
                                 *****************
                                 * 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  17.69  13.59  23.82  #1
| 14>   C  16.47  14.31  24.3  #2
| 15>   C  16.12  15.28  23.14  #3
| 16>   C  16.45  14.43  21.85  #4
| 17>   C  17.53  13.49  22.19  #5
| 18>   H  17.91  12.69  24.36  #6
| 19>   H  18.57  14.21  24.08  #7
| 20>   H  16.69  14.87  25.19  #8
| 21>   H  15.76  13.59  24.53  #9
| 22>   H  16.67  16.18  23.24  #10
| 23>   H  15.09  15.62  23.17  #11
| 24>   H  16.82  15  21.03  #12
| 25>   H  15.51  14.06  21.46  #13
| 26>   H  18.47  13.67  21.62  #14
| 27>   H  17.24  12.49  21.93  #15
| 28>   C  15.67  16.9  18.64  #16
| 29>   C  15.01  17.64  17.43  #17
| 30>   C  13.64  18.2  17.94  #18
| 31>   C  13.47  17.72  19.38  #19
| 32>   C  14.8  17.15  19.88  #20
| 33>   H  16.69  17.32  18.77  #21
| 34>   H  15.79  15.83  18.44  #22
| 35>   H  14.93  16.94  16.58  #23
| 36>   H  15.62  18.45  17.13  #24
| 37>   H  12.8  17.83  17.25  #25
| 38>   H  13.7  19.29  17.95  #26
| 39>   H  12.67  17.03  19.41  #27
| 40>   H  13.16  18.51  19.99  #28
| 41>   H  14.62  16.24  20.45  #29
| 42>   H  15.15  17.82  20.76  #30
| 43>   C  18.67  20.69  17.09  #31
| 44>   C  19.54  21.03  18.24  #32
| 45>   C  20.09  19.77  18.88  #33
| 46>   C  19.52  18.6  18  #34
| 47>   C  18.76  19.19  16.83  #35
| 48>   H  18.92  21.22  16.15  #36
| 49>   H  17.68  21.12  17.38  #37
| 50>   H  18.98  21.66  18.94  #38
| 51>   H  20.48  21.53  17.99  #39
| 52>   H  19.82  19.68  19.86  #40
| 53>   H  21.14  19.69  18.92  #41
| 54>   H  18.87  18.03  18.59  #42
| 55>   H  20.3  17.88  17.7  #43
| 56>   H  17.81  18.68  16.71  #44
| 57>   H  19.26  19.05  15.91  #45
| 58>   C  18.18  21.52  23.25  #46
| 59>   C  17.37  20.44  23.99  #47
| 60>   C  16.9  19.43  22.97  #48
| 61>   C  17.18  20.11  21.51  #49
| 62>   C  18.11  21.31  21.71  #50
| 63>   H  19.28  21.36  23.5  #51
| 64>   H  18.01  22.51  23.64  #52
| 65>   H  16.54  20.95  24.48  #53
| 66>   H  18.04  19.96  24.77  #54
| 67>   H  15.85  19.3  22.91  #55
| 68>   H  17.45  18.48  23.04  #56
| 69>   H  16.22  20.39  21.19  #57
| 70>   H  17.59  19.43  20.77  #58
| 71>   H  17.6  22.16  21.22  #59
| 72>   H  19.06  21.07  21.23  #60
| 73>   C  11.79  11.84  17.63  #61
| 74>   C  11.82  13.42  17.73  #62
| 75>   C  13.17  13.89  18.27  #63
| 76>   C  14.11  12.55  18.22  #64
| 77>   C  13.29  11.41  17.48  #65
| 78>   H  11.37  11.42  16.69  #66
| 79>   H  11.46  11.26  18.5  #67
| 80>   H  11.07  13.75  18.56  #68
| 81>   H  11.54  13.85  16.73  #69
| 82>   H  13.17  14.34  19.22  #70
| 83>   H  13.68  14.7  17.66  #71
| 84>   H  14.43  12.24  19.25  #72
| 85>   H  15.01  12.7  17.62  #73
| 86>   H  13.5  10.4  17.87  #74
| 87>   H  13.56  11.38  16.44  #75
| 88>   C  13.04  20.34  12.64  #76
| 89>   C  11.76  20.47  13.46  #77
| 90>   C  11.95  19.91  14.82  #78
| 91>   C  13.31  19.14  14.73  #79
| 92>   C  14.1  19.67  13.55  #80
| 93>   H  13.39  21.32  12.37  #81
| 94>   H  12.87  19.81  11.7  #82
| 95>   H  10.94  20.02  12.91  #83
| 96>   H  11.56  21.56  13.62  #84
| 97>   H  11.08  19.35  15.17  #85
| 98>   H  12.14  20.7  15.5  #86
| 99>   H  13.12  18.07  14.55  #87
|100>   H  13.89  19.16  15.68  #88
|101>   H  14.6  18.76  13.17  #89
|102>   H  14.89  20.33  13.8  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     17.690000   13.590000   23.820000
  C     16.470000   14.310000   24.300000
  C     16.120000   15.280000   23.140000
  C     16.450000   14.430000   21.850000
  C     17.530000   13.490000   22.190000
  H     17.910000   12.690000   24.360000
  H     18.570000   14.210000   24.080000
  H     16.690000   14.870000   25.190000
  H     15.760000   13.590000   24.530000
  H     16.670000   16.180000   23.240000
  H     15.090000   15.620000   23.170000
  H     16.820000   15.000000   21.030000
  H     15.510000   14.060000   21.460000
  H     18.470000   13.670000   21.620000
  H     17.240000   12.490000   21.930000
  C     15.670000   16.900000   18.640000
  C     15.010000   17.640000   17.430000
  C     13.640000   18.200000   17.940000
  C     13.470000   17.720000   19.380000
  C     14.800000   17.150000   19.880000
  H     16.690000   17.320000   18.770000
  H     15.790000   15.830000   18.440000
  H     14.930000   16.940000   16.580000
  H     15.620000   18.450000   17.130000
  H     12.800000   17.830000   17.250000
  H     13.700000   19.290000   17.950000
  H     12.670000   17.030000   19.410000
  H     13.160000   18.510000   19.990000
  H     14.620000   16.240000   20.450000
  H     15.150000   17.820000   20.760000
  C     18.670000   20.690000   17.090000
  C     19.540000   21.030000   18.240000
  C     20.090000   19.770000   18.880000
  C     19.520000   18.600000   18.000000
  C     18.760000   19.190000   16.830000
  H     18.920000   21.220000   16.150000
  H     17.680000   21.120000   17.380000
  H     18.980000   21.660000   18.940000
  H     20.480000   21.530000   17.990000
  H     19.820000   19.680000   19.860000
  H     21.140000   19.690000   18.920000
  H     18.870000   18.030000   18.590000
  H     20.300000   17.880000   17.700000
  H     17.810000   18.680000   16.710000
  H     19.260000   19.050000   15.910000
  C     18.180000   21.520000   23.250000
  C     17.370000   20.440000   23.990000
  C     16.900000   19.430000   22.970000
  C     17.180000   20.110000   21.510000
  C     18.110000   21.310000   21.710000
  H     19.280000   21.360000   23.500000
  H     18.010000   22.510000   23.640000
  H     16.540000   20.950000   24.480000
  H     18.040000   19.960000   24.770000
  H     15.850000   19.300000   22.910000
  H     17.450000   18.480000   23.040000
  H     16.220000   20.390000   21.190000
  H     17.590000   19.430000   20.770000
  H     17.600000   22.160000   21.220000
  H     19.060000   21.070000   21.230000
  C     11.790000   11.840000   17.630000
  C     11.820000   13.420000   17.730000
  C     13.170000   13.890000   18.270000
  C     14.110000   12.550000   18.220000
  C     13.290000   11.410000   17.480000
  H     11.370000   11.420000   16.690000
  H     11.460000   11.260000   18.500000
  H     11.070000   13.750000   18.560000
  H     11.540000   13.850000   16.730000
  H     13.170000   14.340000   19.220000
  H     13.680000   14.700000   17.660000
  H     14.430000   12.240000   19.250000
  H     15.010000   12.700000   17.620000
  H     13.500000   10.400000   17.870000
  H     13.560000   11.380000   16.440000
  C     13.040000   20.340000   12.640000
  C     11.760000   20.470000   13.460000
  C     11.950000   19.910000   14.820000
  C     13.310000   19.140000   14.730000
  C     14.100000   19.670000   13.550000
  H     13.390000   21.320000   12.370000
  H     12.870000   19.810000   11.700000
  H     10.940000   20.020000   12.910000
  H     11.560000   21.560000   13.620000
  H     11.080000   19.350000   15.170000
  H     12.140000   20.700000   15.500000
  H     13.120000   18.070000   14.550000
  H     13.890000   19.160000   15.680000
  H     14.600000   18.760000   13.170000
  H     14.890000   20.330000   13.800000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   33.429255   25.681378   45.013277
   1 C     6.0000    0    12.011   31.123789   27.041981   45.920345
   2 C     6.0000    0    12.011   30.462385   28.875015   43.728263
   3 C     6.0000    0    12.011   31.085995   27.268748   41.290516
   4 C     6.0000    0    12.011   33.126899   25.492406   41.933023
   5 H     1.0000    0     1.008   33.844995   23.980625   46.033729
   6 H     1.0000    0     1.008   35.092214   26.853008   45.504605
   7 H     1.0000    0     1.008   31.539529   28.100228   47.602201
   8 H     1.0000    0     1.008   29.782084   25.681378   46.354982
   9 H     1.0000    0     1.008   31.501735   30.575769   43.917235
  10 H     1.0000    0     1.008   28.515967   29.517522   43.784955
  11 H     1.0000    0     1.008   31.785194   28.345892   39.740941
  12 H     1.0000    0     1.008   29.309652   26.569549   40.553523
  13 H     1.0000    0     1.008   34.903242   25.832556   40.855879
  14 H     1.0000    0     1.008   32.578879   23.602679   41.441694
  15 C     6.0000    0    12.011   29.612009   31.936372   35.224495
  16 C     6.0000    0    12.011   28.364789   33.334769   32.937927
  17 C     6.0000    0    12.011   25.775864   34.393016   33.901687
  18 C     6.0000    0    12.011   25.454611   33.485947   36.622892
  19 C     6.0000    0    12.011   27.967947   32.408803   37.567756
  20 H     1.0000    0     1.008   31.539529   32.730057   35.470160
  21 H     1.0000    0     1.008   29.838776   29.914365   34.846550
  22 H     1.0000    0     1.008   28.213611   32.011961   31.331659
  23 H     1.0000    0     1.008   29.517522   34.865447   32.371009
  24 H     1.0000    0     1.008   24.188495   33.693817   32.597776
  25 H     1.0000    0     1.008   25.889248   36.452817   33.920584
  26 H     1.0000    0     1.008   23.942830   32.182036   36.679584
  27 H     1.0000    0     1.008   24.868796   34.978831   37.775625
  28 H     1.0000    0     1.008   27.627796   30.689152   38.644899
  29 H     1.0000    0     1.008   28.629351   33.674920   39.230715
  30 C     6.0000    0    12.011   35.281187   39.098434   32.295420
  31 C     6.0000    0    12.011   36.925249   39.740941   34.468605
  32 C     6.0000    0    12.011   37.964598   37.359886   35.678029
  33 C     6.0000    0    12.011   36.887454   35.148906   34.015070
  34 C     6.0000    0    12.011   35.451262   36.263845   31.804091
  35 H     1.0000    0     1.008   35.753618   40.099989   30.519077
  36 H     1.0000    0     1.008   33.410358   39.911016   32.843440
  37 H     1.0000    0     1.008   35.867002   40.931468   35.791413
  38 H     1.0000    0     1.008   38.701591   40.685804   33.996173
  39 H     1.0000    0     1.008   37.454372   37.189810   37.529961
  40 H     1.0000    0     1.008   39.948810   37.208708   35.753618
  41 H     1.0000    0     1.008   35.659132   34.071762   35.130009
  42 H     1.0000    0     1.008   38.361441   33.788303   33.448153
  43 H     1.0000    0     1.008   33.656022   35.300084   31.577324
  44 H     1.0000    0     1.008   36.396125   35.999283   30.065543
  45 C     6.0000    0    12.011   34.355221   40.666906   43.936133
  46 C     6.0000    0    12.011   32.824543   38.626002   45.334530
  47 C     6.0000    0    12.011   31.936372   36.717379   43.407009
  48 C     6.0000    0    12.011   32.465495   38.002393   40.648009
  49 C     6.0000    0    12.011   34.222940   40.270064   41.025954
  50 H     1.0000    0     1.008   36.433920   40.364550   44.408564
  51 H     1.0000    0     1.008   34.033968   42.537735   44.673126
  52 H     1.0000    0     1.008   31.256070   39.589763   46.260496
  53 H     1.0000    0     1.008   34.090659   37.718934   46.808516
  54 H     1.0000    0     1.008   29.952159   36.471714   43.293626
  55 H     1.0000    0     1.008   32.975721   34.922139   43.539290
  56 H     1.0000    0     1.008   30.651358   38.531516   40.043297
  57 H     1.0000    0     1.008   33.240283   36.717379   39.249612
  58 H     1.0000    0     1.008   33.259180   41.876331   40.099989
  59 H     1.0000    0     1.008   36.018180   39.816530   40.118886
  60 C     6.0000    0    12.011   22.279871   22.374357   33.315872
  61 C     6.0000    0    12.011   22.336563   25.360125   33.504844
  62 C     6.0000    0    12.011   24.887693   26.248296   34.525296
  63 C     6.0000    0    12.011   26.664036   23.716063   34.430810
  64 C     6.0000    0    12.011   25.114460   21.561775   33.032413
  65 H     1.0000    0     1.008   21.486186   21.580672   31.539529
  66 H     1.0000    0     1.008   21.656261   21.278316   34.959933
  67 H     1.0000    0     1.008   20.919268   25.983734   35.073317
  68 H     1.0000    0     1.008   21.807440   26.172707   31.615118
  69 H     1.0000    0     1.008   24.887693   27.098673   36.320536
  70 H     1.0000    0     1.008   25.851454   27.778974   33.372564
  71 H     1.0000    0     1.008   27.268748   23.130248   36.377228
  72 H     1.0000    0     1.008   28.364789   23.999522   33.296974
  73 H     1.0000    0     1.008   25.511303   19.653152   33.769406
  74 H     1.0000    0     1.008   25.624686   21.505083   31.067098
  75 C     6.0000    0    12.011   24.642029   38.437030   23.886138
  76 C     6.0000    0    12.011   22.223179   38.682694   25.435714
  77 C     6.0000    0    12.011   22.582227   37.624447   28.005741
  78 C     6.0000    0    12.011   25.152255   36.169358   27.835666
  79 C     6.0000    0    12.011   26.645138   37.170913   25.605789
  80 H     1.0000    0     1.008   25.303433   40.288961   23.375912
  81 H     1.0000    0     1.008   24.320775   37.435475   22.109796
  82 H     1.0000    0     1.008   20.673604   37.832317   24.396364
  83 H     1.0000    0     1.008   21.845234   40.742495   25.738070
  84 H     1.0000    0     1.008   20.938166   36.566201   28.667145
  85 H     1.0000    0     1.008   22.941275   39.117331   29.290755
  86 H     1.0000    0     1.008   24.793207   34.147351   27.495515
  87 H     1.0000    0     1.008   26.248296   36.207153   29.630906
  88 H     1.0000    0     1.008   27.590002   35.451262   24.887693
  89 H     1.0000    0     1.008   28.138022   38.418132   26.078221

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.495727247863     0.00000000     0.00000000
 C      2   1   0     1.552095357895   104.17749927     0.00000000
 C      3   2   1     1.579715164199   103.11633427    37.70683696
 C      4   3   2     1.471597771132   107.95922904   330.62506916
 H      1   2   3     1.072380529476   114.18778403   196.78246652
 H      1   2   3     1.107429455993   107.65628422    85.68466855
 H      2   1   3     1.074290463515   110.47224476   242.08498345
 H      2   1   3     1.037014946855   107.18181725   123.97523439
 H      3   2   1     1.059481005021   110.07702249   274.30162759
 H      3   2   1     1.085080642164   112.90581435   159.88759830
 H      4   3   2     1.064988262846   114.41503994   213.69945690
 H      4   3   2     1.082866566111   107.25455352   101.41463935
 H      5   4   3     1.113956911195   113.44406440   243.85987420
 H      5   4   3     1.073172865852   109.93263713   126.95667876
 C     12   4   3     3.262606320107   138.87342852   279.62525766
 C     16  12   4     1.564384863133   172.21248511   299.71204782
 C     17  16  12     1.565439235486   106.64550327    87.49998942
 C     18  17  16     1.527383383437   106.98575994   356.50456072
 C     19  18  17     1.530947419084   109.16100180    12.21042085
 H     16  12   4     1.110720486891    79.09279180   152.68744345
 H     16  12   4     1.095125563577    61.71638853   268.74665961
 H     17  16  22     1.104038042823   109.03502184   352.56077848
 H     17  16  22     1.057449762400   109.77938498   234.42969314
 H     18  17  16     1.148303095877   109.21788003   234.39757654
 H     18  17  16     1.091695928361   108.18322782   112.79297884
 H     19  18  17     1.056882207249   108.43213535   247.59831919
 H     19  18  17     1.045131570665   110.22657304   133.62348283
 H     20  19  18     1.088760763437   109.78829557   221.70984389
 H     20  19  18     1.160086203694   107.14642494   116.54078295
 C     24  17  16     3.784402198498   157.11789724     6.38603221
 C     31  24  17     1.481553239003   126.93409990   326.53775636
 C     32  31  24     1.516476178514   110.48026250    56.41657696
 C     33  32  31     1.571050603895   104.52433111     1.62343830
 C     34  33  32     1.514793715329   108.94162830     4.36920382
 H     31  24  17     1.107700320484   118.29891394   151.43205790
 H     31  24  17     1.117631424039    60.73068661   241.74871357
 H     32  31  24     1.095673308975   109.13092033   291.37666793
 H     32  31  24     1.093663568013   115.60715497   168.37011076
 H     33  32  31     1.020490078345   112.49513820   239.75630005
 H     33  32  31     1.053802638068   116.13385709   121.78789838
 H     34  33  32     1.046661358798   108.36915672   245.14798580
 H     34  33  32     1.103086578651   112.45018695   131.10778143
 H     35  34  33     1.084896308409   109.97870912   225.88005229
 H     35  34  33     1.056409011700   112.55480973   109.40895750
 C     40  33  32     4.191336302422   147.30187667   347.50921073
 C     46  40  33     1.539512909982   106.65896229   144.51781007
 C     47  46  40     1.510430402236   107.95167303   332.22041349
 C     48  47  46     1.634747686954   105.76366283   347.82584580
 C     49  48  47     1.531306631606   108.26101546    14.11829365
 H     46  40  33     1.139341915318    74.81428597   248.85120933
 H     46  40  33     1.077543502602   139.27086784   339.16226056
 H     47  46  40     1.090458619114   106.76009668   211.28866848
 H     47  46  40     1.134768698899   108.45060736    93.05923008
 H     48  47  46     1.059716943339   115.37757837   238.58067998
 H     48  47  46     1.099954544515   112.26905553   106.94550145
 H     49  48  47     1.049952379873   103.09225639   254.50238762
 H     49  48  47     1.085403150908   114.39304703   137.82837353
 H     50  49  48     1.105757658802   105.33143122   232.80355999
 H     50  49  48     1.091100362020   107.39496488   113.19038061
 C     27  19  18     5.556878620233   136.09898303    70.58443873
 C     61  27  19     1.583445610054    17.21999849   263.21592364
 C     62  61  27     1.528070678994   110.24064520    40.90810175
 C     63  62  61     1.637589692200   104.16113634    11.27175472
 C     61  27  19     1.567609645288    97.77662808    20.04288898
 H     61  27  19     1.111935249913   133.10923397   268.17681121
 H     61  27  19     1.096448813215   106.71139254   125.80158536
 H     62  61  27     1.166318995815   108.36595090   288.55799643
 H     62  61  27     1.123966191662   108.71333895   167.34681506
 H     63  62  61     1.051189802081   116.81034552   246.92628874
 H     63  62  61     1.135033039167   115.24834218   129.43891308
 H     64  63  62     1.122229922966   111.20413552   243.53810838
 H     64  63  62     1.092016483392   112.17635958   122.60792686
 H     65  61  27     1.102859918575   113.55136742   136.40888004
 H     65  61  27     1.074895343743   109.91283481   254.42482645
 C     25  18  17     5.254502830906   109.86799834   287.48228936
 C     76  25  18     1.525680176184    62.02030213   239.40246561
 C     77  76  25     1.483003708694   110.68461326    10.10005623
 C     78  77  76     1.565439235486   104.14160989   348.18865905
 C     79  78  77     1.515717651807   109.00009301    20.51014272
 H     76  25  18     1.075081392268   132.11705959   330.78465583
 H     76  25  18     1.092428487362   121.06866653   139.41906715
 H     77  76  25     1.085080642164   109.04123828   244.06143042
 H     77  76  25     1.119687456391   108.03565460   124.59313097
 H     78  77  76     1.092245393673   112.66963108   220.06560458
 H     78  77  76     1.059528196888   109.26785610    99.21782200
 H     79  78  77     1.101544370418   109.71456482   262.92538088
 H     79  78  77     1.113238518917   113.24917760   146.86985787
 H     80  79  78     1.105667219375   102.44304250   215.96462566
 H     80  79  78     1.059339416807   115.01256020   102.82544589

