
                                 *****************
                                 * 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  13.23  18.19  19.3  #1
| 14>   C  13.15  18.19  17.76  #2
| 15>   C  14.26  17.24  17.31  #3
| 16>   C  15.23  16.92  18.43  #4
| 17>   C  14.44  17.26  19.84  #5
| 18>   H  12.31  17.73  19.7  #6
| 19>   H  13.29  19.16  19.72  #7
| 20>   H  13.3  19.15  17.33  #8
| 21>   H  12.16  17.67  17.45  #9
| 22>   H  14.87  17.63  16.43  #10
| 23>   H  13.99  16.28  16.89  #11
| 24>   H  16.21  17.46  18.37  #12
| 25>   H  15.49  15.82  18.45  #13
| 26>   H  15.15  17.87  20.45  #14
| 27>   H  14.23  16.31  20.34  #15
| 28>   C  12.47  19.84  23.54  #16
| 29>   C  13.63  20.33  24.4  #17
| 30>   C  14.91  20  23.65  #18
| 31>   C  14.43  19.89  22.18  #19
| 32>   C  12.97  19.39  22.22  #20
| 33>   H  11.61  20.56  23.53  #21
| 34>   H  12.11  19  24.07  #22
| 35>   H  13.59  19.71  25.29  #23
| 36>   H  13.59  21.38  24.68  #24
| 37>   H  15.42  19.07  24.02  #25
| 38>   H  15.5  20.86  23.84  #26
| 39>   H  15.14  19.28  21.68  #27
| 40>   H  14.48  20.9  21.76  #28
| 41>   H  12.95  18.28  22.14  #29
| 42>   H  12.42  19.77  21.38  #30
| 43>   C  17.46  17.03  24.72  #31
| 44>   C  17.07  16.93  23.22  #32
| 45>   C  15.75  16.14  23.15  #33
| 46>   C  15.16  16.07  24.66  #34
| 47>   C  16.18  16.7  25.57  #35
| 48>   H  17.86  18.03  24.95  #36
| 49>   H  18.31  16.3  24.99  #37
| 50>   H  17.82  16.6  22.53  #38
| 51>   H  16.93  17.95  22.81  #39
| 52>   H  15.94  15.15  22.71  #40
| 53>   H  15.03  16.56  22.52  #41
| 54>   H  14.96  15.03  24.98  #42
| 55>   H  14.2  16.58  24.64  #43
| 56>   H  16.46  15.97  26.32  #44
| 57>   H  15.75  17.58  26.17  #45
| 58>   C  16.27  20.99  18.58  #46
| 59>   C  15.19  21.54  17.65  #47
| 60>   C  15.55  22.93  17.26  #48
| 61>   C  17  23.11  17.74  #49
| 62>   C  17.46  21.97  18.61  #50
| 63>   H  16.57  19.99  18.2  #51
| 64>   H  15.88  20.74  19.58  #52
| 65>   H  14.21  21.56  18.07  #53
| 66>   H  15.14  20.88  16.77  #54
| 67>   H  14.96  23.77  17.63  #55
| 68>   H  15.62  23  16.18  #56
| 69>   H  16.92  24.05  18.24  #57
| 70>   H  17.73  23.27  17.01  #58
| 71>   H  17.78  22.29  19.6  #59
| 72>   H  18.38  21.49  18.19  #60
| 73>   C  10.98  23.97  19.06  #61
| 74>   C  11.08  22.61  19.78  #62
| 75>   C  12.34  22.67  20.65  #63
| 76>   C  12.9  24.1  20.69  #64
| 77>   C  11.99  24.92  19.72  #65
| 78>   H  9.96  24.43  19.15  #66
| 79>   H  11.21  23.98  18.02  #67
| 80>   H  11.09  21.83  18.96  #68
| 81>   H  10.12  22.39  20.28  #69
| 82>   H  13.09  21.95  20.28  #70
| 83>   H  11.96  22.39  21.64  #71
| 84>   H  14.02  24.09  20.44  #72
| 85>   H  12.92  24.52  21.68  #73
| 86>   H  12.52  25.44  18.89  #74
| 87>   H  11.41  25.7  20.19  #75
| 88>   C  10.51  12.68  18.53  #76
| 89>   C  11.9  13.29  18.49  #77
| 90>   C  11.7  14.81  18.5  #78
| 91>   C  10.38  15.06  19.22  #79
| 92>   C  9.65  13.64  19.27  #80
| 93>   H  10.53  11.77  18.97  #81
| 94>   H  10.35  12.54  17.49  #82
| 95>   H  12.42  12.95  17.58  #83
| 96>   H  12.53  12.97  19.28  #84
| 97>   H  11.51  14.94  17.49  #85
| 98>   H  12.62  15.3  18.9  #86
| 99>   H  9.8  15.74  18.56  #87
|100>   H  10.62  15.44  20.19  #88
|101>   H  8.7  13.61  18.83  #89
|102>   H  9.61  13.27  20.35  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     13.230000   18.190000   19.300000
  C     13.150000   18.190000   17.760000
  C     14.260000   17.240000   17.310000
  C     15.230000   16.920000   18.430000
  C     14.440000   17.260000   19.840000
  H     12.310000   17.730000   19.700000
  H     13.290000   19.160000   19.720000
  H     13.300000   19.150000   17.330000
  H     12.160000   17.670000   17.450000
  H     14.870000   17.630000   16.430000
  H     13.990000   16.280000   16.890000
  H     16.210000   17.460000   18.370000
  H     15.490000   15.820000   18.450000
  H     15.150000   17.870000   20.450000
  H     14.230000   16.310000   20.340000
  C     12.470000   19.840000   23.540000
  C     13.630000   20.330000   24.400000
  C     14.910000   20.000000   23.650000
  C     14.430000   19.890000   22.180000
  C     12.970000   19.390000   22.220000
  H     11.610000   20.560000   23.530000
  H     12.110000   19.000000   24.070000
  H     13.590000   19.710000   25.290000
  H     13.590000   21.380000   24.680000
  H     15.420000   19.070000   24.020000
  H     15.500000   20.860000   23.840000
  H     15.140000   19.280000   21.680000
  H     14.480000   20.900000   21.760000
  H     12.950000   18.280000   22.140000
  H     12.420000   19.770000   21.380000
  C     17.460000   17.030000   24.720000
  C     17.070000   16.930000   23.220000
  C     15.750000   16.140000   23.150000
  C     15.160000   16.070000   24.660000
  C     16.180000   16.700000   25.570000
  H     17.860000   18.030000   24.950000
  H     18.310000   16.300000   24.990000
  H     17.820000   16.600000   22.530000
  H     16.930000   17.950000   22.810000
  H     15.940000   15.150000   22.710000
  H     15.030000   16.560000   22.520000
  H     14.960000   15.030000   24.980000
  H     14.200000   16.580000   24.640000
  H     16.460000   15.970000   26.320000
  H     15.750000   17.580000   26.170000
  C     16.270000   20.990000   18.580000
  C     15.190000   21.540000   17.650000
  C     15.550000   22.930000   17.260000
  C     17.000000   23.110000   17.740000
  C     17.460000   21.970000   18.610000
  H     16.570000   19.990000   18.200000
  H     15.880000   20.740000   19.580000
  H     14.210000   21.560000   18.070000
  H     15.140000   20.880000   16.770000
  H     14.960000   23.770000   17.630000
  H     15.620000   23.000000   16.180000
  H     16.920000   24.050000   18.240000
  H     17.730000   23.270000   17.010000
  H     17.780000   22.290000   19.600000
  H     18.380000   21.490000   18.190000
  C     10.980000   23.970000   19.060000
  C     11.080000   22.610000   19.780000
  C     12.340000   22.670000   20.650000
  C     12.900000   24.100000   20.690000
  C     11.990000   24.920000   19.720000
  H      9.960000   24.430000   19.150000
  H     11.210000   23.980000   18.020000
  H     11.090000   21.830000   18.960000
  H     10.120000   22.390000   20.280000
  H     13.090000   21.950000   20.280000
  H     11.960000   22.390000   21.640000
  H     14.020000   24.090000   20.440000
  H     12.920000   24.520000   21.680000
  H     12.520000   25.440000   18.890000
  H     11.410000   25.700000   20.190000
  C     10.510000   12.680000   18.530000
  C     11.900000   13.290000   18.490000
  C     11.700000   14.810000   18.500000
  C     10.380000   15.060000   19.220000
  C      9.650000   13.640000   19.270000
  H     10.530000   11.770000   18.970000
  H     10.350000   12.540000   17.490000
  H     12.420000   12.950000   17.580000
  H     12.530000   12.970000   19.280000
  H     11.510000   14.940000   17.490000
  H     12.620000   15.300000   18.900000
  H      9.800000   15.740000   18.560000
  H     10.620000   15.440000   20.190000
  H      8.700000   13.610000   18.830000
  H      9.610000   13.270000   20.350000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   25.001077   34.374118   36.471714
   1 C     6.0000    0    12.011   24.849899   34.374118   33.561536
   2 C     6.0000    0    12.011   26.947495   32.578879   32.711159
   3 C     6.0000    0    12.011   28.780529   31.974166   34.827653
   4 C     6.0000    0    12.011   27.287645   32.616673   37.492166
   5 H     1.0000    0     1.008   23.262529   33.504844   37.227605
   6 H     1.0000    0     1.008   25.114460   36.207153   37.265399
   7 H     1.0000    0     1.008   25.133358   36.188255   32.748954
   8 H     1.0000    0     1.008   22.979070   33.391461   32.975721
   9 H     1.0000    0     1.008   28.100228   33.315872   31.048200
  10 H     1.0000    0     1.008   26.437269   30.764741   31.917474
  11 H     1.0000    0     1.008   30.632461   32.994618   34.714269
  12 H     1.0000    0     1.008   29.271858   29.895467   34.865447
  13 H     1.0000    0     1.008   28.629351   33.769406   38.644899
  14 H     1.0000    0     1.008   26.890803   30.821433   38.437030
  15 C     6.0000    0    12.011   23.564885   37.492166   44.484153
  16 C     6.0000    0    12.011   25.756967   38.418132   46.109318
  17 C     6.0000    0    12.011   28.175817   37.794523   44.692023
  18 C     6.0000    0    12.011   27.268748   37.586653   41.914126
  19 C     6.0000    0    12.011   24.509748   36.641790   41.989715
  20 H     1.0000    0     1.008   21.939720   38.852769   44.465256
  21 H     1.0000    0     1.008   22.884583   35.904797   45.485708
  22 H     1.0000    0     1.008   25.681378   37.246502   47.791174
  23 H     1.0000    0     1.008   25.681378   40.402345   46.638441
  24 H     1.0000    0     1.008   29.139577   36.037077   45.391222
  25 H     1.0000    0     1.008   29.290755   39.419687   45.051071
  26 H     1.0000    0     1.008   28.610454   36.433920   40.969263
  27 H     1.0000    0     1.008   27.363234   39.495276   41.120441
  28 H     1.0000    0     1.008   24.471953   34.544194   41.838537
  29 H     1.0000    0     1.008   23.470399   37.359886   40.402345
  30 C     6.0000    0    12.011   32.994618   32.182036   46.714030
  31 C     6.0000    0    12.011   32.257625   31.993063   43.879441
  32 C     6.0000    0    12.011   29.763187   30.500180   43.747160
  33 C     6.0000    0    12.011   28.648248   30.367899   46.600646
  34 C     6.0000    0    12.011   30.575769   31.558426   48.320297
  35 H     1.0000    0     1.008   33.750509   34.071762   47.148667
  36 H     1.0000    0     1.008   34.600886   30.802536   47.224256
  37 H     1.0000    0     1.008   33.674920   31.369454   42.575530
  38 H     1.0000    0     1.008   31.993063   33.920584   43.104653
  39 H     1.0000    0     1.008   30.122235   28.629351   42.915681
  40 H     1.0000    0     1.008   28.402584   31.293865   42.556633
  41 H     1.0000    0     1.008   28.270303   28.402584   47.205359
  42 H     1.0000    0     1.008   26.834111   31.331659   46.562852
  43 H     1.0000    0     1.008   31.104892   30.178926   49.737592
  44 H     1.0000    0     1.008   29.763187   33.221385   49.454133
  45 C     6.0000    0    12.011   30.745844   39.665352   35.111112
  46 C     6.0000    0    12.011   28.704940   40.704701   33.353666
  47 C     6.0000    0    12.011   29.385241   43.331420   32.616673
  48 C     6.0000    0    12.011   32.125344   43.671571   33.523742
  49 C     6.0000    0    12.011   32.994618   41.517283   35.167803
  50 H     1.0000    0     1.008   31.312762   37.775625   34.393016
  51 H     1.0000    0     1.008   30.008851   39.192920   37.000838
  52 H     1.0000    0     1.008   26.853008   40.742495   34.147351
  53 H     1.0000    0     1.008   28.610454   39.457482   31.690707
  54 H     1.0000    0     1.008   28.270303   44.918790   33.315872
  55 H     1.0000    0     1.008   29.517522   43.463701   30.575769
  56 H     1.0000    0     1.008   31.974166   45.447914   34.468605
  57 H     1.0000    0     1.008   33.504844   43.973927   32.144242
  58 H     1.0000    0     1.008   33.599331   42.121996   37.038632
  59 H     1.0000    0     1.008   34.733166   40.610215   34.374118
  60 C     6.0000    0    12.011   20.749193   45.296735   36.018180
  61 C     6.0000    0    12.011   20.938166   42.726708   37.378783
  62 C     6.0000    0    12.011   23.319220   42.840091   39.022845
  63 C     6.0000    0    12.011   24.377467   45.542400   39.098434
  64 C     6.0000    0    12.011   22.657816   47.091975   37.265399
  65 H     1.0000    0     1.008   18.821672   46.166009   36.188255
  66 H     1.0000    0     1.008   21.183830   45.315633   34.052865
  67 H     1.0000    0     1.008   20.957063   41.252722   35.829207
  68 H     1.0000    0     1.008   19.124028   42.310968   38.323646
  69 H     1.0000    0     1.008   24.736515   41.479489   38.323646
  70 H     1.0000    0     1.008   22.601125   42.310968   40.893674
  71 H     1.0000    0     1.008   26.493960   45.523503   38.626002
  72 H     1.0000    0     1.008   24.415262   46.336085   40.969263
  73 H     1.0000    0     1.008   23.659371   48.074633   35.696927
  74 H     1.0000    0     1.008   21.561775   48.565962   38.153571
  75 C     6.0000    0    12.011   19.861022   23.961727   35.016625
  76 C     6.0000    0    12.011   22.487741   25.114460   34.941036
  77 C     6.0000    0    12.011   22.109796   27.986844   34.959933
  78 C     6.0000    0    12.011   19.615357   28.459276   36.320536
  79 C     6.0000    0    12.011   18.235857   25.775864   36.415023
  80 H     1.0000    0     1.008   19.898816   22.242077   35.848105
  81 H     1.0000    0     1.008   19.558665   23.697166   33.051310
  82 H     1.0000    0     1.008   23.470399   24.471953   33.221385
  83 H     1.0000    0     1.008   23.678268   24.509748   36.433920
  84 H     1.0000    0     1.008   21.750748   28.232508   33.051310
  85 H     1.0000    0     1.008   23.848344   28.912810   35.715824
  86 H     1.0000    0     1.008   18.519316   29.744289   35.073317
  87 H     1.0000    0     1.008   20.068892   29.177372   38.153571
  88 H     1.0000    0     1.008   16.440617   25.719173   35.583543
  89 H     1.0000    0     1.008   18.160268   25.076666   38.455927

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.542076522096     0.00000000     0.00000000
 C      2   1   0     1.528757665557   104.85019412     0.00000000
 C      3   2   1     1.515816611599   112.23000320   345.96408993
 C      1   2   3     1.618826735633   111.83298361     1.77337315
 H      1   2   3     1.103630372906   108.58468161   246.09495730
 H      1   2   3     1.058725649071   113.52250075   127.75674192
 H      2   1   3     1.062544116731   113.37956069   240.15596271
 H      2   1   3     1.160430954430   108.12199152   111.86060135
 H      3   2   1     1.139561319105   113.78484814   223.64491395
 H      3   2   1     1.082081327812   118.97261856   109.07930301
 H      4   3   2     1.120535586227   114.73125675   256.72719081
 H      4   3   2     1.130486620885   111.44824975   136.80480971
 H      5   1   2     1.117273466972   110.08759617   121.11198177
 H      5   1   2     1.093892133622   120.52403542   251.20554264
 C      7   1   2     3.965753396267   121.83693350   161.96636579
 C     16   7   1     1.524893438900   116.17106015   115.52852705
 C     17  16   7     1.519802618763   107.01338537   341.90809408
 C     18  17  16     1.550290295396   102.85990116    22.98803184
 C     16   7   1     1.481519490253    11.45057732    55.46581633
 H     16   7   1     1.121650569473   105.07100546   240.49859048
 H     16   7   1     1.056456340792   114.66817000   354.87137688
 H     17  16   7     1.085403150908   104.52824951   227.32737324
 H     17  16   7     1.087428158547   115.30955636   106.66299368
 H     18  17  16     1.123343224487   113.55240298   260.26800679
 H     18  17  16     1.060094335425   101.77927182   140.79827205
 H     19  18  17     1.061225706436   106.28348805   203.47066050
 H     19  18  17     1.094988584415   106.50597387    87.80668081
 H     20  16  22     1.113058848399   111.15433342   354.03951930
 H     20  16  22     1.073545527679   114.62830396   115.14253093
 C     25  18  17     2.968703420687   163.44311598   208.95670746
 C     31  25  18     1.553093686807    69.14259768   278.10256636
 C     32  31  25     1.539935063566   106.98860931   279.21997731
 C     33  32  31     1.622682963490   106.94759099    13.42406351
 C     34  33  32     1.505124579561   107.34692289   355.32167835
 H     31  25  18     1.101317392944    71.02668899    40.01389975
 H     31  25  18     1.152518980321   175.77752482    21.20690153
 H     32  31  25     1.071214264281   117.78343009   148.76288575
 H     32  31  25     1.108196733437   109.25558668    38.63548733
 H     33  32  31     1.099909087152   109.38168466   250.30976966
 H     33  32  31     1.044844486036   114.32252339   134.34700586
 H     34  33  32     1.106345334875   112.05124132   234.51859805
 H     34  33  32     1.087244222794   106.48053097   118.26409905
 H     35  34  33     1.083420509313   108.15861002   237.57195460
 H     35  34  33     1.148607853012   112.50780902   122.59493218
 C     12   4   3     3.536749920478   119.51493055    62.73574698
 C     46  12   4     1.527677976538   108.13135923   313.14041222
 C     47  46  12     1.487884404112   108.95684134   204.19052779
 C     48  47  46     1.537953185243   104.81202602    11.03301969
 C     49  48  47     1.506021248190   112.31356610   350.35806699
 H     46  12   4     1.111035552986    23.92588846   219.82854175
 H     46  12   4     1.102088925632    79.71550137    63.69542303
 H     47  46  12     1.066395798941   114.62448961    83.14252267
 H     47  46  12     1.101135777277   107.62712887   324.86465426
 H     48  47  46     1.091146186356   119.96537992   249.21648520
 H     48  47  46     1.084527546907   109.69040913   122.19019292
 H     49  48  47     1.067707825203   100.28551796   228.04467285
 H     49  48  47     1.044700914138   117.29948862   116.10787692
 H     50  49  48     1.088531120364   113.11982656   238.35872254
 H     50  49  48     1.119464157533   111.02964478   123.07924097
 C     53  47  46     4.149831321873   145.09842708   121.57916620
 C     61  53  47     1.542076522096    63.17518656   200.63069576
 C     62  61  53     1.532351134695   106.49167957    65.58282880
 C     63  62  61     1.536261696457   110.54624562     9.80178917
 C     61  53  47     1.535643187723    87.12711145   312.00891111
 H     61  53  47     1.122541758689   164.65556360   123.42321543
 H     61  53  47     1.065176041788    66.70042539    60.54631088
 H     62  61  53     1.131768527571   105.67027141   302.21740512
 H     62  61  53     1.104536101719   109.30861524   193.75918699
 H     63  62  61     1.103539759139   110.05555141   246.05339811
 H     63  62  61     1.096767979110   102.56790293   126.93370624
 H     64  63  62     1.147606204236   109.99690354   230.60659698
 H     64  63  62     1.075592859775   113.21710927   118.81679616
 H     65  61  53     1.113642671596   106.35291260    74.07515665
 H     65  61  53     1.079675877289   106.30199700   184.52682434
 C     11   3   2     5.268775948928   130.55471322   313.97577706
 C     76  11   3     1.518486088181    27.46564282   269.62141035
 C     77  76  11     1.533134045020   106.18197835    39.46734477
 C     78  77  76     1.524237514300   106.18051299    27.65821055
 C     76  11   3     1.486203216253    95.49913658    25.21127752
 H     76  11   3     1.010989614190   137.51212088   253.55918130
 H     76  11   3     1.061508360777    83.37964425   143.90610648
 H     77  76  11     1.101862060332   109.25631404   278.62745889
 H     77  76  11     1.059905656179   113.77717130   162.91180341
 H     78  77  76     1.035905401086    98.16279892   277.94300988
 H     78  77  76     1.116467643956   109.26667619   156.15583663
 H     79  78  77     1.111035552986   105.77532804   229.90359417
 H     79  78  77     1.069065012055   107.00653293   105.63629308
 H     80  76  11     1.047377677822   107.28849226   118.90631656
 H     80  76  11     1.142322196230   106.36701938   237.60175411

