
                                 *****************
                                 * 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  22.16  19.87  17.48  #1
| 14>   C  21.57  21.16  16.87  #2
| 15>   C  22.69  22.23  16.87  #3
| 16>   C  23.96  21.59  17.49  #4
| 17>   C  23.65  20.11  17.94  #5
| 18>   H  22.02  19.09  16.7  #6
| 19>   H  21.58  19.56  18.35  #7
| 20>   H  20.79  21.47  17.61  #8
| 21>   H  21.17  20.95  15.86  #9
| 22>   H  22.5  23.07  17.48  #10
| 23>   H  22.88  22.56  15.85  #11
| 24>   H  24.19  22.22  18.31  #12
| 25>   H  24.77  21.63  16.78  #13
| 26>   H  23.69  20  18.99  #14
| 27>   H  24.25  19.42  17.4  #15
| 28>   C  18.81  24.39  17.38  #16
| 29>   C  18.01  23.05  17.08  #17
| 30>   C  18.28  22.67  15.58  #18
| 31>   C  19  23.84  14.94  #19
| 32>   C  19.23  24.96  16.04  #20
| 33>   H  19.61  24.15  18.13  #21
| 34>   H  18.16  25.08  17.9  #22
| 35>   H  16.93  23.32  17.17  #23
| 36>   H  18.12  22.29  17.86  #24
| 37>   H  17.26  22.62  15.09  #25
| 38>   H  18.79  21.75  15.41  #26
| 39>   H  18.4  24.21  14.06  #27
| 40>   H  19.93  23.46  14.61  #28
| 41>   H  18.94  26.01  15.85  #29
| 42>   H  20.27  25.15  16.12  #30
| 43>   C  17.46  21.15  21.2  #31
| 44>   C  18.2  19.85  20.79  #32
| 45>   C  19.72  20.12  20.81  #33
| 46>   C  19.94  21.62  20.96  #34
| 47>   C  18.55  22.2  21.02  #35
| 48>   H  17.09  21.02  22.23  #36
| 49>   H  16.63  21.29  20.58  #37
| 50>   H  17.83  19.44  19.91  #38
| 51>   H  18.07  19.1  21.55  #39
| 52>   H  20.17  19.76  19.88  #40
| 53>   H  20.29  19.57  21.61  #41
| 54>   H  20.52  22.04  20.21  #42
| 55>   H  20.46  21.84  21.92  #43
| 56>   H  18.47  22.64  20  #44
| 57>   H  18.42  22.96  21.8  #45
| 58>   C  27.38  19.93  16.3  #46
| 59>   C  27.27  19.81  17.84  #47
| 60>   C  26.99  18.27  18.14  #48
| 61>   C  27.3  17.53  16.82  #49
| 62>   C  27.26  18.49  15.67  #50
| 63>   H  28.35  20.31  16.03  #51
| 64>   H  26.59  20.58  15.93  #52
| 65>   H  26.58  20.46  18.28  #53
| 66>   H  28.2  20.07  18.45  #54
| 67>   H  25.91  18.19  18.33  #55
| 68>   H  27.65  18.06  18.99  #56
| 69>   H  26.49  16.79  16.84  #57
| 70>   H  28.27  17.04  16.81  #58
| 71>   H  26.43  18.57  15.01  #59
| 72>   H  28.16  18.26  15.06  #60
| 73>   C  28.56  23.68  16.72  #61
| 74>   C  27.27  23.95  17.59  #62
| 75>   C  27.36  25.42  18.15  #63
| 76>   C  28.47  26.12  17.34  #64
| 77>   C  29.33  25.05  16.58  #65
| 78>   H  28.35  23.26  15.71  #66
| 79>   H  29.03  22.87  17.17  #67
| 80>   H  27.15  23.25  18.43  #68
| 81>   H  26.37  23.86  17.04  #69
| 82>   H  27.6  25.52  19.16  #70
| 83>   H  26.45  25.83  17.87  #71
| 84>   H  29.17  26.72  17.9  #72
| 85>   H  27.94  26.81  16.61  #73
| 86>   H  30.26  25.11  17.06  #74
| 87>   H  29.54  25.27  15.52  #75
| 88>   C  24.38  26.57  14.84  #76
| 89>   C  23.6  25.29  14.72  #77
| 90>   C  24.37  24.27  13.77  #78
| 91>   C  25.73  24.94  13.47  #79
| 92>   C  25.82  26.29  14.3  #80
| 93>   H  24.53  26.79  15.87  #81
| 94>   H  24.03  27.49  14.34  #82
| 95>   H  22.61  25.37  14.32  #83
| 96>   H  23.48  24.78  15.71  #84
| 97>   H  23.96  24.19  12.8  #85
| 98>   H  24.47  23.26  14.19  #86
| 99>   H  25.94  24.99  12.39  #87
|100>   H  26.43  24.23  13.81  #88
|101>   H  26.24  27.18  13.74  #89
|102>   H  26.33  26.1  15.22  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     22.160000   19.870000   17.480000
  C     21.570000   21.160000   16.870000
  C     22.690000   22.230000   16.870000
  C     23.960000   21.590000   17.490000
  C     23.650000   20.110000   17.940000
  H     22.020000   19.090000   16.700000
  H     21.580000   19.560000   18.350000
  H     20.790000   21.470000   17.610000
  H     21.170000   20.950000   15.860000
  H     22.500000   23.070000   17.480000
  H     22.880000   22.560000   15.850000
  H     24.190000   22.220000   18.310000
  H     24.770000   21.630000   16.780000
  H     23.690000   20.000000   18.990000
  H     24.250000   19.420000   17.400000
  C     18.810000   24.390000   17.380000
  C     18.010000   23.050000   17.080000
  C     18.280000   22.670000   15.580000
  C     19.000000   23.840000   14.940000
  C     19.230000   24.960000   16.040000
  H     19.610000   24.150000   18.130000
  H     18.160000   25.080000   17.900000
  H     16.930000   23.320000   17.170000
  H     18.120000   22.290000   17.860000
  H     17.260000   22.620000   15.090000
  H     18.790000   21.750000   15.410000
  H     18.400000   24.210000   14.060000
  H     19.930000   23.460000   14.610000
  H     18.940000   26.010000   15.850000
  H     20.270000   25.150000   16.120000
  C     17.460000   21.150000   21.200000
  C     18.200000   19.850000   20.790000
  C     19.720000   20.120000   20.810000
  C     19.940000   21.620000   20.960000
  C     18.550000   22.200000   21.020000
  H     17.090000   21.020000   22.230000
  H     16.630000   21.290000   20.580000
  H     17.830000   19.440000   19.910000
  H     18.070000   19.100000   21.550000
  H     20.170000   19.760000   19.880000
  H     20.290000   19.570000   21.610000
  H     20.520000   22.040000   20.210000
  H     20.460000   21.840000   21.920000
  H     18.470000   22.640000   20.000000
  H     18.420000   22.960000   21.800000
  C     27.380000   19.930000   16.300000
  C     27.270000   19.810000   17.840000
  C     26.990000   18.270000   18.140000
  C     27.300000   17.530000   16.820000
  C     27.260000   18.490000   15.670000
  H     28.350000   20.310000   16.030000
  H     26.590000   20.580000   15.930000
  H     26.580000   20.460000   18.280000
  H     28.200000   20.070000   18.450000
  H     25.910000   18.190000   18.330000
  H     27.650000   18.060000   18.990000
  H     26.490000   16.790000   16.840000
  H     28.270000   17.040000   16.810000
  H     26.430000   18.570000   15.010000
  H     28.160000   18.260000   15.060000
  C     28.560000   23.680000   16.720000
  C     27.270000   23.950000   17.590000
  C     27.360000   25.420000   18.150000
  C     28.470000   26.120000   17.340000
  C     29.330000   25.050000   16.580000
  H     28.350000   23.260000   15.710000
  H     29.030000   22.870000   17.170000
  H     27.150000   23.250000   18.430000
  H     26.370000   23.860000   17.040000
  H     27.600000   25.520000   19.160000
  H     26.450000   25.830000   17.870000
  H     29.170000   26.720000   17.900000
  H     27.940000   26.810000   16.610000
  H     30.260000   25.110000   17.060000
  H     29.540000   25.270000   15.520000
  C     24.380000   26.570000   14.840000
  C     23.600000   25.290000   14.720000
  C     24.370000   24.270000   13.770000
  C     25.730000   24.940000   13.470000
  C     25.820000   26.290000   14.300000
  H     24.530000   26.790000   15.870000
  H     24.030000   27.490000   14.340000
  H     22.610000   25.370000   14.320000
  H     23.480000   24.780000   15.710000
  H     23.960000   24.190000   12.800000
  H     24.470000   23.260000   14.190000
  H     25.940000   24.990000   12.390000
  H     26.430000   24.230000   13.810000
  H     26.240000   27.180000   13.740000
  H     26.330000   26.100000   15.220000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   41.876331   37.548858   33.032413
   1 C     6.0000    0    12.011   40.761393   39.986605   31.879680
   2 C     6.0000    0    12.011   42.877886   42.008612   31.879680
   3 C     6.0000    0    12.011   45.277838   40.799187   33.051310
   4 C     6.0000    0    12.011   44.692023   38.002393   33.901687
   5 H     1.0000    0     1.008   41.611769   36.074872   31.558426
   6 H     1.0000    0     1.008   40.780290   36.963043   34.676475
   7 H     1.0000    0     1.008   39.287406   40.572420   33.278077
   8 H     1.0000    0     1.008   40.005502   39.589763   29.971056
   9 H     1.0000    0     1.008   42.518838   43.595982   33.032413
  10 H     1.0000    0     1.008   43.236934   42.632222   29.952159
  11 H     1.0000    0     1.008   45.712475   41.989715   34.600886
  12 H     1.0000    0     1.008   46.808516   40.874776   31.709605
  13 H     1.0000    0     1.008   44.767612   37.794523   35.885899
  14 H     1.0000    0     1.008   45.825859   36.698482   32.881235
  15 C     6.0000    0    12.011   35.545749   46.090420   32.843440
  16 C     6.0000    0    12.011   34.033968   43.558187   32.276522
  17 C     6.0000    0    12.011   34.544194   42.840091   29.441933
