
                                 *****************
                                 * 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  24.49  18.13  19.76  #1
| 14>   C  25.81  17.42  19.4  #2
| 15>   C  25.7  15.97  19.78  #3
| 16>   C  24.26  15.71  20.33  #4
| 17>   C  23.57  17.1  20.39  #5
| 18>   H  24.12  18.66  18.83  #6
| 19>   H  24.71  18.89  20.54  #7
| 20>   H  26.51  17.89  19.98  #8
| 21>   H  26.11  17.68  18.34  #9
| 22>   H  26.47  15.67  20.45  #10
| 23>   H  25.84  15.26  18.95  #11
| 24>   H  24.28  15.16  21.31  #12
| 25>   H  23.77  14.92  19.79  #13
| 26>   H  23.3  17.42  21.41  #14
| 27>   H  22.62  16.93  19.84  #15
| 28>   C  22.8  15.94  16.59  #16
| 29>   C  22.4  14.48  16.31  #17
| 30>   C  23.1  13.97  15  #18
| 31>   C  24.25  14.99  14.73  #19
| 32>   C  23.99  16.21  15.67  #20
| 33>   H  22.93  16.14  17.65  #21
| 34>   H  21.97  16.56  16.28  #22
| 35>   H  21.31  14.47  16.09  #23
| 36>   H  22.52  13.85  17.13  #24
| 37>   H  22.35  13.9  14.2  #25
| 38>   H  23.41  12.95  15.21  #26
| 39>   H  24.29  15.35  13.69  #27
| 40>   H  25.18  14.47  14.93  #28
| 41>   H  23.89  17.07  15.03  #29
| 42>   H  24.93  16.39  16.2  #30
| 43>   C  25.39  12.07  18.44  #31
| 44>   C  24.31  11.07  18.79  #32
| 45>   C  24.39  10.64  20.26  #33
| 46>   C  25.75  11.25  20.79  #34
| 47>   C  26.14  12.35  19.78  #35
| 48>   H  25.05  12.98  17.96  #36
| 49>   H  26.04  11.56  17.66  #37
| 50>   H  24.33  10.19  18.02  #38
| 51>   H  23.33  11.62  18.73  #39
| 52>   H  24.47  9.57  20.35  #40
| 53>   H  23.58  11.06  20.85  #41
| 54>   H  26.59  10.49  20.89  #42
| 55>   H  25.53  11.77  21.74  #43
| 56>   H  27.2  12.24  19.5  #44
| 57>   H  26.07  13.41  20.06  #45
| 58>   C  21.44  18.34  13.02  #46
| 59>   C  21.92  16.98  12.36  #47
| 60>   C  21.85  17.08  10.82  #48
| 61>   C  21.31  18.54  10.58  #49
| 62>   C  21.23  19.38  11.93  #50
| 63>   H  22.22  18.56  13.77  #51
| 64>   H  20.47  18.16  13.59  #52
| 65>   H  21.33  16.1  12.7  #53
| 66>   H  23.06  16.74  12.62  #54
| 67>   H  21.23  16.43  10.24  #55
| 68>   H  22.86  16.93  10.38  #56
| 69>   H  20.38  18.41  10.09  #57
| 70>   H  21.84  19.16  9.82  #58
| 71>   H  20.15  19.69  12.05  #59
| 72>   H  21.9  20.24  12.03  #60
| 73>   C  23.67  12.4  9.28  #61
| 74>   C  24.67  11.81  10.29  #62
| 75>   C  24.38  12.45  11.65  #63
| 76>   C  23.55  13.69  11.47  #64
| 77>   C  23  13.62  10.05  #65
| 78>   H  22.91  11.67  8.95  #66
| 79>   H  24.2  12.82  8.38  #67
| 80>   H  25.7  12  9.9  #68
| 81>   H  24.68  10.68  10.44  #69
| 82>   H  25.28  12.65  12.2  #70
| 83>   H  23.74  11.74  12.22  #71
| 84>   H  24.08  14.67  11.49  #72
| 85>   H  22.67  13.7  12.13  #73
| 86>   H  23.22  14.53  9.54  #74
| 87>   H  21.94  13.57  10.23  #75
| 88>   C  29.33  18.31  16.76  #76
| 89>   C  28.82  16.88  16.3  #77
| 90>   C  29.4  16.59  14.97  #78
| 91>   C  30.2  17.77  14.5  #79
| 92>   C  30.14  18.83  15.58  #80
| 93>   H  30.04  18.24  17.6  #81
| 94>   H  28.46  18.86  17.03  #82
| 95>   H  27.75  16.8  16.22  #83
| 96>   H  29.19  16.09  16.96  #84
| 97>   H  28.64  16.26  14.34  #85
| 98>   H  30.04  15.79  15.04  #86
| 99>   H  29.8  18.18  13.61  #87
|100>   H  31.21  17.56  14.26  #88
|101>   H  29.45  19.5  15.08  #89
|102>   H  31.06  19.35  15.9  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     24.490000   18.130000   19.760000
  C     25.810000   17.420000   19.400000
  C     25.700000   15.970000   19.780000
  C     24.260000   15.710000   20.330000
  C     23.570000   17.100000   20.390000
  H     24.120000   18.660000   18.830000
  H     24.710000   18.890000   20.540000
  H     26.510000   17.890000   19.980000
  H     26.110000   17.680000   18.340000
  H     26.470000   15.670000   20.450000
  H     25.840000   15.260000   18.950000
  H     24.280000   15.160000   21.310000
  H     23.770000   14.920000   19.790000
  H     23.300000   17.420000   21.410000
  H     22.620000   16.930000   19.840000
  C     22.800000   15.940000   16.590000
  C     22.400000   14.480000   16.310000
  C     23.100000   13.970000   15.000000
  C     24.250000   14.990000   14.730000
  C     23.990000   16.210000   15.670000
  H     22.930000   16.140000   17.650000
  H     21.970000   16.560000   16.280000
  H     21.310000   14.470000   16.090000
  H     22.520000   13.850000   17.130000
  H     22.350000   13.900000   14.200000
  H     23.410000   12.950000   15.210000
  H     24.290000   15.350000   13.690000
  H     25.180000   14.470000   14.930000
  H     23.890000   17.070000   15.030000
  H     24.930000   16.390000   16.200000
  C     25.390000   12.070000   18.440000
  C     24.310000   11.070000   18.790000
  C     24.390000   10.640000   20.260000
  C     25.750000   11.250000   20.790000
  C     26.140000   12.350000   19.780000
  H     25.050000   12.980000   17.960000
  H     26.040000   11.560000   17.660000
  H     24.330000   10.190000   18.020000
  H     23.330000   11.620000   18.730000
  H     24.470000    9.570000   20.350000
  H     23.580000   11.060000   20.850000
  H     26.590000   10.490000   20.890000
  H     25.530000   11.770000   21.740000
  H     27.200000   12.240000   19.500000
  H     26.070000   13.410000   20.060000
  C     21.440000   18.340000   13.020000
  C     21.920000   16.980000   12.360000
  C     21.850000   17.080000   10.820000
  C     21.310000   18.540000   10.580000
  C     21.230000   19.380000   11.930000
  H     22.220000   18.560000   13.770000
  H     20.470000   18.160000   13.590000
  H     21.330000   16.100000   12.700000
  H     23.060000   16.740000   12.620000
  H     21.230000   16.430000   10.240000
  H     22.860000   16.930000   10.380000
  H     20.380000   18.410000   10.090000
  H     21.840000   19.160000    9.820000
  H     20.150000   19.690000   12.050000
  H     21.900000   20.240000   12.030000
  C     23.670000   12.400000    9.280000
  C     24.670000   11.810000   10.290000
  C     24.380000   12.450000   11.650000
  C     23.550000   13.690000   11.470000
  C     23.000000   13.620000   10.050000
  H     22.910000   11.670000    8.950000
  H     24.200000   12.820000    8.380000
  H     25.700000   12.000000    9.900000
  H     24.680000   10.680000   10.440000
  H     25.280000   12.650000   12.200000
  H     23.740000   11.740000   12.220000
  H     24.080000   14.670000   11.490000
  H     22.670000   13.700000   12.130000
  H     23.220000   14.530000    9.540000
  H     21.940000   13.570000   10.230000
  C     29.330000   18.310000   16.760000
  C     28.820000   16.880000   16.300000
  C     29.400000   16.590000   14.970000
  C     30.200000   17.770000   14.500000
  C     30.140000   18.830000   15.580000
  H     30.040000   18.240000   17.600000
  H     28.460000   18.860000   17.030000
  H     27.750000   16.800000   16.220000
  H     29.190000   16.090000   16.960000
  H     28.640000   16.260000   14.340000
  H     30.040000   15.790000   15.040000
  H     29.800000   18.180000   13.610000
  H     31.210000   17.560000   14.260000
  H     29.450000   19.500000   15.080000
  H     31.060000   19.350000   15.900000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   46.279393   34.260735   37.340988
   1 C     6.0000    0    12.011   48.773832   32.919029   36.660687
   2 C     6.0000    0    12.011   48.565962   30.178926   37.378783
   3 C     6.0000    0    12.011   45.844756   29.687598   38.418132
   4 C     6.0000    0    12.011   44.540845   32.314317   38.531516
   5 H     1.0000    0     1.008   45.580194   35.262290   35.583543
   6 H     1.0000    0     1.008   46.695133   35.696927   38.814975
   7 H     1.0000    0     1.008   50.096640   33.807201   37.756728
   8 H     1.0000    0     1.008   49.340749   33.410358   34.657577
   9 H     1.0000    0     1.008   50.021051   29.612009   38.644899
  10 H     1.0000    0     1.008   48.830523   28.837221   35.810310
  11 H     1.0000    0     1.008   45.882551   28.648248   40.270064
  12 H     1.0000    0     1.008   44.918790   28.194714   37.397680
  13 H     1.0000    0     1.008   44.030619   32.919029   40.459037
  14 H     1.0000    0     1.008   42.745605   31.993063   37.492166
  15 C     6.0000    0    12.011   43.085756   30.122235   31.350557
  16 C     6.0000    0    12.011   42.329865   27.363234   30.821433
  17 C     6.0000    0    12.011   43.652674   26.399474   28.345892
  18 C     6.0000    0    12.011   45.825859   28.326995   27.835666
  19 C     6.0000    0    12.011   45.334530   30.632461   29.612009
  20 H     1.0000    0     1.008   43.331420   30.500180   33.353666
  21 H     1.0000    0     1.008   41.517283   31.293865   30.764741
  22 H     1.0000    0     1.008   40.270064   27.344337   30.405693
  23 H     1.0000    0     1.008   42.556633   26.172707   32.371009
  24 H     1.0000    0     1.008   42.235379   26.267193   26.834111
  25 H     1.0000    0     1.008   44.238489   24.471953   28.742734
  26 H     1.0000    0     1.008   45.901448   29.007296   25.870351
  27 H     1.0000    0     1.008   47.583304   27.344337   28.213611
  28 H     1.0000    0     1.008   45.145557   32.257625   28.402584
  29 H     1.0000    0     1.008   47.110873   30.972611   30.613563
  30 C     6.0000    0    12.011   47.980147   22.808994   34.846550
  31 C     6.0000    0    12.011   45.939242   20.919268   35.507954
  32 C     6.0000    0    12.011   46.090420   20.106686   38.285851
  33 C     6.0000    0    12.011   48.660448   21.259419   39.287406
  34 C     6.0000    0    12.011   49.397441   23.338118   37.378783
  35 H     1.0000    0     1.008   47.337640   24.528645   33.939481
  36 H     1.0000    0     1.008   49.208469   21.845234   33.372564
  37 H     1.0000    0     1.008   45.977037   19.256309   34.052865
  38 H     1.0000    0     1.008   44.087311   21.958618   35.394570
  39 H     1.0000    0     1.008   46.241598   18.084679   38.455927
  40 H     1.0000    0     1.008   44.559742   20.900371   39.400790
  41 H     1.0000    0     1.008   50.247818   19.823227   39.476379
  42 H     1.0000    0     1.008   48.244708   22.242077   41.082646
  43 H     1.0000    0     1.008   51.400551   23.130248   36.849660
  44 H     1.0000    0     1.008   49.265160   25.341227   37.907906
  45 C     6.0000    0    12.011   40.515728   34.657577   24.604234
  46 C     6.0000    0    12.011   41.422797   32.087550   23.357015
  47 C     6.0000    0    12.011   41.290516   32.276522   20.446837
  48 C     6.0000    0    12.011   40.270064   35.035523   19.993302
  49 C     6.0000    0    12.011   40.118886   36.622892   22.544433
  50 H     1.0000    0     1.008   41.989715   35.073317   26.021529
  51 H     1.0000    0     1.008   38.682694   34.317427   25.681378
  52 H     1.0000    0     1.008   40.307858   30.424591   23.999522
  53 H     1.0000    0     1.008   43.577085   31.634015   23.848344
  54 H     1.0000    0     1.008   40.118886   31.048200   19.350796
  55 H     1.0000    0     1.008   43.199139   31.993063   19.615357
  56 H     1.0000    0     1.008   38.512619   34.789858   19.067337
  57 H     1.0000    0     1.008   41.271619   36.207153   18.557111
  58 H     1.0000    0     1.008   38.077982   37.208708   22.771200
  59 H     1.0000    0     1.008   41.385002   38.248057   22.733405
  60 C     6.0000    0    12.011   44.729818   23.432604   17.536659
  61 C     6.0000    0    12.011   46.619544   22.317666   19.445282
  62 C     6.0000    0    12.011   46.071523   23.527090   22.015309
  63 C     6.0000    0    12.011   44.503050   25.870351   21.675159
  64 C     6.0000    0    12.011   43.463701   25.738070   18.991748
  65 H     1.0000    0     1.008   43.293626   22.053104   16.913049
  66 H     1.0000    0     1.008   45.731372   24.226289   15.835905
  67 H     1.0000    0     1.008   48.565962   22.676714   18.708289
  68 H     1.0000    0     1.008   46.638441   20.182275   19.728741
  69 H     1.0000    0     1.008   47.772277   23.905036   23.054659
  70 H     1.0000    0     1.008   44.862098   22.185385   23.092453
  71 H     1.0000    0     1.008   45.504605   27.722282   21.712953
  72 H     1.0000    0     1.008   42.840091   25.889248   22.922378
  73 H     1.0000    0     1.008   43.879441   27.457721   18.027987
  74 H     1.0000    0     1.008   41.460591   25.643584   19.331898
  75 C     6.0000    0    12.011   55.425668   34.600886   31.671810
  76 C     6.0000    0    12.011   54.461907   31.898577   30.802536
  77 C     6.0000    0    12.011   55.557948   31.350557   28.289200
  78 C     6.0000    0    12.011   57.069729   33.580433   27.401029
  79 C     6.0000    0    12.011   56.956346   35.583543   29.441933
  80 H     1.0000    0     1.008   56.767373   34.468605   33.259180
  81 H     1.0000    0     1.008   53.781606   35.640235   32.182036
  82 H     1.0000    0     1.008   52.439900   31.747399   30.651358
  83 H     1.0000    0     1.008   55.161106   30.405693   32.049755
  84 H     1.0000    0     1.008   54.121756   30.726947   27.098673
  85 H     1.0000    0     1.008   56.767373   29.838776   28.421481
  86 H     1.0000    0     1.008   56.313839   34.355221   25.719173
  87 H     1.0000    0     1.008   58.978353   33.183591   26.947495
  88 H     1.0000    0     1.008   55.652435   36.849660   28.497070
  89 H     1.0000    0     1.008   58.694894   36.566201   30.046646

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.541460346555     0.00000000     0.00000000
 C      2   1   0     1.502997005985   108.82276937     0.00000000
 C      3   2   1     1.563233827679   108.47123681     2.90278211
 C      1   2   3     1.517959156236   107.66147444     0.91600215
 H      1   2   3     1.132563464005   107.66963747   233.43820603
 H      1   2   3     1.111035552986   108.02716438   116.17826338
 H      2   1   3     1.023376763465   103.99511478   242.23340828
 H      2   1   3     1.131901055746   109.86900354   131.29198889
 H      3   2   1     1.063860893162   112.22865135   236.73910324
 H      3   2   1     1.101181184002   114.97083384   121.29261120
 H      4   3   2     1.123966191662   111.82453618   229.36297410
 H      4   3   2     1.075081392268   111.42881166   124.45600377
 H      5   1   2     1.102587864979   109.59855715   120.65293782
 H      5   1   2     1.110810514894   114.62548658   241.00975774
 C     15   5   1     3.402205167241   118.18165760    57.72543223
 C     16  15   5     1.539480431834   115.84643937   108.48524289
 C     17  16  15     1.570413958165   110.11415601   205.14136377
 C     18  17  16     1.560704968916   105.10038081    16.47050545
 C     16  15   5     1.528201557387   124.39322023   335.46684429
 H     16  15   5     1.086508168400    11.70919391    32.35605315
 H     16  15   5     1.081387996974    93.80735807   219.43830612
 H     17  16  15     1.112025179571   107.40911247    90.62105760
 H     17  16  15     1.041009125801   113.62322993   334.61829006
 H     18  17  16     1.098817546274   108.89117781   253.06161763
 H     18  17  16     1.086554186408   105.71268511   139.55100786
 H     19  18  17     1.101271991835   113.81465512   227.86168488
 H     19  18  17     1.084112540284   106.66082425   109.55364690
 H     20  16  15     1.076661506696   115.25549247   263.11324459
 H     20  16  15     1.094029250066   113.98417584    22.84292865
 C     11   3   2     3.261702009688   136.96209102   191.83179698
 C     31  11   3     1.512911101156   135.13422528    42.14236373
 C     32  31  11     1.533688364695   111.70435781   282.77836600
 C     33  32  31     1.581960808617   104.94241288   350.91193710
 C     34  33  32     1.543437721452   105.83133431    17.97057868
 H     31  11   3     1.083558950865    44.86203539   124.19734214
 H     31  11   3     1.136221809331   117.86579103   206.92543446
 H     32  31  11     1.169487067051   109.44111286   154.53768577
 H     32  31  11     1.125388821697   106.63452844    35.19057288
 H     33  32  31     1.076754382392   111.25996838   235.61250803
 H     33  32  31     1.086554186408   111.91259650   107.85366976
 H     34  33  32     1.137189518066   114.00296867   256.54977270
 H     34  33  32     1.105124427384   107.35528500   130.97488882
 H     35  34  33     1.101862060332   109.76861812   227.54528797
 H     35  34  33     1.098590005416   120.31645107   108.60436449
 C     29  20  16     3.414015231366   135.54177292   314.39849258
 C     46  29  20     1.586064311433    73.07244060   292.63268831
 C     47  46  29     1.544830087744   110.21869854   214.01292358
 C     48  47  46     1.575055554576   103.14626843   359.86020851
 C     46  29  20     1.521118009886   140.83178573   192.71048836
 H     46  29  20     1.104219181141    33.62372375   137.10653093
 H     46  29  20     1.139385799455   104.93024470    38.66801321
 H     47  46  29     1.112699420329   112.98704573    91.30923104
 H     47  46  29     1.193649864910   111.76494487   331.45157123
 H     48  47  46     1.069252075051   121.84766890   240.77905974
 H     48  47  46     1.111845312982   110.15776656   119.67938095
 H     49  48  47     1.059197809665   104.93648536   242.50467423
 H     49  48  47     1.114854250564   117.15435407   132.93713531
 H     50  46  29     1.130000000000   104.08828338   208.82725410
 H     50  46  29     1.094760247725   112.77708486   329.33261923
 C     56  48  47     4.731490251496   112.12824490    92.12329354
 C     61  56  48     1.538895707967   109.00957389   252.75857456
 C     62  61  56     1.530784112800   107.43937079    35.22080768
 C     63  62  61     1.502963738751   110.06917960   342.92665157
 C     64  63  62     1.524401521910   105.83829225    15.18036452
 H     61  56  48     1.104264461078   125.77301025    31.91753322
 H     61  56  48     1.125744198297    84.79405600   142.09530346
 H     62  61  56     1.117631424039   107.73804986   271.47015296
 H     62  61  56     1.139956139507   118.17097387   156.82058775
 H     63  62  61     1.073545527679   111.97684209   217.97145182
 H     63  62  61     1.112924076476   107.29219217    97.44058305
 H     64  63  62     1.114315933656   117.43731645   260.65145563
 H     64  63  62     1.100045453606   112.17399217   129.98031420
 H     65  64  63     1.066114440386   109.38789853   232.13968339
 H     65  64  63     1.076336378647   101.63485248   117.18326899
 C      9   2   1     3.641661708616   132.87473200   142.60678189
 C     76   9   2     1.586379525839    71.67547595   106.12371173
 C     77  76   9     1.479662123594   108.13717425   152.54795024
 C     78  77  76     1.501099596962   109.64989145   357.09625889
 C     79  78  77     1.514463601411   107.80646699     0.92109413
 H     76   9   2     1.102088925632   103.17695923   357.23668757
 H     76   9   2     1.064095860343    41.96117288   249.65561041
 H     77  76   9     1.075964683435   114.09726034    32.41419093
 H     77  76   9     1.093892133622   111.54969415   268.19266795
 H     78  77  76     1.040865024871   108.66130958   228.51367010
 H     78  77  76     1.026888504172   109.61596279   114.95120268
 H     79  78  77     1.058395011326   111.49297904   242.20824433
 H     79  78  77     1.059150603078   115.04307977   123.74639893
 H     80  79  78     1.083974169434    97.40577446   254.54218620
 H     80  79  78     1.104173899347   120.21722119   133.81549044

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.912937901287     0.00000000     0.00000000
 C      2   1   0     2.840252721415   108.82276937     0.00000000
 C      3   2   1     2.954083817595   108.47123681     2.90278211
 C      1   2   3     2.868527087764   107.66147444     0.91600215
 H      1   2   3     2.140234776255   107.66963747   233.43820603
 H      1   2   3     2.099552920194   108.02716438   116.17826338
 H      2   1   3     1.933901814767   103.99511478   242.23340828
 H      2   1   3     2.138983006057   109.86900354   131.29198889
 H      3   2   1     2.010405732666   112.22865135   236.73910324
 H      3   2   1     2.080930861591   114.97083384   121.29261120
 H      4   3   2     2.123988286028   111.82453618   229.36297410
 H      4   3   2     2.031609403060   111.42881166   124.45600377
 H      5   1   2     2.083589103396   109.59855715   120.65293782
 H      5   1   2     2.099127659831   114.62548658   241.00975774
 C     15   5   1     6.429236017497   118.18165760    57.72543223
 C     16  15   5     2.909196404697   115.84643937   108.48524289
 C     17  16  15     2.967652297819   110.11415601   205.14136377
 C     18  17  16     2.949304967102   105.10038081    16.47050545
 C     16  15   5     2.887882420893   124.39322023   335.46684429
 H     16  15   5     2.053202880544    11.70919391    32.35605315
 H     16  15   5     2.043527158791    93.80735807   219.43830612
 H     17  16  15     2.101423043414   107.40911247    90.62105760
 H     17  16  15     1.967222150676   113.62322993   334.61829006
 H     18  17  16     2.076464233606   108.89117781   253.06161763
 H     18  17  16     2.053289841976   105.71268511   139.55100786
 H     19  18  17     2.081102463526   113.81465512   227.86168488
 H     19  18  17     2.048675799486   106.66082425   109.55364690
 H     20  16  15     2.034595386590   115.25549247   263.11324459
 H     20  16  15     2.067415665124   113.98417584    22.84292865
 C     11   3   2     6.163723528770   136.96209102   191.83179698
 C     31  11   3     2.858987646153   135.13422528    42.14236373
 C     32  31  11     2.898250984055   111.70435781   282.77836600
 C     33  32  31     2.989472682883   104.94241288   350.91193710
 C     34  33  32     2.916674598307   105.83133431    17.97057868
 H     31  11   3     2.047629667094    44.86203539   124.19734214
 H     31  11   3     2.147148047025   117.86579103   206.92543446
 H     32  31  11     2.210010273890   109.44111286   154.53768577
 H     32  31  11     2.126676667183   106.63452844    35.19057288
 H     33  32  31     2.034770896220   111.25996838   235.61250803
 H     33  32  31     2.053289841976   111.91259650   107.85366976
 H     34  33  32     2.148976751511   114.00296867   256.54977270
 H     34  33  32     2.088382511662   107.35528500   130.97488882
 H     35  34  33     2.082217531386   109.76861812   227.54528797
 H     35  34  33     2.076034243699   120.31645107   108.60436449
 C     29  20  16     6.451553804318   135.54177292   314.39849258
 C     46  29  20     2.997227179394    73.07244060   292.63268831
 C     47  46  29     2.919305789278   110.21869854   214.01292358
 C     48  47  46     2.976423643860   103.14626843   359.86020851
 C     46  29  20     2.874496456060   140.83178573   192.71048836
 H     46  29  20     2.086671844180    33.62372375   137.10653093
 H     46  29  20     2.153127121849   104.93024470    38.66801321
 H     47  46  29     2.102697173794   112.98704573    91.30923104
 H     47  46  29     2.255671344472   111.76494487   331.45157123
 H     48  47  46     2.020593589973   121.84766890   240.77905974
 H     48  47  46     2.101083144820   110.15776656   119.67938095
 H     49  48  47     2.001593781917   104.93648536   242.50467423
 H     49  48  47     2.106769212803   117.15435407   132.93713531
 H     50  46  29     2.135390531331   104.08828338   208.82725410
 H     50  46  29     2.068797050505   112.77708486   329.33261923
 C     56  48  47     8.941220780645   112.12824490    92.12329354
 C     61  56  48     2.908091436725   109.00957389   252.75857456
 C     62  61  56     2.892762743349   107.43937079    35.22080768
 C     63  62  61     2.840189855454   110.06917960   342.92665157
 C     64  63  62     2.880701394542   105.83829225    15.18036452
 H     61  56  48     2.086757410860   125.77301025    31.91753322
 H     61  56  48     2.127348231633    84.79405600   142.09530346
 H     62  61  56     2.112017310099   107.73804986   271.47015296
 H     62  61  56     2.154204908351   118.17097387   156.82058775
 H     63  62  61     2.028707039610   111.97684209   217.97145182
 H     63  62  61     2.103121712387   107.29219217    97.44058305
 H     64  63  62     2.105751941275   117.43731645   260.65145563
 H     64  63  62     2.078784642181   112.17399217   129.98031420
 H     65  64  63     2.014664319749   109.38789853   232.13968339
 H     65  64  63     2.033980983620   101.63485248   117.18326899
 C      9   2   1     6.881743301672   132.87473200   142.60678189
 C     76   9   2     2.997822848295    71.67547595   106.12371173
 C     77  76   9     2.796156184330   108.13717425   152.54795024
 C     78  77  76     2.836667137998   109.64989145   357.09625889
 C     79  78  77     2.861921446460   107.80646699     0.92109413
 H     76   9   2     2.082646244671   103.17695923   357.23668757
 H     76   9   2     2.010849756288    41.96117288   249.65561041
 H     77  76   9     2.033278581464   114.09726034    32.41419093
 H     77  76   9     2.067156552596   111.54969415   268.19266795
 H     78  77  76     1.966949839384   108.66130958   228.51367010
 H     78  77  76     1.940538042957   109.61596279   114.95120268
 H     79  78  77     2.000076712915   111.49297904   242.20824433
 H     79  78  77     2.001504574395   115.04307977   123.74639893
 H     80  79  78     2.048414316475    97.40577446   254.54218620
 H     80  79  78     2.086586273990   120.21722119   133.81549044