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.914102304311     0.00000000     0.00000000
 C      2   1   0     2.888933313036   104.85019412     0.00000000
 C      3   2   1     2.864478265171   112.23000320   345.96408993
 C      1   2   3     3.059139188616   111.83298361     1.77337315
 H      1   2   3     2.085559157869   108.58468161   246.09495730
 H      1   2   3     2.000701527701   113.52250075   127.75674192
 H      2   1   3     2.007917385831   113.37956069   240.15596271
 H      2   1   3     2.192896701198   108.12199152   111.86060135
 H      3   2   1     2.153458805918   113.78484814   223.64491395
 H      3   2   1     2.044837364195   118.97261856   109.07930301
 H      4   3   2     2.117505381281   114.73125675   256.72719081
 H      4   3   2     2.136310111535   111.44824975   136.80480971
 H      5   1   2     2.111340869274   110.08759617   121.11198177
 H      5   1   2     2.067156552596   120.52403542   251.20554264
 C      7   1   2     7.494187833612   121.83693350   161.96636579
 C     16   7   1     2.881630982934   116.17106015   115.52852705
 C     17  16   7     2.872010727079   107.01338537   341.90809408
 C     18  17  16     2.929624086375   102.85990116    22.98803184
 C     16   7   1     2.799666098645    11.45057732    55.46581633
 H     16   7   1     2.119612394262   105.07100546   240.49859048
 H     16   7   1     1.996413156542   114.66817000   354.87137688
 H     17  16   7     2.051114700110   104.52824951   227.32737324
 H     17  16   7     2.054941409967   115.30955636   106.66299368
 H     18  17  16     2.122811048676   113.55240298   260.26800679
 H     18  17  16     2.003287970074   101.77927182   140.79827205
 H     19  18  17     2.005425951441   106.28348805   203.47066050
 H     19  18  17     2.069228544315   106.50597387    87.80668081
 H     20  16  22     2.103376394412   111.15433342   354.03951930
 H     20  16  22     2.028707039610   114.62830396   115.14253093
 C     25  18  17     5.610036437934   163.44311598   208.95670746
 C     31  25  18     2.934921728387    69.14259768   278.10256636
 C     32  31  25     2.910055534162   106.98860931   279.21997731
 C     33  32  31     3.066426403175   106.94759099    13.42406351
 C     34  33  32     2.844273252804   107.34692289   355.32167835
 H     31  25  18     2.081188259187    71.02668899    40.01389975
 H     31  25  18     2.177945236953   175.77752482    21.20690153
 H     32  31  25     2.024301590242   117.78343009   148.76288575
 H     32  31  25     2.094188328702   109.25558668    38.63548733
 H     33  32  31     2.078526946929   109.38168466   250.30976966
 H     33  32  31     1.974469931146   114.32252339   134.34700586
 H     34  33  32     2.090689692455   112.05124132   234.51859805
 H     34  33  32     2.054593821770   106.48053097   118.26409905
 H     35  34  33     2.047368050475   108.15861002   237.57195460
 H     35  34  33     2.170554277463   112.50780902   122.59493218
 C     12   4   3     6.683488753871   119.51493055    62.73574698
 C     46  12   4     2.886892996480   108.13135923   313.14041222
 C     47  46  12     2.811694042704   108.95684134   204.19052779
 C     48  47  46     2.906310326902   104.81202602    11.03301969
 C     49  48  47     2.845967710945   112.31356610   350.35806699
 H     46  12   4     2.099552920194    23.92588846   219.82854175
 H     46  12   4     2.082646244671    79.71550137    63.69542303
 H     47  46  12     2.015196010364   114.62448961    83.14252267
 H     47  46  12     2.080845055317   107.62712887   324.86465426
 H     48  47  46     2.061967464286   119.96537992   249.21648520
 H     48  47  46     2.049460048348   109.69040913   122.19019292
 H     49  48  47     2.017675380679   100.28551796   228.04467285
 H     49  48  47     1.974198619577   117.29948862   116.10787692
 H     50  49  48     2.057025705738   113.11982656   238.35872254
 H     50  49  48     2.115480674477   111.02964478   123.07924097
 C     53  47  46     7.842044700309   145.09842708   121.57916620
 C     61  53  47     2.914102304311    63.17518656   200.63069576
 C     62  61  53     2.895723985576   106.49167957    65.58282880
 C     63  62  61     2.903113876336   110.54624562     9.80178917
 C     61  53  47     2.901945064218    87.12711145   312.00891111
 H     61  53  47     2.121296497812   164.65556360   123.42321543
 H     61  53  47     2.012891003394    66.70042539    60.54631088
 H     62  61  53     2.138732564100   105.67027141   302.21740512
 H     62  61  53     2.087270737277   109.30861524   193.75918699
 H     63  62  61     2.085387922666   110.05555141   246.05339811
 H     63  62  61     2.072591112971   102.56790293   126.93370624
 H     64  63  62     2.168661435594   109.99690354   230.60659698
 H     64  63  62     2.032575936577   113.21710927   118.81679616
 H     65  61  53     2.104479660365   106.35291260    74.07515665
 H     65  61  53     2.040291721478   106.30199700   184.52682434
 C     11   3   2     9.956543604465   130.55471322   313.97577706
 C     76  11   3     2.869522844832    27.46564282   269.62141035
 C     77  76  11     2.897203471679   106.18197835    39.46734477
 C     78  77  76     2.880391465076   106.18051299    27.65821055
 C     76  11   3     2.808517058071    95.49913658    25.21127752
 H     76  11   3     1.910493495058   137.51212088   253.55918130
 H     76  11   3     2.005960090737    83.37964425   143.90610648
 H     77  76  11     2.082217531386   109.25631404   278.62745889
 H     77  76  11     2.002931417972   113.77717130   162.91180341
 H     78  77  76     1.957577508703    98.16279892   277.94300988
 H     78  77  76     2.109818084461   109.26667619   156.15583663
 H     79  78  77     2.099552920194   105.77532804   229.90359417
 H     79  78  77     2.020240092141   107.00653293   105.63629308
 H     80  76  11     1.979256969866   107.28849226   118.90631656
 H     80  76  11     2.158676107574   106.36701938   237.60175411

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.8 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     89547
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    162767
          la=0 lb=0:  31164 shell pairs
          la=1 lb=0:  28125 shell pairs
          la=1 lb=1:   6448 shell pairs
          la=2 lb=0:  10476 shell pairs
          la=2 lb=1:   4675 shell pairs
          la=2 lb=2:    864 shell pairs
          la=3 lb=0:   4765 shell pairs
          la=3 lb=1:   2113 shell pairs
          la=3 lb=2:    738 shell pairs
          la=3 lb=3:    179 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3087.490986940459 Eh

SHARK setup successfully completed in   3.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 125.8 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   3087.4909869405 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                        ... 4.520e-05
Time for diagonalization                   ...    0.265 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.231 sec
Total time needed                          ...    0.507 sec

Time for model grid setup =    0.873 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.0 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46565
Total number of batches                      ...      784
Average number of points per batch           ...       59
Average number of grid points per atom       ...      517
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                  ...    94617
Total number of batches                      ...     1516
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1051
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                  ...   203691
Total number of batches                      ...     3232
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2263
UseSFitting                                  ... on

Time for X-Grid setup             =    4.404 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4059943784   0.000000000000 0.03989348  0.00043380  0.2259725 0.7000
  1  -1170.0431869967  -0.637192618297 0.03241464  0.00034739  0.1635344 0.7000
                               ***Turning on DIIS***
  2  -1170.4193190061  -0.376132009426 0.02402889  0.00023212  0.1209481 0.7000
  3  -1174.8313965276  -4.412077521482 0.06125275  0.00050841  0.0892072 0.0000
  4  -1170.9701918717   3.861204655874 0.00539582  0.00009175  0.0082012 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  -1171.21657351  -0.2463816430  0.000980  0.000980  0.002656  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19002193   0.0265515873  0.000313  0.000447  0.003389  0.000039
  7  -1171.19015301  -0.0001310794  0.000143  0.000299  0.001008  0.000015
  8  -1171.19017333  -0.0000203228  0.000043  0.000041  0.000399  0.000004
  9  -1171.19017465  -0.0000013203  0.000009  0.000009  0.000045  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.578532136 Eh
New exchange energy                            =   -177.578413960 Eh
Exchange energy change after final integration =      0.000118176 Eh
Total energy after final integration           =  -1171.190056474 Eh
Final COS-X integration done in                =    55.658 sec

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

Total Energy       :        -1171.19005647 Eh          -31869.70166 eV

Components:
Nuclear Repulsion  :         3087.49098694 Eh           84014.90099 eV
Electronic Energy  :        -4258.68104341 Eh         -115884.60265 eV
One Electron Energy:        -7727.79139041 Eh         -210283.89436 eV
Two Electron Energy:         3469.11034700 Eh           94399.29171 eV
Max COSX asymmetry :            0.00000588 Eh               0.00016 eV

Virial components:
Potential Energy   :        -2341.95031384 Eh          -63727.70789 eV
Kinetic Energy     :         1170.76025737 Eh           31858.00623 eV
Virial Ratio       :            2.00036711


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

  Last Energy change         ...   -3.8654e-10  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.5535e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.1627e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.3563e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.7653e-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     -11.223937      -305.4188 
   1   2.0000     -11.223261      -305.4004 
   2   2.0000     -11.221854      -305.3622 
   3   2.0000     -11.217292      -305.2380 
   4   2.0000     -11.217211      -305.2358 
   5   2.0000     -11.217009      -305.2303 
   6   2.0000     -11.215704      -305.1948 
   7   2.0000     -11.215522      -305.1899 
   8   2.0000     -11.215194      -305.1809 
   9   2.0000     -11.213719      -305.1408 
  10   2.0000     -11.211791      -305.0883 
  11   2.0000     -11.211597      -305.0831 
  12   2.0000     -11.211145      -305.0708 
  13   2.0000     -11.210930      -305.0649 
  14   2.0000     -11.210804      -305.0615 
  15   2.0000     -11.210341      -305.0489 
  16   2.0000     -11.209280      -305.0200 
  17   2.0000     -11.206790      -304.9523 
  18   2.0000     -11.206674      -304.9491 
  19   2.0000     -11.204466      -304.8890 
  20   2.0000     -11.204118      -304.8795 
  21   2.0000     -11.203418      -304.8605 
  22   2.0000     -11.203323      -304.8579 
  23   2.0000     -11.202120      -304.8252 
  24   2.0000     -11.200181      -304.7724 
  25   2.0000     -11.199303      -304.7485 
  26   2.0000     -11.197811      -304.7079 
  27   2.0000     -11.196614      -304.6754 
  28   2.0000     -11.192201      -304.5553 
  29   2.0000     -11.187397      -304.4245 
  30   2.0000      -1.119477       -30.4625 
  31   2.0000      -1.117968       -30.4215 
  32   2.0000      -1.117611       -30.4117 
  33   2.0000      -1.105773       -30.0896 
  34   2.0000      -1.096219       -29.8296 
  35   2.0000      -1.090021       -29.6610 
  36   2.0000      -0.976117       -26.5615 
  37   2.0000      -0.971439       -26.4342 
  38   2.0000      -0.969089       -26.3703 
  39   2.0000      -0.966357       -26.2959 
  40   2.0000      -0.965029       -26.2598 
  41   2.0000      -0.962188       -26.1825 
  42   2.0000      -0.959486       -26.1089 
  43   2.0000      -0.954341       -25.9689 
  44   2.0000      -0.954300       -25.9678 
  45   2.0000      -0.951339       -25.8872 
  46   2.0000      -0.945561       -25.7300 
  47   2.0000      -0.941507       -25.6197 
  48   2.0000      -0.782790       -21.3008 
  49   2.0000      -0.777992       -21.1702 
  50   2.0000      -0.777966       -21.1695 
  51   2.0000      -0.775260       -21.0959 
  52   2.0000      -0.775028       -21.0896 
  53   2.0000      -0.769423       -20.9371 
  54   2.0000      -0.768472       -20.9112 
  55   2.0000      -0.767628       -20.8882 
  56   2.0000      -0.763560       -20.7775 
  57   2.0000      -0.762449       -20.7473 
  58   2.0000      -0.758903       -20.6508 
  59   2.0000      -0.752597       -20.4792 
  60   2.0000      -0.670156       -18.2359 
  61   2.0000      -0.665454       -18.1079 
  62   2.0000      -0.660237       -17.9660 
  63   2.0000      -0.654617       -17.8130 
  64   2.0000      -0.649154       -17.6644 
  65   2.0000      -0.646114       -17.5817 
  66   2.0000      -0.644144       -17.5280 
  67   2.0000      -0.638780       -17.3821 
  68   2.0000      -0.637649       -17.3513 
  69   2.0000      -0.637055       -17.3351 
  70   2.0000      -0.631142       -17.1742 
  71   2.0000      -0.620817       -16.8933 
  72   2.0000      -0.590568       -16.0702 
  73   2.0000      -0.582519       -15.8511 
  74   2.0000      -0.576818       -15.6960 
  75   2.0000      -0.575810       -15.6686 
  76   2.0000      -0.574533       -15.6338 
  77   2.0000      -0.572415       -15.5762 
  78   2.0000      -0.568277       -15.4636 
  79   2.0000      -0.566580       -15.4174 
  80   2.0000      -0.560803       -15.2602 
  81   2.0000      -0.557277       -15.1643 
  82   2.0000      -0.556322       -15.1383 
  83   2.0000      -0.555247       -15.1090 
  84   2.0000      -0.493932       -13.4406 
  85   2.0000      -0.490384       -13.3440 
  86   2.0000      -0.489688       -13.3251 
  87   2.0000      -0.487207       -13.2576 
  88   2.0000      -0.483721       -13.1627 
  89   2.0000      -0.483081       -13.1453 
  90   2.0000      -0.480279       -13.0690 
  91   2.0000      -0.477942       -13.0055 
  92   2.0000      -0.476581       -12.9684 
  93   2.0000      -0.476529       -12.9670 
  94   2.0000      -0.475315       -12.9340 
  95   2.0000      -0.474108       -12.9011 
  96   2.0000      -0.472895       -12.8681 
  97   2.0000      -0.469309       -12.7706 
  98   2.0000      -0.466361       -12.6903 
  99   2.0000      -0.464497       -12.6396 
 100   2.0000      -0.461521       -12.5586 
 101   2.0000      -0.460663       -12.5353 
 102   2.0000      -0.458775       -12.4839 
 103   2.0000      -0.457064       -12.4374 
 104   2.0000      -0.455962       -12.4074 
 105   2.0000      -0.454690       -12.3727 
 106   2.0000      -0.449786       -12.2393 
 107   2.0000      -0.447446       -12.1756 
 108   2.0000      -0.445208       -12.1147 
 109   2.0000      -0.443720       -12.0742 
 110   2.0000      -0.442900       -12.0519 
 111   2.0000      -0.440056       -11.9745 
 112   2.0000      -0.437974       -11.9179 
 113   2.0000      -0.436923       -11.8893 
 114   2.0000      -0.436117       -11.8674 
 115   2.0000      -0.434632       -11.8269 
 116   2.0000      -0.431872       -11.7518 
 117   2.0000      -0.430293       -11.7089 
 118   2.0000      -0.427006       -11.6194 
 119   2.0000      -0.421526       -11.4703 
 120   0.0000       0.108943         2.9645 
 121   0.0000       0.117686         3.2024 
 122   0.0000       0.126715         3.4481 
 123   0.0000       0.129485         3.5235 
 124   0.0000       0.141306         3.8451 
 125   0.0000       0.144057         3.9200 
 126   0.0000       0.145600         3.9620 
 127   0.0000       0.149481         4.0676 
 128   0.0000       0.152499         4.1497 
 129   0.0000       0.157018         4.2727 
 130   0.0000       0.160051         4.3552 
 131   0.0000       0.163545         4.4503 
 132   0.0000       0.169971         4.6252 
 133   0.0000       0.171857         4.6765 
 134   0.0000       0.176048         4.7905 
 135   0.0000       0.176412         4.8004 
 136   0.0000       0.179709         4.8901 
 137   0.0000       0.186793         5.0829 
 138   0.0000       0.189385         5.1534 
 139   0.0000       0.193187         5.2569 
 140   0.0000       0.195583         5.3221 
 141   0.0000       0.197317         5.3693 
 142   0.0000       0.199115         5.4182 
 143   0.0000       0.200508         5.4561 
 144   0.0000       0.201269         5.4768 
 145   0.0000       0.205515         5.5923 
 146   0.0000       0.205899         5.6028 
 147   0.0000       0.209636         5.7045 
 148   0.0000       0.210820         5.7367 
 149   0.0000       0.214507         5.8370 
 150   0.0000       0.218127         5.9355 
 151   0.0000       0.222691         6.0597 
 152   0.0000       0.228037         6.2052 
 153   0.0000       0.230458         6.2711 
 154   0.0000       0.233500         6.3539 
 155   0.0000       0.237006         6.4493 
 156   0.0000       0.241436         6.5698 
 157   0.0000       0.243460         6.6249 
 158   0.0000       0.247694         6.7401 
 159   0.0000       0.249311         6.7841 
 160   0.0000       0.252207         6.8629 
 161   0.0000       0.253968         6.9108 
 162   0.0000       0.259904         7.0723 
 163   0.0000       0.262814         7.1515 
 164   0.0000       0.265097         7.2137 
 165   0.0000       0.267997         7.2926 
 166   0.0000       0.269649         7.3375 
 167   0.0000       0.273978         7.4553 
 168   0.0000       0.276106         7.5132 
 169   0.0000       0.277814         7.5597 
 170   0.0000       0.280690         7.6380 
 171   0.0000       0.283116         7.7040 
 172   0.0000       0.284596         7.7443 
 173   0.0000       0.286441         7.7945 
 174   0.0000       0.288316         7.8455 
 175   0.0000       0.289891         7.8883 
 176   0.0000       0.292484         7.9589 
 177   0.0000       0.294293         8.0081 
 178   0.0000       0.297471         8.0946 
 179   0.0000       0.299528         8.1506 
 180   0.0000       0.303135         8.2487 
 181   0.0000       0.304782         8.2935 
 182   0.0000       0.307482         8.3670 
 183   0.0000       0.310209         8.4412 
 184   0.0000       0.310848         8.4586 
 185   0.0000       0.314869         8.5680 
 186   0.0000       0.315893         8.5959 
 187   0.0000       0.319523         8.6947 
 188   0.0000       0.321573         8.7504 
 189   0.0000       0.326886         8.8950 
 190   0.0000       0.328107         8.9282 
 191   0.0000       0.334483         9.1017 
 192   0.0000       0.336184         9.1480 
 193   0.0000       0.337421         9.1817 
 194   0.0000       0.342252         9.3132 
 195   0.0000       0.343803         9.3553 
 196   0.0000       0.346458         9.4276 
 197   0.0000       0.348959         9.4957 
 198   0.0000       0.351081         9.5534 
 199   0.0000       0.355787         9.6815 
 200   0.0000       0.356501         9.7009 
 201   0.0000       0.358889         9.7659 
 202   0.0000       0.361558         9.8385 
 203   0.0000       0.363003         9.8778 
 204   0.0000       0.368544        10.0286 
 205   0.0000       0.370850        10.0914 
 206   0.0000       0.374392        10.1877 
 207   0.0000       0.376131        10.2350 
 208   0.0000       0.378519        10.3000 
 209   0.0000       0.384157        10.4534 
 210   0.0000       0.386703        10.5227 
 211   0.0000       0.390828        10.6350 
 212   0.0000       0.395958        10.7746 
 213   0.0000       0.397079        10.8051 
 214   0.0000       0.400045        10.8858 
 215   0.0000       0.404823        11.0158 
 216   0.0000       0.408761        11.1230 
 217   0.0000       0.411409        11.1950 
 218   0.0000       0.417221        11.3532 
 219   0.0000       0.418580        11.3901 
 220   0.0000       0.419151        11.4057 
 221   0.0000       0.426483        11.6052 
 222   0.0000       0.432650        11.7730 
 223   0.0000       0.433524        11.7968 
 224   0.0000       0.439231        11.9521 
 225   0.0000       0.440946        11.9987 
 226   0.0000       0.444138        12.0856 
 227   0.0000       0.445974        12.1356 
 228   0.0000       0.455668        12.3994 
 229   0.0000       0.458246        12.4695 
 230   0.0000       0.460633        12.5345 
 231   0.0000       0.463211        12.6046 
 232   0.0000       0.463957        12.6249 
 233   0.0000       0.471278        12.8241 
 234   0.0000       0.472297        12.8519 
 235   0.0000       0.476655        12.9705 
 236   0.0000       0.478882        13.0311 
 237   0.0000       0.483928        13.1683 
 238   0.0000       0.487568        13.2674 
 239   0.0000       0.493590        13.4313 
 240   0.0000       0.499294        13.5865 
 241   0.0000       0.503038        13.6884 
 242   0.0000       0.509967        13.8769 
 243   0.0000       0.514300        13.9948 
 244   0.0000       0.517249        14.0751 
 245   0.0000       0.521606        14.1936 
 246   0.0000       0.526647        14.3308 
 247   0.0000       0.528533        14.3821 
 248   0.0000       0.529662        14.4128 
 249   0.0000       0.529940        14.4204 
 250   0.0000       0.533068        14.5055 
 251   0.0000       0.536647        14.6029 
 252   0.0000       0.541366        14.7313 
 253   0.0000       0.542422        14.7601 
 254   0.0000       0.543720        14.7954 
 255   0.0000       0.545130        14.8338 
 256   0.0000       0.550349        14.9758 
 257   0.0000       0.551136        14.9972 
 258   0.0000       0.554955        15.1011 
 259   0.0000       0.557668        15.1749 
 260   0.0000       0.560036        15.2394 
 261   0.0000       0.563852        15.3432 
 262   0.0000       0.565860        15.3978 
 263   0.0000       0.569727        15.5031 
 264   0.0000       0.573123        15.5955 
 265   0.0000       0.574225        15.6255 
 266   0.0000       0.574760        15.6400 
 267   0.0000       0.578744        15.7484 
 268   0.0000       0.579462        15.7680 
 269   0.0000       0.583020        15.8648 
 270   0.0000       0.585716        15.9381 
 271   0.0000       0.586792        15.9674 
 272   0.0000       0.589809        16.0495 
 273   0.0000       0.590695        16.0736 
 274   0.0000       0.591872        16.1057 
 275   0.0000       0.595704        16.2099 
 276   0.0000       0.596297        16.2261 
 277   0.0000       0.597833        16.2679 
 278   0.0000       0.599570        16.3151 
 279   0.0000       0.602721        16.4009 
 280   0.0000       0.604400        16.4466 
 281   0.0000       0.604928        16.4609 
 282   0.0000       0.606625        16.5071 
 283   0.0000       0.608897        16.5689 
 284   0.0000       0.611983        16.6529 
 285   0.0000       0.612310        16.6618 
 286   0.0000       0.612983        16.6801 
 287   0.0000       0.616045        16.7634 
 288   0.0000       0.618792        16.8382 
 289   0.0000       0.619696        16.8628 
 290   0.0000       0.622292        16.9334 
 291   0.0000       0.625091        17.0096 
 292   0.0000       0.626906        17.0590 
 293   0.0000       0.627969        17.0879 
 294   0.0000       0.630371        17.1533 
 295   0.0000       0.631183        17.1754 
 296   0.0000       0.635981        17.3059 
 297   0.0000       0.638498        17.3744 
 298   0.0000       0.639190        17.3932 
 299   0.0000       0.644371        17.5342 
 300   0.0000       0.646244        17.5852 
 301   0.0000       0.649255        17.6671 
 302   0.0000       0.652151        17.7459 
 303   0.0000       0.653594        17.7852 
 304   0.0000       0.657261        17.8850 
 305   0.0000       0.657990        17.9048 
 306   0.0000       0.665421        18.1070 
 307   0.0000       0.667922        18.1751 
 308   0.0000       0.670073        18.2336 
 309   0.0000       0.673382        18.3236 
 310   0.0000       0.674329        18.3494 
 311   0.0000       0.676218        18.4008 
 312   0.0000       0.680247        18.5105 
 313   0.0000       0.681504        18.5447 
 314   0.0000       0.683033        18.5863 
 315   0.0000       0.687439        18.7062 
 316   0.0000       0.688702        18.7405 
 317   0.0000       0.691501        18.8167 
 318   0.0000       0.692043        18.8315 
 319   0.0000       0.695284        18.9196 
 320   0.0000       0.695958        18.9380 
 321   0.0000       0.697207        18.9720 
 322   0.0000       0.702440        19.1144 
 323   0.0000       0.704218        19.1627 
 324   0.0000       0.707588        19.2544 
 325   0.0000       0.708531        19.2801 
 326   0.0000       0.710799        19.3418 
 327   0.0000       0.713552        19.4167 
 328   0.0000       0.713780        19.4229 
 329   0.0000       0.718868        19.5614 
 330   0.0000       0.719208        19.5707 
 331   0.0000       0.723626        19.6909 
 332   0.0000       0.726895        19.7798 
 333   0.0000       0.727201        19.7881 
 334   0.0000       0.731052        19.8929 
 335   0.0000       0.733272        19.9534 
 336   0.0000       0.734370        19.9832 
 337   0.0000       0.738400        20.0929 
 338   0.0000       0.740842        20.1593 
 339   0.0000       0.741932        20.1890 
 340   0.0000       0.752630        20.4801 
 341   0.0000       0.754690        20.5362 
 342   0.0000       0.756483        20.5849 
 343   0.0000       0.758684        20.6448 
 344   0.0000       0.765375        20.8269 
 345   0.0000       0.766189        20.8491 
 346   0.0000       0.772040        21.0083 
 347   0.0000       0.775412        21.1000 
 348   0.0000       0.776162        21.1204 
 349   0.0000       0.779692        21.2165 
 350   0.0000       0.784258        21.3407 
 351   0.0000       0.788378        21.4529 
 352   0.0000       0.794286        21.6136 
 353   0.0000       0.798768        21.7356 
 354   0.0000       0.804684        21.8966 
 355   0.0000       0.810169        22.0458 
 356   0.0000       0.814720        22.1697 
 357   0.0000       0.817583        22.2476 
 358   0.0000       0.826569        22.4921 
 359   0.0000       0.832401        22.6508 
 360   0.0000       0.836625        22.7657 
 361   0.0000       0.843142        22.9431 
 362   0.0000       0.848807        23.0972 
 363   0.0000       0.852372        23.1942 
 364   0.0000       0.858526        23.3617 
 365   0.0000       0.864027        23.5114 
 366   0.0000       0.865135        23.5415 
 367   0.0000       0.868576        23.6352 
 368   0.0000       0.871914        23.7260 
 369   0.0000       0.877233        23.8707 
 370   0.0000       0.883713        24.0470 
 371   0.0000       0.888861        24.1871 
 372   0.0000       0.891462        24.2579 
 373   0.0000       0.896946        24.4072 
 374   0.0000       0.900997        24.5174 
 375   0.0000       0.905488        24.6396 
 376   0.0000       0.908747        24.7283 
 377   0.0000       0.912526        24.8311 
 378   0.0000       0.925435        25.1824 
 379   0.0000       0.931003        25.3339 
 380   0.0000       0.936729        25.4897 
 381   0.0000       0.941336        25.6150 
 382   0.0000       0.950794        25.8724 
 383   0.0000       0.956644        26.0316 
 384   0.0000       0.965618        26.2758 
 385   0.0000       0.970162        26.3995 
 386   0.0000       0.973050        26.4780 
 387   0.0000       0.977659        26.6035 
 388   0.0000       0.982243        26.7282 
 389   0.0000       0.983333        26.7578 
 390   0.0000       0.991716        26.9860 
 391   0.0000       0.994881        27.0721 
 392   0.0000       0.998797        27.1787 
 393   0.0000       1.019056        27.7299 
 394   0.0000       1.034918        28.1615 
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 937   0.0000       3.505602        95.3923 
 938   0.0000       3.508039        95.4586 
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 940   0.0000       3.515842        95.6709 
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 1028   0.0000       3.865165       105.1765 
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 1047   0.0000       3.969219       108.0079 
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 1049   0.0000       3.984384       108.4206 
 1050   0.0000       4.001599       108.8890 
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 1055   0.0000       4.032846       109.7393 
 1056   0.0000       4.034348       109.7802 
 1057   0.0000       4.039130       109.9103 
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 1061   0.0000       4.058046       110.4250 
 1062   0.0000       4.059163       110.4554 
 1063   0.0000       4.062903       110.5572 
 1064   0.0000       4.072631       110.8219 
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 1066   0.0000       4.082234       111.0832 
 1067   0.0000       4.094954       111.4294 
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 1069   0.0000       4.111623       111.8829 
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 1073   0.0000       4.134554       112.5069 
 1074   0.0000       4.138067       112.6025 
 1075   0.0000       4.144470       112.7768 
 1076   0.0000       4.150262       112.9344 
 1077   0.0000       4.154389       113.0467 
 1078   0.0000       4.161811       113.2486 
 1079   0.0000       4.166499       113.3762 
 1080   0.0000       4.173645       113.5707 
 1081   0.0000       4.175844       113.6305 
 1082   0.0000       4.191670       114.0611 
 1083   0.0000       4.193928       114.1226 
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 1086   0.0000       4.210493       114.5733 
 1087   0.0000       4.211469       114.5999 
 1088   0.0000       4.218003       114.7777 
 1089   0.0000       4.220814       114.8542 
 1090   0.0000       4.225214       114.9739 
 1091   0.0000       4.227795       115.0441 
 1092   0.0000       4.229094       115.0795 
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 1095   0.0000       4.243814       115.4800 
 1096   0.0000       4.248907       115.6186 
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 1098   0.0000       4.258850       115.8892 
 1099   0.0000       4.263036       116.0031 
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 1120   0.0000       4.367700       118.8512 
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 1122   0.0000       4.376974       119.1035 
 1123   0.0000       4.378394       119.1422 
 1124   0.0000       4.386434       119.3609 
 1125   0.0000       4.387195       119.3816 
 1126   0.0000       4.392438       119.5243 
 1127   0.0000       4.395702       119.6131 
 1128   0.0000       4.396346       119.6306 
 1129   0.0000       4.406023       119.8940 
 1130   0.0000       4.414863       120.1345 
 1131   0.0000       4.417914       120.2175 
 1132   0.0000       4.427437       120.4767 
 1133   0.0000       4.443867       120.9238 
 1134   0.0000       4.448360       121.0460 
 1135   0.0000       4.454691       121.2183 
 1136   0.0000       4.457925       121.3063 
 1137   0.0000       4.464183       121.4766 
 1138   0.0000       4.466424       121.5376 
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 1140   0.0000       4.476033       121.7991 
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 1148   0.0000       4.539416       123.5238 
 1149   0.0000       4.542148       123.5981 
 1150   0.0000       4.547869       123.7538 
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 1158   0.0000       4.602771       125.2478 
 1159   0.0000       4.607724       125.3825 
 1160   0.0000       4.612393       125.5096 
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 1167   0.0000       4.645110       126.3999 
 1168   0.0000       4.649468       126.5185 
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 1177   0.0000       4.706224       128.0629 
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 1179   0.0000       4.721539       128.4796 
 1180   0.0000       4.725366       128.5837 
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 1185   0.0000       4.768716       129.7634 
 1186   0.0000       4.790357       130.3522 
 1187   0.0000       4.800203       130.6202 
 1188   0.0000       4.810708       130.9060 
 1189   0.0000       4.811874       130.9377 
 1190   0.0000       4.815065       131.0246 
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 1193   0.0000       4.832949       131.5112 
 1194   0.0000       4.853896       132.0812 
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 1196   0.0000       4.861190       132.2797 
 1197   0.0000       4.878439       132.7491 
 1198   0.0000       4.889388       133.0470 
 1199   0.0000       4.892968       133.1444 
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 1202   0.0000       4.914732       133.7366 
 1203   0.0000       4.927398       134.0813 
 1204   0.0000       4.940873       134.4480 
 1205   0.0000       4.957447       134.8990 
 1206   0.0000       4.967251       135.1658 
 1207   0.0000       4.982142       135.5710 
 1208   0.0000       5.032250       136.9345 
 1209   0.0000       5.033189       136.9600 
 1210   0.0000       5.052757       137.4925 
 1211   0.0000       5.056284       137.5885 
 1212   0.0000       5.061256       137.7238 
 1213   0.0000       5.082600       138.3046 
 1214   0.0000       5.085779       138.3911 
 1215   0.0000       5.119086       139.2974 
 1216   0.0000       5.130704       139.6135 
 1217   0.0000       5.136482       139.7708 
 1218   0.0000       5.153409       140.2314 
 1219   0.0000       5.156530       140.3163 
 1220   0.0000       5.162678       140.4836 
 1221   0.0000       5.164494       140.5330 
 1222   0.0000       5.175216       140.8248 
 1223   0.0000       5.190007       141.2273 
 1224   0.0000       5.193303       141.3170 
 1225   0.0000       5.202828       141.5762 
 1226   0.0000       5.213790       141.8744 
 1227   0.0000       5.222761       142.1186 
 1228   0.0000       5.233470       142.4100 
 1229   0.0000       5.237660       142.5240 
 1230   0.0000       5.240458       142.6001 
 1231   0.0000       5.252178       142.9190 
 1232   0.0000       5.258173       143.0822 
 1233   0.0000       5.265370       143.2780 
 1234   0.0000       5.270846       143.4270 
 1235   0.0000       5.279844       143.6718 
 1236   0.0000       5.299972       144.2196 
 1237   0.0000       5.300376       144.2306 
 1238   0.0000       5.303607       144.3185 
 1239   0.0000       5.322237       144.8254 
 1240   0.0000       5.326956       144.9538 
 1241   0.0000       5.333346       145.1277 
 1242   0.0000       5.342768       145.3841 
 1243   0.0000       5.353968       145.6889 
 1244   0.0000       5.356906       145.7688 
 1245   0.0000       5.363023       145.9353 
 1246   0.0000       5.367959       146.0696 
 1247   0.0000       5.376647       146.3060 
 1248   0.0000       5.384197       146.5115 
 1249   0.0000       5.401781       146.9899 
 1250   0.0000       5.403767       147.0440 
 1251   0.0000       5.426499       147.6625 
 1252   0.0000       5.427719       147.6958 
 1253   0.0000       5.432077       147.8143 
 1254   0.0000       5.443688       148.1303 
 1255   0.0000       5.451581       148.3451 
 1256   0.0000       5.452557       148.3716 
 1257   0.0000       5.472488       148.9140 
 1258   0.0000       5.482561       149.1881 
 1259   0.0000       5.536058       150.6438 
 1260   0.0000      23.282068       633.5373 
 1261   0.0000      23.326311       634.7412 
 1262   0.0000      23.383899       636.3083 
 1263   0.0000      23.394556       636.5982 
 1264   0.0000      23.407671       636.9551 
 1265   0.0000      23.440785       637.8562 
 1266   0.0000      23.527144       640.2061 
 1267   0.0000      23.555326       640.9730 
 1268   0.0000      23.558371       641.0559 
 1269   0.0000      23.592381       641.9813 
 1270   0.0000      23.602989       642.2700 
 1271   0.0000      23.611245       642.4946 
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 1273   0.0000      23.624862       642.8652 
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 1275   0.0000      23.649906       643.5467 
 1276   0.0000      23.657063       643.7414 
 1277   0.0000      23.672270       644.1552 
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 1279   0.0000      23.693320       644.7280 
 1280   0.0000      23.708935       645.1529 
 1281   0.0000      23.713548       645.2785 
 1282   0.0000      23.722563       645.5237 
 1283   0.0000      23.724354       645.5725 
 1284   0.0000      23.742938       646.0782 
 1285   0.0000      23.772874       646.8928 
 1286   0.0000      23.802277       647.6929 
 1287   0.0000      23.818236       648.1271 
 1288   0.0000      23.835803       648.6052 
 1289   0.0000      23.867725       649.4738 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.184651
   1 C :   -0.102389
   2 C :   -0.196243
   3 C :   -0.192915
   4 C :   -0.219097
   5 H :    0.090795
   6 H :    0.083868
   7 H :    0.101730
   8 H :    0.090055
   9 H :    0.078999
  10 H :    0.097549
  11 H :    0.092645
  12 H :    0.085102
  13 H :    0.076300
  14 H :    0.112557
  15 C :   -0.131886
  16 C :   -0.190083
  17 C :   -0.077296
  18 C :   -0.169250
  19 C :   -0.203755
  20 H :    0.088911
  21 H :    0.077262
  22 H :    0.070753
  23 H :    0.087362
  24 H :    0.034790
  25 H :    0.076902
  26 H :    0.063869
  27 H :    0.083770
  28 H :    0.087672
  29 H :    0.096700
  30 C :   -0.179196
  31 C :   -0.174864
  32 C :   -0.162317
  33 C :   -0.178604
  34 C :   -0.164456
  35 H :    0.091095
  36 H :    0.091167
  37 H :    0.099716
  38 H :    0.075750
  39 H :    0.085342
  40 H :    0.064586
  41 H :    0.091312
  42 H :    0.081157
  43 H :    0.089153
  44 H :    0.095202
  45 C :   -0.142033
  46 C :   -0.191771
  47 C :   -0.119721
  48 C :   -0.169910
  49 C :   -0.163802
  50 H :    0.071169
  51 H :    0.059446
  52 H :    0.077395
  53 H :    0.086124
  54 H :    0.089487
  55 H :    0.073397
  56 H :    0.071619
  57 H :    0.084372
  58 H :    0.089924
  59 H :    0.080646
  60 C :   -0.147299
  61 C :   -0.225930
  62 C :   -0.100594
  63 C :   -0.199567
  64 C :   -0.165332
  65 H :    0.076278
  66 H :    0.082609
  67 H :    0.086085
  68 H :    0.097272
  69 H :    0.072287
  70 H :    0.071543
  71 H :    0.086978
  72 H :    0.097143
  73 H :    0.081181
  74 H :    0.085577
  75 C :   -0.144894
  76 C :   -0.181613
  77 C :   -0.106236
  78 C :   -0.190426
  79 C :   -0.132176
  80 H :    0.078317
  81 H :    0.069175
  82 H :    0.071792
  83 H :    0.070813
  84 H :    0.054936
  85 H :    0.062283
  86 H :    0.085740
  87 H :    0.087032
  88 H :    0.086414
  89 H :    0.079202
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.236360
   1 C :   -0.235469
   2 C :   -0.273445
   3 C :   -0.242733
   4 C :   -0.222614
   5 H :    0.124585
   6 H :    0.112371
   7 H :    0.116215
   8 H :    0.138440
   9 H :    0.125069
  10 H :    0.121224
  11 H :    0.113633
  12 H :    0.119683
  13 H :    0.117280
  14 H :    0.109407
  15 C :   -0.253849
  16 C :   -0.242352
  17 C :   -0.237086
  18 C :   -0.237627
  19 C :   -0.250281
  20 H :    0.123738
  21 H :    0.123328
  22 H :    0.123519
  23 H :    0.118215
  24 H :    0.129797
  25 H :    0.119911
  26 H :    0.108020
  27 H :    0.123522
  28 H :    0.129927
  29 H :    0.120502
  30 C :   -0.234400
  31 C :   -0.252998
  32 C :   -0.223359
  33 C :   -0.234213
  34 C :   -0.256363
  35 H :    0.120470
  36 H :    0.125915
  37 H :    0.114437
  38 H :    0.121911
  39 H :    0.118281
  40 H :    0.105682
  41 H :    0.121352
  42 H :    0.116643
  43 H :    0.121708
  44 H :    0.126072
  45 C :   -0.239020
  46 C :   -0.255797
  47 C :   -0.240356
  48 C :   -0.245377
  49 C :   -0.238015
  50 H :    0.125622
  51 H :    0.122541
  52 H :    0.118314
  53 H :    0.128904
  54 H :    0.121383
  55 H :    0.127420
  56 H :    0.122499
  57 H :    0.113345
  58 H :    0.119841
  59 H :    0.125570
  60 C :   -0.247399
  61 C :   -0.248119
  62 C :   -0.248287
  63 C :   -0.235285
  64 C :   -0.241023
  65 H :    0.123158
  66 H :    0.114346
  67 H :    0.126985
  68 H :    0.122003
  69 H :    0.123439
  70 H :    0.131926
  71 H :    0.125812
  72 H :    0.116721
  73 H :    0.121857
  74 H :    0.117926
  75 C :   -0.255870
  76 C :   -0.246046
  77 C :   -0.249374
  78 C :   -0.223901
  79 C :   -0.224021
  80 H :    0.109401
  81 H :    0.125446
  82 H :    0.119347
  83 H :    0.108652
  84 H :    0.123014
  85 H :    0.133586
  86 H :    0.127106
  87 H :    0.117263
  88 H :    0.113621
  89 H :    0.133134

