.025697
      py      :     0.994579
      dz2     :     0.077273  d :     0.414733
      dxz     :     0.109966
      dyz     :     0.045810
      dx2y2   :     0.100158
      dxy     :     0.081526
      f0      :     0.005168  f :     0.044000
      f+1     :     0.006493
      f-1     :     0.004544
      f+2     :     0.008474
      f-2     :     0.004278
      f+3     :     0.005323
      f-3     :     0.009720
 34 C s       :     2.767530  s :     2.767530
      pz      :     1.008261  p :     3.027711
      px      :     1.028647
      py      :     0.990802
      dz2     :     0.092550  d :     0.424362
      dxz     :     0.084639
      dyz     :     0.047305
      dx2y2   :     0.093458
      dxy     :     0.106410
      f0      :     0.005240  f :     0.044812
      f+1     :     0.005119
      f-1     :     0.005584
      f+2     :     0.008772
      f-2     :     0.004294
      f+3     :     0.007486
      f-3     :     0.008316
 35 H s       :     0.818563  s :     0.818563
      pz      :     0.025932  p :     0.064332
      px      :     0.018592
      py      :     0.019809
 36 H s       :     0.817263  s :     0.817263
      pz      :     0.018066  p :     0.055491
      px      :     0.017608
      py      :     0.019816
 37 H s       :     0.821733  s :     0.821733
      pz      :     0.015659  p :     0.056935
      px      :     0.012143
      py      :     0.029132
 38 H s       :     0.818172  s :     0.818172
      pz      :     0.032254  p :     0.055095
      px      :     0.012194
      py      :     0.010647
 39 H s       :     0.823519  s :     0.823519
      pz      :     0.013059  p :     0.056267
      px      :     0.026088
      py      :     0.017120
 40 H s       :     0.817466  s :     0.817466
      pz      :     0.028980  p :     0.063795
      px      :     0.015284
      py      :     0.019531
 41 H s       :     0.823166  s :     0.823166
      pz      :     0.026780  p :     0.057403
      px      :     0.017658
      py      :     0.012966
 42 H s       :     0.820325  s :     0.820325
      pz      :     0.012894  p :     0.053401
      px      :     0.011638
      py      :     0.028870
 43 H s       :     0.817212  s :     0.817212
      pz      :     0.031901  p :     0.061826
      px      :     0.015011
      py      :     0.014914
 44 H s       :     0.819367  s :     0.819367
      pz      :     0.010940  p :     0.051668
      px      :     0.012986
      py      :     0.027742
 45 C s       :     2.776489  s :     2.776489
      pz      :     1.007402  p :     3.017333
      px      :     0.997467
      py      :     1.012463
      dz2     :     0.075780  d :     0.399962
      dxz     :     0.078378
      dyz     :     0.058194
      dx2y2   :     0.083984
      dxy     :     0.103627
      f0      :     0.004388  f :     0.040230
      f+1     :     0.004846
      f-1     :     0.005108
      f+2     :     0.005573
      f-2     :     0.005439
      f+3     :     0.008931
      f-3     :     0.005945
 46 C s       :     2.771722  s :     2.771722
      pz      :     1.035097  p :     3.035125
      px      :     1.001750
      py      :     0.998277
      dz2     :     0.096400  d :     0.394757
      dxz     :     0.066382
      dyz     :     0.038310
      dx2y2   :     0.110739
      dxy     :     0.082926
      f0      :     0.005809  f :     0.040073
      f+1     :     0.004584
      f-1     :     0.003071
      f+2     :     0.006597
      f-2     :     0.005015
      f+3     :     0.006060
      f-3     :     0.008938
 47 C s       :     2.786357  s :     2.786357
      pz      :     1.025806  p :     3.026634
      px      :     0.997200
      py      :     1.003628
      dz2     :     0.069155  d :     0.380871
      dxz     :     0.064096
      dyz     :     0.069622
      dx2y2   :     0.083657
      dxy     :     0.094341
      f0      :     0.003688  f :     0.037352
      f+1     :     0.002692
      f-1     :     0.006695
      f+2     :     0.003957
      f-2     :     0.005516
      f+3     :     0.005908
      f-3     :     0.008896
 48 C s       :     2.788120  s :     2.788120
      pz      :     1.017968  p :     3.017538
      px      :     1.003531
      py      :     0.996039
      dz2     :     0.043503  d :     0.392765
      dxz     :     0.055886
      dyz     :     0.103052
      dx2y2   :     0.090997
      dxy     :     0.099327
      f0      :     0.003698  f :     0.037316
      f+1     :     0.003518
      f-1     :     0.004465
      f+2     :     0.004504
      f-2     :     0.004811
      f+3     :     0.009166
      f-3     :     0.007153
 49 C s       :     2.773342  s :     2.773342
      pz      :     1.013703  p :     3.032369
      px      :     1.004938
      py      :     1.013728
      dz2     :     0.087263  d :     0.398344
      dxz     :     0.064529
      dyz     :     0.062542
      dx2y2   :     0.084874
      dxy     :     0.099136
      f0      :     0.004991  f :     0.041506
      f+1     :     0.002585
      f-1     :     0.005875
      f+2     :     0.005550
      f-2     :     0.006596
      f+3     :     0.008952
      f-3     :     0.006955
 50 H s       :     0.822152  s :     0.822152
      pz      :     0.027728  p :     0.051098
      px      :     0.012811
      py      :     0.010559
 51 H s       :     0.824573  s :     0.824573
      pz      :     0.019856  p :     0.066508
      px      :     0.019900
      py      :     0.026753
 52 H s       :     0.824866  s :     0.824866
      pz      :     0.013311  p :     0.054381
      px      :     0.011701
      py      :     0.029369
 53 H s       :     0.820900  s :     0.820900
      pz      :     0.035913  p :     0.069213
      px      :     0.017039
      py      :     0.016260
 54 H s       :     0.821797  s :     0.821797
      pz      :     0.029237  p :     0.057163
      px      :     0.012895
      py      :     0.015031
 55 H s       :     0.825571  s :     0.825571
      pz      :     0.017470  p :     0.059929
      px      :     0.028759
      py      :     0.013700
 56 H s       :     0.824853  s :     0.824853
      pz      :     0.023854  p :     0.050959
      px      :     0.010593
      py      :     0.016512
 57 H s       :     0.821291  s :     0.821291
      pz      :     0.027815  p :     0.061179
      px      :     0.012799
      py      :     0.020565
 58 H s       :     0.818720  s :     0.818720
      pz      :     0.031010  p :     0.056504
      px      :     0.012029
      py      :     0.013465
 59 H s       :     0.819460  s :     0.819460
      pz      :     0.017362  p :     0.060343
      px      :     0.025367
      py      :     0.017615
 60 C s       :     2.774870  s :     2.774870
      pz      :     1.010637  p :     3.030172
      px      :     1.009352
      py      :     1.010183
      dz2     :     0.068040  d :     0.400198
      dxz     :     0.094635
      dyz     :     0.090495
      dx2y2   :     0.070468
      dxy     :     0.076560
      f0      :     0.010132  f :     0.043483
      f+1     :     0.003083
      f-1     :     0.007703
      f+2     :     0.004908
      f-2     :     0.005094
      f+3     :     0.004070
      f-3     :     0.008494
 61 C s       :     2.778505  s :     2.778505
      pz      :     1.008502  p :     3.017375
      px      :     1.005192
      py      :     1.003681
      dz2     :     0.083538  d :     0.412997
      dxz     :     0.088936
      dyz     :     0.098505
      dx2y2   :     0.060104
      dxy     :     0.081914
      f0      :     0.008479  f :     0.043419
      f+1     :     0.005641
      f-1     :     0.008010
      f+2     :     0.004560
      f-2     :     0.006315
      f+3     :     0.004085
      f-3     :     0.006328
 62 C s       :     2.779096  s :     2.779096
      pz      :     1.018135  p :     3.036415
      px      :     1.026622
      py      :     0.991658
      dz2     :     0.101761  d :     0.393453
      dxz     :     0.068451
      dyz     :     0.088948
      dx2y2   :     0.064502
      dxy     :     0.069790
      f0      :     0.005872  f :     0.040248
      f+1     :     0.007727
      f-1     :     0.010334
      f+2     :     0.005021
      f-2     :     0.003722
      f+3     :     0.004738
      f-3     :     0.002834
 63 C s       :     2.786071  s :     2.786071
      pz      :     1.005998  p :     3.025298
      px      :     1.017630
      py      :     1.001670
      dz2     :     0.053076  d :     0.385508
      dxz     :     0.097197
      dyz     :     0.096108
      dx2y2   :     0.072266
      dxy     :     0.066860
      f0      :     0.007118  f :     0.039463
      f+1     :     0.002120
      f-1     :     0.008936
      f+2     :     0.005297
      f-2     :     0.005642
      f+3     :     0.004105
      f-3     :     0.006245
 64 C s       :     2.776230  s :     2.776230
      pz      :     1.013286  p :     3.023035
      px      :     1.009878
      py      :     0.999871
      dz2     :     0.119429  d :     0.409584
      dxz     :     0.063404
      dyz     :     0.099761
      dx2y2   :     0.044486
      dxy     :     0.082504
      f0      :     0.006768  f :     0.042382
      f+1     :     0.008381
      f-1     :     0.007671
      f+2     :     0.006948
      f-2     :     0.006602
      f+3     :     0.003067
      f-3     :     0.002945
 65 H s       :     0.810673  s :     0.810673
      pz      :     0.016412  p :     0.054407
      px      :     0.024210
      py      :     0.013785
 66 H s       :     0.813383  s :     0.813383
      pz      :     0.016927  p :     0.063364
      px      :     0.027033
      py      :     0.019404
 67 H s       :     0.824894  s :     0.824894
      pz      :     0.016073  p :     0.058088
      px      :     0.028683
      py      :     0.013333
 68 H s       :     0.815582  s :     0.815582
      pz      :     0.013844  p :     0.054979
      px      :     0.023284
      py      :     0.017852
 69 H s       :     0.824163  s :     0.824163
      pz      :     0.016115  p :     0.064989
      px      :     0.033586
      py      :     0.015289
 70 H s       :     0.822068  s :     0.822068
      pz      :     0.011116  p :     0.053538
      px      :     0.016956
      py      :     0.025466
 71 H s       :     0.821059  s :     0.821059
      pz      :     0.017919  p :     0.053393
      px      :     0.021918
      py      :     0.013556
 72 H s       :     0.821690  s :     0.821690
      pz      :     0.018280  p :     0.061219
      px      :     0.028726
      py      :     0.014213
 73 H s       :     0.816220  s :     0.816220
      pz      :     0.011964  p :     0.055257
      px      :     0.020305
      py      :     0.022987
 74 H s       :     0.819784  s :     0.819784
      pz      :     0.011497  p :     0.055886
      px      :     0.030340
      py      :     0.014049
 75 C s       :     2.792074  s :     2.792074
      pz      :     0.999671  p :     3.020139
      px      :     1.014606
      py      :     1.005862
      dz2     :     0.084631  d :     0.369615
      dxz     :     0.071822
      dyz     :     0.078902
      dx2y2   :     0.049804
      dxy     :     0.084457
      f0      :     0.006840  f :     0.037176
      f+1     :     0.003728
      f-1     :     0.006493
      f+2     :     0.007627
      f-2     :     0.004691
      f+3     :     0.004290
      f-3     :     0.003508
 76 C s       :     2.782959  s :     2.782959
      pz      :     1.000070  p :     3.028876
      px      :     1.015930
      py      :     1.012876
      dz2     :     0.089895  d :     0.386743
      dxz     :     0.038886
      dyz     :     0.100587
      dx2y2   :     0.097923
      dxy     :     0.059452
      f0      :     0.005738  f :     0.040361
      f+1     :     0.005897
      f-1     :     0.006298
      f+2     :     0.003529
      f-2     :     0.007642
      f+3     :     0.005850
      f-3     :     0.005406
 77 C s       :     2.772015  s :     2.772015
      pz      :     1.012851  p :     3.029987
      px      :     1.009289
      py      :     1.007847
      dz2     :     0.078412  d :     0.412296
      dxz     :     0.097929
      dyz     :     0.082904
      dx2y2   :     0.069433
      dxy     :     0.083616
      f0      :     0.007508  f :     0.042920
      f+1     :     0.004191
      f-1     :     0.008052
      f+2     :     0.008695
      f-2     :     0.004148
      f+3     :     0.004531
      f-3     :     0.005794
 78 C s       :     2.761245  s :     2.761245
      pz      :     1.012346  p :     3.027459
      px      :     1.001515
      py      :     1.013599
      dz2     :     0.103271  d :     0.435331
      dxz     :     0.065415
      dyz     :     0.107141
      dx2y2   :     0.083484
      dxy     :     0.076021
      f0      :     0.007646  f :     0.046006
      f+1     :     0.006913
      f-1     :     0.009000
      f+2     :     0.004315
      f-2     :     0.008202
      f+3     :     0.006230
      f-3     :     0.003701
 79 C s       :     2.757942  s :     2.757942
      pz      :     1.002739  p :     3.032360
      px      :     1.016425
      py      :     1.013196
      dz2     :     0.071620  d :     0.403207
      dxz     :     0.075802
      dyz     :     0.091096
      dx2y2   :     0.073644
      dxy     :     0.091045
      f0      :     0.004029  f :     0.043201
      f+1     :     0.004856
      f-1     :     0.009749
      f+2     :     0.006698
      f-2     :     0.005540
      f+3     :     0.004460
      f-3     :     0.007869
 80 H s       :     0.823394  s :     0.823394
      pz      :     0.014588  p :     0.056813
      px      :     0.029043
      py      :     0.013183
 81 H s       :     0.825885  s :     0.825885
      pz      :     0.013859  p :     0.061978
      px      :     0.021542
      py      :     0.026577
 82 H s       :     0.819568  s :     0.819568
      pz      :     0.027324  p :     0.056799
      px      :     0.014057
      py      :     0.015418
 83 H s       :     0.816721  s :     0.816721
      pz      :     0.012794  p :     0.059357
      px      :     0.033577
      py      :     0.012985
 84 H s       :     0.813784  s :     0.813784
      pz      :     0.019670  p :     0.059545
      px      :     0.027488
      py      :     0.012387
 85 H s       :     0.822962  s :     0.822962
      pz      :     0.012580  p :     0.055071
      px      :     0.019367
      py      :     0.023125
 86 H s       :     0.817139  s :     0.817139
      pz      :     0.011150  p :     0.054897
      px      :     0.031100
      py      :     0.012647
 87 H s       :     0.819312  s :     0.819312
      pz      :     0.016018  p :     0.056726
      px      :     0.016914
      py      :     0.023794
 88 H s       :     0.819306  s :     0.819306
      pz      :     0.016886  p :     0.067071
      px      :     0.030507
      py      :     0.019679
 89 H s       :     0.814999  s :     0.814999
      pz      :     0.026123  p :     0.061466
      px      :     0.021240
      py      :     0.014104