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.826514869505     0.00000000     0.00000000
 C      2   1   0     2.933035160153   104.17749927     0.00000000
 C      3   2   1     2.985229029938   103.11633427    37.70683696
 C      4   3   2     2.780916766728   107.95922904   330.62506916
 H      1   2   3     2.026505512060   114.18778403   196.78246652
 H      1   2   3     2.092738384463   107.65628422    85.68466855
 H      2   1   3     2.030114764327   110.47224476   242.08498345
 H      2   1   3     1.959674246338   107.18181725   123.97523439
 H      3   2   1     2.002128943581   110.07702249   274.30162759
 H      3   2   1     2.050505246910   112.90581435   159.88759830
 H      4   3   2     2.012536152620   114.41503994   213.69945690
 H      4   3   2     2.046321249529   107.25455352   101.41463935
 H      5   4   3     2.105073487148   113.44406440   243.85987420
 H      5   4   3     2.028002810815   109.93263713   126.95667876
 C     12   4   3     6.165432427802   138.87342852   279.62525766
 C     16  12   4     2.956258959373   172.21248511   299.71204782
 C     17  16  12     2.958251434364   106.64550327    87.49998942
 C     18  17  16     2.886336296198   106.98575994   356.50456072
 C     19  18  17     2.893071347502   109.16100180    12.21042085
 H     16  12   4     2.098957531560    79.09279180   152.68744345
 H     16  12   4     2.069487397417    61.71638853   268.74665961
 H     17  16  22     2.086329542366   109.03502184   352.56077848
 H     17  16  22     1.998290451316   109.77938498   234.42969314
 H     18  17  16     2.169978369941   109.21788003   234.39757654
 H     18  17  16     2.063006326119   108.18322782   112.79297884
 H     19  18  17     1.997217927515   108.43213535   247.59831919
 H     19  18  17     1.975012442471   110.22657304   133.62348283
 H     20  19  18     2.057459668255   109.78829557   221.70984389
 H     20  19  18     2.192245216721   107.14642494   116.54078295
 C     24  17  16     7.151483735772   157.11789724     6.38603221
 C     31  24  17     2.799729874539   126.93409990   326.53775636
 C     32  31  24     2.865724666007   110.48026250    56.41657696
 C     33  32  31     2.968855383894   104.52433111     1.62343830
 C     34  33  32     2.862545271357   108.94162830     4.36920382
 H     31  24  17     2.093250244171   118.29891394   151.43205790
 H     31  24  17     2.112017310099    60.73068661   241.74871357
 H     32  31  24     2.070522486210   109.13092033   291.37666793
 H     32  31  24     2.066724626193   115.60715497   168.37011076
 H     33  32  31     1.928446770455   112.49513820   239.75630005
 H     33  32  31     1.991398385153   116.13385709   121.78789838
 H     34  33  32     1.977903323085   108.36915672   245.14798580
 H     34  33  32     2.084531535655   112.45018695   131.10778143
 H     35  34  33     2.050156906596   109.97870912   225.88005229
 H     35  34  33     1.996323717519   112.55480973   109.40895750
 C     40  33  32     7.920477746740   147.30187667   347.50921073
 C     46  40  33     2.909257779501   106.65896229   144.51781007
 C     47  46  40     2.854299804575   107.95167303   332.22041349
 C     48  47  46     3.089225426403   105.76366283   347.82584580
 C     49  48  47     2.893750160792   108.26101546    14.11829365
 H     46  40  33     2.153044192848    74.81428597   248.85120933
 H     46  40  33     2.036262117304   139.27086784   339.16226056
 H     47  46  40     2.060668150499   106.76009668   211.28866848
 H     47  46  40     2.144402066264   108.45060736    93.05923008
 H     48  47  46     2.002574802387   115.37757837   238.58067998
 H     48  47  46     2.078612848896   112.26905553   106.94550145
 H     49  48  47     1.984122451618   103.09225639   254.50238762
 H     49  48  47     2.051114700110   114.39304703   137.82837353
 H     50  49  48     2.089579145622   105.33143122   232.80355999
 H     50  49  48     2.061880868840   107.39496488   113.19038061
 C     27  19  18    10.500978751682   136.09898303    70.58443873
 C     61  27  19     2.992278550962    17.21999849   263.21592364
 C     62  61  27     2.887635096573   110.24064520    40.90810175
 C     63  62  61     3.094596037991   104.16113634    11.27175472
 C     61  27  19     2.962352914488    97.77662808    20.04288898
 H     61  27  19     2.101253100990   133.10923397   268.17681121
 H     61  27  19     2.071987976839   106.71139254   125.80158536
 H     62  61  27     2.204023486881   108.36595090   288.55799643
 H     62  61  27     2.123988286028   108.71333895   167.34681506
 H     63  62  61     1.986460840705   116.81034552   246.92628874
 H     63  62  61     2.144901596977   115.24834218   129.43891308
 H     64  63  62     2.120707213697   111.20413552   243.53810838
 H     64  63  62     2.063612087339   112.17635958   122.60792686
 H     65  61  27     2.084103210186   113.55136742   136.40888004
 H     65  61  27     2.031257822301   109.91283481   254.42482645
 C     25  18  17     9.929571320326   109.86799834   287.48228936
 C     76  25  18     2.883117700940    62.02030213   239.40246561
 C     77  76  25     2.802470865021   110.68461326    10.10005623
 C     78  77  76     2.958251434364   104.14160989   348.18865905
 C     79  78  77     2.864291258266   109.00009301    20.51014272
 H     76  25  18     2.031609403060   132.11705959   330.78465583
 H     76  25  18     2.064390662008   121.06866653   139.41906715
 H     77  76  25     2.050505246910   109.04123828   244.06143042
 H     77  76  25     2.115902648166   108.03565460   124.59313097
 H     78  77  76     2.064044665079   112.66963108   220.06560458
 H     78  77  76     2.002218123285   109.26785610    99.21782200
 H     79  78  77     2.081617184453   109.71456482   262.92538088
 H     79  78  77     2.103715922485   113.24917760   146.86985787
 H     80  79  78     2.089408239873   102.44304250   215.96462566
 H     80  79  78     2.001861380632   115.01256020   102.82544589

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     81648
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    148323
          la=0 lb=0:  28708 shell pairs
          la=1 lb=0:  25846 shell pairs
          la=1 lb=1:   5861 shell pairs
          la=2 lb=0:   9394 shell pairs
          la=2 lb=1:   4158 shell pairs
          la=2 lb=2:    755 shell pairs
          la=3 lb=0:   4280 shell pairs
          la=3 lb=1:   1877 shell pairs
          la=3 lb=2:    632 shell pairs
          la=3 lb=3:    137 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2936.552511176500 Eh

SHARK setup successfully completed in   2.7 seconds

Maximum memory used throughout the entire GTOINT-calculation: 117.5 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            ....   2936.5525111765 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 5.830e-05
Time for diagonalization                   ...    0.264 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.217 sec
Total time needed                          ...    0.491 sec

Time for model grid setup =    0.833 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.1 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.7 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                  ...    46808
Total number of batches                      ...      786
Average number of points per batch           ...       59
Average number of grid points per atom       ...      520
UseSFitting                                  ... on

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

Total number of grid points                  ...    95286
Total number of batches                      ...     1532
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1059
UseSFitting                                  ... on

GRIDX 3
-------
General Integration Accuracy     IntAcc      ... 4.338
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   205338
Total number of batches                      ...     3248
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2282
UseSFitting                                  ... on

Time for X-Grid setup             =    4.076 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4327935022   0.000000000000 0.03666275  0.00042141  0.2230800 0.7000
  1  -1170.0672944888  -0.634500986552 0.02967828  0.00033905  0.1634273 0.7000
                               ***Turning on DIIS***
  2  -1170.4428033145  -0.375508825754 0.02207900  0.00022793  0.1212011 0.7000
  3  -1174.7933784793  -4.350575164810 0.05639753  0.00049946  0.0892642 0.0000
  4  -1171.0003205304   3.793057948954 0.00474909  0.00008819  0.0081836 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  -1171.23888784  -0.2385673128  0.000927  0.000927  0.002541  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.21267913   0.0262087152  0.000346  0.000452  0.002817  0.000038
  7  -1171.21280924  -0.0001301092  0.000128  0.000282  0.001004  0.000014
  8  -1171.21282921  -0.0000199774  0.000044  0.000034  0.000332  0.000004
  9  -1171.21283050  -0.0000012857  0.000013  0.000012  0.000040  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.573492078 Eh
New exchange energy                            =   -177.573478473 Eh
Exchange energy change after final integration =      0.000013604 Eh
Total energy after final integration           =  -1171.212816893 Eh
Final COS-X integration done in                =    41.596 sec

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

Total Energy       :        -1171.21281689 Eh          -31870.32100 eV

Components:
Nuclear Repulsion  :         2936.55251118 Eh           79907.65626 eV
Electronic Energy  :        -4107.76532807 Eh         -111777.97726 eV
One Electron Energy:        -7425.95805467 Eh         -202070.59174 eV
Two Electron Energy:         3318.19272660 Eh           90292.61448 eV
Max COSX asymmetry :            0.00000858 Eh               0.00023 eV

Virial components:
Potential Energy   :        -2341.92090971 Eh          -63726.90777 eV
Kinetic Energy     :         1170.70809282 Eh           31856.58676 eV
Virial Ratio       :            2.00043113


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

  Last Energy change         ...    3.0313e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.8866e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0455e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.3068e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.5245e-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     -11.233266      -305.6727 
   1   2.0000     -11.222097      -305.3688 
   2   2.0000     -11.220950      -305.3376 
   3   2.0000     -11.220307      -305.3201 
   4   2.0000     -11.215602      -305.1920 
   5   2.0000     -11.214722      -305.1681 
   6   2.0000     -11.214249      -305.1552 
   7   2.0000     -11.213785      -305.1426 
   8   2.0000     -11.213736      -305.1413 
   9   2.0000     -11.212925      -305.1192 
  10   2.0000     -11.212604      -305.1105 
  11   2.0000     -11.212253      -305.1009 
  12   2.0000     -11.211873      -305.0906 
  13   2.0000     -11.209770      -305.0334 
  14   2.0000     -11.208946      -305.0109 
  15   2.0000     -11.208498      -304.9987 
  16   2.0000     -11.207663      -304.9760 
  17   2.0000     -11.205717      -304.9231 
  18   2.0000     -11.205176      -304.9083 
  19   2.0000     -11.205067      -304.9054 
  20   2.0000     -11.203124      -304.8525 
  21   2.0000     -11.202851      -304.8451 
  22   2.0000     -11.202115      -304.8250 
  23   2.0000     -11.201419      -304.8061 
  24   2.0000     -11.201339      -304.8039 
  25   2.0000     -11.200900      -304.7920 
  26   2.0000     -11.200108      -304.7704 
  27   2.0000     -11.197692      -304.7047 
  28   2.0000     -11.194352      -304.6138 
  29   2.0000     -11.193962      -304.6032 
  30   2.0000      -1.117366       -30.4051 
  31   2.0000      -1.112579       -30.2748 
  32   2.0000      -1.108079       -30.1524 
  33   2.0000      -1.102887       -30.0111 
  34   2.0000      -1.101398       -29.9706 
  35   2.0000      -1.088570       -29.6215 
  36   2.0000      -0.978393       -26.6234 
  37   2.0000      -0.973935       -26.5021 
  38   2.0000      -0.968965       -26.3669 
  39   2.0000      -0.966887       -26.3103 
  40   2.0000      -0.964315       -26.2403 
  41   2.0000      -0.963165       -26.2090 
  42   2.0000      -0.960832       -26.1456 
  43   2.0000      -0.956539       -26.0288 
  44   2.0000      -0.950762       -25.8715 
  45   2.0000      -0.948950       -25.8222 
  46   2.0000      -0.940403       -25.5897 
  47   2.0000      -0.936708       -25.4891 
  48   2.0000      -0.786066       -21.3900 
  49   2.0000      -0.782766       -21.3001 
  50   2.0000      -0.775660       -21.1068 
  51   2.0000      -0.773406       -21.0455 
  52   2.0000      -0.772613       -21.0239 
  53   2.0000      -0.771873       -21.0037 
  54   2.0000      -0.769605       -20.9420 
  55   2.0000      -0.766969       -20.8703 
  56   2.0000      -0.764924       -20.8147 
  57   2.0000      -0.763971       -20.7887 
  58   2.0000      -0.763855       -20.7855 
  59   2.0000      -0.763153       -20.7664 
  60   2.0000      -0.665088       -18.0980 
  61   2.0000      -0.655813       -17.8456 
  62   2.0000      -0.653132       -17.7726 
  63   2.0000      -0.650544       -17.7022 
  64   2.0000      -0.648353       -17.6426 
  65   2.0000      -0.647436       -17.6176 
  66   2.0000      -0.646193       -17.5838 
  67   2.0000      -0.643359       -17.5067 
  68   2.0000      -0.641161       -17.4469 
  69   2.0000      -0.630083       -17.1454 
  70   2.0000      -0.628660       -17.1067 
  71   2.0000      -0.621202       -16.9038 
  72   2.0000      -0.585883       -15.9427 
  73   2.0000      -0.580531       -15.7971 
  74   2.0000      -0.578856       -15.7515 
  75   2.0000      -0.575541       -15.6613 
  76   2.0000      -0.573197       -15.5975 
  77   2.0000      -0.569230       -15.4895 
  78   2.0000      -0.568188       -15.4612 
  79   2.0000      -0.567001       -15.4289 
  80   2.0000      -0.566249       -15.4084 
  81   2.0000      -0.562356       -15.3025 
  82   2.0000      -0.557853       -15.1800 
  83   2.0000      -0.553580       -15.0637 
  84   2.0000      -0.497938       -13.5496 
  85   2.0000      -0.495941       -13.4952 
  86   2.0000      -0.491111       -13.3638 
  87   2.0000      -0.487585       -13.2679 
  88   2.0000      -0.485731       -13.2174 
  89   2.0000      -0.483404       -13.1541 
  90   2.0000      -0.481775       -13.1098 
  91   2.0000      -0.475509       -12.9392 
  92   2.0000      -0.474337       -12.9074 
  93   2.0000      -0.473814       -12.8931 
  94   2.0000      -0.473185       -12.8760 
  95   2.0000      -0.471787       -12.8380 
  96   2.0000      -0.468961       -12.7611 
  97   2.0000      -0.465609       -12.6699 
  98   2.0000      -0.465350       -12.6628 
  99   2.0000      -0.464676       -12.6445 
 100   2.0000      -0.464039       -12.6271 
 101   2.0000      -0.462721       -12.5913 
 102   2.0000      -0.461218       -12.5504 
 103   2.0000      -0.458895       -12.4872 
 104   2.0000      -0.457614       -12.4523 
 105   2.0000      -0.455016       -12.3816 
 106   2.0000      -0.451502       -12.2860 
 107   2.0000      -0.451162       -12.2767 
 108   2.0000      -0.447429       -12.1752 
 109   2.0000      -0.445576       -12.1248 
 110   2.0000      -0.441136       -12.0039 
 111   2.0000      -0.439810       -11.9678 
 112   2.0000      -0.438762       -11.9393 
 113   2.0000      -0.438335       -11.9277 
 114   2.0000      -0.436070       -11.8661 
 115   2.0000      -0.434276       -11.8172 
 116   2.0000      -0.433157       -11.7868 
 117   2.0000      -0.429413       -11.6849 
 118   2.0000      -0.428233       -11.6528 
 119   2.0000      -0.422953       -11.5091 
 120   0.0000       0.106269         2.8917 
 121   0.0000       0.121302         3.3008 
 122   0.0000       0.121758         3.3132 
 123   0.0000       0.136247         3.7075 
 124   0.0000       0.137507         3.7418 
 125   0.0000       0.141350         3.8463 
 126   0.0000       0.146833         3.9955 
 127   0.0000       0.151058         4.1105 
 128   0.0000       0.153509         4.1772 
 129   0.0000       0.154811         4.2126 
 130   0.0000       0.158560         4.3146 
 131   0.0000       0.164429         4.4743 
 132   0.0000       0.170221         4.6320 
 133   0.0000       0.172533         4.6949 
 134   0.0000       0.176639         4.8066 
 135   0.0000       0.180617         4.9148 
 136   0.0000       0.181475         4.9382 
 137   0.0000       0.184376         5.0171 
 138   0.0000       0.185032         5.0350 
 139   0.0000       0.189706         5.1622 
 140   0.0000       0.190494         5.1836 
 141   0.0000       0.191255         5.2043 
 142   0.0000       0.193187         5.2569 
 143   0.0000       0.196191         5.3386 
 144   0.0000       0.200375         5.4525 
 145   0.0000       0.201392         5.4802 
 146   0.0000       0.202725         5.5164 
 147   0.0000       0.203962         5.5501 
 148   0.0000       0.207965         5.6590 
 149   0.0000       0.211313         5.7501 
 150   0.0000       0.216456         5.8901 
 151   0.0000       0.220200         5.9920 
 152   0.0000       0.222470         6.0537 
 153   0.0000       0.225195         6.1279 
 154   0.0000       0.228058         6.2058 
 155   0.0000       0.230403         6.2696 
 156   0.0000       0.234775         6.3886 
 157   0.0000       0.238619         6.4931 
 158   0.0000       0.241867         6.5815 
 159   0.0000       0.243047         6.6137 
 160   0.0000       0.247998         6.7484 
 161   0.0000       0.251290         6.8379 
 162   0.0000       0.256820         6.9884 
 163   0.0000       0.257282         7.0010 
 164   0.0000       0.259985         7.0746 
 165   0.0000       0.262357         7.1391 
 166   0.0000       0.265525         7.2253 
 167   0.0000       0.267853         7.2886 
 168   0.0000       0.269433         7.3316 
 169   0.0000       0.271299         7.3824 
 170   0.0000       0.274137         7.4596 
 171   0.0000       0.275484         7.4963 
 172   0.0000       0.276793         7.5319 
 173   0.0000       0.281069         7.6483 
 174   0.0000       0.283616         7.7176 
 175   0.0000       0.287793         7.8313 
 176   0.0000       0.288856         7.8602 
 177   0.0000       0.290964         7.9175 
 178   0.0000       0.294161         8.0045 
 179   0.0000       0.295334         8.0365 
 180   0.0000       0.298445         8.1211 
 181   0.0000       0.300462         8.1760 
 182   0.0000       0.301759         8.2113 
 183   0.0000       0.302985         8.2446 
 184   0.0000       0.305085         8.3018 
 185   0.0000       0.308992         8.4081 
 186   0.0000       0.311562         8.4780 
 187   0.0000       0.312893         8.5142 
 188   0.0000       0.316076         8.6009 
 189   0.0000       0.319642         8.6979 
 190   0.0000       0.322751         8.7825 
 191   0.0000       0.327096         8.9007 
 192   0.0000       0.328370         8.9354 
 193   0.0000       0.330046         8.9810 
 194   0.0000       0.331415         9.0183 
 195   0.0000       0.333746         9.0817 
 196   0.0000       0.339079         9.2268 
 197   0.0000       0.339329         9.2336 
 198   0.0000       0.341093         9.2816 
 199   0.0000       0.348044         9.4708 
 200   0.0000       0.349490         9.5101 
 201   0.0000       0.352754         9.5989 
 202   0.0000       0.357694         9.7333 
 203   0.0000       0.358129         9.7452 
 204   0.0000       0.359453         9.7812 
 205   0.0000       0.361172         9.8280 
 206   0.0000       0.369402        10.0519 
 207   0.0000       0.370841        10.0911 
 208   0.0000       0.371502        10.1091 
 209   0.0000       0.375298        10.2124 
 210   0.0000       0.376686        10.2501 
 211   0.0000       0.379354        10.3227 
 212   0.0000       0.385796        10.4980 
 213   0.0000       0.387209        10.5365 
 214   0.0000       0.391189        10.6448 
 215   0.0000       0.393341        10.7033 
 216   0.0000       0.397224        10.8090 
 217   0.0000       0.399032        10.8582 
 218   0.0000       0.404622        11.0103 
 219   0.0000       0.408220        11.1082 
 220   0.0000       0.409256        11.1364 
 221   0.0000       0.412508        11.2249 
 222   0.0000       0.415833        11.3154 
 223   0.0000       0.422209        11.4889 
 224   0.0000       0.422516        11.4972 
 225   0.0000       0.426143        11.5960 
 226   0.0000       0.430059        11.7025 
 227   0.0000       0.436790        11.8857 
 228   0.0000       0.439371        11.9559 
 229   0.0000       0.443760        12.0753 
 230   0.0000       0.446573        12.1519 
 231   0.0000       0.451590        12.2884 
 232   0.0000       0.454202        12.3595 
 233   0.0000       0.455905        12.4058 
 234   0.0000       0.464642        12.6436 
 235   0.0000       0.470042        12.7905 
 236   0.0000       0.478046        13.0083 
 237   0.0000       0.479374        13.0444 
 238   0.0000       0.481429        13.1003 
 239   0.0000       0.487123        13.2553 
 240   0.0000       0.492305        13.3963 
 241   0.0000       0.493902        13.4397 
 242   0.0000       0.495604        13.4861 
 243   0.0000       0.499848        13.6015 
 244   0.0000       0.503153        13.6915 
 245   0.0000       0.506406        13.7800 
 246   0.0000       0.511641        13.9225 
 247   0.0000       0.516732        14.0610 
 248   0.0000       0.518173        14.1002 
 249   0.0000       0.520888        14.1741 
 250   0.0000       0.525001        14.2860 
 251   0.0000       0.525976        14.3125 
 252   0.0000       0.528883        14.3916 
 253   0.0000       0.532158        14.4808 
 254   0.0000       0.533792        14.5252 
 255   0.0000       0.536743        14.6055 
 256   0.0000       0.538450        14.6520 
 257   0.0000       0.539890        14.6912 
 258   0.0000       0.545694        14.8491 
 259   0.0000       0.549244        14.9457 
 260   0.0000       0.553741        15.0680 
 261   0.0000       0.555551        15.1173 
 262   0.0000       0.559116        15.2143 
 263   0.0000       0.560784        15.2597 
 264   0.0000       0.561873        15.2893 
 265   0.0000       0.569002        15.4833 
 266   0.0000       0.569468        15.4960 
 267   0.0000       0.572819        15.5872 
 268   0.0000       0.573906        15.6168 
 269   0.0000       0.575970        15.6729 
 270   0.0000       0.579952        15.7813 
 271   0.0000       0.581085        15.8121 
 272   0.0000       0.582038        15.8381 
 273   0.0000       0.583571        15.8798 
 274   0.0000       0.585962        15.9448 
 275   0.0000       0.586991        15.9728 
 276   0.0000       0.588006        16.0005 
 277   0.0000       0.589536        16.0421 
 278   0.0000       0.592321        16.1179 
 279   0.0000       0.596344        16.2273 
 280   0.0000       0.598453        16.2847 
 281   0.0000       0.600264        16.3340 
 282   0.0000       0.602423        16.3928 
 283   0.0000       0.603958        16.4345 
 284   0.0000       0.605603        16.4793 
 285   0.0000       0.607049        16.5186 
 286   0.0000       0.607887        16.5414 
 287   0.0000       0.610984        16.6257 
 288   0.0000       0.613352        16.6902 
 289   0.0000       0.614272        16.7152 
 290   0.0000       0.615917        16.7599 
 291   0.0000       0.616970        16.7886 
 292   0.0000       0.621110        16.9013 
 293   0.0000       0.621631        16.9154 
 294   0.0000       0.624732        16.9998 
 295   0.0000       0.627068        17.0634 
 296   0.0000       0.628654        17.1065 
 297   0.0000       0.632114        17.2007 
 298   0.0000       0.632862        17.2211 
 299   0.0000       0.634397        17.2628 
 300   0.0000       0.636893        17.3307 
 301   0.0000       0.639446        17.4002 
 302   0.0000       0.642393        17.4804 
 303   0.0000       0.643017        17.4974 
 304   0.0000       0.644084        17.5264 
 305   0.0000       0.647642        17.6232 
 306   0.0000       0.649701        17.6793 
 307   0.0000       0.651050        17.7160 
 308   0.0000       0.652277        17.7494 
 309   0.0000       0.657449        17.8901 
 310   0.0000       0.658130        17.9086 
 311   0.0000       0.660677        17.9779 
 312   0.0000       0.661021        17.9873 
 313   0.0000       0.667168        18.1546 
 314   0.0000       0.668055        18.1787 
 315   0.0000       0.671347        18.2683 
 316   0.0000       0.673815        18.3354 
 317   0.0000       0.677424        18.4336 
 318   0.0000       0.679779        18.4977 
 319   0.0000       0.680988        18.5306 
 320   0.0000       0.681421        18.5424 
 321   0.0000       0.687280        18.7018 
 322   0.0000       0.688091        18.7239 
 323   0.0000       0.691847        18.8261 
 324   0.0000       0.693817        18.8797 
 325   0.0000       0.698585        19.0095 
 326   0.0000       0.699103        19.0236 
 327   0.0000       0.702911        19.1272 
 328   0.0000       0.703693        19.1485 
 329   0.0000       0.707168        19.2430 
 330   0.0000       0.712416        19.3858 
 331   0.0000       0.713382        19.4121 
 332   0.0000       0.713699        19.4207 
 333   0.0000       0.718500        19.5514 
 334   0.0000       0.720248        19.5990 
 335   0.0000       0.726246        19.7622 
 336   0.0000       0.727272        19.7901 
 337   0.0000       0.731102        19.8943 
 338   0.0000       0.735046        20.0016 
 339   0.0000       0.738522        20.0962 
 340   0.0000       0.741646        20.1812 
 341   0.0000       0.743772        20.2391 
 342   0.0000       0.746578        20.3154 
 343   0.0000       0.751164        20.4402 
 344   0.0000       0.752252        20.4698 
 345   0.0000       0.752949        20.4888 
 346   0.0000       0.761357        20.7176 
 347   0.0000       0.764750        20.8099 
 348   0.0000       0.768799        20.9201 
 349   0.0000       0.772493        21.0206 
 350   0.0000       0.776796        21.1377 
 351   0.0000       0.781455        21.2645 
 352   0.0000       0.782442        21.2913 
 353   0.0000       0.790648        21.5146 
 354   0.0000       0.794063        21.6075 
 355   0.0000       0.794931        21.6312 
 356   0.0000       0.796296        21.6683 
 357   0.0000       0.798523        21.7289 
 358   0.0000       0.811462        22.0810 
 359   0.0000       0.815221        22.1833 
 360   0.0000       0.817671        22.2500 
 361   0.0000       0.822067        22.3696 
 362   0.0000       0.827884        22.5279 
 363   0.0000       0.829250        22.5650 
 364   0.0000       0.833919        22.6921 
 365   0.0000       0.840662        22.8756 
 366   0.0000       0.843415        22.9505 
 367   0.0000       0.844884        22.9905 
 368   0.0000       0.852831        23.2067 
 369   0.0000       0.857355        23.3298 
 370   0.0000       0.862916        23.4811 
 371   0.0000       0.864428        23.5223 
 372   0.0000       0.867700        23.6113 
 373   0.0000       0.878603        23.9080 
 374   0.0000       0.879387        23.9293 
 375   0.0000       0.885114        24.0852 
 376   0.0000       0.887972        24.1629 
 377   0.0000       0.891629        24.2625 
 378   0.0000       0.894743        24.3472 
 379   0.0000       0.899962        24.4892 
 380   0.0000       0.905493        24.6397 
 381   0.0000       0.909717        24.7546 
 382   0.0000       0.915415        24.9097 
 383   0.0000       0.920007        25.0347 
 384   0.0000       0.924273        25.1507 
 385   0.0000       0.929613        25.2961 
 386   0.0000       0.942307        25.6415 
 387   0.0000       0.943558        25.6755 
 388   0.0000       0.959927        26.1209 
 389   0.0000       0.969348        26.3773 
 390   0.0000       0.972719        26.4690 
 391   0.0000       0.975156        26.5353 
 392   0.0000       0.976213        26.5641 
 393   0.0000       0.987761        26.8783 
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 1054   0.0000       3.992480       108.6409 
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 1057   0.0000       4.015994       109.2808 
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 1066   0.0000       4.073590       110.8480 
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 1079   0.0000       4.155981       113.0900 
 1080   0.0000       4.161269       113.2339 
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 1084   0.0000       4.184663       113.8705 
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 1098   0.0000       4.247451       115.5790 
 1099   0.0000       4.249666       115.6393 
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 1105   0.0000       4.274612       116.3181 
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 1118   0.0000       4.348525       118.3294 
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 1124   0.0000       4.370651       118.9315 
 1125   0.0000       4.375208       119.0555 
 1126   0.0000       4.375718       119.0693 
 1127   0.0000       4.382167       119.2448 
 1128   0.0000       4.390097       119.4606 
 1129   0.0000       4.393565       119.5550 
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 1131   0.0000       4.402320       119.7932 
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 1133   0.0000       4.425684       120.4290 
 1134   0.0000       4.434543       120.6700 
 1135   0.0000       4.438057       120.7657 
 1136   0.0000       4.449360       121.0732 
 1137   0.0000       4.463012       121.4447 
 1138   0.0000       4.471140       121.6659 
 1139   0.0000       4.473126       121.7199 
 1140   0.0000       4.475873       121.7947 
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 1148   0.0000       4.521176       123.0275 
 1149   0.0000       4.527251       123.1928 
 1150   0.0000       4.531726       123.3145 
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 1160   0.0000       4.608662       125.4081 
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 1178   0.0000       4.717354       128.3657 
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 1180   0.0000       4.727485       128.6414 
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 1184   0.0000       4.752838       129.3313 
 1185   0.0000       4.762002       129.5807 
 1186   0.0000       4.767662       129.7347 
 1187   0.0000       4.772823       129.8751 
 1188   0.0000       4.773383       129.8904 
 1189   0.0000       4.777842       130.0117 
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 1195   0.0000       4.846044       131.8676 
 1196   0.0000       4.851187       132.0075 
 1197   0.0000       4.865551       132.3984 
 1198   0.0000       4.869662       132.5102 
 1199   0.0000       4.878175       132.7419 
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 1204   0.0000       4.919860       133.8762 
 1205   0.0000       4.953150       134.7821 
 1206   0.0000       4.972993       135.3220 
 1207   0.0000       4.979374       135.4957 
 1208   0.0000       4.981053       135.5413 
 1209   0.0000       5.001121       136.0874 
 1210   0.0000       5.024786       136.7314 
 1211   0.0000       5.038462       137.1035 
 1212   0.0000       5.044085       137.2565 
 1213   0.0000       5.067722       137.8997 
 1214   0.0000       5.082523       138.3025 
 1215   0.0000       5.089269       138.4860 
 1216   0.0000       5.091407       138.5442 
 1217   0.0000       5.110920       139.0752 
 1218   0.0000       5.120764       139.3431 
 1219   0.0000       5.127719       139.5323 
 1220   0.0000       5.136659       139.7756 
 1221   0.0000       5.150757       140.1592 
 1222   0.0000       5.164594       140.5357 
 1223   0.0000       5.175525       140.8332 
 1224   0.0000       5.198415       141.4561 
 1225   0.0000       5.201264       141.5336 
 1226   0.0000       5.215168       141.9119 
 1227   0.0000       5.225370       142.1896 
 1228   0.0000       5.233607       142.4137 
 1229   0.0000       5.237486       142.5192 
 1230   0.0000       5.248204       142.8109 
 1231   0.0000       5.255901       143.0203 
 1232   0.0000       5.258763       143.0982 
 1233   0.0000       5.262361       143.1961 
 1234   0.0000       5.270617       143.4208 
 1235   0.0000       5.270947       143.4298 
 1236   0.0000       5.279358       143.6586 
 1237   0.0000       5.281587       143.7193 
 1238   0.0000       5.284371       143.7950 
 1239   0.0000       5.288394       143.9045 
 1240   0.0000       5.293885       144.0539 
 1241   0.0000       5.300020       144.2209 
 1242   0.0000       5.318638       144.7275 
 1243   0.0000       5.324540       144.8881 
 1244   0.0000       5.337106       145.2300 
 1245   0.0000       5.342608       145.3797 
 1246   0.0000       5.350355       145.5906 
 1247   0.0000       5.373824       146.2292 
 1248   0.0000       5.379504       146.3837 
 1249   0.0000       5.398547       146.9019 
 1250   0.0000       5.409318       147.1950 
 1251   0.0000       5.410738       147.2337 
 1252   0.0000       5.418702       147.4504 
 1253   0.0000       5.424425       147.6061 
 1254   0.0000       5.429959       147.7567 
 1255   0.0000       5.438492       147.9889 
 1256   0.0000       5.447145       148.2243 
 1257   0.0000       5.454668       148.4291 
 1258   0.0000       5.489974       149.3898 
 1259   0.0000       5.496159       149.5581 
 1260   0.0000      23.249519       632.6516 
 1261   0.0000      23.295679       633.9076 
 1262   0.0000      23.315317       634.4420 
 1263   0.0000      23.325732       634.7254 
 1264   0.0000      23.398954       636.7179 
 1265   0.0000      23.404759       636.8759 
 1266   0.0000      23.446667       638.0163 
 1267   0.0000      23.543371       640.6477 
 1268   0.0000      23.565066       641.2381 
 1269   0.0000      23.570720       641.3919 
 1270   0.0000      23.586891       641.8319 
 1271   0.0000      23.608553       642.4214 
 1272   0.0000      23.621803       642.7819 
 1273   0.0000      23.634277       643.1214 
 1274   0.0000      23.654626       643.6751 
 1275   0.0000      23.658254       643.7738 
 1276   0.0000      23.662661       643.8937 
 1277   0.0000      23.670593       644.1096 
 1278   0.0000      23.674748       644.2226 
 1279   0.0000      23.687293       644.5640 
 1280   0.0000      23.699862       644.9060 
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 1282   0.0000      23.709847       645.1777 
 1283   0.0000      23.719309       645.4352 
 1284   0.0000      23.736422       645.9009 
 1285   0.0000      23.752121       646.3281 
 1286   0.0000      23.762200       646.6023 
 1287   0.0000      23.787860       647.3006 
 1288   0.0000      23.820825       648.1976 
 1289   0.0000      23.828697       648.4118 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.196476
   1 C :   -0.094219
   2 C :   -0.177492
   3 C :   -0.183377
   4 C :   -0.160164
   5 H :    0.098271
   6 H :    0.069735
   7 H :    0.076685
   8 H :    0.076893
   9 H :    0.064650
  10 H :    0.087288
  11 H :    0.081094
  12 H :    0.079541
  13 H :    0.095196
  14 H :    0.081518
  15 C :   -0.100819
  16 C :   -0.201739
  17 C :   -0.206674
  18 C :   -0.101754
  19 C :   -0.206427
  20 H :    0.056324
  21 H :    0.100368
  22 H :    0.092863
  23 H :    0.085198
  24 H :    0.098127
  25 H :    0.080822
  26 H :    0.082794
  27 H :    0.079829
  28 H :    0.072755
  29 H :    0.069584
  30 C :   -0.170317
  31 C :   -0.146137
  32 C :   -0.168768
  33 C :   -0.154343
  34 C :   -0.144815
  35 H :    0.081597
  36 H :    0.079402
  37 H :    0.086570
  38 H :    0.080767
  39 H :    0.065495
  40 H :    0.084195
  41 H :    0.071962
  42 H :    0.086116
  43 H :    0.069942
  44 H :    0.081271
  45 C :   -0.191686
  46 C :   -0.127585
  47 C :   -0.165875
  48 C :   -0.210015
  49 C :   -0.126833
  50 H :    0.072580
  51 H :    0.098435
  52 H :    0.081146
  53 H :    0.085674
  54 H :    0.081985
  55 H :    0.083691
  56 H :    0.075878
  57 H :    0.079399
  58 H :    0.081075
  59 H :    0.083569
  60 C :   -0.157987
  61 C :   -0.151815
  62 C :   -0.189783
  63 C :   -0.194257
  64 C :   -0.168117
  65 H :    0.084921
  66 H :    0.088144
  67 H :    0.081202
  68 H :    0.104024
  69 H :    0.093644
  70 H :    0.065216
  71 H :    0.088249
  72 H :    0.087939
  73 H :    0.090461
  74 H :    0.076219
  75 C :   -0.148376
  76 C :   -0.152492
  77 C :   -0.138483
  78 C :   -0.165077
  79 C :   -0.173915
  80 H :    0.077387
  81 H :    0.084756
  82 H :    0.081158
  83 H :    0.072436
  84 H :    0.092263
  85 H :    0.065924
  86 H :    0.064827
  87 H :    0.070872
  88 H :    0.079478
  89 H :    0.086415
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.227636
   1 C :   -0.248617
   2 C :   -0.216479
   3 C :   -0.258592
   4 C :   -0.228494
   5 H :    0.110522
   6 H :    0.121112
   7 H :    0.121267
   8 H :    0.113067
   9 H :    0.112991
  10 H :    0.114985
  11 H :    0.123201
  12 H :    0.120199
  13 H :    0.122854
  14 H :    0.118167
  15 C :   -0.238901
  16 C :   -0.241639
  17 C :   -0.244763
  18 C :   -0.246634
  19 C :   -0.246989
  20 H :    0.123092
  21 H :    0.121084
  22 H :    0.120036
  23 H :    0.110138
  24 H :    0.132487
  25 H :    0.121837
  26 H :    0.114741
  27 H :    0.113093
  28 H :    0.120170
  29 H :    0.132259
  30 C :   -0.250515
  31 C :   -0.255903
  32 C :   -0.224939
  33 C :   -0.227069
  34 C :   -0.238759
  35 H :    0.126300
  36 H :    0.128697
  37 H :    0.126509
  38 H :    0.131156
  39 H :    0.099967
  40 H :    0.112988
  41 H :    0.108694
  42 H :    0.120370
  43 H :    0.121350
  44 H :    0.118730
  45 C :   -0.240127
  46 C :   -0.253267
  47 C :   -0.230306
  48 C :   -0.230343
  49 C :   -0.248445
  50 H :    0.128707
  51 H :    0.114051
  52 H :    0.122834
  53 H :    0.130890
  54 H :    0.115054
  55 H :    0.119347
  56 H :    0.109227
  57 H :    0.113274
  58 H :    0.124982
  59 H :    0.121039
  60 C :   -0.240435
  61 C :   -0.244051
  62 C :   -0.239666
  63 C :   -0.224466
  64 C :   -0.246378
  65 H :    0.125264
  66 H :    0.121692
  67 H :    0.135294
  68 H :    0.127913
  69 H :    0.107378
  70 H :    0.126421
  71 H :    0.116421
  72 H :    0.114137
  73 H :    0.116080
  74 H :    0.111330
  75 C :   -0.230653
  76 C :   -0.254756
  77 C :   -0.245233
  78 C :   -0.245206
  79 C :   -0.242201
  80 H :    0.119733
  81 H :    0.120074
  82 H :    0.121820
  83 H :    0.131819
  84 H :    0.121340
  85 H :    0.120991
  86 H :    0.121498
  87 H :    0.130865
  88 H :    0.127446
  89 H :    0.112475