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.782288  s :     2.782288
      pz      :     1.013710  p :     3.041170
      px      :     1.003724
      py      :     1.023736
      dz2     :     0.088756  d :     0.376270
      dxz     :     0.090770
      dyz     :     0.083370
      dx2y2   :     0.064073
      dxy     :     0.049302
      f0      :     0.006247  f :     0.036632
      f+1     :     0.007466
      f-1     :     0.006418
      f+2     :     0.004915
      f-2     :     0.004664
      f+3     :     0.002231
      f-3     :     0.004691
  1 C s       :     2.777285  s :     2.777285
      pz      :     1.006960  p :     3.029896
      px      :     1.003012
      py      :     1.019923
      dz2     :     0.092965  d :     0.387475
      dxz     :     0.078339
      dyz     :     0.083662
      dx2y2   :     0.077021
      dxy     :     0.055489
      f0      :     0.006732  f :     0.040813
      f+1     :     0.008918
      f-1     :     0.006762
      f+2     :     0.004400
      f-2     :     0.004687
      f+3     :     0.003645
      f-3     :     0.005669
  2 C s       :     2.771684  s :     2.771684
      pz      :     0.994765  p :     3.033891
      px      :     1.019051
      py      :     1.020075
      dz2     :     0.077303  d :     0.425755
      dxz     :     0.109245
      dyz     :     0.080168
      dx2y2   :     0.082551
      dxy     :     0.076489
      f0      :     0.006375  f :     0.042115
      f+1     :     0.008078
      f-1     :     0.004280
      f+2     :     0.005513
      f-2     :     0.006976
      f+3     :     0.006824
      f-3     :     0.004068
  3 C s       :     2.804179  s :     2.804179
      pz      :     0.996509  p :     3.023044
      px      :     1.010490
      py      :     1.016045
      dz2     :     0.107001  d :     0.379342
      dxz     :     0.086297
      dyz     :     0.052228
      dx2y2   :     0.066108
      dxy     :     0.067708
      f0      :     0.005183  f :     0.036168
      f+1     :     0.006774
      f-1     :     0.006893
      f+2     :     0.005429
      f-2     :     0.006111
      f+3     :     0.001426
      f-3     :     0.004352
  4 C s       :     2.820320  s :     2.820320
      pz      :     1.007864  p :     3.045496
      px      :     1.010180
      py      :     1.027451
      dz2     :     0.047752  d :     0.326004
      dxz     :     0.080710
      dyz     :     0.076645
      dx2y2   :     0.057870
      dxy     :     0.063026
      f0      :     0.006624  f :     0.030794
      f+1     :     0.005241
      f-1     :     0.002722
      f+2     :     0.003713
      f-2     :     0.004981
      f+3     :     0.004659
      f-3     :     0.002853
  5 H s       :     0.817919  s :     0.817919
      pz      :     0.014336  p :     0.057496
      px      :     0.026856
      py      :     0.016304
  6 H s       :     0.820824  s :     0.820824
      pz      :     0.017997  p :     0.066805
      px      :     0.015007
      py      :     0.033801
  7 H s       :     0.819910  s :     0.819910
      pz      :     0.017134  p :     0.063875
      px      :     0.014276
      py      :     0.032465
  8 H s       :     0.813219  s :     0.813219
      pz      :     0.010287  p :     0.048341
      px      :     0.024068
      py      :     0.013987
  9 H s       :     0.823728  s :     0.823728
      pz      :     0.021656  p :     0.051204
      px      :     0.016486
      py      :     0.013061
 10 H s       :     0.817381  s :     0.817381
      pz      :     0.016956  p :     0.061394
      px      :     0.013855
      py      :     0.030584
 11 H s       :     0.830899  s :     0.830899
      pz      :     0.010871  p :     0.055468
      px      :     0.027950
      py      :     0.016647
 12 H s       :     0.826897  s :     0.826897
      pz      :     0.010967  p :     0.053420
      px      :     0.011239
      py      :     0.031214
 13 H s       :     0.823714  s :     0.823714
      pz      :     0.018311  p :     0.059007
      px      :     0.021519
      py      :     0.019176
 14 H s       :     0.829073  s :     0.829073
      pz      :     0.017657  p :     0.061520
      px      :     0.012683
      py      :     0.031179
 15 C s       :     2.753829  s :     2.753829
      pz      :     1.016134  p :     3.022821
      px      :     0.990229
      py      :     1.016459
      dz2     :     0.103893  d :     0.431042
      dxz     :     0.100331
      dyz     :     0.084990
      dx2y2   :     0.047179
      dxy     :     0.094649
      f0      :     0.008420  f :     0.046157
      f+1     :     0.010121
      f-1     :     0.004324
      f+2     :     0.010169
      f-2     :     0.005153
      f+3     :     0.004390
      f-3     :     0.003580
 16 C s       :     2.763204  s :     2.763204
      pz      :     0.999713  p :     3.016116
      px      :     1.007284
      py      :     1.009119
      dz2     :     0.086465  d :     0.418651
      dxz     :     0.089095
      dyz     :     0.067471
      dx2y2   :     0.106104
      dxy     :     0.069516
      f0      :     0.003987  f :     0.044381
      f+1     :     0.010135
      f-1     :     0.005201
      f+2     :     0.005680
      f-2     :     0.006749
      f+3     :     0.004286
      f-3     :     0.008342
 17 C s       :     2.768609  s :     2.768609
      pz      :     1.002325  p :     3.025186
      px      :     1.012355
      py      :     1.010506
      dz2     :     0.100499  d :     0.400864
      dxz     :     0.091846
      dyz     :     0.068153
      dx2y2   :     0.040146
      dxy     :     0.100220
      f0      :     0.005537  f :     0.042427
      f+1     :     0.010636
      f-1     :     0.006114
      f+2     :     0.006156
      f-2     :     0.005347
      f+3     :     0.006272
      f-3     :     0.002365
 18 C s       :     2.767573  s :     2.767573
      pz      :     1.009743  p :     3.029637
      px      :     1.001667
      py      :     1.018227
      dz2     :     0.074011  d :     0.400162
      dxz     :     0.107496
      dyz     :     0.072339
      dx2y2   :     0.079573
      dxy     :     0.066742
      f0      :     0.009534  f :     0.040255
      f+1     :     0.006766
      f-1     :     0.003959
      f+2     :     0.005327
      f-2     :     0.004974
      f+3     :     0.004798
      f-3     :     0.004897
 19 C s       :     2.757615  s :     2.757615
      pz      :     1.023643  p :     3.031346
      px      :     1.000996
      py      :     1.006708
      dz2     :     0.098759  d :     0.416936
      dxz     :     0.108712
      dyz     :     0.057427
      dx2y2   :     0.099679
      dxy     :     0.052358
      f0      :     0.007464  f :     0.044384
      f+1     :     0.007356
      f-1     :     0.007688
      f+2     :     0.004549
      f-2     :     0.006719
      f+3     :     0.004104
      f-3     :     0.006504
 20 H s       :     0.823201  s :     0.823201
      pz      :     0.010220  p :     0.053062
      px      :     0.022886
      py      :     0.019956
 21 H s       :     0.812982  s :     0.812982
      pz      :     0.019558  p :     0.063690
      px      :     0.016834
      py      :     0.027298
 22 H s       :     0.817520  s :     0.817520
      pz      :     0.025689  p :     0.058962
      px      :     0.013508
      py      :     0.019764
 23 H s       :     0.823265  s :     0.823265
      pz      :     0.013940  p :     0.058520
      px      :     0.012045
      py      :     0.032535
 24 H s       :     0.815574  s :     0.815574
      pz      :     0.013050  p :     0.054628
      px      :     0.015220
      py      :     0.026359
 25 H s       :     0.815617  s :     0.815617
      pz      :     0.015323  p :     0.064472
      px      :     0.020527
      py      :     0.028622
 26 H s       :     0.826338  s :     0.826338
      pz      :     0.019640  p :     0.065642
      px      :     0.023826
      py      :     0.022176
 27 H s       :     0.817795  s :     0.817795
      pz      :     0.015827  p :     0.058684
      px      :     0.011974
      py      :     0.030884
 28 H s       :     0.815609  s :     0.815609
      pz      :     0.010886  p :     0.054464
      px      :     0.011378
      py      :     0.032200
 29 H s       :     0.817398  s :     0.817398
      pz      :     0.026990  p :     0.062100
      px      :     0.018794
      py      :     0.016315
 30 C s       :     2.795976  s :     2.795976
      pz      :     1.000718  p :     3.019987
      px      :     0.997163
      py      :     1.022106
      dz2     :     0.100680  d :     0.381699
      dxz     :     0.091797
      dyz     :     0.061308
      dx2y2   :     0.042869
      dxy     :     0.085046
      f0      :     0.005154  f :     0.036739
      f+1     :     0.008387
      f-1     :     0.007041
      f+2     :     0.004771
      f-2     :     0.004996
      f+3     :     0.003286
      f-3     :     0.003104
 31 C s       :     2.774150  s :     2.774150
      pz      :     0.999463  p :     3.042523
      px      :     1.018328
      py      :     1.024732
      dz2     :     0.080150  d :     0.397113
      dxz     :     0.105782
      dyz     :     0.074274
      dx2y2   :     0.082662
      dxy     :     0.054245
      f0      :     0.008680  f :     0.039211
      f+1     :     0.005841
      f-1     :     0.005129
      f+2     :     0.005117
      f-2     :     0.004977
      f+3     :     0.005092
      f-3     :     0.004375
 32 C s       :     2.781859  s :     2.781859
      pz      :     0.987514  p :     3.036748
      px      :     1.015980
      py      :     1.033254
      dz2     :     0.064747  d :     0.368670
      dxz     :     0.100520
      dyz     :     0.066054
      dx2y2   :     0.079577
      dxy     :     0.057773
      f0      :     0.007444  f :     0.036082
      f+1     :     0.004828
      f-1     :     0.003621
      f+2     :     0.004616
      f-2     :     0.005699
      f+3     :     0.005672
      f-3     :     0.004202
 33 C s       :     2.785110  s :     2.785110
      pz      :     0.989376  p :     3.029460
      px      :     1.012398
      py      :     1.027686
      dz2     :     0.105359  d :     0.381424
      dxz     :     0.076520
      dyz     :     0.063321
      dx2y2   :     0.073812
      dxy     :     0.062413
      f0      :     0.005291  f :     0.038219
      f+1     :     0.009022
      f-1     :     0.005524
      f+2     :     0.006329
      f-2     :     0.004832
      f+3     :     0.002013
      f-3     :     0.005210
 34 C s       :     2.782086  s :     2.782086
      pz      :     1.002902  p :     3.033778
      px      :     1.010992
      py      :     1.019885
      dz2     :     0.058552  d :     0.399999
      dxz     :     0.095623
      dyz     :     0.100637
      dx2y2   :     0.070618
      dxy     :     0.074569
      f0      :     0.005590  f :     0.040500
      f+1     :     0.009098
      f-1     :     0.003791
      f+2     :     0.005910
      f-2     :     0.005360
      f+3     :     0.007190
      f-3     :     0.003560
 35 H s       :     0.821729  s :     0.821729
      pz      :     0.012422  p :     0.057801
      px      :     0.014398
      py      :     0.030982
 36 H s       :     0.824143  s :     0.824143
      pz      :     0.010302  p :     0.049941
      px      :     0.020928
      py      :     0.018712
 37 H s       :     0.822167  s :     0.822167
      pz      :     0.022287  p :     0.063395
      px      :     0.023881
      py      :     0.017228
 38 H s       :     0.821062  s :     0.821062
      pz      :     0.014369  p :     0.057028
      px      :     0.012681
      py      :     0.029978
 39 H s       :     0.823691  s :     0.823691
      pz      :     0.015523  p :     0.058027
      px      :     0.012991
      py      :     0.029513
 40 H s       :     0.825661  s :     0.825661
      pz      :     0.023574  p :     0.068657
      px      :     0.025519
      py      :     0.019564
 41 H s       :     0.822054  s :     0.822054
      pz      :     0.013345  p :     0.056594
      px      :     0.012130
      py      :     0.031119
 42 H s       :     0.823589  s :     0.823589
      pz      :     0.012753  p :     0.059769
      px      :     0.029224
      py      :     0.017792
 43 H s       :     0.818384  s :     0.818384
      pz      :     0.022293  p :     0.059907
      px      :     0.014281
      py      :     0.023333
 44 H s       :     0.823597  s :     0.823597
      pz      :     0.015416  p :     0.050331
      px      :     0.012382
      py      :     0.022534
 45 C s       :     2.773742  s :     2.773742
      pz      :     1.017362  p :     3.021088
      px      :     1.008373
      py      :     0.995354
      dz2     :     0.082666  d :     0.403331
      dxz     :     0.081440
      dyz     :     0.055481
      dx2y2   :     0.097999
      dxy     :     0.085745
      f0      :     0.004393  f :     0.040860
      f+1     :     0.007058
      f-1     :     0.003210
      f+2     :     0.005126
      f-2     :     0.007020
      f+3     :     0.008617
      f-3     :     0.005436
 46 C s       :     2.755293  s :     2.755293
      pz      :     1.010222  p :     3.028358
      px      :     1.000950
      py      :     1.017186
      dz2     :     0.067965  d :     0.426725
      dxz     :     0.062921
      dyz     :     0.108539
      dx2y2   :     0.110880
      dxy     :     0.076419
      f0      :     0.004256  f :     0.045420
      f+1     :     0.004245
      f-1     :     0.009003
      f+2     :     0.007233
      f-2     :     0.004091
      f+3     :     0.009765
      f-3     :     0.006827
 47 C s       :     2.759751  s :     2.759751
      pz      :     1.010232  p :     3.019732
      px      :     0.997183
      py      :     1.012317
      dz2     :     0.094558  d :     0.415551
      dxz     :     0.050642
      dyz     :     0.061507
      dx2y2   :     0.095406
      dxy     :     0.113439
      f0      :     0.007064  f :     0.045321
      f+1     :     0.003268
      f-1     :     0.002930
      f+2     :     0.008302
      f-2     :     0.006429
      f+3     :     0.008679
      f-3     :     0.008650
 48 C s       :     2.752267  s :     2.752267
      pz      :     1.026389  p :     3.027208
      px      :     0.998646
      py      :     1.002172
      dz2     :     0.054423  d :     0.421674
      dxz     :     0.103328
      dyz     :     0.074259
      dx2y2   :     0.113896
      dxy     :     0.075768
      f0      :     0.004609  f :     0.044229
      f+1     :     0.007604
      f-1     :     0.004439
      f+2     :     0.007444
      f-2     :     0.003893
      f+3     :     0.006540
      f-3     :     0.009700
 49 C s       :     2.769564  s :     2.769564
      pz      :     1.018886  p :     3.022972
      px      :     0.990899
      py      :     1.013187
      dz2     :     0.082061  d :     0.402982
      dxz     :     0.066555
      dyz     :     0.071971
      dx2y2   :     0.080018
      dxy     :     0.102377
      f0      :     0.004066  f :     0.042498
      f+1     :     0.003539
      f-1     :     0.007016
      f+2     :     0.004521
      f-2     :     0.008320
      f+3     :     0.006227
      f-3     :     0.008807
 50 H s       :     0.818805  s :     0.818805
      pz      :     0.014699  p :     0.055574
      px      :     0.012643
      py      :     0.028232
 51 H s       :     0.819460  s :     0.819460
      pz      :     0.030115  p :     0.057999
      px      :     0.014339
      py      :     0.013545
 52 H s       :     0.819536  s :     0.819536
      pz      :     0.017057  p :     0.062150
      px      :     0.030966
      py      :     0.014126
 53 H s       :     0.815184  s :     0.815184
      pz      :     0.025186  p :     0.055912
      px      :     0.011960
      py      :     0.018766
 54 H s       :     0.820576  s :     0.820576
      pz      :     0.015170  p :     0.058040
      px      :     0.017969
      py      :     0.024901
 55 H s       :     0.813153  s :     0.813153
      pz      :     0.033018  p :     0.059426
      px      :     0.014132
      py      :     0.012276
 56 H s       :     0.814899  s :     0.814899
      pz      :     0.018642  p :     0.062602
      px      :     0.015297
      py      :     0.028663
 57 H s       :     0.820194  s :     0.820194
      pz      :     0.025177  p :     0.066461
      px      :     0.024950
      py      :     0.016334
 58 H s       :     0.820927  s :     0.820927
      pz      :     0.030787  p :     0.059232
      px      :     0.014012
      py      :     0.014433
 59 H s       :     0.820768  s :     0.820768
      pz      :     0.014594  p :     0.053662
      px      :     0.024337
      py      :     0.014731
 60 C s       :     2.775632  s :     2.775632
      pz      :     1.017989  p :     3.024884
      px      :     1.001618
      py      :     1.005277
      dz2     :     0.109715  d :     0.405418
      dxz     :     0.035448
      dyz     :     0.075605
      dx2y2   :     0.089627
      dxy     :     0.095024
      f0      :     0.004072  f :     0.041464
      f+1     :     0.004451
      f-1     :     0.005743
      f+2     :     0.006785
      f-2     :     0.007445
      f+3     :     0.005305
      f-3     :     0.007663
 61 C s       :     2.781456  s :     2.781456
      pz      :     1.012277  p :     3.025325
      px      :     1.010039
      py      :     1.003009
      dz2     :     0.056723  d :     0.400869
      dxz     :     0.079441
      dyz     :     0.101155
      dx2y2   :     0.100449
      dxy     :     0.063100
      f0      :     0.004944  f :     0.040470
      f+1     :     0.004598
      f-1     :     0.007240
      f+2     :     0.005511
      f-2     :     0.004716
      f+3     :     0.006548
      f-3     :     0.006912
 62 C s       :     2.773691  s :     2.773691
      pz      :     1.015547  p :     3.033193
      px      :     1.010824
      py      :     1.006822
      dz2     :     0.075202  d :     0.400135
      dxz     :     0.068411
      dyz     :     0.068047
      dx2y2   :     0.078607
      dxy     :     0.109867
      f0      :     0.004014  f :     0.041269
      f+1     :     0.006676
      f-1     :     0.003779
      f+2     :     0.006319
      f-2     :     0.006570
      f+3     :     0.005665
      f-3     :     0.008246
 63 C s       :     2.783291  s :     2.783291
      pz      :     1.022087  p :     3.028226
      px      :     0.997400
      py      :     1.008739
      dz2     :     0.083797  d :     0.385147
      dxz     :     0.037918
      dyz     :     0.087075
      dx2y2   :     0.107533
      dxy     :     0.068826
      f0      :     0.004106  f :     0.038621
      f+1     :     0.003687
      f-1     :     0.006069
      f+2     :     0.005771
      f-2     :     0.005526
      f+3     :     0.007647
      f-3     :     0.005816
 64 C s       :     2.779765  s :     2.779765
      pz      :     1.011943  p :     3.027009
      px      :     1.013121
      py      :     1.001944
      dz2     :     0.055266  d :     0.394538
      dxz     :     0.084644
      dyz     :     0.094885
      dx2y2   :     0.062095
      dxy     :     0.097648
      f0      :     0.004750  f :     0.039711
      f+1     :     0.006289
      f-1     :     0.005618
      f+2     :     0.004403
      f-2     :     0.005711
      f+3     :     0.007759
      f-3     :     0.005181
 65 H s       :     0.823425  s :     0.823425
      pz      :     0.011110  p :     0.053418
      px      :     0.027812
      py      :     0.014496
 66 H s       :     0.822288  s :     0.822288
      pz      :     0.034215  p :     0.063366
      px      :     0.015568
      py      :     0.013583
 67 H s       :     0.820076  s :     0.820076
      pz      :     0.022652  p :     0.052939
      px      :     0.010170
      py      :     0.020117
 68 H s       :     0.820677  s :     0.820677
      pz      :     0.015856  p :     0.057320
      px      :     0.028416
      py      :     0.013048
 69 H s       :     0.819565  s :     0.819565
      pz      :     0.014502  p :     0.056996
      px      :     0.021554
      py      :     0.020940
 70 H s       :     0.809919  s :     0.809919
      pz      :     0.029507  p :     0.058155
      px      :     0.015595
      py      :     0.013054
 71 H s       :     0.823667  s :     0.823667
      pz      :     0.011363  p :     0.050521
      px      :     0.029737
      py      :     0.009421
 72 H s       :     0.821175  s :     0.821175
      pz      :     0.032220  p :     0.062104
      px      :     0.013770
      py      :     0.016115
 73 H s       :     0.822812  s :     0.822812
      pz      :     0.023630  p :     0.055331
      px      :     0.015795
      py      :     0.015906
 74 H s       :     0.820836  s :     0.820836
      pz      :     0.016921  p :     0.061237
      px      :     0.020094
      py      :     0.024222
 75 C s       :     2.739687  s :     2.739687
      pz      :     1.013689  p :     3.035382
      px      :     1.012326
      py      :     1.009367
      dz2     :     0.103211  d :     0.434033
      dxz     :     0.072172
      dyz     :     0.058981
      dx2y2   :     0.116384
      dxy     :     0.083285
      f0      :     0.006795  f :     0.046768
      f+1     :     0.005140
      f-1     :     0.003544
      f+2     :     0.007991
      f-2     :     0.005145
      f+3     :     0.008730
      f-3     :     0.009422
 76 C s       :     2.764056  s :     2.764056
      pz      :     1.012232  p :     3.008103
      px      :     0.998676
      py      :     0.997195
      dz2     :     0.042640  d :     0.430485
      dxz     :     0.112114
      dyz     :     0.076375
      dx2y2   :     0.099769
      dxy     :     0.099587
      f0      :     0.004633  f :     0.043401
      f+1     :     0.004332
      f-1     :     0.003561
      f+2     :     0.006282
      f-2     :     0.005769
      f+3     :     0.011962
      f-3     :     0.006862
 77 C s       :     2.764431  s :     2.764431
      pz      :     1.022485  p :     3.035291
      px      :     1.001503
      py      :     1.011303
      dz2     :     0.095175  d :     0.406019
      dxz     :     0.058583
      dyz     :     0.056330
      dx2y2   :     0.091615
      dxy     :     0.104316
      f0      :     0.006289  f :     0.043633
      f+1     :     0.005676
      f-1     :     0.003014
      f+2     :     0.006963
      f-2     :     0.004456
      f+3     :     0.008163
      f-3     :     0.009073
 78 C s       :     2.783283  s :     2.783283
      pz      :     1.023977  p :     3.024990
      px      :     1.008980
      py      :     0.992033
      dz2     :     0.067146  d :     0.376573
      dxz     :     0.064613
      dyz     :     0.071665
      dx2y2   :     0.072240
      dxy     :     0.100909
      f0      :     0.003506  f :     0.039055
      f+1     :     0.007281
      f-1     :     0.003103
      f+2     :     0.004380
      f-2     :     0.006448
      f+3     :     0.006393
      f-3     :     0.007945
 79 C s       :     2.773173  s :     2.773173
      pz      :     1.007454  p :     3.016704
      px      :     1.015474
      py      :     0.993776
      dz2     :     0.088078  d :     0.393072
      dxz     :     0.045539
      dyz     :     0.070382
      dx2y2   :     0.112745
      dxy     :     0.076328
      f0      :     0.004364  f :     0.041073
      f+1     :     0.002663
      f-1     :     0.006525
      f+2     :     0.006899
      f-2     :     0.005723
      f+3     :     0.007710
      f-3     :     0.007188
 80 H s       :     0.818888  s :     0.818888
      pz      :     0.021090  p :     0.071711
      px      :     0.018061
      py      :     0.032559
 81 H s       :     0.811239  s :     0.811239
      pz      :     0.033196  p :     0.063315
      px      :     0.015845
      py      :     0.014275
 82 H s       :     0.824687  s :     0.824687
      pz      :     0.026180  p :     0.055966
      px      :     0.016073
      py      :     0.013713
 83 H s       :     0.827768  s :     0.827768
      pz      :     0.026275  p :     0.063580
      px      :     0.021240
      py      :     0.016064
 84 H s       :     0.807721  s :     0.807721
      pz      :     0.034798  p :     0.069265
      px      :     0.015916
      py      :     0.018551
 85 H s       :     0.811034  s :     0.811034
      pz      :     0.013173  p :     0.055380
      px      :     0.026670
      py      :     0.015537
 86 H s       :     0.817085  s :     0.817085
      pz      :     0.019371  p :     0.055809
      px      :     0.017213
      py      :     0.019225
 87 H s       :     0.820002  s :     0.820002
      pz      :     0.031826  p :     0.062735
      px      :     0.015322
      py      :     0.015588
 88 H s       :     0.820179  s :     0.820179
      pz      :     0.019132  p :     0.066200
      px      :     0.032518
      py      :     0.014550
 89 H s       :     0.816596  s :     0.816596
      pz      :     0.028127  p :     0.050270
      px      :     0.009910
      py      :     0.012234