  18 C     6.0000    0    12.011   35.904797   45.051071   28.232508
  19 C     6.0000    0    12.011   36.339434   47.167564   30.311207
  20 H     1.0000    0     1.008   37.057529   45.636886   34.260735
  21 H     1.0000    0     1.008   34.317427   47.394331   33.826098
  22 H     1.0000    0     1.008   31.993063   44.068413   32.446598
  23 H     1.0000    0     1.008   34.241838   42.121996   33.750509
  24 H     1.0000    0     1.008   32.616673   42.745605   28.515967
  25 H     1.0000    0     1.008   35.507954   41.101543   29.120680
  26 H     1.0000    0     1.008   34.770961   45.750270   26.569549
  27 H     1.0000    0     1.008   37.662242   44.332975   27.608899
  28 H     1.0000    0     1.008   35.791413   49.151777   29.952159
  29 H     1.0000    0     1.008   38.304749   47.526612   30.462385
  30 C     6.0000    0    12.011   32.994618   39.967708   40.062194
  31 C     6.0000    0    12.011   34.393016   37.511064   39.287406
  32 C     6.0000    0    12.011   37.265399   38.021290   39.325201
  33 C     6.0000    0    12.011   37.681139   40.855879   39.608660
  34 C     6.0000    0    12.011   35.054420   41.951920   39.722043
  35 H     1.0000    0     1.008   32.295420   39.722043   42.008612
  36 H     1.0000    0     1.008   31.426146   40.232269   38.890564
  37 H     1.0000    0     1.008   33.693817   36.736276   37.624447
  38 H     1.0000    0     1.008   34.147351   36.093769   40.723598
  39 H     1.0000    0     1.008   38.115776   37.340988   37.567756
  40 H     1.0000    0     1.008   38.342543   36.981940   40.836982
  41 H     1.0000    0     1.008   38.777180   41.649564   38.191365
  42 H     1.0000    0     1.008   38.663797   41.271619   41.422797
  43 H     1.0000    0     1.008   34.903242   42.783400   37.794523
  44 H     1.0000    0     1.008   34.808755   43.388112   41.196030
  45 C     6.0000    0    12.011   51.740702   37.662242   30.802536
  46 C     6.0000    0    12.011   51.532832   37.435475   33.712714
  47 C     6.0000    0    12.011   51.003708   34.525296   34.279632
  48 C     6.0000    0    12.011   51.589523   33.126899   31.785194
  49 C     6.0000    0    12.011   51.513934   34.941036   29.612009
  50 H     1.0000    0     1.008   53.573736   38.380338   30.292310
  51 H     1.0000    0     1.008   50.247818   38.890564   30.103337
  52 H     1.0000    0     1.008   50.228921   38.663797   34.544194
  53 H     1.0000    0     1.008   53.290277   37.926804   34.865447
  54 H     1.0000    0     1.008   48.962804   34.374118   34.638680
  55 H     1.0000    0     1.008   52.250928   34.128454   35.885899
  56 H     1.0000    0     1.008   50.058845   31.728502   31.822988
  57 H     1.0000    0     1.008   53.422558   32.200933   31.766296
  58 H     1.0000    0     1.008   49.945462   35.092214   28.364789
  59 H     1.0000    0     1.008   53.214688   34.506399   28.459276
  60 C     6.0000    0    12.011   53.970578   44.748715   31.596221
  61 C     6.0000    0    12.011   51.532832   45.258941   33.240283
  62 C     6.0000    0    12.011   51.702907   48.036838   34.298529
  63 C     6.0000    0    12.011   53.800503   49.359647   32.767851
  64 C     6.0000    0    12.011   55.425668   47.337640   31.331659
  65 H     1.0000    0     1.008   53.573736   43.955030   29.687598
  66 H     1.0000    0     1.008   54.858750   43.218037   32.446598
  67 H     1.0000    0     1.008   51.306065   43.936133   34.827653
  68 H     1.0000    0     1.008   49.832078   45.088866   32.200933
  69 H     1.0000    0     1.008   52.156441   48.225811   36.207153
  70 H     1.0000    0     1.008   49.983256   48.811626   33.769406
  71 H     1.0000    0     1.008   55.123311   50.493482   33.826098
  72 H     1.0000    0     1.008   52.798948   50.663558   31.388351
  73 H     1.0000    0     1.008   57.183113   47.451023   32.238728
  74 H     1.0000    0     1.008   55.822510   47.753379   29.328550
  75 C     6.0000    0    12.011   46.071523   50.210023   28.043536
  76 C     6.0000    0    12.011   44.597537   47.791174   27.816769
  77 C     6.0000    0    12.011   46.052626   45.863653   26.021529
  78 C     6.0000    0    12.011   48.622653   47.129770   25.454611
  79 C     6.0000    0    12.011   48.792729   49.680900   27.023084
  80 H     1.0000    0     1.008   46.354982   50.625763   29.989954
  81 H     1.0000    0     1.008   45.410119   51.948571   27.098673
  82 H     1.0000    0     1.008   42.726708   47.942352   27.060878
  83 H     1.0000    0     1.008   44.370770   46.827414   29.687598
  84 H     1.0000    0     1.008   45.277838   45.712475   24.188495
  85 H     1.0000    0     1.008   46.241598   43.955030   26.815214
  86 H     1.0000    0     1.008   49.019496   47.224256   23.413707
  87 H     1.0000    0     1.008   49.945462   45.788064   26.097118
  88 H     1.0000    0     1.008   49.586414   51.362756   25.964837
  89 H     1.0000    0     1.008   49.756489   49.321852   28.761632

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.544117871148     0.00000000     0.00000000
 C      2   1   0     1.548967397978   107.50691767     0.00000000
 C      3   2   1     1.551418705572   107.87475196   359.64266153
 C      4   3   2     1.577656489861   109.88469108   358.10832569
 H      1   2   3     1.111935249913   105.11812662   237.31729153
 H      1   2   3     1.090596167241   110.45088389   122.17126350
 H      2   1   3     1.118972743189   103.68242073   245.53100313
 H      2   1   3     1.106435718874   109.88832744   123.49005745
 H      3   2   1     1.055367234663   114.81194383   244.02317550
 H      3   2   1     1.088760763437   109.60634905   120.47976846
 H      4   3   2     1.059339416807   103.98945299   237.69053085
 H      4   3   2     1.077868266534   109.67092021   121.30726456
 H      5   4   3     1.056503667765   111.94461358   246.77176329
 H      5   4   3     1.061932201226   110.70003257   117.56829546
 C      8   2   1     3.535491479271   125.18166501   177.51514245
 C     16   8   2     1.589213642026    66.28445668   107.43398467
 C     17  16   8     1.570764145249   107.32089452   277.50781759
 C     18  17  16     1.515552704461   107.34731117   350.65539698
 C     16   8   2     1.515552704461   102.29491688     4.24701499
 H     16   8   2     1.122541758689    51.74487000   247.79265579
 H     16   8   2     1.081203033662   146.35367170   196.46734612
 H     17  16   8     1.116870628139   105.52902200   163.01300485
 H     17  16   8     1.094577544078   113.59949052    52.12551725
 H     18  17  16     1.132695899172   105.60462624   237.64196823
 H     18  17  16     1.065551500398   116.32743597   116.75222161
 H     19  18  17     1.127519401163   109.27556068   238.10731313
 H     19  18  17     1.057449762400   105.79398096   119.69277745
 H     20  16   8     1.105757658802   115.87312105   194.94338813
 H     20  16   8     1.060235822824   105.81439058   299.59532406
 C     24  17  16     3.590376024875   149.87101532    69.43113769
 C     31  24  17     1.551031914565    86.13055285   176.55334629
 C     32  31  24     1.543923573238   108.64535096    77.60768178
 C     33  32  31     1.523450032000   108.39909956   349.24647014
 C     34  33  32     1.507348665704   104.45451227   359.80570674
 H     31  24  17     1.102134293088   165.59082084     8.40502532
 H     31  24  17     1.045418576456    63.36652517    62.42920078
 H     32  31  24     1.038941769302   112.62828243   308.33586287
 H     32  31  24     1.075639344762   109.87543804   190.07029375
 H     33  32  31     1.094074951729   109.65639159   228.67785232
 H     33  32  31     1.125788612485   114.97577349   112.46473515
 H     34  33  32     1.036966730421   114.10131172   236.08954925
 H     34  33  32     1.113732463386   110.29095630   116.41382179
 H     35  34  33     1.113732463386   100.47452597   255.21102741
 H     35  34  33     1.096767979110   113.84372570   135.73642625
 C     13   4   3     3.151586901864   134.64002861   205.83171467
 C     46  13   4     1.548579994705    80.30011664   327.71383643
 C     47  46  13     1.593737745051   105.93525339   114.51718309
 C     48  47  46     1.544700618243   105.47343038    13.74506778
 C     49  48  47     1.498565981197   110.09167770   339.98242868
 H     46  13   4     1.076197007987   126.45425749   220.03515025
 H     46  13   4     1.087887861868    29.32230026   153.97440234