                      *****************************
                      * 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      6.1544     6.0000    -0.1544     3.8953     3.8953     0.0000
  1 C      6.1066     6.0000    -0.1066     3.9307     3.9307     0.0000
  2 C      6.1620     6.0000    -0.1620     3.9264     3.9264     0.0000
  3 C      6.1325     6.0000    -0.1325     3.8802     3.8802    -0.0000
  4 C      6.1660     6.0000    -0.1660     3.9065     3.9065    -0.0000
  5 H      0.9284     1.0000     0.0716     0.9772     0.9772     0.0000
  6 H      0.9256     1.0000     0.0744     0.9724     0.9724     0.0000
  7 H      0.9336     1.0000     0.0664     0.9852     0.9852     0.0000
  8 H      0.9257     1.0000     0.0743     0.9750     0.9750     0.0000
  9 H      0.9196     1.0000     0.0804     0.9763     0.9763     0.0000
 10 H      0.9267     1.0000     0.0733     0.9698     0.9698     0.0000
 11 H      0.9121     1.0000     0.0879     0.9793     0.9793    -0.0000
 12 H      0.9644     1.0000     0.0356     0.9999     0.9999    -0.0000
 13 H      0.9236     1.0000     0.0764     0.9770     0.9770    -0.0000
 14 H      0.9228     1.0000     0.0772     0.9715     0.9715    -0.0000
 15 C      6.2238     6.0000    -0.2238     3.8948     3.8948    -0.0000
 16 C      6.1786     6.0000    -0.1786     3.8872     3.8872    -0.0000
 17 C      6.1297     6.0000    -0.1297     3.8793     3.8793     0.0000
 18 C      6.1962     6.0000    -0.1962     3.9373     3.9373    -0.0000
 19 C      6.1127     6.0000    -0.1127     3.8428     3.8428    -0.0000
 20 H      0.9106     1.0000     0.0894     0.9672     0.9672    -0.0000
 21 H      0.9178     1.0000     0.0822     0.9752     0.9752    -0.0000
 22 H      0.9103     1.0000     0.0897     0.9768     0.9768    -0.0000
 23 H      0.9156     1.0000     0.0844     0.9795     0.9795    -0.0000
 24 H      0.9122     1.0000     0.0878     0.9731     0.9731     0.0000
 25 H      0.9080     1.0000     0.0920     0.9784     0.9784     0.0000
 26 H      0.9224     1.0000     0.0776     0.9811     0.9811    -0.0000
 27 H      0.9027     1.0000     0.0973     0.9714     0.9714    -0.0000
 28 H      0.9141     1.0000     0.0859     0.9733     0.9733    -0.0000
 29 H      0.9437     1.0000     0.0563     0.9870     0.9870    -0.0000
 30 C      6.1686     6.0000    -0.1686     3.9142     3.9142     0.0000
 31 C      6.1449     6.0000    -0.1449     3.8991     3.8991    -0.0000
 32 C      6.1452     6.0000    -0.1452     3.9003     3.9003    -0.0000
 33 C      6.1935     6.0000    -0.1935     3.8836     3.8836     0.0000
 34 C      6.1498     6.0000    -0.1498     3.8297     3.8297     0.0000
 35 H      0.9182     1.0000     0.0818     0.9800     0.9800     0.0000
 36 H      0.9130     1.0000     0.0870     0.9750     0.9750     0.0000
 37 H      0.9168     1.0000     0.0832     0.9762     0.9762    -0.0000
 38 H      0.9203     1.0000     0.0797     0.9799     0.9799    -0.0000
 39 H      0.9196     1.0000     0.0804     0.9802     0.9802    -0.0000
 40 H      0.9201     1.0000     0.0799     0.9772     0.9772    -0.0000
 41 H      0.9086     1.0000     0.0914     0.9731     0.9731     0.0000
 42 H      0.9246     1.0000     0.0754     0.9754     0.9754     0.0000
 43 H      0.9365     1.0000     0.0635     0.9878     0.9878     0.0000
 44 H      0.9180     1.0000     0.0820     0.9723     0.9723     0.0000
 45 C      6.1791     6.0000    -0.1791     3.8927     3.8927    -0.0000
 46 C      6.1633     6.0000    -0.1633     3.8902     3.8902    -0.0000
 47 C      6.1739     6.0000    -0.1739     3.9072     3.9072     0.0000
 48 C      6.1291     6.0000    -0.1291     3.9090     3.9090     0.0000
 49 C      6.1532     6.0000    -0.1532     3.8974     3.8974     0.0000
 50 H      0.9292     1.0000     0.0708     0.9742     0.9742    -0.0000
 51 H      0.9133     1.0000     0.0867     0.9759     0.9759     0.0000
 52 H      0.9098     1.0000     0.0902     0.9738     0.9738    -0.0000
 53 H      0.9269     1.0000     0.0731     0.9790     0.9790    -0.0000
 54 H      0.9243     1.0000     0.0757     0.9755     0.9755    -0.0000
 55 H      0.9132     1.0000     0.0868     0.9774     0.9774     0.0000
 56 H      0.9157     1.0000     0.0843     0.9746     0.9746     0.0000
 57 H      0.9395     1.0000     0.0605     0.9889     0.9889    -0.0000
 58 H      0.9263     1.0000     0.0737     0.9770     0.9770     0.0000
 59 H      0.9043     1.0000     0.0957     0.9762     0.9762     0.0000
 60 C      6.1523     6.0000    -0.1523     3.9227     3.9227     0.0000
 61 C      6.1222     6.0000    -0.1222     3.8391     3.8391    -0.0000
 62 C      6.2180     6.0000    -0.2180     3.8752     3.8752     0.0000
 63 C      6.1683     6.0000    -0.1683     3.8704     3.8704    -0.0000
 64 C      6.1517     6.0000    -0.1517     3.9037     3.9037    -0.0000
 65 H      0.9079     1.0000     0.0921     0.9745     0.9745     0.0000
 66 H      0.9249     1.0000     0.0751     0.9843     0.9843    -0.0000
 67 H      0.9103     1.0000     0.0897     0.9727     0.9727    -0.0000
 68 H      0.9419     1.0000     0.0581     0.9761     0.9761    -0.0000
 69 H      0.9236     1.0000     0.0764     0.9794     0.9794    -0.0000
 70 H      0.9095     1.0000     0.0905     0.9732     0.9732    -0.0000
 71 H      0.9171     1.0000     0.0829     0.9756     0.9756    -0.0000
 72 H      0.9164     1.0000     0.0836     0.9793     0.9793    -0.0000
 73 H      0.9197     1.0000     0.0803     0.9752     0.9752    -0.0000
 74 H      0.9157     1.0000     0.0843     0.9780     0.9780    -0.0000
 75 C      6.1955     6.0000    -0.1955     3.9200     3.9200    -0.0000
 76 C      6.1222     6.0000    -0.1222     3.8883     3.8883    -0.0000
 77 C      6.1762     6.0000    -0.1762     3.8597     3.8597    -0.0000
 78 C      6.2102     6.0000    -0.2102     3.8747     3.8747    -0.0000
 79 C      6.0969     6.0000    -0.0969     3.8889     3.8889    -0.0000
 80 H      0.9206     1.0000     0.0794     0.9770     0.9770    -0.0000
 81 H      0.9175     1.0000     0.0825     0.9781     0.9781    -0.0000
 82 H      0.9112     1.0000     0.0888     0.9753     0.9753    -0.0000
 83 H      0.9255     1.0000     0.0745     0.9812     0.9812    -0.0000
 84 H      0.9355     1.0000     0.0645     0.9832     0.9832    -0.0000
 85 H      0.9119     1.0000     0.0881     0.9725     0.9725    -0.0000
 86 H      0.9097     1.0000     0.0903     0.9683     0.9683    -0.0000
 87 H      0.9257     1.0000     0.0743     0.9742     0.9742    -0.0000
 88 H      0.9187     1.0000     0.0813     0.9835     0.9835    -0.0000
 89 H      0.9223     1.0000     0.0777     0.9789     0.9789    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9858 B(  0-C ,  4-C ) :   0.9634 B(  0-C ,  5-H ) :   0.9973 
B(  0-C ,  6-H ) :   0.9920 B(  1-C ,  2-C ) :   0.9826 B(  1-C ,  7-H ) :   0.9906 
B(  1-C ,  8-H ) :   0.9891 B(  2-C ,  3-C ) :   0.9648 B(  2-C ,  9-H ) :   0.9958 
B(  2-C , 10-H ) :   1.0042 B(  3-C ,  4-C ) :   0.9710 B(  3-C , 11-H ) :   0.9852 
B(  3-C , 12-H ) :   0.9978 B(  4-C , 13-H ) :   0.9930 B(  4-C , 14-H ) :   1.0008 
B( 15-C , 16-C ) :   0.9696 B( 15-C , 19-C ) :   0.9556 B( 15-C , 20-H ) :   0.9992 
B( 15-C , 21-H ) :   0.9927 B( 16-C , 17-C ) :   0.9663 B( 16-C , 22-H ) :   0.9860 
B( 16-C , 23-H ) :   0.9919 B( 17-C , 18-C ) :   0.9858 B( 17-C , 24-H ) :   0.9895 
B( 17-C , 25-H ) :   0.9834 B( 18-C , 19-C ) :   0.9649 B( 18-C , 26-H ) :   0.9969 
B( 18-C , 27-H ) :   0.9881 B( 19-C , 28-H ) :   0.9880 B( 19-C , 29-H ) :   1.0049 
B( 30-C , 31-C ) :   0.9820 B( 30-C , 34-C ) :   0.9587 B( 30-C , 35-H ) :   0.9955 
B( 30-C , 36-H ) :   0.9868 B( 31-C , 32-C ) :   0.9739 B( 31-C , 37-H ) :   0.9856 
B( 31-C , 38-H ) :   0.9924 B( 32-C , 33-C ) :   0.9744 B( 32-C , 39-H ) :   0.9909 
B( 32-C , 40-H ) :   0.9984 B( 33-C , 34-C ) :   0.9460 B( 33-C , 41-H ) :   0.9911 
B( 33-C , 42-H ) :   0.9948 B( 34-C , 43-H ) :   0.9993 B( 34-C , 44-H ) :   0.9912 
B( 45-C , 46-C ) :   0.9682 B( 45-C , 49-C ) :   0.9671 B( 45-C , 50-H ) :   0.9966 
B( 45-C , 51-H ) :   0.9920 B( 46-C , 47-C ) :   0.9683 B( 46-C , 52-H ) :   0.9855 
B( 46-C , 53-H ) :   0.9992 B( 47-C , 48-C ) :   0.9783 B( 47-C , 54-H ) :   0.9922 
B( 47-C , 55-H ) :   0.9861 B( 48-C , 49-C ) :   0.9776 B( 48-C , 56-H ) :   0.9847 
B( 48-C , 57-H ) :   0.9954 B( 49-C , 58-H ) :   0.9893 B( 49-C , 59-H ) :   0.9871 
B( 60-C , 61-C ) :   0.9668 B( 60-C , 64-C ) :   0.9904 B( 60-C , 65-H ) :   0.9901 
B( 60-C , 66-H ) :   0.9900 B( 61-C , 62-C ) :   0.9459 B( 61-C , 67-H ) :   0.9819 
B( 61-C , 68-H ) :   1.0058 B( 62-C , 63-C ) :   0.9660 B( 62-C , 69-H ) :   0.9937 
B( 62-C , 70-H ) :   0.9920 B( 63-C , 64-C ) :   0.9613 B( 63-C , 71-H ) :   0.9901 
B( 63-C , 72-H ) :   0.9890 B( 64-C , 73-H ) :   0.9937 B( 64-C , 74-H ) :   0.9898 
B( 75-C , 76-C ) :   0.9771 B( 75-C , 79-C ) :   0.9806 B( 75-C , 80-H ) :   0.9944 
B( 75-C , 81-H ) :   0.9895 B( 76-C , 77-C ) :   0.9664 B( 76-C , 82-H ) :   0.9833 
B( 76-C , 83-H ) :   0.9974 B( 77-C , 78-C ) :   0.9505 B( 77-C , 84-H ) :   1.0004 
B( 77-C , 85-H ) :   0.9872 B( 78-C , 79-C ) :   0.9603 B( 78-C , 86-H ) :   0.9962 
B( 78-C , 87-H ) :   0.9957 B( 79-C , 88-H ) :   0.9970 B( 79-C , 89-H ) :   0.9948 


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

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

Total time                  ....     237.064 sec
Sum of individual times     ....     233.283 sec  ( 98.4%)

Fock matrix formation       ....     219.529 sec  ( 92.6%)
  Split-RI-J                ....      18.328 sec  (  8.3% of F)
  Chain of spheres X        ....     200.290 sec  ( 91.2% of F)
Diagonalization             ....       2.105 sec  (  0.9%)
Density matrix formation    ....       0.317 sec  (  0.1%)
Population analysis         ....       0.521 sec  (  0.2%)
Initial guess               ....       1.863 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.730 sec  (  0.7%)
SOSCF solution              ....       1.957 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 275.7 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 (    0.122 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.857 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 (    1.580 sec)
  Aux angular momentum 1               ... done (    2.605 sec)
  Aux angular momentum 2               ... done (    2.669 sec)
  Aux angular momentum 3               ... done (    1.760 sec)
  Aux angular momentum 4               ... done (    0.731 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.617 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4226 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.777 sec

IA-Transformation
Memory available                       ... 4226 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     6.297 sec

  Phase 2 completed in     7.755 sec
RI-Integral transformation completed in    17.381 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 =  1243.032 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.055904099 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                  ...    24226
Total number of batches                      ...      420
Average number of points per batch           ...       57
Average number of grid points per atom       ...      269