                      *****************************
                      * 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      6.1847     6.0000    -0.1847     3.8806     3.8806     0.0000
  1 C      6.1024     6.0000    -0.1024     3.9278     3.9278     0.0000
  2 C      6.1962     6.0000    -0.1962     3.8945     3.8945    -0.0000
  3 C      6.1929     6.0000    -0.1929     3.8663     3.8663    -0.0000
  4 C      6.2191     6.0000    -0.2191     3.8528     3.8528    -0.0000
  5 H      0.9092     1.0000     0.0908     0.9714     0.9714     0.0000
  6 H      0.9161     1.0000     0.0839     0.9637     0.9637    -0.0000
  7 H      0.8983     1.0000     0.1017     0.9722     0.9722     0.0000
  8 H      0.9099     1.0000     0.0901     0.9704     0.9704     0.0000
  9 H      0.9210     1.0000     0.0790     0.9708     0.9708    -0.0000
 10 H      0.9025     1.0000     0.0975     0.9690     0.9690     0.0000
 11 H      0.9074     1.0000     0.0926     0.9663     0.9663    -0.0000
 12 H      0.9149     1.0000     0.0851     0.9730     0.9730    -0.0000
 13 H      0.9237     1.0000     0.0763     0.9741     0.9741     0.0000
 14 H      0.8874     1.0000     0.1126     0.9625     0.9625     0.0000
 15 C      6.1319     6.0000    -0.1319     3.8816     3.8816    -0.0000
 16 C      6.1901     6.0000    -0.1901     3.9509     3.9509     0.0000
 17 C      6.0773     6.0000    -0.0773     3.8934     3.8934    -0.0000
 18 C      6.1693     6.0000    -0.1693     3.8958     3.8958     0.0000
 19 C      6.2038     6.0000    -0.2038     3.9133     3.9133    -0.0000
 20 H      0.9111     1.0000     0.0889     0.9723     0.9723    -0.0000
 21 H      0.9227     1.0000     0.0773     0.9751     0.9751    -0.0000
 22 H      0.9292     1.0000     0.0708     0.9771     0.9771    -0.0000
 23 H      0.9126     1.0000     0.0874     0.9744     0.9744     0.0000
 24 H      0.9652     1.0000     0.0348     1.0131     1.0131    -0.0000
 25 H      0.9231     1.0000     0.0769     0.9855     0.9855    -0.0000
 26 H      0.9361     1.0000     0.0639     0.9672     0.9672     0.0000
 27 H      0.9162     1.0000     0.0838     0.9743     0.9743     0.0000
 28 H      0.9123     1.0000     0.0877     0.9618     0.9618     0.0000
 29 H      0.9033     1.0000     0.0967     0.9727     0.9727    -0.0000
 30 C      6.1792     6.0000    -0.1792     3.8883     3.8883    -0.0000
 31 C      6.1749     6.0000    -0.1749     3.8633     3.8633    -0.0000
 32 C      6.1623     6.0000    -0.1623     3.8677     3.8677    -0.0000
 33 C      6.1786     6.0000    -0.1786     3.9016     3.9016    -0.0000
 34 C      6.1645     6.0000    -0.1645     3.8703     3.8703    -0.0000
 35 H      0.9089     1.0000     0.0911     0.9762     0.9762    -0.0000
 36 H      0.9088     1.0000     0.0912     0.9686     0.9686    -0.0000
 37 H      0.9003     1.0000     0.0997     0.9750     0.9750    -0.0000
 38 H      0.9242     1.0000     0.0758     0.9708     0.9708    -0.0000
 39 H      0.9147     1.0000     0.0853     0.9734     0.9734    -0.0000
 40 H      0.9354     1.0000     0.0646     0.9909     0.9909    -0.0000
 41 H      0.9087     1.0000     0.0913     0.9720     0.9720    -0.0000
 42 H      0.9188     1.0000     0.0812     0.9768     0.9768    -0.0000
 43 H      0.9108     1.0000     0.0892     0.9715     0.9715    -0.0000
 44 H      0.9048     1.0000     0.0952     0.9698     0.9698    -0.0000
 45 C      6.1420     6.0000    -0.1420     3.8676     3.8676    -0.0000
 46 C      6.1918     6.0000    -0.1918     3.9030     3.9030    -0.0000
 47 C      6.1197     6.0000    -0.1197     3.8995     3.8995    -0.0000
 48 C      6.1699     6.0000    -0.1699     3.8901     3.8901    -0.0000
 49 C      6.1638     6.0000    -0.1638     3.9057     3.9057     0.0000
 50 H      0.9288     1.0000     0.0712     0.9835     0.9835     0.0000
 51 H      0.9406     1.0000     0.0594     0.9988     0.9988    -0.0000
 52 H      0.9226     1.0000     0.0774     0.9762     0.9762    -0.0000
 53 H      0.9139     1.0000     0.0861     0.9703     0.9703    -0.0000
 54 H      0.9105     1.0000     0.0895     0.9755     0.9755     0.0000
 55 H      0.9266     1.0000     0.0734     0.9793     0.9793    -0.0000
 56 H      0.9284     1.0000     0.0716     0.9759     0.9759    -0.0000
 57 H      0.9156     1.0000     0.0844     0.9731     0.9731    -0.0000
 58 H      0.9101     1.0000     0.0899     0.9743     0.9743     0.0000
 59 H      0.9194     1.0000     0.0806     0.9754     0.9754     0.0000
 60 C      6.1473     6.0000    -0.1473     3.8669     3.8669    -0.0000
 61 C      6.2259     6.0000    -0.2259     3.9223     3.9223     0.0000
 62 C      6.1006     6.0000    -0.1006     3.8347     3.8347    -0.0000
 63 C      6.1996     6.0000    -0.1996     3.9209     3.9209    -0.0000
 64 C      6.1653     6.0000    -0.1653     3.8781     3.8781     0.0000
 65 H      0.9237     1.0000     0.0763     0.9759     0.9759    -0.0000
 66 H      0.9174     1.0000     0.0826     0.9750     0.9750    -0.0000
 67 H      0.9139     1.0000     0.0861     0.9740     0.9740    -0.0000
 68 H      0.9027     1.0000     0.0973     0.9700     0.9700    -0.0000
 69 H      0.9277     1.0000     0.0723     0.9815     0.9815    -0.0000
 70 H      0.9285     1.0000     0.0715     0.9870     0.9870    -0.0000
 71 H      0.9130     1.0000     0.0870     0.9738     0.9738     0.0000
 72 H      0.9029     1.0000     0.0971     0.9738     0.9738     0.0000
 73 H      0.9188     1.0000     0.0812     0.9759     0.9759    -0.0000
 74 H      0.9144     1.0000     0.0856     0.9756     0.9756    -0.0000
 75 C      6.1449     6.0000    -0.1449     3.9209     3.9209     0.0000
 76 C      6.1816     6.0000    -0.1816     3.8948     3.8948     0.0000
 77 C      6.1062     6.0000    -0.1062     3.8682     3.8682     0.0000
 78 C      6.1904     6.0000    -0.1904     3.9547     3.9547    -0.0000
 79 C      6.1322     6.0000    -0.1322     3.9212     3.9212    -0.0000
 80 H      0.9217     1.0000     0.0783     0.9842     0.9842     0.0000
 81 H      0.9308     1.0000     0.0692     0.9778     0.9778     0.0000
 82 H      0.9282     1.0000     0.0718     0.9781     0.9781     0.0000
 83 H      0.9292     1.0000     0.0708     0.9751     0.9751     0.0000
 84 H      0.9451     1.0000     0.0549     0.9854     0.9854     0.0000
 85 H      0.9377     1.0000     0.0623     0.9857     0.9857     0.0000
 86 H      0.9143     1.0000     0.0857     0.9763     0.9763    -0.0000
 87 H      0.9130     1.0000     0.0870     0.9808     0.9808    -0.0000
 88 H      0.9136     1.0000     0.0864     0.9818     0.9818    -0.0000
 89 H      0.9208     1.0000     0.0792     0.9762     0.9762     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9796 B(  0-C ,  4-C ) :   0.9534 B(  0-C ,  5-H ) :   0.9999 
B(  0-C ,  6-H ) :   0.9853 B(  1-C ,  2-C ) :   0.9942 B(  1-C ,  7-H ) :   0.9799 
B(  1-C ,  8-H ) :   0.9808 B(  2-C ,  3-C ) :   0.9597 B(  2-C ,  9-H ) :   0.9918 
B(  2-C , 10-H ) :   0.9953 B(  3-C ,  4-C ) :   0.9757 B(  3-C , 11-H ) :   0.9860 
B(  3-C , 12-H ) :   0.9940 B(  4-C , 13-H ) :   0.9905 B(  4-C , 14-H ) :   0.9780 
B( 15-C , 16-C ) :   0.9807 B( 15-C , 19-C ) :   0.9629 B( 15-C , 20-H ) :   0.9877 
B( 15-C , 21-H ) :   1.0075 B( 16-C , 17-C ) :   0.9878 B( 16-C , 22-H ) :   1.0026 
B( 16-C , 23-H ) :   0.9899 B( 17-C , 18-C ) :   0.9745 B( 17-C , 24-H ) :   0.9935 
B( 17-C , 25-H ) :   0.9927 B( 18-C , 19-C ) :   0.9752 B( 18-C , 26-H ) :   0.9909 
B( 18-C , 27-H ) :   0.9895 B( 19-C , 28-H ) :   0.9882 B( 19-C , 29-H ) :   0.9853 
B( 30-C , 31-C ) :   0.9630 B( 30-C , 34-C ) :   0.9708 B( 30-C , 35-H ) :   0.9918 
B( 30-C , 36-H ) :   0.9872 B( 31-C , 32-C ) :   0.9558 B( 31-C , 37-H ) :   0.9852 
B( 31-C , 38-H ) :   1.0037 B( 32-C , 33-C ) :   0.9713 B( 32-C , 39-H ) :   0.9887 
B( 32-C , 40-H ) :   0.9947 B( 33-C , 34-C ) :   0.9704 B( 33-C , 41-H ) :   0.9907 
B( 33-C , 42-H ) :   0.9950 B( 34-C , 43-H ) :   0.9938 B( 34-C , 44-H ) :   0.9845 
B( 45-C , 46-C ) :   0.9577 B( 45-C , 49-C ) :   0.9683 B( 45-C , 50-H ) :   0.9987 
B( 45-C , 51-H ) :   0.9940 B( 46-C , 47-C ) :   0.9768 B( 46-C , 52-H ) :   0.9927 
B( 46-C , 53-H ) :   0.9943 B( 47-C , 48-C ) :   0.9703 B( 47-C , 54-H ) :   0.9923 
B( 47-C , 55-H ) :   0.9912 B( 48-C , 49-C ) :   0.9656 B( 48-C , 56-H ) :   1.0025 
B( 48-C , 57-H ) :   0.9971 B( 49-C , 58-H ) :   0.9908 B( 49-C , 59-H ) :   0.9982 
B( 60-C , 61-C ) :   0.9744 B( 60-C , 64-C ) :   0.9602 B( 60-C , 65-H ) :   0.9962 
B( 60-C , 66-H ) :   0.9947 B( 61-C , 62-C ) :   0.9656 B( 61-C , 67-H ) :   0.9947 
B( 61-C , 68-H ) :   0.9912 B( 62-C , 63-C ) :   0.9542 B( 62-C , 69-H ) :   0.9859 
B( 62-C , 70-H ) :   0.9965 B( 63-C , 64-C ) :   0.9761 B( 63-C , 71-H ) :   0.9921 
B( 63-C , 72-H ) :   0.9947 B( 64-C , 73-H ) :   0.9954 B( 64-C , 74-H ) :   0.9951 
B( 75-C , 76-C ) :   0.9694 B( 75-C , 79-C ) :   0.9831 B( 75-C , 80-H ) :   0.9918 
B( 75-C , 81-H ) :   0.9959 B( 76-C , 77-C ) :   0.9607 B( 76-C , 82-H ) :   0.9998 
B( 76-C , 83-H ) :   0.9955 B( 77-C , 78-C ) :   0.9785 B( 77-C , 84-H ) :   0.9958 
B( 77-C , 85-H ) :   0.9726 B( 78-C , 79-C ) :   0.9950 B( 78-C , 86-H ) :   0.9908 
B( 78-C , 87-H ) :   0.9883 B( 79-C , 88-H ) :   0.9916 B( 79-C , 89-H ) :   0.9858 