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.782974  s :     2.782974
      pz      :     0.970276  p :     3.018875
      px      :     1.021004
      py      :     1.027595
      dz2     :     0.092391  d :     0.388037
      dxz     :     0.070373
      dyz     :     0.078045
      dx2y2   :     0.064091
      dxy     :     0.083136
      f0      :     0.005554  f :     0.037750
      f+1     :     0.007683
      f-1     :     0.004553
      f+2     :     0.005206
      f-2     :     0.004928
      f+3     :     0.004927
      f-3     :     0.004900
  1 C s       :     2.755437  s :     2.755437
      pz      :     0.992570  p :     3.032199
      px      :     1.028860
      py      :     1.010769
      dz2     :     0.087824  d :     0.417776
      dxz     :     0.062066
      dyz     :     0.097028
      dx2y2   :     0.063206
      dxy     :     0.107652
      f0      :     0.005729  f :     0.043205
      f+1     :     0.006047
      f-1     :     0.007163
      f+2     :     0.006059
      f-2     :     0.005798
      f+3     :     0.007747
      f-3     :     0.004662
  2 C s       :     2.775503  s :     2.775503
      pz      :     0.990615  p :     3.023931
      px      :     1.024055
      py      :     1.009261
      dz2     :     0.105138  d :     0.379993
      dxz     :     0.048407
      dyz     :     0.087487
      dx2y2   :     0.056114
      dxy     :     0.082847
      f0      :     0.005823  f :     0.037051
      f+1     :     0.006240
      f-1     :     0.006488
      f+2     :     0.005761
      f-2     :     0.006578
      f+3     :     0.004038
      f-3     :     0.002124
  3 C s       :     2.758649  s :     2.758649
      pz      :     0.985266  p :     3.039858
      px      :     1.026386
      py      :     1.028207
      dz2     :     0.076299  d :     0.417215
      dxz     :     0.083322
      dyz     :     0.097399
      dx2y2   :     0.081192
      dxy     :     0.079003
      f0      :     0.007109  f :     0.042869
      f+1     :     0.005675
      f-1     :     0.006581
      f+2     :     0.004430
      f-2     :     0.007035
      f+3     :     0.005142
      f-3     :     0.006897
  4 C s       :     2.778136  s :     2.778136
      pz      :     0.966222  p :     3.021184
      px      :     1.025357
      py      :     1.029605
      dz2     :     0.087427  d :     0.389497
      dxz     :     0.089243
      dyz     :     0.060924
      dx2y2   :     0.099653
      dxy     :     0.052249
      f0      :     0.006951  f :     0.039677
      f+1     :     0.005070
      f-1     :     0.006211
      f+2     :     0.005046
      f-2     :     0.005362
      f+3     :     0.006601
      f-3     :     0.004435
  5 H s       :     0.826551  s :     0.826551
      pz      :     0.018779  p :     0.062927
      px      :     0.014869
      py      :     0.029279
  6 H s       :     0.822421  s :     0.822421
      pz      :     0.012732  p :     0.056468
      px      :     0.024332
      py      :     0.019403
  7 H s       :     0.818330  s :     0.818330
      pz      :     0.026860  p :     0.060403
      px      :     0.014511
      py      :     0.019033
  8 H s       :     0.819579  s :     0.819579
      pz      :     0.016074  p :     0.067354
      px      :     0.025171
      py      :     0.026108
  9 H s       :     0.821803  s :     0.821803
      pz      :     0.014019  p :     0.065205
      px      :     0.021197
      py      :     0.029989
 10 H s       :     0.825061  s :     0.825061
      pz      :     0.012488  p :     0.059954
      px      :     0.032736
      py      :     0.014730
 11 H s       :     0.813560  s :     0.813560
      pz      :     0.025566  p :     0.063239
      px      :     0.017220
      py      :     0.020452
 12 H s       :     0.819437  s :     0.819437
      pz      :     0.016134  p :     0.060364
      px      :     0.028871
      py      :     0.015359
 13 H s       :     0.821922  s :     0.821922
      pz      :     0.016768  p :     0.055224
      px      :     0.026393
      py      :     0.012062
 14 H s       :     0.819771  s :     0.819771
      pz      :     0.014811  p :     0.062061
      px      :     0.015420
      py      :     0.031830
 15 C s       :     2.778698  s :     2.778698
      pz      :     1.007396  p :     3.031439
      px      :     1.006524
      py      :     1.017519
      dz2     :     0.106343  d :     0.389585
      dxz     :     0.081315
      dyz     :     0.071229
      dx2y2   :     0.088676
      dxy     :     0.042022
      f0      :     0.006717  f :     0.039179
      f+1     :     0.006825
      f-1     :     0.006439
      f+2     :     0.005632
      f-2     :     0.007158
      f+3     :     0.001397
      f-3     :     0.005010
 16 C s       :     2.780775  s :     2.780775
      pz      :     1.003730  p :     3.042302
      px      :     1.012929
      py      :     1.025644
      dz2     :     0.068363  d :     0.380261
      dxz     :     0.075732
      dyz     :     0.091641
      dx2y2   :     0.062062
      dxy     :     0.082462
      f0      :     0.005677  f :     0.038302
      f+1     :     0.006506
      f-1     :     0.005001
      f+2     :     0.006980
      f-2     :     0.003944
      f+3     :     0.007174
      f-3     :     0.003020
 17 C s       :     2.785835  s :     2.785835
      pz      :     1.015335  p :     3.026484
      px      :     0.995970
      py      :     1.015179
      dz2     :     0.090683  d :     0.392379
      dxz     :     0.109685
      dyz     :     0.056966
      dx2y2   :     0.090541
      dxy     :     0.044504
      f0      :     0.006979  f :     0.040065
      f+1     :     0.006850
      f-1     :     0.007457
      f+2     :     0.003253
      f-2     :     0.006626
      f+3     :     0.003263
      f-3     :     0.005638
 18 C s       :     2.754827  s :     2.754827
      pz      :     1.007066  p :     3.036245
      px      :     1.003245
      py      :     1.025934
      dz2     :     0.092399  d :     0.412842
      dxz     :     0.085995
      dyz     :     0.087220
      dx2y2   :     0.051471
      dxy     :     0.095758
      f0      :     0.006938  f :     0.042720
      f+1     :     0.010205
      f-1     :     0.004539
      f+2     :     0.007410
      f-2     :     0.004103
      f+3     :     0.004994
      f-3     :     0.004530
 19 C s       :     2.776092  s :     2.776092
      pz      :     0.991417  p :     3.027656
      px      :     1.015436
      py      :     1.020803
      dz2     :     0.068276  d :     0.402599
      dxz     :     0.093614
      dyz     :     0.108176
      dx2y2   :     0.071083
      dxy     :     0.061450
      f0      :     0.007359  f :     0.040642
      f+1     :     0.007791
      f-1     :     0.004375
      f+2     :     0.005231
      f-2     :     0.005501
      f+3     :     0.005924
      f-3     :     0.004462
 20 H s       :     0.820748  s :     0.820748
      pz      :     0.011779  p :     0.056160
      px      :     0.029367
      py      :     0.015014
 21 H s       :     0.820337  s :     0.820337
      pz      :     0.012320  p :     0.058579
      px      :     0.012680
      py      :     0.033580
 22 H s       :     0.822954  s :     0.822954
      pz      :     0.024411  p :     0.057011
      px      :     0.011741
      py      :     0.020859
 23 H s       :     0.824624  s :     0.824624
      pz      :     0.015852  p :     0.065239
      px      :     0.021910
      py      :     0.027477
 24 H s       :     0.817022  s :     0.817022
      pz      :     0.017585  p :     0.050490
      px      :     0.021200
      py      :     0.011705
 25 H s       :     0.819360  s :     0.819360
      pz      :     0.012419  p :     0.058804
      px      :     0.012403
      py      :     0.033982
 26 H s       :     0.821268  s :     0.821268
      pz      :     0.014644  p :     0.063991
      px      :     0.025800
      py      :     0.023547
 27 H s       :     0.821291  s :     0.821291
      pz      :     0.021608  p :     0.065615
      px      :     0.016715
      py      :     0.027293
 28 H s       :     0.819574  s :     0.819574
      pz      :     0.018162  p :     0.060256
      px      :     0.013592
      py      :     0.028501
 29 H s       :     0.818054  s :     0.818054
      pz      :     0.021250  p :     0.049687
      px      :     0.010685
      py      :     0.017752
 30 C s       :     2.763406  s :     2.763406
      pz      :     1.007210  p :     3.014713
      px      :     1.011057
      py      :     0.996447
      dz2     :     0.095130  d :     0.427399
      dxz     :     0.053438
      dyz     :     0.111126
      dx2y2   :     0.084866
      dxy     :     0.082838
      f0      :     0.006081  f :     0.044997
      f+1     :     0.005500
      f-1     :     0.008602
      f+2     :     0.007026
      f-2     :     0.005850
      f+3     :     0.006135
      f-3     :     0.005803
 31 C s       :     2.754883  s :     2.754883
      pz      :     1.016204  p :     3.022653
      px      :     1.004989
      py      :     1.001460
      dz2     :     0.081864  d :     0.431852
      dxz     :     0.081107
      dyz     :     0.100719
      dx2y2   :     0.066495
      dxy     :     0.101667
      f0      :     0.007544  f :     0.046514
      f+1     :     0.004475
      f-1     :     0.008020
      f+2     :     0.006572
      f-2     :     0.006856
      f+3     :     0.005045
      f-3     :     0.008003
 32 C s       :     2.752659  s :     2.752659
      pz      :     1.012708  p :     3.034152
      px      :     1.022615
      py      :     0.998829
      dz2     :     0.105220  d :     0.396385
      dxz     :     0.033043
      dyz     :     0.082387
      dx2y2   :     0.104492
      dxy     :     0.071244
      f0      :     0.004370  f :     0.041741
      f+1     :     0.005043
      f-1     :     0.006811
      f+2     :     0.005261
      f-2     :     0.008029
      f+3     :     0.007578
      f-3     :     0.004651
 33 C s       :     2.765047  s :     2.765047
      pz      :     1.012198  p :     3.023429
      px      :     1.020490
      py      :     0.990741
      dz2     :     0.077330  d :     0.397729
      dxz     :     0.080228
      dyz     :     0.094883
      dx2y2   :     0.041865
      dxy     :     0.103423
      f0      :     0.008416  f :     0.040864
      f+1     :     0.003413
      f-1     :     0.006341
      f+2     :     0.007063
      f-2     :     0.006120
      f+3     :     0.004165
      f-3     :     0.005346
 34 C s       :     2.756169  s :     2.756169
      pz      :     1.011052  p :     3.029565
      px      :     1.017885
      py      :     1.000628
      dz2     :     0.096383  d :     0.409721
      dxz     :     0.067886
      dyz     :     0.081536
      dx2y2   :     0.076339
      dxy     :     0.087576
      f0      :     0.005401  f :     0.043304
      f+1     :     0.006761
      f-1     :     0.006428
      f+2     :     0.008919
      f-2     :     0.004101
      f+3     :     0.005002
      f-3     :     0.006692
 35 H s       :     0.818420  s :     0.818420
      pz      :     0.026306  p :     0.055281
      px      :     0.013011
      py      :     0.015964
 36 H s       :     0.817355  s :     0.817355
      pz      :     0.013163  p :     0.053948
      px      :     0.027003
      py      :     0.013783
 37 H s       :     0.816177  s :     0.816177
      pz      :     0.020818  p :     0.057314
      px      :     0.017467
      py      :     0.019028
 38 H s       :     0.810623  s :     0.810623
      pz      :     0.013171  p :     0.058222
      px      :     0.027939
      py      :     0.017112
 39 H s       :     0.828332  s :     0.828332
      pz      :     0.035171  p :     0.071701
      px      :     0.019525
      py      :     0.017005
 40 H s       :     0.822285  s :     0.822285
      pz      :     0.015400  p :     0.064726
      px      :     0.035018
      py      :     0.014308
 41 H s       :     0.824493  s :     0.824493
      pz      :     0.021751  p :     0.066813
      px      :     0.023830
      py      :     0.021232
 42 H s       :     0.823047  s :     0.823047
      pz      :     0.013225  p :     0.056583
      px      :     0.022653
      py      :     0.020705
 43 H s       :     0.818971  s :     0.818971
      pz      :     0.013026  p :     0.059678
      px      :     0.029658
      py      :     0.016995
 44 H s       :     0.817552  s :     0.817552
      pz      :     0.029458  p :     0.063718
      px      :     0.019807
      py      :     0.014454
 45 C s       :     2.784499  s :     2.784499
      pz      :     0.999318  p :     3.020323
      px      :     1.007235
      py      :     1.013769
      dz2     :     0.099905  d :     0.396194
      dxz     :     0.070442
      dyz     :     0.094774
      dx2y2   :     0.097006
      dxy     :     0.034067
      f0      :     0.005358  f :     0.039111
      f+1     :     0.007336
      f-1     :     0.008392
      f+2     :     0.005953
      f-2     :     0.004650
      f+3     :     0.004017
      f-3     :     0.003405
 46 C s       :     2.776775  s :     2.776775
      pz      :     1.001422  p :     3.026167
      px      :     1.011989
      py      :     1.012756
      dz2     :     0.062244  d :     0.408069
      dxz     :     0.092998
      dyz     :     0.100645
      dx2y2   :     0.065327
      dxy     :     0.086857
      f0      :     0.006654  f :     0.042255
      f+1     :     0.004263
      f-1     :     0.008543
      f+2     :     0.004928
      f-2     :     0.006332
      f+3     :     0.003150
      f-3     :     0.008385
 47 C s       :     2.785878  s :     2.785878
      pz      :     0.991090  p :     3.033849
      px      :     1.026193
      py      :     1.016566
      dz2     :     0.109128  d :     0.372771
      dxz     :     0.052311
      dyz     :     0.079359
      dx2y2   :     0.071376
      dxy     :     0.060597
      f0      :     0.004764  f :     0.037807
      f+1     :     0.007246
      f-1     :     0.008053
      f+2     :     0.004909
      f-2     :     0.005985
      f+3     :     0.005596
      f-3     :     0.001254
 48 C s       :     2.784046  s :     2.784046
      pz      :     0.982467  p :     3.031991
      px      :     1.031482
      py      :     1.018042
      dz2     :     0.064681  d :     0.377002
      dxz     :     0.066983
      dyz     :     0.099688
      dx2y2   :     0.078614
      dxy     :     0.067036
      f0      :     0.007091  f :     0.037304
      f+1     :     0.004732
      f-1     :     0.004948
      f+2     :     0.003515
      f-2     :     0.006191
      f+3     :     0.003912
      f-3     :     0.006914
 49 C s       :     2.779132  s :     2.779132
      pz      :     1.002171  p :     3.036937
      px      :     1.018506
      py      :     1.016259
      dz2     :     0.082256  d :     0.391686
      dxz     :     0.086684
      dyz     :     0.087784
      dx2y2   :     0.073285
      dxy     :     0.061677
      f0      :     0.008408  f :     0.040691
      f+1     :     0.005987
      f-1     :     0.006124
      f+2     :     0.004238
      f-2     :     0.005630
      f+3     :     0.005001
      f-3     :     0.005302
 50 H s       :     0.820047  s :     0.820047
      pz      :     0.011276  p :     0.051246
      px      :     0.028857
      py      :     0.011113
 51 H s       :     0.823948  s :     0.823948
      pz      :     0.015309  p :     0.062001
      px      :     0.014709
      py      :     0.031983
 52 H s       :     0.818722  s :     0.818722
      pz      :     0.016141  p :     0.058444
      px      :     0.024936
      py      :     0.017367
 53 H s       :     0.817701  s :     0.817701
      pz      :     0.019598  p :     0.051409
      px      :     0.018016
      py      :     0.013796
 54 H s       :     0.819718  s :     0.819718
      pz      :     0.015319  p :     0.065228
      px      :     0.035981
      py      :     0.013928
 55 H s       :     0.822741  s :     0.822741
      pz      :     0.012164  p :     0.057911
      px      :     0.017549
      py      :     0.028198
 56 H s       :     0.824194  s :     0.824194
      pz      :     0.017424  p :     0.066579
      px      :     0.032657
      py      :     0.016498
 57 H s       :     0.826091  s :     0.826091
      pz      :     0.023082  p :     0.060635
      px      :     0.016150
      py      :     0.021403
 58 H s       :     0.818433  s :     0.818433
      pz      :     0.015410  p :     0.056584
      px      :     0.016961
      py      :     0.024213
 59 H s       :     0.819176  s :     0.819176
      pz      :     0.016141  p :     0.059785
      px      :     0.029466
      py      :     0.014178
 60 C s       :     2.799441  s :     2.799441
      pz      :     1.022341  p :     3.033406
      px      :     1.018069
      py      :     0.992996
      dz2     :     0.047308  d :     0.371220
      dxz     :     0.067276
      dyz     :     0.080813
      dx2y2   :     0.090655
      dxy     :     0.085169
      f0      :     0.003763  f :     0.036367
      f+1     :     0.003432
      f-1     :     0.004513
      f+2     :     0.004483
      f-2     :     0.003710
      f+3     :     0.009197
      f-3     :     0.007269
 61 C s       :     2.800387  s :     2.800387
      pz      :     1.011822  p :     3.020452
      px      :     1.013270
      py      :     0.995360
      dz2     :     0.054776  d :     0.385742
      dxz     :     0.080517
      dyz     :     0.066138
      dx2y2   :     0.094221
      dxy     :     0.090090
      f0      :     0.003314  f :     0.037470
      f+1     :     0.005207
      f-1     :     0.004098
      f+2     :     0.005032
      f-2     :     0.004518
      f+3     :     0.008433
      f-3     :     0.006868
 62 C s       :     2.792985  s :     2.792985
      pz      :     1.045263  p :     3.042597
      px      :     1.011045
      py      :     0.986289
      dz2     :     0.059786  d :     0.368355
      dxz     :     0.058445
      dyz     :     0.075181
      dx2y2   :     0.075082
      dxy     :     0.099861
      f0      :     0.003360  f :     0.035729
      f+1     :     0.004210
      f-1     :     0.003321
      f+2     :     0.004286
      f-2     :     0.005890
      f+3     :     0.008133
      f-3     :     0.006529
 63 C s       :     2.812772  s :     2.812772
      pz      :     1.029198  p :     3.029114
      px      :     1.007487
      py      :     0.992430
      dz2     :     0.063690  d :     0.350293
      dxz     :     0.064476
      dyz     :     0.059052
      dx2y2   :     0.084617
      dxy     :     0.078458
      f0      :     0.003371  f :     0.032287
      f+1     :     0.002635
      f-1     :     0.005056
      f+2     :     0.005024
      f-2     :     0.004458
      f+3     :     0.005060
      f-3     :     0.006682
 64 C s       :     2.793397  s :     2.793397
      pz      :     1.027708  p :     3.033340
      px      :     1.005056
      py      :     1.000577
      dz2     :     0.089178  d :     0.382824
      dxz     :     0.073233
      dyz     :     0.040733
      dx2y2   :     0.099017
      dxy     :     0.080663
      f0      :     0.005055  f :     0.036817
      f+1     :     0.004240
      f-1     :     0.002379
      f+2     :     0.006455
      f-2     :     0.004474
      f+3     :     0.006302
      f-3     :     0.007913
 65 H s       :     0.817701  s :     0.817701
      pz      :     0.027463  p :     0.057035
      px      :     0.015777
      py      :     0.013796
 66 H s       :     0.818702  s :     0.818702
      pz      :     0.026137  p :     0.059607
      px      :     0.015334
      py      :     0.018136
 67 H s       :     0.816670  s :     0.816670
      pz      :     0.019991  p :     0.048035
      px      :     0.017588
      py      :     0.010457
 68 H s       :     0.817645  s :     0.817645
      pz      :     0.028979  p :     0.054443
      px      :     0.011766
      py      :     0.013697
 69 H s       :     0.825086  s :     0.825086
      pz      :     0.034346  p :     0.067536
      px      :     0.013903
      py      :     0.019288
 70 H s       :     0.820212  s :     0.820212
      pz      :     0.017524  p :     0.053367
      px      :     0.014815
      py      :     0.021028
 71 H s       :     0.828033  s :     0.828033
      pz      :     0.029903  p :     0.055545
      px      :     0.013022
      py      :     0.012621
 72 H s       :     0.825523  s :     0.825523
      pz      :     0.019760  p :     0.060339
      px      :     0.027651
      py      :     0.012928
 73 H s       :     0.826071  s :     0.826071
      pz      :     0.014851  p :     0.057848
      px      :     0.012812
      py      :     0.030185
 74 H s       :     0.826622  s :     0.826622
      pz      :     0.033792  p :     0.062048
      px      :     0.014929
      py      :     0.013326
 75 C s       :     2.769700  s :     2.769700
      pz      :     0.999208  p :     3.023212
      px      :     1.006682
      py      :     1.017322
      dz2     :     0.081492  d :     0.396664
      dxz     :     0.087922
      dyz     :     0.072727
      dx2y2   :     0.079805
      dxy     :     0.074718
      f0      :     0.003934  f :     0.041077
      f+1     :     0.009226
      f-1     :     0.005132
      f+2     :     0.005765
      f-2     :     0.005761
      f+3     :     0.006530
      f-3     :     0.004730
 76 C s       :     2.762088  s :     2.762088
      pz      :     1.019692  p :     3.017493
      px      :     0.998866
      py      :     0.998934
      dz2     :     0.100306  d :     0.429352
      dxz     :     0.120750
      dyz     :     0.070607
      dx2y2   :     0.077393
      dxy     :     0.060295
      f0      :     0.009372  f :     0.045823
      f+1     :     0.008548
      f-1     :     0.006414
      f+2     :     0.004379
      f-2     :     0.008631
      f+3     :     0.002813
      f-3     :     0.005666
 77 C s       :     2.762896  s :     2.762896
      pz      :     1.020517  p :     3.030574
      px      :     0.992287
      py      :     1.017770
      dz2     :     0.081830  d :     0.408404
      dxz     :     0.081087
      dyz     :     0.105533
      dx2y2   :     0.064470
      dxy     :     0.075484
      f0      :     0.009154  f :     0.043358
      f+1     :     0.007708
      f-1     :     0.004860
      f+2     :     0.007290
      f-2     :     0.004656
      f+3     :     0.005010
      f-3     :     0.004681
 78 C s       :     2.777589  s :     2.777589
      pz      :     1.008880  p :     3.016757
      px      :     0.999534
      py      :     1.008343
      dz2     :     0.091773  d :     0.410384
      dxz     :     0.108436
      dyz     :     0.042926
      dx2y2   :     0.099732
      dxy     :     0.067516
      f0      :     0.005386  f :     0.040477
      f+1     :     0.006940
      f-1     :     0.005340
      f+2     :     0.005234
      f-2     :     0.006587
      f+3     :     0.005569
      f-3     :     0.005421
 79 C s       :     2.767596  s :     2.767596
      pz      :     1.016104  p :     3.030064
      px      :     1.000433
      py      :     1.013527
      dz2     :     0.084444  d :     0.402739
      dxz     :     0.088895
      dyz     :     0.070958
      dx2y2   :     0.044352
      dxy     :     0.114091
      f0      :     0.008053  f :     0.041802
      f+1     :     0.006807
      f-1     :     0.003476
      f+2     :     0.008357
      f-2     :     0.005343
      f+3     :     0.005316
      f-3     :     0.004449
 80 H s       :     0.819374  s :     0.819374
      pz      :     0.014408  p :     0.060893
      px      :     0.015460
      py      :     0.031026
 81 H s       :     0.821704  s :     0.821704
      pz      :     0.027931  p :     0.058222
      px      :     0.012339
      py      :     0.017952
 82 H s       :     0.819619  s :     0.819619
      pz      :     0.017714  p :     0.058560
      px      :     0.024446
      py      :     0.016401
 83 H s       :     0.815137  s :     0.815137
      pz      :     0.011718  p :     0.053043
      px      :     0.011289
      py      :     0.030036
 84 H s       :     0.820745  s :     0.820745
      pz      :     0.013893  p :     0.057914
      px      :     0.025867
      py      :     0.018154
 85 H s       :     0.815746  s :     0.815746
      pz      :     0.021722  p :     0.063263
      px      :     0.015503
      py      :     0.026038
 86 H s       :     0.821583  s :     0.821583
      pz      :     0.013014  p :     0.056918
      px      :     0.012682
      py      :     0.031223
 87 H s       :     0.811390  s :     0.811390
      pz      :     0.029035  p :     0.057745
      px      :     0.017246
      py      :     0.011464
 88 H s       :     0.816213  s :     0.816213
      pz      :     0.014423  p :     0.056341
      px      :     0.015145
      py      :     0.026773
 89 H s       :     0.823602  s :     0.823602
      pz      :     0.015479  p :     0.063923
      px      :     0.025657
      py      :     0.022787