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     81637
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    147528
          la=0 lb=0:  28538 shell pairs
          la=1 lb=0:  25834 shell pairs
          la=1 lb=1:   5910 shell pairs
          la=2 lb=0:   9422 shell pairs
          la=2 lb=1:   4198 shell pairs
          la=2 lb=2:    762 shell pairs
          la=3 lb=0:   4289 shell pairs
          la=3 lb=1:   1902 shell pairs
          la=3 lb=2:    638 shell pairs
          la=3 lb=3:    144 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=   2939.672590497204 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 117.4 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   2939.6725904972 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                        ... 6.613e-05
Time for diagonalization                   ...    0.296 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.233 sec
Total time needed                          ...    0.540 sec

Time for model grid setup =    0.925 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.9 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                  ...    46800
Total number of batches                      ...      790
Average number of points per batch           ...       59
Average number of grid points per atom       ...      520
UseSFitting                                  ... on

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

Total number of grid points                  ...    95279
Total number of batches                      ...     1529
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1059
UseSFitting                                  ... on

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

Total number of grid points                  ...   205356
Total number of batches                      ...     3254
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2282
UseSFitting                                  ... on

Time for X-Grid setup             =    4.465 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4096702829   0.000000000000 0.03323726  0.00042403  0.2207241 0.7000
  1  -1170.0458496977  -0.636179414752 0.02544644  0.00034113  0.1637130 0.7000
                               ***Turning on DIIS***
  2  -1170.4213769529  -0.375527255204 0.01874972  0.00022837  0.1212807 0.7000
  3  -1174.7711984406  -4.349821487702 0.04699008  0.00049762  0.0892370 0.0000
  4  -1170.9694617415   3.801736699096 0.00462075  0.00009029  0.0084728 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  -1171.21698188  -0.2475201336  0.000999  0.000999  0.002456  0.000040
               *** Restarting incremental Fock matrix formation ***
  6  -1171.18985540   0.0271264703  0.000331  0.000404  0.002479  0.000037
  7  -1171.18998308  -0.0001276749  0.000129  0.000276  0.000967  0.000014
  8  -1171.19000271  -0.0000196291  0.000041  0.000038  0.000264  0.000004
  9  -1171.19000388  -0.0000011751  0.000011  0.000011  0.000053  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.461448259 Eh
New exchange energy                            =   -177.461503549 Eh
Exchange energy change after final integration =     -0.000055290 Eh
Total energy after final integration           =  -1171.190059160 Eh
Final COS-X integration done in                =    41.763 sec

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

Total Energy       :        -1171.19005916 Eh          -31869.70173 eV

Components:
Nuclear Repulsion  :         2939.67259050 Eh           79992.55793 eV
Electronic Energy  :        -4110.86264966 Eh         -111862.25966 eV
One Electron Energy:        -7432.34133050 Eh         -202244.28950 eV
Two Electron Energy:         3321.47868084 Eh           90382.02984 eV
Max COSX asymmetry :            0.00000499 Eh               0.00014 eV

Virial components:
Potential Energy   :        -2341.51969638 Eh          -63715.99020 eV
Kinetic Energy     :         1170.32963722 Eh           31846.28846 eV
Virial Ratio       :            2.00073520


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

  Last Energy change         ...    1.4048e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.5535e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0115e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.1487e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    4.2274e-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     -11.229334      -305.5657 
   1   2.0000     -11.222977      -305.3927 
   2   2.0000     -11.222213      -305.3719 
   3   2.0000     -11.220995      -305.3388 
   4   2.0000     -11.219922      -305.3096 
   5   2.0000     -11.218287      -305.2651 
   6   2.0000     -11.217259      -305.2371 
   7   2.0000     -11.215811      -305.1977 
   8   2.0000     -11.215014      -305.1760 
   9   2.0000     -11.214862      -305.1719 
  10   2.0000     -11.214639      -305.1658 
  11   2.0000     -11.214033      -305.1493 
  12   2.0000     -11.212522      -305.1082 
  13   2.0000     -11.211536      -305.0814 
  14   2.0000     -11.209722      -305.0320 
  15   2.0000     -11.209184      -305.0174 
  16   2.0000     -11.209143      -305.0163 
  17   2.0000     -11.206628      -304.9478 
  18   2.0000     -11.206590      -304.9468 
  19   2.0000     -11.206589      -304.9468 
  20   2.0000     -11.206359      -304.9405 
  21   2.0000     -11.205989      -304.9305 
  22   2.0000     -11.203221      -304.8551 
  23   2.0000     -11.201824      -304.8171 
  24   2.0000     -11.201818      -304.8170 
  25   2.0000     -11.201503      -304.8084 
  26   2.0000     -11.200105      -304.7704 
  27   2.0000     -11.199981      -304.7670 
  28   2.0000     -11.193965      -304.6033 
  29   2.0000     -11.182211      -304.2834 
  30   2.0000      -1.119105       -30.4524 
  31   2.0000      -1.108349       -30.1597 
  32   2.0000      -1.107558       -30.1382 
  33   2.0000      -1.102513       -30.0009 
  34   2.0000      -1.098056       -29.8796 
  35   2.0000      -1.093931       -29.7674 
  36   2.0000      -0.977385       -26.5960 
  37   2.0000      -0.965852       -26.2822 
  38   2.0000      -0.964284       -26.2395 
  39   2.0000      -0.962090       -26.1798 
  40   2.0000      -0.961624       -26.1671 
  41   2.0000      -0.960338       -26.1321 
  42   2.0000      -0.957528       -26.0557 
  43   2.0000      -0.955934       -26.0123 
  44   2.0000      -0.955128       -25.9903 
  45   2.0000      -0.952481       -25.9183 
  46   2.0000      -0.951091       -25.8805 
  47   2.0000      -0.942283       -25.6408 
  48   2.0000      -0.780087       -21.2272 
  49   2.0000      -0.774761       -21.0823 
  50   2.0000      -0.773552       -21.0494 
  51   2.0000      -0.772275       -21.0147 
  52   2.0000      -0.770066       -20.9546 
  53   2.0000      -0.769055       -20.9271 
  54   2.0000      -0.768384       -20.9088 
  55   2.0000      -0.767123       -20.8745 
  56   2.0000      -0.762301       -20.7433 
  57   2.0000      -0.760697       -20.6996 
  58   2.0000      -0.753501       -20.5038 
  59   2.0000      -0.753068       -20.4920 
  60   2.0000      -0.667520       -18.1641 
  61   2.0000      -0.656617       -17.8675 
  62   2.0000      -0.656212       -17.8564 
  63   2.0000      -0.653797       -17.7907 
  64   2.0000      -0.647971       -17.6322 
  65   2.0000      -0.644534       -17.5387 
  66   2.0000      -0.642875       -17.4935 
  67   2.0000      -0.641718       -17.4620 
  68   2.0000      -0.636499       -17.3200 
  69   2.0000      -0.628745       -17.1090 
  70   2.0000      -0.628349       -17.0982 
  71   2.0000      -0.626724       -17.0540 
  72   2.0000      -0.585585       -15.9346 
  73   2.0000      -0.577006       -15.7011 
  74   2.0000      -0.573838       -15.6149 
  75   2.0000      -0.572803       -15.5868 
  76   2.0000      -0.571405       -15.5487 
  77   2.0000      -0.570623       -15.5274 
  78   2.0000      -0.568224       -15.4622 
  79   2.0000      -0.566984       -15.4284 
  80   2.0000      -0.565588       -15.3904 
  81   2.0000      -0.564454       -15.3596 
  82   2.0000      -0.558005       -15.1841 
  83   2.0000      -0.550544       -14.9811 
  84   2.0000      -0.496672       -13.5151 
  85   2.0000      -0.489259       -13.3134 
  86   2.0000      -0.486606       -13.2412 
  87   2.0000      -0.486360       -13.2345 
  88   2.0000      -0.484828       -13.1928 
  89   2.0000      -0.482341       -13.1252 
  90   2.0000      -0.480788       -13.0829 
  91   2.0000      -0.478714       -13.0265 
  92   2.0000      -0.475864       -12.9489 
  93   2.0000      -0.473475       -12.8839 
  94   2.0000      -0.472905       -12.8684 
  95   2.0000      -0.472337       -12.8530 
  96   2.0000      -0.469389       -12.7727 
  97   2.0000      -0.466745       -12.7008 
  98   2.0000      -0.462026       -12.5724 
  99   2.0000      -0.461229       -12.5507 
 100   2.0000      -0.461160       -12.5488 
 101   2.0000      -0.458301       -12.4710 
 102   2.0000      -0.457113       -12.4387 
 103   2.0000      -0.455505       -12.3949 
 104   2.0000      -0.454605       -12.3704 
 105   2.0000      -0.450425       -12.2567 
 106   2.0000      -0.449978       -12.2445 
 107   2.0000      -0.448018       -12.1912 
 108   2.0000      -0.447303       -12.1717 
 109   2.0000      -0.445199       -12.1145 
 110   2.0000      -0.441495       -12.0137 
 111   2.0000      -0.438205       -11.9242 
 112   2.0000      -0.437147       -11.8954 
 113   2.0000      -0.434844       -11.8327 
 114   2.0000      -0.434381       -11.8201 
 115   2.0000      -0.433461       -11.7951 
 116   2.0000      -0.432047       -11.7566 
 117   2.0000      -0.431440       -11.7401 
 118   2.0000      -0.425744       -11.5851 
 119   2.0000      -0.424614       -11.5543 
 120   0.0000       0.108433         2.9506 
 121   0.0000       0.119922         3.2632 
 122   0.0000       0.123602         3.3634 
 123   0.0000       0.131038         3.5657 
 124   0.0000       0.139679         3.8009 
 125   0.0000       0.140861         3.8330 
 126   0.0000       0.144555         3.9336 
 127   0.0000       0.149475         4.0674 
 128   0.0000       0.154871         4.2143 
 129   0.0000       0.158869         4.3230 
 130   0.0000       0.161805         4.4029 
 131   0.0000       0.163491         4.4488 
 132   0.0000       0.165022         4.4905 
 133   0.0000       0.168160         4.5759 
 134   0.0000       0.173865         4.7311 
 135   0.0000       0.176904         4.8138 
 136   0.0000       0.180379         4.9084 
 137   0.0000       0.182599         4.9688 
 138   0.0000       0.186640         5.0787 
 139   0.0000       0.186772         5.0823 
 140   0.0000       0.189932         5.1683 
 141   0.0000       0.191051         5.1988 
 142   0.0000       0.193178         5.2566 
 143   0.0000       0.194959         5.3051 
 144   0.0000       0.198675         5.4062 
 145   0.0000       0.200706         5.4615 
 146   0.0000       0.202446         5.5088 
 147   0.0000       0.203266         5.5311 
 148   0.0000       0.210573         5.7300 
 149   0.0000       0.211403         5.7526 
 150   0.0000       0.215829         5.8730 
 151   0.0000       0.220033         5.9874 
 152   0.0000       0.222480         6.0540 
 153   0.0000       0.225799         6.1443 
 154   0.0000       0.227970         6.2034 
 155   0.0000       0.232492         6.3264 
 156   0.0000       0.236146         6.4259 
 157   0.0000       0.241081         6.5601 
 158   0.0000       0.243742         6.6326 
 159   0.0000       0.247118         6.7244 
 160   0.0000       0.250666         6.8210 
 161   0.0000       0.255213         6.9447 
 162   0.0000       0.257221         6.9993 
 163   0.0000       0.259565         7.0631 
 164   0.0000       0.263931         7.1819 
 165   0.0000       0.267647         7.2830 
 166   0.0000       0.268861         7.3161 
 167   0.0000       0.271783         7.3956 
 168   0.0000       0.272523         7.4157 
 169   0.0000       0.273539         7.4434 
 170   0.0000       0.276347         7.5198 
 171   0.0000       0.277624         7.5545 
 172   0.0000       0.279026         7.5927 
 173   0.0000       0.280482         7.6323 
 174   0.0000       0.283634         7.7181 
 175   0.0000       0.284872         7.7518 
 176   0.0000       0.288371         7.8470 
 177   0.0000       0.291864         7.9420 
 178   0.0000       0.294010         8.0004 
 179   0.0000       0.297684         8.1004 
 180   0.0000       0.298144         8.1129 
 181   0.0000       0.300679         8.1819 
 182   0.0000       0.302744         8.2381 
 183   0.0000       0.305629         8.3166 
 184   0.0000       0.306777         8.3478 
 185   0.0000       0.309168         8.4129 
 186   0.0000       0.311161         8.4671 
 187   0.0000       0.314312         8.5529 
 188   0.0000       0.319273         8.6879 
 189   0.0000       0.321509         8.7487 
 190   0.0000       0.323685         8.8079 
 191   0.0000       0.324244         8.8231 
 192   0.0000       0.330681         8.9983 
 193   0.0000       0.332344         9.0435 
 194   0.0000       0.332972         9.0606 
 195   0.0000       0.335112         9.1189 
 196   0.0000       0.338710         9.2168 
 197   0.0000       0.341348         9.2886 
 198   0.0000       0.344887         9.3849 
 199   0.0000       0.349551         9.5118 
 200   0.0000       0.351687         9.5699 
 201   0.0000       0.354869         9.6565 
 202   0.0000       0.358494         9.7551 
 203   0.0000       0.359141         9.7727 
 204   0.0000       0.360987         9.8230 
 205   0.0000       0.364905         9.9296 
 206   0.0000       0.367791        10.0081 
 207   0.0000       0.371570        10.1109 
 208   0.0000       0.374793        10.1986 
 209   0.0000       0.378228        10.2921 
 210   0.0000       0.382432        10.4065 
 211   0.0000       0.384022        10.4498 
 212   0.0000       0.385727        10.4962 
 213   0.0000       0.388367        10.5680 
 214   0.0000       0.395712        10.7679 
 215   0.0000       0.398971        10.8565 
 216   0.0000       0.403963        10.9924 
 217   0.0000       0.404957        11.0194 
 218   0.0000       0.407438        11.0870 
 219   0.0000       0.408782        11.1235 
 220   0.0000       0.411193        11.1891 
 221   0.0000       0.416961        11.3461 
 222   0.0000       0.418148        11.3784 
 223   0.0000       0.419772        11.4226 
 224   0.0000       0.426424        11.6036 
 225   0.0000       0.431616        11.7449 
 226   0.0000       0.433594        11.7987 
 227   0.0000       0.434774        11.8308 
 228   0.0000       0.438555        11.9337 
 229   0.0000       0.444542        12.0966 
 230   0.0000       0.452212        12.3053 
 231   0.0000       0.461722        12.5641 
 232   0.0000       0.464750        12.6465 
 233   0.0000       0.467765        12.7285 
 234   0.0000       0.469672        12.7804 
 235   0.0000       0.475429        12.9371 
 236   0.0000       0.479213        13.0400 
 237   0.0000       0.480390        13.0721 
 238   0.0000       0.483487        13.1564 
 239   0.0000       0.486894        13.2490 
 240   0.0000       0.488073        13.2811 
 241   0.0000       0.492865        13.4115 
 242   0.0000       0.494696        13.4614 
 243   0.0000       0.499912        13.6033 
 244   0.0000       0.503072        13.6893 
 245   0.0000       0.507009        13.7964 
 246   0.0000       0.510986        13.9046 
 247   0.0000       0.514547        14.0015 
 248   0.0000       0.516008        14.0413 
 249   0.0000       0.517152        14.0724 
 250   0.0000       0.520135        14.1536 
 251   0.0000       0.520470        14.1627 
 252   0.0000       0.523882        14.2556 
 253   0.0000       0.526476        14.3261 
 254   0.0000       0.529383        14.4052 
 255   0.0000       0.532072        14.4784 
 256   0.0000       0.532998        14.5036 
 257   0.0000       0.539339        14.6762 
 258   0.0000       0.541471        14.7342 
 259   0.0000       0.542486        14.7618 
 260   0.0000       0.545073        14.8322 
 261   0.0000       0.547671        14.9029 
 262   0.0000       0.550323        14.9751 
 263   0.0000       0.553340        15.0572 
 264   0.0000       0.554464        15.0877 
 265   0.0000       0.557394        15.1675 
 266   0.0000       0.558673        15.2023 
 267   0.0000       0.563814        15.3422 
 268   0.0000       0.569359        15.4930 
 269   0.0000       0.570267        15.5178 
 270   0.0000       0.573304        15.6004 
 271   0.0000       0.576064        15.6755 
 272   0.0000       0.577632        15.7182 
 273   0.0000       0.579233        15.7617 
 274   0.0000       0.581336        15.8189 
 275   0.0000       0.583371        15.8743 
 276   0.0000       0.584268        15.8987 
 277   0.0000       0.586537        15.9605 
 278   0.0000       0.587191        15.9783 
 279   0.0000       0.590385        16.0652 
 280   0.0000       0.593265        16.1435 
 281   0.0000       0.596106        16.2209 
 282   0.0000       0.597180        16.2501 
 283   0.0000       0.600946        16.3526 
 284   0.0000       0.601629        16.3711 
 285   0.0000       0.603126        16.4119 
 286   0.0000       0.605578        16.4786 
 287   0.0000       0.608153        16.5487 
 288   0.0000       0.610508        16.6128 
 289   0.0000       0.612359        16.6631 
 290   0.0000       0.612559        16.6686 
 291   0.0000       0.614655        16.7256 
 292   0.0000       0.616742        16.7824 
 293   0.0000       0.619469        16.8566 
 294   0.0000       0.621789        16.9197 
 295   0.0000       0.623573        16.9683 
 296   0.0000       0.624736        16.9999 
 297   0.0000       0.626602        17.0507 
 298   0.0000       0.629161        17.1203 
 299   0.0000       0.630577        17.1589 
 300   0.0000       0.633637        17.2421 
 301   0.0000       0.634492        17.2654 
 302   0.0000       0.637489        17.3469 
 303   0.0000       0.640140        17.4191 
 304   0.0000       0.641384        17.4529 
 305   0.0000       0.647809        17.6278 
 306   0.0000       0.648256        17.6399 
 307   0.0000       0.652642        17.7593 
 308   0.0000       0.654533        17.8107 
 309   0.0000       0.658461        17.9176 
 310   0.0000       0.658723        17.9248 
 311   0.0000       0.663539        18.0558 
 312   0.0000       0.665459        18.1080 
 313   0.0000       0.666436        18.1346 
 314   0.0000       0.671037        18.2598 
 315   0.0000       0.673368        18.3233 
 316   0.0000       0.675024        18.3683 
 317   0.0000       0.677519        18.4362 
 318   0.0000       0.678982        18.4760 
 319   0.0000       0.679784        18.4979 
 320   0.0000       0.685407        18.6509 
 321   0.0000       0.686087        18.6694 
 322   0.0000       0.690138        18.7796 
 323   0.0000       0.693765        18.8783 
 324   0.0000       0.696256        18.9461 
 325   0.0000       0.699255        19.0277 
 326   0.0000       0.701249        19.0820 
 327   0.0000       0.702891        19.1266 
 328   0.0000       0.706184        19.2162 
 329   0.0000       0.709998        19.3200 
 330   0.0000       0.710797        19.3418 
 331   0.0000       0.714728        19.4487 
 332   0.0000       0.716263        19.4905 
 333   0.0000       0.717398        19.5214 
 334   0.0000       0.723879        19.6977 
 335   0.0000       0.725853        19.7515 
 336   0.0000       0.728602        19.8263 
 337   0.0000       0.731005        19.8917 
 338   0.0000       0.733656        19.9638 
 339   0.0000       0.735818        20.0226 
 340   0.0000       0.738554        20.0971 
 341   0.0000       0.741158        20.1679 
 342   0.0000       0.743969        20.2444 
 343   0.0000       0.749628        20.3984 
 344   0.0000       0.750726        20.4283 
 345   0.0000       0.752297        20.4710 
 346   0.0000       0.760480        20.6937 
 347   0.0000       0.762540        20.7498 
 348   0.0000       0.766893        20.8682 
 349   0.0000       0.769596        20.9418 
 350   0.0000       0.773579        21.0501 
 351   0.0000       0.776569        21.1315 
 352   0.0000       0.780216        21.2308 
 353   0.0000       0.784481        21.3468 
 354   0.0000       0.787959        21.4414 
 355   0.0000       0.794505        21.6196 
 356   0.0000       0.798917        21.7396 
 357   0.0000       0.801728        21.8161 
 358   0.0000       0.806010        21.9327 
 359   0.0000       0.811562        22.0837 
 360   0.0000       0.817684        22.2503 
 361   0.0000       0.818866        22.2825 
 362   0.0000       0.826205        22.4822 
 363   0.0000       0.832836        22.6626 
 364   0.0000       0.837895        22.8003 
 365   0.0000       0.838860        22.8265 
 366   0.0000       0.840600        22.8739 
 367   0.0000       0.850238        23.1362 
 368   0.0000       0.853242        23.2179 
 369   0.0000       0.855724        23.2854 
 370   0.0000       0.858275        23.3548 
 371   0.0000       0.863285        23.4912 
 372   0.0000       0.868240        23.6260 
 373   0.0000       0.872734        23.7483 
 374   0.0000       0.875120        23.8132 
 375   0.0000       0.880096        23.9486 
 376   0.0000       0.884673        24.0732 
 377   0.0000       0.895807        24.3762 
 378   0.0000       0.902518        24.5588 
 379   0.0000       0.911499        24.8032 
 380   0.0000       0.917063        24.9546 
 381   0.0000       0.921861        25.0851 
 382   0.0000       0.923283        25.1238 
 383   0.0000       0.924932        25.1687 
 384   0.0000       0.929621        25.2963 
 385   0.0000       0.941483        25.6191 
 386   0.0000       0.943462        25.6729 
 387   0.0000       0.956735        26.0341 
 388   0.0000       0.961696        26.1691 
 389   0.0000       0.970284        26.4028 
 390   0.0000       0.972992        26.4765 
 391   0.0000       0.979831        26.6626 
 392   0.0000       0.985936        26.8287 
 393   0.0000       0.996226        27.1087 
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 845   0.0000       3.096026        84.2471 
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 847   0.0000       3.101470        84.3953 
 848   0.0000       3.110486        84.6406 
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 868   0.0000       3.218139        87.5700 
 869   0.0000       3.224493        87.7429 
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 1006   0.0000       3.755062       102.1804 
 1007   0.0000       3.761838       102.3648 
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 1020   0.0000       3.818626       103.9101 
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 1047   0.0000       3.945941       107.3745 
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 1054   0.0000       4.016962       109.3071 
 1055   0.0000       4.024587       109.5146 
 1056   0.0000       4.036653       109.8429 
 1057   0.0000       4.037614       109.8691 
 1058   0.0000       4.040873       109.9577 
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 1063   0.0000       4.063770       110.5808 
 1064   0.0000       4.065911       110.6391 
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 1066   0.0000       4.078455       110.9804 
 1067   0.0000       4.085721       111.1781 
 1068   0.0000       4.095528       111.4450 
 1069   0.0000       4.109435       111.8234 
 1070   0.0000       4.110404       111.8498 
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 1075   0.0000       4.138455       112.6131 
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 1077   0.0000       4.150658       112.9451 
 1078   0.0000       4.153359       113.0186 
 1079   0.0000       4.156824       113.1129 
 1080   0.0000       4.167057       113.3914 
 1081   0.0000       4.170232       113.4778 
 1082   0.0000       4.171264       113.5059 
 1083   0.0000       4.172982       113.5526 
 1084   0.0000       4.179917       113.7413 
 1085   0.0000       4.186499       113.9204 
 1086   0.0000       4.190117       114.0189 
 1087   0.0000       4.198721       114.2530 
 1088   0.0000       4.199783       114.2819 
 1089   0.0000       4.205126       114.4273 
 1090   0.0000       4.210529       114.5743 
 1091   0.0000       4.214905       114.6934 
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 1093   0.0000       4.220460       114.8446 
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 1097   0.0000       4.234903       115.2376 
 1098   0.0000       4.242128       115.4342 
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 1107   0.0000       4.278813       116.4324 
 1108   0.0000       4.283460       116.5589 
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 1115   0.0000       4.327876       117.7675 
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 1118   0.0000       4.338596       118.0592 
 1119   0.0000       4.343523       118.1933 
 1120   0.0000       4.353846       118.4742 
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 1122   0.0000       4.356790       118.5543 
 1123   0.0000       4.362752       118.7165 
 1124   0.0000       4.372016       118.9686 
 1125   0.0000       4.377891       119.1285 
 1126   0.0000       4.381005       119.2132 
 1127   0.0000       4.384678       119.3132 
 1128   0.0000       4.385539       119.3366 
 1129   0.0000       4.388537       119.4182 
 1130   0.0000       4.395955       119.6200 
 1131   0.0000       4.403382       119.8221 
 1132   0.0000       4.417806       120.2146 
 1133   0.0000       4.418868       120.2435 
 1134   0.0000       4.423759       120.3766 
 1135   0.0000       4.424293       120.3911 
 1136   0.0000       4.432214       120.6067 
 1137   0.0000       4.434525       120.6696 
 1138   0.0000       4.447249       121.0158 
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 1148   0.0000       4.524895       123.1286 
 1149   0.0000       4.528482       123.2263 
 1150   0.0000       4.535309       123.4120 
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 1153   0.0000       4.545716       123.6952 
 1154   0.0000       4.547897       123.7546 
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 1157   0.0000       4.578200       124.5791 
 1158   0.0000       4.588069       124.8477 
 1159   0.0000       4.589811       124.8951 
 1160   0.0000       4.597213       125.0965 
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 1165   0.0000       4.624759       125.8461 
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 1167   0.0000       4.633297       126.0784 
 1168   0.0000       4.644849       126.3928 
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 1178   0.0000       4.702021       127.9485 
 1179   0.0000       4.703014       127.9755 
 1180   0.0000       4.719009       128.4108 
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 1185   0.0000       4.766452       129.7018 
 1186   0.0000       4.774769       129.9281 
 1187   0.0000       4.776712       129.9809 
 1188   0.0000       4.806827       130.8004 
 1189   0.0000       4.807596       130.8213 
 1190   0.0000       4.808973       130.8588 
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 1194   0.0000       4.832064       131.4872 
 1195   0.0000       4.842789       131.7790 
 1196   0.0000       4.855033       132.1122 
 1197   0.0000       4.857342       132.1750 
 1198   0.0000       4.863602       132.3453 
 1199   0.0000       4.867110       132.4408 
 1200   0.0000       4.869179       132.4971 
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 1203   0.0000       4.912196       133.6676 
 1204   0.0000       4.914052       133.7182 
 1205   0.0000       4.943903       134.5304 
 1206   0.0000       4.981857       135.5632 
 1207   0.0000       4.992705       135.8584 
 1208   0.0000       4.997343       135.9846 
 1209   0.0000       4.998985       136.0293 
 1210   0.0000       5.014399       136.4487 
 1211   0.0000       5.055446       137.5657 
 1212   0.0000       5.061887       137.7410 
 1213   0.0000       5.066962       137.8791 
 1214   0.0000       5.072164       138.0206 
 1215   0.0000       5.088245       138.4582 
 1216   0.0000       5.093695       138.6065 
 1217   0.0000       5.104990       138.9138 
 1218   0.0000       5.115295       139.1942 
 1219   0.0000       5.143765       139.9689 
 1220   0.0000       5.162309       140.4736 
 1221   0.0000       5.168894       140.6528 
 1222   0.0000       5.178913       140.9254 
 1223   0.0000       5.187075       141.1475 
 1224   0.0000       5.189102       141.2026 
 1225   0.0000       5.197652       141.4353 
 1226   0.0000       5.199401       141.4829 
 1227   0.0000       5.200609       141.5158 
 1228   0.0000       5.225628       142.1966 
 1229   0.0000       5.235553       142.4666 
 1230   0.0000       5.244405       142.7075 
 1231   0.0000       5.252544       142.9290 
 1232   0.0000       5.254900       142.9931 
 1233   0.0000       5.258791       143.0990 
 1234   0.0000       5.263726       143.2333 
 1235   0.0000       5.266708       143.3144 
 1236   0.0000       5.275228       143.5462 
 1237   0.0000       5.278744       143.6419 
 1238   0.0000       5.284091       143.7874 
 1239   0.0000       5.305053       144.3578 
 1240   0.0000       5.318113       144.7132 
 1241   0.0000       5.339768       145.3025 
 1242   0.0000       5.358345       145.8080 
 1243   0.0000       5.359934       145.8512 
 1244   0.0000       5.363133       145.9383 
 1245   0.0000       5.377015       146.3160 
 1246   0.0000       5.380957       146.4233 
 1247   0.0000       5.382595       146.4679 
 1248   0.0000       5.388453       146.6273 
 1249   0.0000       5.401419       146.9801 
 1250   0.0000       5.403670       147.0413 
 1251   0.0000       5.406437       147.1166 
 1252   0.0000       5.418522       147.4455 
 1253   0.0000       5.427024       147.6768 
 1254   0.0000       5.438114       147.9786 
 1255   0.0000       5.448661       148.2656 
 1256   0.0000       5.454596       148.4271 
 1257   0.0000       5.474289       148.9630 
 1258   0.0000       5.478003       149.0640 
 1259   0.0000       5.512564       150.0045 
 1260   0.0000      23.238928       632.3634 
 1261   0.0000      23.253731       632.7662 
 1262   0.0000      23.294158       633.8663 
 1263   0.0000      23.314917       634.4312 
 1264   0.0000      23.329485       634.8276 
 1265   0.0000      23.391299       636.5096 
 1266   0.0000      23.507845       639.6810 
 1267   0.0000      23.521800       640.0607 
 1268   0.0000      23.555413       640.9754 
 1269   0.0000      23.557278       641.0261 
 1270   0.0000      23.566509       641.2773 
 1271   0.0000      23.590950       641.9424 
 1272   0.0000      23.594145       642.0293 
 1273   0.0000      23.612060       642.5168 
 1274   0.0000      23.616800       642.6458 
 1275   0.0000      23.622287       642.7951 
 1276   0.0000      23.633307       643.0950 
 1277   0.0000      23.635927       643.1663 
 1278   0.0000      23.640719       643.2967 
 1279   0.0000      23.656428       643.7241 
 1280   0.0000      23.666158       643.9889 
 1281   0.0000      23.673570       644.1906 
 1282   0.0000      23.697107       644.8311 
 1283   0.0000      23.709397       645.1655 
 1284   0.0000      23.719070       645.4287 
 1285   0.0000      23.732041       645.7817 
 1286   0.0000      23.744952       646.1330 
 1287   0.0000      23.755055       646.4079 
 1288   0.0000      23.768784       646.7815 
 1289   0.0000      23.922960       650.9768 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.184038
   1 C :   -0.112920
   2 C :   -0.205736
   3 C :   -0.230715
   4 C :   -0.120370
   5 H :    0.091606
   6 H :    0.080099
   7 H :    0.079750
   8 H :    0.081809
   9 H :    0.092295
  10 H :    0.079960
  11 H :    0.086770
  12 H :    0.089214
  13 H :    0.096162
  14 H :    0.085113
  15 C :   -0.130827
  16 C :   -0.154938
  17 C :   -0.187369
  18 C :   -0.161153
  19 C :   -0.144746
  20 H :    0.052681
  21 H :    0.080204
  22 H :    0.073179
  23 H :    0.091239
  24 H :    0.071615
  25 H :    0.090371
  26 H :    0.073303
  27 H :    0.089540
  28 H :    0.078776
  29 H :    0.074938
  30 C :   -0.190975
  31 C :   -0.169407
  32 C :   -0.155203
  33 C :   -0.175785
  34 C :   -0.126576
  35 H :    0.084230
  36 H :    0.077999
  37 H :    0.092586
  38 H :    0.067554
  39 H :    0.082069
  40 H :    0.089348
  41 H :    0.097433
  42 H :    0.078102
  43 H :    0.077603
  44 H :    0.066361
  45 C :   -0.165398
  46 C :   -0.177598
  47 C :   -0.200898
  48 C :   -0.160444
  49 C :   -0.137335
  50 H :    0.085169
  51 H :    0.084845
  52 H :    0.084058
  53 H :    0.060912
  54 H :    0.095430
  55 H :    0.077471
  56 H :    0.086087
  57 H :    0.084779
  58 H :    0.078659
  59 H :    0.102035
  60 C :   -0.135287
  61 C :   -0.185374
  62 C :   -0.102423
  63 C :   -0.171042
  64 C :   -0.192343
  65 H :    0.091985
  66 H :    0.083902
  67 H :    0.083498
  68 H :    0.086948
  69 H :    0.084960
  70 H :    0.075631
  71 H :    0.067722
  72 H :    0.055216
  73 H :    0.080442
  74 H :    0.076918
  75 C :   -0.174179
  76 C :   -0.149121
  77 C :   -0.117202
  78 C :   -0.172138
  79 C :   -0.131782
  80 H :    0.072207
  81 H :    0.086097
  82 H :    0.059942
  83 H :    0.073361
  84 H :    0.076797
  85 H :    0.068140
  86 H :    0.072873
  87 H :    0.075086
  88 H :    0.063450
  89 H :    0.096790
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.242019
   1 C :   -0.245058
   2 C :   -0.250955
   3 C :   -0.240753
   4 C :   -0.247741
   5 H :    0.126849
   6 H :    0.126050
   7 H :    0.113864
   8 H :    0.126452
   9 H :    0.116119
  10 H :    0.123720
  11 H :    0.120660
  12 H :    0.112265
  13 H :    0.123847
  14 H :    0.125532
  15 C :   -0.237847
  16 C :   -0.232529
  17 C :   -0.232679
  18 C :   -0.233397
  19 C :   -0.239117
  20 H :    0.121591
  21 H :    0.123664
  22 H :    0.124565
  23 H :    0.103219
  24 H :    0.114729
  25 H :    0.118174
  26 H :    0.115247
  27 H :    0.117626
  28 H :    0.115153
  29 H :    0.119992
  30 C :   -0.253638
  31 C :   -0.260702
  32 C :   -0.233962
  33 C :   -0.234057
  34 C :   -0.248243
  35 H :    0.113247
  36 H :    0.126032
  37 H :    0.130143
  38 H :    0.128746
  39 H :    0.119125
  40 H :    0.120912
  41 H :    0.126464
  42 H :    0.123899
  43 H :    0.125591
  44 H :    0.122824
  45 C :   -0.250952
  46 C :   -0.243777
  47 C :   -0.247517
  48 C :   -0.229706
  49 C :   -0.237970
  50 H :    0.120700
  51 H :    0.126568
  52 H :    0.120212
  53 H :    0.132955
  54 H :    0.114286
  55 H :    0.119465
  56 H :    0.112776
  57 H :    0.118629
  58 H :    0.132599
  59 H :    0.119115
  60 C :   -0.227937
  61 C :   -0.250315
  62 C :   -0.250866
  63 C :   -0.263022
  64 C :   -0.237525
  65 H :    0.119921
  66 H :    0.125287
  67 H :    0.122632
  68 H :    0.126261
  69 H :    0.121098
  70 H :    0.133706
  71 H :    0.124756
  72 H :    0.124899
  73 H :    0.112898
  74 H :    0.118698
  75 C :   -0.227784
  76 C :   -0.233086
  77 C :   -0.253706
  78 C :   -0.242205
  79 C :   -0.247177
  80 H :    0.122025
  81 H :    0.113184
  82 H :    0.116168
  83 H :    0.125033
  84 H :    0.116915
  85 H :    0.118022
  86 H :    0.118487
  87 H :    0.116118
  88 H :    0.134872
  89 H :    0.121655