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

Total SCF time: 0 days 0 hours 4 min 28 sec 

Total time                  ....     268.514 sec
Sum of individual times     ....     264.445 sec  ( 98.5%)

Fock matrix formation       ....     249.989 sec  ( 93.1%)
  Split-RI-J                ....      23.514 sec  (  9.4% of F)
  Chain of spheres X        ....     225.397 sec  ( 90.2% of F)
Diagonalization             ....       2.103 sec  (  0.8%)
Density matrix formation    ....       0.365 sec  (  0.1%)
Population analysis         ....       0.568 sec  (  0.2%)
Initial guess               ....       2.102 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.711 sec  (  0.6%)
SOSCF solution              ....       2.330 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 304.3 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 (    0.147 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    1.015 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 (    1.965 sec)
  Aux angular momentum 1               ... done (    3.101 sec)
  Aux angular momentum 2               ... done (    3.217 sec)
  Aux angular momentum 3               ... done (    2.046 sec)
  Aux angular momentum 4               ... done (    0.838 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.503 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.792 sec

IA-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     5.651 sec

  Phase 2 completed in     7.068 sec
RI-Integral transformation completed in    18.581 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 =  1241.746 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.081585985 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                  ...    24018
Total number of batches                      ...      412
Average number of points per batch           ...       58
Average number of grid points per atom       ...      267

Memory available               ... 4098.6 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6485e-01 (   9.8 sec)
     CP-SCF ITERATION   1:   3.4928e-02 (   9.9 sec)
     CP-SCF ITERATION   2:   7.8449e-03 (  10.0 sec)
     CP-SCF ITERATION   3:   1.5836e-03 (  10.2 sec)
     CP-SCF ITERATION   4:   4.7646e-04 (  10.3 sec)
     CP-SCF ITERATION   5:   9.6966e-05 (  10.0 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                  ...   400495
Total number of batches                      ...     6301
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4450
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 :   -0.192697
   1 C :   -0.110219
   2 C :   -0.204640
   3 C :   -0.201355
   4 C :   -0.226979
   5 H :    0.095231
   6 H :    0.087231
   7 H :    0.105663
   8 H :    0.094138
   9 H :    0.083049
  10 H :    0.101475
  11 H :    0.096458
  12 H :    0.089161
  13 H :    0.080618
  14 H :    0.116835
  15 C :   -0.140634
  16 C :   -0.198120
  17 C :   -0.084817
  18 C :   -0.177162
  19 C :   -0.212654
  20 H :    0.092781
  21 H :    0.081443
  22 H :    0.074747
  23 H :    0.091303
  24 H :    0.038586
  25 H :    0.081097
  26 H :    0.067252
  27 H :    0.088334
  28 H :    0.092143
  29 H :    0.101269
  30 C :   -0.187143
  31 C :   -0.183115
  32 C :   -0.169026
  33 C :   -0.186257
  34 C :   -0.172550
  35 H :    0.094945
  36 H :    0.095012
  37 H :    0.103884
  38 H :    0.079775
  39 H :    0.089333
  40 H :    0.067386
  41 H :    0.095219
  42 H :    0.084983
  43 H :    0.093305
  44 H :    0.098950
  45 C :   -0.148803
  46 C :   -0.199191
  47 C :   -0.128504
  48 C :   -0.176870
  49 C :   -0.171830
  50 H :    0.075114
  51 H :    0.062930
  52 H :    0.081259
  53 H :    0.090269
  54 H :    0.093309
  55 H :    0.077374
  56 H :    0.075297
  57 H :    0.088209
  58 H :    0.093701
  59 H :    0.084436
  60 C :   -0.154824
  61 C :   -0.233957
  62 C :   -0.107073
  63 C :   -0.207600
  64 C :   -0.172833
  65 H :    0.080072
  66 H :    0.086334
  67 H :    0.089855
  68 H :    0.101087
  69 H :    0.075242
  70 H :    0.075917
  71 H :    0.090672
  72 H :    0.101015
  73 H :    0.084887
  74 H :    0.089413
  75 C :   -0.152393
  76 C :   -0.190048
  77 C :   -0.114258
  78 C :   -0.198139
  79 C :   -0.140335
  80 H :    0.082339
  81 H :    0.073077
  82 H :    0.075793
  83 H :    0.074671
  84 H :    0.059168
  85 H :    0.066884
  86 H :    0.089726
  87 H :    0.090844
  88 H :    0.090440
  89 H :    0.083082
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.239693
   1 C :   -0.238775
   2 C :   -0.276486
   3 C :   -0.246800
   4 C :   -0.227360
   5 H :    0.126387
   6 H :    0.114138
   7 H :    0.118006
   8 H :    0.140143
   9 H :    0.126766
  10 H :    0.122877
  11 H :    0.115497
  12 H :    0.121547
  13 H :    0.119169
  14 H :    0.111473
  15 C :   -0.256946
  16 C :   -0.245718
  17 C :   -0.240424
  18 C :   -0.241327
  19 C :   -0.253483
  20 H :    0.125430
  21 H :    0.124807
  22 H :    0.125064
  23 H :    0.119940
  24 H :    0.131614
  25 H :    0.121643
  26 H :    0.109632
  27 H :    0.125242
  28 H :    0.131626
  29 H :    0.122226
  30 C :   -0.238461
  31 C :   -0.256187
  32 C :   -0.227109
  33 C :   -0.237844
  34 C :   -0.259735
  35 H :    0.122308
  36 H :    0.127739
  37 H :    0.116303
  38 H :    0.123535
  39 H :    0.120083
  40 H :    0.107377
  41 H :    0.123156
  42 H :    0.118403
  43 H :    0.123431
  44 H :    0.127879
  45 C :   -0.242582
  46 C :   -0.258617
  47 C :   -0.243644
  48 C :   -0.248342
  49 C :   -0.241471
  50 H :    0.127288
  51 H :    0.124205
  52 H :    0.119923
  53 H :    0.130519
  54 H :    0.123057
  55 H :    0.128996
  56 H :    0.123978
  57 H :    0.114981
  58 H :    0.121594
  59 H :    0.127237
  60 C :   -0.250710
  61 C :   -0.251742
  62 C :   -0.251364
  63 C :   -0.238924
  64 C :   -0.244535
  65 H :    0.124869
  66 H :    0.116039
  67 H :    0.128698
  68 H :    0.123778
  69 H :    0.125082
  70 H :    0.133661
  71 H :    0.127583
  72 H :    0.118528
  73 H :    0.123574
  74 H :    0.119650
  75 C :   -0.258250
  76 C :   -0.249677
  77 C :   -0.252399
  78 C :   -0.227720
  79 C :   -0.227767
  80 H :    0.111073
  81 H :    0.126898
  82 H :    0.121002
  83 H :    0.110295
  84 H :    0.124557
  85 H :    0.135458
  86 H :    0.128865
  87 H :    0.119048
  88 H :    0.115408
  89 H :    0.134810

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.780619  s :     2.780619
      pz      :     1.003709  p :     3.013815
      px      :     0.994929
      py      :     1.015176
      dz2     :     0.094430  d :     0.402871
      dxz     :     0.095258
      dyz     :     0.088182
      dx2y2   :     0.069540
      dxy     :     0.055460
      f0      :     0.007452  f :     0.042389
      f+1     :     0.008200
      f-1     :     0.007161
      f+2     :     0.005632
      f-2     :     0.005424
      f+3     :     0.002948
      f-3     :     0.005574
  1 C s       :     2.775646  s :     2.775646
      pz      :     0.997048  p :     3.003195
      px      :     0.994584
      py      :     1.011563
      dz2     :     0.098459  d :     0.413318
      dxz     :     0.082978
      dyz     :     0.088354
      dx2y2   :     0.081970
      dxy     :     0.061558
      f0      :     0.007891  f :     0.046616
      f+1     :     0.009644
      f-1     :     0.007529
      f+2     :     0.005086
      f-2     :     0.005447
      f+3     :     0.004429
      f-3     :     0.006590
  2 C s       :     2.769900  s :     2.769900
      pz      :     0.986209  p :     3.007372
      px      :     1.009444
      py      :     1.011720
      dz2     :     0.082265  d :     0.451133
      dxz     :     0.114288
      dyz     :     0.085290
      dx2y2   :     0.087335
      dxy     :     0.081954
      f0      :     0.007122  f :     0.048081
      f+1     :     0.009047
      f-1     :     0.005007
      f+2     :     0.006414
      f-2     :     0.007946
      f+3     :     0.007580
      f-3     :     0.004965
  3 C s       :     2.802473  s :     2.802473
      pz      :     0.986306  p :     2.997126
      px      :     1.001977
      py      :     1.008843
      dz2     :     0.111299  d :     0.405356
      dxz     :     0.091957
      dyz     :     0.057460
      dx2y2   :     0.071612
      dxy     :     0.073027
      f0      :     0.005943  f :     0.041845
      f+1     :     0.007894
      f-1     :     0.007597
      f+2     :     0.006207
      f-2     :     0.006834
      f+3     :     0.002178
      f-3     :     0.005191
  4 C s       :     2.818726  s :     2.818726
      pz      :     0.998618  p :     3.018472
      px      :     1.000847
      py      :     1.019007
      dz2     :     0.053748  d :     0.353870
      dxz     :     0.086209
      dyz     :     0.082009
      dx2y2   :     0.063156
      dxy     :     0.068750
      f0      :     0.007340  f :     0.036291
      f+1     :     0.006049
      f-1     :     0.003435
      f+2     :     0.004505
      f-2     :     0.005929
      f+3     :     0.005339
      f-3     :     0.003695
  5 H s       :     0.810259  s :     0.810259
      pz      :     0.016015  p :     0.063353
      px      :     0.029379
      py      :     0.017959
  6 H s       :     0.813213  s :     0.813213
      pz      :     0.019729  p :     0.072649
      px      :     0.016417
      py      :     0.036502
  7 H s       :     0.812595  s :     0.812595
      pz      :     0.018750  p :     0.069399
      px      :     0.015647
      py      :     0.035002
  8 H s       :     0.805958  s :     0.805958
      pz      :     0.011796  p :     0.053899
      px      :     0.026507
      py      :     0.015597
  9 H s       :     0.816271  s :     0.816271
      pz      :     0.024051  p :     0.056963
      px      :     0.018313
      py      :     0.014599
 10 H s       :     0.810009  s :     0.810009
      pz      :     0.018610  p :     0.067113
      px      :     0.015343
      py      :     0.033160
 11 H s       :     0.823382  s :     0.823382
      pz      :     0.012256  p :     0.061121
      px      :     0.030536
      py      :     0.018329
 12 H s       :     0.819319  s :     0.819319
      pz      :     0.012353  p :     0.059135
      px      :     0.012730
      py      :     0.034052
 13 H s       :     0.815948  s :     0.815948
      pz      :     0.020284  p :     0.064883
      px      :     0.023558
      py      :     0.021041
 14 H s       :     0.821391  s :     0.821391
      pz      :     0.019391  p :     0.067136
      px      :     0.014111
      py      :     0.033633
 15 C s       :     2.752058  s :     2.752058
      pz      :     1.006215  p :     2.996556
      px      :     0.981678
      py      :     1.008663
      dz2     :     0.108408  d :     0.456200
      dxz     :     0.105292
      dyz     :     0.090005
      dx2y2   :     0.052890
      dxy     :     0.099605
      f0      :     0.009307  f :     0.052132
      f+1     :     0.011045
      f-1     :     0.005213
      f+2     :     0.010902
      f-2     :     0.006119
      f+3     :     0.005134
      f-3     :     0.004411
 16 C s       :     2.761462  s :     2.761462
      pz      :     0.991331  p :     2.990170
      px      :     0.997055
      py      :     1.001784
      dz2     :     0.091006  d :     0.443824
      dxz     :     0.094517
      dyz     :     0.073048
      dx2y2   :     0.110806
      dxy     :     0.074446
      f0      :     0.004787  f :     0.050261
      f+1     :     0.010857
      f-1     :     0.005983
      f+2     :     0.006790
      f-2     :     0.007562
      f+3     :     0.005088
      f-3     :     0.009194
 17 C s       :     2.766908  s :     2.766908
      pz      :     0.992245  p :     2.998358
      px      :     1.003195
      py      :     1.002918
      dz2     :     0.105412  d :     0.426871
      dxz     :     0.097046
      dyz     :     0.073101
      dx2y2   :     0.046222
      dxy     :     0.105090
      f0      :     0.006554  f :     0.048286
      f+1     :     0.011495
      f-1     :     0.006837
      f+2     :     0.006939
      f-2     :     0.006162
      f+3     :     0.007165
      f-3     :     0.003134
 18 C s       :     2.765881  s :     2.765881
      pz      :     1.000407  p :     3.002753
      px      :     0.992092
      py      :     1.010255
      dz2     :     0.080012  d :     0.426543
      dxz     :     0.111791
      dyz     :     0.077497
      dx2y2   :     0.085053
      dxy     :     0.072190
      f0      :     0.010425  f :     0.046149
      f+1     :     0.007725
      f-1     :     0.004704
      f+2     :     0.006096
      f-2     :     0.005731
      f+3     :     0.005602
      f-3     :     0.005867
 19 C s       :     2.755926  s :     2.755926
      pz      :     1.014143  p :     3.004306
      px      :     0.991294
      py      :     0.998869
      dz2     :     0.104106  d :     0.442877
      dxz     :     0.113177
      dyz     :     0.062986
      dx2y2   :     0.104660
      dxy     :     0.057948
      f0      :     0.008318  f :     0.050374
      f+1     :     0.008409
      f-1     :     0.008575
      f+2     :     0.005316
      f-2     :     0.007434
      f+3     :     0.004898
      f-3     :     0.007426
 20 H s       :     0.815900  s :     0.815900
      pz      :     0.011607  p :     0.058670
      px      :     0.025179
      py      :     0.021885
 21 H s       :     0.805662  s :     0.805662
      pz      :     0.021392  p :     0.069531
      px      :     0.018462
      py      :     0.029678
 22 H s       :     0.810177  s :     0.810177
      pz      :     0.028231  p :     0.064760
      px      :     0.014918
      py      :     0.021611
 23 H s       :     0.815934  s :     0.815934
      pz      :     0.015420  p :     0.064126
      px      :     0.013424
      py      :     0.035283
 24 H s       :     0.808023  s :     0.808023
      pz      :     0.014657  p :     0.060363
      px      :     0.016968
      py      :     0.028738
 25 H s       :     0.808213  s :     0.808213
      pz      :     0.016754  p :     0.070144
      px      :     0.022427
      py      :     0.030964
 26 H s       :     0.818763  s :     0.818763
      pz      :     0.021492  p :     0.071605
      px      :     0.026002
      py      :     0.024111
 27 H s       :     0.810212  s :     0.810212
      pz      :     0.017525  p :     0.064546
      px      :     0.013422
      py      :     0.033600
 28 H s       :     0.808076  s :     0.808076
      pz      :     0.012356  p :     0.060298
      px      :     0.012818
      py      :     0.035124
 29 H s       :     0.809869  s :     0.809869
      pz      :     0.029392  p :     0.067905
      px      :     0.020621
      py      :     0.017892
 30 C s       :     2.794279  s :     2.794279
      pz      :     0.990838  p :     2.994418
      px      :     0.988680
      py      :     1.014901
      dz2     :     0.105524  d :     0.407314
      dxz     :     0.096703
      dyz     :     0.066224
      dx2y2   :     0.048752
      dxy     :     0.090111
      f0      :     0.006203  f :     0.042450
      f+1     :     0.009268
      f-1     :     0.007728
      f+2     :     0.005529
      f-2     :     0.005731
      f+3     :     0.004098
      f-3     :     0.003894
 31 C s       :     2.772449  s :     2.772449
      pz      :     0.990086  p :     3.015670
      px      :     1.009017
      py      :     1.016566
      dz2     :     0.085929  d :     0.423012
      dxz     :     0.110191
      dyz     :     0.079176
      dx2y2   :     0.087648
      dxy     :     0.060069
      f0      :     0.009639  f :     0.045056
      f+1     :     0.006839
      f-1     :     0.005890
      f+2     :     0.005876
      f-2     :     0.005695
      f+3     :     0.005800
      f-3     :     0.005317
 32 C s       :     2.780177  s :     2.780177
      pz      :     0.978445  p :     3.010230
      px      :     1.006573
      py      :     1.025213
      dz2     :     0.070564  d :     0.394926
      dxz     :     0.105084
      dyz     :     0.071212
      dx2y2   :     0.084557
      dxy     :     0.063509
      f0      :     0.008274  f :     0.041776
      f+1     :     0.005810
      f-1     :     0.004337
      f+2     :     0.005372
      f-2     :     0.006452
      f+3     :     0.006382
      f-3     :     0.005149
 33 C s       :     2.783396  s :     2.783396
      pz      :     0.979561  p :     3.003329
      px      :     1.003761
      py      :     1.020006
      dz2     :     0.109842  d :     0.407182
      dxz     :     0.081967
      dyz     :     0.068443
      dx2y2   :     0.078999
      dxy     :     0.067931
      f0      :     0.006196  f :     0.043937
      f+1     :     0.009942
      f-1     :     0.006238
      f+2     :     0.007068
      f-2     :     0.005654
      f+3     :     0.002758
      f-3     :     0.006081
 34 C s       :     2.780356  s :     2.780356
      pz      :     0.994240  p :     3.007580
      px      :     1.001106
      py      :     1.012235
      dz2     :     0.063506  d :     0.425481
      dxz     :     0.101033
      dyz     :     0.105664
      dx2y2   :     0.075694
      dxy     :     0.079583
      f0      :     0.006322  f :     0.046317
      f+1     :     0.009848
      f-1     :     0.004531
      f+2     :     0.006952
      f-2     :     0.006450
      f+3     :     0.007891
      f-3     :     0.004323
 35 H s       :     0.814318  s :     0.814318
      pz      :     0.013861  p :     0.063374
      px      :     0.015994
      py      :     0.033519
 36 H s       :     0.816775  s :     0.816775
      pz      :     0.011757  p :     0.055485
      px      :     0.023135
      py      :     0.020594
 37 H s       :     0.814787  s :     0.814787
      pz      :     0.024300  p :     0.068910
      px      :     0.025976
      py      :     0.018633
 38 H s       :     0.813562  s :     0.813562
      pz      :     0.016060  p :     0.062903
      px      :     0.014129
      py      :     0.032714
 39 H s       :     0.816244  s :     0.816244
      pz      :     0.017168  p :     0.063673
      px      :     0.014387
      py      :     0.032118
 40 H s       :     0.818223  s :     0.818223
      pz      :     0.025593  p :     0.074399
      px      :     0.027658
      py      :     0.021149
 41 H s       :     0.814685  s :     0.814685
      pz      :     0.014836  p :     0.062159
      px      :     0.013544
      py      :     0.033779
 42 H s       :     0.816164  s :     0.816164
      pz      :     0.014134  p :     0.065433
      px      :     0.031848
      py      :     0.019451
 43 H s       :     0.810997  s :     0.810997
      pz      :     0.024480  p :     0.065572
      px      :     0.015754
      py      :     0.025338
 44 H s       :     0.816279  s :     0.816279
      pz      :     0.017206  p :     0.055841
      px      :     0.013937
      py      :     0.024698
 45 C s       :     2.771995  s :     2.771995
      pz      :     1.009133  p :     2.994838
      px      :     0.998661
      py      :     0.987044
      dz2     :     0.087787  d :     0.429038
      dxz     :     0.086607
      dyz     :     0.061084
      dx2y2   :     0.102357
      dxy     :     0.091202
      f0      :     0.005213  f :     0.046711
      f+1     :     0.007949
      f-1     :     0.003984
      f+2     :     0.005882
      f-2     :     0.007871
      f+3     :     0.009400
      f-3     :     0.006413
 46 C s       :     2.753531  s :     2.753531
      pz      :     1.001889  p :     3.001768
      px      :     0.992287
      py      :     1.007592
      dz2     :     0.073057  d :     0.451937
      dxz     :     0.068712
      dyz     :     0.113015
      dx2y2   :     0.115817
      dxy     :     0.081336
      f0      :     0.005048  f :     0.051381
      f+1     :     0.004995
      f-1     :     0.009822
      f+2     :     0.008270
      f-2     :     0.004961
      f+3     :     0.010588
      f-3     :     0.007697
 47 C s       :     2.758018  s :     2.758018
      pz      :     1.002617  p :     2.993662
      px      :     0.987994
      py      :     1.003051
      dz2     :     0.099744  d :     0.440759
      dxz     :     0.056116
      dyz     :     0.066721
      dx2y2   :     0.100754
      dxy     :     0.117424
      f0      :     0.008023  f :     0.051204
      f+1     :     0.004020
      f-1     :     0.003733
      f+2     :     0.009086
      f-2     :     0.007093
      f+3     :     0.009717
      f-3     :     0.009532
 48 C s       :     2.750440  s :     2.750440
      pz      :     1.017959  p :     3.000911
      px      :     0.989308
      py      :     0.993644
      dz2     :     0.059605  d :     0.446832
      dxz     :     0.107962
      dyz     :     0.079869
      dx2y2   :     0.118852
      dxy     :     0.080544
      f0      :     0.005382  f :     0.050159
      f+1     :     0.008355
      f-1     :     0.005177
      f+2     :     0.008583
      f-2     :     0.004755
      f+3     :     0.007450
      f-3     :     0.010457
 49 C s       :     2.767849  s :     2.767849
      pz      :     1.010944  p :     2.996929
      px      :     0.982447
      py      :     1.003538
      dz2     :     0.087096  d :     0.428362
      dxz     :     0.071785
      dyz     :     0.077308
      dx2y2   :     0.084719
      dxy     :     0.107453
      f0      :     0.004902  f :     0.048332
      f+1     :     0.004357
      f-1     :     0.007843
      f+2     :     0.005277
      f-2     :     0.009171
      f+3     :     0.007069
      f-3     :     0.009713
 50 H s       :     0.811360  s :     0.811360
      pz      :     0.016224  p :     0.061353
      px      :     0.014165
      py      :     0.030964
 51 H s       :     0.812079  s :     0.812079
      pz      :     0.032748  p :     0.063717
      px      :     0.015938
      py      :     0.015031
 52 H s       :     0.812166  s :     0.812166
      pz      :     0.018665  p :     0.067911
      px      :     0.033718
      py      :     0.015528
 53 H s       :     0.807842  s :     0.807842
      pz      :     0.027537  p :     0.061639
      px      :     0.013358
      py      :     0.020744
 54 H s       :     0.813346  s :     0.813346
      pz      :     0.016652  p :     0.063597
      px      :     0.019791
      py      :     0.027154
 55 H s       :     0.805896  s :     0.805896
      pz      :     0.035937  p :     0.065108
      px      :     0.015498
      py      :     0.013674
 56 H s       :     0.807646  s :     0.807646
      pz      :     0.020336  p :     0.068376
      px      :     0.016677
      py      :     0.031363
 57 H s       :     0.812924  s :     0.812924
      pz      :     0.027274  p :     0.072096
      px      :     0.027093
      py      :     0.017729
 58 H s       :     0.813650  s :     0.813650
      pz      :     0.033347  p :     0.064756
      px      :     0.015512
      py      :     0.015896
 59 H s       :     0.813482  s :     0.813482
      pz      :     0.016118  p :     0.059281
      px      :     0.026788
      py      :     0.016375
 60 C s       :     2.773855  s :     2.773855
      pz      :     1.009857  p :     2.998916
      px      :     0.993686
      py      :     0.995372
      dz2     :     0.114205  d :     0.430658
      dxz     :     0.041318
      dyz     :     0.080912
      dx2y2   :     0.094402
      dxy     :     0.099821
      f0      :     0.005059  f :     0.047282
      f+1     :     0.005204
      f-1     :     0.006520
      f+2     :     0.007567
      f-2     :     0.008215
      f+3     :     0.006110
      f-3     :     0.008607
 61 C s       :     2.779717  s :     2.779717
      pz      :     1.003880  p :     2.999307
      px      :     1.001276
      py      :     0.994151
      dz2     :     0.061791  d :     0.426436
      dxz     :     0.084830
      dyz     :     0.106112
      dx2y2   :     0.105700
      dxy     :     0.068004
      f0      :     0.005691  f :     0.046281
      f+1     :     0.005325
      f-1     :     0.007974
      f+2     :     0.006814
      f-2     :     0.005474
      f+3     :     0.007317
      f-3     :     0.007686
 62 C s       :     2.771961  s :     2.771961
      pz      :     1.007217  p :     3.006273
      px      :     1.001671
      py      :     0.997385
      dz2     :     0.080486  d :     0.425988
      dxz     :     0.074229
      dyz     :     0.072987
      dx2y2   :     0.083987
      dxy     :     0.114299
      f0      :     0.004830  f :     0.047142
      f+1     :     0.007523
      f-1     :     0.004561
      f+2     :     0.007147
      f-2     :     0.007338
      f+3     :     0.006679
      f-3     :     0.009063
 63 C s       :     2.781595  s :     2.781595
      pz      :     1.013906  p :     3.002077
      px      :     0.989430
      py      :     0.998741
      dz2     :     0.088913  d :     0.410884
      dxz     :     0.043915
      dyz     :     0.091781
      dx2y2   :     0.112083
      dxy     :     0.074191
      f0      :     0.004920  f :     0.044368
      f+1     :     0.004439
      f-1     :     0.006987
      f+2     :     0.006489
      f-2     :     0.006310
      f+3     :     0.008598
      f-3     :     0.006625
 64 C s       :     2.778012  s :     2.778012
      pz      :     1.003555  p :     3.000998
      px      :     1.004117
      py      :     0.993326
      dz2     :     0.060410  d :     0.420040
      dxz     :     0.089805
      dyz     :     0.099998
      dx2y2   :     0.066885
      dxy     :     0.102941
      f0      :     0.005498  f :     0.045486
      f+1     :     0.007033
      f-1     :     0.006362
      f+2     :     0.005133
      f-2     :     0.006989
      f+3     :     0.008502
      f-3     :     0.005968
 65 H s       :     0.816069  s :     0.816069
      pz      :     0.012462  p :     0.059062
      px      :     0.030461
      py      :     0.016139
 66 H s       :     0.814945  s :     0.814945
      pz      :     0.037091  p :     0.069016
      px      :     0.016964
      py      :     0.014960
 67 H s       :     0.812716  s :     0.812716
      pz      :     0.024778  p :     0.058586
      px      :     0.011543
      py      :     0.022265
 68 H s       :     0.813345  s :     0.813345
      pz      :     0.017489  p :     0.062877
      px      :     0.030915
      py      :     0.014473
 69 H s       :     0.812185  s :     0.812185
      pz      :     0.016039  p :     0.062733
      px      :     0.023657
      py      :     0.023036
 70 H s       :     0.802459  s :     0.802459
      pz      :     0.032150  p :     0.063880
      px      :     0.017136
      py      :     0.014594
 71 H s       :     0.816323  s :     0.816323
      pz      :     0.012764  p :     0.056094
      px      :     0.032535
      py      :     0.010795
 72 H s       :     0.813806  s :     0.813806
      pz      :     0.034850  p :     0.067665
      px      :     0.015101
      py      :     0.017714
 73 H s       :     0.815464  s :     0.815464
      pz      :     0.025816  p :     0.060963
      px      :     0.017497
      py      :     0.017650
 74 H s       :     0.813484  s :     0.813484
      pz      :     0.018550  p :     0.066866
      px      :     0.021864
      py      :     0.026452
 75 C s       :     2.737867  s :     2.737867
      pz      :     1.005867  p :     3.008728
      px      :     1.002230
      py      :     1.000631
      dz2     :     0.108027  d :     0.458859
      dxz     :     0.076991
      dyz     :     0.064625
      dx2y2   :     0.120625
      dxy     :     0.088590
      f0      :     0.007775  f :     0.052797
      f+1     :     0.005958
      f-1     :     0.004348
      f+2     :     0.008743
      f-2     :     0.006028
      f+3     :     0.009551
      f-3     :     0.010395
 76 C s       :     2.762234  s :     2.762234
      pz      :     1.005400  p :     2.982797
      px      :     0.989896
      py      :     0.987501
      dz2     :     0.048706  d :     0.455336
      dxz     :     0.116477
      dyz     :     0.081033
      dx2y2   :     0.104997
      dxy     :     0.104122
      f0      :     0.005325  f :     0.049310
      f+1     :     0.005301
      f-1     :     0.004423
      f+2     :     0.007031
      f-2     :     0.006514
      f+3     :     0.012724
      f-3     :     0.007991
 77 C s       :     2.762685  s :     2.762685
      pz      :     1.014341  p :     3.008303
      px      :     0.992413
      py      :     1.001549
      dz2     :     0.100308  d :     0.431879
      dxz     :     0.064321
      dyz     :     0.061391
      dx2y2   :     0.097408
      dxy     :     0.108451
      f0      :     0.007231  f :     0.049532
      f+1     :     0.006458
      f-1     :     0.003798
      f+2     :     0.007830
      f-2     :     0.005164
      f+3     :     0.008995
      f-3     :     0.010055
 78 C s       :     2.781602  s :     2.781602
      pz      :     1.016143  p :     2.999065
      px      :     0.999560
      py      :     0.983363
      dz2     :     0.072480  d :     0.402303
      dxz     :     0.070111
      dyz     :     0.076719
      dx2y2   :     0.077543
      dxy     :     0.105450
      f0      :     0.004325  f :     0.044749
      f+1     :     0.008014
      f-1     :     0.003959
      f+2     :     0.005194
      f-2     :     0.007258
      f+3     :     0.007330
      f-3     :     0.008669
 79 C s       :     2.771451  s :     2.771451
      pz      :     0.999955  p :     2.991136
      px      :     1.007073
      py      :     0.984107
      dz2     :     0.092979  d :     0.418342
      dxz     :     0.051319
      dyz     :     0.075450
      dx2y2   :     0.116816
      dxy     :     0.081778
      f0      :     0.005235  f :     0.046839
      f+1     :     0.003394
      f-1     :     0.007366
      f+2     :     0.007630
      f-2     :     0.006560
      f+3     :     0.008691
      f-3     :     0.007963
 80 H s       :     0.811655  s :     0.811655
      pz      :     0.022660  p :     0.077272
      px      :     0.019408
      py      :     0.035204
 81 H s       :     0.804105  s :     0.804105
      pz      :     0.036058  p :     0.068997
      px      :     0.017252
      py      :     0.015687
 82 H s       :     0.817284  s :     0.817284
      pz      :     0.028576  p :     0.061713
      px      :     0.017861
      py      :     0.015277
 83 H s       :     0.820361  s :     0.820361
      pz      :     0.028502  p :     0.069345
      px      :     0.023233
      py      :     0.017610
 84 H s       :     0.800361  s :     0.800361
      pz      :     0.037749  p :     0.075082
      px      :     0.017380
      py      :     0.019953
 85 H s       :     0.803568  s :     0.803568
      pz      :     0.014707  p :     0.060974
      px      :     0.029020
      py      :     0.017247
 86 H s       :     0.809767  s :     0.809767
      pz      :     0.021187  p :     0.061368
      px      :     0.018990
      py      :     0.021191
 87 H s       :     0.812684  s :     0.812684
      pz      :     0.034381  p :     0.068268
      px      :     0.016723
      py      :     0.017165
 88 H s       :     0.812882  s :     0.812882
      pz      :     0.020674  p :     0.071710
      px      :     0.035134
      py      :     0.015902
 89 H s       :     0.809359  s :     0.809359
      pz      :     0.030803  p :     0.055832
      px      :     0.011268
      py      :     0.013760