Memory available               ... 4115.8 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6316e-01 (   8.2 sec)
     CP-SCF ITERATION   1:   3.4807e-02 (   8.3 sec)
     CP-SCF ITERATION   2:   7.7377e-03 (   8.4 sec)
     CP-SCF ITERATION   3:   1.5009e-03 (   8.4 sec)
     CP-SCF ITERATION   4:   4.6295e-04 (   8.5 sec)
     CP-SCF ITERATION   5:   8.9977e-05 (   8.4 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                  ...   406763
Total number of batches                      ...     6402
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4520
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 :   -0.162026
   1 C :   -0.114525
   2 C :   -0.169616
   3 C :   -0.140070
   4 C :   -0.174005
   5 H :    0.075458
   6 H :    0.078284
   7 H :    0.070391
   8 H :    0.078315
   9 H :    0.084308
  10 H :    0.077128
  11 H :    0.091744
  12 H :    0.039752
  13 H :    0.080207
  14 H :    0.080947
  15 C :   -0.231519
  16 C :   -0.185910
  17 C :   -0.137986
  18 C :   -0.203400
  19 C :   -0.121268
  20 H :    0.093361
  21 H :    0.085925
  22 H :    0.093709
  23 H :    0.088271
  24 H :    0.091719
  25 H :    0.096032
  26 H :    0.081512
  27 H :    0.101032
  28 H :    0.089744
  29 H :    0.060848
  30 C :   -0.176221
  31 C :   -0.152853
  32 C :   -0.152819
  33 C :   -0.201390
  34 C :   -0.157701
  35 H :    0.085791
  36 H :    0.090918
  37 H :    0.087054
  38 H :    0.083588
  39 H :    0.084205
  40 H :    0.083737
  41 H :    0.095129
  42 H :    0.079266
  43 H :    0.067629
  44 H :    0.085904
  45 C :   -0.187037
  46 C :   -0.170755
  47 C :   -0.181444
  48 C :   -0.136818
  49 C :   -0.160842
  50 H :    0.074653
  51 H :    0.090636
  52 H :    0.093959
  53 H :    0.076898
  54 H :    0.079491
  55 H :    0.090673
  56 H :    0.088329
  57 H :    0.063977
  58 H :    0.077614
  59 H :    0.099497
  60 C :   -0.159685
  61 C :   -0.130680
  62 C :   -0.225041
  63 C :   -0.175578
  64 C :   -0.159880
  65 H :    0.095846
  66 H :    0.079017
  67 H :    0.093482
  68 H :    0.062044
  69 H :    0.080215
  70 H :    0.094344
  71 H :    0.086755
  72 H :    0.087311
  73 H :    0.084148
  74 H :    0.088101
  75 C :   -0.203188
  76 C :   -0.129978
  77 C :   -0.183059
  78 C :   -0.219045
  79 C :   -0.104625
  80 H :    0.083240
  81 H :    0.086190
  82 H :    0.092614
  83 H :    0.078334
  84 H :    0.068196
  85 H :    0.091994
  86 H :    0.094423
  87 H :    0.078338
  88 H :    0.085168
  89 H :    0.081569
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.261615
   1 C :   -0.258698
   2 C :   -0.261308
   3 C :   -0.242522
   4 C :   -0.245550
   5 H :    0.131038
   6 H :    0.131429
   7 H :    0.127601
   8 H :    0.134374
   9 H :    0.123638
  10 H :    0.130534
  11 H :    0.119300
  12 H :    0.131936
  13 H :    0.122850
  14 H :    0.121555
  15 C :   -0.253718
  16 C :   -0.231617
  17 C :   -0.239180
  18 C :   -0.227226
  19 C :   -0.255561
  20 H :    0.123256
  21 H :    0.118886
  22 H :    0.123073
  23 H :    0.124330
  24 H :    0.126564
  25 H :    0.125034
  26 H :    0.112609
  27 H :    0.117965
  28 H :    0.110952
  29 H :    0.130792
  30 C :   -0.236729
  31 C :   -0.245826
  32 C :   -0.239664
  33 C :   -0.257957
  34 C :   -0.267610
  35 H :    0.118823
  36 H :    0.129003
  37 H :    0.123096
  38 H :    0.128483
  39 H :    0.121982
  40 H :    0.120392
  41 H :    0.121173
  42 H :    0.127909
  43 H :    0.122563
  44 H :    0.130621
  45 C :   -0.237640
  46 C :   -0.244905
  47 C :   -0.234972
  48 C :   -0.239455
  49 C :   -0.248757
  50 H :    0.128387
  51 H :    0.110695
  52 H :    0.122565
  53 H :    0.111509
  54 H :    0.122752
  55 H :    0.116361
  56 H :    0.126055
  57 H :    0.119233
  58 H :    0.126445
  59 H :    0.122006
  60 C :   -0.251809
  61 C :   -0.255762
  62 C :   -0.252694
  63 C :   -0.240082
  64 C :   -0.254466
  65 H :    0.136535
  66 H :    0.124931
  67 H :    0.118845
  68 H :    0.130880
  69 H :    0.112547
  70 H :    0.126148
  71 H :    0.127315
  72 H :    0.118855
  73 H :    0.130166
  74 H :    0.126075
  75 C :   -0.223183
  76 C :   -0.242330
  77 C :   -0.260620
  78 C :   -0.273202
  79 C :   -0.239524
  80 H :    0.121559
  81 H :    0.113951
  82 H :    0.125463
  83 H :    0.125589
  84 H :    0.128164
  85 H :    0.123756
  86 H :    0.129642
  87 H :    0.125545
  88 H :    0.115308
  89 H :    0.125141