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.779588  s :     2.779588
      pz      :     1.008426  p :     3.016741
      px      :     1.007616
      py      :     1.000699
      dz2     :     0.047578  d :     0.403702
      dxz     :     0.074206
      dyz     :     0.105668
      dx2y2   :     0.088730
      dxy     :     0.087521
      f0      :     0.002955  f :     0.041988
      f+1     :     0.007228
      f-1     :     0.005437
      f+2     :     0.004920
      f-2     :     0.004801
      f+3     :     0.009346
      f-3     :     0.007301
  1 C s       :     2.759102  s :     2.759102
      pz      :     1.012241  p :     3.031862
      px      :     1.007321
      py      :     1.012301
      dz2     :     0.067279  d :     0.410771
      dxz     :     0.068380
      dyz     :     0.076578
      dx2y2   :     0.089999
      dxy     :     0.108535
      f0      :     0.004718  f :     0.043323
      f+1     :     0.002658
      f-1     :     0.004005
      f+2     :     0.006698
      f-2     :     0.008615
      f+3     :     0.009520
      f-3     :     0.007108
  2 C s       :     2.764712  s :     2.764712
      pz      :     1.025866  p :     3.038688
      px      :     0.996507
      py      :     1.016315
      dz2     :     0.038924  d :     0.406092
      dxz     :     0.077758
      dyz     :     0.097039
      dx2y2   :     0.103452
      dxy     :     0.088919
      f0      :     0.003058  f :     0.041463
      f+1     :     0.004577
      f-1     :     0.006589
      f+2     :     0.005882
      f-2     :     0.003865
      f+3     :     0.009636
      f-3     :     0.007855
  3 C s       :     2.780889  s :     2.780889
      pz      :     1.033746  p :     3.033657
      px      :     1.004132
      py      :     0.995779
      dz2     :     0.051253  d :     0.388049
      dxz     :     0.056217
      dyz     :     0.093575
      dx2y2   :     0.089985
      dxy     :     0.097019
      f0      :     0.003643  f :     0.038158
      f+1     :     0.003913
      f-1     :     0.004047
      f+2     :     0.005173
      f-2     :     0.005770
      f+3     :     0.006515
      f-3     :     0.009098
  4 C s       :     2.776001  s :     2.776001
      pz      :     1.021838  p :     3.030217
      px      :     1.003352
      py      :     1.005027
      dz2     :     0.068908  d :     0.400713
      dxz     :     0.064193
      dyz     :     0.073011
      dx2y2   :     0.106090
      dxy     :     0.088511
      f0      :     0.004197  f :     0.040809
      f+1     :     0.002601
      f-1     :     0.005694
      f+2     :     0.006544
      f-2     :     0.005496
      f+3     :     0.007772
      f-3     :     0.008505
  5 H s       :     0.820712  s :     0.820712
      pz      :     0.025511  p :     0.052439
      px      :     0.012413
      py      :     0.014515
  6 H s       :     0.818919  s :     0.818919
      pz      :     0.022095  p :     0.055031
      px      :     0.012437
      py      :     0.020499
  7 H s       :     0.815424  s :     0.815424
      pz      :     0.023996  p :     0.070712
      px      :     0.026111
      py      :     0.020605
  8 H s       :     0.821541  s :     0.821541
      pz      :     0.029228  p :     0.052008
      px      :     0.012083
      py      :     0.010697
  9 H s       :     0.820252  s :     0.820252
      pz      :     0.023480  p :     0.063629
      px      :     0.024891
      py      :     0.015258
 10 H s       :     0.818877  s :     0.818877
      pz      :     0.024632  p :     0.057403
      px      :     0.012722
      py      :     0.020049
 11 H s       :     0.824425  s :     0.824425
      pz      :     0.027971  p :     0.054915
      px      :     0.011243
      py      :     0.015701
 12 H s       :     0.824187  s :     0.824187
      pz      :     0.021270  p :     0.063548
      px      :     0.017182
      py      :     0.025096
 13 H s       :     0.819435  s :     0.819435
      pz      :     0.030705  p :     0.056718
      px      :     0.013096
      py      :     0.012918
 14 H s       :     0.818430  s :     0.818430
      pz      :     0.016970  p :     0.056038
      px      :     0.026565
      py      :     0.012503
 15 C s       :     2.766249  s :     2.766249
      pz      :     1.010256  p :     3.034448
      px      :     1.014715
      py      :     1.009477
      dz2     :     0.100548  d :     0.395812
      dxz     :     0.053006
      dyz     :     0.061585
      dx2y2   :     0.077201
      dxy     :     0.103472
      f0      :     0.005020  f :     0.041338
      f+1     :     0.004996
      f-1     :     0.003670
      f+2     :     0.007762
      f-2     :     0.006603
      f+3     :     0.005070
      f-3     :     0.008216
 16 C s       :     2.773406  s :     2.773406
      pz      :     1.011459  p :     3.025425
      px      :     1.005372
      py      :     1.008594
      dz2     :     0.083268  d :     0.394208
      dxz     :     0.042630
      dyz     :     0.112026
      dx2y2   :     0.100756
      dxy     :     0.055527
      f0      :     0.005667  f :     0.039490
      f+1     :     0.004952
      f-1     :     0.007029
      f+2     :     0.005340
      f-2     :     0.004486
      f+3     :     0.007793
      f-3     :     0.004223
 17 C s       :     2.783977  s :     2.783977
      pz      :     1.009125  p :     3.033054
      px      :     1.014899
      py      :     1.009030
      dz2     :     0.077858  d :     0.377806
      dxz     :     0.101292
      dyz     :     0.047418
      dx2y2   :     0.086460
      dxy     :     0.064779
      f0      :     0.005636  f :     0.037842
      f+1     :     0.005121
      f-1     :     0.006130
      f+2     :     0.005240
      f-2     :     0.005069
      f+3     :     0.006575
      f-3     :     0.004071
 18 C s       :     2.781565  s :     2.781565
      pz      :     1.012434  p :     3.032683
      px      :     1.015660
      py      :     1.004590
      dz2     :     0.092789  d :     0.380869
      dxz     :     0.036792
      dyz     :     0.075276
      dx2y2   :     0.076527
      dxy     :     0.099484
      f0      :     0.003800  f :     0.038280
      f+1     :     0.003098
      f-1     :     0.006545
      f+2     :     0.004748
      f-2     :     0.007656
      f+3     :     0.004883
      f-3     :     0.007551
 19 C s       :     2.770787  s :     2.770787
      pz      :     1.013353  p :     3.029825
      px      :     1.013781
      py      :     1.002691
      dz2     :     0.058014  d :     0.398525
      dxz     :     0.085784
      dyz     :     0.101610
      dx2y2   :     0.092707
      dxy     :     0.060410
      f0      :     0.006884  f :     0.039981
      f+1     :     0.004632
      f-1     :     0.005290
      f+2     :     0.006214
      f-2     :     0.005487
      f+3     :     0.005551
      f-3     :     0.005922
 20 H s       :     0.818238  s :     0.818238
      pz      :     0.034123  p :     0.060172
      px      :     0.012700
      py      :     0.013348
 21 H s       :     0.816407  s :     0.816407
      pz      :     0.015131  p :     0.059930
      px      :     0.025231
      py      :     0.019568
 22 H s       :     0.820357  s :     0.820357
      pz      :     0.012747  p :     0.055078
      px      :     0.030759
      py      :     0.011572
 23 H s       :     0.828895  s :     0.828895
      pz      :     0.028574  p :     0.067886
      px      :     0.016545
      py      :     0.022767
 24 H s       :     0.826631  s :     0.826631
      pz      :     0.023896  p :     0.058641
      px      :     0.022587
      py      :     0.012158
 25 H s       :     0.821408  s :     0.821408
      pz      :     0.014432  p :     0.060418
      px      :     0.014305
      py      :     0.031681
 26 H s       :     0.825935  s :     0.825935
      pz      :     0.032762  p :     0.058818
      px      :     0.011905
      py      :     0.014151
 27 H s       :     0.821960  s :     0.821960
      pz      :     0.013791  p :     0.060414
      px      :     0.028437
      py      :     0.018185
 28 H s       :     0.823484  s :     0.823484
      pz      :     0.021335  p :     0.061363
      px      :     0.013378
      py      :     0.026650
 29 H s       :     0.821539  s :     0.821539
      pz      :     0.017132  p :     0.058469
      px      :     0.027841
      py      :     0.013496
 30 C s       :     2.779341  s :     2.779341
      pz      :     0.994115  p :     3.028229
      px      :     1.016823
      py      :     1.017292
      dz2     :     0.067010  d :     0.404808
      dxz     :     0.098784
      dyz     :     0.092541
      dx2y2   :     0.073128
      dxy     :     0.073345
      f0      :     0.007984  f :     0.041259
      f+1     :     0.005879
      f-1     :     0.004943
      f+2     :     0.004350
      f-2     :     0.006998
      f+3     :     0.007355
      f-3     :     0.003751
 31 C s       :     2.786702  s :     2.786702
      pz      :     1.002091  p :     3.015794
      px      :     1.008927
      py      :     1.004776
      dz2     :     0.091952  d :     0.415705
      dxz     :     0.068365
      dyz     :     0.110714
      dx2y2   :     0.072743
      dxy     :     0.071930
      f0      :     0.007410  f :     0.042501
      f+1     :     0.009418
      f-1     :     0.005030
      f+2     :     0.005807
      f-2     :     0.004206
      f+3     :     0.003833
      f-3     :     0.006797
 32 C s       :     2.782815  s :     2.782815
      pz      :     1.010082  p :     3.030176
      px      :     1.002078
      py      :     1.018016
      dz2     :     0.091653  d :     0.381762
      dxz     :     0.104873
      dyz     :     0.058418
      dx2y2   :     0.081679
      dxy     :     0.045138
      f0      :     0.006385  f :     0.039209
      f+1     :     0.006802
      f-1     :     0.007634
      f+2     :     0.002959
      f-2     :     0.006935
      f+3     :     0.003152
      f-3     :     0.005342
 33 C s       :     2.796271  s :     2.796271
      pz      :     1.009329  p :     3.021327
      px      :     1.001993
      py      :     1.010005
      dz2     :     0.085307  d :     0.378433
      dxz     :     0.054431
      dyz     :     0.073865
      dx2y2   :     0.063230
      dxy     :     0.101600
      f0      :     0.003341  f :     0.038025
      f+1     :     0.005415
      f-1     :     0.007005
      f+2     :     0.007293
      f-2     :     0.004728
      f+3     :     0.005527
      f-3     :     0.004716
 34 C s       :     2.781439  s :     2.781439
      pz      :     1.006683  p :     3.035539
      px      :     1.011947
      py      :     1.016910
      dz2     :     0.100430  d :     0.392101
      dxz     :     0.070429
      dyz     :     0.085481
      dx2y2   :     0.104763
      dxy     :     0.030997
      f0      :     0.007974  f :     0.039163
      f+1     :     0.005550
      f-1     :     0.006213
      f+2     :     0.004681
      f-2     :     0.006987
      f+3     :     0.003765
      f-3     :     0.003993
 35 H s       :     0.826339  s :     0.826339
      pz      :     0.016874  p :     0.060414
      px      :     0.015114
      py      :     0.028427
 36 H s       :     0.822537  s :     0.822537
      pz      :     0.019374  p :     0.051431
      px      :     0.017065
      py      :     0.014993
 37 H s       :     0.822990  s :     0.822990
      pz      :     0.017814  p :     0.046867
      px      :     0.008682
      py      :     0.020370
 38 H s       :     0.817939  s :     0.817939
      pz      :     0.010929  p :     0.053315
      px      :     0.026364
      py      :     0.016022
 39 H s       :     0.819599  s :     0.819599
      pz      :     0.012857  p :     0.061276
      px      :     0.013493
      py      :     0.034926
 40 H s       :     0.819668  s :     0.819668
      pz      :     0.018621  p :     0.059420
      px      :     0.024810
      py      :     0.015989
 41 H s       :     0.821236  s :     0.821236
      pz      :     0.010105  p :     0.052300
      px      :     0.022604
      py      :     0.019591
 42 H s       :     0.818923  s :     0.818923
      pz      :     0.027279  p :     0.057179
      px      :     0.012639
      py      :     0.017260
 43 H s       :     0.816754  s :     0.816754
      pz      :     0.014407  p :     0.057656
      px      :     0.030814
      py      :     0.012434
 44 H s       :     0.816423  s :     0.816423
      pz      :     0.012588  p :     0.060753
      px      :     0.013357
      py      :     0.034808
 45 C s       :     2.792747  s :     2.792747
      pz      :     1.004860  p :     3.025173
      px      :     1.014094
      py      :     1.006219
      dz2     :     0.063277  d :     0.394333
      dxz     :     0.101244
      dyz     :     0.087352
      dx2y2   :     0.080719
      dxy     :     0.061741
      f0      :     0.007239  f :     0.038699
      f+1     :     0.002392
      f-1     :     0.008325
      f+2     :     0.005261
      f-2     :     0.005225
      f+3     :     0.005301
      f-3     :     0.004955
 46 C s       :     2.806189  s :     2.806189
      pz      :     1.010066  p :     3.016841
      px      :     1.004194
      py      :     1.002581
      dz2     :     0.097636  d :     0.383961
      dxz     :     0.063019
      dyz     :     0.095969
      dx2y2   :     0.065735
      dxy     :     0.061602
      f0      :     0.005720  f :     0.036786
      f+1     :     0.007084
      f-1     :     0.008841
      f+2     :     0.003980
      f-2     :     0.004346
      f+3     :     0.004256
      f-3     :     0.002559
 47 C s       :     2.784353  s :     2.784353
      pz      :     1.010563  p :     3.041232
      px      :     1.026341
      py      :     1.004327
      dz2     :     0.082717  d :     0.383502
      dxz     :     0.086824
      dyz     :     0.086676
      dx2y2   :     0.063770
      dxy     :     0.063515
      f0      :     0.007581  f :     0.038430
      f+1     :     0.005249
      f-1     :     0.007860
      f+2     :     0.004221
      f-2     :     0.005009
      f+3     :     0.004422
      f-3     :     0.004088
 48 C s       :     2.790363  s :     2.790363
      pz      :     0.987276  p :     3.027714
      px      :     1.044989
      py      :     0.995450
      dz2     :     0.062267  d :     0.376218
      dxz     :     0.071660
      dyz     :     0.109188
      dx2y2   :     0.075507
      dxy     :     0.057597
      f0      :     0.006987  f :     0.035411
      f+1     :     0.002643
      f-1     :     0.005898
      f+2     :     0.004990
      f-2     :     0.005563
      f+3     :     0.004257
      f-3     :     0.005074
 49 C s       :     2.791342  s :     2.791342
      pz      :     1.004725  p :     3.031361
      px      :     1.016023
      py      :     1.010613
      dz2     :     0.103208  d :     0.376686
      dxz     :     0.050529
      dyz     :     0.093100
      dx2y2   :     0.048459
      dxy     :     0.081390
      f0      :     0.005217  f :     0.038581
      f+1     :     0.006638
      f-1     :     0.007806
      f+2     :     0.007288
      f-2     :     0.005578
      f+3     :     0.003720
      f-3     :     0.002334
 50 H s       :     0.821863  s :     0.821863
      pz      :     0.021536  p :     0.057436
      px      :     0.023504
      py      :     0.012397
 51 H s       :     0.821938  s :     0.821938
      pz      :     0.015193  p :     0.051494
      px      :     0.025857
      py      :     0.010444
 52 H s       :     0.823133  s :     0.823133
      pz      :     0.013322  p :     0.056656
      px      :     0.017846
      py      :     0.025488
 53 H s       :     0.821913  s :     0.821913
      pz      :     0.008781  p :     0.045132
      px      :     0.027463
      py      :     0.008887
 54 H s       :     0.822076  s :     0.822076
      pz      :     0.019877  p :     0.063638
      px      :     0.022164
      py      :     0.021597
 55 H s       :     0.824785  s :     0.824785
      pz      :     0.014172  p :     0.055750
      px      :     0.029737
      py      :     0.011841
 56 H s       :     0.821317  s :     0.821317
      pz      :     0.019415  p :     0.065907
      px      :     0.031539
      py      :     0.014953
 57 H s       :     0.825033  s :     0.825033
      pz      :     0.021246  p :     0.056338
      px      :     0.017315
      py      :     0.017777
 58 H s       :     0.814320  s :     0.814320
      pz      :     0.011402  p :     0.053082
      px      :     0.030400
      py      :     0.011280
 59 H s       :     0.821944  s :     0.821944
      pz      :     0.011744  p :     0.058941
      px      :     0.021098
      py      :     0.026099
 60 C s       :     2.793769  s :     2.793769
      pz      :     1.000039  p :     3.024164
      px      :     1.016917
      py      :     1.007208
      dz2     :     0.070803  d :     0.372690
      dxz     :     0.083349
      dyz     :     0.076881
      dx2y2   :     0.053656
      dxy     :     0.088001
      f0      :     0.004533  f :     0.037315
      f+1     :     0.006417
      f-1     :     0.006160
      f+2     :     0.005623
      f-2     :     0.004836
      f+3     :     0.004488
      f-3     :     0.005259
 61 C s       :     2.784978  s :     2.784978
      pz      :     1.011495  p :     3.020513
      px      :     1.009476
      py      :     0.999541
      dz2     :     0.103275  d :     0.404654
      dxz     :     0.096180
      dyz     :     0.069808
      dx2y2   :     0.103836
      dxy     :     0.031555
      f0      :     0.007536  f :     0.040170
      f+1     :     0.006467
      f-1     :     0.007143
      f+2     :     0.005205
      f-2     :     0.007520
      f+3     :     0.002525
      f-3     :     0.003775
 62 C s       :     2.765488  s :     2.765488
      pz      :     0.999382  p :     3.022365
      px      :     1.010109
      py      :     1.012875
      dz2     :     0.065290  d :     0.419766
      dxz     :     0.102058
      dyz     :     0.101833
      dx2y2   :     0.071484
      dxy     :     0.079102
      f0      :     0.009417  f :     0.043248
      f+1     :     0.004146
      f-1     :     0.005946
      f+2     :     0.004817
      f-2     :     0.007457
      f+3     :     0.004075
      f-3     :     0.007389
 63 C s       :     2.768747  s :     2.768747
      pz      :     1.012085  p :     3.028733
      px      :     1.009369
      py      :     1.007280
      dz2     :     0.089293  d :     0.420311
      dxz     :     0.104681
      dyz     :     0.064924
      dx2y2   :     0.079715
      dxy     :     0.081698
      f0      :     0.008781  f :     0.045231
      f+1     :     0.004470
      f-1     :     0.009426
      f+2     :     0.007186
      f-2     :     0.004523
      f+3     :     0.006026
      f-3     :     0.004819
 64 C s       :     2.775036  s :     2.775036
      pz      :     1.008747  p :     3.029913
      px      :     1.018210
      py      :     1.002956
      dz2     :     0.093047  d :     0.392209
      dxz     :     0.064370
      dyz     :     0.107718
      dx2y2   :     0.089938
      dxy     :     0.037135
      f0      :     0.008535  f :     0.040368
      f+1     :     0.007609
      f-1     :     0.005844
      f+2     :     0.004098
      f-2     :     0.006888
      f+3     :     0.004540
      f-3     :     0.002854
 65 H s       :     0.822674  s :     0.822674
      pz      :     0.013195  p :     0.057404
      px      :     0.022650
      py      :     0.021560
 66 H s       :     0.821147  s :     0.821147
      pz      :     0.024098  p :     0.053566
      px      :     0.015449
      py      :     0.014019
 67 H s       :     0.822564  s :     0.822564
      pz      :     0.013429  p :     0.054804
      px      :     0.029045
      py      :     0.012330
 68 H s       :     0.822215  s :     0.822215
      pz      :     0.010254  p :     0.051524
      px      :     0.010182
      py      :     0.031088
 69 H s       :     0.817967  s :     0.817967
      pz      :     0.018552  p :     0.060936
      px      :     0.028386
      py      :     0.013998
 70 H s       :     0.812171  s :     0.812171
      pz      :     0.016364  p :     0.054123
      px      :     0.018404
      py      :     0.019356
 71 H s       :     0.820100  s :     0.820100
      pz      :     0.012286  p :     0.055144
      px      :     0.015640
      py      :     0.027219
 72 H s       :     0.817831  s :     0.817831
      pz      :     0.020153  p :     0.057269
      px      :     0.026156
      py      :     0.010960
 73 H s       :     0.824171  s :     0.824171
      pz      :     0.018401  p :     0.062931
      px      :     0.015013
      py      :     0.029517
 74 H s       :     0.819227  s :     0.819227
      pz      :     0.015383  p :     0.062075
      px      :     0.033778
      py      :     0.012915
 75 C s       :     2.778203  s :     2.778203
      pz      :     1.011679  p :     3.026062
      px      :     1.015359
      py      :     0.999023
      dz2     :     0.071178  d :     0.383829
      dxz     :     0.097915
      dyz     :     0.069602
      dx2y2   :     0.063292
      dxy     :     0.081841
      f0      :     0.005403  f :     0.039690
      f+1     :     0.005781
      f-1     :     0.006101
      f+2     :     0.008712
      f-2     :     0.003870
      f+3     :     0.002937
      f-3     :     0.006886
 76 C s       :     2.766989  s :     2.766989
      pz      :     1.021073  p :     3.019317
      px      :     1.011691
      py      :     0.986553
      dz2     :     0.089723  d :     0.403477
      dxz     :     0.056941
      dyz     :     0.112952
      dx2y2   :     0.094547
      dxy     :     0.049315
      f0      :     0.008114  f :     0.043303
      f+1     :     0.007183
      f-1     :     0.006744
      f+2     :     0.004025
      f-2     :     0.008230
      f+3     :     0.005958
      f-3     :     0.003049
 77 C s       :     2.732569  s :     2.732569
      pz      :     1.017533  p :     3.032153
      px      :     1.014391
      py      :     1.000229
      dz2     :     0.094104  d :     0.440033
      dxz     :     0.099573
      dyz     :     0.084783
      dx2y2   :     0.058436
      dxy     :     0.103136
      f0      :     0.008424  f :     0.048951
      f+1     :     0.004928
      f-1     :     0.010838
      f+2     :     0.007583
      f-2     :     0.005028
      f+3     :     0.006366
      f-3     :     0.005784
 78 C s       :     2.748252  s :     2.748252
      pz      :     0.998010  p :     3.019422
      px      :     1.014551
      py      :     1.006862
      dz2     :     0.093090  d :     0.428462
      dxz     :     0.062145
      dyz     :     0.103088
      dx2y2   :     0.096361
      dxy     :     0.073778
      f0      :     0.005324  f :     0.046069
      f+1     :     0.005258
      f-1     :     0.009342
      f+2     :     0.004614
      f-2     :     0.008483
      f+3     :     0.005636
      f-3     :     0.007412
 79 C s       :     2.766589  s :     2.766589
      pz      :     1.007911  p :     3.024489
      px      :     1.006347
      py      :     1.010231
      dz2     :     0.095676  d :     0.411563
      dxz     :     0.083559
      dyz     :     0.100075
      dx2y2   :     0.041952
      dxy     :     0.090301
      f0      :     0.010492  f :     0.044536
      f+1     :     0.004099
      f-1     :     0.006419
      f+2     :     0.006684
      f-2     :     0.009404
      f+3     :     0.002841
      f-3     :     0.004597
 80 H s       :     0.821169  s :     0.821169
      pz      :     0.023887  p :     0.056807
      px      :     0.020940
      py      :     0.011979
 81 H s       :     0.823200  s :     0.823200
      pz      :     0.014650  p :     0.063616
      px      :     0.029125
      py      :     0.019840
 82 H s       :     0.823101  s :     0.823101
      pz      :     0.013698  p :     0.060731
      px      :     0.034000
      py      :     0.013032
 83 H s       :     0.817039  s :     0.817039
      pz      :     0.019802  p :     0.057928
      px      :     0.014892
      py      :     0.023234
 84 H s       :     0.817346  s :     0.817346
      pz      :     0.022246  p :     0.065739
      px      :     0.026203
      py      :     0.017289
 85 H s       :     0.813581  s :     0.813581
      pz      :     0.016892  p :     0.068397
      px      :     0.024339
      py      :     0.027165
 86 H s       :     0.818786  s :     0.818786
      pz      :     0.027703  p :     0.062727
      px      :     0.017827
      py      :     0.017196
 87 H s       :     0.820879  s :     0.820879
      pz      :     0.015446  p :     0.063003
      px      :     0.032841
      py      :     0.014716
 88 H s       :     0.804325  s :     0.804325
      pz      :     0.018754  p :     0.060803
      px      :     0.021447
      py      :     0.020602
 89 H s       :     0.822024  s :     0.822024
      pz      :     0.012904  p :     0.056321
      px      :     0.026588
      py      :     0.016829