 H     47  46  13     1.045083728703   114.66983073   347.97020212
 H     47  46  13     1.142190877218   117.10524137   231.43980425
 H     48  47  46     1.099499886312   105.98628135   259.29882138
 H     48  47  46     1.096448813215   103.01712412   136.64250155
 H     49  48  47     1.097314904665    99.16910429   218.72822828
 H     49  48  47     1.086784247217   113.76441093   101.08715612
 H     50  49  48     1.063437821408   123.04485004   258.98927759
 H     50  49  48     1.111305538545   105.48752754   134.91411133
 C     51  46  13     3.446316874578   110.48532681    18.28082619
 C     61  51  46     1.579208662590   103.16227561    11.51468752
 C     62  61  51     1.575626859380   107.97797962   171.77430699
 C     63  62  61     1.542141368358   106.13607951    14.27352542
 C     64  63  62     1.569108026874   109.83842246   344.64912611
 H     61  51  46     1.113822247937    55.82173457   261.01605002
 H     61  51  46     1.038989894080    49.60452610   110.56356589
 H     62  61  51     1.100000000000   113.64110638    50.50381728
 H     62  61  51     1.058583959826   113.18648264   291.53946455
 H     63  62  61     1.042928568983   116.53811685   254.73612321
 H     63  62  61     1.036629152590   102.87684302   127.70565917
 H     64  63  62     1.078702924813   116.54405221   224.17717270
 H     64  63  62     1.135737645762   106.10995113   104.72574717
 H     65  64  63     1.048284312579   103.02804544   247.71452179
 H     65  64  63     1.102769241501   115.71513717   133.67434029
 C     71  63  62     3.743447608823   141.46530603   300.60103019
 C     76  71  63     1.503728698935   100.55355038    89.71618029
 C     77  76  71     1.592419542709   110.00025113   268.37279309
 C     78  77  76     1.545477272560   105.28541487     6.75471318
 C     76  71  63     1.563201842374    74.62205509   344.47253568
 H     76  71  63     1.063860893162    34.84114173   197.98952644
 H     76  71  63     1.104038042823   134.95869246   246.25932326
 H     77  76  71     1.070747402518   116.47498542   148.05973472
 H     77  76  71     1.120089282156   111.87700673    26.78277293
 H     78  77  76     1.056124992603   114.12509177   256.55905932
 H     78  77  76     1.098407938791   113.88410037   131.24659029
 H     79  78  77     1.101362792181   112.19874287   232.10925604
 H     79  78  77     1.053422991965   103.29166560   122.17214050
 H     80  76  71     1.132298547204   111.82352718   239.88069834
 H     80  76  71     1.068924693325   100.02240423   359.59278834

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.917959894964     0.00000000     0.00000000
 C      2   1   0     2.927124172552   107.50691767     0.00000000
 C      3   2   1     2.931756472574   107.87475196   359.64266153
 C      4   3   2     2.981338699240   109.88469108   358.10832569
 H      1   2   3     2.101253100990   105.11812662   237.31729153
 H      1   2   3     2.060928078789   110.45088389   122.17126350
 H      2   1   3     2.114552035950   103.68242073   245.53100313
 H      2   1   3     2.090860493460   109.88832744   123.49005745
 H      3   2   1     1.994355044227   114.81194383   244.02317550
 H      3   2   1     2.057459668255   109.60634905   120.47976846
 H      4   3   2     2.001861380632   103.98945299   237.69053085
 H      4   3   2     2.036875832193   109.67092021   121.30726456
 H      5   4   3     1.996502591558   111.94461358   246.77176329
 H      5   4   3     2.006761033109   110.70003257   117.56829546
 C      8   2   1     6.681110644635   125.18166501   177.51514245
 C     16   8   2     3.003178551720    66.28445668   107.43398467
 C     17  16   8     2.968314055504   107.32089452   277.50781759
 C     18  17  16     2.863979552956   107.34731117   350.65539698
 C     16   8   2     2.863979552956   102.29491688     4.24701499
 H     16   8   2     2.121296497812    51.74487000   247.79265579
 H     16   8   2     2.043177628786   146.35367170   196.46734612
 H     17  16   8     2.110579614204   105.52902200   163.01300485
 H     17  16   8     2.068451790648   113.59949052    52.12551725
 H     18  17  16     2.140485042450   105.60462624   237.64196823
 H     18  17  16     2.013600517341   116.32743597   116.75222161
 H     19  18  17     2.130702878882   109.27556068   238.10731313
 H     19  18  17     1.998290451316   105.79398096   119.69277745
 H     20  16   8     2.089579145622   115.87312105   194.94338813
 H     20  16   8     2.003555342511   105.81439058   299.59532406
 C     24  17  16     6.784827404811   149.87101532    69.43113769
 C     31  24  17     2.931025543500    86.13055285   176.55334629
 C     32  31  24     2.917592725125   108.64535096    77.60768178
 C     33  32  31     2.878903339193   108.39909956   349.24647014
 C     34  33  32     2.848476166512   104.45451227   359.80570674
 H     31  24  17     2.082731976739   165.59082084     8.40502532
 H     31  24  17     1.975554804816    63.36652517    62.42920078
 H     32  31  24     1.963315413072   112.62828243   308.33586287
 H     32  31  24     2.032663780471   109.87543804   190.07029375
 H     33  32  31     2.067502028750   109.65639159   228.67785232
 H     33  32  31     2.127432162283   114.97577349   112.46473515
 H     34  33  32     1.959583130483   114.10131172   236.08954925
 H     34  33  32     2.104649342257   110.29095630   116.41382179
 H     35  34  33     2.104649342257   100.47452597   255.21102741
 H     35  34  33     2.072591112971   113.84372570   135.73642625
 C     13   4   3     5.955636131776   134.64002861   205.83171467
 C     46  13   4     2.926392086461    80.30011664   327.71383643
 C     47  46  13     3.011727867439   105.93525339   114.51718309
 C     48  47  46     2.919061127378   105.47343038    13.74506778
 C     49  48  47     2.831879298073   110.09167770   339.98242868
 H     46  13   4     2.033717611241   126.45425749   220.03515025
 H     46  13   4     2.055810123348    29.32230026   153.97440234
 H     47  46  13     1.974922034266   114.66983073   347.97020212
 H     47  46  13     2.158427950605   117.10524137   231.43980425
 H     48  47  46     2.077753669407   105.98628135   259.29882138
 H     48  47  46     2.071987976839   103.01712412   136.64250155
 H     49  48  47     2.073624652487    99.16910429   218.72822828
 H     49  48  47     2.053724593901   113.76441093   101.08715612
 H     50  49  48     2.009606242914   123.04485004   258.98927759
 H     50  49  48     2.100063118959   105.48752754   134.91411133
 C     51  46  13     6.512595063664   110.48532681    18.28082619
 C     61  51  46     2.984271880612   103.16227561    11.51468752
 C     62  61  51     2.977503253479   107.97797962   171.77430699
 C     63  62  61     2.914224845987   106.13607951    14.27352542
 C     64  63  62     2.965184445329   109.83842246   344.64912611
 H     61  51  46     2.104819010470    55.82173457   261.01605002
 H     61  51  46     1.963406355723    49.60452610   110.56356589
 H     62  61  51     2.078698747313   113.64110638    50.50381728
 H     62  61  51     2.000433773832   113.18648264   291.53946455
 H     63  62  61     1.970849372619   116.53811685   254.73612321
 H     63  62  61     1.958945200834   102.87684302   127.70565917
 H     64  63  62     2.038453107756   116.54405221   224.17717270
 H     64  63  62     2.146233110474   106.10995113   104.72574717
 H     65  64  63     1.980970261261   103.02804544   247.71452179
 H     65  64  63     2.083931855348   115.71513717   133.67434029
 C     71  63  62     7.074090777357   141.46530603   300.60103019
 C     76  71  63     2.841635420704   100.55355038    89.71618029
 C     77  76  71     3.009236826023   110.00025113   268.37279309
 C     78  77  76     2.920528791338   105.28541487     6.75471318
 C     76  71  63     2.954023374127    74.62205509   344.47253568
 H     76  71  63     2.010405732666    34.84114173   197.98952644
 H     76  71  63     2.086329542366   134.95869246   246.25932326
 H     77  76  71     2.023419349367   116.47498542   148.05973472
 H     77  76  71     2.116661988815   111.87700673    26.78277293
 H     78  77  76     1.995786999209   114.12509177   256.55905932
 H     78  77  76     2.075690187641   113.88410037   131.24659029
 H     79  78  77     2.081274051312   112.19874287   232.10925604
 H     79  78  77     1.990680957989   103.29166560   122.17214050