                      *****************************
                      * 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      6.1965     6.0000    -0.1965     3.9158     3.9158    -0.0000
  1 C      6.0942     6.0000    -0.0942     3.8766     3.8766    -0.0000
  2 C      6.1775     6.0000    -0.1775     3.9233     3.9233    -0.0000
  3 C      6.1834     6.0000    -0.1834     3.8689     3.8689    -0.0000
  4 C      6.1602     6.0000    -0.1602     3.9118     3.9118    -0.0000
  5 H      0.9017     1.0000     0.0983     0.9737     0.9737    -0.0000
  6 H      0.9303     1.0000     0.0697     0.9753     0.9753    -0.0000
  7 H      0.9233     1.0000     0.0767     0.9793     0.9793    -0.0000
  8 H      0.9231     1.0000     0.0769     0.9792     0.9792    -0.0000
  9 H      0.9354     1.0000     0.0646     0.9944     0.9944    -0.0000
 10 H      0.9127     1.0000     0.0873     0.9781     0.9781     0.0000
 11 H      0.9189     1.0000     0.0811     0.9762     0.9762     0.0000
 12 H      0.9205     1.0000     0.0795     0.9747     0.9747     0.0000
 13 H      0.9048     1.0000     0.0952     0.9703     0.9703    -0.0000
 14 H      0.9185     1.0000     0.0815     0.9794     0.9794     0.0000
 15 C      6.1008     6.0000    -0.1008     3.8763     3.8763     0.0000
 16 C      6.2017     6.0000    -0.2017     3.9187     3.9187     0.0000
 17 C      6.2067     6.0000    -0.2067     3.8919     3.8919    -0.0000
 18 C      6.1018     6.0000    -0.1018     3.8807     3.8807    -0.0000
 19 C      6.2064     6.0000    -0.2064     3.9242     3.9242    -0.0000
 20 H      0.9437     1.0000     0.0563     0.9887     0.9887     0.0000
 21 H      0.8996     1.0000     0.1004     0.9731     0.9731     0.0000
 22 H      0.9071     1.0000     0.0929     0.9705     0.9705     0.0000
 23 H      0.9148     1.0000     0.0852     0.9734     0.9734     0.0000
 24 H      0.9019     1.0000     0.0981     0.9687     0.9687    -0.0000
 25 H      0.9192     1.0000     0.0808     0.9762     0.9762     0.0000
 26 H      0.9172     1.0000     0.0828     0.9730     0.9730    -0.0000
 27 H      0.9202     1.0000     0.0798     0.9758     0.9758    -0.0000
 28 H      0.9272     1.0000     0.0728     0.9799     0.9799     0.0000
 29 H      0.9304     1.0000     0.0696     0.9842     0.9842    -0.0000
 30 C      6.1703     6.0000    -0.1703     3.8900     3.8900    -0.0000
 31 C      6.1461     6.0000    -0.1461     3.8616     3.8616    -0.0000
 32 C      6.1688     6.0000    -0.1688     3.8956     3.8956    -0.0000
 33 C      6.1543     6.0000    -0.1543     3.8762     3.8762    -0.0000
 34 C      6.1448     6.0000    -0.1448     3.9085     3.9085    -0.0000
 35 H      0.9184     1.0000     0.0816     0.9758     0.9758    -0.0000
 36 H      0.9206     1.0000     0.0794     0.9725     0.9725    -0.0000
 37 H      0.9134     1.0000     0.0866     0.9763     0.9763    -0.0000
 38 H      0.9192     1.0000     0.0808     0.9728     0.9728     0.0000
 39 H      0.9345     1.0000     0.0655     0.9789     0.9789     0.0000
 40 H      0.9158     1.0000     0.0842     0.9770     0.9770    -0.0000
 41 H      0.9280     1.0000     0.0720     0.9818     0.9818    -0.0000
 42 H      0.9139     1.0000     0.0861     0.9759     0.9759    -0.0000
 43 H      0.9301     1.0000     0.0699     0.9864     0.9864     0.0000
 44 H      0.9187     1.0000     0.0813     0.9809     0.9809    -0.0000
 45 C      6.1917     6.0000    -0.1917     3.9218     3.9218     0.0000
 46 C      6.1276     6.0000    -0.1276     3.8981     3.8981     0.0000
 47 C      6.1659     6.0000    -0.1659     3.8732     3.8732     0.0000
 48 C      6.2100     6.0000    -0.2100     3.8702     3.8702    -0.0000
 49 C      6.1268     6.0000    -0.1268     3.8565     3.8565    -0.0000
 50 H      0.9274     1.0000     0.0726     0.9717     0.9717    -0.0000
 51 H      0.9016     1.0000     0.0984     0.9748     0.9748     0.0000
 52 H      0.9189     1.0000     0.0811     0.9774     0.9774    -0.0000
 53 H      0.9143     1.0000     0.0857     0.9758     0.9758     0.0000
 54 H      0.9180     1.0000     0.0820     0.9815     0.9815    -0.0000
 55 H      0.9163     1.0000     0.0837     0.9771     0.9771     0.0000
 56 H      0.9241     1.0000     0.0759     0.9798     0.9798    -0.0000
 57 H      0.9206     1.0000     0.0794     0.9780     0.9780     0.0000
 58 H      0.9189     1.0000     0.0811     0.9769     0.9769     0.0000
 59 H      0.9164     1.0000     0.0836     0.9786     0.9786     0.0000
 60 C      6.1580     6.0000    -0.1580     3.8939     3.8939     0.0000
 61 C      6.1518     6.0000    -0.1518     3.9101     3.9101    -0.0000
 62 C      6.1898     6.0000    -0.1898     3.8708     3.8708    -0.0000
 63 C      6.1943     6.0000    -0.1943     3.8873     3.8873     0.0000
 64 C      6.1681     6.0000    -0.1681     3.8723     3.8723     0.0000
 65 H      0.9151     1.0000     0.0849     0.9799     0.9799     0.0000
 66 H      0.9119     1.0000     0.0881     0.9768     0.9768    -0.0000
 67 H      0.9188     1.0000     0.0812     0.9768     0.9768     0.0000
 68 H      0.8960     1.0000     0.1040     0.9706     0.9706     0.0000
 69 H      0.9064     1.0000     0.0936     0.9746     0.9746    -0.0000
 70 H      0.9348     1.0000     0.0652     0.9856     0.9856     0.0000
 71 H      0.9118     1.0000     0.0882     0.9765     0.9765    -0.0000
 72 H      0.9121     1.0000     0.0879     0.9735     0.9735     0.0000
 73 H      0.9095     1.0000     0.0905     0.9765     0.9765    -0.0000
 74 H      0.9238     1.0000     0.0762     0.9764     0.9764     0.0000
 75 C      6.1484     6.0000    -0.1484     3.9076     3.9076     0.0000
 76 C      6.1525     6.0000    -0.1525     3.9181     3.9181     0.0000
 77 C      6.1385     6.0000    -0.1385     3.8960     3.8960    -0.0000
 78 C      6.1651     6.0000    -0.1651     3.8558     3.8558     0.0000
 79 C      6.1739     6.0000    -0.1739     3.9178     3.9178     0.0000
 80 H      0.9226     1.0000     0.0774     0.9790     0.9790    -0.0000
 81 H      0.9152     1.0000     0.0848     0.9769     0.9769     0.0000
 82 H      0.9188     1.0000     0.0812     0.9781     0.9781     0.0000
 83 H      0.9276     1.0000     0.0724     0.9717     0.9717     0.0000
 84 H      0.9077     1.0000     0.0923     0.9781     0.9781    -0.0000
 85 H      0.9341     1.0000     0.0659     0.9798     0.9798    -0.0000
 86 H      0.9352     1.0000     0.0648     0.9736     0.9736     0.0000
 87 H      0.9291     1.0000     0.0709     0.9629     0.9629     0.0000
 88 H      0.9205     1.0000     0.0795     0.9759     0.9759     0.0000
 89 H      0.9136     1.0000     0.0864     0.9730     0.9730     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9744 B(  0-C ,  4-C ) :   0.9792 B(  0-C ,  5-H ) :   0.9904 
B(  0-C ,  6-H ) :   0.9936 B(  1-C ,  2-C ) :   0.9693 B(  1-C ,  7-H ) :   0.9902 
B(  1-C ,  8-H ) :   0.9938 B(  2-C ,  3-C ) :   0.9745 B(  2-C ,  9-H ) :   0.9998 
B(  2-C , 10-H ) :   0.9902 B(  3-C ,  4-C ) :   0.9630 B(  3-C , 11-H ) :   0.9943 
B(  3-C , 12-H ) :   0.9919 B(  4-C , 13-H ) :   0.9913 B(  4-C , 14-H ) :   1.0016 
B( 15-C , 16-C ) :   0.9664 B( 15-C , 19-C ) :   0.9677 B( 15-C , 20-H ) :   0.9939 
B( 15-C , 21-H ) :   0.9938 B( 16-C , 17-C ) :   0.9846 B( 16-C , 22-H ) :   0.9875 
B( 16-C , 23-H ) :   0.9993 B( 17-C , 18-C ) :   0.9629 B( 17-C , 24-H ) :   0.9890 
B( 17-C , 25-H ) :   0.9960 B( 18-C , 19-C ) :   0.9759 B( 18-C , 26-H ) :   0.9981 
B( 18-C , 27-H ) :   1.0002 B( 19-C , 28-H ) :   1.0010 B( 19-C , 29-H ) :   0.9921 
B( 30-C , 31-C ) :   0.9616 B( 30-C , 34-C ) :   0.9696 B( 30-C , 35-H ) :   0.9962 
B( 30-C , 36-H ) :   0.9944 B( 31-C , 32-C ) :   0.9584 B( 31-C , 37-H ) :   0.9968 
B( 31-C , 38-H ) :   0.9936 B( 32-C , 33-C ) :   0.9557 B( 32-C , 39-H ) :   1.0040 
B( 32-C , 40-H ) :   0.9942 B( 33-C , 34-C ) :   0.9670 B( 33-C , 41-H ) :   1.0047 
B( 33-C , 42-H ) :   0.9943 B( 34-C , 43-H ) :   0.9999 B( 34-C , 44-H ) :   0.9935 
B( 45-C , 46-C ) :   0.9780 B( 45-C , 49-C ) :   0.9686 B( 45-C , 50-H ) :   1.0001 
B( 45-C , 51-H ) :   0.9920 B( 46-C , 47-C ) :   0.9769 B( 46-C , 52-H ) :   0.9895 
B( 46-C , 53-H ) :   0.9899 B( 47-C , 48-C ) :   0.9596 B( 47-C , 54-H ) :   0.9952 
B( 47-C , 55-H ) :   0.9835 B( 48-C , 49-C ) :   0.9544 B( 48-C , 56-H ) :   0.9982 
B( 48-C , 57-H ) :   0.9914 B( 49-C , 58-H ) :   0.9880 B( 49-C , 59-H ) :   0.9932 
B( 60-C , 61-C ) :   0.9906 B( 60-C , 64-C ) :   0.9594 B( 60-C , 65-H ) :   0.9917 
B( 60-C , 66-H ) :   0.9857 B( 61-C , 62-C ) :   0.9642 B( 61-C , 67-H ) :   0.9895 
B( 61-C , 68-H ) :   0.9838 B( 62-C , 63-C ) :   0.9580 B( 62-C , 69-H ) :   0.9895 
B( 62-C , 70-H ) :   0.9931 B( 63-C , 64-C ) :   0.9749 B( 63-C , 71-H ) :   0.9879 
B( 63-C , 72-H ) :   0.9908 B( 64-C , 73-H ) :   0.9869 B( 64-C , 74-H ) :   0.9946 
B( 75-C , 76-C ) :   0.9779 B( 75-C , 79-C ) :   0.9830 B( 75-C , 80-H ) :   0.9964 
B( 75-C , 81-H ) :   0.9902 B( 76-C , 77-C ) :   0.9819 B( 76-C , 82-H ) :   0.9919 
B( 76-C , 83-H ) :   0.9971 B( 77-C , 78-C ) :   0.9663 B( 77-C , 84-H ) :   0.9828 
B( 77-C , 85-H ) :   0.9958 B( 78-C , 79-C ) :   0.9635 B( 78-C , 86-H ) :   0.9971 
B( 78-C , 87-H ) :   0.9834 B( 79-C , 88-H ) :   0.9949 B( 79-C , 89-H ) :   0.9940 