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.742155  s :     2.742155
      pz      :     0.979499  p :     2.974865
      px      :     0.997607
      py      :     0.997758
      dz2     :     0.071253  d :     0.487033
      dxz     :     0.110643
      dyz     :     0.126554
      dx2y2   :     0.090582
      dxy     :     0.088001
      f0      :     0.011141  f :     0.057562
      f+1     :     0.005802
      f-1     :     0.008498
      f+2     :     0.007966
      f-2     :     0.008927
      f+3     :     0.006275
      f-3     :     0.008954
  1 C s       :     2.722137  s :     2.722137
      pz      :     1.001925  p :     2.988354
      px      :     0.988515
      py      :     0.997913
      dz2     :     0.100616  d :     0.486411
      dxz     :     0.093329
      dyz     :     0.118274
      dx2y2   :     0.108085
      dxy     :     0.066107
      f0      :     0.010889  f :     0.061796
      f+1     :     0.012597
      f-1     :     0.009355
      f+2     :     0.006135
      f-2     :     0.008174
      f+3     :     0.006701
      f-3     :     0.007944
  2 C s       :     2.720233  s :     2.720233
      pz      :     1.002247  p :     2.987566
      px      :     1.000748
      py      :     0.984572
      dz2     :     0.114750  d :     0.493966
      dxz     :     0.108744
      dyz     :     0.110076
      dx2y2   :     0.102362
      dxy     :     0.058034
      f0      :     0.008691  f :     0.059543
      f+1     :     0.009187
      f-1     :     0.014565
      f+2     :     0.009739
      f-2     :     0.006057
      f+3     :     0.006986
      f-3     :     0.004318
  3 C s       :     2.745878  s :     2.745878
      pz      :     0.980308  p :     2.991693
      px      :     1.008256
      py      :     1.003129
      dz2     :     0.069076  d :     0.451760
      dxz     :     0.107360
      dyz     :     0.118569
      dx2y2   :     0.073684
      dxy     :     0.083071
      f0      :     0.008247  f :     0.053191
      f+1     :     0.005750
      f-1     :     0.010823
      f+2     :     0.006544
      f-2     :     0.008693
      f+3     :     0.003983
      f-3     :     0.009149
  4 C s       :     2.752024  s :     2.752024
      pz      :     0.999190  p :     2.985333
      px      :     1.001847
      py      :     0.984296
      dz2     :     0.122075  d :     0.456274
      dxz     :     0.075076
      dyz     :     0.100662
      dx2y2   :     0.090541
      dxy     :     0.067920
      f0      :     0.008370  f :     0.051920
      f+1     :     0.009636
      f-1     :     0.009100
      f+2     :     0.007283
      f-2     :     0.008955
      f+3     :     0.005871
      f-3     :     0.002705
  5 H s       :     0.807379  s :     0.807379
      pz      :     0.018692  p :     0.061583
      px      :     0.017383
      py      :     0.025509
  6 H s       :     0.808888  s :     0.808888
      pz      :     0.019196  p :     0.059683
      px      :     0.026593
      py      :     0.013894
  7 H s       :     0.801283  s :     0.801283
      pz      :     0.021531  p :     0.071116
      px      :     0.018464
      py      :     0.031120
  8 H s       :     0.804377  s :     0.804377
      pz      :     0.014157  p :     0.061250
      px      :     0.031991
      py      :     0.015102
  9 H s       :     0.808316  s :     0.808316
      pz      :     0.016016  p :     0.068046
      px      :     0.018398
      py      :     0.033631
 10 H s       :     0.797382  s :     0.797382
      pz      :     0.020645  p :     0.072084
      px      :     0.033838
      py      :     0.017601
 11 H s       :     0.812186  s :     0.812186
      pz      :     0.022171  p :     0.068513
      px      :     0.028280
      py      :     0.018062
 12 H s       :     0.808505  s :     0.808505
      pz      :     0.021326  p :     0.059559
      px      :     0.019605
      py      :     0.018629
 13 H s       :     0.813268  s :     0.813268
      pz      :     0.013529  p :     0.063883
      px      :     0.035146
      py      :     0.015208
 14 H s       :     0.813989  s :     0.813989
      pz      :     0.013922  p :     0.064456
      px      :     0.018671
      py      :     0.031863
 15 C s       :     2.784138  s :     2.784138
      pz      :     1.022029  p :     3.011313
      px      :     0.994606
      py      :     0.994678
      dz2     :     0.067223  d :     0.414454
      dxz     :     0.096321
      dyz     :     0.077447
      dx2y2   :     0.094934
      dxy     :     0.078529
      f0      :     0.007644  f :     0.043812
      f+1     :     0.004378
      f-1     :     0.005370
      f+2     :     0.007618
      f-2     :     0.005982
      f+3     :     0.006069
      f-3     :     0.006752
 16 C s       :     2.800625  s :     2.800625
      pz      :     1.007325  p :     3.002034
      px      :     0.992346
      py      :     1.002362
      dz2     :     0.085760  d :     0.388562
      dxz     :     0.068306
      dyz     :     0.074570
      dx2y2   :     0.061482
      dxy     :     0.098444
      f0      :     0.003374  f :     0.040397
      f+1     :     0.005945
      f-1     :     0.006785
      f+2     :     0.006978
      f-2     :     0.006194
      f+3     :     0.004479
      f-3     :     0.006642
 17 C s       :     2.792717  s :     2.792717
      pz      :     1.004481  p :     3.001847
      px      :     0.997078
      py      :     1.000287
      dz2     :     0.052222  d :     0.402122
      dxz     :     0.098851
      dyz     :     0.096254
      dx2y2   :     0.081472
      dxy     :     0.073323
      f0      :     0.006177  f :     0.042494
      f+1     :     0.005249
      f-1     :     0.005780
      f+2     :     0.006257
      f-2     :     0.006563
      f+3     :     0.006351
      f-3     :     0.006116
 18 C s       :     2.780291  s :     2.780291
      pz      :     1.014938  p :     3.008650
      px      :     0.993270
      py      :     1.000441
      dz2     :     0.077402  d :     0.395901
      dxz     :     0.072225
      dyz     :     0.063297
      dx2y2   :     0.075168
      dxy     :     0.107810
      f0      :     0.004984  f :     0.042384
      f+1     :     0.006435
      f-1     :     0.004123
      f+2     :     0.004998
      f-2     :     0.006948
      f+3     :     0.007037
      f-3     :     0.007859
 19 C s       :     2.775873  s :     2.775873
      pz      :     1.014656  p :     3.002462
      px      :     0.986835
      py      :     1.000970
      dz2     :     0.111486  d :     0.430283
      dxz     :     0.046245
      dyz     :     0.090093
      dx2y2   :     0.102099
      dxy     :     0.080360
      f0      :     0.006289  f :     0.046942
      f+1     :     0.004670
      f-1     :     0.007942
      f+2     :     0.006310
      f-2     :     0.007897
      f+3     :     0.006583
      f-3     :     0.007251
 20 H s       :     0.809581  s :     0.809581
      pz      :     0.020377  p :     0.067164
      px      :     0.030897
      py      :     0.015889
 21 H s       :     0.819970  s :     0.819970
      pz      :     0.015385  p :     0.061144
      px      :     0.014284
      py      :     0.031475
 22 H s       :     0.812270  s :     0.812270
      pz      :     0.013373  p :     0.064658
      px      :     0.028720
      py      :     0.022565
 23 H s       :     0.814253  s :     0.814253
      pz      :     0.030817  p :     0.061417
      px      :     0.016043
      py      :     0.014558
 24 H s       :     0.810393  s :     0.810393
      pz      :     0.020866  p :     0.063043
      px      :     0.025745
      py      :     0.016432
 25 H s       :     0.813216  s :     0.813216
      pz      :     0.021140  p :     0.061750
      px      :     0.013703
      py      :     0.026907
 26 H s       :     0.815364  s :     0.815364
      pz      :     0.036088  p :     0.072027
      px      :     0.018526
      py      :     0.017413
 27 H s       :     0.815842  s :     0.815842
      pz      :     0.016764  p :     0.066193
      px      :     0.023075
      py      :     0.026354
 28 H s       :     0.819227  s :     0.819227
      pz      :     0.036640  p :     0.069821
      px      :     0.015822
      py      :     0.017360
 29 H s       :     0.813456  s :     0.813456
      pz      :     0.012618  p :     0.055752
      px      :     0.030911
      py      :     0.012223
 30 C s       :     2.775906  s :     2.775906
      pz      :     1.002347  p :     3.000602
      px      :     1.000871
      py      :     0.997383
      dz2     :     0.059750  d :     0.413706
      dxz     :     0.094549
      dyz     :     0.094959
      dx2y2   :     0.065905
      dxy     :     0.098543
      f0      :     0.005427  f :     0.046515
      f+1     :     0.006346
      f-1     :     0.007355
      f+2     :     0.005234
      f-2     :     0.007571
      f+3     :     0.008295
      f-3     :     0.006288
 31 C s       :     2.778898  s :     2.778898
      pz      :     0.996110  p :     2.998003
      px      :     1.000988
      py      :     1.000906
      dz2     :     0.094532  d :     0.421651
      dxz     :     0.069998
      dyz     :     0.055765
      dx2y2   :     0.108030
      dxy     :     0.093325
      f0      :     0.006575  f :     0.047274
      f+1     :     0.005171
      f-1     :     0.002578
      f+2     :     0.006995
      f-2     :     0.009140
      f+3     :     0.009227
      f-3     :     0.007588
 32 C s       :     2.773544  s :     2.773544
      pz      :     1.004662  p :     2.996111
      px      :     0.988778
      py      :     1.002671
      dz2     :     0.083567  d :     0.424221
      dxz     :     0.065774
      dyz     :     0.096734
      dx2y2   :     0.078391
      dxy     :     0.099754
      f0      :     0.005268  f :     0.045789
      f+1     :     0.005953
      f-1     :     0.007766
      f+2     :     0.005855
      f-2     :     0.006809
      f+3     :     0.006162
      f-3     :     0.007976
 33 C s       :     2.769898  s :     2.769898
      pz      :     0.995778  p :     2.998225
      px      :     1.015688
      py      :     0.986759
      dz2     :     0.082394  d :     0.439964
      dxz     :     0.114079
      dyz     :     0.051944
      dx2y2   :     0.105493
      dxy     :     0.086054
      f0      :     0.005912  f :     0.049870
      f+1     :     0.007444
      f-1     :     0.005368
      f+2     :     0.009333
      f-2     :     0.005020
      f+3     :     0.006306
      f-3     :     0.010487
 34 C s       :     2.765730  s :     2.765730
      pz      :     0.999976  p :     3.001561
      px      :     1.018832
      py      :     0.982752
      dz2     :     0.097629  d :     0.449580
      dxz     :     0.089139
      dyz     :     0.053479
      dx2y2   :     0.098846
      dxy     :     0.110488
      f0      :     0.006092  f :     0.050739
      f+1     :     0.005980
      f-1     :     0.006442
      f+2     :     0.009522
      f-2     :     0.005060
      f+3     :     0.008535
      f-3     :     0.009109
 35 H s       :     0.811228  s :     0.811228
      pz      :     0.028116  p :     0.069950
      px      :     0.020338
      py      :     0.021495
 36 H s       :     0.809981  s :     0.809981
      pz      :     0.019798  p :     0.061017
      px      :     0.019476
      py      :     0.021743
 37 H s       :     0.814427  s :     0.814427
      pz      :     0.017223  p :     0.062477
      px      :     0.013524
      py      :     0.031730
 38 H s       :     0.810875  s :     0.810875
      pz      :     0.035051  p :     0.060642
      px      :     0.013585
      py      :     0.012006
 39 H s       :     0.816170  s :     0.816170
      pz      :     0.014480  p :     0.061848
      px      :     0.028526
      py      :     0.018842
 40 H s       :     0.810107  s :     0.810107
      pz      :     0.031478  p :     0.069501
      px      :     0.016724
      py      :     0.021300
 41 H s       :     0.815866  s :     0.815866
      pz      :     0.029165  p :     0.062961
      px      :     0.019467
      py      :     0.014330
 42 H s       :     0.812985  s :     0.812985
      pz      :     0.014355  p :     0.059105
      px      :     0.013134
      py      :     0.031616
 43 H s       :     0.809805  s :     0.809805
      pz      :     0.034722  p :     0.067632
      px      :     0.016502
      py      :     0.016407
 44 H s       :     0.812013  s :     0.812013
      pz      :     0.012353  p :     0.057366
      px      :     0.014641
      py      :     0.030372
 45 C s       :     2.774706  s :     2.774706
      pz      :     0.999937  p :     2.991745
      px      :     0.988371
      py      :     1.003436
      dz2     :     0.080949  d :     0.425178
      dxz     :     0.083087
      dyz     :     0.063913
      dx2y2   :     0.089408
      dxy     :     0.107821
      f0      :     0.005230  f :     0.046011
      f+1     :     0.005669
      f-1     :     0.005824
      f+2     :     0.006460
      f-2     :     0.006177
      f+3     :     0.009795
      f-3     :     0.006855
 46 C s       :     2.769971  s :     2.769971
      pz      :     1.027057  p :     3.008870
      px      :     0.991757
      py      :     0.990056
      dz2     :     0.101504  d :     0.420199
      dxz     :     0.071246
      dyz     :     0.044137
      dx2y2   :     0.115321
      dxy     :     0.087991
      f0      :     0.006727  f :     0.045865
      f+1     :     0.005394
      f-1     :     0.003814
      f+2     :     0.007303
      f-2     :     0.005767
      f+3     :     0.007073
      f-3     :     0.009787
 47 C s       :     2.784649  s :     2.784649
      pz      :     1.018117  p :     3.000664
      px      :     0.988618
      py      :     0.993928
      dz2     :     0.074457  d :     0.406575
      dxz     :     0.069431
      dyz     :     0.074731
      dx2y2   :     0.088193
      dxy     :     0.099762
      f0      :     0.004489  f :     0.043085
      f+1     :     0.003472
      f-1     :     0.007453
      f+2     :     0.004672
      f-2     :     0.006435
      f+3     :     0.006871
      f-3     :     0.009693
 48 C s       :     2.786387  s :     2.786387
      pz      :     1.010764  p :     2.991855
      px      :     0.993541
      py      :     0.987551
      dz2     :     0.049566  d :     0.418127
      dxz     :     0.060825
      dyz     :     0.107816
      dx2y2   :     0.095519
      dxy     :     0.104402
      f0      :     0.004389  f :     0.043085
      f+1     :     0.004312
      f-1     :     0.005440
      f+2     :     0.005219
      f-2     :     0.005573
      f+3     :     0.010015
      f-3     :     0.008138
 49 C s       :     2.771628  s :     2.771628
      pz      :     1.006098  p :     3.006037
      px      :     0.995745
      py      :     1.004194
      dz2     :     0.092262  d :     0.423742
      dxz     :     0.069578
      dyz     :     0.068007
      dx2y2   :     0.090141
      dxy     :     0.103754
      f0      :     0.005882  f :     0.047349
      f+1     :     0.003418
      f-1     :     0.006626
      f+2     :     0.006385
      f-2     :     0.007339
      f+3     :     0.009710
      f-3     :     0.007989
 50 H s       :     0.814798  s :     0.814798
      pz      :     0.030414  p :     0.056814
      px      :     0.014441
      py      :     0.011959
 51 H s       :     0.817196  s :     0.817196
      pz      :     0.021488  p :     0.072109
      px      :     0.021659
      py      :     0.028962
 52 H s       :     0.817572  s :     0.817572
      pz      :     0.014714  p :     0.059863
      px      :     0.013142
      py      :     0.032007
 53 H s       :     0.813555  s :     0.813555
      pz      :     0.038823  p :     0.074936
      px      :     0.018491
      py      :     0.017623
 54 H s       :     0.814397  s :     0.814397
      pz      :     0.031857  p :     0.062851
      px      :     0.014409
      py      :     0.016586
 55 H s       :     0.818224  s :     0.818224
      pz      :     0.019028  p :     0.065415
      px      :     0.031236
      py      :     0.015151
 56 H s       :     0.817440  s :     0.817440
      pz      :     0.026079  p :     0.056505
      px      :     0.012045
      py      :     0.018382
 57 H s       :     0.813880  s :     0.813880
      pz      :     0.030164  p :     0.066887
      px      :     0.014193
      py      :     0.022531
 58 H s       :     0.811415  s :     0.811415
      pz      :     0.033759  p :     0.062140
      px      :     0.013499
      py      :     0.014883
 59 H s       :     0.812206  s :     0.812206
      pz      :     0.018910  p :     0.065788
      px      :     0.027594
      py      :     0.019283
 60 C s       :     2.773154  s :     2.773154
      pz      :     1.001518  p :     3.003871
      px      :     1.001789
      py      :     1.000565
      dz2     :     0.073540  d :     0.425487
      dxz     :     0.099268
      dyz     :     0.095326
      dx2y2   :     0.075629
      dxy     :     0.081724
      f0      :     0.010938  f :     0.049297
      f+1     :     0.003879
      f-1     :     0.008617
      f+2     :     0.005748
      f-2     :     0.005961
      f+3     :     0.004915
      f-3     :     0.009240
 61 C s       :     2.776699  s :     2.776699
      pz      :     0.999056  p :     2.991648
      px      :     0.998095
      py      :     0.994497
      dz2     :     0.089235  d :     0.438173
      dxz     :     0.093560
      dyz     :     0.102599
      dx2y2   :     0.065654
      dxy     :     0.087125
      f0      :     0.009555  f :     0.049242
      f+1     :     0.006402
      f-1     :     0.008850
      f+2     :     0.005301
      f-2     :     0.007020
      f+3     :     0.004965
      f-3     :     0.007149
 62 C s       :     2.777344  s :     2.777344
      pz      :     1.008062  p :     3.010199
      px      :     1.019095
      py      :     0.983041
      dz2     :     0.106927  d :     0.419126
      dxz     :     0.073228
      dyz     :     0.093695
      dx2y2   :     0.070118
      dxy     :     0.075157
      f0      :     0.006987  f :     0.046026
      f+1     :     0.008433
      f-1     :     0.011135
      f+2     :     0.005750
      f-2     :     0.004462
      f+3     :     0.005645
      f-3     :     0.003613
 63 C s       :     2.784339  s :     2.784339
      pz      :     0.997287  p :     2.999516
      px      :     1.010185
      py      :     0.992044
      dz2     :     0.058262  d :     0.411039
      dxz     :     0.102000
      dyz     :     0.101451
      dx2y2   :     0.077401
      dxy     :     0.071924
      f0      :     0.007824  f :     0.045188
      f+1     :     0.002835
      f-1     :     0.009747
      f+2     :     0.006363
      f-2     :     0.006596
      f+3     :     0.004874
      f-3     :     0.006949
 64 C s       :     2.774454  s :     2.774454
      pz      :     1.002992  p :     2.997135
      px      :     1.002717
      py      :     0.991425
      dz2     :     0.123656  d :     0.434652
      dxz     :     0.068333
      dyz     :     0.104899
      dx2y2   :     0.050178
      dxy     :     0.087587
      f0      :     0.007652  f :     0.048225
      f+1     :     0.009113
      f-1     :     0.008828
      f+2     :     0.007702
      f-2     :     0.007378
      f+3     :     0.003830
      f-3     :     0.003722
 65 H s       :     0.803575  s :     0.803575
      pz      :     0.018228  p :     0.059891
      px      :     0.026459
      py      :     0.015203
 66 H s       :     0.806163  s :     0.806163
      pz      :     0.018632  p :     0.068905
      px      :     0.029194
      py      :     0.021080
 67 H s       :     0.817564  s :     0.817564
      pz      :     0.017731  p :     0.063591
      px      :     0.031094
      py      :     0.014766
 68 H s       :     0.808218  s :     0.808218
      pz      :     0.015519  p :     0.060902
      px      :     0.025598
      py      :     0.019784
 69 H s       :     0.816752  s :     0.816752
      pz      :     0.017611  p :     0.070701
      px      :     0.036315
      py      :     0.016775
 70 H s       :     0.814731  s :     0.814731
      pz      :     0.012554  p :     0.059120
      px      :     0.018660
      py      :     0.027906
 71 H s       :     0.813722  s :     0.813722
      pz      :     0.019865  p :     0.058963
      px      :     0.023965
      py      :     0.015133
 72 H s       :     0.814333  s :     0.814333
      pz      :     0.020085  p :     0.066812
      px      :     0.031093
      py      :     0.015633
 73 H s       :     0.808931  s :     0.808931
      pz      :     0.013405  p :     0.060903
      px      :     0.022233
      py      :     0.025265
 74 H s       :     0.812481  s :     0.812481
      pz      :     0.012894  p :     0.061443
      px      :     0.032949
      py      :     0.015600
 75 C s       :     2.790341  s :     2.790341
      pz      :     0.990196  p :     2.994677
      px      :     1.007080
      py      :     0.997401
      dz2     :     0.089240  d :     0.395361
      dxz     :     0.076804
      dyz     :     0.084369
      dx2y2   :     0.055266
      dxy     :     0.089681
      f0      :     0.007570  f :     0.042803
      f+1     :     0.004480
      f-1     :     0.007428
      f+2     :     0.008342
      f-2     :     0.005643
      f+3     :     0.005096
      f-3     :     0.004244
 76 C s       :     2.781241  s :     2.781241
      pz      :     0.991470  p :     3.002723
      px      :     1.008178
      py      :     1.003075
      dz2     :     0.095040  d :     0.412266
      dxz     :     0.044515
      dyz     :     0.105257
      dx2y2   :     0.102598
      dxy     :     0.064856
      f0      :     0.006484  f :     0.046100
      f+1     :     0.006682
      f-1     :     0.007356
      f+2     :     0.004289
      f-2     :     0.008329
      f+3     :     0.006815
      f-3     :     0.006145
 77 C s       :     2.770246  s :     2.770246
      pz      :     1.003506  p :     3.003768
      px      :     1.001330
      py      :     0.998933
      dz2     :     0.083928  d :     0.437792
      dxz     :     0.102894
      dyz     :     0.087322
      dx2y2   :     0.074802
      dxy     :     0.088845
      f0      :     0.008407  f :     0.048815
      f+1     :     0.005182
      f-1     :     0.008792
      f+2     :     0.009409
      f-2     :     0.004933
      f+3     :     0.005547
      f-3     :     0.006545
 78 C s       :     2.759459  s :     2.759459
      pz      :     1.002651  p :     3.001372
      px      :     0.994084
      py      :     1.004637
      dz2     :     0.107940  d :     0.460383
      dxz     :     0.070726
      dyz     :     0.111791
      dx2y2   :     0.088869
      dxy     :     0.081057
      f0      :     0.008565  f :     0.051988
      f+1     :     0.007815
      f-1     :     0.009794
      f+2     :     0.005283
      f-2     :     0.008913
      f+3     :     0.007051
      f-3     :     0.004568
 79 C s       :     2.756151  s :     2.756151
      pz      :     0.994103  p :     3.005895
      px      :     1.008535
      py      :     1.003256
      dz2     :     0.076471  d :     0.428427
      dxz     :     0.081156
      dyz     :     0.096347
      dx2y2   :     0.078751
      dxy     :     0.095702
      f0      :     0.004805  f :     0.049052
      f+1     :     0.005643
      f-1     :     0.010485
      f+2     :     0.007659
      f-2     :     0.006497
      f+3     :     0.005248
      f-3     :     0.008715
 80 H s       :     0.816021  s :     0.816021
      pz      :     0.016155  p :     0.062421
      px      :     0.031571
      py      :     0.014695
 81 H s       :     0.818492  s :     0.818492
      pz      :     0.015241  p :     0.067556
      px      :     0.023401
      py      :     0.028914
 82 H s       :     0.812285  s :     0.812285
      pz      :     0.029718  p :     0.062252
      px      :     0.015511
      py      :     0.017022
 83 H s       :     0.809410  s :     0.809410
      pz      :     0.014156  p :     0.065001
      px      :     0.036475
      py      :     0.014370
 84 H s       :     0.806439  s :     0.806439
      pz      :     0.021628  p :     0.065397
      px      :     0.029953
      py      :     0.013816
 85 H s       :     0.815586  s :     0.815586
      pz      :     0.014063  p :     0.060658
      px      :     0.021230
      py      :     0.025365
 86 H s       :     0.809747  s :     0.809747
      pz      :     0.012557  p :     0.060611
      px      :     0.033860
      py      :     0.014194
 87 H s       :     0.811958  s :     0.811958
      pz      :     0.017737  p :     0.062497
      px      :     0.018552
      py      :     0.026209
 88 H s       :     0.812065  s :     0.812065
      pz      :     0.018349  p :     0.072627
      px      :     0.032914
      py      :     0.021364
 89 H s       :     0.807774  s :     0.807774
      pz      :     0.028510  p :     0.067085
      px      :     0.023074
      py      :     0.015501