 H     80  76  71     2.139734156052   111.82352718   239.88069834
 H     80  76  71     2.019974928170   100.02240423   359.59278834

---------------------
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             ...     84632
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    153093
          la=0 lb=0:  29491 shell pairs
          la=1 lb=0:  26605 shell pairs
          la=1 lb=1:   6097 shell pairs
          la=2 lb=0:   9832 shell pairs
          la=2 lb=1:   4447 shell pairs
          la=2 lb=2:    843 shell pairs
          la=3 lb=0:   4451 shell pairs
          la=3 lb=1:   1993 shell pairs
          la=3 lb=2:    718 shell pairs
          la=3 lb=3:    155 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=   2997.812136641862 Eh

SHARK setup successfully completed in   3.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 120.6 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            ....   2997.8121366419 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                        ... 6.075e-05
Time for diagonalization                   ...    0.284 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.246 sec
Total time needed                          ...    0.541 sec

Time for model grid setup =    0.967 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 (   3.0 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46687
Total number of batches                      ...      781
Average number of points per batch           ...       59
Average number of grid points per atom       ...      519
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                  ...    94941
Total number of batches                      ...     1530
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1055
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                  ...   204531
Total number of batches                      ...     3239
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2273
UseSFitting                                  ... on

Time for X-Grid setup             =    4.555 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4471483209   0.000000000000 0.03710266  0.00042084  0.2180148 0.7000
  1  -1170.0692250773  -0.622076756375 0.02909537  0.00033787  0.1625434 0.7000
                               ***Turning on DIIS***
  2  -1170.4387564076  -0.369531330266 0.02091958  0.00022626  0.1206752 0.7000
  3  -1174.7956562486  -4.356899841058 0.05113368  0.00049285  0.0890524 0.0000
  4  -1170.9874244809   3.808231767745 0.00472088  0.00008805  0.0082618 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  -1171.21811350  -0.2306890237  0.000939  0.000939  0.002372  0.000040
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19741282   0.0207006850  0.000361  0.000444  0.005560  0.000043
  7  -1171.19753890  -0.0001260767  0.000138  0.000308  0.001008  0.000015
  8  -1171.19755836  -0.0000194593  0.000043  0.000040  0.000644  0.000005
  9  -1171.19755954  -0.0000011831  0.000009  0.000010  0.000045  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.569989573 Eh
New exchange energy                            =   -177.570034872 Eh
Exchange energy change after final integration =     -0.000045299 Eh
Total energy after final integration           =  -1171.197604810 Eh
Final COS-X integration done in                =    43.982 sec

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

Total Energy       :        -1171.19760481 Eh          -31869.90706 eV

Components:
Nuclear Repulsion  :         2997.81213664 Eh           81574.61541 eV
Electronic Energy  :        -4169.00974145 Eh         -113444.52247 eV
One Electron Energy:        -7548.44335350 Eh         -205403.58617 eV
Two Electron Energy:         3379.43361205 Eh           91959.06369 eV
Max COSX asymmetry :            0.00000606 Eh               0.00016 eV

Virial components:
Potential Energy   :        -2341.86210255 Eh          -63725.30754 eV
Kinetic Energy     :         1170.66449774 Eh           31855.40048 eV
Virial Ratio       :            2.00045539


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

  Last Energy change         ...    2.7176e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.7756e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0287e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.5590e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.1554e-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     -11.216448      -305.2151 
   1   2.0000     -11.216051      -305.2043 
   2   2.0000     -11.215521      -305.1898 
   3   2.0000     -11.213307      -305.1296 
   4   2.0000     -11.212936      -305.1195 
   5   2.0000     -11.212876      -305.1179 
   6   2.0000     -11.212423      -305.1055 
   7   2.0000     -11.211283      -305.0745 
   8   2.0000     -11.211222      -305.0729 
   9   2.0000     -11.211197      -305.0722 
  10   2.0000     -11.211057      -305.0684 
  11   2.0000     -11.210670      -305.0578 
  12   2.0000     -11.210379      -305.0499 
  13   2.0000     -11.209914      -305.0373 
  14   2.0000     -11.209548      -305.0273 
  15   2.0000     -11.209346      -305.0218 
  16   2.0000     -11.208902      -305.0097 
  17   2.0000     -11.208739      -305.0053 
  18   2.0000     -11.208614      -305.0019 
  19   2.0000     -11.208175      -304.9899 
  20   2.0000     -11.207480      -304.9710 
  21   2.0000     -11.207341      -304.9672 
  22   2.0000     -11.207149      -304.9620 
  23   2.0000     -11.206625      -304.9478 
  24   2.0000     -11.205995      -304.9306 
  25   2.0000     -11.205534      -304.9181 
  26   2.0000     -11.205322      -304.9123 
  27   2.0000     -11.202126      -304.8254 
  28   2.0000     -11.199881      -304.7642 
  29   2.0000     -11.199463      -304.7529 
  30   2.0000      -1.114372       -30.3236 
  31   2.0000      -1.102505       -30.0007 
  32   2.0000      -1.100058       -29.9341 
  33   2.0000      -1.099069       -29.9072 
  34   2.0000      -1.097163       -29.8553 
  35   2.0000      -1.092820       -29.7372 
  36   2.0000      -0.971401       -26.4332 
  37   2.0000      -0.969933       -26.3932 
  38   2.0000      -0.966717       -26.3057 
  39   2.0000      -0.963719       -26.2241 
  40   2.0000      -0.962021       -26.1779 
  41   2.0000      -0.960274       -26.1304 
  42   2.0000      -0.958000       -26.0685 
  43   2.0000      -0.956854       -26.0373 
  44   2.0000      -0.955034       -25.9878 
  45   2.0000      -0.953698       -25.9514 
  46   2.0000      -0.947167       -25.7737 
  47   2.0000      -0.945821       -25.7371 
  48   2.0000      -0.784365       -21.3437 
  49   2.0000      -0.780101       -21.2276 
  50   2.0000      -0.777896       -21.1676 
  51   2.0000      -0.773541       -21.0491 
  52   2.0000      -0.772126       -21.0106 
  53   2.0000      -0.771243       -20.9866 
  54   2.0000      -0.769722       -20.9452 
  55   2.0000      -0.767634       -20.8884 
  56   2.0000      -0.766534       -20.8585 
  57   2.0000      -0.765147       -20.8207 
  58   2.0000      -0.764706       -20.8087 
  59   2.0000      -0.761037       -20.7089 
  60   2.0000      -0.668656       -18.1950 
  61   2.0000      -0.662582       -18.0298 
  62   2.0000      -0.660696       -17.9784 
  63   2.0000      -0.656489       -17.8640 
  64   2.0000      -0.650616       -17.7042 
  65   2.0000      -0.647697       -17.6247 
  66   2.0000      -0.641439       -17.4544 
  67   2.0000      -0.634078       -17.2541 
  68   2.0000      -0.633045       -17.2260 
  69   2.0000      -0.629798       -17.1377 
  70   2.0000      -0.627393       -17.0722 
  71   2.0000      -0.623101       -16.9554 
  72   2.0000      -0.588940       -16.0259 
  73   2.0000      -0.586880       -15.9698 
  74   2.0000      -0.582834       -15.8597 
  75   2.0000      -0.581226       -15.8160 
  76   2.0000      -0.578877       -15.7520 
  77   2.0000      -0.577517       -15.7150 
  78   2.0000      -0.571244       -15.5443 
  79   2.0000      -0.568174       -15.4608 
  80   2.0000      -0.565001       -15.3745 
  81   2.0000      -0.563787       -15.3414 
  82   2.0000      -0.561483       -15.2787 
  83   2.0000      -0.550402       -14.9772 
  84   2.0000      -0.497812       -13.5462 
  85   2.0000      -0.491984       -13.3876 
  86   2.0000      -0.487345       -13.2613 
  87   2.0000      -0.486859       -13.2481 
  88   2.0000      -0.480427       -13.0731 
  89   2.0000      -0.478351       -13.0166 