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

Total SCF time: 0 days 0 hours 3 min 50 sec 

Total time                  ....     230.588 sec
Sum of individual times     ....     226.848 sec  ( 98.4%)

Fock matrix formation       ....     213.801 sec  ( 92.7%)
  Split-RI-J                ....      19.692 sec  (  9.2% of F)
  Chain of spheres X        ....     193.242 sec  ( 90.4% of F)
Diagonalization             ....       2.018 sec  (  0.9%)
Density matrix formation    ....       0.324 sec  (  0.1%)
Population analysis         ....       0.494 sec  (  0.2%)
Initial guess               ....       1.869 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.556 sec  (  0.7%)
SOSCF solution              ....       1.876 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 288.9 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.118 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.803 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 (    1.678 sec)
  Aux angular momentum 1               ... done (    2.615 sec)
  Aux angular momentum 2               ... done (    2.778 sec)
  Aux angular momentum 3               ... done (    1.795 sec)
  Aux angular momentum 4               ... done (    0.736 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.863 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.765 sec

IA-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     5.963 sec

  Phase 2 completed in     7.274 sec
RI-Integral transformation completed in    17.145 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 =  1254.351 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.064257023 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                  ...    24101
Total number of batches                      ...      422
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4107.9 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6332e-01 (   8.8 sec)
     CP-SCF ITERATION   1:   3.4800e-02 (   9.0 sec)
     CP-SCF ITERATION   2:   7.7409e-03 (   9.0 sec)
     CP-SCF ITERATION   3:   1.4466e-03 (   9.1 sec)
     CP-SCF ITERATION   4:   3.9855e-04 (   9.2 sec)
     CP-SCF ITERATION   5:   9.0433e-05 (   9.1 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                  ...   404271
Total number of batches                      ...     6364
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4492
UseSFitting                                  ... on
Two electron COSX terms .... 
                          .... COSX two electron terms done

                *********************************************
                * UNRELAXED MP2 DENSITY POPULATION ANALYSIS *
                *********************************************

------------------------------------------------------------------------------
                           ORCA POPULATION ANALYSIS
------------------------------------------------------------------------------
Input electron density              ... MyMol.pmp2ur
BaseName (.gbw .S,...)              ... MyMol

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.204490
   1 C :   -0.102016
   2 C :   -0.184552
   3 C :   -0.191386
   4 C :   -0.167956
   5 H :    0.102177
   6 H :    0.073595
   7 H :    0.080708
   8 H :    0.080758
   9 H :    0.068142
  10 H :    0.091175
  11 H :    0.085184
  12 H :    0.083453
  13 H :    0.099001
  14 H :    0.085163
  15 C :   -0.109550
  16 C :   -0.210087
  17 C :   -0.214802
  18 C :   -0.110302
  19 C :   -0.213869
  20 H :    0.060716
  21 H :    0.104396
  22 H :    0.096766
  23 H :    0.089477
  24 H :    0.102099
  25 H :    0.084999
  26 H :    0.086656
  27 H :    0.084018
  28 H :    0.076604
  29 H :    0.073694
  30 C :   -0.178076
  31 C :   -0.153456
  32 C :   -0.177340
  33 C :   -0.161948
  34 C :   -0.152469
  35 H :    0.085551
  36 H :    0.083066
  37 H :    0.090452
  38 H :    0.084599
  39 H :    0.069522
  40 H :    0.088301
  41 H :    0.075384
  42 H :    0.090171
  43 H :    0.073639
  44 H :    0.085242
  45 C :   -0.199632
  46 C :   -0.135922
  47 C :   -0.172721
  48 C :   -0.217430
  49 C :   -0.135151
  50 H :    0.076387
  51 H :    0.102216
  52 H :    0.084947
  53 H :    0.089605
  54 H :    0.085997
  55 H :    0.087571
  56 H :    0.079961
  57 H :    0.083218
  58 H :    0.085101
  59 H :    0.087383
  60 C :   -0.165272
  61 C :   -0.159760
  62 C :   -0.196529
  63 C :   -0.201937
  64 C :   -0.175984
  65 H :    0.088690
  66 H :    0.091924
  67 H :    0.085026
  68 H :    0.107824
  69 H :    0.097387
  70 H :    0.069198
  71 H :    0.091902
  72 H :    0.091756
  73 H :    0.094259
  74 H :    0.080049
  75 C :   -0.156124
  76 C :   -0.160340
  77 C :   -0.145977
  78 C :   -0.173257
  79 C :   -0.181298
  80 H :    0.081224
  81 H :    0.088512
  82 H :    0.084984
  83 H :    0.076431
  84 H :    0.095990
  85 H :    0.069896
  86 H :    0.069008
  87 H :    0.074970
  88 H :    0.083286
  89 H :    0.090223
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.231658
   1 C :   -0.251229
   2 C :   -0.220530
   3 C :   -0.261494
   4 C :   -0.232175
   5 H :    0.112384
   6 H :    0.122771
   7 H :    0.122982
   8 H :    0.114745
   9 H :    0.114688
  10 H :    0.116781
  11 H :    0.124859
  12 H :    0.121837
  13 H :    0.124655
  14 H :    0.119865
  15 C :   -0.242447
  16 C :   -0.245412
  17 C :   -0.248681
  18 C :   -0.249295
  19 C :   -0.250577
  20 H :    0.124779
  21 H :    0.122862
  22 H :    0.121838
  23 H :    0.111863
  24 H :    0.134344
  25 H :    0.123605
  26 H :    0.116350
  27 H :    0.114745
  28 H :    0.121867
  29 H :    0.134014
  30 C :   -0.253866
  31 C :   -0.258834
  32 C :   -0.228246
  33 C :   -0.230690
  34 C :   -0.241779
  35 H :    0.127957
  36 H :    0.130245
  37 H :    0.128131
  38 H :    0.132668
  39 H :    0.101565
  40 H :    0.114649
  41 H :    0.110221
  42 H :    0.122122
  43 H :    0.122962
  44 H :    0.120352
  45 C :   -0.243806
  46 C :   -0.256322
  47 C :   -0.233954
  48 C :   -0.234184
  49 C :   -0.251721
  50 H :    0.130303
  51 H :    0.115895
  52 H :    0.124544
  53 H :    0.132636
  54 H :    0.116806
  55 H :    0.121155
  56 H :    0.110957
  57 H :    0.115081
  58 H :    0.126737
  59 H :    0.122779
  60 C :   -0.244050
  61 C :   -0.247619
  62 C :   -0.243029
  63 C :   -0.228735
  64 C :   -0.249897
  65 H :    0.127076
  66 H :    0.123530
  67 H :    0.137090
  68 H :    0.129813
  69 H :    0.109256
  70 H :    0.128288
  71 H :    0.118360
  72 H :    0.116035
  73 H :    0.118004
  74 H :    0.113113
  75 C :   -0.234205
  76 C :   -0.257829
  77 C :   -0.248382
  78 C :   -0.248906
  79 C :   -0.245460
  80 H :    0.121386
  81 H :    0.121805
  82 H :    0.123490
  83 H :    0.133367
  84 H :    0.123121
  85 H :    0.122544
  86 H :    0.123174
  87 H :    0.132657
  88 H :    0.129092
  89 H :    0.114211

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.781204  s :     2.781204
      pz      :     0.961244  p :     2.993449
      px      :     1.012272
      py      :     1.019933
      dz2     :     0.097577  d :     0.413523
      dxz     :     0.075324
      dyz     :     0.082931
      dx2y2   :     0.069203
      dxy     :     0.088488
      f0      :     0.006637  f :     0.043482
      f+1     :     0.008424
      f-1     :     0.005294
      f+2     :     0.005899
      f-2     :     0.005727
      f+3     :     0.005665
      f-3     :     0.005836
  1 C s       :     2.753650  s :     2.753650
      pz      :     0.983909  p :     3.005682
      px      :     1.019712
      py      :     1.002062
      dz2     :     0.092639  d :     0.442754
      dxz     :     0.067276
      dyz     :     0.102288
      dx2y2   :     0.068132
      dxy     :     0.112420
      f0      :     0.006497  f :     0.049142
      f+1     :     0.006777
      f-1     :     0.008163
      f+2     :     0.006855
      f-2     :     0.006770
      f+3     :     0.008510
      f-3     :     0.005569
  2 C s       :     2.773791  s :     2.773791
      pz      :     0.980842  p :     2.998099
      px      :     1.016599
      py      :     1.000658
      dz2     :     0.109443  d :     0.405840
      dxz     :     0.053636
      dyz     :     0.093055
      dx2y2   :     0.061710
      dxy     :     0.087996
      f0      :     0.006564  f :     0.042800
      f+1     :     0.006971
      f-1     :     0.007612
      f+2     :     0.006542
      f-2     :     0.007333
      f+3     :     0.004869
      f-3     :     0.002909
  3 C s       :     2.756877  s :     2.756877
      pz      :     0.976475  p :     3.013132
      px      :     1.017688
      py      :     1.018969
      dz2     :     0.081604  d :     0.442674
      dxz     :     0.088299
      dyz     :     0.102471
      dx2y2   :     0.085807
      dxy     :     0.084492
      f0      :     0.007857  f :     0.048812
      f+1     :     0.006468
      f-1     :     0.007555
      f+2     :     0.005229
      f-2     :     0.007989
      f+3     :     0.005956
      f-3     :     0.007758
  4 C s       :     2.776407  s :     2.776407
      pz      :     0.957339  p :     2.995443
      px      :     1.016851
      py      :     1.021253
      dz2     :     0.092887  d :     0.414907
      dxz     :     0.093764
      dyz     :     0.065934
      dx2y2   :     0.104115
      dxy     :     0.058208
      f0      :     0.007974  f :     0.045418
      f+1     :     0.005871
      f-1     :     0.006948
      f+2     :     0.005758
      f-2     :     0.006082
      f+3     :     0.007446
      f-3     :     0.005339
  5 H s       :     0.819181  s :     0.819181
      pz      :     0.020536  p :     0.068435
      px      :     0.016265
      py      :     0.031634
  6 H s       :     0.815011  s :     0.815011
      pz      :     0.014223  p :     0.062218
      px      :     0.026767
      py      :     0.021228
  7 H s       :     0.811025  s :     0.811025
      pz      :     0.029318  p :     0.065993
      px      :     0.015905
      py      :     0.020771
  8 H s       :     0.812315  s :     0.812315
      pz      :     0.017516  p :     0.072940
      px      :     0.027252
      py      :     0.028172
  9 H s       :     0.814460  s :     0.814460
      pz      :     0.015415  p :     0.070852
      px      :     0.022915
      py      :     0.032522
 10 H s       :     0.817642  s :     0.817642
      pz      :     0.013872  p :     0.065577
      px      :     0.035438
      py      :     0.016267
 11 H s       :     0.806155  s :     0.806155
      pz      :     0.027952  p :     0.068987
      px      :     0.018752
      py      :     0.022282
 12 H s       :     0.812142  s :     0.812142
      pz      :     0.017735  p :     0.066021
      px      :     0.031385
      py      :     0.016902
 13 H s       :     0.814645  s :     0.814645
      pz      :     0.018519  p :     0.060700
      px      :     0.028778
      py      :     0.013402
 14 H s       :     0.812434  s :     0.812434
      pz      :     0.016284  p :     0.067700
      px      :     0.016849
      py      :     0.034567
 15 C s       :     2.777028  s :     2.777028
      pz      :     0.997222  p :     3.004836
      px      :     0.998065
      py      :     1.009549
      dz2     :     0.110667  d :     0.415607
      dxz     :     0.086835
      dyz     :     0.076404
      dx2y2   :     0.093751
      dxy     :     0.047950
      f0      :     0.007470  f :     0.044975
      f+1     :     0.007877
      f-1     :     0.007283
      f+2     :     0.006457
      f-2     :     0.007928
      f+3     :     0.002126
      f-3     :     0.005835
 16 C s       :     2.779092  s :     2.779092
      pz      :     0.994960  p :     3.015678
      px      :     1.003305
      py      :     1.017413
      dz2     :     0.073668  d :     0.406585
      dxz     :     0.081003
      dyz     :     0.096935
      dx2y2   :     0.067341
      dxy     :     0.087638
      f0      :     0.006407  f :     0.044057
      f+1     :     0.007268
      f-1     :     0.005924
      f+2     :     0.007772
      f-2     :     0.004908
      f+3     :     0.007921
      f-3     :     0.003857
 17 C s       :     2.784146  s :     2.784146
      pz      :     1.005759  p :     3.000358
      px      :     0.987152
      py      :     1.007447
      dz2     :     0.096103  d :     0.418339
      dxz     :     0.113911
      dyz     :     0.062452
      dx2y2   :     0.095629
      dxy     :     0.050244
      f0      :     0.007928  f :     0.045839
      f+1     :     0.007664
      f-1     :     0.008323
      f+2     :     0.004082
      f-2     :     0.007320
      f+3     :     0.003989
      f-3     :     0.006532
 18 C s       :     2.753048  s :     2.753048
      pz      :     0.997403  p :     3.009405
      px      :     0.994120
      py      :     1.017883
      dz2     :     0.097590  d :     0.438203
      dxz     :     0.090587
      dyz     :     0.092166
      dx2y2   :     0.057049
      dxy     :     0.100810
      f0      :     0.007921  f :     0.048640
      f+1     :     0.010954
      f-1     :     0.005485
      f+2     :     0.008118
      f-2     :     0.004941
      f+3     :     0.005777
      f-3     :     0.005444
 19 C s       :     2.774418  s :     2.774418
      pz      :     0.982551  p :     3.001092
      px      :     1.005632
      py      :     1.012910
      dz2     :     0.073679  d :     0.428574
      dxz     :     0.098850
      dyz     :     0.112981
      dx2y2   :     0.076315
      dxy     :     0.066749
      f0      :     0.008102  f :     0.046492
      f+1     :     0.008741
      f-1     :     0.005187
      f+2     :     0.006233
      f-2     :     0.006382
      f+3     :     0.006595
      f-3     :     0.005252
 20 H s       :     0.813290  s :     0.813290
      pz      :     0.013218  p :     0.061931
      px      :     0.032134
      py      :     0.016578
 21 H s       :     0.812919  s :     0.812919
      pz      :     0.013765  p :     0.064219
      px      :     0.014081
      py      :     0.036374
 22 H s       :     0.815493  s :     0.815493
      pz      :     0.026732  p :     0.062669
      px      :     0.013127
      py      :     0.022810
 23 H s       :     0.817096  s :     0.817096
      pz      :     0.017410  p :     0.071042
      px      :     0.023882
      py      :     0.029749
 24 H s       :     0.809575  s :     0.809575
      pz      :     0.019508  p :     0.056081
      px      :     0.023379
      py      :     0.013193
 25 H s       :     0.811851  s :     0.811851
      pz      :     0.013839  p :     0.064544
      px      :     0.013789
      py      :     0.036916
 26 H s       :     0.813939  s :     0.813939
      pz      :     0.016028  p :     0.069711
      px      :     0.028129
      py      :     0.025554
 27 H s       :     0.813934  s :     0.813934
      pz      :     0.023553  p :     0.071321
      px      :     0.018259
      py      :     0.029508
 28 H s       :     0.812053  s :     0.812053
      pz      :     0.020064  p :     0.066080
      px      :     0.015054
      py      :     0.030961
 29 H s       :     0.810659  s :     0.810659
      pz      :     0.023529  p :     0.055327
      px      :     0.012224
      py      :     0.019575
 30 C s       :     2.761632  s :     2.761632
      pz      :     0.998716  p :     2.988924
      px      :     1.003122
      py      :     0.987087
      dz2     :     0.099995  d :     0.452367
      dxz     :     0.059410
      dyz     :     0.115293
      dx2y2   :     0.090159
      dxy     :     0.087510
      f0      :     0.006883  f :     0.050943
      f+1     :     0.006412
      f-1     :     0.009499
      f+2     :     0.007899
      f-2     :     0.006620
      f+3     :     0.006868
      f-3     :     0.006762
 31 C s       :     2.753117  s :     2.753117
      pz      :     1.006956  p :     2.996327
      px      :     0.996827
      py      :     0.992544
      dz2     :     0.086584  d :     0.456890
      dxz     :     0.086564
      dyz     :     0.105400
      dx2y2   :     0.071819
      dxy     :     0.106523
      f0      :     0.008310  f :     0.052500
      f+1     :     0.005465
      f-1     :     0.008755
      f+2     :     0.007440
      f-2     :     0.007895
      f+3     :     0.005849
      f-3     :     0.008787
 32 C s       :     2.750942  s :     2.750942
      pz      :     1.004139  p :     3.007689
      px      :     1.014782
      py      :     0.988768
      dz2     :     0.109923  d :     0.422055
      dxz     :     0.038972
      dyz     :     0.087743
      dx2y2   :     0.109063
      dxy     :     0.076354
      f0      :     0.005307  f :     0.047559
      f+1     :     0.005811
      f-1     :     0.007606
      f+2     :     0.006095
      f-2     :     0.008802
      f+3     :     0.008512
      f-3     :     0.005426
 33 C s       :     2.763316  s :     2.763316
      pz      :     1.002864  p :     2.997368
      px      :     1.012340
      py      :     0.982165
      dz2     :     0.082001  d :     0.423341
      dxz     :     0.085516
      dyz     :     0.100056
      dx2y2   :     0.047387
      dxy     :     0.108381
      f0      :     0.009123  f :     0.046665
      f+1     :     0.004270
      f-1     :     0.007177
      f+2     :     0.007813
      f-2     :     0.007271
      f+3     :     0.004929
      f-3     :     0.006082
 34 C s       :     2.754441  s :     2.754441
      pz      :     1.002400  p :     3.003074
      px      :     1.009785
      py      :     0.990889
      dz2     :     0.101299  d :     0.435056
      dxz     :     0.073517
      dyz     :     0.086260
      dx2y2   :     0.081737
      dxy     :     0.092243
      f0      :     0.006200  f :     0.049208
      f+1     :     0.007722
      f-1     :     0.007303
      f+2     :     0.009649
      f-2     :     0.004908
      f+3     :     0.005759
      f-3     :     0.007667
 35 H s       :     0.811143  s :     0.811143
      pz      :     0.028771  p :     0.060899
      px      :     0.014408
      py      :     0.017720
 36 H s       :     0.810117  s :     0.810117
      pz      :     0.014614  p :     0.059638
      px      :     0.029608
      py      :     0.015416
 37 H s       :     0.808881  s :     0.808881
      pz      :     0.022845  p :     0.062988
      px      :     0.019195
      py      :     0.020948
 38 H s       :     0.803418  s :     0.803418
      pz      :     0.014627  p :     0.063914
      px      :     0.030439
      py      :     0.018848
 39 H s       :     0.820923  s :     0.820923
      pz      :     0.038098  p :     0.077512
      px      :     0.020977
      py      :     0.018437
 40 H s       :     0.814980  s :     0.814980
      pz      :     0.016746  p :     0.070371
      px      :     0.037926
      py      :     0.015699
 41 H s       :     0.817140  s :     0.817140
      pz      :     0.023659  p :     0.072638
      px      :     0.025830
      py      :     0.023149
 42 H s       :     0.815705  s :     0.815705
      pz      :     0.014680  p :     0.062174
      px      :     0.024730
      py      :     0.022764
 43 H s       :     0.811700  s :     0.811700
      pz      :     0.014428  p :     0.065338
      px      :     0.032178
      py      :     0.018732
 44 H s       :     0.810276  s :     0.810276
      pz      :     0.032044  p :     0.069372
      px      :     0.021460
      py      :     0.015868
 45 C s       :     2.782687  s :     2.782687
      pz      :     0.989443  p :     2.994519
      px      :     0.999594
      py      :     1.005482
      dz2     :     0.104957  d :     0.421696
      dxz     :     0.075332
      dyz     :     0.099415
      dx2y2   :     0.101854
      dxy     :     0.040138
      f0      :     0.006529  f :     0.044904
      f+1     :     0.008066
      f-1     :     0.009165
      f+2     :     0.006700
      f-2     :     0.005414
      f+3     :     0.004851
      f-3     :     0.004179
 46 C s       :     2.775034  s :     2.775034
      pz      :     0.992727  p :     3.000039
      px      :     1.003978
      py      :     1.003334
      dz2     :     0.067127  d :     0.433148
      dxz     :     0.097975
      dyz     :     0.105923
      dx2y2   :     0.070189
      dxy     :     0.091934
      f0      :     0.007374  f :     0.048102
      f+1     :     0.004990
      f-1     :     0.009345
      f+2     :     0.005812
      f-2     :     0.007546
      f+3     :     0.003956
      f-3     :     0.009079
 47 C s       :     2.784137  s :     2.784137
      pz      :     0.981223  p :     3.007566
      px      :     1.018426
      py      :     1.007916
      dz2     :     0.113457  d :     0.398759
      dxz     :     0.057524
      dyz     :     0.085017
      dx2y2   :     0.076717
      dxy     :     0.066044
      f0      :     0.005581  f :     0.043492
      f+1     :     0.007970
      f-1     :     0.009044
      f+2     :     0.005682
      f-2     :     0.006740
      f+3     :     0.006487
      f-3     :     0.001989
 48 C s       :     2.782293  s :     2.782293
      pz      :     0.973619  p :     3.005766
      px      :     1.023216
      py      :     1.008931
      dz2     :     0.070518  d :     0.403131
      dxz     :     0.072101
      dyz     :     0.104347
      dx2y2   :     0.083417
      dxy     :     0.072748
      f0      :     0.007842  f :     0.042995
      f+1     :     0.005479
      f-1     :     0.005921
      f+2     :     0.004255
      f-2     :     0.007007
      f+3     :     0.004834
      f-3     :     0.007657
 49 C s       :     2.777452  s :     2.777452
      pz      :     0.992716  p :     3.010305
      px      :     1.010233
      py      :     1.007355
      dz2     :     0.088105  d :     0.417481
      dxz     :     0.091268
      dyz     :     0.092286
      dx2y2   :     0.078160
      dxy     :     0.067662
      f0      :     0.009482  f :     0.046483
      f+1     :     0.006754
      f-1     :     0.006946
      f+2     :     0.004923
      f-2     :     0.006399
      f+3     :     0.005923
      f-3     :     0.006056
 50 H s       :     0.812641  s :     0.812641
      pz      :     0.012781  p :     0.057056
      px      :     0.031754
      py      :     0.012521
 51 H s       :     0.816602  s :     0.816602
      pz      :     0.016872  p :     0.067503
      px      :     0.016032
      py      :     0.034600
 52 H s       :     0.811415  s :     0.811415
      pz      :     0.017844  p :     0.064041
      px      :     0.027150
      py      :     0.019047
 53 H s       :     0.810436  s :     0.810436
      pz      :     0.021700  p :     0.056928
      px      :     0.019820
      py      :     0.015408
 54 H s       :     0.812339  s :     0.812339
      pz      :     0.016690  p :     0.070855
      px      :     0.038833
      py      :     0.015332
 55 H s       :     0.815334  s :     0.815334
      pz      :     0.013543  p :     0.063511
      px      :     0.019223
      py      :     0.030745
 56 H s       :     0.816676  s :     0.816676
      pz      :     0.018978  p :     0.072367
      px      :     0.035405
      py      :     0.017984
 57 H s       :     0.818568  s :     0.818568
      pz      :     0.025239  p :     0.066351
      px      :     0.017720
      py      :     0.023392
 58 H s       :     0.811038  s :     0.811038
      pz      :     0.017138  p :     0.062225
      px      :     0.018593
      py      :     0.026494
 59 H s       :     0.811784  s :     0.811784
      pz      :     0.017878  p :     0.065437
      px      :     0.031943
      py      :     0.015616
 60 C s       :     2.797718  s :     2.797718
      pz      :     1.015137  p :     3.007211
      px      :     1.008624
      py      :     0.983450
      dz2     :     0.053277  d :     0.397074
      dxz     :     0.072161
      dyz     :     0.085728
      dx2y2   :     0.096274
      dxy     :     0.089634
      f0      :     0.004465  f :     0.042047
      f+1     :     0.004242
      f-1     :     0.005487
      f+2     :     0.005245
      f-2     :     0.004401
      f+3     :     0.009970
      f-3     :     0.008237
 61 C s       :     2.798671  s :     2.798671
      pz      :     1.004504  p :     2.994637
      px      :     1.004216
      py      :     0.985917
      dz2     :     0.060489  d :     0.411129
      dxz     :     0.085727
      dyz     :     0.071141
      dx2y2   :     0.099378
      dxy     :     0.094394
      f0      :     0.004087  f :     0.043182
      f+1     :     0.006011
      f-1     :     0.004946
      f+2     :     0.005880
      f-2     :     0.005245
      f+3     :     0.009169
      f-3     :     0.007844
 62 C s       :     2.791249  s :     2.791249
      pz      :     1.037328  p :     3.015848
      px      :     1.001141
      py      :     0.977379
      dz2     :     0.065328  d :     0.394529
      dxz     :     0.063674
      dyz     :     0.080408
      dx2y2   :     0.080207
      dxy     :     0.104913
      f0      :     0.004164  f :     0.041404
      f+1     :     0.004925
      f-1     :     0.004188
      f+2     :     0.005031
      f-2     :     0.006699
      f+3     :     0.009038
      f-3     :     0.007359
 63 C s       :     2.811040  s :     2.811040
      pz      :     1.021563  p :     3.003281
      px      :     0.999016
      py      :     0.982702
      dz2     :     0.069094  d :     0.376585
      dxz     :     0.070025
      dyz     :     0.064350
      dx2y2   :     0.089101
      dxy     :     0.084015
      f0      :     0.004174  f :     0.037828
      f+1     :     0.003419
      f-1     :     0.005808
      f+2     :     0.005734
      f-2     :     0.005304
      f+3     :     0.006015
      f-3     :     0.007375
 64 C s       :     2.791640  s :     2.791640
      pz      :     1.020048  p :     3.007311
      px      :     0.995034
      py      :     0.992229
      dz2     :     0.094225  d :     0.408432
      dxz     :     0.077964
      dyz     :     0.046591
      dx2y2   :     0.103889
      dxy     :     0.085764
      f0      :     0.005954  f :     0.042514
      f+1     :     0.005075
      f-1     :     0.003101
      f+2     :     0.007168
      f-2     :     0.005241
      f+3     :     0.007206
      f-3     :     0.008770
 65 H s       :     0.810376  s :     0.810376
      pz      :     0.029815  p :     0.062548
      px      :     0.017339
      py      :     0.015394
 66 H s       :     0.811387  s :     0.811387
      pz      :     0.028365  p :     0.065083
      px      :     0.016800
      py      :     0.019918
 67 H s       :     0.809336  s :     0.809336
      pz      :     0.022015  p :     0.053574
      px      :     0.019603
      py      :     0.011956
 68 H s       :     0.810334  s :     0.810334
      pz      :     0.031397  p :     0.059853
      px      :     0.013193
      py      :     0.015262
 69 H s       :     0.817615  s :     0.817615
      pz      :     0.036881  p :     0.073129
      px      :     0.015284
      py      :     0.020963
 70 H s       :     0.812651  s :     0.812651
      pz      :     0.019279  p :     0.059060
      px      :     0.016527
      py      :     0.023254
 71 H s       :     0.820541  s :     0.820541
      pz      :     0.032505  p :     0.061099
      px      :     0.014504
      py      :     0.014090
 72 H s       :     0.818004  s :     0.818004
      pz      :     0.021514  p :     0.065962
      px      :     0.030128
      py      :     0.014319
 73 H s       :     0.818642  s :     0.818642
      pz      :     0.016317  p :     0.063354
      px      :     0.014213
      py      :     0.032824
 74 H s       :     0.819148  s :     0.819148
      pz      :     0.036642  p :     0.067739
      px      :     0.016407
      py      :     0.014691
 75 C s       :     2.767951  s :     2.767951
      pz      :     0.990854  p :     2.997381
      px      :     0.996860
      py      :     1.009667
      dz2     :     0.086242  d :     0.421990
      dxz     :     0.093381
      dyz     :     0.077984
      dx2y2   :     0.084796
      dxy     :     0.079588
      f0      :     0.004749  f :     0.046882
      f+1     :     0.009998
      f-1     :     0.005912
      f+2     :     0.006754
      f-2     :     0.006659
      f+3     :     0.007312
      f-3     :     0.005500
 76 C s       :     2.760284  s :     2.760284
      pz      :     1.009846  p :     2.991709
      px      :     0.990234
      py      :     0.991629
      dz2     :     0.104986  d :     0.454080
      dxz     :     0.125106
      dyz     :     0.075776
      dx2y2   :     0.082795
      dxy     :     0.065417
      f0      :     0.010277  f :     0.051755
      f+1     :     0.009391
      f-1     :     0.007332
      f+2     :     0.005383
      f-2     :     0.009353
      f+3     :     0.003579
      f-3     :     0.006440
 77 C s       :     2.761145  s :     2.761145
      pz      :     1.011279  p :     3.004291
      px      :     0.983499
      py      :     1.009514
      dz2     :     0.087198  d :     0.433702
      dxz     :     0.085687
      dyz     :     0.110257
      dx2y2   :     0.069737
      dxy     :     0.080823
      f0      :     0.010027  f :     0.049245
      f+1     :     0.008492
      f-1     :     0.005882
      f+2     :     0.008004
      f-2     :     0.005475
      f+3     :     0.005722
      f-3     :     0.005642
 78 C s       :     2.775830  s :     2.775830
      pz      :     1.000101  p :     2.990833
      px      :     0.990224
      py      :     1.000507
      dz2     :     0.096849  d :     0.435883
      dxz     :     0.113072
      dyz     :     0.048649
      dx2y2   :     0.104308
      dxy     :     0.073005
      f0      :     0.006151  f :     0.046360
      f+1     :     0.008043
      f-1     :     0.006104
      f+2     :     0.006005
      f-2     :     0.007353
      f+3     :     0.006321
      f-3     :     0.006383
 79 C s       :     2.765860  s :     2.765860
      pz      :     1.006368  p :     3.003764
      px      :     0.991696
      py      :     1.005700
      dz2     :     0.089011  d :     0.428182
      dxz     :     0.094314
      dyz     :     0.076087
      dx2y2   :     0.049856
      dxy     :     0.118915
      f0      :     0.008774  f :     0.047654
      f+1     :     0.007726
      f-1     :     0.004263
      f+2     :     0.009067
      f-2     :     0.006447
      f+3     :     0.006102
      f-3     :     0.005275
 80 H s       :     0.812065  s :     0.812065
      pz      :     0.015896  p :     0.066549
      px      :     0.017005
      py      :     0.033648
 81 H s       :     0.814427  s :     0.814427
      pz      :     0.030447  p :     0.063767
      px      :     0.013729
      py      :     0.019592
 82 H s       :     0.812364  s :     0.812364
      pz      :     0.019470  p :     0.064146
      px      :     0.026712
      py      :     0.017965
 83 H s       :     0.807880  s :     0.807880
      pz      :     0.013135  p :     0.058752
      px      :     0.012744
      py      :     0.032874
 84 H s       :     0.813496  s :     0.813496
      pz      :     0.015413  p :     0.063383
      px      :     0.028139
      py      :     0.019832
 85 H s       :     0.808445  s :     0.808445
      pz      :     0.023811  p :     0.069011
      px      :     0.016920
      py      :     0.028279
 86 H s       :     0.814053  s :     0.814053
      pz      :     0.014453  p :     0.062773
      px      :     0.014141
      py      :     0.034179
 87 H s       :     0.803825  s :     0.803825
      pz      :     0.031537  p :     0.063518
      px      :     0.019096
      py      :     0.012885
 88 H s       :     0.808942  s :     0.808942
      pz      :     0.015977  p :     0.061966
      px      :     0.016880
      py      :     0.029109
 89 H s       :     0.816279  s :     0.816279
      pz      :     0.016914  p :     0.069510
      px      :     0.027914
      py      :     0.024681