                      *****************************
                      * 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      6.1620     6.0000    -0.1620     4.0006     3.6910     0.3096
  1 C      6.1145     6.0000    -0.1145     4.0312     3.7331     0.2980
  2 C      6.1696     6.0000    -0.1696     4.0312     3.7268     0.3045
  3 C      6.1401     6.0000    -0.1401     3.9860     3.6740     0.3120
  4 C      6.1740     6.0000    -0.1740     4.0133     3.6989     0.3145
  5 H      0.9245     1.0000     0.0755     0.9868     0.9339     0.0529
  6 H      0.9217     1.0000     0.0783     0.9821     0.9289     0.0532
  7 H      0.9296     1.0000     0.0704     0.9946     0.9460     0.0485
  8 H      0.9217     1.0000     0.0783     0.9843     0.9334     0.0509
  9 H      0.9157     1.0000     0.0843     0.9857     0.9360     0.0497
 10 H      0.9229     1.0000     0.0771     0.9796     0.9286     0.0510
 11 H      0.9083     1.0000     0.0917     0.9883     0.9388     0.0496
 12 H      0.9602     1.0000     0.0398     1.0106     0.9547     0.0560
 13 H      0.9198     1.0000     0.0802     0.9866     0.9343     0.0523
 14 H      0.9191     1.0000     0.0809     0.9812     0.9291     0.0521
 15 C      6.2315     6.0000    -0.2315     4.0103     3.6770     0.3333
 16 C      6.1859     6.0000    -0.1859     3.9997     3.6669     0.3329
 17 C      6.1380     6.0000    -0.1380     3.9902     3.6635     0.3267
 18 C      6.2034     6.0000    -0.2034     4.0465     3.7231     0.3234
 19 C      6.1213     6.0000    -0.1213     3.9532     3.6280     0.3253
 20 H      0.9066     1.0000     0.0934     0.9765     0.9239     0.0526
 21 H      0.9141     1.0000     0.0859     0.9851     0.9301     0.0549
 22 H      0.9063     1.0000     0.0937     0.9860     0.9337     0.0524
 23 H      0.9117     1.0000     0.0883     0.9890     0.9353     0.0538
 24 H      0.9083     1.0000     0.0917     0.9824     0.9298     0.0526
 25 H      0.9040     1.0000     0.0960     0.9875     0.9351     0.0524
 26 H      0.9185     1.0000     0.0815     0.9906     0.9406     0.0500
 27 H      0.8990     1.0000     0.1010     0.9807     0.9300     0.0506
 28 H      0.9103     1.0000     0.0897     0.9827     0.9318     0.0509
 29 H      0.9392     1.0000     0.0608     0.9970     0.9409     0.0562
 30 C      6.1762     6.0000    -0.1762     4.0219     3.7024     0.3195
 31 C      6.1529     6.0000    -0.1529     4.0065     3.6869     0.3195
 32 C      6.1528     6.0000    -0.1528     4.0074     3.6890     0.3183
 33 C      6.2014     6.0000    -0.2014     3.9949     3.6729     0.3220
 34 C      6.1577     6.0000    -0.1577     3.9412     3.6198     0.3213
 35 H      0.9142     1.0000     0.0858     0.9893     0.9397     0.0496
 36 H      0.9091     1.0000     0.0909     0.9842     0.9318     0.0523
 37 H      0.9129     1.0000     0.0871     0.9856     0.9339     0.0516
 38 H      0.9164     1.0000     0.0836     0.9892     0.9363     0.0529
 39 H      0.9158     1.0000     0.0842     0.9898     0.9371     0.0527
 40 H      0.9163     1.0000     0.0837     0.9868     0.9361     0.0507
 41 H      0.9049     1.0000     0.0951     0.9822     0.9306     0.0516
 42 H      0.9207     1.0000     0.0793     0.9849     0.9308     0.0541
 43 H      0.9324     1.0000     0.0676     0.9975     0.9454     0.0521
 44 H      0.9141     1.0000     0.0859     0.9819     0.9272     0.0548
 45 C      6.1870     6.0000    -0.1870     4.0027     3.6805     0.3222
 46 C      6.1708     6.0000    -0.1708     3.9988     3.6805     0.3183
 47 C      6.1814     6.0000    -0.1814     4.0168     3.6922     0.3246
 48 C      6.1368     6.0000    -0.1368     4.0161     3.6919     0.3242
 49 C      6.1608     6.0000    -0.1608     4.0053     3.6879     0.3173
 50 H      0.9253     1.0000     0.0747     0.9843     0.9287     0.0556
 51 H      0.9094     1.0000     0.0906     0.9851     0.9362     0.0489
 52 H      0.9060     1.0000     0.0940     0.9830     0.9305     0.0525
 53 H      0.9231     1.0000     0.0769     0.9888     0.9392     0.0496
 54 H      0.9205     1.0000     0.0795     0.9855     0.9322     0.0533
 55 H      0.9093     1.0000     0.0907     0.9867     0.9353     0.0514
 56 H      0.9117     1.0000     0.0883     0.9840     0.9294     0.0546
 57 H      0.9360     1.0000     0.0640     0.9996     0.9457     0.0539
 58 H      0.9224     1.0000     0.0776     0.9867     0.9343     0.0524
 59 H      0.9005     1.0000     0.0995     0.9851     0.9350     0.0501
 60 C      6.1597     6.0000    -0.1597     4.0281     3.7109     0.3172
 61 C      6.1307     6.0000    -0.1307     3.9481     3.6256     0.3226
 62 C      6.2250     6.0000    -0.2250     3.9879     3.6636     0.3243
 63 C      6.1756     6.0000    -0.1756     3.9795     3.6572     0.3223
 64 C      6.1599     6.0000    -0.1599     4.0118     3.6928     0.3190
 65 H      0.9042     1.0000     0.0958     0.9836     0.9309     0.0527
 66 H      0.9210     1.0000     0.0790     0.9938     0.9433     0.0505
 67 H      0.9065     1.0000     0.0935     0.9820     0.9306     0.0513
 68 H      0.9380     1.0000     0.0620     0.9866     0.9309     0.0557
 69 H      0.9198     1.0000     0.0802     0.9891     0.9383     0.0508
 70 H      0.9057     1.0000     0.0943     0.9823     0.9288     0.0536
 71 H      0.9132     1.0000     0.0868     0.9850     0.9314     0.0535
 72 H      0.9127     1.0000     0.0873     0.9888     0.9377     0.0511
 73 H      0.9159     1.0000     0.0841     0.9846     0.9315     0.0531
 74 H      0.9119     1.0000     0.0881     0.9873     0.9348     0.0525
 75 C      6.2032     6.0000    -0.2032     4.0295     3.7030     0.3266
 76 C      6.1300     6.0000    -0.1300     3.9951     3.6761     0.3190
 77 C      6.1831     6.0000    -0.1831     3.9691     3.6483     0.3208
 78 C      6.2190     6.0000    -0.2190     3.9893     3.6667     0.3226
 79 C      6.1046     6.0000    -0.1046     3.9932     3.6842     0.3090
 80 H      0.9168     1.0000     0.0832     0.9866     0.9339     0.0527
 81 H      0.9138     1.0000     0.0862     0.9877     0.9368     0.0509
 82 H      0.9074     1.0000     0.0926     0.9844     0.9327     0.0517
 83 H      0.9217     1.0000     0.0783     0.9909     0.9390     0.0518
 84 H      0.9318     1.0000     0.0682     0.9936     0.9395     0.0542
 85 H      0.9080     1.0000     0.0920     0.9818     0.9292     0.0526
 86 H      0.9056     1.0000     0.0944     0.9771     0.9246     0.0525
 87 H      0.9217     1.0000     0.0783     0.9838     0.9307     0.0531
 88 H      0.9148     1.0000     0.0852     0.9927     0.9444     0.0483
 89 H      0.9184     1.0000     0.0816     0.9884     0.9378     0.0506

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9285 B(  0-C ,  4-C ) :   0.9033 B(  0-C ,  5-H ) :   0.9553 
B(  0-C ,  6-H ) :   0.9500 B(  1-C ,  2-C ) :   0.9243 B(  1-C ,  7-H ) :   0.9529 
B(  1-C ,  8-H ) :   0.9489 B(  2-C ,  3-C ) :   0.9062 B(  2-C ,  9-H ) :   0.9569 
B(  2-C , 10-H ) :   0.9637 B(  3-C ,  4-C ) :   0.9096 B(  3-C , 11-H ) :   0.9459 
B(  3-C , 12-H ) :   0.9539 B(  4-C , 13-H ) :   0.9516 B(  4-C , 14-H ) :   0.9593 
B( 15-C , 16-C ) :   0.9022 B( 15-C , 19-C ) :   0.8945 B( 15-C , 20-H ) :   0.9567 
B( 15-C , 21-H ) :   0.9492 B( 16-C , 17-C ) :   0.9023 B( 16-C , 22-H ) :   0.9441 
B( 16-C , 23-H ) :   0.9488 B( 17-C , 18-C ) :   0.9208 B( 17-C , 24-H ) :   0.9474 
B( 17-C , 25-H ) :   0.9419 B( 18-C , 19-C ) :   0.8993 B( 18-C , 26-H ) :   0.9576 
B( 18-C , 27-H ) :   0.9480 B( 19-C , 28-H ) :   0.9476 B( 19-C , 29-H ) :   0.9596 
B( 30-C , 31-C ) :   0.9187 B( 30-C , 34-C ) :   0.8950 B( 30-C , 35-H ) :   0.9565 
B( 30-C , 36-H ) :   0.9449 B( 31-C , 32-C ) :   0.9115 B( 31-C , 37-H ) :   0.9448 
B( 31-C , 38-H ) :   0.9502 B( 32-C , 33-C ) :   0.9105 B( 32-C , 39-H ) :   0.9493 
B( 32-C , 40-H ) :   0.9583 B( 33-C , 34-C ) :   0.8875 B( 33-C , 41-H ) :   0.9501 
B( 33-C , 42-H ) :   0.9513 B( 34-C , 43-H ) :   0.9579 B( 34-C , 44-H ) :   0.9472 
B( 45-C , 46-C ) :   0.9046 B( 45-C , 49-C ) :   0.9042 B( 45-C , 50-H ) :   0.9523 
B( 45-C , 51-H ) :   0.9537 B( 46-C , 47-C ) :   0.9058 B( 46-C , 52-H ) :   0.9439 
B( 46-C , 53-H ) :   0.9604 B( 47-C , 48-C ) :   0.9123 B( 47-C , 54-H ) :   0.9501 
B( 47-C , 55-H ) :   0.9456 B( 48-C , 49-C ) :   0.9158 B( 48-C , 56-H ) :   0.9412 
B( 48-C , 57-H ) :   0.9535 B( 49-C , 58-H ) :   0.9480 B( 49-C , 59-H ) :   0.9475 
B( 60-C , 61-C ) :   0.9020 B( 60-C , 64-C ) :   0.9295 B( 60-C , 65-H ) :   0.9478 
B( 60-C , 66-H ) :   0.9504 B( 61-C , 62-C ) :   0.8845 B( 61-C , 67-H ) :   0.9415 
B( 61-C , 68-H ) :   0.9613 B( 62-C , 63-C ) :   0.9020 B( 62-C , 69-H ) :   0.9539 
B( 62-C , 70-H ) :   0.9488 B( 63-C , 64-C ) :   0.8989 B( 63-C , 71-H ) :   0.9472 
B( 63-C , 72-H ) :   0.9487 B( 64-C , 73-H ) :   0.9512 B( 64-C , 74-H ) :   0.9481 
B( 75-C , 76-C ) :   0.9114 B( 75-C , 79-C ) :   0.9145 B( 75-C , 80-H ) :   0.9524 
B( 75-C , 81-H ) :   0.9496 B( 76-C , 77-C ) :   0.9049 B( 76-C , 82-H ) :   0.9422 
B( 76-C , 83-H ) :   0.9564 B( 77-C , 78-C ) :   0.8887 B( 77-C , 84-H ) :   0.9576 
B( 77-C , 85-H ) :   0.9452 B( 78-C , 79-C ) :   0.9026 B( 78-C , 86-H ) :   0.9534 
B( 78-C , 87-H ) :   0.9534 B( 79-C , 88-H ) :   0.9591 B( 79-C , 89-H ) :   0.9548 



                *******************************************
                * 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 :   -0.211815
   1 C :   -0.174675
   2 C :   -0.225136
   3 C :   -0.203444
   4 C :   -0.225230
   5 H :    0.102832
   6 H :    0.103768
   7 H :    0.097911
   8 H :    0.104797
   9 H :    0.110973
  10 H :    0.107634
  11 H :    0.117367
  12 H :    0.077054
  13 H :    0.107311
  14 H :    0.107844
  15 C :   -0.269810
  16 C :   -0.227246
  17 C :   -0.192581
  18 C :   -0.247965
  19 C :   -0.191280
  20 H :    0.116515
  21 H :    0.111073
  22 H :    0.118045
  23 H :    0.110805
  24 H :    0.114536
  25 H :    0.120699
  26 H :    0.108871
  27 H :    0.121832
  28 H :    0.115669
  29 H :    0.094304
  30 C :   -0.224422
  31 C :   -0.204258
  32 C :   -0.206255
  33 C :   -0.243042
  34 C :   -0.216348
  35 H :    0.109374
  36 H :    0.115070
  37 H :    0.109687
  38 H :    0.109405
  39 H :    0.109569
  40 H :    0.108926
  41 H :    0.118245
  42 H :    0.106645
  43 H :    0.097357
  44 H :    0.110667
  45 C :   -0.231423
  46 C :   -0.220383
  47 C :   -0.230671
  48 C :   -0.193429
  49 C :   -0.206990
  50 H :    0.100517
  51 H :    0.114211
  52 H :    0.117052
  53 H :    0.103759
  54 H :    0.104436
  55 H :    0.116185
  56 H :    0.111228
  57 H :    0.093224
  58 H :    0.101566
  59 H :    0.120390
  60 C :   -0.206520
  61 C :   -0.187319
  62 C :   -0.267833
  63 C :   -0.225224
  64 C :   -0.212490
  65 H :    0.116631
  66 H :    0.103176
  67 H :    0.117058
  68 H :    0.090086
  69 H :    0.107039
  70 H :    0.119979
  71 H :    0.111277
  72 H :    0.111743
  73 H :    0.109692
  74 H :    0.112697
  75 C :   -0.249894
  76 C :   -0.182438
  77 C :   -0.231766
  78 C :   -0.269173
  79 C :   -0.168470
  80 H :    0.108877
  81 H :    0.110532
  82 H :    0.115580
  83 H :    0.102579
  84 H :    0.098318
  85 H :    0.116307
  86 H :    0.123414
  87 H :    0.107144
  88 H :    0.110317
  89 H :    0.107729
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.281782
   1 C :   -0.277919
   2 C :   -0.280821
   3 C :   -0.262348
   4 C :   -0.265708
   5 H :    0.141664
   6 H :    0.142200
   7 H :    0.136393
   8 H :    0.144184
   9 H :    0.133120
  10 H :    0.140029
  11 H :    0.128308
  12 H :    0.143108
  13 H :    0.133333
  14 H :    0.131269
  15 C :   -0.273873
  16 C :   -0.251685
  17 C :   -0.258325
  18 C :   -0.246357
  19 C :   -0.275949
  20 H :    0.132805
  21 H :    0.129614
  22 H :    0.132003
  23 H :    0.134242
  24 H :    0.136280
  25 H :    0.135532
  26 H :    0.121616
  27 H :    0.127064
  28 H :    0.119560
  29 H :    0.142766
  30 C :   -0.256326
  31 C :   -0.265268
  32 C :   -0.259392
  33 C :   -0.278250
  34 C :   -0.288152
  35 H :    0.127178
  36 H :    0.139404
  37 H :    0.132873
  38 H :    0.139249
  39 H :    0.132700
  40 H :    0.129393
  41 H :    0.130836
  42 H :    0.138958
  43 H :    0.131834
  44 H :    0.141663
  45 C :   -0.257377
  46 C :   -0.264388
  47 C :   -0.254712
  48 C :   -0.259585
  49 C :   -0.268197
  50 H :    0.139974
  51 H :    0.119091
  52 H :    0.133497
  53 H :    0.119680
  54 H :    0.132809
  55 H :    0.125667
  56 H :    0.137828
  57 H :    0.128048
  58 H :    0.136480
  59 H :    0.131076
  60 C :   -0.270960
  61 C :   -0.275725
  62 C :   -0.272606
  63 C :   -0.260369
  64 C :   -0.274773
  65 H :    0.146287
  66 H :    0.133832
  67 H :    0.128565
  68 H :    0.141871
  69 H :    0.121471
  70 H :    0.137022
  71 H :    0.137934
  72 H :    0.127878
  73 H :    0.140642
  74 H :    0.136561
  75 C :   -0.241982
  76 C :   -0.261492
  77 C :   -0.280925
  78 C :   -0.293955
  79 C :   -0.258690
  80 H :    0.131798
  81 H :    0.123279
  82 H :    0.135643
  83 H :    0.135118
  84 H :    0.137889
  85 H :    0.134066
  86 H :    0.140275
  87 H :    0.135857
  88 H :    0.123755
  89 H :    0.134820