  90   2.0000      -0.477995       -13.0069 
  91   2.0000      -0.477534       -12.9944 
  92   2.0000      -0.475364       -12.9353 
  93   2.0000      -0.471465       -12.8292 
  94   2.0000      -0.470631       -12.8065 
  95   2.0000      -0.469063       -12.7639 
  96   2.0000      -0.468150       -12.7390 
  97   2.0000      -0.466404       -12.6915 
  98   2.0000      -0.464152       -12.6302 
  99   2.0000      -0.463538       -12.6135 
 100   2.0000      -0.462928       -12.5969 
 101   2.0000      -0.462348       -12.5811 
 102   2.0000      -0.460442       -12.5293 
 103   2.0000      -0.458811       -12.4849 
 104   2.0000      -0.456306       -12.4167 
 105   2.0000      -0.453633       -12.3440 
 106   2.0000      -0.451318       -12.2810 
 107   2.0000      -0.450276       -12.2526 
 108   2.0000      -0.448407       -12.2018 
 109   2.0000      -0.446893       -12.1606 
 110   2.0000      -0.443213       -12.0604 
 111   2.0000      -0.441518       -12.0143 
 112   2.0000      -0.439442       -11.9578 
 113   2.0000      -0.438073       -11.9206 
 114   2.0000      -0.436756       -11.8847 
 115   2.0000      -0.435207       -11.8426 
 116   2.0000      -0.431025       -11.7288 
 117   2.0000      -0.430619       -11.7177 
 118   2.0000      -0.428437       -11.6584 
 119   2.0000      -0.427021       -11.6198 
 120   0.0000       0.107050         2.9130 
 121   0.0000       0.121438         3.3045 
 122   0.0000       0.127572         3.4714 
 123   0.0000       0.136751         3.7212 
 124   0.0000       0.138188         3.7603 
 125   0.0000       0.141727         3.8566 
 126   0.0000       0.151821         4.1313 
 127   0.0000       0.152611         4.1528 
 128   0.0000       0.157115         4.2753 
 129   0.0000       0.158119         4.3026 
 130   0.0000       0.159695         4.3455 
 131   0.0000       0.164840         4.4855 
 132   0.0000       0.168774         4.5926 
 133   0.0000       0.172107         4.6833 
 134   0.0000       0.177786         4.8378 
 135   0.0000       0.178526         4.8580 
 136   0.0000       0.180109         4.9010 
 137   0.0000       0.183679         4.9981 
 138   0.0000       0.185958         5.0602 
 139   0.0000       0.190475         5.1831 
 140   0.0000       0.193369         5.2618 
 141   0.0000       0.194315         5.2876 
 142   0.0000       0.195953         5.3322 
 143   0.0000       0.198192         5.3931 
 144   0.0000       0.200755         5.4628 
 145   0.0000       0.203434         5.5357 
 146   0.0000       0.206204         5.6111 
 147   0.0000       0.207735         5.6528 
 148   0.0000       0.212244         5.7754 
 149   0.0000       0.212768         5.7897 
 150   0.0000       0.218242         5.9387 
 151   0.0000       0.218956         5.9581 
 152   0.0000       0.220215         5.9924 
 153   0.0000       0.228743         6.2244 
 154   0.0000       0.230935         6.2840 
 155   0.0000       0.233910         6.3650 
 156   0.0000       0.241383         6.5684 
 157   0.0000       0.244023         6.6402 
 158   0.0000       0.247039         6.7223 
 159   0.0000       0.250546         6.8177 
 160   0.0000       0.252800         6.8790 
 161   0.0000       0.253879         6.9084 
 162   0.0000       0.257279         7.0009 
 163   0.0000       0.260453         7.0873 
 164   0.0000       0.261966         7.1285 
 165   0.0000       0.262553         7.1444 
 166   0.0000       0.265556         7.2261 
 167   0.0000       0.270621         7.3640 
 168   0.0000       0.271515         7.3883 
 169   0.0000       0.272697         7.4205 
 170   0.0000       0.276029         7.5111 
 171   0.0000       0.277294         7.5455 
 172   0.0000       0.278523         7.5790 
 173   0.0000       0.280659         7.6371 
 174   0.0000       0.282377         7.6839 
 175   0.0000       0.286557         7.7976 
 176   0.0000       0.288427         7.8485 
 177   0.0000       0.291747         7.9388 
 178   0.0000       0.295993         8.0544 
 179   0.0000       0.296664         8.0726 
 180   0.0000       0.299484         8.1494 
 181   0.0000       0.302132         8.2214 
 182   0.0000       0.302429         8.2295 
 183   0.0000       0.307085         8.3562 
 184   0.0000       0.311895         8.4871 
 185   0.0000       0.313532         8.5316 
 186   0.0000       0.315533         8.5861 
 187   0.0000       0.321643         8.7524 
 188   0.0000       0.322618         8.7789 
 189   0.0000       0.327131         8.9017 
 190   0.0000       0.330610         8.9964 
 191   0.0000       0.331320         9.0157 
 192   0.0000       0.332086         9.0365 
 193   0.0000       0.334732         9.1085 
 194   0.0000       0.337075         9.1723 
 195   0.0000       0.341332         9.2881 
 196   0.0000       0.342919         9.3313 
 197   0.0000       0.345357         9.3976 
 198   0.0000       0.347849         9.4655 
 199   0.0000       0.353510         9.6195 
 200   0.0000       0.358661         9.7597 
 201   0.0000       0.361349         9.8328 
 202   0.0000       0.362891         9.8748 
 203   0.0000       0.365535         9.9467 
 204   0.0000       0.366616         9.9761 
 205   0.0000       0.370470        10.0810 
 206   0.0000       0.374685        10.1957 
 207   0.0000       0.376654        10.2493 
 208   0.0000       0.379955        10.3391 
 209   0.0000       0.382115        10.3979 
 210   0.0000       0.385975        10.5029 
 211   0.0000       0.387060        10.5324 
 212   0.0000       0.394440        10.7332 
 213   0.0000       0.396520        10.7899 
 214   0.0000       0.397353        10.8125 
 215   0.0000       0.403483        10.9793 
 216   0.0000       0.406044        11.0490 
 217   0.0000       0.411823        11.2063 
 218   0.0000       0.413410        11.2495 
 219   0.0000       0.419391        11.4122 
 220   0.0000       0.421351        11.4656 
 221   0.0000       0.423972        11.5369 
 222   0.0000       0.425945        11.5906 
 223   0.0000       0.429676        11.6921 
 224   0.0000       0.431612        11.7448 
 225   0.0000       0.433452        11.7948 
 226   0.0000       0.436713        11.8836 
 227   0.0000       0.439275        11.9533 
 228   0.0000       0.448101        12.1935 
 229   0.0000       0.449758        12.2385 
 230   0.0000       0.453297        12.3348 
 231   0.0000       0.458492        12.4762 
 232   0.0000       0.461932        12.5698 
 233   0.0000       0.468091        12.7374 
 234   0.0000       0.468311        12.7434 
 235   0.0000       0.471930        12.8419 
 236   0.0000       0.478559        13.0223 
 237   0.0000       0.481230        13.0949 
 238   0.0000       0.486055        13.2262 
 239   0.0000       0.488477        13.2921 
 240   0.0000       0.490323        13.3424 
 241   0.0000       0.494604        13.4588 
 242   0.0000       0.499127        13.5819 
 243   0.0000       0.505636        13.7591 
 244   0.0000       0.508472        13.8362 
 245   0.0000       0.511293        13.9130 
 246   0.0000       0.514413        13.9979 
 247   0.0000       0.518177        14.1003 
 248   0.0000       0.520689        14.1687 
 249   0.0000       0.524383        14.2692 
 250   0.0000       0.529046        14.3961 
 251   0.0000       0.530115        14.4252 
 252   0.0000       0.533399        14.5145 
 253   0.0000       0.535735        14.5781 
 254   0.0000       0.539578        14.6827 
 255   0.0000       0.541667        14.7395 
 256   0.0000       0.543754        14.7963 
 257   0.0000       0.546910        14.8822 
 258   0.0000       0.548691        14.9306 
 259   0.0000       0.551527        15.0078 
 260   0.0000       0.552284        15.0284 
 261   0.0000       0.556451        15.1418 
 262   0.0000       0.559213        15.2170 
 263   0.0000       0.560761        15.2591 
 264   0.0000       0.561616        15.2823 
 265   0.0000       0.567014        15.4292 
 266   0.0000       0.567735        15.4489 
 267   0.0000       0.571385        15.5482 
 268   0.0000       0.573998        15.6193 
 269   0.0000       0.575293        15.6545 
 270   0.0000       0.578343        15.7375 
 271   0.0000       0.581455        15.8222 
 272   0.0000       0.583571        15.8798 
 273   0.0000       0.585322        15.9274 
 274   0.0000       0.585586        15.9346 
 275   0.0000       0.590568        16.0702 
 276   0.0000       0.590983        16.0815 