                      *****************************
                      * 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      6.2045     6.0000    -0.2045     4.0276     3.7007     0.3270
  1 C      6.1020     6.0000    -0.1020     3.9815     3.6729     0.3086
  2 C      6.1846     6.0000    -0.1846     4.0319     3.7098     0.3221
  3 C      6.1914     6.0000    -0.1914     3.9814     3.6610     0.3204
  4 C      6.1680     6.0000    -0.1680     4.0205     3.6990     0.3215
  5 H      0.8978     1.0000     0.1022     0.9826     0.9329     0.0497
  6 H      0.9264     1.0000     0.0736     0.9853     0.9311     0.0541
  7 H      0.9193     1.0000     0.0807     0.9887     0.9379     0.0508
  8 H      0.9192     1.0000     0.0808     0.9888     0.9403     0.0486
  9 H      0.9319     1.0000     0.0681     1.0048     0.9530     0.0518
 10 H      0.9088     1.0000     0.0912     0.9873     0.9360     0.0513
 11 H      0.9148     1.0000     0.0852     0.9855     0.9344     0.0511
 12 H      0.9165     1.0000     0.0835     0.9843     0.9324     0.0519
 13 H      0.9010     1.0000     0.0990     0.9791     0.9272     0.0519
 14 H      0.9148     1.0000     0.0852     0.9891     0.9376     0.0514
 15 C      6.1096     6.0000    -0.1096     3.9875     3.6618     0.3256
 16 C      6.2101     6.0000    -0.2101     4.0325     3.7031     0.3294
 17 C      6.2148     6.0000    -0.2148     4.0065     3.6766     0.3299
 18 C      6.1103     6.0000    -0.1103     3.9885     3.6759     0.3126
 19 C      6.2139     6.0000    -0.2139     4.0367     3.7062     0.3305
 20 H      0.9393     1.0000     0.0607     0.9989     0.9442     0.0547
 21 H      0.8956     1.0000     0.1044     0.9817     0.9304     0.0513
 22 H      0.9032     1.0000     0.0968     0.9796     0.9271     0.0525
 23 H      0.9105     1.0000     0.0895     0.9823     0.9322     0.0500
 24 H      0.8979     1.0000     0.1021     0.9776     0.9230     0.0546
 25 H      0.9150     1.0000     0.0850     0.9853     0.9332     0.0520
 26 H      0.9133     1.0000     0.0867     0.9825     0.9322     0.0503
 27 H      0.9160     1.0000     0.0840     0.9850     0.9359     0.0491
 28 H      0.9234     1.0000     0.0766     0.9899     0.9359     0.0540
 29 H      0.9263     1.0000     0.0737     0.9938     0.9364     0.0574
 30 C      6.1781     6.0000    -0.1781     3.9986     3.6811     0.3175
 31 C      6.1535     6.0000    -0.1535     3.9689     3.6554     0.3134
 32 C      6.1773     6.0000    -0.1773     4.0064     3.6889     0.3175
 33 C      6.1619     6.0000    -0.1619     3.9852     3.6671     0.3181
 34 C      6.1525     6.0000    -0.1525     4.0150     3.7022     0.3128
 35 H      0.9144     1.0000     0.0856     0.9851     0.9324     0.0527
 36 H      0.9169     1.0000     0.0831     0.9823     0.9280     0.0543
 37 H      0.9095     1.0000     0.0905     0.9855     0.9337     0.0518
 38 H      0.9154     1.0000     0.0846     0.9825     0.9297     0.0528
 39 H      0.9305     1.0000     0.0695     0.9885     0.9394     0.0491
 40 H      0.9117     1.0000     0.0883     0.9861     0.9373     0.0488
 41 H      0.9246     1.0000     0.0754     0.9921     0.9404     0.0517
 42 H      0.9098     1.0000     0.0902     0.9851     0.9333     0.0518
 43 H      0.9264     1.0000     0.0736     0.9963     0.9438     0.0525
 44 H      0.9148     1.0000     0.0852     0.9901     0.9407     0.0494
 45 C      6.1996     6.0000    -0.1996     4.0323     3.7061     0.3262
 46 C      6.1359     6.0000    -0.1359     4.0052     3.6872     0.3180
 47 C      6.1727     6.0000    -0.1727     3.9828     3.6588     0.3240
 48 C      6.2174     6.0000    -0.2174     3.9848     3.6530     0.3318
 49 C      6.1352     6.0000    -0.1352     3.9668     3.6445     0.3224
 50 H      0.9236     1.0000     0.0764     0.9817     0.9251     0.0566
 51 H      0.8978     1.0000     0.1022     0.9837     0.9334     0.0503
 52 H      0.9151     1.0000     0.0849     0.9869     0.9352     0.0517
 53 H      0.9104     1.0000     0.0896     0.9848     0.9311     0.0537
 54 H      0.9140     1.0000     0.0860     0.9910     0.9407     0.0502
 55 H      0.9124     1.0000     0.0876     0.9866     0.9344     0.0522
 56 H      0.9200     1.0000     0.0800     0.9893     0.9390     0.0502
 57 H      0.9168     1.0000     0.0832     0.9879     0.9352     0.0527
 58 H      0.9149     1.0000     0.0851     0.9861     0.9334     0.0527
 59 H      0.9126     1.0000     0.0874     0.9879     0.9360     0.0519
 60 C      6.1653     6.0000    -0.1653     4.0035     3.6761     0.3274
 61 C      6.1598     6.0000    -0.1598     4.0200     3.6917     0.3283
 62 C      6.1965     6.0000    -0.1965     3.9835     3.6528     0.3307
 63 C      6.2019     6.0000    -0.2019     4.0017     3.6646     0.3370
 64 C      6.1760     6.0000    -0.1760     3.9838     3.6562     0.3276
 65 H      0.9113     1.0000     0.0887     0.9892     0.9358     0.0534
 66 H      0.9081     1.0000     0.0919     0.9861     0.9342     0.0518
 67 H      0.9150     1.0000     0.0850     0.9863     0.9292     0.0571
 68 H      0.8922     1.0000     0.1078     0.9792     0.9269     0.0523
 69 H      0.9026     1.0000     0.0974     0.9839     0.9341     0.0498
 70 H      0.9308     1.0000     0.0692     0.9958     0.9395     0.0563
 71 H      0.9081     1.0000     0.0919     0.9861     0.9321     0.0540
 72 H      0.9082     1.0000     0.0918     0.9829     0.9305     0.0525
 73 H      0.9057     1.0000     0.0943     0.9857     0.9336     0.0521
 74 H      0.9200     1.0000     0.0800     0.9862     0.9348     0.0514
 75 C      6.1561     6.0000    -0.1561     4.0142     3.6982     0.3160
 76 C      6.1603     6.0000    -0.1603     4.0240     3.7102     0.3138
 77 C      6.1460     6.0000    -0.1460     4.0027     3.6891     0.3136
 78 C      6.1733     6.0000    -0.1733     3.9688     3.6415     0.3273
 79 C      6.1813     6.0000    -0.1813     4.0255     3.7087     0.3168
 80 H      0.9188     1.0000     0.0812     0.9885     0.9374     0.0511
 81 H      0.9115     1.0000     0.0885     0.9862     0.9349     0.0514
 82 H      0.9150     1.0000     0.0850     0.9875     0.9365     0.0510
 83 H      0.9236     1.0000     0.0764     0.9813     0.9272     0.0542
 84 H      0.9040     1.0000     0.0960     0.9873     0.9364     0.0509
 85 H      0.9301     1.0000     0.0699     0.9896     0.9388     0.0508
 86 H      0.9310     1.0000     0.0690     0.9837     0.9299     0.0539
 87 H      0.9250     1.0000     0.0750     0.9733     0.9185     0.0548
 88 H      0.9167     1.0000     0.0833     0.9854     0.9322     0.0532
 89 H      0.9098     1.0000     0.0902     0.9823     0.9327     0.0495

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9140 B(  0-C ,  4-C ) :   0.9105 B(  0-C ,  5-H ) :   0.9510 
B(  0-C ,  6-H ) :   0.9506 B(  1-C ,  2-C ) :   0.9066 B(  1-C ,  7-H ) :   0.9505 
B(  1-C ,  8-H ) :   0.9561 B(  2-C ,  3-C ) :   0.9092 B(  2-C ,  9-H ) :   0.9595 
B(  2-C , 10-H ) :   0.9494 B(  3-C ,  4-C ) :   0.9049 B(  3-C , 11-H ) :   0.9534 
B(  3-C , 12-H ) :   0.9509 B(  4-C , 13-H ) :   0.9495 B(  4-C , 14-H ) :   0.9609 
B( 15-C , 16-C ) :   0.9022 B( 15-C , 19-C ) :   0.9052 B( 15-C , 20-H ) :   0.9506 
B( 15-C , 21-H ) :   0.9522 B( 16-C , 17-C ) :   0.9190 B( 16-C , 22-H ) :   0.9452 
B( 16-C , 23-H ) :   0.9589 B( 17-C , 18-C ) :   0.9018 B( 17-C , 24-H ) :   0.9445 
B( 17-C , 25-H ) :   0.9542 B( 18-C , 19-C ) :   0.9133 B( 18-C , 26-H ) :   0.9583 
B( 18-C , 27-H ) :   0.9613 B( 19-C , 28-H ) :   0.9579 B( 19-C , 29-H ) :   0.9458 
B( 30-C , 31-C ) :   0.9029 B( 30-C , 34-C ) :   0.9083 B( 30-C , 35-H ) :   0.9542 
B( 30-C , 36-H ) :   0.9512 B( 31-C , 32-C ) :   0.8970 B( 31-C , 37-H ) :   0.9553 
B( 31-C , 38-H ) :   0.9518 B( 32-C , 33-C ) :   0.8916 B( 32-C , 39-H ) :   0.9654 
B( 32-C , 40-H ) :   0.9557 B( 33-C , 34-C ) :   0.9062 B( 33-C , 41-H ) :   0.9643 
B( 33-C , 42-H ) :   0.9532 B( 34-C , 43-H ) :   0.9585 B( 34-C , 44-H ) :   0.9546 
B( 45-C , 46-C ) :   0.9149 B( 45-C , 49-C ) :   0.9054 B( 45-C , 50-H ) :   0.9543 
B( 45-C , 51-H ) :   0.9522 B( 46-C , 47-C ) :   0.9166 B( 46-C , 52-H ) :   0.9487 
B( 46-C , 53-H ) :   0.9467 B( 47-C , 48-C ) :   0.8895 B( 47-C , 54-H ) :   0.9555 
B( 47-C , 55-H ) :   0.9420 B( 48-C , 49-C ) :   0.8920 B( 48-C , 56-H ) :   0.9585 
B( 48-C , 57-H ) :   0.9496 B( 49-C , 58-H ) :   0.9459 B( 49-C , 59-H ) :   0.9518 
B( 60-C , 61-C ) :   0.9259 B( 60-C , 64-C ) :   0.8937 B( 60-C , 65-H ) :   0.9491 
B( 60-C , 66-H ) :   0.9447 B( 61-C , 62-C ) :   0.9029 B( 61-C , 67-H ) :   0.9434 
B( 61-C , 68-H ) :   0.9416 B( 62-C , 63-C ) :   0.8894 B( 62-C , 69-H ) :   0.9501 
B( 62-C , 70-H ) :   0.9482 B( 63-C , 64-C ) :   0.9090 B( 63-C , 71-H ) :   0.9449 
B( 63-C , 72-H ) :   0.9490 B( 64-C , 73-H ) :   0.9456 B( 64-C , 74-H ) :   0.9542 
B( 75-C , 76-C ) :   0.9160 B( 75-C , 79-C ) :   0.9202 B( 75-C , 80-H ) :   0.9558 
B( 75-C , 81-H ) :   0.9496 B( 76-C , 77-C ) :   0.9225 B( 76-C , 82-H ) :   0.9517 
B( 76-C , 83-H ) :   0.9536 B( 77-C , 78-C ) :   0.9024 B( 77-C , 84-H ) :   0.9428 
B( 77-C , 85-H ) :   0.9559 B( 78-C , 79-C ) :   0.9025 B( 78-C , 86-H ) :   0.9542 
B( 78-C , 87-H ) :   0.9397 B( 79-C , 88-H ) :   0.9524 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 :   -0.245108
   1 C :   -0.165061
   2 C :   -0.232073
   3 C :   -0.247182
   4 C :   -0.211741
   5 H :    0.123391
   6 H :    0.098285
   7 H :    0.107845
   8 H :    0.105464
   9 H :    0.098008
  10 H :    0.114134
  11 H :    0.114959
  12 H :    0.109572
  13 H :    0.119353
  14 H :    0.109089
  15 C :   -0.176992
  16 C :   -0.262150
  17 C :   -0.251595
  18 C :   -0.179561
  19 C :   -0.254660
  20 H :    0.090209
  21 H :    0.128196
  22 H :    0.121728
  23 H :    0.115980
  24 H :    0.126080
  25 H :    0.110341
  26 H :    0.112665
  27 H :    0.109925
  28 H :    0.104655
  29 H :    0.104161
  30 C :   -0.221010
  31 C :   -0.199444
  32 C :   -0.234951
  33 C :   -0.210591
  34 C :   -0.208913
  35 H :    0.110164
  36 H :    0.107151
  37 H :    0.115101
  38 H :    0.108225
  39 H :    0.095922
  40 H :    0.113343
  41 H :    0.102645
  42 H :    0.112395
  43 H :    0.102603
  44 H :    0.109738
  45 C :   -0.248018
  46 C :   -0.188273
  47 C :   -0.218007
  48 C :   -0.269029
  49 C :   -0.190924
  50 H :    0.103901
  51 H :    0.124983
  52 H :    0.108870
  53 H :    0.113085
  54 H :    0.110193
  55 H :    0.109139
  56 H :    0.108988
  57 H :    0.113406
  58 H :    0.109646
  59 H :    0.112657
  60 C :   -0.213038
  61 C :   -0.200266
  62 C :   -0.247530
  63 C :   -0.242601
  64 C :   -0.228540
  65 H :    0.112404
  66 H :    0.113112
  67 H :    0.107735
  68 H :    0.124727
  69 H :    0.120964
  70 H :    0.098321
  71 H :    0.114268
  72 H :    0.115405
  73 H :    0.118682
  74 H :    0.105950
  75 C :   -0.211368
  76 C :   -0.205706
  77 C :   -0.198075
  78 C :   -0.230342
  79 C :   -0.225951
  80 H :    0.107524
  81 H :    0.111271
  82 H :    0.107198
  83 H :    0.102788
  84 H :    0.117782
  85 H :    0.097770
  86 H :    0.096078
  87 H :    0.106758
  88 H :    0.108878
  89 H :    0.114888
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.250477
   1 C :   -0.269420
   2 C :   -0.239502
   3 C :   -0.281017
   4 C :   -0.251673
   5 H :    0.121468
   6 H :    0.133283
   7 H :    0.133385
   8 H :    0.123119
   9 H :    0.122894
  10 H :    0.126728
  11 H :    0.134656
  12 H :    0.130945
  13 H :    0.134663
  14 H :    0.129346
  15 C :   -0.262923
  16 C :   -0.265691
  17 C :   -0.268224
  18 C :   -0.268669
  19 C :   -0.270467
  20 H :    0.135075
  21 H :    0.132279
  22 H :    0.131793
  23 H :    0.120281
  24 H :    0.145766
  25 H :    0.133185
  26 H :    0.125425
  27 H :    0.123880
  28 H :    0.131581
  29 H :    0.145563
  30 C :   -0.274019
  31 C :   -0.278559
  32 C :   -0.247123
  33 C :   -0.249567
  34 C :   -0.261219
  35 H :    0.138662
  36 H :    0.141134
  37 H :    0.137702
  38 H :    0.143078
  39 H :    0.109395
  40 H :    0.123731
  41 H :    0.118483
  42 H :    0.132989
  43 H :    0.132528
  44 H :    0.129300
  45 C :   -0.264099
  46 C :   -0.276308
  47 C :   -0.252990
  48 C :   -0.253135
  49 C :   -0.271353
  50 H :    0.142646
  51 H :    0.124930
  52 H :    0.134369
  53 H :    0.143928
  54 H :    0.125364
  55 H :    0.130550
  56 H :    0.119670
  57 H :    0.124952
  58 H :    0.137535
  59 H :    0.131563
  60 C :   -0.263290
  61 C :   -0.268491
  62 C :   -0.262899
  63 C :   -0.247998
  64 C :   -0.269217
  65 H :    0.137348
  66 H :    0.132461
  67 H :    0.149790
  68 H :    0.139250
  69 H :    0.116894
  70 H :    0.139524
  71 H :    0.128748
  72 H :    0.125811
  73 H :    0.128462
  74 H :    0.122147
  75 C :   -0.254015
  76 C :   -0.277728
  77 C :   -0.268034
  78 C :   -0.268979
  79 C :   -0.264872
  80 H :    0.130968
  81 H :    0.131639
  82 H :    0.133020
  83 H :    0.144730
  84 H :    0.132954
  85 H :    0.131448
  86 H :    0.133228
  87 H :    0.142699
  88 H :    0.140070
  89 H :    0.122943