                      *****************************
                      * 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      6.1927     6.0000    -0.1927     3.9965     3.6624     0.3342
  1 C      6.1102     6.0000    -0.1102     4.0334     3.7137     0.3198
  2 C      6.2046     6.0000    -0.2046     4.0087     3.6810     0.3277
  3 C      6.2014     6.0000    -0.2014     3.9824     3.6430     0.3394
  4 C      6.2270     6.0000    -0.2270     3.9742     3.6225     0.3517
  5 H      0.9048     1.0000     0.0952     0.9803     0.9274     0.0529
  6 H      0.9128     1.0000     0.0872     0.9751     0.9221     0.0529
  7 H      0.8943     1.0000     0.1057     0.9809     0.9320     0.0489
  8 H      0.9059     1.0000     0.0941     0.9795     0.9239     0.0555
  9 H      0.9170     1.0000     0.0830     0.9806     0.9244     0.0562
 10 H      0.8985     1.0000     0.1015     0.9779     0.9263     0.0516
 11 H      0.9035     1.0000     0.0965     0.9757     0.9217     0.0539
 12 H      0.9108     1.0000     0.0892     0.9824     0.9276     0.0548
 13 H      0.9194     1.0000     0.0806     0.9840     0.9290     0.0550
 14 H      0.8832     1.0000     0.1168     0.9707     0.9198     0.0509
 15 C      6.1406     6.0000    -0.1406     3.9917     3.6754     0.3163
 16 C      6.1981     6.0000    -0.1981     4.0585     3.7387     0.3198
 17 C      6.0848     6.0000    -0.0848     3.9983     3.6783     0.3200
 18 C      6.1772     6.0000    -0.1772     4.0084     3.6801     0.3282
 19 C      6.2127     6.0000    -0.2127     4.0293     3.7036     0.3257
 20 H      0.9072     1.0000     0.0928     0.9816     0.9283     0.0533
 21 H      0.9186     1.0000     0.0814     0.9844     0.9339     0.0506
 22 H      0.9253     1.0000     0.0747     0.9868     0.9340     0.0527
 23 H      0.9087     1.0000     0.0913     0.9836     0.9328     0.0508
 24 H      0.9614     1.0000     0.0386     1.0244     0.9678     0.0567
 25 H      0.9189     1.0000     0.0811     0.9947     0.9442     0.0505
 26 H      0.9327     1.0000     0.0673     0.9792     0.9249     0.0543
 27 H      0.9117     1.0000     0.0883     0.9832     0.9309     0.0523
 28 H      0.9079     1.0000     0.0921     0.9709     0.9179     0.0530
 29 H      0.8987     1.0000     0.1013     0.9810     0.9314     0.0496
 30 C      6.1871     6.0000    -0.1871     4.0002     3.6716     0.3286
 31 C      6.1831     6.0000    -0.1831     3.9777     3.6519     0.3258
 32 C      6.1690     6.0000    -0.1690     3.9776     3.6526     0.3250
 33 C      6.1863     6.0000    -0.1863     4.0118     3.6870     0.3248
 34 C      6.1726     6.0000    -0.1726     3.9818     3.6576     0.3242
 35 H      0.9051     1.0000     0.0949     0.9851     0.9329     0.0522
 36 H      0.9050     1.0000     0.0950     0.9779     0.9229     0.0551
 37 H      0.8961     1.0000     0.1039     0.9835     0.9339     0.0496
 38 H      0.9202     1.0000     0.0798     0.9805     0.9260     0.0544
 39 H      0.9107     1.0000     0.0893     0.9829     0.9305     0.0524
 40 H      0.9326     1.0000     0.0674     1.0027     0.9493     0.0533
 41 H      0.9048     1.0000     0.0952     0.9811     0.9290     0.0521
 42 H      0.9150     1.0000     0.0850     0.9863     0.9341     0.0522
 43 H      0.9067     1.0000     0.0933     0.9804     0.9294     0.0510
 44 H      0.9010     1.0000     0.0990     0.9789     0.9243     0.0546
 45 C      6.1488     6.0000    -0.1488     3.9753     3.6534     0.3219
 46 C      6.1992     6.0000    -0.1992     4.0127     3.6958     0.3169
 47 C      6.1285     6.0000    -0.1285     4.0069     3.6912     0.3157
 48 C      6.1769     6.0000    -0.1769     3.9967     3.6839     0.3127
 49 C      6.1718     6.0000    -0.1718     4.0139     3.6960     0.3180
 50 H      0.9249     1.0000     0.0751     0.9931     0.9387     0.0545
 51 H      0.9371     1.0000     0.0629     1.0097     0.9544     0.0553
 52 H      0.9187     1.0000     0.0813     0.9859     0.9342     0.0517
 53 H      0.9097     1.0000     0.0903     0.9794     0.9274     0.0520
 54 H      0.9067     1.0000     0.0933     0.9845     0.9337     0.0508
 55 H      0.9226     1.0000     0.0774     0.9887     0.9367     0.0520
 56 H      0.9247     1.0000     0.0753     0.9861     0.9338     0.0523
 57 H      0.9118     1.0000     0.0882     0.9825     0.9332     0.0493
 58 H      0.9063     1.0000     0.0937     0.9833     0.9322     0.0510
 59 H      0.9156     1.0000     0.0844     0.9848     0.9314     0.0534
 60 C      6.1548     6.0000    -0.1548     3.9745     3.6554     0.3191
 61 C      6.2340     6.0000    -0.2340     4.0359     3.7076     0.3282
 62 C      6.1071     6.0000    -0.1071     3.9416     3.6230     0.3185
 63 C      6.2076     6.0000    -0.2076     4.0330     3.7069     0.3262
 64 C      6.1728     6.0000    -0.1728     3.9876     3.6657     0.3219
 65 H      0.9199     1.0000     0.0801     0.9856     0.9314     0.0542
 66 H      0.9137     1.0000     0.0863     0.9845     0.9338     0.0507
 67 H      0.9101     1.0000     0.0899     0.9833     0.9284     0.0550
 68 H      0.8989     1.0000     0.1011     0.9788     0.9269     0.0519
 69 H      0.9248     1.0000     0.0752     0.9934     0.9374     0.0560
 70 H      0.9241     1.0000     0.0759     0.9964     0.9435     0.0529
 71 H      0.9093     1.0000     0.0907     0.9831     0.9276     0.0555
 72 H      0.8990     1.0000     0.1010     0.9825     0.9323     0.0502
 73 H      0.9151     1.0000     0.0849     0.9856     0.9317     0.0538
 74 H      0.9106     1.0000     0.0894     0.9850     0.9337     0.0513
 75 C      6.1524     6.0000    -0.1524     4.0254     3.7190     0.3064
 76 C      6.1900     6.0000    -0.1900     4.0056     3.6850     0.3206
 77 C      6.1143     6.0000    -0.1143     3.9778     3.6575     0.3203
 78 C      6.1981     6.0000    -0.1981     4.0638     3.7404     0.3234
 79 C      6.1403     6.0000    -0.1403     4.0279     3.7102     0.3177
 80 H      0.9177     1.0000     0.0823     0.9934     0.9463     0.0471
 81 H      0.9269     1.0000     0.0731     0.9876     0.9369     0.0507
 82 H      0.9242     1.0000     0.0758     0.9878     0.9348     0.0530
 83 H      0.9253     1.0000     0.0747     0.9852     0.9343     0.0509
 84 H      0.9408     1.0000     0.0592     0.9955     0.9448     0.0507
 85 H      0.9331     1.0000     0.0669     0.9959     0.9423     0.0535
 86 H      0.9103     1.0000     0.0897     0.9854     0.9330     0.0524
 87 H      0.9092     1.0000     0.0908     0.9900     0.9400     0.0501
 88 H      0.9096     1.0000     0.0904     0.9907     0.9422     0.0485
 89 H      0.9169     1.0000     0.0831     0.9857     0.9312     0.0545

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9169 B(  0-C ,  4-C ) :   0.8849 B(  0-C ,  5-H ) :   0.9564 
B(  0-C ,  6-H ) :   0.9444 B(  1-C ,  2-C ) :   0.9314 B(  1-C ,  7-H ) :   0.9411 
B(  1-C ,  8-H ) :   0.9357 B(  2-C ,  3-C ) :   0.8984 B(  2-C ,  9-H ) :   0.9467 
B(  2-C , 10-H ) :   0.9538 B(  3-C ,  4-C ) :   0.9031 B(  3-C , 11-H ) :   0.9430 
B(  3-C , 12-H ) :   0.9499 B(  4-C , 13-H ) :   0.9458 B(  4-C , 14-H ) :   0.9367 
B( 15-C , 16-C ) :   0.9178 B( 15-C , 19-C ) :   0.9049 B( 15-C , 20-H ) :   0.9453 
B( 15-C , 21-H ) :   0.9671 B( 16-C , 17-C ) :   0.9241 B( 16-C , 22-H ) :   0.9604 
B( 16-C , 23-H ) :   0.9499 B( 17-C , 18-C ) :   0.9102 B( 17-C , 24-H ) :   0.9497 
B( 17-C , 25-H ) :   0.9525 B( 18-C , 19-C ) :   0.9115 B( 18-C , 26-H ) :   0.9494 
B( 18-C , 27-H ) :   0.9472 B( 19-C , 28-H ) :   0.9452 B( 19-C , 29-H ) :   0.9450 
B( 30-C , 31-C ) :   0.9003 B( 30-C , 34-C ) :   0.9066 B( 30-C , 35-H ) :   0.9499 
B( 30-C , 36-H ) :   0.9431 B( 31-C , 32-C ) :   0.8939 B( 31-C , 37-H ) :   0.9457 
B( 31-C , 38-H ) :   0.9597 B( 32-C , 33-C ) :   0.9033 B( 32-C , 39-H ) :   0.9469 
B( 32-C , 40-H ) :   0.9543 B( 33-C , 34-C ) :   0.9101 B( 33-C , 41-H ) :   0.9490 
B( 33-C , 42-H ) :   0.9534 B( 34-C , 43-H ) :   0.9527 B( 34-C , 44-H ) :   0.9405 
B( 45-C , 46-C ) :   0.8959 B( 45-C , 49-C ) :   0.9059 B( 45-C , 50-H ) :   0.9548 
B( 45-C , 51-H ) :   0.9510 B( 46-C , 47-C ) :   0.9174 B( 46-C , 52-H ) :   0.9520 
B( 46-C , 53-H ) :   0.9523 B( 47-C , 48-C ) :   0.9066 B( 47-C , 54-H ) :   0.9518 
B( 47-C , 55-H ) :   0.9500 B( 48-C , 49-C ) :   0.9055 B( 48-C , 56-H ) :   0.9613 
B( 48-C , 57-H ) :   0.9584 B( 49-C , 58-H ) :   0.9501 B( 49-C , 59-H ) :   0.9554 
B( 60-C , 61-C ) :   0.9117 B( 60-C , 64-C ) :   0.8970 B( 60-C , 65-H ) :   0.9529 
B( 60-C , 66-H ) :   0.9547 B( 61-C , 62-C ) :   0.9037 B( 61-C , 67-H ) :   0.9503 
B( 61-C , 68-H ) :   0.9494 B( 62-C , 63-C ) :   0.8927 B( 62-C , 69-H ) :   0.9431 
B( 62-C , 70-H ) :   0.9541 B( 63-C , 64-C ) :   0.9131 B( 63-C , 71-H ) :   0.9473 
B( 63-C , 72-H ) :   0.9544 B( 64-C , 73-H ) :   0.9524 B( 64-C , 74-H ) :   0.9544 
B( 75-C , 76-C ) :   0.9072 B( 75-C , 79-C ) :   0.9234 B( 75-C , 80-H ) :   0.9556 
B( 75-C , 81-H ) :   0.9563 B( 76-C , 77-C ) :   0.8978 B( 76-C , 82-H ) :   0.9578 
B( 76-C , 83-H ) :   0.9558 B( 77-C , 78-C ) :   0.9157 B( 77-C , 84-H ) :   0.9561 
B( 77-C , 85-H ) :   0.9311 B( 78-C , 79-C ) :   0.9290 B( 78-C , 86-H ) :   0.9489 
B( 78-C , 87-H ) :   0.9488 B( 79-C , 88-H ) :   0.9534 B( 79-C , 89-H ) :   0.9422 