 277   0.0000       0.592501        16.1228 
 278   0.0000       0.593499        16.1499 
 279   0.0000       0.595072        16.1927 
 280   0.0000       0.599450        16.3119 
 281   0.0000       0.600724        16.3465 
 282   0.0000       0.601770        16.3750 
 283   0.0000       0.604555        16.4508 
 284   0.0000       0.606418        16.5015 
 285   0.0000       0.608957        16.5706 
 286   0.0000       0.611099        16.6288 
 287   0.0000       0.611466        16.6388 
 288   0.0000       0.613752        16.7010 
 289   0.0000       0.616231        16.7685 
 290   0.0000       0.617000        16.7894 
 291   0.0000       0.620786        16.8924 
 292   0.0000       0.623132        16.9563 
 293   0.0000       0.625861        17.0306 
 294   0.0000       0.626796        17.0560 
 295   0.0000       0.628537        17.1034 
 296   0.0000       0.629835        17.1387 
 297   0.0000       0.633262        17.2319 
 298   0.0000       0.633691        17.2436 
 299   0.0000       0.636834        17.3291 
 300   0.0000       0.638723        17.3805 
 301   0.0000       0.643340        17.5062 
 302   0.0000       0.645605        17.5678 
 303   0.0000       0.649704        17.6793 
 304   0.0000       0.653735        17.7890 
 305   0.0000       0.655985        17.8503 
 306   0.0000       0.657390        17.8885 
 307   0.0000       0.662401        18.0248 
 308   0.0000       0.665366        18.1055 
 309   0.0000       0.667290        18.1579 
 310   0.0000       0.667683        18.1686 
 311   0.0000       0.672949        18.3119 
 312   0.0000       0.675066        18.3695 
 313   0.0000       0.676276        18.4024 
 314   0.0000       0.677116        18.4253 
 315   0.0000       0.681589        18.5470 
 316   0.0000       0.684259        18.6196 
 317   0.0000       0.686327        18.6759 
 318   0.0000       0.689561        18.7639 
 319   0.0000       0.690374        18.7860 
 320   0.0000       0.692608        18.8468 
 321   0.0000       0.696178        18.9440 
 322   0.0000       0.697633        18.9836 
 323   0.0000       0.699279        19.0283 
 324   0.0000       0.700127        19.0514 
 325   0.0000       0.702501        19.1160 
 326   0.0000       0.709609        19.3094 
 327   0.0000       0.713153        19.4059 
 328   0.0000       0.715309        19.4645 
 329   0.0000       0.717898        19.5350 
 330   0.0000       0.718451        19.5500 
 331   0.0000       0.721459        19.6319 
 332   0.0000       0.722949        19.6724 
 333   0.0000       0.723948        19.6996 
 334   0.0000       0.727606        19.7992 
 335   0.0000       0.729994        19.8641 
 336   0.0000       0.732198        19.9241 
 337   0.0000       0.734757        19.9938 
 338   0.0000       0.736810        20.0496 
 339   0.0000       0.741880        20.1876 
 340   0.0000       0.743588        20.2341 
 341   0.0000       0.745265        20.2797 
 342   0.0000       0.749759        20.4020 
 343   0.0000       0.751777        20.4569 
 344   0.0000       0.755357        20.5543 
 345   0.0000       0.757316        20.6076 
 346   0.0000       0.762117        20.7383 
 347   0.0000       0.763697        20.7812 
 348   0.0000       0.766229        20.8502 
 349   0.0000       0.771080        20.9822 
 350   0.0000       0.780715        21.2443 
 351   0.0000       0.784662        21.3517 
 352   0.0000       0.786313        21.3967 
 353   0.0000       0.791462        21.5368 
 354   0.0000       0.797463        21.7001 
 355   0.0000       0.799824        21.7643 
 356   0.0000       0.806211        21.9381 
 357   0.0000       0.812385        22.1061 
 358   0.0000       0.817793        22.2533 
 359   0.0000       0.822756        22.3883 
 360   0.0000       0.824127        22.4256 
 361   0.0000       0.828127        22.5345 
 362   0.0000       0.839444        22.8424 
 363   0.0000       0.841844        22.9077 
 364   0.0000       0.844783        22.9877 
 365   0.0000       0.848919        23.1003 
 366   0.0000       0.852964        23.2103 
 367   0.0000       0.860514        23.4158 
 368   0.0000       0.863212        23.4892 
 369   0.0000       0.864737        23.5307 
 370   0.0000       0.866637        23.5824 
 371   0.0000       0.870650        23.6916 
 372   0.0000       0.872787        23.7497 
 373   0.0000       0.879747        23.9391 
 374   0.0000       0.881173        23.9779 
 375   0.0000       0.887215        24.1423 
 376   0.0000       0.891798        24.2671 
 377   0.0000       0.893011        24.3001 
 378   0.0000       0.898603        24.4522 
 379   0.0000       0.900723        24.5099 
 380   0.0000       0.906731        24.6734 
 381   0.0000       0.917270        24.9602 
 382   0.0000       0.920384        25.0449 
 383   0.0000       0.926873        25.2215 
 384   0.0000       0.932598        25.3773 
 385   0.0000       0.944137        25.6913 
 386   0.0000       0.945512        25.7287 
 387   0.0000       0.950358        25.8606 
 388   0.0000       0.957909        26.0660 
 389   0.0000       0.964261        26.2389 
 390   0.0000       0.964809        26.2538 
 391   0.0000       0.973379        26.4870 
 392   0.0000       0.980113        26.6702 
 393   0.0000       0.997781        27.1510 
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 847   0.0000       3.105774        84.5124 
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 849   0.0000       3.113936        84.7345 
 850   0.0000       3.122235        84.9603 
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 864   0.0000       3.194493        86.9266 
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 867   0.0000       3.210496        87.3620 
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 945   0.0000       3.528066        96.0036 
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 967   0.0000       3.617072        98.4255 
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 998   0.0000       3.734925       101.6325 
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 1007   0.0000       3.776083       102.7525 
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 1047   0.0000       3.946000       107.3761 
 1048   0.0000       3.955409       107.6322 
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 1052   0.0000       3.992440       108.6398 
 1053   0.0000       3.999980       108.8450 
 1054   0.0000       4.001333       108.8818 
 1055   0.0000       4.004502       108.9680 
 1056   0.0000       4.010931       109.1430 
 1057   0.0000       4.014762       109.2472 
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 1059   0.0000       4.026562       109.5683 
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 1064   0.0000       4.058746       110.4441 
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 1066   0.0000       4.070532       110.7648 
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 1068   0.0000       4.085286       111.1663 
 1069   0.0000       4.087811       111.2350 
 1070   0.0000       4.093311       111.3847 
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 1075   0.0000       4.148220       112.8788 
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 1077   0.0000       4.152760       113.0023 
 1078   0.0000       4.159440       113.1841 
 1079   0.0000       4.165494       113.3488 
 1080   0.0000       4.169926       113.4695 
 1081   0.0000       4.171300       113.5068 
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 1083   0.0000       4.178693       113.7080 
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 1086   0.0000       4.198065       114.2351 
 1087   0.0000       4.201154       114.3192 
 1088   0.0000       4.203216       114.3753 
 1089   0.0000       4.205314       114.4324 
 1090   0.0000       4.209653       114.5505 
 1091   0.0000       4.212401       114.6252 
 1092   0.0000       4.214937       114.6943 
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 1098   0.0000       4.242926       115.4559 
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 1105   0.0000       4.274748       116.3218 
 1106   0.0000       4.278986       116.4371 
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 1118   0.0000       4.339861       118.0936 
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 1123   0.0000       4.364490       118.7638 
 1124   0.0000       4.365421       118.7891 
 1125   0.0000       4.370871       118.9374 