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.747128  s :     2.747128
      pz      :     0.987687  p :     2.999004
      px      :     1.008094
      py      :     1.003222
      dz2     :     0.070645  d :     0.478342
      dxz     :     0.108309
      dyz     :     0.124159
      dx2y2   :     0.091185
      dxy     :     0.084044
      f0      :     0.011172  f :     0.057308
      f+1     :     0.005806
      f-1     :     0.008446
      f+2     :     0.007930
      f-2     :     0.008778
      f+3     :     0.006185
      f-3     :     0.008992
  1 C s       :     2.726863  s :     2.726863
      pz      :     1.006166  p :     3.011728
      px      :     1.000229
      py      :     1.005334
      dz2     :     0.097526  d :     0.477657
      dxz     :     0.093551
      dyz     :     0.117314
      dx2y2   :     0.106379
      dxy     :     0.062887
      f0      :     0.010807  f :     0.061672
      f+1     :     0.012646
      f-1     :     0.009513
      f+2     :     0.006023
      f-2     :     0.008117
      f+3     :     0.006546
      f-3     :     0.008021
  2 C s       :     2.724954  s :     2.724954
      pz      :     1.004562  p :     3.010396
      px      :     1.012212
      py      :     0.993623
      dz2     :     0.112386  d :     0.486205
      dxz     :     0.107826
      dyz     :     0.110298
      dx2y2   :     0.099607
      dxy     :     0.056088
      f0      :     0.008546  f :     0.059265
      f+1     :     0.009314
      f-1     :     0.014577
      f+2     :     0.009641
      f-2     :     0.006034
      f+3     :     0.006775
      f-3     :     0.004379
  3 C s       :     2.751272  s :     2.751272
      pz      :     0.987017  p :     3.015671
      px      :     1.020160
      py      :     1.008494
      dz2     :     0.069725  d :     0.442402
      dxz     :     0.103898
      dyz     :     0.114235
      dx2y2   :     0.074261
      dxy     :     0.080283
      f0      :     0.008177  f :     0.053003
      f+1     :     0.005753
      f-1     :     0.010892
      f+2     :     0.006582
      f-2     :     0.008491
      f+3     :     0.004012
      f-3     :     0.009097
  4 C s       :     2.757426  s :     2.757426
      pz      :     1.000350  p :     3.009314
      px      :     1.015898
      py      :     0.993066
      dz2     :     0.119986  d :     0.447279
      dxz     :     0.076068
      dyz     :     0.098063
      dx2y2   :     0.087193
      dxy     :     0.065968
      f0      :     0.008508  f :     0.051691
      f+1     :     0.009511
      f-1     :     0.008905
      f+2     :     0.007415
      f-2     :     0.009024
      f+3     :     0.005635
      f-3     :     0.002693
  5 H s       :     0.795303  s :     0.795303
      pz      :     0.019321  p :     0.063033
      px      :     0.017931
      py      :     0.025781
  6 H s       :     0.796718  s :     0.796718
      pz      :     0.019701  p :     0.061083
      px      :     0.026882
      py      :     0.014499
  7 H s       :     0.790932  s :     0.790932
      pz      :     0.022174  p :     0.072674
      px      :     0.019131
      py      :     0.031369
  8 H s       :     0.793158  s :     0.793158
      pz      :     0.014829  p :     0.062659
      px      :     0.032161
      py      :     0.015669
  9 H s       :     0.797261  s :     0.797261
      pz      :     0.016720  p :     0.069620
      px      :     0.019051
      py      :     0.033848
 10 H s       :     0.786107  s :     0.786107
      pz      :     0.021378  p :     0.073863
      px      :     0.034112
      py      :     0.018373
 11 H s       :     0.801819  s :     0.801819
      pz      :     0.022580  p :     0.069873
      px      :     0.028628
      py      :     0.018665
 12 H s       :     0.795972  s :     0.795972
      pz      :     0.021735  p :     0.060920
      px      :     0.020091
      py      :     0.019094
 13 H s       :     0.801344  s :     0.801344
      pz      :     0.014225  p :     0.065322
      px      :     0.035297
      py      :     0.015800
 14 H s       :     0.802880  s :     0.802880
      pz      :     0.014644  p :     0.065850
      px      :     0.019225
      py      :     0.031981
 15 C s       :     2.790355  s :     2.790355
      pz      :     1.031002  p :     3.035606
      px      :     1.000771
      py      :     1.003833
      dz2     :     0.068052  d :     0.404409
      dxz     :     0.092090
      dyz     :     0.074550
      dx2y2   :     0.092677
      dxy     :     0.077041
      f0      :     0.007614  f :     0.043503
      f+1     :     0.004392
      f-1     :     0.005371
      f+2     :     0.007464
      f-2     :     0.005897
      f+3     :     0.006082
      f-3     :     0.006684
 16 C s       :     2.807614  s :     2.807614
      pz      :     1.017534  p :     3.026267
      px      :     1.000635
      py      :     1.008098
      dz2     :     0.084031  d :     0.377686
      dxz     :     0.065971
      dyz     :     0.071881
      dx2y2   :     0.061577
      dxy     :     0.094226
      f0      :     0.003335  f :     0.040118
      f+1     :     0.005854
      f-1     :     0.006806
      f+2     :     0.006995
      f-2     :     0.006096
      f+3     :     0.004513
      f-3     :     0.006519
 17 C s       :     2.799074  s :     2.799074
      pz      :     1.012994  p :     3.025806
      px      :     1.004693
      py      :     1.008120
      dz2     :     0.053889  d :     0.391229
      dxz     :     0.095107
      dyz     :     0.090789
      dx2y2   :     0.079416
      dxy     :     0.072028
      f0      :     0.006120  f :     0.042216
      f+1     :     0.005287
      f-1     :     0.005785
      f+2     :     0.006057
      f-2     :     0.006482
      f+3     :     0.006375
      f-3     :     0.006111
 18 C s       :     2.786455  s :     2.786455
      pz      :     1.026116  p :     3.032038
      px      :     0.998471
      py      :     1.007452
      dz2     :     0.074691  d :     0.385762
      dxz     :     0.069199
      dyz     :     0.062700
      dx2y2   :     0.074858
      dxy     :     0.104315
      f0      :     0.004890  f :     0.042100
      f+1     :     0.006371
      f-1     :     0.004060
      f+2     :     0.004957
      f-2     :     0.006923
      f+3     :     0.006933
      f-3     :     0.007966
 19 C s       :     2.782016  s :     2.782016
      pz      :     1.023376  p :     3.027374
      px      :     0.999256
      py      :     1.004742
      dz2     :     0.108488  d :     0.419925
      dxz     :     0.045168
      dyz     :     0.088398
      dx2y2   :     0.099567
      dxy     :     0.078304
      f0      :     0.006258  f :     0.046633
      f+1     :     0.004637
      f-1     :     0.007794
      f+2     :     0.006294
      f-2     :     0.007908
      f+3     :     0.006428
      f-3     :     0.007315
 20 H s       :     0.798754  s :     0.798754
      pz      :     0.021000  p :     0.068441
      px      :     0.030932
      py      :     0.016509
 21 H s       :     0.808016  s :     0.808016
      pz      :     0.015981  p :     0.062370
      px      :     0.014823
      py      :     0.031566
 22 H s       :     0.802296  s :     0.802296
      pz      :     0.014044  p :     0.065700
      px      :     0.028772
      py      :     0.022884
 23 H s       :     0.803247  s :     0.803247
      pz      :     0.030947  p :     0.062511
      px      :     0.016483
      py      :     0.015081
 24 H s       :     0.799620  s :     0.799620
      pz      :     0.021266  p :     0.064099
      px      :     0.025979
      py      :     0.016854
 25 H s       :     0.801620  s :     0.801620
      pz      :     0.021408  p :     0.062848
      px      :     0.014320
      py      :     0.027120
 26 H s       :     0.805007  s :     0.805007
      pz      :     0.036159  p :     0.073378
      px      :     0.019092
      py      :     0.018127
 27 H s       :     0.805559  s :     0.805559
      pz      :     0.017377  p :     0.067378
      px      :     0.023343
      py      :     0.026658
 28 H s       :     0.809323  s :     0.809323
      pz      :     0.036601  p :     0.071117
      px      :     0.016513
      py      :     0.018002
 29 H s       :     0.800217  s :     0.800217
      pz      :     0.013139  p :     0.057017
      px      :     0.031059
      py      :     0.012819
 30 C s       :     2.781941  s :     2.781941
      pz      :     1.011137  p :     3.024421
      px      :     1.008257
      py      :     1.005027
      dz2     :     0.060316  d :     0.403683
      dxz     :     0.092172
      dyz     :     0.089722
      dx2y2   :     0.066509
      dxy     :     0.094964
      f0      :     0.005375  f :     0.046281
      f+1     :     0.006359
      f-1     :     0.007315
      f+2     :     0.005303
      f-2     :     0.007337
      f+3     :     0.008294
      f-3     :     0.006298
 31 C s       :     2.784654  s :     2.784654
      pz      :     1.008909  p :     3.022152
      px      :     1.003002
      py      :     1.010241
      dz2     :     0.089568  d :     0.411406
      dxz     :     0.070439
      dyz     :     0.053696
      dx2y2   :     0.106792
      dxy     :     0.090910
      f0      :     0.006277  f :     0.047056
      f+1     :     0.005230
      f-1     :     0.002595
      f+2     :     0.006930
      f-2     :     0.009157
      f+3     :     0.009399
      f-3     :     0.007469
 32 C s       :     2.779383  s :     2.779383
      pz      :     1.012536  p :     3.019612
      px      :     0.997684
      py      :     1.009392
      dz2     :     0.082129  d :     0.414895
      dxz     :     0.065816
      dyz     :     0.092464
      dx2y2   :     0.078762
      dxy     :     0.095724
      f0      :     0.005289  f :     0.045502
      f+1     :     0.005953
      f-1     :     0.007572
      f+2     :     0.005872
      f-2     :     0.006771
      f+3     :     0.006190
      f-3     :     0.007854
 33 C s       :     2.775628  s :     2.775628
      pz      :     1.006607  p :     3.023041
      px      :     1.017838
      py      :     0.998596
      dz2     :     0.080423  d :     0.429941
      dxz     :     0.113050
      dyz     :     0.048816
      dx2y2   :     0.101310
      dxy     :     0.086341
      f0      :     0.005923  f :     0.049641
      f+1     :     0.007268
      f-1     :     0.005368
      f+2     :     0.009356
      f-2     :     0.004973
      f+3     :     0.006239
      f-3     :     0.010513
 34 C s       :     2.771607  s :     2.771607
      pz      :     1.009877  p :     3.025998
      px      :     1.023794
      py      :     0.992327
      dz2     :     0.094210  d :     0.440107
      dxz     :     0.089814
      dyz     :     0.050687
      dx2y2   :     0.095874
      dxy     :     0.109522
      f0      :     0.006023  f :     0.050439
      f+1     :     0.005864
      f-1     :     0.006375
      f+2     :     0.009602
      f-2     :     0.005043
      f+3     :     0.008305
      f-3     :     0.009227
 35 H s       :     0.801624  s :     0.801624
      pz      :     0.028325  p :     0.071198
      px      :     0.020992
      py      :     0.021881
 36 H s       :     0.798408  s :     0.798408
      pz      :     0.020084  p :     0.062188
      px      :     0.020060
      py      :     0.022044
 37 H s       :     0.803504  s :     0.803504
      pz      :     0.017681  p :     0.063623
      px      :     0.014096
      py      :     0.031846
 38 H s       :     0.798947  s :     0.798947
      pz      :     0.035012  p :     0.061804
      px      :     0.014139
      py      :     0.012653
 39 H s       :     0.804128  s :     0.804128
      pz      :     0.015020  p :     0.063172
      px      :     0.028851
      py      :     0.019301
 40 H s       :     0.799768  s :     0.799768
      pz      :     0.031634  p :     0.070839
      px      :     0.017411
      py      :     0.021795
 41 H s       :     0.805052  s :     0.805052
      pz      :     0.029354  p :     0.064113
      px      :     0.019851
      py      :     0.014908
 42 H s       :     0.800639  s :     0.800639
      pz      :     0.014917  p :     0.060403
      px      :     0.013776
      py      :     0.031710
 43 H s       :     0.799101  s :     0.799101
      pz      :     0.034845  p :     0.069065
      px      :     0.017204
      py      :     0.017016
 44 H s       :     0.799682  s :     0.799682
      pz      :     0.012944  p :     0.058655
      px      :     0.015284
      py      :     0.030427
 45 C s       :     2.780384  s :     2.780384
      pz      :     1.013764  p :     3.015766
      px      :     0.993799
      py      :     1.008203
      dz2     :     0.077894  d :     0.415502
      dxz     :     0.082101
      dyz     :     0.061166
      dx2y2   :     0.087380
      dxy     :     0.106961
      f0      :     0.005123  f :     0.045725
      f+1     :     0.005506
      f-1     :     0.005877
      f+2     :     0.006442
      f-2     :     0.006142
      f+3     :     0.009739
      f-3     :     0.006896
 46 C s       :     2.775589  s :     2.775589
      pz      :     1.039049  p :     3.033272
      px      :     0.994866
      py      :     0.999357
      dz2     :     0.097202  d :     0.409927
      dxz     :     0.071477
      dyz     :     0.042515
      dx2y2   :     0.111985
      dxy     :     0.086748
      f0      :     0.006508  f :     0.045599
      f+1     :     0.005328
      f-1     :     0.003875
      f+2     :     0.007329
      f-2     :     0.005758
      f+3     :     0.007022
      f-3     :     0.009780
 47 C s       :     2.790801  s :     2.790801
      pz      :     1.031821  p :     3.024905
      px      :     0.995350
      py      :     0.997735
      dz2     :     0.071717  d :     0.396163
      dxz     :     0.067363
      dyz     :     0.073223
      dx2y2   :     0.088001
      dxy     :     0.095860
      f0      :     0.004399  f :     0.042842
      f+1     :     0.003437
      f-1     :     0.007370
      f+2     :     0.004637
      f-2     :     0.006432
      f+3     :     0.006805
      f-3     :     0.009762
 48 C s       :     2.792632  s :     2.792632
      pz      :     1.025670  p :     3.016086
      px      :     0.994709
      py      :     0.995707
      dz2     :     0.045822  d :     0.408079
      dxz     :     0.062521
      dyz     :     0.102949
      dx2y2   :     0.094887
      dxy     :     0.101900
      f0      :     0.004418  f :     0.042788
      f+1     :     0.004264
      f-1     :     0.005158
      f+2     :     0.005166
      f-2     :     0.005602
      f+3     :     0.010064
      f-3     :     0.008117
 49 C s       :     2.777324  s :     2.777324
      pz      :     1.019078  p :     3.030515
      px      :     1.000890
      py      :     1.010548
      dz2     :     0.088340  d :     0.413215
      dxz     :     0.069218
      dyz     :     0.065851
      dx2y2   :     0.088619
      dxy     :     0.101187
      f0      :     0.005729  f :     0.047144
      f+1     :     0.003339
      f-1     :     0.006647
      f+2     :     0.006445
      f-2     :     0.007288
      f+3     :     0.009863
      f-3     :     0.007834
 50 H s       :     0.801983  s :     0.801983
      pz      :     0.030553  p :     0.058043
      px      :     0.014987
      py      :     0.012503
 51 H s       :     0.807446  s :     0.807446
      pz      :     0.021999  p :     0.073463
      px      :     0.022215
      py      :     0.029249
 52 H s       :     0.805388  s :     0.805388
      pz      :     0.015259  p :     0.061115
      px      :     0.013745
      py      :     0.032111
 53 H s       :     0.804016  s :     0.804016
      pz      :     0.038808  p :     0.076305
      px      :     0.019169
      py      :     0.018328
 54 H s       :     0.803127  s :     0.803127
      pz      :     0.032026  p :     0.064064
      px      :     0.014986
      py      :     0.017053
 55 H s       :     0.807751  s :     0.807751
      pz      :     0.019504  p :     0.066582
      px      :     0.031318
      py      :     0.015760
 56 H s       :     0.804480  s :     0.804480
      pz      :     0.026243  p :     0.057692
      px      :     0.012589
      py      :     0.018861
 57 H s       :     0.803904  s :     0.803904
      pz      :     0.030361  p :     0.068048
      px      :     0.014776
      py      :     0.022911
 58 H s       :     0.800154  s :     0.800154
      pz      :     0.033825  p :     0.063366
      px      :     0.014099
      py      :     0.015442
 59 H s       :     0.801966  s :     0.801966
      pz      :     0.019322  p :     0.066958
      px      :     0.027779
      py      :     0.019857
 60 C s       :     2.778912  s :     2.778912
      pz      :     1.008405  p :     3.027695
      px      :     1.013787
      py      :     1.005503
      dz2     :     0.071988  d :     0.415280
      dxz     :     0.096405
      dyz     :     0.094066
      dx2y2   :     0.073815
      dxy     :     0.079005
      f0      :     0.010952  f :     0.049074
      f+1     :     0.003939
      f-1     :     0.008559
      f+2     :     0.005703
      f-2     :     0.005846
      f+3     :     0.004834
      f-3     :     0.009240
 61 C s       :     2.782567  s :     2.782567
      pz      :     1.003666  p :     3.015446
      px      :     1.011740
      py      :     1.000040
      dz2     :     0.086161  d :     0.428752
      dxz     :     0.092306
      dyz     :     0.102636
      dx2y2   :     0.063390
      dxy     :     0.084259
      f0      :     0.009428  f :     0.048960
      f+1     :     0.006506
      f-1     :     0.008915
      f+2     :     0.005245
      f-2     :     0.006886
      f+3     :     0.004902
      f-3     :     0.007078
 62 C s       :     2.783232  s :     2.783232
      pz      :     1.011176  p :     3.034476
      px      :     1.032989
      py      :     0.990311
      dz2     :     0.103149  d :     0.409130
      dxz     :     0.073576
      dyz     :     0.092978
      dx2y2   :     0.067262
      dxy     :     0.072164
      f0      :     0.006868  f :     0.045768
      f+1     :     0.008470
      f-1     :     0.011229
      f+2     :     0.005695
      f-2     :     0.004444
      f+3     :     0.005459
      f-3     :     0.003603
 63 C s       :     2.790441  s :     2.790441
      pz      :     1.005105  p :     3.024007
      px      :     1.023240
      py      :     0.995662
      dz2     :     0.058605  d :     0.400963
      dxz     :     0.098173
      dyz     :     0.098223
      dx2y2   :     0.075094
      dxy     :     0.070868
      f0      :     0.007768  f :     0.044958
      f+1     :     0.002842
      f-1     :     0.009811
      f+2     :     0.006229
      f-2     :     0.006541
      f+3     :     0.004837
      f-3     :     0.006930
 64 C s       :     2.780137  s :     2.780137
      pz      :     1.003914  p :     3.022071
      px      :     1.017240
      py      :     1.000917
      dz2     :     0.120339  d :     0.424600
      dxz     :     0.069795
      dyz     :     0.102566
      dx2y2   :     0.048273
      dxy     :     0.083626
      f0      :     0.007724  f :     0.047966
      f+1     :     0.009034
      f-1     :     0.008701
      f+2     :     0.007750
      f-2     :     0.007439
      f+3     :     0.003692
      f-3     :     0.003625
 65 H s       :     0.792876  s :     0.792876
      pz      :     0.018734  p :     0.060837
      px      :     0.026542
      py      :     0.015561
 66 H s       :     0.796133  s :     0.796133
      pz      :     0.019320  p :     0.070035
      px      :     0.029160
      py      :     0.021555
 67 H s       :     0.806611  s :     0.806611
      pz      :     0.018265  p :     0.064824
      px      :     0.031164
      py      :     0.015395
 68 H s       :     0.795911  s :     0.795911
      pz      :     0.016179  p :     0.062217
      px      :     0.025711
      py      :     0.020327
 69 H s       :     0.806467  s :     0.806467
      pz      :     0.018268  p :     0.072061
      px      :     0.036359
      py      :     0.017435
 70 H s       :     0.802654  s :     0.802654
      pz      :     0.013205  p :     0.060324
      px      :     0.019092
      py      :     0.028028
 71 H s       :     0.801969  s :     0.801969
      pz      :     0.020349  p :     0.060096
      px      :     0.024134
      py      :     0.015613
 72 H s       :     0.804114  s :     0.804114
      pz      :     0.020675  p :     0.068008
      px      :     0.031130
      py      :     0.016203
 73 H s       :     0.797255  s :     0.797255
      pz      :     0.013976  p :     0.062103
      px      :     0.022525
      py      :     0.025602
 74 H s       :     0.800781  s :     0.800781
      pz      :     0.013481  p :     0.062658
      px      :     0.032975
      py      :     0.016202
 75 C s       :     2.796317  s :     2.796317
      pz      :     0.993576  p :     3.017525
      px      :     1.018680
      py      :     1.005269
      dz2     :     0.088122  d :     0.385572
      dxz     :     0.075167
      dyz     :     0.081946
      dx2y2   :     0.054372
      dxy     :     0.085966
      f0      :     0.007572  f :     0.042567
      f+1     :     0.004512
      f-1     :     0.007365
      f+2     :     0.008344
      f-2     :     0.005593
      f+3     :     0.004986
      f-3     :     0.004195
 76 C s       :     2.787090  s :     2.787090
      pz      :     0.999349  p :     3.026696
      px      :     1.020228
      py      :     1.007120
      dz2     :     0.092095  d :     0.401837
      dxz     :     0.043970
      dyz     :     0.102640
      dx2y2   :     0.099359
      dxy     :     0.063774
      f0      :     0.006593  f :     0.045868
      f+1     :     0.006549
      f-1     :     0.007198
      f+2     :     0.004355
      f-2     :     0.008313
      f+3     :     0.006636
      f-3     :     0.006225
 77 C s       :     2.776329  s :     2.776329
      pz      :     1.009778  p :     3.027836
      px      :     1.012308
      py      :     1.005749
      dz2     :     0.081917  d :     0.428199
      dxz     :     0.099365
      dyz     :     0.088139
      dx2y2   :     0.073806
      dxy     :     0.084972
      f0      :     0.008438  f :     0.048562
      f+1     :     0.005103
      f-1     :     0.008802
      f+2     :     0.009275
      f-2     :     0.004983
      f+3     :     0.005387
      f-3     :     0.006573
 78 C s       :     2.765057  s :     2.765057
      pz      :     1.007139  p :     3.026301
      px      :     1.008270
      py      :     1.010891
      dz2     :     0.106415  d :     0.450878
      dxz     :     0.069858
      dyz     :     0.109978
      dx2y2   :     0.084947
      dxy     :     0.079680
      f0      :     0.008488  f :     0.051720
      f+1     :     0.007666
      f-1     :     0.009997
      f+2     :     0.005247
      f-2     :     0.008880
      f+3     :     0.006931
      f-3     :     0.004511
 79 C s       :     2.761500  s :     2.761500
      pz      :     1.003394  p :     3.029823
      px      :     1.019926
      py      :     1.006502
      dz2     :     0.075776  d :     0.418559
      dxz     :     0.077767
      dyz     :     0.094147
      dx2y2   :     0.076889
      dxy     :     0.093980
      f0      :     0.004766  f :     0.048808
      f+1     :     0.005495
      f-1     :     0.010601
      f+2     :     0.007582
      f-2     :     0.006474
      f+3     :     0.005310
      f-3     :     0.008580
 80 H s       :     0.804633  s :     0.804633
      pz      :     0.016650  p :     0.063568
      px      :     0.031571
      py      :     0.015347
 81 H s       :     0.807992  s :     0.807992
      pz      :     0.015801  p :     0.068729
      px      :     0.023711
      py      :     0.029217
 82 H s       :     0.800974  s :     0.800974
      pz      :     0.029892  p :     0.063383
      px      :     0.015970
      py      :     0.017521
 83 H s       :     0.798728  s :     0.798728
      pz      :     0.014753  p :     0.066154
      px      :     0.036422
      py      :     0.014979
 84 H s       :     0.795368  s :     0.795368
      pz      :     0.022179  p :     0.066743
      px      :     0.030031
      py      :     0.014533
 85 H s       :     0.803985  s :     0.803985
      pz      :     0.014712  p :     0.061949
      px      :     0.021554
      py      :     0.025683
 86 H s       :     0.797808  s :     0.797808
      pz      :     0.013247  p :     0.061917
      px      :     0.033911
      py      :     0.014760
 87 H s       :     0.800272  s :     0.800272
      pz      :     0.018350  p :     0.063871
      px      :     0.019050
      py      :     0.026471
 88 H s       :     0.802248  s :     0.802248
      pz      :     0.019054  p :     0.073997
      px      :     0.033074
      py      :     0.021869
 89 H s       :     0.796705  s :     0.796705
      pz      :     0.028880  p :     0.068475
      px      :     0.023446
      py      :     0.016149