                      *****************************
                      * 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      6.1840     6.0000    -0.1840     3.9522     3.9522    -0.0000
  1 C      6.1129     6.0000    -0.1129     3.8803     3.8803    -0.0000
  2 C      6.2057     6.0000    -0.2057     3.8768     3.8768     0.0000
  3 C      6.2307     6.0000    -0.2307     3.8685     3.8685     0.0000
  4 C      6.1204     6.0000    -0.1204     3.8634     3.8634     0.0000
  5 H      0.9084     1.0000     0.0916     0.9710     0.9710    -0.0000
  6 H      0.9199     1.0000     0.0801     0.9746     0.9746    -0.0000
  7 H      0.9202     1.0000     0.0798     0.9816     0.9816     0.0000
  8 H      0.9182     1.0000     0.0818     0.9764     0.9764    -0.0000
  9 H      0.9077     1.0000     0.0923     0.9706     0.9706     0.0000
 10 H      0.9200     1.0000     0.0800     0.9734     0.9734     0.0000
 11 H      0.9132     1.0000     0.0868     0.9706     0.9706     0.0000
 12 H      0.9108     1.0000     0.0892     0.9708     0.9708    -0.0000
 13 H      0.9038     1.0000     0.0962     0.9701     0.9701     0.0000
 14 H      0.9149     1.0000     0.0851     0.9725     0.9725    -0.0000
 15 C      6.1308     6.0000    -0.1308     3.9181     3.9181    -0.0000
 16 C      6.1549     6.0000    -0.1549     3.9006     3.9006    -0.0000
 17 C      6.1874     6.0000    -0.1874     3.8871     3.8871    -0.0000
 18 C      6.1612     6.0000    -0.1612     3.8811     3.8811     0.0000
 19 C      6.1447     6.0000    -0.1447     3.9104     3.9104    -0.0000
 20 H      0.9473     1.0000     0.0527     1.0044     1.0044     0.0000
 21 H      0.9198     1.0000     0.0802     0.9794     0.9794    -0.0000
 22 H      0.9268     1.0000     0.0732     0.9722     0.9722     0.0000
 23 H      0.9088     1.0000     0.0912     0.9724     0.9724     0.0000
 24 H      0.9284     1.0000     0.0716     0.9779     0.9779    -0.0000
 25 H      0.9096     1.0000     0.0904     0.9767     0.9767    -0.0000
 26 H      0.9267     1.0000     0.0733     0.9781     0.9781     0.0000
 27 H      0.9105     1.0000     0.0895     0.9722     0.9722     0.0000
 28 H      0.9212     1.0000     0.0788     0.9738     0.9738    -0.0000
 29 H      0.9251     1.0000     0.0749     0.9811     0.9811     0.0000
 30 C      6.1910     6.0000    -0.1910     3.8751     3.8751    -0.0000
 31 C      6.1694     6.0000    -0.1694     3.8621     3.8621    -0.0000
 32 C      6.1552     6.0000    -0.1552     3.9249     3.9249    -0.0000
 33 C      6.1758     6.0000    -0.1758     3.9017     3.9017     0.0000
 34 C      6.1266     6.0000    -0.1266     3.8515     3.8515    -0.0000
 35 H      0.9158     1.0000     0.0842     0.9770     0.9770    -0.0000
 36 H      0.9220     1.0000     0.0780     0.9728     0.9728    -0.0000
 37 H      0.9074     1.0000     0.0926     0.9705     0.9705    -0.0000
 38 H      0.9324     1.0000     0.0676     0.9776     0.9776    -0.0000
 39 H      0.9179     1.0000     0.0821     0.9840     0.9840    -0.0000
 40 H      0.9107     1.0000     0.0893     0.9727     0.9727    -0.0000
 41 H      0.9026     1.0000     0.0974     0.9704     0.9704     0.0000
 42 H      0.9219     1.0000     0.0781     0.9798     0.9798    -0.0000
 43 H      0.9224     1.0000     0.0776     0.9764     0.9764    -0.0000
 44 H      0.9336     1.0000     0.0664     0.9986     0.9986     0.0000
 45 C      6.1654     6.0000    -0.1654     3.8815     3.8815    -0.0000
 46 C      6.1776     6.0000    -0.1776     3.8580     3.8580    -0.0000
 47 C      6.2009     6.0000    -0.2009     3.8805     3.8805     0.0000
 48 C      6.1604     6.0000    -0.1604     3.8857     3.8857     0.0000
 49 C      6.1373     6.0000    -0.1373     3.9202     3.9202    -0.0000
 50 H      0.9148     1.0000     0.0852     0.9777     0.9777    -0.0000
 51 H      0.9152     1.0000     0.0848     0.9722     0.9722     0.0000
 52 H      0.9159     1.0000     0.0841     0.9742     0.9742    -0.0000
 53 H      0.9391     1.0000     0.0609     0.9778     0.9778    -0.0000
 54 H      0.9046     1.0000     0.0954     0.9748     0.9748    -0.0000
 55 H      0.9225     1.0000     0.0775     0.9715     0.9715    -0.0000
 56 H      0.9139     1.0000     0.0861     0.9753     0.9753     0.0000
 57 H      0.9152     1.0000     0.0848     0.9742     0.9742     0.0000
 58 H      0.9213     1.0000     0.0787     0.9779     0.9779    -0.0000
 59 H      0.8980     1.0000     0.1020     0.9727     0.9727    -0.0000
 60 C      6.1353     6.0000    -0.1353     3.8944     3.8944     0.0000
 61 C      6.1854     6.0000    -0.1854     3.9104     3.9104    -0.0000
 62 C      6.1024     6.0000    -0.1024     3.8680     3.8680    -0.0000
 63 C      6.1710     6.0000    -0.1710     3.8444     3.8444    -0.0000
 64 C      6.1923     6.0000    -0.1923     3.8965     3.8965     0.0000
 65 H      0.9080     1.0000     0.0920     0.9759     0.9759     0.0000
 66 H      0.9161     1.0000     0.0839     0.9788     0.9788     0.0000
 67 H      0.9165     1.0000     0.0835     0.9720     0.9720     0.0000
 68 H      0.9131     1.0000     0.0869     0.9742     0.9742    -0.0000
 69 H      0.9150     1.0000     0.0850     0.9813     0.9813    -0.0000
 70 H      0.9244     1.0000     0.0756     0.9769     0.9769    -0.0000
 71 H      0.9323     1.0000     0.0677     0.9747     0.9747     0.0000
 72 H      0.9448     1.0000     0.0552     0.9847     0.9847    -0.0000
 73 H      0.9196     1.0000     0.0804     0.9767     0.9767     0.0000
 74 H      0.9231     1.0000     0.0769     0.9755     0.9755     0.0000
 75 C      6.1742     6.0000    -0.1742     3.9200     3.9200     0.0000
 76 C      6.1491     6.0000    -0.1491     3.8892     3.8892    -0.0000
 77 C      6.1172     6.0000    -0.1172     3.8916     3.8916    -0.0000
 78 C      6.1721     6.0000    -0.1721     3.9122     3.9122     0.0000
 79 C      6.1318     6.0000    -0.1318     3.8585     3.8585     0.0000
 80 H      0.9278     1.0000     0.0722     0.9793     0.9793     0.0000
 81 H      0.9139     1.0000     0.0861     0.9764     0.9764     0.0000
 82 H      0.9401     1.0000     0.0599     0.9905     0.9905    -0.0000
 83 H      0.9266     1.0000     0.0734     0.9773     0.9773     0.0000
 84 H      0.9232     1.0000     0.0768     0.9779     0.9779     0.0000
 85 H      0.9319     1.0000     0.0681     0.9795     0.9795    -0.0000
 86 H      0.9271     1.0000     0.0729     0.9753     0.9753    -0.0000
 87 H      0.9249     1.0000     0.0751     0.9786     0.9786     0.0000
 88 H      0.9365     1.0000     0.0635     0.9778     0.9778     0.0000
 89 H      0.9032     1.0000     0.0968     0.9741     0.9741     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9865 B(  0-C ,  4-C ) :   0.9908 B(  0-C ,  5-H ) :   0.9847 
B(  0-C ,  6-H ) :   0.9993 B(  1-C ,  2-C ) :   0.9530 B(  1-C ,  7-H ) :   1.0051 
B(  1-C ,  8-H ) :   0.9864 B(  2-C ,  3-C ) :   0.9633 B(  2-C ,  9-H ) :   0.9952 
B(  2-C , 10-H ) :   0.9966 B(  3-C ,  4-C ) :   0.9457 B(  3-C , 11-H ) :   0.9920 
B(  3-C , 12-H ) :   0.9988 B(  4-C , 13-H ) :   0.9875 B(  4-C , 14-H ) :   0.9906 
B( 15-C , 16-C ) :   0.9777 B( 15-C , 19-C ) :   0.9760 B( 15-C , 20-H ) :   0.9934 
B( 15-C , 21-H ) :   0.9971 B( 16-C , 17-C ) :   0.9652 B( 16-C , 22-H ) :   0.9987 
B( 16-C , 23-H ) :   0.9959 B( 17-C , 18-C ) :   0.9657 B( 17-C , 24-H ) :   0.9955 
B( 17-C , 25-H ) :   0.9909 B( 18-C , 19-C ) :   0.9668 B( 18-C , 26-H ) :   0.9918 
B( 18-C , 27-H ) :   0.9902 B( 19-C , 28-H ) :   0.9969 B( 19-C , 29-H ) :   0.9973 
B( 30-C , 31-C ) :   0.9533 B( 30-C , 34-C ) :   0.9616 B( 30-C , 35-H ) :   0.9908 
B( 30-C , 36-H ) :   0.9914 B( 31-C , 32-C ) :   0.9773 B( 31-C , 37-H ) :   0.9841 
B( 31-C , 38-H ) :   0.9964 B( 32-C , 33-C ) :   0.9844 B( 32-C , 39-H ) :   0.9889 
B( 32-C , 40-H ) :   0.9878 B( 33-C , 34-C ) :   0.9573 B( 33-C , 41-H ) :   0.9835 
B( 33-C , 42-H ) :   0.9922 B( 34-C , 43-H ) :   0.9938 B( 34-C , 44-H ) :   0.9973 
B( 45-C , 46-C ) :   0.9491 B( 45-C , 49-C ) :   0.9800 B( 45-C , 50-H ) :   0.9952 
B( 45-C , 51-H ) :   0.9922 B( 46-C , 47-C ) :   0.9697 B( 46-C , 52-H ) :   0.9895 
B( 46-C , 53-H ) :   0.9922 B( 47-C , 48-C ) :   0.9531 B( 47-C , 54-H ) :   0.9927 
B( 47-C , 55-H ) :   0.9917 B( 48-C , 49-C ) :   0.9869 B( 48-C , 56-H ) :   1.0004 
B( 48-C , 57-H ) :   0.9924 B( 49-C , 58-H ) :   0.9958 B( 49-C , 59-H ) :   0.9795 
B( 60-C , 61-C ) :   0.9795 B( 60-C , 64-C ) :   0.9714 B( 60-C , 65-H ) :   0.9875 
B( 60-C , 66-H ) :   0.9942 B( 61-C , 62-C ) :   0.9720 B( 61-C , 67-H ) :   0.9936 
B( 61-C , 68-H ) :   0.9938 B( 62-C , 63-C ) :   0.9615 B( 62-C , 69-H ) :   0.9898 
B( 62-C , 70-H ) :   0.9945 B( 63-C , 64-C ) :   0.9517 B( 63-C , 71-H ) :   0.9869 
B( 63-C , 72-H ) :   0.9976 B( 64-C , 73-H ) :   1.0031 B( 64-C , 74-H ) :   1.0021 
B( 75-C , 76-C ) :   0.9763 B( 75-C , 79-C ) :   0.9700 B( 75-C , 80-H ) :   0.9883 
B( 75-C , 81-H ) :   0.9905 B( 76-C , 77-C ) :   0.9579 B( 76-C , 82-H ) :   0.9978 
B( 76-C , 83-H ) :   0.9940 B( 77-C , 78-C ) :   0.9740 B( 77-C , 84-H ) :   0.9982 
B( 77-C , 85-H ) :   1.0018 B( 78-C , 79-C ) :   0.9558 B( 78-C , 86-H ) :   0.9997 
B( 78-C , 87-H ) :   0.9918 B( 79-C , 88-H ) :   1.0049 B( 79-C , 89-H ) :   0.9809 