 1126   0.0000       4.377942       119.1299 
 1127   0.0000       4.383615       119.2842 
 1128   0.0000       4.387070       119.3783 
 1129   0.0000       4.390156       119.4622 
 1130   0.0000       4.392494       119.5258 
 1131   0.0000       4.398346       119.6851 
 1132   0.0000       4.400992       119.7571 
 1133   0.0000       4.411037       120.0304 
 1134   0.0000       4.421829       120.3241 
 1135   0.0000       4.437036       120.7379 
 1136   0.0000       4.438817       120.7863 
 1137   0.0000       4.444806       120.9493 
 1138   0.0000       4.446236       120.9882 
 1139   0.0000       4.450387       121.1012 
 1140   0.0000       4.454758       121.2201 
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 1145   0.0000       4.499510       122.4379 
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 1148   0.0000       4.514611       122.8488 
 1149   0.0000       4.518648       122.9587 
 1150   0.0000       4.530116       123.2707 
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 1157   0.0000       4.562135       124.1420 
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 1160   0.0000       4.582622       124.6995 
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 1167   0.0000       4.628213       125.9401 
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 1179   0.0000       4.722665       128.5102 
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 1187   0.0000       4.782122       130.1281 
 1188   0.0000       4.791687       130.3884 
 1189   0.0000       4.799842       130.6103 
 1190   0.0000       4.806637       130.7952 
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 1194   0.0000       4.826491       131.3355 
 1195   0.0000       4.833104       131.5154 
 1196   0.0000       4.834125       131.5432 
 1197   0.0000       4.840963       131.7293 
 1198   0.0000       4.851102       132.0052 
 1199   0.0000       4.865840       132.4062 
 1200   0.0000       4.871003       132.5467 
 1201   0.0000       4.872743       132.5941 
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 1203   0.0000       4.895033       133.2006 
 1204   0.0000       4.911790       133.6566 
 1205   0.0000       4.916307       133.7795 
 1206   0.0000       4.962423       135.0344 
 1207   0.0000       5.014836       136.4606 
 1208   0.0000       5.040879       137.1693 
 1209   0.0000       5.044805       137.2761 
 1210   0.0000       5.053845       137.5221 
 1211   0.0000       5.055344       137.5629 
 1212   0.0000       5.065924       137.8508 
 1213   0.0000       5.084840       138.3655 
 1214   0.0000       5.089334       138.4878 
 1215   0.0000       5.107178       138.9734 
 1216   0.0000       5.108128       138.9992 
 1217   0.0000       5.141997       139.9209 
 1218   0.0000       5.152130       140.1966 
 1219   0.0000       5.164460       140.5321 
 1220   0.0000       5.174199       140.7971 
 1221   0.0000       5.180653       140.9727 
 1222   0.0000       5.181671       141.0004 
 1223   0.0000       5.193689       141.3275 
 1224   0.0000       5.201530       141.5408 
 1225   0.0000       5.209386       141.7546 
 1226   0.0000       5.210728       141.7911 
 1227   0.0000       5.218064       141.9907 
 1228   0.0000       5.218985       142.0158 
 1229   0.0000       5.226065       142.2085 
 1230   0.0000       5.239107       142.5634 
 1231   0.0000       5.242137       142.6458 
 1232   0.0000       5.248007       142.8055 
 1233   0.0000       5.251752       142.9074 
 1234   0.0000       5.259005       143.1048 
 1235   0.0000       5.262800       143.2081 
 1236   0.0000       5.271543       143.4460 
 1237   0.0000       5.278980       143.6483 
 1238   0.0000       5.282552       143.7456 
 1239   0.0000       5.287073       143.8686 
 1240   0.0000       5.290638       143.9656 
 1241   0.0000       5.322680       144.8375 
 1242   0.0000       5.337361       145.2370 
 1243   0.0000       5.348341       145.5357 
 1244   0.0000       5.355337       145.7261 
 1245   0.0000       5.365127       145.9925 
 1246   0.0000       5.371277       146.1599 
 1247   0.0000       5.380367       146.4072 
 1248   0.0000       5.385600       146.5496 
 1249   0.0000       5.386934       146.5859 
 1250   0.0000       5.390241       146.6759 
 1251   0.0000       5.408113       147.1622 
 1252   0.0000       5.412592       147.2841 
 1253   0.0000       5.425987       147.6486 
 1254   0.0000       5.428298       147.7115 
 1255   0.0000       5.432772       147.8332 
 1256   0.0000       5.436087       147.9235 
 1257   0.0000       5.437794       147.9699 
 1258   0.0000       5.472347       148.9101 
 1259   0.0000       5.524883       150.3397 
 1260   0.0000      23.278768       633.4475 
 1261   0.0000      23.311634       634.3418 
 1262   0.0000      23.331089       634.8712 
 1263   0.0000      23.357770       635.5972 
 1264   0.0000      23.378684       636.1663 
 1265   0.0000      23.404936       636.8807 
 1266   0.0000      23.573199       641.4594 
 1267   0.0000      23.578537       641.6046 
 1268   0.0000      23.583239       641.7326 
 1269   0.0000      23.595353       642.0622 
 1270   0.0000      23.611134       642.4916 
 1271   0.0000      23.614990       642.5965 
 1272   0.0000      23.620288       642.7407 
 1273   0.0000      23.628145       642.9545 
 1274   0.0000      23.631885       643.0563 
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 1276   0.0000      23.656107       643.7154 
 1277   0.0000      23.668223       644.0451 
 1278   0.0000      23.673513       644.1890 
 1279   0.0000      23.683701       644.4663 
 1280   0.0000      23.686707       644.5481 
 1281   0.0000      23.690601       644.6540 
 1282   0.0000      23.695544       644.7885 
 1283   0.0000      23.702200       644.9697 
 1284   0.0000      23.709909       645.1794 
 1285   0.0000      23.721817       645.5035 
 1286   0.0000      23.724945       645.5886 
 1287   0.0000      23.740998       646.0254 
 1288   0.0000      23.761365       646.5796 
 1289   0.0000      23.778556       647.0474 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.145561
   1 C :   -0.128280
   2 C :   -0.179491
   3 C :   -0.181724
   4 C :   -0.123512
   5 H :    0.081743
   6 H :    0.060244
   7 H :    0.058372
   8 H :    0.087663
   9 H :    0.085010
  10 H :    0.069529
  11 H :    0.079469
  12 H :    0.070998
  13 H :    0.093032
  14 H :    0.067143
  15 C :   -0.170248
  16 C :   -0.210995
  17 C :   -0.135677
  18 C :   -0.148003
  19 C :   -0.179616
  20 H :    0.077788
  21 H :    0.084991
  22 H :    0.082935
  23 H :    0.086962
  24 H :    0.079142
  25 H :    0.090317
  26 H :    0.088698
  27 H :    0.078466
  28 H :    0.102590
  29 H :    0.075445
  30 C :   -0.172331
  31 C :   -0.168767
  32 C :   -0.156588
  33 C :   -0.161870
  34 C :   -0.100905
  35 H :    0.084003
  36 H :    0.084683
  37 H :    0.091332
  38 H :    0.074008
  39 H :    0.048606
  40 H :    0.091144
  41 H :    0.081986
  42 H :    0.074525
  43 H :    0.048197
  44 H :    0.081237
  45 C :   -0.155609
  46 C :   -0.253595
  47 C :   -0.116327
  48 C :   -0.172043
  49 C :   -0.149481
  50 H :    0.087294
  51 H :    0.070604
  52 H :    0.102017
  53 H :    0.077040
  54 H :    0.081549
  55 H :    0.090853
  56 H :    0.077644
  57 H :    0.090164
  58 H :    0.093919
  59 H :    0.077856
  60 C :   -0.203552
  61 C :   -0.208096
  62 C :   -0.101226
  63 C :   -0.192202
  64 C :   -0.134705
  65 H :    0.083118
  66 H :    0.094019
  67 H :    0.087523
  68 H :    0.081264
  69 H :    0.091439
  70 H :    0.064822
  71 H :    0.090724
  72 H :    0.083244
  73 H :    0.081422
  74 H :    0.090451
  75 C :   -0.158021
  76 C :   -0.185407
  77 C :   -0.160688
  78 C :   -0.197164
  79 C :   -0.080334
  80 H :    0.075738
  81 H :    0.094067
  82 H :    0.093028
  83 H :    0.075753
  84 H :    0.080719
  85 H :    0.079568
  86 H :    0.094406
  87 H :    0.073545
  88 H :    0.099895
  89 H :    0.008078
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.237536
   1 C :   -0.241713
   2 C :   -0.242415
   3 C :   -0.232347
   4 C :   -0.216607
   5 H :    0.120393
   6 H :    0.113566
   7 H :    0.129188
   8 H :    0.121562
   9 H :    0.114153
  10 H :    0.120353
  11 H :    0.115290
  12 H :    0.113399
  13 H :    0.114893
  14 H :    0.116202
  15 C :   -0.247074