                *******************************************
                * 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 :   -0.240813
   1 C :   -0.158527
   2 C :   -0.250454
   3 C :   -0.242232
   4 C :   -0.272947
   5 H :    0.124663
   6 H :    0.109909
   7 H :    0.124192
   8 H :    0.113179
   9 H :    0.107570
  10 H :    0.126067
  11 H :    0.118822
  12 H :    0.111477
  13 H :    0.102698
  14 H :    0.139294
  15 C :   -0.196292
  16 C :   -0.238754
  17 C :   -0.153445
  18 C :   -0.223076
  19 C :   -0.262442
  20 H :    0.114447
  21 H :    0.107998
  22 H :    0.100824
  23 H :    0.113073
  24 H :    0.077049
  25 H :    0.106670
  26 H :    0.091296
  27 H :    0.112656
  28 H :    0.115560
  29 H :    0.130246
  30 C :   -0.225389
  31 C :   -0.240616
  32 C :   -0.219887
  33 C :   -0.230062
  34 C :   -0.229976
  35 H :    0.119310
  36 H :    0.115520
  37 H :    0.125707
  38 H :    0.109824
  39 H :    0.112971
  40 H :    0.096782
  41 H :    0.117498
  42 H :    0.111120
  43 H :    0.117017
  44 H :    0.122550
  45 C :   -0.210364
  46 C :   -0.251898
  47 C :   -0.186204
  48 C :   -0.225674
  49 C :   -0.219199
  50 H :    0.101187
  51 H :    0.099303
  52 H :    0.109720
  53 H :    0.115687
  54 H :    0.117180
  55 H :    0.104269
  56 H :    0.102735
  57 H :    0.113944
  58 H :    0.117486
  59 H :    0.110006
  60 C :   -0.207397
  61 C :   -0.270932
  62 C :   -0.173689
  63 C :   -0.251602
  64 C :   -0.221751
  65 H :    0.106054
  66 H :    0.111985
  67 H :    0.116476
  68 H :    0.123711
  69 H :    0.099123
  70 H :    0.102851
  71 H :    0.115305
  72 H :    0.124208
  73 H :    0.109967
  74 H :    0.113469
  75 C :   -0.205649
  76 C :   -0.239450
  77 C :   -0.183558
  78 C :   -0.230692
  79 C :   -0.189517
  80 H :    0.109430
  81 H :    0.098927
  82 H :    0.105014
  83 H :    0.101060
  84 H :    0.089652
  85 H :    0.098771
  86 H :    0.110040
  87 H :    0.111343
  88 H :    0.111867
  89 H :    0.105722
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.259545
   1 C :   -0.258989
   2 C :   -0.297298
   3 C :   -0.266637
   4 C :   -0.246775
   5 H :    0.136853
   6 H :    0.122156
   7 H :    0.125621
   8 H :    0.151762
   9 H :    0.139341
  10 H :    0.131705
  11 H :    0.125249
  12 H :    0.132881
  13 H :    0.128294
  14 H :    0.119877
  15 C :   -0.276896
  16 C :   -0.264991
  17 C :   -0.259172
  18 C :   -0.261038
  19 C :   -0.273426
  20 H :    0.136575
  21 H :    0.134025
  22 H :    0.135321
  23 H :    0.129507
  24 H :    0.142298
  25 H :    0.131236
  26 H :    0.117616
  27 H :    0.134974
  28 H :    0.141839
  29 H :    0.131160
  30 C :   -0.259026
  31 C :   -0.276010
  32 C :   -0.246589
  33 C :   -0.257468
  34 C :   -0.280351
  35 H :    0.132068
  36 H :    0.139077
  37 H :    0.125594
  38 H :    0.133862
  39 H :    0.130287
  40 H :    0.115140
  41 H :    0.133291
  42 H :    0.127970
  43 H :    0.132950
  44 H :    0.139111
  45 C :   -0.262729
  46 C :   -0.278190
  47 C :   -0.262834
  48 C :   -0.267442
  49 C :   -0.261254
  50 H :    0.137699
  51 H :    0.134154
  52 H :    0.129513
  53 H :    0.140592
  54 H :    0.132260
  55 H :    0.139294
  56 H :    0.134048
  57 H :    0.123690
  58 H :    0.131412
  59 H :    0.138214
  60 C :   -0.270629
  61 C :   -0.272122
  62 C :   -0.271346
  63 C :   -0.259193
  64 C :   -0.264359
  65 H :    0.136185
  66 H :    0.124790
  67 H :    0.140519
  68 H :    0.133430
  69 H :    0.134068
  70 H :    0.143671
  71 H :    0.139385
  72 H :    0.127605
  73 H :    0.134249
  74 H :    0.128906
  75 C :   -0.276651
  76 C :   -0.268953
  77 C :   -0.271133
  78 C :   -0.246957
  79 C :   -0.247119
  80 H :    0.119526
  81 H :    0.136131
  82 H :    0.132199
  83 H :    0.119652
  84 H :    0.132710
  85 H :    0.146099
  86 H :    0.139291
  87 H :    0.127648
  88 H :    0.123973
  89 H :    0.146568

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.787563  s :     2.787563
      pz      :     1.006562  p :     3.037713
      px      :     1.005729
      py      :     1.025422
      dz2     :     0.091054  d :     0.392283
      dxz     :     0.094497
      dyz     :     0.087465
      dx2y2   :     0.067316
      dxy     :     0.051952
      f0      :     0.007223  f :     0.041986
      f+1     :     0.008314
      f-1     :     0.007254
      f+2     :     0.005517
      f-2     :     0.005324
      f+3     :     0.002985
      f-3     :     0.005368
  1 C s       :     2.782119  s :     2.782119
      pz      :     1.000573  p :     3.027617
      px      :     1.005867
      py      :     1.021177
      dz2     :     0.094254  d :     0.402858
      dxz     :     0.082874
      dyz     :     0.087910
      dx2y2   :     0.080231
      dxy     :     0.057590
      f0      :     0.007714  f :     0.046394
      f+1     :     0.009740
      f-1     :     0.007651
      f+2     :     0.004998
      f-2     :     0.005389
      f+3     :     0.004500
      f-3     :     0.006402
  2 C s       :     2.775777  s :     2.775777
      pz      :     0.995372  p :     3.032372
      px      :     1.015211
      py      :     1.021789
      dz2     :     0.081018  d :     0.441441
      dxz     :     0.110072
      dyz     :     0.083790
      dx2y2   :     0.087239
      dxy     :     0.079322
      f0      :     0.007087  f :     0.047708
      f+1     :     0.008915
      f-1     :     0.005007
      f+2     :     0.006382
      f-2     :     0.007874
      f+3     :     0.007512
      f-3     :     0.004931
  3 C s       :     2.809189  s :     2.809189
      pz      :     0.986278  p :     3.020697
      px      :     1.010099
      py      :     1.024320
      dz2     :     0.108550  d :     0.395219
      dxz     :     0.089393
      dyz     :     0.058749
      dx2y2   :     0.068404
      dxy     :     0.070123
      f0      :     0.006004  f :     0.041532
      f+1     :     0.007769
      f-1     :     0.007500
      f+2     :     0.006290
      f-2     :     0.006859
      f+3     :     0.002166
      f-3     :     0.004943
  4 C s       :     2.826560  s :     2.826560
      pz      :     1.005592  p :     3.041053
      px      :     1.007175
      py      :     1.028286
      dz2     :     0.053076  d :     0.343156
      dxz     :     0.082443
      dyz     :     0.079283
      dx2y2   :     0.063037
      dxy     :     0.065317
      f0      :     0.007317  f :     0.036006
      f+1     :     0.006022
      f-1     :     0.003471
      f+2     :     0.004466
      f-2     :     0.005810
      f+3     :     0.005305
      f-3     :     0.003615
  5 H s       :     0.798457  s :     0.798457
      pz      :     0.016636  p :     0.064690
      px      :     0.029624
      py      :     0.018430
  6 H s       :     0.803861  s :     0.803861
      pz      :     0.020310  p :     0.073983
      px      :     0.017155
      py      :     0.036518
  7 H s       :     0.803804  s :     0.803804
      pz      :     0.019274  p :     0.070575
      px      :     0.016348
      py      :     0.034953
  8 H s       :     0.793275  s :     0.793275
      pz      :     0.012378  p :     0.054963
      px      :     0.026715
      py      :     0.015870
  9 H s       :     0.802246  s :     0.802246
      pz      :     0.024466  p :     0.058413
      px      :     0.018780
      py      :     0.015166
 10 H s       :     0.799959  s :     0.799959
      pz      :     0.019082  p :     0.068336
      px      :     0.016077
      py      :     0.033176
 11 H s       :     0.812540  s :     0.812540
      pz      :     0.012845  p :     0.062210
      px      :     0.030580
      py      :     0.018786
 12 H s       :     0.806795  s :     0.806795
      pz      :     0.012908  p :     0.060324
      px      :     0.013341
      py      :     0.034076
 13 H s       :     0.805730  s :     0.805730
      pz      :     0.020860  p :     0.065976
      px      :     0.023733
      py      :     0.021383
 14 H s       :     0.811955  s :     0.811955
      pz      :     0.019927  p :     0.068168
      px      :     0.014782
      py      :     0.033460
 15 C s       :     2.757683  s :     2.757683
      pz      :     1.008982  p :     3.020402
      px      :     0.989565
      py      :     1.021855
      dz2     :     0.107085  d :     0.446963
      dxz     :     0.104171
      dyz     :     0.088097
      dx2y2   :     0.052297
      dxy     :     0.095314
      f0      :     0.009255  f :     0.051847
      f+1     :     0.011009
      f-1     :     0.005225
      f+2     :     0.010889
      f-2     :     0.006072
      f+3     :     0.005044
      f-3     :     0.004354
 16 C s       :     2.767170  s :     2.767170
      pz      :     1.000478  p :     3.013311
      px      :     0.997797
      py      :     1.015036
      dz2     :     0.089769  d :     0.434548
      dxz     :     0.092597
      dyz     :     0.069870
      dx2y2   :     0.106981
      dxy     :     0.075331
      f0      :     0.004740  f :     0.049962
      f+1     :     0.010938
      f-1     :     0.005761
      f+2     :     0.006669
      f-2     :     0.007685
      f+3     :     0.005134
      f-3     :     0.009035
 17 C s       :     2.773190  s :     2.773190
      pz      :     0.994167  p :     3.020661
      px      :     1.010319
      py      :     1.016175
      dz2     :     0.102724  d :     0.417314
      dxz     :     0.095291
      dyz     :     0.073844
      dx2y2   :     0.044593
      dxy     :     0.100862
      f0      :     0.006469  f :     0.048007
      f+1     :     0.011581
      f-1     :     0.006806
      f+2     :     0.006941
      f-2     :     0.006131
      f+3     :     0.006899
      f-3     :     0.003181
 18 C s       :     2.772618  s :     2.772618
      pz      :     1.007124  p :     3.025242
      px      :     0.994887
      py      :     1.023230
      dz2     :     0.077548  d :     0.417335
      dxz     :     0.110568
      dyz     :     0.076335
      dx2y2   :     0.082379
      dxy     :     0.070505
      f0      :     0.010393  f :     0.045844
      f+1     :     0.007651
      f-1     :     0.004798
      f+2     :     0.006015
      f-2     :     0.005667
      f+3     :     0.005588
      f-3     :     0.005732
 19 C s       :     2.762293  s :     2.762293
      pz      :     1.019435  p :     3.027955
      px      :     0.996172
      py      :     1.012348
      dz2     :     0.101558  d :     0.433067
      dxz     :     0.111196
      dyz     :     0.062295
      dx2y2   :     0.100488
      dxy     :     0.057530
      f0      :     0.008486  f :     0.050111
      f+1     :     0.008249
      f-1     :     0.008420
      f+2     :     0.005379
      f-2     :     0.007369
      f+3     :     0.004920
      f-3     :     0.007290
 20 H s       :     0.803376  s :     0.803376
      pz      :     0.012244  p :     0.060049
      px      :     0.025507
      py      :     0.022298
 21 H s       :     0.794895  s :     0.794895
      pz      :     0.021955  p :     0.071079
      px      :     0.019161
      py      :     0.029964
 22 H s       :     0.798457  s :     0.798457
      pz      :     0.028707  p :     0.066221
      px      :     0.015578
      py      :     0.021935
 23 H s       :     0.805034  s :     0.805034
      pz      :     0.016049  p :     0.065459
      px      :     0.014066
      py      :     0.035344
 24 H s       :     0.796225  s :     0.796225
      pz      :     0.015180  p :     0.061477
      px      :     0.017462
      py      :     0.028836
 25 H s       :     0.797198  s :     0.797198
      pz      :     0.017427  p :     0.071567
      px      :     0.023064
      py      :     0.031075
 26 H s       :     0.809206  s :     0.809206
      pz      :     0.022190  p :     0.073178
      px      :     0.026351
      py      :     0.024637
 27 H s       :     0.799001  s :     0.799001
      pz      :     0.018167  p :     0.066024
      px      :     0.014064
      py      :     0.033793
 28 H s       :     0.796498  s :     0.796498
      pz      :     0.013022  p :     0.061663
      px      :     0.013451
      py      :     0.035189
 29 H s       :     0.799445  s :     0.799445
      pz      :     0.029720  p :     0.069395
      px      :     0.021168
      py      :     0.018507
 30 C s       :     2.800641  s :     2.800641
      pz      :     0.992299  p :     3.018951
      px      :     0.996825
      py      :     1.029827
      dz2     :     0.102074  d :     0.397239
      dxz     :     0.094975
      dyz     :     0.067144
      dx2y2   :     0.046595
      dxy     :     0.086452
      f0      :     0.006097  f :     0.042195
      f+1     :     0.009327
      f-1     :     0.007722
      f+2     :     0.005524
      f-2     :     0.005712
      f+3     :     0.004004
      f-3     :     0.003809
 31 C s       :     2.778349  s :     2.778349
      pz      :     0.995076  p :     3.040301
      px      :     1.015316
      py      :     1.029910
      dz2     :     0.082794  d :     0.412584
      dxz     :     0.107841
      dyz     :     0.078723
      dx2y2   :     0.085537
      dxy     :     0.057689
      f0      :     0.009592  f :     0.044775
      f+1     :     0.006741
      f-1     :     0.005999
      f+2     :     0.005778
      f-2     :     0.005637
      f+3     :     0.005866
      f-3     :     0.005162
 32 C s       :     2.786483  s :     2.786483
      pz      :     0.983938  p :     3.033831
      px      :     1.011649
      py      :     1.038244
      dz2     :     0.068040  d :     0.384788
      dxz     :     0.102866
      dyz     :     0.070107
      dx2y2   :     0.083012
      dxy     :     0.060764
      f0      :     0.008283  f :     0.041487
      f+1     :     0.005708
      f-1     :     0.004370
      f+2     :     0.005271
      f-2     :     0.006405
      f+3     :     0.006446
      f-3     :     0.005003
 33 C s       :     2.789426  s :     2.789426
      pz      :     0.981886  p :     3.027482
      px      :     1.012079
      py      :     1.033517
      dz2     :     0.107053  d :     0.396888
      dxz     :     0.080184
      dyz     :     0.068220
      dx2y2   :     0.076440
      dxy     :     0.064991
      f0      :     0.006167  f :     0.043671
      f+1     :     0.009867
      f-1     :     0.006262
      f+2     :     0.007110
      f-2     :     0.005639
      f+3     :     0.002799
      f-3     :     0.005828
 34 C s       :     2.786273  s :     2.786273
      pz      :     1.001971  p :     3.033003
      px      :     1.004998
      py      :     1.026034
      dz2     :     0.063933  d :     0.415031
      dxz     :     0.097481
      dyz     :     0.101126
      dx2y2   :     0.074431
      dxy     :     0.078060
      f0      :     0.006224  f :     0.046044
      f+1     :     0.009976
      f-1     :     0.004464
      f+2     :     0.006868
      f-2     :     0.006327
      f+3     :     0.007854
      f-3     :     0.004331
 35 H s       :     0.803429  s :     0.803429
      pz      :     0.014457  p :     0.064503
      px      :     0.016574
      py      :     0.033472
 36 H s       :     0.804399  s :     0.804399
      pz      :     0.012263  p :     0.056524
      px      :     0.023345
      py      :     0.020915
 37 H s       :     0.804213  s :     0.804213
      pz      :     0.024626  p :     0.070193
      px      :     0.026353
      py      :     0.019213
 38 H s       :     0.801888  s :     0.801888
      pz      :     0.016579  p :     0.064250
      px      :     0.014763
      py      :     0.032907
 39 H s       :     0.804738  s :     0.804738
      pz      :     0.017684  p :     0.064974
      px      :     0.014962
      py      :     0.032328
 40 H s       :     0.809130  s :     0.809130
      pz      :     0.026009  p :     0.075730
      px      :     0.027970
      py      :     0.021752
 41 H s       :     0.803371  s :     0.803371
      pz      :     0.015391  p :     0.063338
      px      :     0.014156
      py      :     0.033790
 42 H s       :     0.805434  s :     0.805434
      pz      :     0.014716  p :     0.066596
      px      :     0.031950
      py      :     0.019929
 43 H s       :     0.800222  s :     0.800222
      pz      :     0.024850  p :     0.066828
      px      :     0.016383
      py      :     0.025595
 44 H s       :     0.803981  s :     0.803981
      pz      :     0.017543  p :     0.056908
      px      :     0.014415
      py      :     0.024950
 45 C s       :     2.778239  s :     2.778239
      pz      :     1.020819  p :     3.018759
      px      :     1.001958
      py      :     0.995982
      dz2     :     0.085146  d :     0.419284
      dxz     :     0.084345
      dyz     :     0.059776
      dx2y2   :     0.101507
      dxy     :     0.088510
      f0      :     0.005153  f :     0.046447
      f+1     :     0.007829
      f-1     :     0.003986
      f+2     :     0.005841
      f-2     :     0.007882
      f+3     :     0.009419
      f-3     :     0.006338
 46 C s       :     2.759171  s :     2.759171
      pz      :     1.012952  p :     3.025771
      px      :     1.000486
      py      :     1.012334
      dz2     :     0.072590  d :     0.442161
      dxz     :     0.065578
      dyz     :     0.110218
      dx2y2   :     0.111748
      dxy     :     0.082027
      f0      :     0.005034  f :     0.051087
      f+1     :     0.005044
      f-1     :     0.009639
      f+2     :     0.008124
      f-2     :     0.005002
      f+3     :     0.010568
      f-3     :     0.007676
 47 C s       :     2.763558  s :     2.763558
      pz      :     1.015875  p :     3.017046
      px      :     0.993875
      py      :     1.007296
      dz2     :     0.094578  d :     0.431268
      dxz     :     0.056078
      dyz     :     0.066505
      dx2y2   :     0.097837
      dxy     :     0.116270
      f0      :     0.007715  f :     0.050962
      f+1     :     0.004093
      f-1     :     0.003795
      f+2     :     0.009129
      f-2     :     0.007020
      f+3     :     0.009594
      f-3     :     0.009616
 48 C s       :     2.755574  s :     2.755574
      pz      :     1.029274  p :     3.024105
      px      :     0.992300
      py      :     1.002531
      dz2     :     0.060274  d :     0.437919
      dxz     :     0.104965
      dyz     :     0.076138
      dx2y2   :     0.115111
      dxy     :     0.081432
      f0      :     0.005368  f :     0.049844
      f+1     :     0.008252
      f-1     :     0.005258
      f+2     :     0.008329
      f-2     :     0.004755
      f+3     :     0.007435
      f-3     :     0.010448
 49 C s       :     2.773388  s :     2.773388
      pz      :     1.022495  p :     3.021339
      px      :     0.990764
      py      :     1.008079
      dz2     :     0.084791  d :     0.418396
      dxz     :     0.070283
      dyz     :     0.075215
      dx2y2   :     0.084652
      dxy     :     0.103455
      f0      :     0.004845  f :     0.048131
      f+1     :     0.004315
      f-1     :     0.007793
      f+2     :     0.005236
      f-2     :     0.009163
      f+3     :     0.007131
      f-3     :     0.009647
 50 H s       :     0.799650  s :     0.799650
      pz      :     0.016758  p :     0.062651
      px      :     0.014783
      py      :     0.031110
 51 H s       :     0.800838  s :     0.800838
      pz      :     0.032898  p :     0.065007
      px      :     0.016518
      py      :     0.015591
 52 H s       :     0.801120  s :     0.801120
      pz      :     0.019298  p :     0.069367
      px      :     0.033882
      py      :     0.016187
 53 H s       :     0.796415  s :     0.796415
      pz      :     0.027793  p :     0.062992
      px      :     0.014008
      py      :     0.021191
 54 H s       :     0.802988  s :     0.802988
      pz      :     0.017209  p :     0.064752
      px      :     0.020286
      py      :     0.027257
 55 H s       :     0.794234  s :     0.794234
      pz      :     0.036024  p :     0.066473
      px      :     0.016075
      py      :     0.014374
 56 H s       :     0.796092  s :     0.796092
      pz      :     0.020963  p :     0.069860
      px      :     0.017232
      py      :     0.031666
 57 H s       :     0.802727  s :     0.802727
      pz      :     0.027729  p :     0.073583
      px      :     0.027451
      py      :     0.018402
 58 H s       :     0.802611  s :     0.802611
      pz      :     0.033450  p :     0.065977
      px      :     0.016059
      py      :     0.016468
 59 H s       :     0.801280  s :     0.801280
      pz      :     0.016614  p :     0.060505
      px      :     0.027005
      py      :     0.016886
 60 C s       :     2.779510  s :     2.779510
      pz      :     1.019982  p :     3.023323
      px      :     1.005402
      py      :     0.997939
      dz2     :     0.110826  d :     0.420804
      dxz     :     0.040132
      dyz     :     0.079747
      dx2y2   :     0.092544
      dxy     :     0.097555
      f0      :     0.004831  f :     0.046991
      f+1     :     0.005137
      f-1     :     0.006649
      f+2     :     0.007560
      f-2     :     0.008183
      f+3     :     0.006190
      f-3     :     0.008441
 61 C s       :     2.785593  s :     2.785593
      pz      :     1.013798  p :     3.024081
      px      :     1.007527
      py      :     1.002756
      dz2     :     0.062951  d :     0.416431
      dxz     :     0.081385
      dyz     :     0.101263
      dx2y2   :     0.101721
      dxy     :     0.069112
      f0      :     0.005629  f :     0.046016
      f+1     :     0.005361
      f-1     :     0.007929
      f+2     :     0.006510
      f-2     :     0.005563
      f+3     :     0.007346
      f-3     :     0.007679
 62 C s       :     2.778248  s :     2.778248
      pz      :     1.018871  p :     3.030413
      px      :     1.008830
      py      :     1.002713
      dz2     :     0.077812  d :     0.415836
      dxz     :     0.070377
      dyz     :     0.072936
      dx2y2   :     0.082839
      dxy     :     0.111873
      f0      :     0.004763  f :     0.046849
      f+1     :     0.007491
      f-1     :     0.004480
      f+2     :     0.007107
      f-2     :     0.007307
      f+3     :     0.006575
      f-3     :     0.009126
 63 C s       :     2.787640  s :     2.787640
      pz      :     1.024657  p :     3.026786
      px      :     1.000813
      py      :     1.001317
      dz2     :     0.085929  d :     0.400625
      dxz     :     0.042294
      dyz     :     0.090422
      dx2y2   :     0.108698
      dxy     :     0.073282
      f0      :     0.004878  f :     0.044142
      f+1     :     0.004442
      f-1     :     0.006831
      f+2     :     0.006514
      f-2     :     0.006301
      f+3     :     0.008463
      f-3     :     0.006713
 64 C s       :     2.783796  s :     2.783796
      pz      :     1.013086  p :     3.025068
      px      :     1.011074
      py      :     1.000908
      dz2     :     0.061341  d :     0.410282
      dxz     :     0.085392
      dyz     :     0.096553
      dx2y2   :     0.067973
      dxy     :     0.099023
      f0      :     0.005460  f :     0.045213
      f+1     :     0.006997
      f-1     :     0.006372
      f+2     :     0.005214
      f-2     :     0.006691
      f+3     :     0.008484
      f-3     :     0.005995
 65 H s       :     0.803439  s :     0.803439
      pz      :     0.013052  p :     0.060376
      px      :     0.030667
      py      :     0.016657
 66 H s       :     0.804927  s :     0.804927
      pz      :     0.037049  p :     0.070283
      px      :     0.017572
      py      :     0.015662
 67 H s       :     0.799678  s :     0.799678
      pz      :     0.024985  p :     0.059803
      px      :     0.012127
      py      :     0.022692
 68 H s       :     0.802616  s :     0.802616
      pz      :     0.018040  p :     0.063954
      px      :     0.030870
      py      :     0.015044
 69 H s       :     0.802023  s :     0.802023
      pz      :     0.016589  p :     0.063909
      px      :     0.023947
      py      :     0.023373
 70 H s       :     0.791226  s :     0.791226
      pz      :     0.032248  p :     0.065103
      px      :     0.017574
      py      :     0.015281
 71 H s       :     0.803411  s :     0.803411
      pz      :     0.013302  p :     0.057205
      px      :     0.032534
      py      :     0.011368
 72 H s       :     0.803571  s :     0.803571
      pz      :     0.034838  p :     0.068825
      px      :     0.015716
      py      :     0.018271
 73 H s       :     0.803542  s :     0.803542
      pz      :     0.026016  p :     0.062209
      px      :     0.018039
      py      :     0.018153
 74 H s       :     0.803003  s :     0.803003
      pz      :     0.019151  p :     0.068091
      px      :     0.022203
      py      :     0.026737
 75 C s       :     2.742823  s :     2.742823
      pz      :     1.017325  p :     3.031735
      px      :     1.006871
      py      :     1.007539
      dz2     :     0.104073  d :     0.449548
      dxz     :     0.077547
      dyz     :     0.062255
      dx2y2   :     0.118001
      dxy     :     0.087672
      f0      :     0.007561  f :     0.052545
      f+1     :     0.005875
      f-1     :     0.004390
      f+2     :     0.008676
      f-2     :     0.006112
      f+3     :     0.009621
      f-3     :     0.010309
 76 C s       :     2.767949  s :     2.767949
      pz      :     1.021749  p :     3.005133
      px      :     0.994941
      py      :     0.988443
      dz2     :     0.045331  d :     0.446858
      dxz     :     0.112847
      dyz     :     0.081422
      dx2y2   :     0.103357
      dxy     :     0.103899
      f0      :     0.005309  f :     0.049012
      f+1     :     0.005064
      f-1     :     0.004344
      f+2     :     0.007019
      f-2     :     0.006416
      f+3     :     0.012935
      f-3     :     0.007925
 77 C s       :     2.768907  s :     2.768907
      pz      :     1.025314  p :     3.031078
      px      :     0.998401
      py      :     1.007363
      dz2     :     0.096200  d :     0.421865
      dxz     :     0.061509
      dyz     :     0.062523
      dx2y2   :     0.094757
      dxy     :     0.106875
      f0      :     0.007015  f :     0.049284
      f+1     :     0.006482
      f-1     :     0.003725
      f+2     :     0.007913
      f-2     :     0.005119
      f+3     :     0.009063
      f-3     :     0.009966
 78 C s       :     2.787705  s :     2.787705
      pz      :     1.027332  p :     3.022901
      px      :     1.004328
      py      :     0.991241
      dz2     :     0.069790  d :     0.391826
      dxz     :     0.067493
      dyz     :     0.074997
      dx2y2   :     0.076649
      dxy     :     0.102898
      f0      :     0.004236  f :     0.044525
      f+1     :     0.008004
      f-1     :     0.003838
      f+2     :     0.005184
      f-2     :     0.007224
      f+3     :     0.007256
      f-3     :     0.008782
 79 C s       :     2.777162  s :     2.777162
      pz      :     1.013397  p :     3.014876
      px      :     1.014857
      py      :     0.986622
      dz2     :     0.089362  d :     0.408448
      dxz     :     0.049276
      dyz     :     0.074359
      dx2y2   :     0.114703
      dxy     :     0.080749
      f0      :     0.005078  f :     0.046633
      f+1     :     0.003466
      f-1     :     0.007269
      f+2     :     0.007584
      f-2     :     0.006589
      f+3     :     0.008573
      f-3     :     0.008073
 80 H s       :     0.801499  s :     0.801499
      pz      :     0.023267  p :     0.078975
      px      :     0.020210
      py      :     0.035498
 81 H s       :     0.793461  s :     0.793461
      pz      :     0.036147  p :     0.070407
      px      :     0.017895
      py      :     0.016365
 82 H s       :     0.804583  s :     0.804583
      pz      :     0.028848  p :     0.063217
      px      :     0.018477
      py      :     0.015892
 83 H s       :     0.809528  s :     0.809528
      pz      :     0.028941  p :     0.070820
      px      :     0.023702
      py      :     0.018177
 84 H s       :     0.790826  s :     0.790826
      pz      :     0.037750  p :     0.076464
      px      :     0.018120
      py      :     0.020594
 85 H s       :     0.791808  s :     0.791808
      pz      :     0.015206  p :     0.062094
      px      :     0.029051
      py      :     0.017836
 86 H s       :     0.798231  s :     0.798231
      pz      :     0.021394  p :     0.062478
      px      :     0.019418
      py      :     0.021666
 87 H s       :     0.802940  s :     0.802940
      pz      :     0.034388  p :     0.069412
      px      :     0.017181
      py      :     0.017843
 88 H s       :     0.803029  s :     0.803029
      pz      :     0.021147  p :     0.072998
      px      :     0.035281
      py      :     0.016570
 89 H s       :     0.796448  s :     0.796448
      pz      :     0.030930  p :     0.056983
      px      :     0.011839
      py      :     0.014214