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

Total SCF time: 0 days 0 hours 3 min 53 sec 

Total time                  ....     233.538 sec
Sum of individual times     ....     229.547 sec  ( 98.3%)

Fock matrix formation       ....     215.541 sec  ( 92.3%)
  Split-RI-J                ....      20.170 sec  (  9.4% of F)
  Chain of spheres X        ....     194.467 sec  ( 90.2% of F)
Diagonalization             ....       2.115 sec  (  0.9%)
Density matrix formation    ....       0.364 sec  (  0.2%)
Population analysis         ....       0.531 sec  (  0.2%)
Initial guess               ....       1.953 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.713 sec  (  0.7%)
SOSCF solution              ....       1.940 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 290.4 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 (    0.155 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.964 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 (    1.744 sec)
  Aux angular momentum 1               ... done (    2.719 sec)
  Aux angular momentum 2               ... done (    2.873 sec)
  Aux angular momentum 3               ... done (    2.502 sec)
  Aux angular momentum 4               ... done (    0.796 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.571 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.860 sec

IA-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.147 sec

  Phase 2 completed in     7.607 sec
RI-Integral transformation completed in    19.188 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 =  1241.894 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.069133187 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                  ...    24106
Total number of batches                      ...      422
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4108.0 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6505e-01 (   9.1 sec)
     CP-SCF ITERATION   1:   3.5112e-02 (   9.0 sec)
     CP-SCF ITERATION   2:   7.7382e-03 (   9.1 sec)
     CP-SCF ITERATION   3:   1.5300e-03 (   9.1 sec)
     CP-SCF ITERATION   4:   4.6119e-04 (   9.2 sec)
     CP-SCF ITERATION   5:   9.5862e-05 (   9.1 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

------------------------------------
ENERGY WEIGHTED DENSITY FINALIZATION
------------------------------------

Gathering the parts of the W-matrix              ... done
Forming the Z-density                            ... done
Transforming Z to the AO basis                   ... done
Calculating G(Z)                                 ... done
Finalizing the W-matrix                          ... done
Transforming W to the AO basis and storing       ... done
Entering the RIJONX and RIJCOSX sections

 <<< Calculate the Separable Gradient (Coulomb contribution) with J-auxbasis >>> 

Starting the three-index derivative integrals:

 <<< Calculate the Non-Separable Gradient with C-auxbasis >>>

Starting the three-index derivative integrals:
Operator 0  - Memory available             ...  4500 MB
Operator 0  - Memory needed per MO         ...  62.6 MB
Operator 0  - Number of orbitals per batch ... 6
Operator 0  - Number of batches            ... 1

OPERATOR  0   PASS   0:  MOs    30 ...   35 +   36 ...   41 +   42 ...   47 +   48 ...   53
                            +   54 ...   59 +   60 ...   65 +   66 ...   71 +   72 ...   77
                            +   78 ...   83 +   84 ...   89 +   90 ...   95 +   96 ...  101
                            +  102 ...  107 +  108 ...  113 +  114 ...  119

----------------------------------
MP2 DERIVATIVE INTEGRAL GENERATION
----------------------------------


Input Correlated Electron Density   ... MyMol.pmp2re
Input Energy Weighted Density       ... MyMol.wmp2.tmp
Input SCF Electron Density          ... MyMol.scfp

One-Electron Terms    ...
                        ... One-Electron Terms done

-----------------------------------------------------------
MP2 COSX Grid Generation
-----------------------------------------------------------

General Integration Accuracy     IntAcc      ... 4.871
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   404196
Total number of batches                      ...     6362
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4491
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 :   -0.191953
   1 C :   -0.120904
   2 C :   -0.213194
   3 C :   -0.238054
   4 C :   -0.128862
   5 H :    0.095327
   6 H :    0.084077
   7 H :    0.083877
   8 H :    0.085207
   9 H :    0.096394
  10 H :    0.083666
  11 H :    0.090716
  12 H :    0.092995
  13 H :    0.100314
  14 H :    0.089031
  15 C :   -0.137830
  16 C :   -0.163335
  17 C :   -0.194607
  18 C :   -0.169371
  19 C :   -0.152362
  20 H :    0.056410
  21 H :    0.084228
  22 H :    0.077354
  23 H :    0.094769
  24 H :    0.075388
  25 H :    0.094299
  26 H :    0.076907
  27 H :    0.093609
  28 H :    0.082603
  29 H :    0.078536
  30 C :   -0.198824
  31 C :   -0.177005
  32 C :   -0.162912
  33 C :   -0.183379
  34 C :   -0.134054
  35 H :    0.088001
  36 H :    0.081889
  37 H :    0.096420
  38 H :    0.071442
  39 H :    0.085849
  40 H :    0.093275
  41 H :    0.101194
  42 H :    0.081949
  43 H :    0.081705
  44 H :    0.070035
  45 C :   -0.173036
  46 C :   -0.184882
  47 C :   -0.207906
  48 C :   -0.168448
  49 C :   -0.144935
  50 H :    0.088870
  51 H :    0.088625
  52 H :    0.088045
  53 H :    0.064839
  54 H :    0.099156
  55 H :    0.081323
  56 H :    0.089861
  57 H :    0.088457
  58 H :    0.082511
  59 H :    0.105722
  60 C :   -0.143087
  61 C :   -0.193178
  62 C :   -0.110075
  63 C :   -0.178521
  64 C :   -0.200392
  65 H :    0.095688
  66 H :    0.087739
  67 H :    0.087253
  68 H :    0.090713
  69 H :    0.088888
  70 H :    0.079501
  71 H :    0.071617
  72 H :    0.059291
  73 H :    0.084266
  74 H :    0.080954
  75 C :   -0.181967
  76 C :   -0.156286
  77 C :   -0.124838
  78 C :   -0.180218
  79 C :   -0.139073
  80 H :    0.075980
  81 H :    0.089965
  82 H :    0.063410
  83 H :    0.077264
  84 H :    0.080601
  85 H :    0.072025
  86 H :    0.076796
  87 H :    0.078830
  88 H :    0.067252
  89 H :    0.100581
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.245693
   1 C :   -0.247995
   2 C :   -0.254180
   3 C :   -0.244757
   4 C :   -0.251005
   5 H :    0.128611
   6 H :    0.127723
   7 H :    0.115470
   8 H :    0.128086
   9 H :    0.117856
  10 H :    0.125328
  11 H :    0.122417
  12 H :    0.113988
  13 H :    0.125633
  14 H :    0.127195
  15 C :   -0.240858
  16 C :   -0.235997
  17 C :   -0.236412
  18 C :   -0.237050
  19 C :   -0.242390
  20 H :    0.123379
  21 H :    0.125287
  22 H :    0.126210
  23 H :    0.104924
  24 H :    0.116447
  25 H :    0.119993
  26 H :    0.116924
  27 H :    0.119401
  28 H :    0.116802
  29 H :    0.121623
  30 C :   -0.257068
  31 C :   -0.264204
  32 C :   -0.237256
  33 C :   -0.237955
  34 C :   -0.251619
  35 H :    0.114998
  36 H :    0.127714
  37 H :    0.131963
  38 H :    0.130353
  39 H :    0.120910
  40 H :    0.122691
  41 H :    0.128333
  42 H :    0.125683
  43 H :    0.127278
  44 H :    0.124631
  45 C :   -0.254306
  46 C :   -0.247735
  47 C :   -0.250750
  48 C :   -0.233506
  49 C :   -0.241395
  50 H :    0.122474
  51 H :    0.128358
  52 H :    0.122125
  53 H :    0.134766
  54 H :    0.116119
  55 H :    0.121219
  56 H :    0.114521
  57 H :    0.120444
  58 H :    0.134306
  59 H :    0.121026
  60 C :   -0.231827
  61 C :   -0.253957
  62 C :   -0.253779
  63 C :   -0.266286
  64 C :   -0.240986
  65 H :    0.121776
  66 H :    0.127091
  67 H :    0.124350
  68 H :    0.128047
  69 H :    0.122857
  70 H :    0.135280
  71 H :    0.126392
  72 H :    0.126522
  73 H :    0.114611
  74 H :    0.120359
  75 C :   -0.231480
  76 C :   -0.236750
  77 C :   -0.256032
  78 C :   -0.245218
  79 C :   -0.250473
  80 H :    0.123721
  81 H :    0.114948
  82 H :    0.117757
  83 H :    0.126671
  84 H :    0.118443
  85 H :    0.119464
  86 H :    0.120011
  87 H :    0.117701
  88 H :    0.136232
  89 H :    0.123479

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.777869  s :     2.777869
      pz      :     1.000957  p :     2.991052
      px      :     0.997905
      py      :     0.992191
      dz2     :     0.053234  d :     0.428978
      dxz     :     0.079148
      dyz     :     0.110559
      dx2y2   :     0.093142
      dxy     :     0.092896
      f0      :     0.003730  f :     0.047794
      f+1     :     0.007926
      f-1     :     0.006310
      f+2     :     0.005699
      f-2     :     0.005842
      f+3     :     0.010096
      f-3     :     0.008191
  1 C s       :     2.757335  s :     2.757335
      pz      :     1.004767  p :     3.005290
      px      :     0.998228
      py      :     1.002294
      dz2     :     0.072722  d :     0.436158
      dxz     :     0.073737
      dyz     :     0.081635
      dx2y2   :     0.095128
      dxy     :     0.112936
      f0      :     0.005579  f :     0.049212
      f+1     :     0.003475
      f-1     :     0.004852
      f+2     :     0.007457
      f-2     :     0.009356
      f+3     :     0.010289
      f-3     :     0.008204
  2 C s       :     2.762970  s :     2.762970
      pz      :     1.017835  p :     3.011947
      px      :     0.987352
      py      :     1.006760
      dz2     :     0.044736  d :     0.431916
      dxz     :     0.082998
      dyz     :     0.101897
      dx2y2   :     0.108996
      dxy     :     0.093290
      f0      :     0.003817  f :     0.047346
      f+1     :     0.005283
      f-1     :     0.007382
      f+2     :     0.006986
      f-2     :     0.004629
      f+3     :     0.010448
      f-3     :     0.008801
  3 C s       :     2.779197  s :     2.779197
      pz      :     1.026106  p :     3.007442
      px      :     0.994515
      py      :     0.986821
      dz2     :     0.057117  d :     0.414188
      dxz     :     0.061618
      dyz     :     0.098478
      dx2y2   :     0.095127
      dxy     :     0.101849
      f0      :     0.004404  f :     0.043931
      f+1     :     0.004593
      f-1     :     0.004938
      f+2     :     0.006009
      f-2     :     0.006529
      f+3     :     0.007599
      f-3     :     0.009859
  4 C s       :     2.774288  s :     2.774288
      pz      :     1.014165  p :     3.003899
      px      :     0.994821
      py      :     0.994912
      dz2     :     0.074313  d :     0.426176
      dxz     :     0.069717
      dyz     :     0.077949
      dx2y2   :     0.110311
      dxy     :     0.093886
      f0      :     0.005050  f :     0.046642
      f+1     :     0.003377
      f-1     :     0.006520
      f+2     :     0.007255
      f-2     :     0.006369
      f+3     :     0.008770
      f-3     :     0.009301
  5 H s       :     0.813437  s :     0.813437
      pz      :     0.027792  p :     0.057951
      px      :     0.013930
      py      :     0.016229
  6 H s       :     0.811571  s :     0.811571
      pz      :     0.024172  p :     0.060707
      px      :     0.013872
      py      :     0.022663
  7 H s       :     0.808103  s :     0.808103
      pz      :     0.025808  p :     0.076427
      px      :     0.028272
      py      :     0.022347
  8 H s       :     0.814317  s :     0.814317
      pz      :     0.031849  p :     0.057597
      px      :     0.013578
      py      :     0.012170
  9 H s       :     0.812854  s :     0.812854
      pz      :     0.025382  p :     0.069290
      px      :     0.027100
      py      :     0.016808
 10 H s       :     0.811445  s :     0.811445
      pz      :     0.026874  p :     0.063227
      px      :     0.014167
      py      :     0.022186
 11 H s       :     0.816968  s :     0.816968
      pz      :     0.030479  p :     0.060616
      px      :     0.012620
      py      :     0.017516
 12 H s       :     0.816754  s :     0.816754
      pz      :     0.022954  p :     0.069258
      px      :     0.018917
      py      :     0.027388
 13 H s       :     0.812115  s :     0.812115
      pz      :     0.033293  p :     0.062252
      px      :     0.014549
      py      :     0.014410
 14 H s       :     0.811086  s :     0.811086
      pz      :     0.018686  p :     0.061719
      px      :     0.029112
      py      :     0.013921
 15 C s       :     2.764557  s :     2.764557
      pz      :     1.001847  p :     3.007487
      px      :     1.005734
      py      :     0.999906
      dz2     :     0.105419  d :     0.421633
      dxz     :     0.058992
      dyz     :     0.066764
      dx2y2   :     0.082576
      dxy     :     0.107882
      f0      :     0.005981  f :     0.047181
      f+1     :     0.005816
      f-1     :     0.004483
      f+2     :     0.008551
      f-2     :     0.007325
      f+3     :     0.005944
      f-3     :     0.009082
 16 C s       :     2.771635  s :     2.771635
      pz      :     1.002463  p :     2.999169
      px      :     0.997592
      py      :     0.999114
      dz2     :     0.088421  d :     0.419920
      dxz     :     0.048556
      dyz     :     0.116371
      dx2y2   :     0.105792
      dxy     :     0.060779
      f0      :     0.006433  f :     0.045274
      f+1     :     0.005774
      f-1     :     0.008018
      f+2     :     0.006199
      f-2     :     0.005215
      f+3     :     0.008613
      f-3     :     0.005022
 17 C s       :     2.782306  s :     2.782306
      pz      :     1.000171  p :     3.006562
      px      :     1.005844
      py      :     1.000546
      dz2     :     0.083097  d :     0.403977
      dxz     :     0.106077
      dyz     :     0.053054
      dx2y2   :     0.091168
      dxy     :     0.070581
      f0      :     0.006381  f :     0.043567
      f+1     :     0.006114
      f-1     :     0.006884
      f+2     :     0.005996
      f-2     :     0.005887
      f+3     :     0.007363
      f-3     :     0.004941
 18 C s       :     2.779915  s :     2.779915
      pz      :     1.003989  p :     3.006089
      px      :     1.007078
      py      :     0.995022
      dz2     :     0.097751  d :     0.407017
      dxz     :     0.042480
      dyz     :     0.080816
      dx2y2   :     0.081380
      dxy     :     0.104589
      f0      :     0.004678  f :     0.044029
      f+1     :     0.003820
      f-1     :     0.007459
      f+2     :     0.005499
      f-2     :     0.008383
      f+3     :     0.005704
      f-3     :     0.008486
 19 C s       :     2.769058  s :     2.769058
      pz      :     1.004276  p :     3.003195
      px      :     1.004981
      py      :     0.993938
      dz2     :     0.062979  d :     0.424328
      dxz     :     0.091228
      dyz     :     0.106762
      dx2y2   :     0.097910
      dxy     :     0.065448
      f0      :     0.007598  f :     0.045810
      f+1     :     0.005397
      f-1     :     0.006066
      f+2     :     0.007498
      f-2     :     0.006315
      f+3     :     0.006289
      f-3     :     0.006646
 20 H s       :     0.810836  s :     0.810836
      pz      :     0.036903  p :     0.065785
      px      :     0.014089
      py      :     0.014793
 21 H s       :     0.809049  s :     0.809049
      pz      :     0.016614  p :     0.065664
      px      :     0.027543
      py      :     0.021506
 22 H s       :     0.812910  s :     0.812910
      pz      :     0.014186  p :     0.060880
      px      :     0.033719
      py      :     0.012975
 23 H s       :     0.821524  s :     0.821524
      pz      :     0.030932  p :     0.073552
      px      :     0.017891
      py      :     0.024730
 24 H s       :     0.819131  s :     0.819131
      pz      :     0.026169  p :     0.064422
      px      :     0.024699
      py      :     0.013554
 25 H s       :     0.813954  s :     0.813954
      pz      :     0.015840  p :     0.066053
      px      :     0.015775
      py      :     0.034438
 26 H s       :     0.818471  s :     0.818471
      pz      :     0.035539  p :     0.064605
      px      :     0.013317
      py      :     0.015749
 27 H s       :     0.814507  s :     0.814507
      pz      :     0.015196  p :     0.066092
      px      :     0.030989
      py      :     0.019907
 28 H s       :     0.816070  s :     0.816070
      pz      :     0.023267  p :     0.067128
      px      :     0.014772
      py      :     0.029089
 29 H s       :     0.814131  s :     0.814131
      pz      :     0.018890  p :     0.064246
      px      :     0.030423
      py      :     0.014933
 30 C s       :     2.777615  s :     2.777615
      pz      :     0.985285  p :     3.002000
      px      :     1.007838
      py      :     1.008877
      dz2     :     0.072533  d :     0.430351
      dxz     :     0.103694
      dyz     :     0.097371
      dx2y2   :     0.077853
      dxy     :     0.078901
      f0      :     0.008745  f :     0.047102
      f+1     :     0.006852
      f-1     :     0.005724
      f+2     :     0.005133
      f-2     :     0.007946
      f+3     :     0.008112
      f-3     :     0.004591
 31 C s       :     2.784923  s :     2.784923
      pz      :     0.992934  p :     2.990123
      px      :     1.000551
      py      :     0.996638
      dz2     :     0.097386  d :     0.440816
      dxz     :     0.073112
      dyz     :     0.114989
      dx2y2   :     0.077565
      dxy     :     0.077763
      f0      :     0.008384  f :     0.048342
      f+1     :     0.010127
      f-1     :     0.006062
      f+2     :     0.006484
      f-2     :     0.004982
      f+3     :     0.004619
      f-3     :     0.007685
 32 C s       :     2.781084  s :     2.781084
      pz      :     1.000447  p :     3.004001
      px      :     0.993355
      py      :     1.010200
      dz2     :     0.096836  d :     0.407231
      dxz     :     0.109019
      dyz     :     0.063650
      dx2y2   :     0.086855
      dxy     :     0.050872
      f0      :     0.007399  f :     0.044940
      f+1     :     0.007575
      f-1     :     0.008477
      f+2     :     0.003748
      f-2     :     0.007627
      f+3     :     0.003868
      f-3     :     0.006245
 33 C s       :     2.794575  s :     2.794575
      pz      :     1.000934  p :     2.995564
      px      :     0.993210
      py      :     1.001420
      dz2     :     0.090062  d :     0.404109
      dxz     :     0.059860
      dyz     :     0.079522
      dx2y2   :     0.068462
      dxy     :     0.106204
      f0      :     0.004109  f :     0.043706
      f+1     :     0.006117
      f-1     :     0.007898
      f+2     :     0.008055
      f-2     :     0.005602
      f+3     :     0.006302
      f-3     :     0.005623
 34 C s       :     2.779687  s :     2.779687
      pz      :     0.996776  p :     3.008791
      px      :     1.003876
      py      :     1.008139
      dz2     :     0.104855  d :     0.418162
      dxz     :     0.075856
      dyz     :     0.090693
      dx2y2   :     0.109857
      dxy     :     0.036901
      f0      :     0.008750  f :     0.044979
      f+1     :     0.006437
      f-1     :     0.007109
      f+2     :     0.005685
      f-2     :     0.007694
      f+3     :     0.004535
      f-3     :     0.004770
 35 H s       :     0.818909  s :     0.818909
      pz      :     0.018594  p :     0.066093
      px      :     0.016622
      py      :     0.030878
 36 H s       :     0.815136  s :     0.815136
      pz      :     0.021544  p :     0.057149
      px      :     0.018958
      py      :     0.016647
 37 H s       :     0.815690  s :     0.815690
      pz      :     0.019805  p :     0.052347
      px      :     0.010017
      py      :     0.022525
 38 H s       :     0.810540  s :     0.810540
      pz      :     0.012340  p :     0.059108
      px      :     0.028999
      py      :     0.017769
 39 H s       :     0.812288  s :     0.812288
      pz      :     0.014224  p :     0.066802
      px      :     0.014825
      py      :     0.037752
 40 H s       :     0.812358  s :     0.812358
      pz      :     0.020439  p :     0.064950
      px      :     0.026999
      py      :     0.017512
 41 H s       :     0.813944  s :     0.813944
      pz      :     0.011444  p :     0.057723
      px      :     0.024714
      py      :     0.021565
 42 H s       :     0.811540  s :     0.811540
      pz      :     0.029819  p :     0.062776
      px      :     0.014039
      py      :     0.018918
 43 H s       :     0.809287  s :     0.809287
      pz      :     0.015895  p :     0.063435
      px      :     0.033716
      py      :     0.013823
 44 H s       :     0.809006  s :     0.809006
      pz      :     0.014095  p :     0.066363
      px      :     0.014710
      py      :     0.037558
 45 C s       :     2.790991  s :     2.790991
      pz      :     0.996114  p :     2.999145
      px      :     1.006783
      py      :     0.996249
      dz2     :     0.068216  d :     0.419709
      dxz     :     0.106047
      dyz     :     0.092876
      dx2y2   :     0.085785
      dxy     :     0.066785
      f0      :     0.007922  f :     0.044461
      f+1     :     0.003145
      f-1     :     0.009162
      f+2     :     0.006427
      f-2     :     0.006080
      f+3     :     0.006060
      f-3     :     0.005666
 46 C s       :     2.804451  s :     2.804451
      pz      :     1.000279  p :     2.990938
      px      :     0.996981
      py      :     0.993678
      dz2     :     0.102945  d :     0.409853
      dxz     :     0.067973
      dyz     :     0.100417
      dx2y2   :     0.071325
      dxy     :     0.067193
      f0      :     0.006889  f :     0.042493
      f+1     :     0.007791
      f-1     :     0.009589
      f+2     :     0.004704
      f-2     :     0.005044
      f+3     :     0.005145
      f-3     :     0.003331
 47 C s       :     2.782627  s :     2.782627
      pz      :     1.000581  p :     3.014516
      px      :     1.018831
      py      :     0.995104
      dz2     :     0.088589  d :     0.409428
      dxz     :     0.091518
      dyz     :     0.091154
      dx2y2   :     0.069296
      dxy     :     0.068871
      f0      :     0.008712  f :     0.044178
      f+1     :     0.006020
      f-1     :     0.008649
      f+2     :     0.004942
      f-2     :     0.005734
      f+3     :     0.005281
      f-3     :     0.004841
 48 C s       :     2.788580  s :     2.788580
      pz      :     0.978744  p :     3.001763
      px      :     1.037145
      py      :     0.985874
      dz2     :     0.067712  d :     0.402065
      dxz     :     0.076836
      dyz     :     0.113797
      dx2y2   :     0.080823
      dxy     :     0.062896
      f0      :     0.007702  f :     0.041098
      f+1     :     0.003340
      f-1     :     0.006950
      f+2     :     0.005874
      f-2     :     0.006341
      f+3     :     0.005104
      f-3     :     0.005787
 49 C s       :     2.789645  s :     2.789645
      pz      :     0.994517  p :     3.005115
      px      :     1.008815
      py      :     1.001783
      dz2     :     0.107518  d :     0.402350
      dxz     :     0.055571
      dyz     :     0.098704
      dx2y2   :     0.054254
      dxy     :     0.086302
      f0      :     0.005989  f :     0.044285
      f+1     :     0.007294
      f-1     :     0.008942
      f+2     :     0.008097
      f-2     :     0.006321
      f+3     :     0.004537
      f-3     :     0.003105
 50 H s       :     0.814458  s :     0.814458
      pz      :     0.023667  p :     0.063069
      px      :     0.025556
      py      :     0.013846
 51 H s       :     0.814543  s :     0.814543
      pz      :     0.016982  p :     0.057099
      px      :     0.028256
      py      :     0.011860
 52 H s       :     0.815534  s :     0.815534
      pz      :     0.014870  p :     0.062340
      px      :     0.019592
      py      :     0.027878
 53 H s       :     0.814321  s :     0.814321
      pz      :     0.010323  p :     0.050913
      px      :     0.030189
      py      :     0.010401
 54 H s       :     0.814691  s :     0.814691
      pz      :     0.021707  p :     0.069190
      px      :     0.023943
      py      :     0.023540
 55 H s       :     0.817318  s :     0.817318
      pz      :     0.015843  p :     0.061463
      px      :     0.032342
      py      :     0.013278
 56 H s       :     0.813902  s :     0.813902
      pz      :     0.021151  p :     0.071577
      px      :     0.034093
      py      :     0.016333
 57 H s       :     0.817620  s :     0.817620
      pz      :     0.023379  p :     0.061936
      px      :     0.018935
      py      :     0.019623
 58 H s       :     0.807025  s :     0.807025
      pz      :     0.012793  p :     0.058669
      px      :     0.033084
      py      :     0.012792
 59 H s       :     0.814677  s :     0.814677
      pz      :     0.013086  p :     0.064297
      px      :     0.022877
      py      :     0.028334
 60 C s       :     2.792083  s :     2.792083
      pz      :     0.991612  p :     2.998365
      px      :     1.008358
      py      :     0.998396
      dz2     :     0.075614  d :     0.398392
      dxz     :     0.088723
      dyz     :     0.082261
      dx2y2   :     0.058787
      dxy     :     0.093007
      f0      :     0.005269  f :     0.042986
      f+1     :     0.007223
      f-1     :     0.006890
      f+2     :     0.006394
      f-2     :     0.005963
      f+3     :     0.005257
      f-3     :     0.005990
 61 C s       :     2.783225  s :     2.783225
      pz      :     1.001439  p :     2.994843
      px      :     1.001425
      py      :     0.991979
      dz2     :     0.107681  d :     0.429894
      dxz     :     0.101038
      dyz     :     0.075171
      dx2y2   :     0.108538
      dxy     :     0.037466
      f0      :     0.008372  f :     0.045996
      f+1     :     0.007326
      f-1     :     0.008077
      f+2     :     0.006104
      f-2     :     0.008281
      f+3     :     0.003261
      f-3     :     0.004575
 62 C s       :     2.763708  s :     2.763708
      pz      :     0.990414  p :     2.996081
      px      :     1.002065
      py      :     1.003602
      dz2     :     0.070871  d :     0.444799
      dxz     :     0.106608
      dyz     :     0.106354
      dx2y2   :     0.076416
      dxy     :     0.084551
      f0      :     0.010213  f :     0.049191
      f+1     :     0.004952
      f-1     :     0.006921
      f+2     :     0.005614
      f-2     :     0.008329
      f+3     :     0.005036
      f-3     :     0.008126
 63 C s       :     2.767004  s :     2.767004
      pz      :     1.002638  p :     3.002226
      px      :     1.001089
      py      :     0.998499
      dz2     :     0.094836  d :     0.445895
      dxz     :     0.109304
      dyz     :     0.069840
      dx2y2   :     0.084703
      dxy     :     0.087212
      f0      :     0.009657  f :     0.051161
      f+1     :     0.005491
      f-1     :     0.010180
      f+2     :     0.007890
      f-2     :     0.005266
      f+3     :     0.007080
      f-3     :     0.005599
 64 C s       :     2.773287  s :     2.773287
      pz      :     0.998963  p :     3.003608
      px      :     1.010200
      py      :     0.994445
      dz2     :     0.098041  d :     0.417952
      dxz     :     0.069776
      dyz     :     0.112082
      dx2y2   :     0.095005
      dxy     :     0.043047
      f0      :     0.009460  f :     0.046140
      f+1     :     0.008476
      f-1     :     0.006614
      f+2     :     0.005001
      f-2     :     0.007614
      f+3     :     0.005400
      f-3     :     0.003573
 65 H s       :     0.815333  s :     0.815333
      pz      :     0.014689  p :     0.062891
      px      :     0.024665
      py      :     0.023537
 66 H s       :     0.813812  s :     0.813812
      pz      :     0.026456  p :     0.059097
      px      :     0.017094
      py      :     0.015547
 67 H s       :     0.815200  s :     0.815200
      pz      :     0.014992  p :     0.060450
      px      :     0.031753
      py      :     0.013705
 68 H s       :     0.814894  s :     0.814894
      pz      :     0.011635  p :     0.057059
      px      :     0.011519
      py      :     0.033904
 69 H s       :     0.810639  s :     0.810639
      pz      :     0.020352  p :     0.066504
      px      :     0.030762
      py      :     0.015390
 70 H s       :     0.804877  s :     0.804877
      pz      :     0.018202  p :     0.059842
      px      :     0.020250
      py      :     0.021390
 71 H s       :     0.812657  s :     0.812657
      pz      :     0.013712  p :     0.060952
      px      :     0.017376
      py      :     0.029863
 72 H s       :     0.810363  s :     0.810363
      pz      :     0.022188  p :     0.063115
      px      :     0.028531
      py      :     0.012397
 73 H s       :     0.816726  s :     0.816726
      pz      :     0.020163  p :     0.068663
      px      :     0.016418
      py      :     0.032082
 74 H s       :     0.811848  s :     0.811848
      pz      :     0.016783  p :     0.067793
      px      :     0.036706
      py      :     0.014304
 75 C s       :     2.776486  s :     2.776486
      pz      :     1.003017  p :     3.000215
      px      :     1.007331
      py      :     0.989867
      dz2     :     0.076214  d :     0.409363
      dxz     :     0.103104
      dyz     :     0.074687
      dx2y2   :     0.068579
      dxy     :     0.086779
      f0      :     0.006143  f :     0.045415
      f+1     :     0.006755
      f-1     :     0.006821
      f+2     :     0.009489
      f-2     :     0.004778
      f+3     :     0.003753
      f-3     :     0.007676
 76 C s       :     2.765223  s :     2.765223
      pz      :     1.011807  p :     2.993554
      px      :     1.003999
      py      :     0.977748
      dz2     :     0.094783  d :     0.428867
      dxz     :     0.062433
      dyz     :     0.117141
      dx2y2   :     0.099576
      dxy     :     0.054934
      f0      :     0.008968  f :     0.049106
      f+1     :     0.008076
      f-1     :     0.007573
      f+2     :     0.004884
      f-2     :     0.008930
      f+3     :     0.006860
      f-3     :     0.003815
 77 C s       :     2.730722  s :     2.730722
      pz      :     1.007997  p :     3.005606
      px      :     1.006132
      py      :     0.991478
      dz2     :     0.099060  d :     0.464730
      dxz     :     0.104362
      dyz     :     0.089410
      dx2y2   :     0.063553
      dxy     :     0.108346
      f0      :     0.009308  f :     0.054973
      f+1     :     0.005949
      f-1     :     0.011586
      f+2     :     0.008285
      f-2     :     0.005996
      f+3     :     0.007275
      f-3     :     0.006574
 78 C s       :     2.746460  s :     2.746460
      pz      :     0.989608  p :     2.993646
      px      :     1.006768
      py      :     0.997270
      dz2     :     0.097667  d :     0.453121
      dxz     :     0.067342
      dyz     :     0.108185
      dx2y2   :     0.100950
      dxy     :     0.078978
      f0      :     0.006116  f :     0.051990
      f+1     :     0.006006
      f-1     :     0.010295
      f+2     :     0.005541
      f-2     :     0.009315
      f+3     :     0.006551
      f-3     :     0.008166
 79 C s       :     2.764814  s :     2.764814
      pz      :     0.998223  p :     2.998363
      px      :     0.998683
      py      :     1.001456
      dz2     :     0.099934  d :     0.436889
      dxz     :     0.088745
      dyz     :     0.105371
      dx2y2   :     0.047557
      dxy     :     0.095281
      f0      :     0.011188  f :     0.050407
      f+1     :     0.004982
      f-1     :     0.007375
      f+2     :     0.007592
      f-2     :     0.010354
      f+3     :     0.003533
      f-3     :     0.005384
 80 H s       :     0.813852  s :     0.813852
      pz      :     0.026192  p :     0.062428
      px      :     0.022891
      py      :     0.013345
 81 H s       :     0.815896  s :     0.815896
      pz      :     0.016117  p :     0.069155
      px      :     0.031440
      py      :     0.021598
 82 H s       :     0.815823  s :     0.815823
      pz      :     0.015066  p :     0.066420
      px      :     0.036928
      py      :     0.014426
 83 H s       :     0.809730  s :     0.809730
      pz      :     0.021761  p :     0.063600
      px      :     0.016391
      py      :     0.025447
 84 H s       :     0.810194  s :     0.810194
      pz      :     0.024196  p :     0.071363
      px      :     0.028338
      py      :     0.018829
 85 H s       :     0.806423  s :     0.806423
      pz      :     0.018264  p :     0.074114
      px      :     0.026281
      py      :     0.029569
 86 H s       :     0.811542  s :     0.811542
      pz      :     0.030258  p :     0.068447
      px      :     0.019369
      py      :     0.018820
 87 H s       :     0.813664  s :     0.813664
      pz      :     0.016897  p :     0.068635
      px      :     0.035599
      py      :     0.016139
 88 H s       :     0.797116  s :     0.797116
      pz      :     0.020499  p :     0.066652
      px      :     0.023469
      py      :     0.022683
 89 H s       :     0.814805  s :     0.814805
      pz      :     0.014347  p :     0.061716
      px      :     0.028876
      py      :     0.018494