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.787080  s :     2.787080
      pz      :     0.964391  p :     3.016265
      px      :     1.019882
      py      :     1.031992
      dz2     :     0.094289  d :     0.403899
      dxz     :     0.075775
      dyz     :     0.081484
      dx2y2   :     0.067757
      dxy     :     0.084594
      f0      :     0.006505  f :     0.043233
      f+1     :     0.008556
      f-1     :     0.005308
      f+2     :     0.005836
      f-2     :     0.005664
      f+3     :     0.005703
      f-3     :     0.005662
  1 C s       :     2.758963  s :     2.758963
      pz      :     0.991140  p :     3.029059
      px      :     1.028203
      py      :     1.009716
      dz2     :     0.090240  d :     0.432521
      dxz     :     0.067361
      dyz     :     0.097510
      dx2y2   :     0.069213
      dxy     :     0.108197
      f0      :     0.006471  f :     0.048876
      f+1     :     0.006774
      f-1     :     0.008020
      f+2     :     0.006941
      f-2     :     0.006703
      f+3     :     0.008511
      f-3     :     0.005455
  2 C s       :     2.780020  s :     2.780020
      pz      :     0.982583  p :     3.020501
      px      :     1.030192
      py      :     1.007725
      dz2     :     0.107519  d :     0.396422
      dxz     :     0.055251
      dyz     :     0.089652
      dx2y2   :     0.059190
      dxy     :     0.084810
      f0      :     0.006624  f :     0.042559
      f+1     :     0.006914
      f-1     :     0.007466
      f+2     :     0.006653
      f-2     :     0.007379
      f+3     :     0.004662
      f-3     :     0.002861
  3 C s       :     2.762441  s :     2.762441
      pz      :     0.983295  p :     3.037466
      px      :     1.025949
      py      :     1.028222
      dz2     :     0.080058  d :     0.432610
      dxz     :     0.087429
      dyz     :     0.098281
      dx2y2   :     0.086242
      dxy     :     0.080601
      f0      :     0.007881  f :     0.048500
      f+1     :     0.006455
      f-1     :     0.007440
      f+2     :     0.005218
      f-2     :     0.007876
      f+3     :     0.005977
      f-3     :     0.007651
  4 C s       :     2.782259  s :     2.782259
      pz      :     0.962549  p :     3.019687
      px      :     1.025755
      py      :     1.031383
      dz2     :     0.089119  d :     0.404557
      dxz     :     0.092067
      dyz     :     0.066152
      dx2y2   :     0.102117
      dxy     :     0.055102
      f0      :     0.007863  f :     0.045169
      f+1     :     0.005898
      f-1     :     0.007036
      f+2     :     0.005657
      f-2     :     0.006049
      f+3     :     0.007387
      f-3     :     0.005278
  5 H s       :     0.808857  s :     0.808857
      pz      :     0.020976  p :     0.069675
      px      :     0.016840
      py      :     0.031859
  6 H s       :     0.803240  s :     0.803240
      pz      :     0.014734  p :     0.063477
      px      :     0.027092
      py      :     0.021652
  7 H s       :     0.799107  s :     0.799107
      pz      :     0.029680  p :     0.067508
      px      :     0.016582
      py      :     0.021246
  8 H s       :     0.802545  s :     0.802545
      pz      :     0.018151  p :     0.074336
      px      :     0.027704
      py      :     0.028481
  9 H s       :     0.805023  s :     0.805023
      pz      :     0.016061  p :     0.072083
      px      :     0.023420
      py      :     0.032602
 10 H s       :     0.806326  s :     0.806326
      pz      :     0.014510  p :     0.066946
      px      :     0.035580
      py      :     0.016855
 11 H s       :     0.794861  s :     0.794861
      pz      :     0.028291  p :     0.070483
      px      :     0.019305
      py      :     0.022887
 12 H s       :     0.801790  s :     0.801790
      pz      :     0.018169  p :     0.067265
      px      :     0.031478
      py      :     0.017618
 13 H s       :     0.803558  s :     0.803558
      pz      :     0.018918  p :     0.061780
      px      :     0.028897
      py      :     0.013964
 14 H s       :     0.801704  s :     0.801704
      pz      :     0.016834  p :     0.068950
      px      :     0.017427
      py      :     0.034689
 15 C s       :     2.783512  s :     2.783512
      pz      :     0.999652  p :     3.029234
      px      :     1.008099
      py      :     1.021483
      dz2     :     0.108179  d :     0.405482
      dxz     :     0.085072
      dyz     :     0.075918
      dx2y2   :     0.089853
      dxy     :     0.046460
      f0      :     0.007559  f :     0.044696
      f+1     :     0.007715
      f-1     :     0.007190
      f+2     :     0.006500
      f-2     :     0.008000
      f+3     :     0.002134
      f-3     :     0.005599
 16 C s       :     2.785576  s :     2.785576
      pz      :     1.003286  p :     3.039757
      px      :     1.008322
      py      :     1.028148
      dz2     :     0.072649  d :     0.396590
      dxz     :     0.080090
      dyz     :     0.092348
      dx2y2   :     0.066962
      dxy     :     0.084541
      f0      :     0.006423  f :     0.043769
      f+1     :     0.007295
      f-1     :     0.005788
      f+2     :     0.007734
      f-2     :     0.004849
      f+3     :     0.007835
      f-3     :     0.003844
 17 C s       :     2.790447  s :     2.790447
      pz      :     1.009172  p :     3.023798
      px      :     0.994784
      py      :     1.019842
      dz2     :     0.093893  d :     0.408402
      dxz     :     0.111202
      dyz     :     0.062309
      dx2y2   :     0.091827
      dxy     :     0.049171
      f0      :     0.007899  f :     0.045577
      f+1     :     0.007761
      f-1     :     0.008251
      f+2     :     0.004057
      f-2     :     0.007224
      f+3     :     0.004051
      f-3     :     0.006333
 18 C s       :     2.758656  s :     2.758656
      pz      :     1.002480  p :     3.033119
      px      :     1.000462
      py      :     1.030177
      dz2     :     0.094960  d :     0.428576
      dxz     :     0.090708
      dyz     :     0.089475
      dx2y2   :     0.056175
      dxy     :     0.097258
      f0      :     0.007861  f :     0.048318
      f+1     :     0.010992
      f-1     :     0.005433
      f+2     :     0.008011
      f-2     :     0.004908
      f+3     :     0.005794
      f-3     :     0.005320
 19 C s       :     2.780753  s :     2.780753
      pz      :     0.988150  p :     3.024901
      px      :     1.009730
      py      :     1.027021
      dz2     :     0.073318  d :     0.418594
      dxz     :     0.096396
      dyz     :     0.108382
      dx2y2   :     0.074302
      dxy     :     0.066196
      f0      :     0.008096  f :     0.046219
      f+1     :     0.008748
      f-1     :     0.005134
      f+2     :     0.006105
      f-2     :     0.006321
      f+3     :     0.006604
      f-3     :     0.005210
 20 H s       :     0.801699  s :     0.801699
      pz      :     0.013855  p :     0.063225
      px      :     0.032309
      py      :     0.017061
 21 H s       :     0.802285  s :     0.802285
      pz      :     0.014389  p :     0.065436
      px      :     0.014725
      py      :     0.036323
 22 H s       :     0.804248  s :     0.804248
      pz      :     0.027044  p :     0.063959
      px      :     0.013776
      py      :     0.023139
 23 H s       :     0.807282  s :     0.807282
      pz      :     0.018133  p :     0.072436
      px      :     0.024357
      py      :     0.029947
 24 H s       :     0.797086  s :     0.797086
      pz      :     0.019828  p :     0.057148
      px      :     0.023687
      py      :     0.013633
 25 H s       :     0.801020  s :     0.801020
      pz      :     0.014494  p :     0.065795
      px      :     0.014437
      py      :     0.036864
 26 H s       :     0.803351  s :     0.803351
      pz      :     0.016725  p :     0.071224
      px      :     0.028448
      py      :     0.026052
 27 H s       :     0.803188  s :     0.803188
      pz      :     0.024113  p :     0.072933
      px      :     0.018966
      py      :     0.029853
 28 H s       :     0.801016  s :     0.801016
      pz      :     0.020493  p :     0.067403
      px      :     0.015715
      py      :     0.031195
 29 H s       :     0.798036  s :     0.798036
      pz      :     0.023566  p :     0.056400
      px      :     0.012852
      py      :     0.019982
 30 C s       :     2.767101  s :     2.767101
      pz      :     1.006734  p :     3.013315
      px      :     1.016212
      py      :     0.990369
      dz2     :     0.098471  d :     0.442887
      dxz     :     0.056331
      dyz     :     0.113749
      dx2y2   :     0.086969
      dxy     :     0.087367
      f0      :     0.006985  f :     0.050716
      f+1     :     0.006326
      f-1     :     0.009342
      f+2     :     0.007884
      f-2     :     0.006567
      f+3     :     0.006969
      f-3     :     0.006641
 31 C s       :     2.758483  s :     2.758483
      pz      :     1.014024  p :     3.020498
      px      :     1.006345
      py      :     1.000129
      dz2     :     0.086803  d :     0.447341
      dxz     :     0.082583
      dyz     :     0.103093
      dx2y2   :     0.071405
      dxy     :     0.103457
      f0      :     0.008334  f :     0.052237
      f+1     :     0.005379
      f-1     :     0.008780
      f+2     :     0.007435
      f-2     :     0.007746
      f+3     :     0.005850
      f-3     :     0.008714
 32 C s       :     2.756528  s :     2.756528
      pz      :     1.012409  p :     3.030737
      px      :     1.026692
      py      :     0.991636
      dz2     :     0.106815  d :     0.412566
      dxz     :     0.037962
      dyz     :     0.086053
      dx2y2   :     0.105844
      dxy     :     0.075893
      f0      :     0.005145  f :     0.047291
      f+1     :     0.005635
      f-1     :     0.007754
      f+2     :     0.006091
      f-2     :     0.008842
      f+3     :     0.008286
      f-3     :     0.005537
 33 C s       :     2.768888  s :     2.768888
      pz      :     1.007766  p :     3.020176
      px      :     1.023413
      py      :     0.988997
      dz2     :     0.082396  d :     0.414089
      dxz     :     0.082097
      dyz     :     0.097321
      dx2y2   :     0.047991
      dxy     :     0.104285
      f0      :     0.009085  f :     0.046414
      f+1     :     0.004261
      f-1     :     0.007204
      f+2     :     0.007901
      f-2     :     0.007032
      f+3     :     0.004908
      f-3     :     0.006023
 34 C s       :     2.759998  s :     2.759998
      pz      :     1.010324  p :     3.027054
      px      :     1.021667
      py      :     0.995063
      dz2     :     0.098766  d :     0.425187
      dxz     :     0.070010
      dyz     :     0.086215
      dx2y2   :     0.079112
      dxy     :     0.091084
      f0      :     0.006297  f :     0.048980
      f+1     :     0.007493
      f-1     :     0.007251
      f+2     :     0.009708
      f-2     :     0.004867
      f+3     :     0.005877
      f-3     :     0.007488
 35 H s       :     0.799142  s :     0.799142
      pz      :     0.028969  p :     0.062197
      px      :     0.015016
      py      :     0.018212
 36 H s       :     0.797965  s :     0.797965
      pz      :     0.015134  p :     0.060901
      px      :     0.029877
      py      :     0.015891
 37 H s       :     0.797991  s :     0.797991
      pz      :     0.023274  p :     0.064306
      px      :     0.019626
      py      :     0.021406
 38 H s       :     0.791663  s :     0.791663
      pz      :     0.015307  p :     0.065258
      px      :     0.030564
      py      :     0.019387
 39 H s       :     0.811506  s :     0.811506
      pz      :     0.038187  p :     0.079099
      px      :     0.021693
      py      :     0.019218
 40 H s       :     0.804450  s :     0.804450
      pz      :     0.017392  p :     0.071819
      px      :     0.038018
      py      :     0.016410
 41 H s       :     0.807449  s :     0.807449
      pz      :     0.024125  p :     0.074067
      px      :     0.026311
      py      :     0.023631
 42 H s       :     0.803481  s :     0.803481
      pz      :     0.015276  p :     0.063530
      px      :     0.025103
      py      :     0.023151
 43 H s       :     0.800729  s :     0.800729
      pz      :     0.015075  p :     0.066743
      px      :     0.032375
      py      :     0.019293
 44 H s       :     0.799914  s :     0.799914
      pz      :     0.032218  p :     0.070786
      px      :     0.022008
      py      :     0.016560
 45 C s       :     2.788723  s :     2.788723
      pz      :     0.990530  p :     3.018689
      px      :     1.014175
      py      :     1.013984
      dz2     :     0.101433  d :     0.412058
      dxz     :     0.075639
      dyz     :     0.098604
      dx2y2   :     0.097812
      dxy     :     0.038571
      f0      :     0.006354  f :     0.044629
      f+1     :     0.008125
      f-1     :     0.009260
      f+2     :     0.006629
      f-2     :     0.005378
      f+3     :     0.004695
      f-3     :     0.004188
 46 C s       :     2.780698  s :     2.780698
      pz      :     1.000957  p :     3.025201
      px      :     1.015469
      py      :     1.008774
      dz2     :     0.067083  d :     0.422549
      dxz     :     0.094422
      dyz     :     0.102111
      dx2y2   :     0.070722
      dxy     :     0.088211
      f0      :     0.007261  f :     0.047860
      f+1     :     0.005014
      f-1     :     0.009417
      f+2     :     0.005863
      f-2     :     0.007315
      f+3     :     0.003960
      f-3     :     0.009030
 47 C s       :     2.790385  s :     2.790385
      pz      :     0.983928  p :     3.030723
      px      :     1.029913
      py      :     1.016882
      dz2     :     0.110307  d :     0.388652
      dxz     :     0.058475
      dyz     :     0.082678
      dx2y2   :     0.073560
      dxy     :     0.063632
      f0      :     0.005653  f :     0.043230
      f+1     :     0.007864
      f-1     :     0.008966
      f+2     :     0.005765
      f-2     :     0.006766
      f+3     :     0.006184
      f-3     :     0.002033
 48 C s       :     2.788717  s :     2.788717
      pz      :     0.979625  p :     3.028343
      px      :     1.033318
      py      :     1.015401
      dz2     :     0.068509  d :     0.393393
      dxz     :     0.071520
      dyz     :     0.101237
      dx2y2   :     0.082910
      dxy     :     0.069217
      f0      :     0.007900  f :     0.042682
      f+1     :     0.005494
      f-1     :     0.005800
      f+2     :     0.004200
      f-2     :     0.006916
      f+3     :     0.004743
      f-3     :     0.007630
 49 C s       :     2.783524  s :     2.783524
      pz      :     0.997874  p :     3.034716
      px      :     1.020494
      py      :     1.016349
      dz2     :     0.084672  d :     0.406898
      dxz     :     0.090502
      dyz     :     0.091062
      dx2y2   :     0.077163
      dxy     :     0.063498
      f0      :     0.009365  f :     0.046215
      f+1     :     0.006837
      f-1     :     0.007016
      f+2     :     0.004792
      f-2     :     0.006331
      f+3     :     0.005758
      f-3     :     0.006117
 50 H s       :     0.798969  s :     0.798969
      pz      :     0.013315  p :     0.058385
      px      :     0.031971
      py      :     0.013099
 51 H s       :     0.806391  s :     0.806391
      pz      :     0.017397  p :     0.068679
      px      :     0.016649
      py      :     0.034633
 52 H s       :     0.800390  s :     0.800390
      pz      :     0.018383  p :     0.065241
      px      :     0.027399
      py      :     0.019459
 53 H s       :     0.798004  s :     0.798004
      pz      :     0.022081  p :     0.058068
      px      :     0.020087
      py      :     0.015900
 54 H s       :     0.802650  s :     0.802650
      pz      :     0.017210  p :     0.071986
      px      :     0.038684
      py      :     0.016092
 55 H s       :     0.804816  s :     0.804816
      pz      :     0.014103  p :     0.064634
      px      :     0.019615
      py      :     0.030916
 56 H s       :     0.806619  s :     0.806619
      pz      :     0.019569  p :     0.073711
      px      :     0.035491
      py      :     0.018651
 57 H s       :     0.807378  s :     0.807378
      pz      :     0.025648  p :     0.067669
      px      :     0.018238
      py      :     0.023783
 58 H s       :     0.798970  s :     0.798970
      pz      :     0.017706  p :     0.063495
      px      :     0.018966
      py      :     0.026823
 59 H s       :     0.801882  s :     0.801882
      pz      :     0.018400  p :     0.066555
      px      :     0.031999
      py      :     0.016156
 60 C s       :     2.804040  s :     2.804040
      pz      :     1.028659  p :     3.030763
      px      :     1.015844
      py      :     0.986260
      dz2     :     0.049330  d :     0.386711
      dxz     :     0.070467
      dyz     :     0.084358
      dx2y2   :     0.092951
      dxy     :     0.089605
      f0      :     0.004491  f :     0.041776
      f+1     :     0.004083
      f-1     :     0.005284
      f+2     :     0.005299
      f-2     :     0.004326
      f+3     :     0.010098
      f-3     :     0.008195
 61 C s       :     2.804895  s :     2.804895
      pz      :     1.017498  p :     3.020441
      px      :     1.012066
      py      :     0.990877
      dz2     :     0.057437  d :     0.400265
      dxz     :     0.082092
      dyz     :     0.070552
      dx2y2   :     0.096337
      dxy     :     0.093848
      f0      :     0.004063  f :     0.042889
      f+1     :     0.005948
      f-1     :     0.004803
      f+2     :     0.005901
      f-2     :     0.005161
      f+3     :     0.009281
      f-3     :     0.007732
 62 C s       :     2.797763  s :     2.797763
      pz      :     1.050272  p :     3.040823
      px      :     1.005956
      py      :     0.984595
      dz2     :     0.062357  d :     0.383204
      dxz     :     0.062718
      dyz     :     0.077280
      dx2y2   :     0.079428
      dxy     :     0.101420
      f0      :     0.004053  f :     0.041110
      f+1     :     0.004953
      f-1     :     0.004048
      f+2     :     0.004967
      f-2     :     0.006673
      f+3     :     0.008974
      f-3     :     0.007441
 63 C s       :     2.817657  s :     2.817657
      pz      :     1.034562  p :     3.026480
      px      :     1.007492
      py      :     0.984426
      dz2     :     0.066261  d :     0.366325
      dxz     :     0.066796
      dyz     :     0.063356
      dx2y2   :     0.088078
      dxy     :     0.081834
      f0      :     0.004077  f :     0.037536
      f+1     :     0.003369
      f-1     :     0.005751
      f+2     :     0.005655
      f-2     :     0.005312
      f+3     :     0.005936
      f-3     :     0.007437
 64 C s       :     2.797759  s :     2.797759
      pz      :     1.033220  p :     3.031294
      px      :     0.997097
      py      :     1.000978
      dz2     :     0.090276  d :     0.397959
      dxz     :     0.077848
      dyz     :     0.044260
      dx2y2   :     0.100738
      dxy     :     0.084837
      f0      :     0.005756  f :     0.042205
      f+1     :     0.004988
      f-1     :     0.003141
      f+2     :     0.007122
      f-2     :     0.005260
      f+3     :     0.007170
      f-3     :     0.008768
 65 H s       :     0.799096  s :     0.799096
      pz      :     0.029770  p :     0.063556
      px      :     0.017883
      py      :     0.015903
 66 H s       :     0.801544  s :     0.801544
      pz      :     0.028500  p :     0.065995
      px      :     0.017297
      py      :     0.020199
 67 H s       :     0.795627  s :     0.795627
      pz      :     0.022087  p :     0.054583
      px      :     0.020014
      py      :     0.012482
 68 H s       :     0.800039  s :     0.800039
      pz      :     0.031245  p :     0.060711
      px      :     0.013753
      py      :     0.015713
 69 H s       :     0.808887  s :     0.808887
      pz      :     0.036776  p :     0.074220
      px      :     0.016053
      py      :     0.021390
 70 H s       :     0.800336  s :     0.800336
      pz      :     0.019687  p :     0.060141
      px      :     0.016971
      py      :     0.023483
 71 H s       :     0.809132  s :     0.809132
      pz      :     0.032541  p :     0.062119
      px      :     0.015024
      py      :     0.014555
 72 H s       :     0.807097  s :     0.807097
      pz      :     0.021811  p :     0.067093
      px      :     0.030373
      py      :     0.014909
 73 H s       :     0.806944  s :     0.806944
      pz      :     0.016821  p :     0.064594
      px      :     0.014839
      py      :     0.032934
 74 H s       :     0.808897  s :     0.808897
      pz      :     0.036630  p :     0.068957
      px      :     0.017006
      py      :     0.015321
 75 C s       :     2.773571  s :     2.773571
      pz      :     0.999245  p :     3.021379
      px      :     0.999731
      py      :     1.022403
      dz2     :     0.085442  d :     0.412407
      dxz     :     0.090659
      dyz     :     0.075233
      dx2y2   :     0.082315
      dxy     :     0.078758
      f0      :     0.004686  f :     0.046658
      f+1     :     0.010150
      f-1     :     0.005753
      f+2     :     0.006662
      f-2     :     0.006667
      f+3     :     0.007230
      f-3     :     0.005509
 76 C s       :     2.765537  s :     2.765537
      pz      :     1.012350  p :     3.016324
      px      :     0.998091
      py      :     1.005883
      dz2     :     0.103127  d :     0.444364
      dxz     :     0.122337
      dyz     :     0.075361
      dx2y2   :     0.079154
      dxy     :     0.064384
      f0      :     0.010221  f :     0.051502
      f+1     :     0.009557
      f-1     :     0.007200
      f+2     :     0.005339
      f-2     :     0.009295
      f+3     :     0.003552
      f-3     :     0.006338
 77 C s       :     2.766875  s :     2.766875
      pz      :     1.017544  p :     3.028244
      px      :     0.990015
      py      :     1.020685
      dz2     :     0.084505  d :     0.423877
      dxz     :     0.085903
      dyz     :     0.107284
      dx2y2   :     0.069339
      dxy     :     0.076846
      f0      :     0.010077  f :     0.049038
      f+1     :     0.008479
      f-1     :     0.005800
      f+2     :     0.007910
      f-2     :     0.005509
      f+3     :     0.005768
      f-3     :     0.005494
 78 C s       :     2.782221  s :     2.782221
      pz      :     1.007938  p :     3.014218
      px      :     0.993791
      py      :     1.012488
      dz2     :     0.095003  d :     0.426495
      dxz     :     0.109580
      dyz     :     0.048189
      dx2y2   :     0.102044
      dxy     :     0.071677
      f0      :     0.006229  f :     0.046046
      f+1     :     0.007832
      f-1     :     0.006049
      f+2     :     0.006001
      f-2     :     0.007307
      f+3     :     0.006391
      f-3     :     0.006238
 79 C s       :     2.771356  s :     2.771356
      pz      :     1.012383  p :     3.027819
      px      :     0.998295
      py      :     1.017141
      dz2     :     0.089059  d :     0.418279
      dxz     :     0.091010
      dyz     :     0.074046
      dx2y2   :     0.050016
      dxy     :     0.114148
      f0      :     0.008789  f :     0.047418
      f+1     :     0.007681
      f-1     :     0.004291
      f+2     :     0.009120
      f-2     :     0.006302
      f+3     :     0.006007
      f-3     :     0.005229
 80 H s       :     0.801146  s :     0.801146
      pz      :     0.016562  p :     0.067887
      px      :     0.017608
      py      :     0.033716
 81 H s       :     0.803349  s :     0.803349
      pz      :     0.030603  p :     0.065012
      px      :     0.014350
      py      :     0.020059
 82 H s       :     0.801551  s :     0.801551
      pz      :     0.019928  p :     0.065429
      px      :     0.027008
      py      :     0.018493
 83 H s       :     0.795166  s :     0.795166
      pz      :     0.013728  p :     0.060105
      px      :     0.013409
      py      :     0.032968
 84 H s       :     0.802355  s :     0.802355
      pz      :     0.016030  p :     0.064691
      px      :     0.028345
      py      :     0.020316
 85 H s       :     0.798167  s :     0.798167
      pz      :     0.024303  p :     0.070385
      px      :     0.017502
      py      :     0.028580
 86 H s       :     0.802625  s :     0.802625
      pz      :     0.015107  p :     0.064147
      px      :     0.014755
      py      :     0.034284
 87 H s       :     0.792476  s :     0.792476
      pz      :     0.031745  p :     0.064824
      px      :     0.019563
      py      :     0.013517
 88 H s       :     0.796631  s :     0.796631
      pz      :     0.016624  p :     0.063299
      px      :     0.017453
      py      :     0.029222
 89 H s       :     0.806240  s :     0.806240
      pz      :     0.017581  p :     0.070817
      px      :     0.028131
      py      :     0.025105