                      *****************************
                      * 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      6.2408     6.0000    -0.2408     3.9865     3.6571     0.3294
  1 C      6.1585     6.0000    -0.1585     4.0182     3.7030     0.3152
  2 C      6.2505     6.0000    -0.2505     3.9932     3.6704     0.3229
  3 C      6.2422     6.0000    -0.2422     3.9627     3.6280     0.3347
  4 C      6.2729     6.0000    -0.2729     3.9636     3.6170     0.3466
  5 H      0.8753     1.0000     0.1247     0.9688     0.9173     0.0515
  6 H      0.8901     1.0000     0.1099     0.9743     0.9229     0.0515
  7 H      0.8758     1.0000     0.1242     0.9797     0.9318     0.0479
  8 H      0.8868     1.0000     0.1132     0.9733     0.9188     0.0545
  9 H      0.8924     1.0000     0.1076     0.9722     0.9172     0.0550
 10 H      0.8739     1.0000     0.1261     0.9703     0.9199     0.0504
 11 H      0.8812     1.0000     0.1188     0.9721     0.9192     0.0528
 12 H      0.8885     1.0000     0.1115     0.9742     0.9205     0.0537
 13 H      0.8973     1.0000     0.1027     0.9830     0.9295     0.0535
 14 H      0.8607     1.0000     0.1393     0.9648     0.9151     0.0497
 15 C      6.1963     6.0000    -0.1963     3.9822     3.6702     0.3120
 16 C      6.2388     6.0000    -0.2388     4.0279     3.7124     0.3155
 17 C      6.1534     6.0000    -0.1534     3.9918     3.6759     0.3158
 18 C      6.2231     6.0000    -0.2231     3.9813     3.6580     0.3234
 19 C      6.2624     6.0000    -0.2624     4.0222     3.7011     0.3211
 20 H      0.8856     1.0000     0.1144     0.9761     0.9238     0.0523
 21 H      0.8920     1.0000     0.1080     0.9763     0.9269     0.0494
 22 H      0.8992     1.0000     0.1008     0.9788     0.9272     0.0516
 23 H      0.8869     1.0000     0.1131     0.9766     0.9268     0.0498
 24 H      0.9230     1.0000     0.0770     1.0161     0.9609     0.0551
 25 H      0.8933     1.0000     0.1067     0.9839     0.9345     0.0494
 26 H      0.9087     1.0000     0.0913     0.9820     0.9292     0.0528
 27 H      0.8873     1.0000     0.1127     0.9770     0.9261     0.0509
 28 H      0.8844     1.0000     0.1156     0.9667     0.9150     0.0517
 29 H      0.8698     1.0000     0.1302     0.9710     0.9229     0.0482
 30 C      6.2254     6.0000    -0.2254     3.9793     3.6551     0.3242
 31 C      6.2406     6.0000    -0.2406     3.9760     3.6545     0.3215
 32 C      6.2199     6.0000    -0.2199     3.9624     3.6417     0.3207
 33 C      6.2301     6.0000    -0.2301     3.9903     3.6697     0.3207
 34 C      6.2300     6.0000    -0.2300     3.9816     3.6617     0.3199
 35 H      0.8807     1.0000     0.1193     0.9763     0.9252     0.0511
 36 H      0.8845     1.0000     0.1155     0.9713     0.9172     0.0541
 37 H      0.8743     1.0000     0.1257     0.9751     0.9266     0.0485
 38 H      0.8902     1.0000     0.1098     0.9742     0.9212     0.0530
 39 H      0.8870     1.0000     0.1130     0.9743     0.9230     0.0513
 40 H      0.9032     1.0000     0.0968     0.9959     0.9439     0.0520
 41 H      0.8825     1.0000     0.1175     0.9736     0.9225     0.0511
 42 H      0.8889     1.0000     0.1111     0.9788     0.9277     0.0510
 43 H      0.8830     1.0000     0.1170     0.9722     0.9223     0.0499
 44 H      0.8775     1.0000     0.1225     0.9721     0.9185     0.0536
 45 C      6.2104     6.0000    -0.2104     3.9613     3.6435     0.3178
 46 C      6.2519     6.0000    -0.2519     3.9972     3.6847     0.3125
 47 C      6.1862     6.0000    -0.1862     3.9866     3.6749     0.3117
 48 C      6.2257     6.0000    -0.2257     3.9718     3.6629     0.3089
 49 C      6.2192     6.0000    -0.2192     3.9961     3.6823     0.3138
 50 H      0.8988     1.0000     0.1012     0.9851     0.9319     0.0532
 51 H      0.9007     1.0000     0.0993     0.9983     0.9446     0.0537
 52 H      0.8903     1.0000     0.1097     0.9786     0.9281     0.0504
 53 H      0.8843     1.0000     0.1157     0.9719     0.9210     0.0509
 54 H      0.8828     1.0000     0.1172     0.9802     0.9305     0.0497
 55 H      0.8957     1.0000     0.1043     0.9791     0.9282     0.0509
 56 H      0.8973     1.0000     0.1027     0.9777     0.9265     0.0512
 57 H      0.8861     1.0000     0.1139     0.9753     0.9271     0.0482
 58 H      0.8825     1.0000     0.1175     0.9759     0.9259     0.0500
 59 H      0.8900     1.0000     0.1100     0.9761     0.9237     0.0523
 60 C      6.2074     6.0000    -0.2074     3.9559     3.6408     0.3151
 61 C      6.2709     6.0000    -0.2709     4.0130     3.6894     0.3236
 62 C      6.1737     6.0000    -0.1737     3.9592     3.6449     0.3143
 63 C      6.2516     6.0000    -0.2516     4.0194     3.6976     0.3218
 64 C      6.2218     6.0000    -0.2218     3.9713     3.6535     0.3178
 65 H      0.8939     1.0000     0.1061     0.9768     0.9237     0.0531
 66 H      0.8880     1.0000     0.1120     0.9768     0.9272     0.0496
 67 H      0.8835     1.0000     0.1165     0.9744     0.9206     0.0538
 68 H      0.8763     1.0000     0.1237     0.9718     0.9209     0.0509
 69 H      0.9009     1.0000     0.0991     0.9894     0.9348     0.0546
 70 H      0.8971     1.0000     0.1029     0.9859     0.9343     0.0516
 71 H      0.8847     1.0000     0.1153     0.9751     0.9207     0.0544
 72 H      0.8758     1.0000     0.1242     0.9740     0.9249     0.0492
 73 H      0.8900     1.0000     0.1100     0.9776     0.9249     0.0527
 74 H      0.8865     1.0000     0.1135     0.9767     0.9265     0.0502
 75 C      6.2056     6.0000    -0.2056     4.0052     3.7027     0.3024
 76 C      6.2394     6.0000    -0.2394     3.9744     3.6577     0.3167
 77 C      6.1836     6.0000    -0.1836     3.9734     3.6573     0.3161
 78 C      6.2307     6.0000    -0.2307     4.0437     3.7247     0.3189
 79 C      6.1895     6.0000    -0.1895     4.0173     3.7037     0.3136
 80 H      0.8906     1.0000     0.1094     0.9838     0.9379     0.0460
 81 H      0.9011     1.0000     0.0989     0.9794     0.9297     0.0497
 82 H      0.8950     1.0000     0.1050     0.9781     0.9264     0.0518
 83 H      0.8989     1.0000     0.1011     0.9779     0.9281     0.0498
 84 H      0.9103     1.0000     0.0897     0.9843     0.9348     0.0495
 85 H      0.9012     1.0000     0.0988     0.9904     0.9384     0.0520
 86 H      0.8900     1.0000     0.1100     0.9781     0.9267     0.0515
 87 H      0.8887     1.0000     0.1113     0.9828     0.9337     0.0491
 88 H      0.8881     1.0000     0.1119     0.9821     0.9346     0.0475
 89 H      0.8943     1.0000     0.1057     0.9778     0.9242     0.0536

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9282 B(  0-C ,  4-C ) :   0.8937 B(  0-C ,  5-H ) :   0.9411 
B(  0-C ,  6-H ) :   0.9324 B(  1-C ,  2-C ) :   0.9411 B(  1-C ,  7-H ) :   0.9325 
B(  1-C ,  8-H ) :   0.9161 B(  2-C ,  3-C ) :   0.9145 B(  2-C ,  9-H ) :   0.9280 
B(  2-C , 10-H ) :   0.9386 B(  3-C ,  4-C ) :   0.9016 B(  3-C , 11-H ) :   0.9293 
B(  3-C , 12-H ) :   0.9327 B(  4-C , 13-H ) :   0.9293 B(  4-C , 14-H ) :   0.9262 
B( 15-C , 16-C ) :   0.9259 B( 15-C , 19-C ) :   0.9230 B( 15-C , 20-H ) :   0.9261 
B( 15-C , 21-H ) :   0.9529 B( 16-C , 17-C ) :   0.9325 B( 16-C , 22-H ) :   0.9453 
B( 16-C , 23-H ) :   0.9345 B( 17-C , 18-C ) :   0.9192 B( 17-C , 24-H ) :   0.9348 
B( 17-C , 25-H ) :   0.9379 B( 18-C , 19-C ) :   0.9168 B( 18-C , 26-H ) :   0.9341 
B( 18-C , 27-H ) :   0.9295 B( 19-C , 28-H ) :   0.9309 B( 19-C , 29-H ) :   0.9299 
B( 30-C , 31-C ) :   0.9116 B( 30-C , 34-C ) :   0.9163 B( 30-C , 35-H ) :   0.9367 
B( 30-C , 36-H ) :   0.9274 B( 31-C , 32-C ) :   0.9048 B( 31-C , 37-H ) :   0.9313 
B( 31-C , 38-H ) :   0.9460 B( 32-C , 33-C ) :   0.9059 B( 32-C , 39-H ) :   0.9337 
B( 32-C , 40-H ) :   0.9440 B( 33-C , 34-C ) :   0.9221 B( 33-C , 41-H ) :   0.9351 
B( 33-C , 42-H ) :   0.9416 B( 34-C , 43-H ) :   0.9403 B( 34-C , 44-H ) :   0.9271 
B( 45-C , 46-C ) :   0.9042 B( 45-C , 49-C ) :   0.9160 B( 45-C , 50-H ) :   0.9391 
B( 45-C , 51-H ) :   0.9373 B( 46-C , 47-C ) :   0.9260 B( 46-C , 52-H ) :   0.9398 
B( 46-C , 53-H ) :   0.9393 B( 47-C , 48-C ) :   0.9093 B( 47-C , 54-H ) :   0.9411 
B( 47-C , 55-H ) :   0.9363 B( 48-C , 49-C ) :   0.9146 B( 48-C , 56-H ) :   0.9471 
B( 48-C , 57-H ) :   0.9474 B( 49-C , 58-H ) :   0.9361 B( 49-C , 59-H ) :   0.9407 
B( 60-C , 61-C ) :   0.9167 B( 60-C , 64-C ) :   0.9047 B( 60-C , 65-H ) :   0.9377 
B( 60-C , 66-H ) :   0.9437 B( 61-C , 62-C ) :   0.9196 B( 61-C , 67-H ) :   0.9334 
B( 61-C , 68-H ) :   0.9365 B( 62-C , 63-C ) :   0.9089 B( 62-C , 69-H ) :   0.9321 
B( 62-C , 70-H ) :   0.9401 B( 63-C , 64-C ) :   0.9212 B( 63-C , 71-H ) :   0.9312 
B( 63-C , 72-H ) :   0.9410 B( 64-C , 73-H ) :   0.9387 B( 64-C , 74-H ) :   0.9419 
B( 75-C , 76-C ) :   0.9111 B( 75-C , 79-C ) :   0.9352 B( 75-C , 80-H ) :   0.9451 
B( 75-C , 81-H ) :   0.9401 B( 76-C , 77-C ) :   0.9022 B( 76-C , 82-H ) :   0.9447 
B( 76-C , 83-H ) :   0.9421 B( 77-C , 78-C ) :   0.9272 B( 77-C , 84-H ) :   0.9452 
B( 77-C , 85-H ) :   0.9189 B( 78-C , 79-C ) :   0.9388 B( 78-C , 86-H ) :   0.9333 
B( 78-C , 87-H ) :   0.9376 B( 79-C , 88-H ) :   0.9401 B( 79-C , 89-H ) :   0.9274 



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

Total time                : 1813.238 sec
Integral trafo            :   18.589 sec (  1.0%)
FC preparation            :   39.638 sec (  2.2%)
I/O of integrals          :    0.573 sec (  0.0%)
K(i,j) Operators          :   99.866 sec (  5.5%)
T(i,j) pair energies      :    8.235 sec (  0.5%)
V-calculation             :    0.147 sec (  0.0%)
V**(-1/2)                 :    1.015 sec (  0.1%)
Gamma(ia|P)               :   91.912 sec (  5.1%)
Gamma-Trafo               :    6.671 sec (  0.4%)
D(virtual)                :    2.752 sec (  0.2%)
D(internal)               :  256.639 sec ( 14.2%)
W(virtual)                :    5.503 sec (  0.3%)
W(internal)               :  560.842 sec ( 30.9%)
L(virtual)                :   95.603 sec (  5.3%)
L(internal)               :    3.244 sec (  0.2%)
G(D)                      :   24.187 sec (  1.3%)
G(Z)                      :   25.193 sec (  1.4%)
Z-Vector Solution         :   61.903 sec (  3.4%)
3-Index Derivative        :  133.687 sec (  7.4%)
2-Index Derivative        :    1.207 sec (  0.1%)
Separable Gradient (RIJ)  :   26.264 sec (  1.4%)
Separable Gradient (COSX) :  191.323 sec ( 10.6%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.271642459 Eh
---------------------------------------

The final MP2 gradient
  0:   0.00232470   0.04825115  -0.01653994
  1:   0.01858008   0.05679905  -0.00756804
  2:  -0.04196455  -0.00180805   0.04055468
  3:  -0.00726509   0.01333700  -0.04330246
  4:  -0.02627213  -0.03001538   0.05420251
  5:  -0.00272695  -0.00744318   0.00145827
  6:  -0.00525318  -0.01913690  -0.00493336
  7:   0.00531042  -0.01683948   0.00675270
  8:  -0.02733866  -0.02885165  -0.00563199
  9:   0.01481168  -0.00175206  -0.01882302
 10:   0.02129362   0.00381076  -0.00185492
 11:   0.01808871   0.00380289  -0.00235652
 12:   0.00342564  -0.02131134   0.00272749
 13:   0.01437979   0.01358694   0.00558156
 14:   0.01065012  -0.00806352  -0.00015837
 15:   0.03035525  -0.02589794  -0.02130288
 16:   0.00298681   0.01472849  -0.01248177
 17:   0.01589698   0.01556415   0.00302219
 18:  -0.00598039  -0.01534424  -0.01951712
 19:  -0.02904404   0.01624029   0.01617722
 20:  -0.01533931   0.00852520   0.00549966
 21:   0.01741768   0.02061538  -0.00891487
 22:  -0.00210747  -0.00843245  -0.01241207
 23:   0.00268247  -0.00137467   0.00101040
 24:   0.01061446  -0.01673498   0.00725030
 25:  -0.02840543  -0.00954144   0.00522484
 26:  -0.00679802   0.01105020   0.01838862
 27:   0.00222182   0.00184889   0.00292614
 28:  -0.00052132  -0.01195124  -0.00061178
 29:   0.00758256  -0.00418013   0.00553359
 30:  -0.01953142   0.01225787  -0.00643380
 31:   0.01913239  -0.02803004  -0.00605292
 32:  -0.01771988   0.02563315  -0.03682623
 33:   0.00021543   0.01423592   0.03854093
 34:  -0.00909803  -0.02422214  -0.01712599
 35:   0.00276633   0.00540273   0.00051269
 36:   0.02594243  -0.01789742   0.00894205
 37:  -0.01362932   0.01867110  -0.00049531
 38:   0.00691847   0.00345472  -0.00977771
 39:   0.00093060   0.00046562  -0.00931909
 40:   0.02067060  -0.01966315   0.01907175
 41:  -0.00129921  -0.00773855   0.00782413
 42:   0.00170443  -0.00316250  -0.00405356
 43:  -0.00241978   0.00109910  -0.00647608
 44:  -0.01495782   0.01884283   0.02180084
 45:  -0.00180975   0.03115374  -0.01586226
 46:   0.00704432   0.01832635   0.00655065
 47:  -0.03434460  -0.00867576   0.02489440
 48:   0.01135402  -0.02282764  -0.01850453
 49:  -0.00870087   0.01940340   0.00348421
 50:  -0.00150874  -0.01060190  -0.00284928
 51:  -0.00084967  -0.00862982   0.00252358
 52:   0.01621541   0.00841158  -0.01200957
 53:   0.00186091  -0.00623862  -0.00252807
 54:   0.00716696   0.00929137  -0.00182547
 55:   0.01137361  -0.00497996   0.00647226
 56:  -0.01367324  -0.01357141  -0.01857320
 57:  -0.01512638  -0.00467519   0.03413048
 58:   0.00789523   0.00065374  -0.00480625
 59:   0.01528136  -0.00610009  -0.00245842
 60:   0.01941951  -0.01754277  -0.01951203
 61:   0.01520996   0.00652554   0.04536901
 62:   0.01044823   0.01540532  -0.01090448
 63:  -0.02195808  -0.00269326   0.02448096
 64:  -0.01168599  -0.00827399   0.01362549
 65:  -0.01429403   0.01130088   0.00224523
 66:  -0.00102330   0.01341740   0.01836544
 67:  -0.00840665  -0.00936334  -0.01952625
 68:  -0.01278385  -0.00428761  -0.00778259
 69:   0.00598341  -0.00449555  -0.00799123
 70:  -0.01521788   0.00557110  -0.00173863
 71:   0.03106292  -0.00209597   0.00457835
 72:   0.00867006  -0.00294705  -0.01103968
 73:  -0.00293928   0.00622001  -0.01482340
 74:  -0.00375048  -0.00588930  -0.01419415
 75:  -0.03535294  -0.04175167   0.02398498
 76:  -0.01477312   0.00419972   0.00567651
 77:  -0.01593846   0.03017557  -0.02356492
 78:   0.01158129   0.01785019   0.02382513
 79:  -0.02663569  -0.01332657  -0.04320867
 80:   0.00046317   0.06075290  -0.02605552
 81:   0.02650115   0.00097088   0.01928335
 82:  -0.00002055  -0.00491437  -0.00372832
 83:  -0.01009082   0.00698406  -0.02405168
 84:  -0.00341294  -0.02786218   0.04214756
 85:   0.01893742  -0.00142050   0.01150926
 86:  -0.00242368  -0.00008930  -0.02079712
 87:   0.01148683  -0.00972284  -0.01402115
 88:   0.03383745  -0.00916131   0.00341714
 89:   0.00542314  -0.01341841   0.02578832

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.282749
-----------------------------------

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

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.271642459361
-------------------------   --------------------


                            ***************************************
                            *     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  = (26.159815, 35.800612 38.654691)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.67441       0.73237       0.44065
Nuclear contribution   :      0.61857      -0.71497      -0.49807
                        -----------------------------------------
Total Dipole Moment    :     -0.05584       0.01740      -0.05742
                        -----------------------------------------
Magnitude (a.u.)       :      0.08196
Magnitude (Debye)      :      0.20834



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003563     0.002541     0.002068 
Rotational constants in MHz :   106.820081    76.175063    61.982753 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.015651     0.077961     0.019881 
x,y,z [Debye]:     0.039782     0.198161     0.050533 

 

                         *** 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  = (26.159815, 35.800612 38.654691)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.67376       0.73123       0.43913
Nuclear contribution   :      0.61857      -0.71497      -0.49807
                        -----------------------------------------
Total Dipole Moment    :     -0.05519       0.01626      -0.05894
                        -----------------------------------------
Magnitude (a.u.)       :      0.08236
Magnitude (Debye)      :      0.20935



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003563     0.002541     0.002068 
Rotational constants in MHz :   106.820081    76.175063    61.982753 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.014825     0.078920     0.018324 
x,y,z [Debye]:     0.037681     0.200599     0.046575 

 

                           *** 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  = (26.159815, 35.800612 38.654691)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.65278       0.70565       0.43257
Nuclear contribution   :      0.61857      -0.71497      -0.49807
                        -----------------------------------------
Total Dipole Moment    :     -0.03421      -0.00933      -0.06550
                        -----------------------------------------
Magnitude (a.u.)       :      0.07449
Magnitude (Debye)      :      0.18933



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003563     0.002541     0.002068 
Rotational constants in MHz :   106.820081    76.175063    61.982753 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.006221     0.073841    -0.007542 
x,y,z [Debye]:    -0.015813     0.187688    -0.019170 

 

Timings for individual modules:

Sum of individual times         ...     2093.964 sec (=  34.899 min)
GTO integral calculation        ...        5.632 sec (=   0.094 min)   0.3 %
SCF iterations                  ...      271.371 sec (=   4.523 min)  13.0 %
MP2 module                      ...     1816.961 sec (=  30.283 min)  86.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 35 minutes 0 seconds 441 msec