                      *****************************
                      * 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      6.1920     6.0000    -0.1920     4.0596     3.7366     0.3230
  1 C      6.1209     6.0000    -0.1209     3.9882     3.6731     0.3151
  2 C      6.2132     6.0000    -0.2132     3.9903     3.6678     0.3225
  3 C      6.2381     6.0000    -0.2381     3.9841     3.6526     0.3315
  4 C      6.1289     6.0000    -0.1289     3.9731     3.6529     0.3202
  5 H      0.9047     1.0000     0.0953     0.9802     0.9264     0.0538
  6 H      0.9159     1.0000     0.0841     0.9840     0.9310     0.0530
  7 H      0.9161     1.0000     0.0839     0.9906     0.9424     0.0482
  8 H      0.9148     1.0000     0.0852     0.9866     0.9313     0.0553
  9 H      0.9036     1.0000     0.0964     0.9794     0.9296     0.0499
 10 H      0.9163     1.0000     0.0837     0.9834     0.9292     0.0542
 11 H      0.9093     1.0000     0.0907     0.9799     0.9253     0.0546
 12 H      0.9070     1.0000     0.0930     0.9800     0.9280     0.0520
 13 H      0.8997     1.0000     0.1003     0.9788     0.9278     0.0510
 14 H      0.9110     1.0000     0.0890     0.9818     0.9284     0.0535
 15 C      6.1378     6.0000    -0.1378     4.0236     3.7070     0.3166
 16 C      6.1633     6.0000    -0.1633     4.0109     3.6874     0.3235
 17 C      6.1946     6.0000    -0.1946     3.9994     3.6713     0.3281
 18 C      6.1694     6.0000    -0.1694     3.9933     3.6655     0.3278
 19 C      6.1524     6.0000    -0.1524     4.0189     3.6968     0.3221
 20 H      0.9436     1.0000     0.0564     1.0152     0.9616     0.0536
 21 H      0.9158     1.0000     0.0842     0.9886     0.9371     0.0515
 22 H      0.9226     1.0000     0.0774     0.9819     0.9278     0.0541
 23 H      0.9052     1.0000     0.0948     0.9822     0.9324     0.0497
 24 H      0.9246     1.0000     0.0754     0.9881     0.9342     0.0539
 25 H      0.9057     1.0000     0.0943     0.9858     0.9341     0.0517
 26 H      0.9231     1.0000     0.0769     0.9886     0.9340     0.0546
 27 H      0.9064     1.0000     0.0936     0.9814     0.9301     0.0513
 28 H      0.9174     1.0000     0.0826     0.9835     0.9312     0.0523
 29 H      0.9215     1.0000     0.0785     0.9918     0.9377     0.0542
 30 C      6.1988     6.0000    -0.1988     3.9873     3.6601     0.3272
 31 C      6.1770     6.0000    -0.1770     3.9729     3.6466     0.3262
 32 C      6.1629     6.0000    -0.1629     4.0319     3.7121     0.3197
 33 C      6.1834     6.0000    -0.1834     4.0117     3.6846     0.3272
 34 C      6.1341     6.0000    -0.1341     3.9616     3.6361     0.3256
 35 H      0.9120     1.0000     0.0880     0.9865     0.9343     0.0523
 36 H      0.9181     1.0000     0.0819     0.9825     0.9273     0.0551
 37 H      0.9036     1.0000     0.0964     0.9797     0.9239     0.0558
 38 H      0.9286     1.0000     0.0714     0.9877     0.9316     0.0561
 39 H      0.9142     1.0000     0.0858     0.9933     0.9426     0.0507
 40 H      0.9067     1.0000     0.0933     0.9816     0.9312     0.0504
 41 H      0.8988     1.0000     0.1012     0.9794     0.9262     0.0532
 42 H      0.9181     1.0000     0.0819     0.9892     0.9359     0.0533
 43 H      0.9183     1.0000     0.0817     0.9859     0.9322     0.0537
 44 H      0.9300     1.0000     0.0700     1.0086     0.9550     0.0537
 45 C      6.1730     6.0000    -0.1730     3.9913     3.6648     0.3265
 46 C      6.1849     6.0000    -0.1849     3.9718     3.6338     0.3381
 47 C      6.2079     6.0000    -0.2079     3.9933     3.6667     0.3265
 48 C      6.1684     6.0000    -0.1684     3.9976     3.6695     0.3281
 49 C      6.1449     6.0000    -0.1449     4.0265     3.7043     0.3222
 50 H      0.9111     1.0000     0.0889     0.9871     0.9338     0.0534
 51 H      0.9114     1.0000     0.0886     0.9816     0.9267     0.0549
 52 H      0.9120     1.0000     0.0880     0.9836     0.9295     0.0541
 53 H      0.9352     1.0000     0.0648     0.9884     0.9274     0.0611
 54 H      0.9008     1.0000     0.0992     0.9838     0.9334     0.0503
 55 H      0.9187     1.0000     0.0813     0.9811     0.9272     0.0539
 56 H      0.9101     1.0000     0.0899     0.9847     0.9340     0.0508
 57 H      0.9115     1.0000     0.0885     0.9839     0.9297     0.0541
 58 H      0.9175     1.0000     0.0825     0.9872     0.9327     0.0545
 59 H      0.8943     1.0000     0.1057     0.9815     0.9312     0.0502
 60 C      6.1431     6.0000    -0.1431     4.0022     3.6787     0.3235
 61 C      6.1932     6.0000    -0.1932     4.0203     3.6957     0.3246
 62 C      6.1101     6.0000    -0.1101     3.9739     3.6605     0.3134
 63 C      6.1785     6.0000    -0.1785     3.9561     3.6318     0.3243
 64 C      6.2004     6.0000    -0.2004     4.0085     3.6837     0.3248
 65 H      0.9043     1.0000     0.0957     0.9850     0.9332     0.0519
 66 H      0.9123     1.0000     0.0877     0.9879     0.9346     0.0533
 67 H      0.9127     1.0000     0.0873     0.9815     0.9278     0.0537
 68 H      0.9093     1.0000     0.0907     0.9834     0.9287     0.0547
 69 H      0.9111     1.0000     0.0889     0.9905     0.9398     0.0507
 70 H      0.9205     1.0000     0.0795     0.9866     0.9329     0.0538
 71 H      0.9284     1.0000     0.0716     0.9850     0.9300     0.0550
 72 H      0.9407     1.0000     0.0593     0.9948     0.9404     0.0544
 73 H      0.9157     1.0000     0.0843     0.9863     0.9353     0.0510
 74 H      0.9190     1.0000     0.0810     0.9850     0.9333     0.0517
 75 C      6.1820     6.0000    -0.1820     4.0281     3.7076     0.3205
 76 C      6.1563     6.0000    -0.1563     3.9951     3.6781     0.3170
 77 C      6.1248     6.0000    -0.1248     3.9948     3.6934     0.3013
 78 C      6.1802     6.0000    -0.1802     4.0190     3.7088     0.3101
 79 C      6.1391     6.0000    -0.1391     3.9649     3.6494     0.3154
 80 H      0.9240     1.0000     0.0760     0.9892     0.9364     0.0528
 81 H      0.9100     1.0000     0.0900     0.9855     0.9357     0.0498
 82 H      0.9366     1.0000     0.0634     1.0013     0.9485     0.0529
 83 H      0.9227     1.0000     0.0773     0.9868     0.9342     0.0527
 84 H      0.9194     1.0000     0.0806     0.9874     0.9384     0.0490
 85 H      0.9280     1.0000     0.0720     0.9893     0.9404     0.0489
 86 H      0.9232     1.0000     0.0768     0.9848     0.9348     0.0501
 87 H      0.9212     1.0000     0.0788     0.9884     0.9382     0.0501
 88 H      0.9327     1.0000     0.0673     0.9881     0.9342     0.0540
 89 H      0.8994     1.0000     0.1006     0.9830     0.9322     0.0508

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9223 B(  0-C ,  4-C ) :   0.9291 B(  0-C ,  5-H ) :   0.9415 
B(  0-C ,  6-H ) :   0.9568 B(  1-C ,  2-C ) :   0.8946 B(  1-C ,  7-H ) :   0.9667 
B(  1-C ,  8-H ) :   0.9428 B(  2-C ,  3-C ) :   0.8991 B(  2-C ,  9-H ) :   0.9552 
B(  2-C , 10-H ) :   0.9533 B(  3-C ,  4-C ) :   0.8833 B(  3-C , 11-H ) :   0.9480 
B(  3-C , 12-H ) :   0.9570 B(  4-C , 13-H ) :   0.9466 B(  4-C , 14-H ) :   0.9477 
B( 15-C , 16-C ) :   0.9144 B( 15-C , 19-C ) :   0.9143 B( 15-C , 20-H ) :   0.9522 
B( 15-C , 21-H ) :   0.9558 B( 16-C , 17-C ) :   0.9004 B( 16-C , 22-H ) :   0.9551 
B( 16-C , 23-H ) :   0.9572 B( 17-C , 18-C ) :   0.9019 B( 17-C , 24-H ) :   0.9529 
B( 17-C , 25-H ) :   0.9496 B( 18-C , 19-C ) :   0.9022 B( 18-C , 26-H ) :   0.9488 
B( 18-C , 27-H ) :   0.9493 B( 19-C , 28-H ) :   0.9552 B( 19-C , 29-H ) :   0.9550 
B( 30-C , 31-C ) :   0.8923 B( 30-C , 34-C ) :   0.8971 B( 30-C , 35-H ) :   0.9495 
B( 30-C , 36-H ) :   0.9471 B( 31-C , 32-C ) :   0.9150 B( 31-C , 37-H ) :   0.9391 
B( 31-C , 38-H ) :   0.9517 B( 32-C , 33-C ) :   0.9184 B( 32-C , 39-H ) :   0.9490 
B( 32-C , 40-H ) :   0.9477 B( 33-C , 34-C ) :   0.8951 B( 33-C , 41-H ) :   0.9410 
B( 33-C , 42-H ) :   0.9497 B( 34-C , 43-H ) :   0.9506 B( 34-C , 44-H ) :   0.9548 
B( 45-C , 46-C ) :   0.8842 B( 45-C , 49-C ) :   0.9180 B( 45-C , 50-H ) :   0.9525 
B( 45-C , 51-H ) :   0.9480 B( 46-C , 47-C ) :   0.9065 B( 46-C , 52-H ) :   0.9460 
B( 46-C , 53-H ) :   0.9427 B( 47-C , 48-C ) :   0.8890 B( 47-C , 54-H ) :   0.9527 
B( 47-C , 55-H ) :   0.9486 B( 48-C , 49-C ) :   0.9209 B( 48-C , 56-H ) :   0.9600 
B( 48-C , 57-H ) :   0.9492 B( 49-C , 58-H ) :   0.9518 B( 49-C , 59-H ) :   0.9396 
B( 60-C , 61-C ) :   0.9170 B( 60-C , 64-C ) :   0.9060 B( 60-C , 65-H ) :   0.9463 
B( 60-C , 66-H ) :   0.9512 B( 61-C , 62-C ) :   0.9102 B( 61-C , 67-H ) :   0.9507 
B( 61-C , 68-H ) :   0.9497 B( 62-C , 63-C ) :   0.9016 B( 62-C , 69-H ) :   0.9498 
B( 62-C , 70-H ) :   0.9516 B( 63-C , 64-C ) :   0.8885 B( 63-C , 71-H ) :   0.9434 
B( 63-C , 72-H ) :   0.9541 B( 64-C , 73-H ) :   0.9626 B( 64-C , 74-H ) :   0.9608 
B( 75-C , 76-C ) :   0.9104 B( 75-C , 79-C ) :   0.9081 B( 75-C , 80-H ) :   0.9468 
B( 75-C , 81-H ) :   0.9512 B( 76-C , 77-C ) :   0.8986 B( 76-C , 82-H ) :   0.9570 
B( 76-C , 83-H ) :   0.9519 B( 77-C , 78-C ) :   0.9145 B( 77-C , 84-H ) :   0.9597 
B( 77-C , 85-H ) :   0.9638 B( 78-C , 79-C ) :   0.8945 B( 78-C , 86-H ) :   0.9602 
B( 78-C , 87-H ) :   0.9529 B( 79-C , 88-H ) :   0.9620 B( 79-C , 89-H ) :   0.9408 