                      *****************************
                      * 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      6.2451     6.0000    -0.2451     4.0074     3.6845     0.3229
  1 C      6.1651     6.0000    -0.1651     3.9790     3.6741     0.3050
  2 C      6.2321     6.0000    -0.2321     4.0099     3.6919     0.3181
  3 C      6.2472     6.0000    -0.2472     3.9927     3.6766     0.3161
  4 C      6.2117     6.0000    -0.2117     4.0132     3.6959     0.3173
  5 H      0.8766     1.0000     0.1234     0.9747     0.9260     0.0487
  6 H      0.9017     1.0000     0.0983     0.9762     0.9230     0.0531
  7 H      0.8922     1.0000     0.1078     0.9795     0.9298     0.0497
  8 H      0.8945     1.0000     0.1055     0.9807     0.9331     0.0476
  9 H      0.9020     1.0000     0.0980     0.9942     0.9435     0.0506
 10 H      0.8859     1.0000     0.1141     0.9787     0.9285     0.0502
 11 H      0.8850     1.0000     0.1150     0.9740     0.9242     0.0498
 12 H      0.8904     1.0000     0.1096     0.9756     0.9249     0.0507
 13 H      0.8806     1.0000     0.1194     0.9723     0.9213     0.0510
 14 H      0.8909     1.0000     0.1091     0.9790     0.9286     0.0504
 15 C      6.1770     6.0000    -0.1770     3.9869     3.6653     0.3216
 16 C      6.2622     6.0000    -0.2622     4.0185     3.6936     0.3249
 17 C      6.2516     6.0000    -0.2516     3.9796     3.6545     0.3251
 18 C      6.1796     6.0000    -0.1796     3.9747     3.6658     0.3089
 19 C      6.2547     6.0000    -0.2547     4.0102     3.6845     0.3256
 20 H      0.9098     1.0000     0.0902     0.9945     0.9413     0.0532
 21 H      0.8718     1.0000     0.1282     0.9747     0.9247     0.0500
 22 H      0.8783     1.0000     0.1217     0.9714     0.9201     0.0513
 23 H      0.8840     1.0000     0.1160     0.9756     0.9269     0.0488
 24 H      0.8739     1.0000     0.1261     0.9701     0.9167     0.0534
 25 H      0.8897     1.0000     0.1103     0.9777     0.9268     0.0509
 26 H      0.8873     1.0000     0.1127     0.9752     0.9261     0.0491
 27 H      0.8901     1.0000     0.1099     0.9768     0.9289     0.0479
 28 H      0.8953     1.0000     0.1047     0.9789     0.9264     0.0525
 29 H      0.8958     1.0000     0.1042     0.9859     0.9300     0.0559
 30 C      6.2210     6.0000    -0.2210     3.9836     3.6706     0.3130
 31 C      6.1994     6.0000    -0.1994     3.9534     3.6442     0.3092
 32 C      6.2350     6.0000    -0.2350     3.9888     3.6751     0.3137
 33 C      6.2106     6.0000    -0.2106     3.9668     3.6528     0.3141
 34 C      6.2089     6.0000    -0.2089     4.0034     3.6944     0.3090
 35 H      0.8898     1.0000     0.1102     0.9759     0.9243     0.0516
 36 H      0.8928     1.0000     0.1072     0.9762     0.9229     0.0532
 37 H      0.8849     1.0000     0.1151     0.9813     0.9307     0.0506
 38 H      0.8918     1.0000     0.1082     0.9745     0.9227     0.0517
 39 H      0.9041     1.0000     0.0959     0.9842     0.9362     0.0479
 40 H      0.8867     1.0000     0.1133     0.9768     0.9290     0.0478
 41 H      0.8974     1.0000     0.1026     0.9898     0.9393     0.0504
 42 H      0.8876     1.0000     0.1124     0.9764     0.9256     0.0508
 43 H      0.8974     1.0000     0.1026     0.9874     0.9363     0.0512
 44 H      0.8903     1.0000     0.1097     0.9801     0.9317     0.0484
 45 C      6.2480     6.0000    -0.2480     4.0041     3.6820     0.3221
 46 C      6.1883     6.0000    -0.1883     3.9942     3.6805     0.3136
 47 C      6.2180     6.0000    -0.2180     3.9672     3.6475     0.3197
 48 C      6.2690     6.0000    -0.2690     3.9607     3.6333     0.3275
 49 C      6.1909     6.0000    -0.1909     3.9620     3.6440     0.3180
 50 H      0.8961     1.0000     0.1039     0.9725     0.9170     0.0555
 51 H      0.8750     1.0000     0.1250     0.9764     0.9272     0.0492
 52 H      0.8911     1.0000     0.1089     0.9796     0.9289     0.0507
 53 H      0.8869     1.0000     0.1131     0.9769     0.9242     0.0527
 54 H      0.8898     1.0000     0.1102     0.9840     0.9349     0.0491
 55 H      0.8909     1.0000     0.1091     0.9817     0.9306     0.0511
 56 H      0.8910     1.0000     0.1090     0.9796     0.9305     0.0490
 57 H      0.8866     1.0000     0.1134     0.9798     0.9285     0.0514
 58 H      0.8904     1.0000     0.1096     0.9782     0.9266     0.0517
 59 H      0.8873     1.0000     0.1127     0.9827     0.9320     0.0507
 60 C      6.2130     6.0000    -0.2130     3.9904     3.6672     0.3232
 61 C      6.2003     6.0000    -0.2003     4.0150     3.6915     0.3234
 62 C      6.2475     6.0000    -0.2475     3.9908     3.6648     0.3260
 63 C      6.2426     6.0000    -0.2426     3.9798     3.6470     0.3328
 64 C      6.2285     6.0000    -0.2285     3.9678     3.6443     0.3235
 65 H      0.8876     1.0000     0.1124     0.9802     0.9278     0.0524
 66 H      0.8869     1.0000     0.1131     0.9789     0.9280     0.0509
 67 H      0.8923     1.0000     0.1077     0.9779     0.9217     0.0561
 68 H      0.8753     1.0000     0.1247     0.9736     0.9221     0.0515
 69 H      0.8790     1.0000     0.1210     0.9759     0.9272     0.0487
 70 H      0.9017     1.0000     0.0983     0.9840     0.9289     0.0551
 71 H      0.8857     1.0000     0.1143     0.9782     0.9253     0.0529
 72 H      0.8846     1.0000     0.1154     0.9748     0.9235     0.0514
 73 H      0.8813     1.0000     0.1187     0.9766     0.9255     0.0510
 74 H      0.8941     1.0000     0.1059     0.9770     0.9266     0.0503
 75 C      6.2114     6.0000    -0.2114     4.0013     3.6891     0.3122
 76 C      6.2057     6.0000    -0.2057     4.0047     3.6952     0.3095
 77 C      6.1981     6.0000    -0.1981     3.9852     3.6755     0.3096
 78 C      6.2303     6.0000    -0.2303     3.9550     3.6320     0.3230
 79 C      6.2260     6.0000    -0.2260     4.0031     3.6904     0.3127
 80 H      0.8925     1.0000     0.1075     0.9794     0.9294     0.0500
 81 H      0.8887     1.0000     0.1113     0.9783     0.9279     0.0504
 82 H      0.8928     1.0000     0.1072     0.9804     0.9304     0.0501
 83 H      0.8972     1.0000     0.1028     0.9737     0.9207     0.0531
 84 H      0.8822     1.0000     0.1178     0.9801     0.9302     0.0499
 85 H      0.9022     1.0000     0.0978     0.9805     0.9308     0.0497
 86 H      0.9039     1.0000     0.0961     0.9755     0.9228     0.0527
 87 H      0.8932     1.0000     0.1068     0.9673     0.9140     0.0533
 88 H      0.8911     1.0000     0.1089     0.9767     0.9246     0.0521
 89 H      0.8851     1.0000     0.1149     0.9756     0.9271     0.0485

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9280 B(  0-C ,  4-C ) :   0.9124 B(  0-C ,  5-H ) :   0.9377 
B(  0-C ,  6-H ) :   0.9356 B(  1-C ,  2-C ) :   0.9155 B(  1-C ,  7-H ) :   0.9369 
B(  1-C ,  8-H ) :   0.9443 B(  2-C ,  3-C ) :   0.9171 B(  2-C ,  9-H ) :   0.9456 
B(  2-C , 10-H ) :   0.9344 B(  3-C ,  4-C ) :   0.9295 B(  3-C , 11-H ) :   0.9391 
B(  3-C , 12-H ) :   0.9370 B(  4-C , 13-H ) :   0.9356 B(  4-C , 14-H ) :   0.9453 
B( 15-C , 16-C ) :   0.9158 B( 15-C , 19-C ) :   0.9194 B( 15-C , 20-H ) :   0.9345 
B( 15-C , 21-H ) :   0.9377 B( 16-C , 17-C ) :   0.9172 B( 16-C , 22-H ) :   0.9326 
B( 16-C , 23-H ) :   0.9454 B( 17-C , 18-C ) :   0.9116 B( 17-C , 24-H ) :   0.9285 
B( 17-C , 25-H ) :   0.9416 B( 18-C , 19-C ) :   0.9176 B( 18-C , 26-H ) :   0.9443 
B( 18-C , 27-H ) :   0.9473 B( 19-C , 28-H ) :   0.9394 B( 19-C , 29-H ) :   0.9297 
B( 30-C , 31-C ) :   0.9178 B( 30-C , 34-C ) :   0.9182 B( 30-C , 35-H ) :   0.9379 
B( 30-C , 36-H ) :   0.9366 B( 31-C , 32-C ) :   0.9045 B( 31-C , 37-H ) :   0.9429 
B( 31-C , 38-H ) :   0.9352 B( 32-C , 33-C ) :   0.8940 B( 32-C , 39-H ) :   0.9551 
B( 32-C , 40-H ) :   0.9429 B( 33-C , 34-C ) :   0.9175 B( 33-C , 41-H ) :   0.9546 
B( 33-C , 42-H ) :   0.9358 B( 34-C , 43-H ) :   0.9423 B( 34-C , 44-H ) :   0.9415 
B( 45-C , 46-C ) :   0.9213 B( 45-C , 49-C ) :   0.9126 B( 45-C , 50-H ) :   0.9383 
B( 45-C , 51-H ) :   0.9383 B( 46-C , 47-C ) :   0.9316 B( 46-C , 52-H ) :   0.9369 
B( 46-C , 53-H ) :   0.9305 B( 47-C , 48-C ) :   0.8862 B( 47-C , 54-H ) :   0.9453 
B( 47-C , 55-H ) :   0.9302 B( 48-C , 49-C ) :   0.9009 B( 48-C , 56-H ) :   0.9485 
B( 48-C , 57-H ) :   0.9359 B( 49-C , 58-H ) :   0.9323 B( 49-C , 59-H ) :   0.9409 
B( 60-C , 61-C ) :   0.9387 B( 60-C , 64-C ) :   0.9000 B( 60-C , 65-H ) :   0.9349 
B( 60-C , 66-H ) :   0.9324 B( 61-C , 62-C ) :   0.9233 B( 61-C , 67-H ) :   0.9262 
B( 61-C , 68-H ) :   0.9286 B( 62-C , 63-C ) :   0.8982 B( 62-C , 69-H ) :   0.9397 
B( 62-C , 70-H ) :   0.9316 B( 63-C , 64-C ) :   0.9154 B( 63-C , 71-H ) :   0.9313 
B( 63-C , 72-H ) :   0.9370 B( 64-C , 73-H ) :   0.9320 B( 64-C , 74-H ) :   0.9429 
B( 75-C , 76-C ) :   0.9275 B( 75-C , 79-C ) :   0.9261 B( 75-C , 80-H ) :   0.9444 
B( 75-C , 81-H ) :   0.9347 B( 76-C , 77-C ) :   0.9317 B( 76-C , 82-H ) :   0.9372 
B( 76-C , 83-H ) :   0.9400 B( 77-C , 78-C ) :   0.9059 B( 77-C , 84-H ) :   0.9303 
B( 77-C , 85-H ) :   0.9456 B( 78-C , 79-C ) :   0.9107 B( 78-C , 86-H ) :   0.9434 
B( 78-C , 87-H ) :   0.9233 B( 79-C , 88-H ) :   0.9341 B( 79-C , 89-H ) :   0.9457 



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

Total time                : 1774.950 sec
Integral trafo            :   17.152 sec (  1.0%)
FC preparation            :   38.220 sec (  2.2%)
I/O of integrals          :    0.564 sec (  0.0%)
K(i,j) Operators          :  100.265 sec (  5.6%)
T(i,j) pair energies      :    8.222 sec (  0.5%)
V-calculation             :    0.118 sec (  0.0%)
V**(-1/2)                 :    0.803 sec (  0.0%)
Gamma(ia|P)               :   92.288 sec (  5.2%)
Gamma-Trafo               :    6.775 sec (  0.4%)
D(virtual)                :    2.763 sec (  0.2%)
D(internal)               :  245.405 sec ( 13.8%)
W(virtual)                :    5.519 sec (  0.3%)
W(internal)               :  590.147 sec ( 33.2%)
L(virtual)                :   88.081 sec (  5.0%)
L(internal)               :    3.408 sec (  0.2%)
G(D)                      :   21.884 sec (  1.2%)
G(Z)                      :   22.726 sec (  1.3%)
Z-Vector Solution         :   55.727 sec (  3.1%)
3-Index Derivative        :  117.317 sec (  6.6%)
2-Index Derivative        :    1.205 sec (  0.1%)
Separable Gradient (RIJ)  :   23.262 sec (  1.3%)
Separable Gradient (COSX) :  176.149 sec (  9.9%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.277073916 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.03337328  -0.01875133   0.03250457
  1:  -0.01891764  -0.03101623   0.01945882
  2:   0.01167724   0.03414877   0.00519864
  3:   0.02089772  -0.04382610  -0.00871473
  4:  -0.02643941   0.02801763  -0.04171256
  5:   0.00461096   0.01886828   0.00213806
  6:   0.00371810   0.00030290   0.01071036
  7:   0.00023390  -0.00478859  -0.01212027
  8:   0.03909231   0.02139045  -0.00420852
  9:  -0.02153752  -0.01512704   0.00161770
 10:   0.00756321   0.00379169   0.00196192
 11:  -0.00149310  -0.02334880   0.01143414
 12:   0.00284893   0.01687100  -0.00354598
 13:   0.00992585  -0.00219595  -0.01421288
 14:   0.00144128   0.01549921   0.00040292
 15:  -0.01735378  -0.01739246  -0.00055796
 16:   0.01570863   0.02537003  -0.01658824
 17:   0.00345820   0.01588325   0.02220866
 18:  -0.01066883   0.00769805   0.01769270
 19:   0.00509609  -0.01074099  -0.03488274
 20:   0.00849714   0.00784697  -0.00129500
 21:   0.00240557  -0.00255730  -0.00157427
 22:   0.00378557  -0.00759432  -0.00490917
 23:  -0.01473872  -0.01631013   0.00875432
 24:  -0.02066726  -0.01653815  -0.02172951
 25:   0.00564539   0.00037413   0.00715409
 26:   0.01473745   0.02329777  -0.00240760
 27:   0.00973951  -0.02733866  -0.01986693
 28:   0.00069780   0.00809117   0.00485913
 29:  -0.00580869   0.01243401   0.03799442
 30:   0.03225044  -0.02016237   0.02486081
 31:  -0.03973022  -0.02036758  -0.02221313
 32:   0.01851958   0.02583094   0.05058084
 33:  -0.02826157  -0.00270871  -0.00479166
 34:   0.01037993  -0.00217869  -0.01166928
 35:  -0.00113603   0.00074015  -0.01052482
 36:  -0.00402115   0.01901317   0.01113179
 37:  -0.00818859   0.00182282  -0.00119400
 38:   0.00927721  -0.01505947   0.00896300
 39:   0.02287624   0.00917103  -0.05274761
 40:  -0.02856883  -0.00684664   0.00754301
 41:   0.02283710   0.01772154  -0.01966849
 42:   0.00203213  -0.00827847   0.00101115
 43:   0.00660552  -0.00285534  -0.00063123
 44:  -0.01571381   0.00539104   0.02017289
 45:  -0.05974927   0.01635595   0.00074224
 46:  -0.01407423  -0.00382807  -0.01531439
 47:  -0.03182068  -0.00661501   0.04708566
 48:  -0.01689419   0.02091613  -0.03554420
 49:   0.03074996  -0.00473455  -0.00602997
 50:   0.02237878  -0.00297388   0.00202716
 51:   0.00959440  -0.01001685   0.00518530
 52:   0.00209675   0.00606731  -0.00433329
 53:   0.02058214  -0.01085488   0.01398397
 54:   0.01992038   0.01294263  -0.01388560
 55:   0.00817800  -0.00394939  -0.00097382
 56:   0.02459586  -0.01276768   0.01494912
 57:   0.00073960   0.00773690  -0.00029303
 58:  -0.01450733   0.00174250  -0.00135509
 59:  -0.00104325  -0.01049350  -0.00642928
 60:  -0.03538103   0.01013909   0.01671686
 61:   0.04142377   0.00343899  -0.02582222
 62:  -0.04936279   0.02852253   0.05121825
 63:   0.01082053   0.00026536  -0.00360143
 64:  -0.00174884  -0.02549736  -0.02637960
 65:   0.01365815  -0.01222575  -0.01612973
 66:   0.01241098  -0.01391546   0.00130408
 67:  -0.01340541   0.00939977   0.03750277
 68:  -0.00495150   0.00424204  -0.02126034
 69:   0.00772263  -0.00175811  -0.03106252
 70:   0.01485083   0.01964453  -0.00310459
 71:   0.00740267  -0.00495926   0.01646698
 72:  -0.00259880  -0.00669808  -0.00590389
 73:   0.00291310  -0.00821925  -0.00171208
 74:  -0.00432699  -0.00408150   0.01142528
 75:  -0.01480329   0.00756239   0.00282223
 76:   0.01299625  -0.03712454   0.01795753
 77:  -0.02834375   0.02578037  -0.00822061
 78:   0.00934441   0.01824368  -0.02798125
 79:   0.01448035   0.02696785   0.01031105
 80:  -0.00454603  -0.00931311   0.00573314
 81:  -0.00073305   0.00285127  -0.00270005
 82:   0.00602687  -0.00088737  -0.00155525
 83:   0.00601787   0.01551133   0.01244163
 84:  -0.00635249   0.00441016  -0.00204652
 85:   0.00273440  -0.01768246  -0.01734211
 86:   0.00200990  -0.00372725  -0.00095899
 87:   0.00978829  -0.00320149   0.01338861
 88:   0.00310287  -0.01266632   0.01205886
 89:  -0.01215250  -0.01825696  -0.00982962

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.287359
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1571.9 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.277073915817
-------------------------   --------------------


                            ***************************************
                            *     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  = (29.579416, 32.972077 35.878208)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.78504      -0.04792      -0.02949
Nuclear contribution   :      0.81137       0.02410       0.08837
                        -----------------------------------------
Total Dipole Moment    :      0.02633      -0.02382       0.05888
                        -----------------------------------------
Magnitude (a.u.)       :      0.06876
Magnitude (Debye)      :      0.17477



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002919     0.002538     0.001611 
Rotational constants in MHz :    87.515258    76.080665    48.290307 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.065749    -0.020090    -0.000988 
x,y,z [Debye]:    -0.167120    -0.051064    -0.002512 

 

                         *** 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  = (29.579416, 32.972077 35.878208)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.78451      -0.04824      -0.02885
Nuclear contribution   :      0.81137       0.02410       0.08837
                        -----------------------------------------
Total Dipole Moment    :      0.02687      -0.02414       0.05952
                        -----------------------------------------
Magnitude (a.u.)       :      0.06962
Magnitude (Debye)      :      0.17697



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002919     0.002538     0.001611 
Rotational constants in MHz :    87.515258    76.080665    48.290307 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.066599    -0.020264    -0.001216 
x,y,z [Debye]:    -0.169280    -0.051506    -0.003091 

 

                           *** 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  = (29.579416, 32.972077 35.878208)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.76213      -0.04413      -0.02447
Nuclear contribution   :      0.81137       0.02410       0.08837
                        -----------------------------------------
Total Dipole Moment    :      0.04924      -0.02003       0.06389
                        -----------------------------------------
Magnitude (a.u.)       :      0.08312
Magnitude (Debye)      :      0.21126



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002919     0.002538     0.001611 
Rotational constants in MHz :    87.515258    76.080665    48.290307 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.081408    -0.008402    -0.014505 
x,y,z [Debye]:    -0.206923    -0.021357    -0.036868 

 

Timings for individual modules:

Sum of individual times         ...     2017.008 sec (=  33.617 min)
GTO integral calculation        ...        5.352 sec (=   0.089 min)   0.3 %
SCF iterations                  ...      233.279 sec (=   3.888 min)  11.6 %
MP2 module                      ...     1778.378 sec (=  29.640 min)  88.2 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 43 seconds 231 msec