                      *****************************
                      * 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      6.2118     6.0000    -0.2118     3.9773     3.6718     0.3054
  1 C      6.1747     6.0000    -0.1747     4.0102     3.7158     0.2943
  2 C      6.2251     6.0000    -0.2251     4.0012     3.7004     0.3007
  3 C      6.2034     6.0000    -0.2034     3.9750     3.6667     0.3082
  4 C      6.2252     6.0000    -0.2252     3.9902     3.6796     0.3105
  5 H      0.8972     1.0000     0.1028     0.9793     0.9276     0.0518
  6 H      0.8962     1.0000     0.1038     0.9756     0.9234     0.0521
  7 H      0.9021     1.0000     0.0979     0.9869     0.9395     0.0475
  8 H      0.8952     1.0000     0.1048     0.9786     0.9287     0.0499
  9 H      0.8890     1.0000     0.1110     0.9792     0.9306     0.0486
 10 H      0.8924     1.0000     0.1076     0.9707     0.9209     0.0497
 11 H      0.8826     1.0000     0.1174     0.9804     0.9319     0.0484
 12 H      0.9229     1.0000     0.0771     0.9993     0.9449     0.0545
 13 H      0.8927     1.0000     0.1073     0.9773     0.9261     0.0512
 14 H      0.8922     1.0000     0.1078     0.9741     0.9231     0.0510
 15 C      6.2698     6.0000    -0.2698     3.9893     3.6607     0.3286
 16 C      6.2272     6.0000    -0.2272     3.9843     3.6560     0.3282
 17 C      6.1926     6.0000    -0.1926     3.9804     3.6579     0.3225
 18 C      6.2480     6.0000    -0.2480     4.0165     3.6971     0.3194
 19 C      6.1913     6.0000    -0.1913     3.9569     3.6360     0.3210
 20 H      0.8835     1.0000     0.1165     0.9689     0.9174     0.0515
 21 H      0.8889     1.0000     0.1111     0.9788     0.9251     0.0537
 22 H      0.8820     1.0000     0.1180     0.9790     0.9280     0.0511
 23 H      0.8892     1.0000     0.1108     0.9812     0.9286     0.0526
 24 H      0.8855     1.0000     0.1145     0.9764     0.9248     0.0515
 25 H      0.8793     1.0000     0.1207     0.9806     0.9294     0.0512
 26 H      0.8911     1.0000     0.1089     0.9813     0.9324     0.0489
 27 H      0.8782     1.0000     0.1218     0.9748     0.9252     0.0496
 28 H      0.8843     1.0000     0.1157     0.9759     0.9262     0.0497
 29 H      0.9057     1.0000     0.0943     0.9856     0.9309     0.0547
 30 C      6.2244     6.0000    -0.2244     3.9978     3.6824     0.3155
 31 C      6.2043     6.0000    -0.2043     3.9911     3.6757     0.3154
 32 C      6.2063     6.0000    -0.2063     3.9826     3.6681     0.3145
 33 C      6.2430     6.0000    -0.2430     3.9761     3.6587     0.3174
 34 C      6.2163     6.0000    -0.2163     3.9357     3.6188     0.3169
 35 H      0.8906     1.0000     0.1094     0.9823     0.9337     0.0485
 36 H      0.8849     1.0000     0.1151     0.9784     0.9271     0.0513
 37 H      0.8903     1.0000     0.1097     0.9792     0.9285     0.0507
 38 H      0.8906     1.0000     0.1094     0.9808     0.9290     0.0518
 39 H      0.8904     1.0000     0.1096     0.9815     0.9299     0.0516
 40 H      0.8911     1.0000     0.1089     0.9789     0.9292     0.0496
 41 H      0.8818     1.0000     0.1182     0.9765     0.9259     0.0505
 42 H      0.8934     1.0000     0.1066     0.9765     0.9235     0.0530
 43 H      0.9026     1.0000     0.0974     0.9910     0.9402     0.0507
 44 H      0.8893     1.0000     0.1107     0.9761     0.9225     0.0536
 45 C      6.2314     6.0000    -0.2314     3.9809     3.6628     0.3180
 46 C      6.2204     6.0000    -0.2204     3.9840     3.6697     0.3143
 47 C      6.2307     6.0000    -0.2307     4.0018     3.6813     0.3205
 48 C      6.1934     6.0000    -0.1934     4.0042     3.6841     0.3201
 49 C      6.2070     6.0000    -0.2070     3.9934     3.6803     0.3131
 50 H      0.8995     1.0000     0.1005     0.9771     0.9226     0.0544
 51 H      0.8858     1.0000     0.1142     0.9774     0.9296     0.0479
 52 H      0.8829     1.0000     0.1171     0.9754     0.9239     0.0515
 53 H      0.8962     1.0000     0.1038     0.9799     0.9314     0.0485
 54 H      0.8956     1.0000     0.1044     0.9756     0.9233     0.0523
 55 H      0.8838     1.0000     0.1162     0.9806     0.9304     0.0503
 56 H      0.8888     1.0000     0.1112     0.9751     0.9216     0.0535
 57 H      0.9068     1.0000     0.0932     0.9966     0.9440     0.0526
 58 H      0.8984     1.0000     0.1016     0.9779     0.9265     0.0514
 59 H      0.8796     1.0000     0.1204     0.9788     0.9297     0.0492
 60 C      6.2065     6.0000    -0.2065     3.9994     3.6863     0.3131
 61 C      6.1873     6.0000    -0.1873     3.9305     3.6120     0.3185
 62 C      6.2678     6.0000    -0.2678     3.9642     3.6443     0.3199
 63 C      6.2252     6.0000    -0.2252     3.9671     3.6490     0.3181
 64 C      6.2125     6.0000    -0.2125     3.9948     3.6800     0.3148
 65 H      0.8834     1.0000     0.1166     0.9795     0.9277     0.0518
 66 H      0.8968     1.0000     0.1032     0.9869     0.9375     0.0495
 67 H      0.8829     1.0000     0.1171     0.9771     0.9268     0.0503
 68 H      0.9099     1.0000     0.0901     0.9787     0.9241     0.0546
 69 H      0.8930     1.0000     0.1070     0.9812     0.9315     0.0496
 70 H      0.8800     1.0000     0.1200     0.9747     0.9223     0.0524
 71 H      0.8887     1.0000     0.1113     0.9780     0.9256     0.0524
 72 H      0.8883     1.0000     0.1117     0.9816     0.9316     0.0500
 73 H      0.8903     1.0000     0.1097     0.9774     0.9254     0.0520
 74 H      0.8873     1.0000     0.1127     0.9798     0.9284     0.0514
 75 C      6.2499     6.0000    -0.2499     4.0023     3.6796     0.3227
 76 C      6.1824     6.0000    -0.1824     3.9810     3.6661     0.3150
 77 C      6.2318     6.0000    -0.2318     3.9521     3.6357     0.3164
 78 C      6.2692     6.0000    -0.2692     3.9715     3.6533     0.3182
 79 C      6.1685     6.0000    -0.1685     3.9782     3.6730     0.3052
 80 H      0.8911     1.0000     0.1089     0.9788     0.9271     0.0517
 81 H      0.8895     1.0000     0.1105     0.9810     0.9312     0.0498
 82 H      0.8844     1.0000     0.1156     0.9789     0.9282     0.0507
 83 H      0.8974     1.0000     0.1026     0.9833     0.9325     0.0509
 84 H      0.9017     1.0000     0.0983     0.9847     0.9319     0.0528
 85 H      0.8837     1.0000     0.1163     0.9756     0.9241     0.0515
 86 H      0.8766     1.0000     0.1234     0.9690     0.9178     0.0512
 87 H      0.8929     1.0000     0.1071     0.9752     0.9233     0.0519
 88 H      0.8897     1.0000     0.1103     0.9862     0.9389     0.0472
 89 H      0.8923     1.0000     0.1077     0.9803     0.9308     0.0496