                *******************************************
                * 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 :   -0.235639
   1 C :   -0.183648
   2 C :   -0.265904
   3 C :   -0.280409
   4 C :   -0.186730
   5 H :    0.118592
   6 H :    0.108763
   7 H :    0.111499
   8 H :    0.110383
   9 H :    0.122790
  10 H :    0.114664
  11 H :    0.115143
  12 H :    0.120913
  13 H :    0.119483
  14 H :    0.115176
  15 C :   -0.192424
  16 C :   -0.220898
  17 C :   -0.236280
  18 C :   -0.215005
  19 C :   -0.206872
  20 H :    0.087502
  21 H :    0.109977
  22 H :    0.104504
  23 H :    0.119288
  24 H :    0.098453
  25 H :    0.120280
  26 H :    0.099328
  27 H :    0.116284
  28 H :    0.107423
  29 H :    0.104644
  30 C :   -0.247724
  31 C :   -0.215115
  32 C :   -0.215715
  33 C :   -0.227329
  34 C :   -0.199402
  35 H :    0.114892
  36 H :    0.106992
  37 H :    0.117005
  38 H :    0.097648
  39 H :    0.109624
  40 H :    0.115763
  41 H :    0.120664
  42 H :    0.106807
  43 H :    0.107703
  44 H :    0.107438
  45 C :   -0.222967
  46 C :   -0.222289
  47 C :   -0.253277
  48 C :   -0.221129
  49 C :   -0.197826
  50 H :    0.114119
  51 H :    0.112510
  52 H :    0.110395
  53 H :    0.087279
  54 H :    0.123416
  55 H :    0.106982
  56 H :    0.115481
  57 H :    0.113774
  58 H :    0.106877
  59 H :    0.125757
  60 C :   -0.195934
  61 C :   -0.237022
  62 C :   -0.164515
  63 C :   -0.228241
  64 C :   -0.244564
  65 H :    0.116644
  66 H :    0.111035
  67 H :    0.110998
  68 H :    0.114622
  69 H :    0.113427
  70 H :    0.103621
  71 H :    0.095262
  72 H :    0.088065
  73 H :    0.110513
  74 H :    0.106102
  75 C :   -0.229237
  76 C :   -0.213295
  77 C :   -0.185929
  78 C :   -0.233642
  79 C :   -0.190504
  80 H :    0.101606
  81 H :    0.114436
  82 H :    0.095021
  83 H :    0.104744
  84 H :    0.108091
  85 H :    0.101692
  86 H :    0.104755
  87 H :    0.105659
  88 H :    0.095580
  89 H :    0.121376
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.265736
   1 C :   -0.267652
   2 C :   -0.274172
   3 C :   -0.264843
   4 C :   -0.271291
   5 H :    0.139357
   6 H :    0.138117
   7 H :    0.123641
   8 H :    0.138887
   9 H :    0.126762
  10 H :    0.135777
  11 H :    0.133837
  12 H :    0.122787
  13 H :    0.135272
  14 H :    0.137657
  15 C :   -0.259909
  16 C :   -0.255239
  17 C :   -0.255523
  18 C :   -0.256536
  19 C :   -0.262028
  20 H :    0.133187
  21 H :    0.134974
  22 H :    0.137921
  23 H :    0.113008
  24 H :    0.125321
  25 H :    0.130041
  26 H :    0.125686
  27 H :    0.128971
  28 H :    0.125787
  29 H :    0.131872
  30 C :   -0.278124
  31 C :   -0.285182
  32 C :   -0.257135
  33 C :   -0.257710
  34 C :   -0.271984
  35 H :    0.124259
  36 H :    0.138941
  37 H :    0.143770
  38 H :    0.141450
  39 H :    0.130131
  40 H :    0.131642
  41 H :    0.138545
  42 H :    0.136089
  43 H :    0.138150
  44 H :    0.133434
  45 C :   -0.275077
  46 C :   -0.267826
  47 C :   -0.270562
  48 C :   -0.252900
  49 C :   -0.261072
  50 H :    0.132186
  51 H :    0.139274
  52 H :    0.131825
  53 H :    0.146456
  54 H :    0.124777
  55 H :    0.131391
  56 H :    0.123330
  57 H :    0.131649
  58 H :    0.145470
  59 H :    0.129909
  60 C :   -0.251617
  61 C :   -0.274498
  62 C :   -0.273917
  63 C :   -0.285840
  64 C :   -0.260016
  65 H :    0.131571
  66 H :    0.137706
  67 H :    0.134760
  68 H :    0.139478
  69 H :    0.132331
  70 H :    0.145736
  71 H :    0.136028
  72 H :    0.135589
  73 H :    0.123509
  74 H :    0.129788
  75 C :   -0.250716
  76 C :   -0.256062
  77 C :   -0.274850
  78 C :   -0.264496
  79 C :   -0.269766
  80 H :    0.134155
  81 H :    0.123602
  82 H :    0.126860
  83 H :    0.137191
  84 H :    0.127584
  85 H :    0.128370
  86 H :    0.129339
  87 H :    0.127198
  88 H :    0.146597
  89 H :    0.133352

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.783758  s :     2.783758
      pz      :     1.013813  p :     3.015369
      px      :     1.001125
      py      :     1.000430
      dz2     :     0.052134  d :     0.419052
      dxz     :     0.077872
      dyz     :     0.105610
      dx2y2   :     0.093301
      dxy     :     0.090134
      f0      :     0.003729  f :     0.047558
      f+1     :     0.007873
      f-1     :     0.006196
      f+2     :     0.005665
      f-2     :     0.005746
      f+3     :     0.010168
      f-3     :     0.008182
  1 C s       :     2.763045  s :     2.763045
      pz      :     1.019029  p :     3.029212
      px      :     1.005365
      py      :     1.004818
      dz2     :     0.068873  d :     0.426451
      dxz     :     0.071420
      dyz     :     0.081453
      dx2y2   :     0.093268
      dxy     :     0.111437
      f0      :     0.005418  f :     0.048944
      f+1     :     0.003432
      f-1     :     0.004871
      f+2     :     0.007499
      f-2     :     0.009232
      f+3     :     0.010468
      f-3     :     0.008025
  2 C s       :     2.768745  s :     2.768745
      pz      :     1.031549  p :     3.036020
      px      :     0.993209
      py      :     1.011262
      dz2     :     0.043910  d :     0.422344
      dxz     :     0.080124
      dyz     :     0.098905
      dx2y2   :     0.105479
      dxy     :     0.093925
      f0      :     0.003818  f :     0.047062
      f+1     :     0.005279
      f-1     :     0.007264
      f+2     :     0.006843
      f-2     :     0.004595
      f+3     :     0.010501
      f-3     :     0.008763
  3 C s       :     2.785356  s :     2.785356
      pz      :     1.042068  p :     3.031476
      px      :     0.998309
      py      :     0.991100
      dz2     :     0.054384  d :     0.404351
      dxz     :     0.061151
      dyz     :     0.095304
      dx2y2   :     0.093301
      dxy     :     0.100210
      f0      :     0.004350  f :     0.043660
      f+1     :     0.004637
      f-1     :     0.004768
      f+2     :     0.005981
      f-2     :     0.006474
      f+3     :     0.007450
      f-3     :     0.010001
  4 C s       :     2.780169  s :     2.780169
      pz      :     1.027278  p :     3.028730
      px      :     1.004219
      py      :     0.997233
      dz2     :     0.071238  d :     0.416022
      dxz     :     0.066773
      dyz     :     0.077657
      dx2y2   :     0.108345
      dxy     :     0.092009
      f0      :     0.004927  f :     0.046370
      f+1     :     0.003382
      f-1     :     0.006471
      f+2     :     0.007160
      f-2     :     0.006385
      f+3     :     0.008638
      f-3     :     0.009408
  5 H s       :     0.801621  s :     0.801621
      pz      :     0.027823  p :     0.059023
      px      :     0.014485
      py      :     0.016715
  6 H s       :     0.799971  s :     0.799971
      pz      :     0.024385  p :     0.061912
      px      :     0.014445
      py      :     0.023082
  7 H s       :     0.798458  s :     0.798458
      pz      :     0.026287  p :     0.077900
      px      :     0.028724
      py      :     0.022889
  8 H s       :     0.802299  s :     0.802299
      pz      :     0.031949  p :     0.058814
      px      :     0.014137
      py      :     0.012728
  9 H s       :     0.802564  s :     0.802564
      pz      :     0.025799  p :     0.070674
      px      :     0.027437
      py      :     0.017438
 10 H s       :     0.799646  s :     0.799646
      pz      :     0.027238  p :     0.064577
      px      :     0.014771
      py      :     0.022568
 11 H s       :     0.804229  s :     0.804229
      pz      :     0.030766  p :     0.061934
      px      :     0.013234
      py      :     0.017935
 12 H s       :     0.806809  s :     0.806809
      pz      :     0.023421  p :     0.070404
      px      :     0.019520
      py      :     0.027463
 13 H s       :     0.801316  s :     0.801316
      pz      :     0.033286  p :     0.063412
      px      :     0.015130
      py      :     0.014996
 14 H s       :     0.799386  s :     0.799386
      pz      :     0.019155  p :     0.062957
      px      :     0.029339
      py      :     0.014463
 15 C s       :     2.770462  s :     2.770462
      pz      :     1.011621  p :     3.031226
      px      :     1.014351
      py      :     1.005254
      dz2     :     0.101430  d :     0.411291
      dxz     :     0.056350
      dyz     :     0.066806
      dx2y2   :     0.080688
      dxy     :     0.106017
      f0      :     0.005821  f :     0.046931
      f+1     :     0.005823
      f-1     :     0.004425
      f+2     :     0.008563
      f-2     :     0.007318
      f+3     :     0.005983
      f-3     :     0.008998
 16 C s       :     2.777530  s :     2.777530
      pz      :     1.008301  p :     3.022449
      px      :     1.011170
      py      :     1.002978
      dz2     :     0.086380  d :     0.410319
      dxz     :     0.047375
      dyz     :     0.114086
      dx2y2   :     0.101124
      dxy     :     0.061354
      f0      :     0.006481  f :     0.044942
      f+1     :     0.005711
      f-1     :     0.007847
      f+2     :     0.006161
      f-2     :     0.005221
      f+3     :     0.008467
      f-3     :     0.005054
 17 C s       :     2.788619  s :     2.788619
      pz      :     1.007913  p :     3.029974
      px      :     1.012815
      py      :     1.009246
      dz2     :     0.080990  d :     0.393658
      dxz     :     0.102264
      dyz     :     0.052817
      dx2y2   :     0.089627
      dxy     :     0.067961
      f0      :     0.006409  f :     0.043271
      f+1     :     0.005957
      f-1     :     0.006875
      f+2     :     0.005930
      f-2     :     0.005909
      f+3     :     0.007278
      f-3     :     0.004913
 18 C s       :     2.786409  s :     2.786409
      pz      :     1.013896  p :     3.029788
      px      :     1.017108
      py      :     0.998784
      dz2     :     0.093979  d :     0.396606
      dxz     :     0.042522
      dyz     :     0.078212
      dx2y2   :     0.081256
      dxy     :     0.100638
      f0      :     0.004583  f :     0.043733
      f+1     :     0.003770
      f-1     :     0.007359
      f+2     :     0.005475
      f-2     :     0.008446
      f+3     :     0.005768
      f-3     :     0.008334
 19 C s       :     2.775197  s :     2.775197
      pz      :     1.011411  p :     3.026889
      px      :     1.013104
      py      :     1.002374
      dz2     :     0.064656  d :     0.414450
      dxz     :     0.087001
      dyz     :     0.102461
      dx2y2   :     0.094398
      dxy     :     0.065935
      f0      :     0.007518  f :     0.045491
      f+1     :     0.005437
      f-1     :     0.006116
      f+2     :     0.007165
      f-2     :     0.006343
      f+3     :     0.006245
      f-3     :     0.006667
 20 H s       :     0.799822  s :     0.799822
      pz      :     0.036794  p :     0.066991
      px      :     0.014776
      py      :     0.015421
 21 H s       :     0.797996  s :     0.797996
      pz      :     0.017211  p :     0.067030
      px      :     0.027802
      py      :     0.022017
 22 H s       :     0.799735  s :     0.799735
      pz      :     0.014746  p :     0.062344
      px      :     0.033969
      py      :     0.013629
 23 H s       :     0.812075  s :     0.812075
      pz      :     0.031169  p :     0.074917
      px      :     0.018612
      py      :     0.025137
 24 H s       :     0.809003  s :     0.809003
      pz      :     0.026518  p :     0.065676
      px      :     0.024967
      py      :     0.014191
 25 H s       :     0.802644  s :     0.802644
      pz      :     0.016386  p :     0.067316
      px      :     0.016389
      py      :     0.034540
 26 H s       :     0.808417  s :     0.808417
      pz      :     0.035587  p :     0.065897
      px      :     0.014015
      py      :     0.016296
 27 H s       :     0.803652  s :     0.803652
      pz      :     0.015860  p :     0.067376
      px      :     0.031180
      py      :     0.020336
 28 H s       :     0.805746  s :     0.805746
      pz      :     0.023633  p :     0.068467
      px      :     0.015463
      py      :     0.029371
 29 H s       :     0.802528  s :     0.802528
      pz      :     0.019445  p :     0.065600
      px      :     0.030595
      py      :     0.015560
 30 C s       :     2.783859  s :     2.783859
      pz      :     0.991549  p :     3.027162
      px      :     1.017065
      py      :     1.018548
      dz2     :     0.071159  d :     0.420270
      dxz     :     0.100951
      dyz     :     0.094874
      dx2y2   :     0.078291
      dxy     :     0.074995
      f0      :     0.008799  f :     0.046834
      f+1     :     0.006796
      f-1     :     0.005681
      f+2     :     0.005091
      f-2     :     0.007836
      f+3     :     0.008042
      f-3     :     0.004590
 31 C s       :     2.790912  s :     2.790912
      pz      :     0.997893  p :     3.015507
      px      :     1.010758
      py      :     1.006855
      dz2     :     0.094389  d :     0.430698
      dxz     :     0.074172
      dyz     :     0.111546
      dx2y2   :     0.076868
      dxy     :     0.073723
      f0      :     0.008349  f :     0.048064
      f+1     :     0.010138
      f-1     :     0.006001
      f+2     :     0.006350
      f-2     :     0.005012
      f+3     :     0.004680
      f-3     :     0.007534
 32 C s       :     2.787125  s :     2.787125
      pz      :     1.005270  p :     3.028650
      px      :     1.001871
      py      :     1.021510
      dz2     :     0.093386  d :     0.396682
      dxz     :     0.107386
      dyz     :     0.063628
      dx2y2   :     0.082842
      dxy     :     0.049440
      f0      :     0.007295  f :     0.044678
      f+1     :     0.007694
      f-1     :     0.008425
      f+2     :     0.003746
      f-2     :     0.007552
      f+3     :     0.003910
      f-3     :     0.006056
 33 C s       :     2.800714  s :     2.800714
      pz      :     1.010764  p :     3.019446
      px      :     0.999117
      py      :     1.009565
      dz2     :     0.087703  d :     0.394084
      dxz     :     0.059833
      dyz     :     0.075573
      dx2y2   :     0.068419
      dxy     :     0.102556
      f0      :     0.004101  f :     0.043466
      f+1     :     0.006094
      f-1     :     0.007743
      f+2     :     0.008081
      f-2     :     0.005625
      f+3     :     0.006295
      f-3     :     0.005527
 34 C s       :     2.786010  s :     2.786010
      pz      :     1.000258  p :     3.032952
      px      :     1.016432
      py      :     1.016261
      dz2     :     0.103246  d :     0.408348
      dxz     :     0.074898
      dyz     :     0.088598
      dx2y2   :     0.104686
      dxy     :     0.036921
      f0      :     0.008725  f :     0.044675
      f+1     :     0.006344
      f-1     :     0.007118
      f+2     :     0.005613
      f-2     :     0.007756
      f+3     :     0.004416
      f-3     :     0.004703
 35 H s       :     0.808388  s :     0.808388
      pz      :     0.019107  p :     0.067353
      px      :     0.017273
      py      :     0.030973
 36 H s       :     0.802660  s :     0.802660
      pz      :     0.021879  p :     0.058399
      px      :     0.019455
      py      :     0.017065
 37 H s       :     0.802867  s :     0.802867
      pz      :     0.020049  p :     0.053363
      px      :     0.010569
      py      :     0.022745
 38 H s       :     0.798204  s :     0.798204
      pz      :     0.012945  p :     0.060345
      px      :     0.029260
      py      :     0.018140
 39 H s       :     0.801872  s :     0.801872
      pz      :     0.014902  p :     0.067998
      px      :     0.015431
      py      :     0.037665
 40 H s       :     0.802286  s :     0.802286
      pz      :     0.020857  p :     0.066072
      px      :     0.027226
      py      :     0.017990
 41 H s       :     0.802790  s :     0.802790
      pz      :     0.012037  p :     0.058665
      px      :     0.024819
      py      :     0.021809
 42 H s       :     0.800030  s :     0.800030
      pz      :     0.030094  p :     0.063881
      px      :     0.014551
      py      :     0.019236
 43 H s       :     0.797002  s :     0.797002
      pz      :     0.016457  p :     0.064848
      px      :     0.033918
      py      :     0.014473
 44 H s       :     0.799091  s :     0.799091
      pz      :     0.014769  p :     0.067474
      px      :     0.015323
      py      :     0.037382
 45 C s       :     2.797235  s :     2.797235
      pz      :     1.003481  p :     3.024670
      px      :     1.021267
      py      :     0.999922
      dz2     :     0.068413  d :     0.409031
      dxz     :     0.101652
      dyz     :     0.089866
      dx2y2   :     0.082293
      dxy     :     0.066807
      f0      :     0.007815  f :     0.044140
      f+1     :     0.003128
      f-1     :     0.009237
      f+2     :     0.006195
      f-2     :     0.006107
      f+3     :     0.006023
      f-3     :     0.005635
 46 C s       :     2.811399  s :     2.811399
      pz      :     1.003318  p :     3.014905
      px      :     1.012538
      py      :     0.999049
      dz2     :     0.098615  d :     0.399341
      dxz     :     0.068325
      dyz     :     0.099937
      dx2y2   :     0.067991
      dxy     :     0.064474
      f0      :     0.006693  f :     0.042180
      f+1     :     0.007839
      f-1     :     0.009698
      f+2     :     0.004651
      f-2     :     0.004990
      f+3     :     0.004992
      f-3     :     0.003318
 47 C s       :     2.788691  s :     2.788691
      pz      :     1.003515  p :     3.039394
      px      :     1.033137
      py      :     1.002742
      dz2     :     0.084778  d :     0.398588
      dxz     :     0.090298
      dyz     :     0.090809
      dx2y2   :     0.065927
      dxy     :     0.066776
      f0      :     0.008588  f :     0.043890
      f+1     :     0.006122
      f-1     :     0.008687
      f+2     :     0.004851
      f-2     :     0.005629
      f+3     :     0.005203
      f-3     :     0.004809
 48 C s       :     2.794641  s :     2.794641
      pz      :     0.986516  p :     3.025094
      px      :     1.051191
      py      :     0.987388
      dz2     :     0.066909  d :     0.392400
      dxz     :     0.074517
      dyz     :     0.110564
      dx2y2   :     0.078543
      dxy     :     0.061868
      f0      :     0.007719  f :     0.040765
      f+1     :     0.003374
      f-1     :     0.006795
      f+2     :     0.005763
      f-2     :     0.006281
      f+3     :     0.005022
      f-3     :     0.005811
 49 C s       :     2.795573  s :     2.795573
      pz      :     0.997264  p :     3.029766
      px      :     1.023467
      py      :     1.009035
      dz2     :     0.104993  d :     0.391682
      dxz     :     0.057099
      dyz     :     0.094743
      dx2y2   :     0.051723
      dxy     :     0.083124
      f0      :     0.006103  f :     0.044051
      f+1     :     0.007212
      f-1     :     0.008781
      f+2     :     0.008136
      f-2     :     0.006410
      f+3     :     0.004409
      f-3     :     0.003001
 50 H s       :     0.803632  s :     0.803632
      pz      :     0.024018  p :     0.064182
      px      :     0.025695
      py      :     0.014470
 51 H s       :     0.802528  s :     0.802528
      pz      :     0.017421  p :     0.058199
      px      :     0.028318
      py      :     0.012460
 52 H s       :     0.804741  s :     0.804741
      pz      :     0.015435  p :     0.063434
      px      :     0.019959
      py      :     0.028041
 53 H s       :     0.801700  s :     0.801700
      pz      :     0.010876  p :     0.051844
      px      :     0.030037
      py      :     0.010931
 54 H s       :     0.804852  s :     0.804852
      pz      :     0.022091  p :     0.070371
      px      :     0.024307
      py      :     0.023973
 55 H s       :     0.805905  s :     0.805905
      pz      :     0.016376  p :     0.062705
      px      :     0.032406
      py      :     0.013923
 56 H s       :     0.803888  s :     0.803888
      pz      :     0.021608  p :     0.072782
      px      :     0.034268
      py      :     0.016905
 57 H s       :     0.805155  s :     0.805155
      pz      :     0.023725  p :     0.063196
      px      :     0.019429
      py      :     0.020042
 58 H s       :     0.794788  s :     0.794788
      pz      :     0.013360  p :     0.059742
      px      :     0.032961
      py      :     0.013421
 59 H s       :     0.804816  s :     0.804816
      pz      :     0.013691  p :     0.065275
      px      :     0.023157
      py      :     0.028427
 60 C s       :     2.798153  s :     2.798153
      pz      :     1.000142  p :     3.022654
      px      :     1.017234
      py      :     1.005278
      dz2     :     0.074797  d :     0.388042
      dxz     :     0.084922
      dyz     :     0.079729
      dx2y2   :     0.059975
      dxy     :     0.088618
      f0      :     0.005216  f :     0.042768
      f+1     :     0.007166
      f-1     :     0.006891
      f+2     :     0.006512
      f-2     :     0.005789
      f+3     :     0.005222
      f-3     :     0.005971
 61 C s       :     2.789086  s :     2.789086
      pz      :     1.002874  p :     3.019885
      px      :     1.012680
      py      :     1.004332
      dz2     :     0.105755  d :     0.419766
      dxz     :     0.098715
      dyz     :     0.074736
      dx2y2   :     0.103744
      dxy     :     0.036815
      f0      :     0.008418  f :     0.045761
      f+1     :     0.007313
      f-1     :     0.007952
      f+2     :     0.006083
      f-2     :     0.008354
      f+3     :     0.003208
      f-3     :     0.004433
 62 C s       :     2.769560  s :     2.769560
      pz      :     0.998055  p :     3.020431
      px      :     1.012312
      py      :     1.010064
      dz2     :     0.069278  d :     0.435011
      dxz     :     0.103719
      dyz     :     0.105162
      dx2y2   :     0.075882
      dxy     :     0.080969
      f0      :     0.010254  f :     0.048915
      f+1     :     0.004946
      f-1     :     0.006865
      f+2     :     0.005553
      f-2     :     0.008207
      f+3     :     0.004920
      f-3     :     0.008170
 63 C s       :     2.773095  s :     2.773095
      pz      :     1.008507  p :     3.025723
      px      :     1.011151
      py      :     1.006064
      dz2     :     0.091583  d :     0.436132
      dxz     :     0.105926
      dyz     :     0.071393
      dx2y2   :     0.083871
      dxy     :     0.083359
      f0      :     0.009668  f :     0.050890
      f+1     :     0.005419
      f-1     :     0.010199
      f+2     :     0.007717
      f-2     :     0.005350
      f+3     :     0.006856
      f-3     :     0.005681
 64 C s       :     2.779263  s :     2.779263
      pz      :     1.001235  p :     3.026557
      px      :     1.021810
      py      :     1.003512
      dz2     :     0.096133  d :     0.408366
      dxz     :     0.069424
      dyz     :     0.109465
      dx2y2   :     0.091084
      dxy     :     0.042259
      f0      :     0.009407  f :     0.045830
      f+1     :     0.008368
      f-1     :     0.006748
      f+2     :     0.004910
      f-2     :     0.007575
      f+3     :     0.005241
      f-3     :     0.003581
 65 H s       :     0.804472  s :     0.804472
      pz      :     0.015273  p :     0.063957
      px      :     0.024891
      py      :     0.023793
 66 H s       :     0.802158  s :     0.802158
      pz      :     0.026677  p :     0.060137
      px      :     0.017504
      py      :     0.015956
 67 H s       :     0.803638  s :     0.803638
      pz      :     0.015508  p :     0.061602
      px      :     0.031826
      py      :     0.014268
 68 H s       :     0.802324  s :     0.802324
      pz      :     0.012203  p :     0.058199
      px      :     0.012096
      py      :     0.033899
 69 H s       :     0.799782  s :     0.799782
      pz      :     0.020960  p :     0.067886
      px      :     0.030912
      py      :     0.016015
 70 H s       :     0.793122  s :     0.793122
      pz      :     0.018722  p :     0.061142
      px      :     0.020624
      py      :     0.021796
 71 H s       :     0.801760  s :     0.801760
      pz      :     0.014345  p :     0.062212
      px      :     0.017911
      py      :     0.029957
 72 H s       :     0.800008  s :     0.800008
      pz      :     0.022741  p :     0.064403
      px      :     0.028552
      py      :     0.013111
 73 H s       :     0.806452  s :     0.806452
      pz      :     0.020745  p :     0.070039
      px      :     0.017064
      py      :     0.032229
 74 H s       :     0.801073  s :     0.801073
      pz      :     0.017289  p :     0.069139
      px      :     0.036792
      py      :     0.015057
 75 C s       :     2.782282  s :     2.782282
      pz      :     1.011561  p :     3.024131
      px      :     1.016604
      py      :     0.995966
      dz2     :     0.075078  d :     0.399122
      dxz     :     0.098221
      dyz     :     0.074277
      dx2y2   :     0.067882
      dxy     :     0.083665
      f0      :     0.006247  f :     0.045181
      f+1     :     0.006560
      f-1     :     0.006805
      f+2     :     0.009479
      f-2     :     0.004748
      f+3     :     0.003764
      f-3     :     0.007577
 76 C s       :     2.770859  s :     2.770859
      pz      :     1.017155  p :     3.016809
      px      :     1.015823
      py      :     0.983832
      dz2     :     0.093294  d :     0.419511
      dxz     :     0.061484
      dyz     :     0.114588
      dx2y2   :     0.095837
      dxy     :     0.054308
      f0      :     0.008996  f :     0.048882
      f+1     :     0.007976
      f-1     :     0.007638
      f+2     :     0.004873
      f-2     :     0.008840
      f+3     :     0.006709
      f-3     :     0.003851
 77 C s       :     2.735469  s :     2.735469
      pz      :     1.013781  p :     3.029070
      px      :     1.015907
      py      :     0.999383
      dz2     :     0.097669  d :     0.455581
      dxz     :     0.100953
      dyz     :     0.089146
      dx2y2   :     0.063941
      dxy     :     0.103873
      f0      :     0.009323  f :     0.054730
      f+1     :     0.005890
      f-1     :     0.011601
      f+2     :     0.008208
      f-2     :     0.005955
      f+3     :     0.007117
      f-3     :     0.006637
 78 C s       :     2.751636  s :     2.751636
      pz      :     0.998337  p :     3.017397
      px      :     1.018139
      py      :     1.000920
      dz2     :     0.095806  d :     0.443735
      dxz     :     0.066035
      dyz     :     0.105098
      dx2y2   :     0.099300
      dxy     :     0.077495
      f0      :     0.006125  f :     0.051729
      f+1     :     0.005902
      f-1     :     0.010201
      f+2     :     0.005502
      f-2     :     0.009365
      f+3     :     0.006462
      f-3     :     0.008171
 79 C s       :     2.770321  s :     2.770321
      pz      :     1.001198  p :     3.021963
      px      :     1.010437
      py      :     1.010328
      dz2     :     0.099761  d :     0.427297
      dxz     :     0.086119
      dyz     :     0.102529
      dx2y2   :     0.047081
      dxy     :     0.091807
      f0      :     0.011166  f :     0.050185
      f+1     :     0.004949
      f-1     :     0.007394
      f+2     :     0.007624
      f-2     :     0.010249
      f+3     :     0.003496
      f-3     :     0.005307
 80 H s       :     0.802198  s :     0.802198
      pz      :     0.026552  p :     0.063647
      px      :     0.023127
      py      :     0.013967
 81 H s       :     0.806076  s :     0.806076
      pz      :     0.016844  p :     0.070321
      px      :     0.031438
      py      :     0.022039
 82 H s       :     0.805425  s :     0.805425
      pz      :     0.015694  p :     0.067715
      px      :     0.036921
      py      :     0.015100
 83 H s       :     0.797855  s :     0.797855
      pz      :     0.022266  p :     0.064954
      px      :     0.016909
      py      :     0.025778
 84 H s       :     0.799452  s :     0.799452
      pz      :     0.024783  p :     0.072964
      px      :     0.028696
      py      :     0.019485
 85 H s       :     0.795859  s :     0.795859
      pz      :     0.019044  p :     0.075771
      px      :     0.026778
      py      :     0.029949
 86 H s       :     0.800731  s :     0.800731
      pz      :     0.030567  p :     0.069930
      px      :     0.019927
      py      :     0.019437
 87 H s       :     0.802720  s :     0.802720
      pz      :     0.017545  p :     0.070081
      px      :     0.035733
      py      :     0.016804
 88 H s       :     0.785405  s :     0.785405
      pz      :     0.020961  p :     0.067999
      px      :     0.023778
      py      :     0.023259
 89 H s       :     0.803766  s :     0.803766
      pz      :     0.014870  p :     0.062881
      px      :     0.029025
      py      :     0.018985


                      *****************************
                      * 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      6.2356     6.0000    -0.2356     4.0298     3.7110     0.3187
  1 C      6.1836     6.0000    -0.1836     3.9858     3.6748     0.3111
  2 C      6.2659     6.0000    -0.2659     3.9829     3.6646     0.3183
  3 C      6.2804     6.0000    -0.2804     3.9652     3.6383     0.3269
  4 C      6.1867     6.0000    -0.1867     3.9766     3.6605     0.3161
  5 H      0.8814     1.0000     0.1186     0.9738     0.9211     0.0527
  6 H      0.8912     1.0000     0.1088     0.9764     0.9245     0.0519
  7 H      0.8885     1.0000     0.1115     0.9813     0.9343     0.0471
  8 H      0.8896     1.0000     0.1104     0.9804     0.9264     0.0541
  9 H      0.8772     1.0000     0.1228     0.9708     0.9221     0.0487
 10 H      0.8853     1.0000     0.1147     0.9742     0.9214     0.0528
 11 H      0.8849     1.0000     0.1151     0.9708     0.9173     0.0535
 12 H      0.8791     1.0000     0.1209     0.9727     0.9220     0.0507
 13 H      0.8805     1.0000     0.1195     0.9734     0.9233     0.0501
 14 H      0.8848     1.0000     0.1152     0.9745     0.9222     0.0523
 15 C      6.1924     6.0000    -0.1924     3.9964     3.6839     0.3125
 16 C      6.2209     6.0000    -0.2209     3.9888     3.6694     0.3194
 17 C      6.2363     6.0000    -0.2363     3.9737     3.6500     0.3237
 18 C      6.2150     6.0000    -0.2150     3.9776     3.6544     0.3232
 19 C      6.2069     6.0000    -0.2069     4.0018     3.6839     0.3179
 20 H      0.9125     1.0000     0.0875     1.0095     0.9572     0.0523
 21 H      0.8900     1.0000     0.1100     0.9785     0.9282     0.0504
 22 H      0.8955     1.0000     0.1045     0.9726     0.9196     0.0530
 23 H      0.8807     1.0000     0.1193     0.9792     0.9306     0.0486
 24 H      0.9015     1.0000     0.0985     0.9850     0.9323     0.0527
 25 H      0.8797     1.0000     0.1203     0.9772     0.9267     0.0504
 26 H      0.9007     1.0000     0.0993     0.9870     0.9338     0.0533
 27 H      0.8837     1.0000     0.1163     0.9746     0.9244     0.0502
 28 H      0.8926     1.0000     0.1074     0.9787     0.9276     0.0511
 29 H      0.8954     1.0000     0.1046     0.9860     0.9332     0.0528
 30 C      6.2477     6.0000    -0.2477     3.9678     3.6452     0.3226
 31 C      6.2151     6.0000    -0.2151     3.9555     3.6341     0.3214
 32 C      6.2157     6.0000    -0.2157     4.0154     3.6996     0.3157
 33 C      6.2273     6.0000    -0.2273     3.9934     3.6705     0.3229
 34 C      6.1994     6.0000    -0.1994     3.9512     3.6299     0.3214
 35 H      0.8851     1.0000     0.1149     0.9800     0.9290     0.0510
 36 H      0.8930     1.0000     0.1070     0.9737     0.9196     0.0541
 37 H      0.8830     1.0000     0.1170     0.9741     0.9193     0.0548
 38 H      0.9024     1.0000     0.0976     0.9818     0.9269     0.0549
 39 H      0.8904     1.0000     0.1096     0.9838     0.9340     0.0497
 40 H      0.8842     1.0000     0.1158     0.9759     0.9265     0.0495
 41 H      0.8793     1.0000     0.1207     0.9737     0.9214     0.0523
 42 H      0.8932     1.0000     0.1068     0.9812     0.9290     0.0522
 43 H      0.8923     1.0000     0.1077     0.9742     0.9216     0.0526
 44 H      0.8926     1.0000     0.1074     1.0022     0.9501     0.0521
 45 C      6.2230     6.0000    -0.2230     3.9868     3.6648     0.3220
 46 C      6.2223     6.0000    -0.2223     3.9622     3.6293     0.3329
 47 C      6.2533     6.0000    -0.2533     3.9859     3.6639     0.3220
 48 C      6.2211     6.0000    -0.2211     3.9793     3.6552     0.3241
 49 C      6.1978     6.0000    -0.1978     4.0164     3.6984     0.3180
 50 H      0.8859     1.0000     0.1141     0.9798     0.9277     0.0522
 51 H      0.8875     1.0000     0.1125     0.9735     0.9196     0.0539
 52 H      0.8896     1.0000     0.1104     0.9760     0.9231     0.0530
 53 H      0.9127     1.0000     0.0873     0.9842     0.9244     0.0598
 54 H      0.8766     1.0000     0.1234     0.9763     0.9270     0.0492
 55 H      0.8930     1.0000     0.1070     0.9731     0.9203     0.0528
 56 H      0.8845     1.0000     0.1155     0.9756     0.9259     0.0497
 57 H      0.8862     1.0000     0.1138     0.9744     0.9214     0.0530
 58 H      0.8931     1.0000     0.1069     0.9778     0.9243     0.0535
 59 H      0.8742     1.0000     0.1258     0.9760     0.9267     0.0493
 60 C      6.1959     6.0000    -0.1959     3.9933     3.6738     0.3196
 61 C      6.2370     6.0000    -0.2370     4.0082     3.6881     0.3201
 62 C      6.1645     6.0000    -0.1645     3.9637     3.6545     0.3092
 63 C      6.2282     6.0000    -0.2282     3.9490     3.6295     0.3196
 64 C      6.2446     6.0000    -0.2446     3.9887     3.6684     0.3204
 65 H      0.8834     1.0000     0.1166     0.9776     0.9266     0.0509
 66 H      0.8890     1.0000     0.1110     0.9799     0.9276     0.0524
 67 H      0.8890     1.0000     0.1110     0.9737     0.9210     0.0527
 68 H      0.8854     1.0000     0.1146     0.9746     0.9209     0.0537
 69 H      0.8866     1.0000     0.1134     0.9827     0.9332     0.0495
 70 H      0.8964     1.0000     0.1036     0.9785     0.9258     0.0527
 71 H      0.9047     1.0000     0.0953     0.9798     0.9261     0.0538
 72 H      0.9119     1.0000     0.0881     0.9887     0.9357     0.0530
 73 H      0.8895     1.0000     0.1105     0.9797     0.9298     0.0499
 74 H      0.8939     1.0000     0.1061     0.9788     0.9282     0.0506
 75 C      6.2292     6.0000    -0.2292     4.0036     3.6871     0.3166
 76 C      6.2133     6.0000    -0.2133     3.9750     3.6618     0.3131
 77 C      6.1859     6.0000    -0.1859     3.9680     3.6703     0.2977
 78 C      6.2336     6.0000    -0.2336     3.9874     3.6808     0.3066
 79 C      6.1905     6.0000    -0.1905     3.9510     3.6396     0.3114
 80 H      0.8984     1.0000     0.1016     0.9812     0.9294     0.0518
 81 H      0.8856     1.0000     0.1144     0.9800     0.9314     0.0487
 82 H      0.9050     1.0000     0.0950     0.9949     0.9434     0.0516
 83 H      0.8953     1.0000     0.1047     0.9785     0.9270     0.0515
 84 H      0.8919     1.0000     0.1081     0.9806     0.9327     0.0479
 85 H      0.8983     1.0000     0.1017     0.9799     0.9322     0.0478
 86 H      0.8952     1.0000     0.1048     0.9773     0.9284     0.0489
 87 H      0.8943     1.0000     0.1057     0.9804     0.9313     0.0491
 88 H      0.9044     1.0000     0.0956     0.9788     0.9260     0.0529
 89 H      0.8786     1.0000     0.1214     0.9784     0.9285     0.0498

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9245 B(  0-C ,  4-C ) :   0.9403 B(  0-C ,  5-H ) :   0.9269 
B(  0-C ,  6-H ) :   0.9436 B(  1-C ,  2-C ) :   0.9132 B(  1-C ,  7-H ) :   0.9578 
B(  1-C ,  8-H ) :   0.9263 B(  2-C ,  3-C ) :   0.8990 B(  2-C ,  9-H ) :   0.9426 
B(  2-C , 10-H ) :   0.9388 B(  3-C ,  4-C ) :   0.8998 B(  3-C , 11-H ) :   0.9304 
B(  3-C , 12-H ) :   0.9450 B(  4-C , 13-H ) :   0.9333 B(  4-C , 14-H ) :   0.9328 
B( 15-C , 16-C ) :   0.9183 B( 15-C , 19-C ) :   0.9215 B( 15-C , 20-H ) :   0.9375 
B( 15-C , 21-H ) :   0.9415 B( 16-C , 17-C ) :   0.9075 B( 16-C , 22-H ) :   0.9388 
B( 16-C , 23-H ) :   0.9464 B( 17-C , 18-C ) :   0.9075 B( 17-C , 24-H ) :   0.9377 
B( 17-C , 25-H ) :   0.9378 B( 18-C , 19-C ) :   0.9142 B( 18-C , 26-H ) :   0.9347 
B( 18-C , 27-H ) :   0.9354 B( 19-C , 28-H ) :   0.9437 B( 19-C , 29-H ) :   0.9381 
B( 30-C , 31-C ) :   0.9041 B( 30-C , 34-C ) :   0.9025 B( 30-C , 35-H ) :   0.9371 
B( 30-C , 36-H ) :   0.9326 B( 31-C , 32-C ) :   0.9254 B( 31-C , 37-H ) :   0.9247 
B( 31-C , 38-H ) :   0.9380 B( 32-C , 33-C ) :   0.9226 B( 32-C , 39-H ) :   0.9363 
B( 32-C , 40-H ) :   0.9376 B( 33-C , 34-C ) :   0.9082 B( 33-C , 41-H ) :   0.9274 
B( 33-C , 42-H ) :   0.9372 B( 34-C , 43-H ) :   0.9335 B( 34-C , 44-H ) :   0.9414 
B( 45-C , 46-C ) :   0.8996 B( 45-C , 49-C ) :   0.9313 B( 45-C , 50-H ) :   0.9376 
B( 45-C , 51-H ) :   0.9335 B( 46-C , 47-C ) :   0.9160 B( 46-C , 52-H ) :   0.9342 
B( 46-C , 53-H ) :   0.9246 B( 47-C , 48-C ) :   0.8986 B( 47-C , 54-H ) :   0.9407 
B( 47-C , 55-H ) :   0.9347 B( 48-C , 49-C ) :   0.9265 B( 48-C , 56-H ) :   0.9477 
B( 48-C , 57-H ) :   0.9328 B( 49-C , 58-H ) :   0.9357 B( 49-C , 59-H ) :   0.9301 
B( 60-C , 61-C ) :   0.9288 B( 60-C , 64-C ) :   0.9150 B( 60-C , 65-H ) :   0.9320 
B( 60-C , 66-H ) :   0.9383 B( 61-C , 62-C ) :   0.9244 B( 61-C , 67-H ) :   0.9361 
B( 61-C , 68-H ) :   0.9316 B( 62-C , 63-C ) :   0.9140 B( 62-C , 69-H ) :   0.9370 
B( 62-C , 70-H ) :   0.9354 B( 63-C , 64-C ) :   0.8933 B( 63-C , 71-H ) :   0.9292 
B( 63-C , 72-H ) :   0.9434 B( 64-C , 73-H ) :   0.9513 B( 64-C , 74-H ) :   0.9467 
B( 75-C , 76-C ) :   0.9123 B( 75-C , 79-C ) :   0.9170 B( 75-C , 80-H ) :   0.9345 
B( 75-C , 81-H ) :   0.9421 B( 76-C , 77-C ) :   0.9049 B( 76-C , 82-H ) :   0.9478 
B( 76-C , 83-H ) :   0.9395 B( 77-C , 78-C ) :   0.9141 B( 77-C , 84-H ) :   0.9490 
B( 77-C , 85-H ) :   0.9521 B( 78-C , 79-C ) :   0.9008 B( 78-C , 86-H ) :   0.9499 
B( 78-C , 87-H ) :   0.9402 B( 79-C , 88-H ) :   0.9490 B( 79-C , 89-H ) :   0.9304 



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

Total time                : 1771.343 sec
Integral trafo            :   19.196 sec (  1.1%)
FC preparation            :   40.188 sec (  2.3%)
I/O of integrals          :    0.583 sec (  0.0%)
K(i,j) Operators          :  100.520 sec (  5.7%)
T(i,j) pair energies      :    8.567 sec (  0.5%)
V-calculation             :    0.155 sec (  0.0%)
V**(-1/2)                 :    0.964 sec (  0.1%)
Gamma(ia|P)               :   92.489 sec (  5.2%)
Gamma-Trafo               :    6.729 sec (  0.4%)
D(virtual)                :    2.747 sec (  0.2%)
D(internal)               :  272.399 sec ( 15.4%)
W(virtual)                :    5.488 sec (  0.3%)
W(internal)               :  551.144 sec ( 31.1%)
L(virtual)                :   88.054 sec (  5.0%)
L(internal)               :    3.359 sec (  0.2%)
G(D)                      :   21.894 sec (  1.2%)
G(Z)                      :   22.764 sec (  1.3%)
Z-Vector Solution         :   56.118 sec (  3.2%)
3-Index Derivative        :  117.780 sec (  6.6%)
2-Index Derivative        :    1.206 sec (  0.1%)
Separable Gradient (RIJ)  :   23.341 sec (  1.3%)
Separable Gradient (COSX) :  180.225 sec ( 10.2%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.259192347 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.00169943  -0.02028184   0.01327713
  1:   0.02154929  -0.00784514   0.04237801
  2:   0.01933053   0.02890431   0.02119345
  3:  -0.02416255   0.00385719  -0.03625570
  4:   0.02943832   0.02352501   0.00676083
  5:   0.00179974   0.01178534  -0.02419253
  6:   0.00412950   0.00259621   0.01381447
  7:  -0.04406413  -0.01893237  -0.02860998
  8:   0.00783781   0.01578468  -0.01893448
  9:  -0.01096238   0.00038754  -0.01915402
 10:  -0.00061694  -0.01035918   0.00413609
 11:  -0.00598749  -0.02022478   0.00493155
 12:   0.01184898  -0.00444674   0.02239730
 13:  -0.00219304   0.00791903   0.00615637
 14:  -0.00611061  -0.01380213  -0.00568792
 15:   0.00340111   0.00902480   0.01561722
 16:   0.03253769  -0.01869659   0.04088239
 17:   0.00930601  -0.01415622  -0.01648188
 18:   0.01893381   0.00739039   0.00041718
 19:  -0.03022140   0.00886946   0.00163311
 20:  -0.00893983   0.00024956  -0.00120309
 21:   0.00446608  -0.00706680   0.00177449
 22:  -0.00881779   0.00219003  -0.00723251
 23:  -0.01236212   0.02343176  -0.02852765
 24:  -0.00664227  -0.00527740  -0.00217388
 25:  -0.00988810   0.00230160   0.00612158
 26:   0.00180151   0.00853560  -0.00602185
 27:  -0.00768193  -0.00405264  -0.00361959
 28:   0.00930919  -0.01128037   0.00139150
 29:   0.00266446  -0.00103804  -0.00727483
 30:  -0.02807311   0.01823017   0.00577862
 31:   0.04637145   0.00996106   0.02658044
 32:  -0.04165925  -0.00819549   0.00126386
 33:   0.00522678  -0.01000255  -0.00182420
 34:  -0.02709072   0.00398508   0.03102021
 35:   0.00712670  -0.00409023  -0.00016438
 36:   0.00517692  -0.01540272  -0.02062146
 37:   0.00705818  -0.02931286  -0.03099701
 38:  -0.01093788   0.01658928   0.01054070
 39:   0.00948261   0.00901138  -0.00449899
 40:   0.00329515   0.00545657   0.00074975
 41:   0.02376051  -0.01762104  -0.00067547
 42:  -0.00994063   0.01334120   0.00029918
 43:   0.00069301  -0.00207423  -0.00890273
 44:   0.01002099   0.01072115  -0.00856103
 45:   0.00115860   0.03690965  -0.02195115
 46:  -0.03068637   0.02282111  -0.00720142
 47:  -0.02501998  -0.04457766   0.00040398
 48:  -0.02959726  -0.02275118   0.00588389
 49:   0.03413058   0.02372669   0.01122108
 50:   0.00947686  -0.00834519   0.00425347
 51:  -0.02438804  -0.00282615   0.01262935
 52:  -0.00748794  -0.01133812  -0.00221744
 53:   0.04952647  -0.01177965   0.00481146
 54:   0.01354938   0.01610724  -0.00606804
 55:   0.00912034  -0.00646394  -0.00621267
 56:   0.02902382  -0.00307353  -0.00114696
 57:  -0.00526662   0.01316960  -0.00900579
 58:  -0.02521177  -0.00652532   0.00578890
 59:   0.00216634   0.00469743   0.00812590
 60:   0.01171577  -0.01617072   0.00011509
 61:  -0.02349403   0.02286022   0.00626379
 62:   0.00923720   0.01653939  -0.01157809
 63:   0.00143878  -0.02499188   0.01365325
 64:  -0.00148469   0.02180937   0.00673543
 65:  -0.00659501  -0.00635642  -0.00115685
 66:   0.01111384   0.01303737  -0.01494948
 67:   0.01133856  -0.00378283  -0.01155022
 68:   0.00832871  -0.02514617   0.01121575
 69:  -0.00927885   0.00255971  -0.00990266
 70:  -0.01284065  -0.00531891   0.00207567
 71:   0.00034472   0.01663411  -0.01494062
 72:  -0.01441022  -0.00584826  -0.00345708
 73:   0.00094739  -0.01310012   0.01091648
 74:   0.01352294   0.00739927   0.01949840
 75:  -0.01922258   0.04572483  -0.00221354
 76:  -0.01155555  -0.00877907  -0.03250402
 77:  -0.00994571  -0.01650526   0.00418361
 78:  -0.00948605  -0.00378755  -0.00258588
 79:   0.02957181  -0.02590546   0.00332487
 80:   0.01392958   0.00364052  -0.00262628
 81:   0.00711556  -0.01878725  -0.00564873
 82:   0.01112672  -0.00474977  -0.00934101
 83:   0.00842246  -0.00498646  -0.00867591
 84:   0.02479916   0.00385483   0.03179550
 85:  -0.03160136   0.04131952  -0.00422032
 86:   0.00943613  -0.00784872   0.02055232
 87:  -0.02189969   0.01465496   0.00373680
 88:  -0.00672416  -0.02466189  -0.00588823
 89:   0.00706161   0.00711341   0.00967872

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.267155
-----------------------------------

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

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.259192347366
-------------------------   --------------------


                            ***************************************
                            *     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  = (46.691165, 28.972372 29.323940)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.24130       0.30880       0.58966
Nuclear contribution   :     -0.25707      -0.27314      -0.59447
                        -----------------------------------------
Total Dipole Moment    :     -0.01576       0.03566      -0.00481
                        -----------------------------------------
Magnitude (a.u.)       :      0.03929
Magnitude (Debye)      :      0.09986



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003248     0.002048     0.001832 
Rotational constants in MHz :    97.378673    61.407309    54.930333 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.013527    -0.024800    -0.027300 
x,y,z [Debye]:    -0.034383    -0.063037    -0.069392 

 

                         *** 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  = (46.691165, 28.972372 29.323940)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.24092       0.30817       0.58800
Nuclear contribution   :     -0.25707      -0.27314      -0.59447
                        -----------------------------------------
Total Dipole Moment    :     -0.01615       0.03503      -0.00647
                        -----------------------------------------
Magnitude (a.u.)       :      0.03911
Magnitude (Debye)      :      0.09942



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003248     0.002048     0.001832 
Rotational constants in MHz :    97.378673    61.407309    54.930333 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.015147    -0.024194    -0.026740 
x,y,z [Debye]:    -0.038500    -0.061495    -0.067967 

 

                           *** 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  = (46.691165, 28.972372 29.323940)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.24210       0.29066       0.57000
Nuclear contribution   :     -0.25707      -0.27314      -0.59447
                        -----------------------------------------
Total Dipole Moment    :     -0.01497       0.01752      -0.02447
                        -----------------------------------------
Magnitude (a.u.)       :      0.03361
Magnitude (Debye)      :      0.08544



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003248     0.002048     0.001832 
Rotational constants in MHz :    97.378673    61.407309    54.930333 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.029769    -0.010567    -0.011488 
x,y,z [Debye]:    -0.075667    -0.026859    -0.029200 

 

Timings for individual modules:

Sum of individual times         ...     2017.848 sec (=  33.631 min)
GTO integral calculation        ...        5.943 sec (=   0.099 min)   0.3 %
SCF iterations                  ...      236.598 sec (=   3.943 min)  11.7 %
MP2 module                      ...     1775.308 sec (=  29.588 min)  88.0 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 44 seconds 506 msec