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9357 B(  0-C ,  4-C ) :   0.9138 B(  0-C ,  5-H ) :   0.9421 
B(  0-C ,  6-H ) :   0.9342 B(  1-C ,  2-C ) :   0.9276 B(  1-C ,  7-H ) :   0.9421 
B(  1-C ,  8-H ) :   0.9378 B(  2-C ,  3-C ) :   0.9147 B(  2-C ,  9-H ) :   0.9440 
B(  2-C , 10-H ) :   0.9516 B(  3-C ,  4-C ) :   0.9159 B(  3-C , 11-H ) :   0.9332 
B(  3-C , 12-H ) :   0.9427 B(  4-C , 13-H ) :   0.9354 B(  4-C , 14-H ) :   0.9473 
B( 15-C , 16-C ) :   0.9073 B( 15-C , 19-C ) :   0.9107 B( 15-C , 20-H ) :   0.9431 
B( 15-C , 21-H ) :   0.9314 B( 16-C , 17-C ) :   0.9139 B( 16-C , 22-H ) :   0.9298 
B( 16-C , 23-H ) :   0.9347 B( 17-C , 18-C ) :   0.9257 B( 17-C , 24-H ) :   0.9357 
B( 17-C , 25-H ) :   0.9281 B( 18-C , 19-C ) :   0.9056 B( 18-C , 26-H ) :   0.9459 
B( 18-C , 27-H ) :   0.9343 B( 19-C , 28-H ) :   0.9368 B( 19-C , 29-H ) :   0.9435 
B( 30-C , 31-C ) :   0.9254 B( 30-C , 34-C ) :   0.8995 B( 30-C , 35-H ) :   0.9447 
B( 30-C , 36-H ) :   0.9338 B( 31-C , 32-C ) :   0.9206 B( 31-C , 37-H ) :   0.9323 
B( 31-C , 38-H ) :   0.9375 B( 32-C , 33-C ) :   0.9137 B( 32-C , 39-H ) :   0.9348 
B( 32-C , 40-H ) :   0.9461 B( 33-C , 34-C ) :   0.9020 B( 33-C , 41-H ) :   0.9353 
B( 33-C , 42-H ) :   0.9386 B( 34-C , 43-H ) :   0.9456 B( 34-C , 44-H ) :   0.9351 
B( 45-C , 46-C ) :   0.9116 B( 45-C , 49-C ) :   0.9111 B( 45-C , 50-H ) :   0.9387 
B( 45-C , 51-H ) :   0.9432 B( 46-C , 47-C ) :   0.9149 B( 46-C , 52-H ) :   0.9308 
B( 46-C , 53-H ) :   0.9500 B( 47-C , 48-C ) :   0.9219 B( 47-C , 54-H ) :   0.9359 
B( 47-C , 55-H ) :   0.9331 B( 48-C , 49-C ) :   0.9289 B( 48-C , 56-H ) :   0.9243 
B( 48-C , 57-H ) :   0.9416 B( 49-C , 58-H ) :   0.9343 B( 49-C , 59-H ) :   0.9353 
B( 60-C , 61-C ) :   0.9041 B( 60-C , 64-C ) :   0.9354 B( 60-C , 65-H ) :   0.9360 
B( 60-C , 66-H ) :   0.9401 B( 61-C , 62-C ) :   0.8928 B( 61-C , 67-H ) :   0.9317 
B( 61-C , 68-H ) :   0.9487 B( 62-C , 63-C ) :   0.9044 B( 62-C , 69-H ) :   0.9432 
B( 62-C , 70-H ) :   0.9361 B( 63-C , 64-C ) :   0.9104 B( 63-C , 71-H ) :   0.9356 
B( 63-C , 72-H ) :   0.9382 B( 64-C , 73-H ) :   0.9384 B( 64-C , 74-H ) :   0.9352 
B( 75-C , 76-C ) :   0.9160 B( 75-C , 79-C ) :   0.9148 B( 75-C , 80-H ) :   0.9411 
B( 75-C , 81-H ) :   0.9388 B( 76-C , 77-C ) :   0.9161 B( 76-C , 82-H ) :   0.9311 
B( 76-C , 83-H ) :   0.9438 B( 77-C , 78-C ) :   0.8928 B( 77-C , 84-H ) :   0.9431 
B( 77-C , 85-H ) :   0.9332 B( 78-C , 79-C ) :   0.9148 B( 78-C , 86-H ) :   0.9395 
B( 78-C , 87-H ) :   0.9390 B( 79-C , 88-H ) :   0.9490 B( 79-C , 89-H ) :   0.9417 



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

Total time                : 1733.370 sec
Integral trafo            :   17.390 sec (  1.0%)
FC preparation            :   40.247 sec (  2.3%)
I/O of integrals          :    0.586 sec (  0.0%)
K(i,j) Operators          :   99.620 sec (  5.7%)
T(i,j) pair energies      :    8.217 sec (  0.5%)
V-calculation             :    0.122 sec (  0.0%)
V**(-1/2)                 :    0.857 sec (  0.0%)
Gamma(ia|P)               :   91.797 sec (  5.3%)
Gamma-Trafo               :    6.734 sec (  0.4%)
D(virtual)                :    2.748 sec (  0.2%)
D(internal)               :  263.144 sec ( 15.2%)
W(virtual)                :    5.493 sec (  0.3%)
W(internal)               :  577.044 sec ( 33.3%)
L(virtual)                :   77.905 sec (  4.5%)
L(internal)               :    3.386 sec (  0.2%)
G(D)                      :   20.171 sec (  1.2%)
G(Z)                      :   21.005 sec (  1.2%)
Z-Vector Solution         :   51.696 sec (  3.0%)
3-Index Derivative        :  105.104 sec (  6.1%)
2-Index Derivative        :    1.202 sec (  0.1%)
Separable Gradient (RIJ)  :   21.172 sec (  1.2%)
Separable Gradient (COSX) :  164.856 sec (  9.5%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.254259252 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.04534900  -0.05404867   0.05183079
  1:   0.02590672  -0.00822674   0.01485603
  2:   0.02718775   0.02518377  -0.04258361
  3:   0.00889183  -0.03655355  -0.02149953
  4:  -0.02709633  -0.02296289  -0.01620371
  5:   0.00074979   0.00928714   0.00927195
  6:   0.00889567  -0.00150927  -0.00295835
  7:  -0.00296579   0.03033727   0.03242721
  8:   0.00233729   0.01080550  -0.00257870
  9:  -0.01614218   0.02147817  -0.00349338
 10:   0.03739670   0.00286330  -0.02416956
 11:  -0.02250621   0.00742476  -0.00286872
 12:  -0.00200953   0.01002587   0.00797471
 13:  -0.00527619   0.00717311   0.00001931
 14:   0.01061362  -0.00146304  -0.00166985
 15:  -0.01861287   0.02556545  -0.00439604
 16:   0.04155804  -0.00033183   0.00271162
 17:   0.01575803   0.00797015  -0.01047579
 18:  -0.00626652   0.03144376  -0.02505364
 19:   0.02359633  -0.03937972  -0.01407315
 20:  -0.00800238   0.00160681  -0.02415433
 21:  -0.00301545  -0.01775758   0.00323460
 22:   0.00940585  -0.00518096   0.00075960
 23:  -0.01106030   0.00349358   0.01181244
 24:   0.00444610  -0.01488327   0.00044993
 25:  -0.00216639   0.00955551   0.01330281
 26:  -0.00635658  -0.01287792   0.02858918
 27:  -0.00614200  -0.00703288  -0.00781671
 28:  -0.00501723   0.01466609   0.01650989
 29:  -0.02792564   0.00254246   0.00993755
 30:   0.01728513  -0.00258020   0.03551469
 31:  -0.00804311   0.00361921   0.00237534
 32:   0.01640302  -0.01032368   0.00855751
 33:   0.04115132   0.00816242  -0.03115391
 34:  -0.03208747   0.02161118   0.00834208
 35:  -0.02078168   0.00185267  -0.01583978
 36:  -0.00166350   0.00938220  -0.01742438
 37:  -0.00237122   0.00420276  -0.00777266
 38:   0.01092420  -0.00913882   0.01401020
 39:  -0.00569489   0.00428873  -0.00475990
 40:   0.01051384   0.01403168  -0.01512563
 41:  -0.01153486  -0.00363060  -0.00015439
 42:   0.00230690  -0.01706242   0.00313073
 43:  -0.01409606   0.00232704   0.01345671
 44:  -0.00305022  -0.02585039   0.00725431
 45:  -0.00810285  -0.01345232  -0.04489129
 46:   0.00872018   0.00318625   0.02967247
 47:   0.02518209   0.00276660   0.02287524
 48:  -0.02517504  -0.01459033   0.02278787
 49:  -0.02061313   0.02937463   0.01458666
 50:  -0.00544400   0.00731590   0.02402456
 51:   0.01969624   0.02492477   0.01200810
 52:   0.00413168  -0.01803890   0.00234601
 53:  -0.01043534   0.00034951  -0.04624572
 54:   0.00276830  -0.00976595  -0.00047426
 55:   0.00253987  -0.00198667  -0.00559561
 56:   0.00872489   0.01314190  -0.02338718
 57:  -0.00322410  -0.00425402  -0.00614817
 58:   0.00244892  -0.00580776  -0.00484915
 59:  -0.00172886  -0.01353641   0.00265173
 60:   0.00033823   0.02676784   0.00464692
 61:  -0.03214333   0.02541070  -0.00539238
 62:  -0.01873534   0.00252750   0.00004352
 63:   0.02130100   0.01787728  -0.00206252
 64:  -0.00682830  -0.02065241   0.01753485
 65:   0.01528396  -0.03287231   0.00628904
 66:  -0.00233566  -0.01757395  -0.02126824
 67:  -0.00640142  -0.00256622  -0.00183754
 68:   0.02517688   0.00931786  -0.00201470
 69:   0.02391019   0.00245263   0.01405302
 70:   0.00519018  -0.02233054   0.00419573
 71:  -0.01844017   0.01140752  -0.00683415
 72:  -0.00377621  -0.00048804   0.01037455
 73:  -0.01246760   0.00242704  -0.01135096
 74:   0.01017524  -0.00125154  -0.00566460
 75:  -0.00568331  -0.02232352   0.00133350
 76:   0.00879389   0.00631570  -0.01988448
 77:   0.01287521  -0.00616857   0.01726756
 78:   0.00894437  -0.04446680  -0.00086230
 79:  -0.05055395   0.02000346   0.01520446
 80:   0.01462222   0.00437280  -0.00217993
 81:   0.00004443   0.01110127   0.00455092
 82:  -0.01408663   0.00097521  -0.00829391
 83:  -0.00183141  -0.00033372   0.01767985
 84:  -0.00555631  -0.00287920   0.01628043
 85:   0.01114088   0.00732008  -0.00529279
 86:  -0.01060267   0.00395831   0.00546034
 87:   0.00064633   0.00834271  -0.00874069
 88:   0.03433255   0.01087528  -0.01574657
 89:  -0.00311604   0.00334097  -0.01669985

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.275626
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1570.4 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.254259251842
-------------------------   --------------------


                            ***************************************
                            *     ORCA property calculations      *
                            ***************************************

                                    ---------------------
                                    Active property flags
                                    ---------------------
   (+) Dipole Moment


------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (39.761211, 36.991555 38.136167)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.54943       0.36958      -0.15393
Nuclear contribution   :     -0.65070      -0.41774       0.26510
                        -----------------------------------------
Total Dipole Moment    :     -0.10127      -0.04816       0.11117
                        -----------------------------------------
Magnitude (a.u.)       :      0.15791
Magnitude (Debye)      :      0.40137



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002660     0.002080     0.001418 
Rotational constants in MHz :    79.755323    62.353880    42.516059 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.007868    -0.079837     0.136009 
x,y,z [Debye]:     0.020000    -0.202929     0.345709 

 

                         *** MP2 UNRELAXED DENSITY ***

------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (39.761211, 36.991555 38.136167)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.54757       0.36846      -0.15349
Nuclear contribution   :     -0.65070      -0.41774       0.26510
                        -----------------------------------------
Total Dipole Moment    :     -0.10313      -0.04927       0.11161
                        -----------------------------------------
Magnitude (a.u.)       :      0.15975
Magnitude (Debye)      :      0.40606



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002660     0.002080     0.001418 
Rotational constants in MHz :    79.755323    62.353880    42.516059 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.006813    -0.080433     0.137860 
x,y,z [Debye]:     0.017316    -0.204444     0.350412 

 

                           *** MP2 RELAXED DENSITY ***

------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (39.761211, 36.991555 38.136167)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.53687       0.37585      -0.15457
Nuclear contribution   :     -0.65070      -0.41774       0.26510
                        -----------------------------------------
Total Dipole Moment    :     -0.11384      -0.04188       0.11053
                        -----------------------------------------
Magnitude (a.u.)       :      0.16410
Magnitude (Debye)      :      0.41712



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002660     0.002080     0.001418 
Rotational constants in MHz :    79.755323    62.353880    42.516059 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.000313    -0.091266     0.136384 
x,y,z [Debye]:    -0.000796    -0.231980     0.346660 

 

Timings for individual modules:

Sum of individual times         ...     1982.418 sec (=  33.040 min)
GTO integral calculation        ...        5.419 sec (=   0.090 min)   0.3 %
SCF iterations                  ...      239.801 sec (=   3.997 min)  12.1 %
MP2 module                      ...     1737.199 sec (=  28.953 min)  87.6 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 8 seconds 616 msec