  16 C :   -0.235406
  17 C :   -0.245602
  18 C :   -0.230772
  19 C :   -0.242564
  20 H :    0.118135
  21 H :    0.117739
  22 H :    0.124012
  23 H :    0.108664
  24 H :    0.129676
  25 H :    0.110840
  26 H :    0.125670
  27 H :    0.115817
  28 H :    0.121761
  29 H :    0.119984
  30 C :   -0.229597
  31 C :   -0.229963
  32 C :   -0.239443
  33 C :   -0.249187
  34 C :   -0.248703
  35 H :    0.122378
  36 H :    0.112810
  37 H :    0.108206
  38 H :    0.122357
  39 H :    0.117936
  40 H :    0.125371
  41 H :    0.107400
  42 H :    0.125078
  43 H :    0.135721
  44 H :    0.123199
  45 C :   -0.231737
  46 C :   -0.241990
  47 C :   -0.230144
  48 C :   -0.257142
  49 C :   -0.239466
  50 H :    0.118979
  51 H :    0.114868
  52 H :    0.104246
  53 H :    0.120072
  54 H :    0.120422
  55 H :    0.121408
  56 H :    0.130449
  57 H :    0.124458
  58 H :    0.115772
  59 H :    0.127445
  60 C :   -0.229696
  61 C :   -0.224893
  62 C :   -0.228101
  63 C :   -0.239676
  64 C :   -0.227346
  65 H :    0.119894
  66 H :    0.107664
  67 H :    0.117912
  68 H :    0.108554
  69 H :    0.110815
  70 H :    0.113367
  71 H :    0.114087
  72 H :    0.122471
  73 H :    0.110742
  74 H :    0.120117
  75 C :   -0.250078
  76 C :   -0.242242
  77 C :   -0.230026
  78 C :   -0.240517
  79 C :   -0.222794
  80 H :    0.119081
  81 H :    0.122125
  82 H :    0.119186
  83 H :    0.128218
  84 H :    0.114706
  85 H :    0.113631
  86 H :    0.116443
  87 H :    0.112925
  88 H :    0.123194
  89 H :    0.119768

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.786720  s :     2.786720
      pz      :     1.017565  p :     3.022869
      px      :     0.998539
      py      :     1.006765
      dz2     :     0.043948  d :     0.389130
      dxz     :     0.081344
      dyz     :     0.092239
      dx2y2   :     0.088196
      dxy     :     0.083403
      f0      :     0.002615  f :     0.038816
      f+1     :     0.006922
      f-1     :     0.005292
      f+2     :     0.004959
      f-2     :     0.004218
      f+3     :     0.005886
      f-3     :     0.008924
  1 C s       :     2.784674  s :     2.784674
      pz      :     1.008836  p :     3.026659
      px      :     1.005608
      py      :     1.012214
      dz2     :     0.060150  d :     0.390034
      dxz     :     0.082850
      dyz     :     0.067414
      dx2y2   :     0.087379
      dxy     :     0.092242
      f0      :     0.003865  f :     0.040346
      f+1     :     0.003489
      f-1     :     0.005799
      f+2     :     0.004762
      f-2     :     0.006713
      f+3     :     0.007066
      f-3     :     0.008652
  2 C s       :     2.772621  s :     2.772621
      pz      :     1.018569  p :     3.038020
      px      :     1.007071
      py      :     1.012379
      dz2     :     0.066336  d :     0.391347
      dxz     :     0.063945
      dyz     :     0.076650
      dx2y2   :     0.095394
      dxy     :     0.089023
      f0      :     0.004635  f :     0.040426
      f+1     :     0.005354
      f-1     :     0.002922
      f+2     :     0.005946
      f-2     :     0.006037
      f+3     :     0.008675
      f-3     :     0.006857
  3 C s       :     2.775949  s :     2.775949
      pz      :     1.026787  p :     3.035765
      px      :     1.011025
      py      :     0.997953
      dz2     :     0.042437  d :     0.381799
      dxz     :     0.082596
      dyz     :     0.083160
      dx2y2   :     0.093242
      dxy     :     0.080364
      f0      :     0.002715  f :     0.038833
      f+1     :     0.004709
      f-1     :     0.007290
      f+2     :     0.005259
      f-2     :     0.003555
      f+3     :     0.009032
      f-3     :     0.006273
  4 C s       :     2.779951  s :     2.779951
      pz      :     1.029068  p :     3.039698
      px      :     1.006535
      py      :     1.004095
      dz2     :     0.080588  d :     0.359852
      dxz     :     0.051822
      dyz     :     0.055415
      dx2y2   :     0.081684
      dxy     :     0.090344
      f0      :     0.005704  f :     0.037105
      f+1     :     0.002364
      f-1     :     0.002264
      f+2     :     0.006639
      f-2     :     0.006585
      f+3     :     0.006844
      f-3     :     0.006706
  5 H s       :     0.823690  s :     0.823690
      pz      :     0.022400  p :     0.055917
      px      :     0.011644
      py      :     0.021873
  6 H s       :     0.826355  s :     0.826355
      pz      :     0.026874  p :     0.060079
      px      :     0.019051
      py      :     0.014155
  7 H s       :     0.815915  s :     0.815915
      pz      :     0.020719  p :     0.054897
      px      :     0.020821
      py      :     0.013357
  8 H s       :     0.822142  s :     0.822142
      pz      :     0.029981  p :     0.056296
      px      :     0.014097
      py      :     0.012218
  9 H s       :     0.820856  s :     0.820856
      pz      :     0.022187  p :     0.064992
      px      :     0.015232
      py      :     0.027573
 10 H s       :     0.820207  s :     0.820207
      pz      :     0.031843  p :     0.059439
      px      :     0.013357
      py      :     0.014239
 11 H s       :     0.820241  s :     0.820241
      pz      :     0.026911  p :     0.064469
      px      :     0.015737
      py      :     0.021821
 12 H s       :     0.825007  s :     0.825007
      pz      :     0.023072  p :     0.061594
      px      :     0.025600
      py      :     0.012922
 13 H s       :     0.820005  s :     0.820005
      pz      :     0.036398  p :     0.065101
      px      :     0.014557
      py      :     0.014146
 14 H s       :     0.819365  s :     0.819365
      pz      :     0.019930  p :     0.064433
      px      :     0.021263
      py      :     0.023240
 15 C s       :     2.781784  s :     2.781784
      pz      :     1.009713  p :     3.030607
      px      :     1.017964
      py      :     1.002930
      dz2     :     0.070601  d :     0.395411
      dxz     :     0.104240
      dyz     :     0.089402
      dx2y2   :     0.058302
      dxy     :     0.072866
      f0      :     0.009095  f :     0.039272
      f+1     :     0.003963
      f-1     :     0.005945
      f+2     :     0.005288
      f-2     :     0.005555
      f+3     :     0.003445
      f-3     :     0.005980
 16 C s       :     2.796203  s :     2.796203
      pz      :     1.004239  p :     3.031474
      px      :     1.021282
      py      :     1.005953
      dz2     :     0.086486  d :     0.372134
      dxz     :     0.049102
      dyz     :     0.106509
      dx2y2   :     0.082491
      dxy     :     0.047546
      f0      :     0.006092  f :     0.035595
      f+1     :     0.007396
      f-1     :     0.005582
      f+2     :     0.003780
      f-2     :     0.003742
      f+3     :     0.003952
      f-3     :     0.005049
 17 C s       :     2.778749  s :     2.778749
      pz      :     0.997456  p :     3.029941
      px      :     1.013421
      py      :     1.019063
      dz2     :     0.094799  d :     0.396223
      dxz     :     0.081580
      dyz     :     0.076481
      dx2y2   :     0.077579
      dxy     :     0.065784
      f0      :     0.005703  f :     0.040689
      f+1     :     0.004418
      f-1     :     0.009566
      f+2     :     0.007788
      f-2     :     0.004511
      f+3     :     0.005557
      f-3     :     0.003145
 18 C s       :     2.778437  s :     2.778437
      pz      :     0.994639  p :     3.023234
      px      :     1.025668
      py      :     1.002927
      dz2     :     0.066366  d :     0.389340
      dxz     :     0.073988
      dyz     :     0.095933
      dx2y2   :     0.077279
      dxy     :     0.075775
      f0      :     0.004728  f :     0.039760
      f+1     :     0.004603
      f-1     :     0.008153
      f+2     :     0.004190
      f-2     :     0.006078
      f+3     :     0.003447
      f-3     :     0.008562
 19 C s       :     2.772727  s :     2.772727
      pz      :     1.008693  p :     3.042641
      px      :     1.040515
      py      :     0.993433
      dz2     :     0.104768  d :     0.388094
      dxz     :     0.056720
      dyz     :     0.094629
      dx2y2   :     0.086311
      dxy     :     0.045666
      f0      :     0.006574  f :     0.039102
      f+1     :     0.007035
      f-1     :     0.007233
      f+2     :     0.005380
      f-2     :     0.005976
      f+3     :     0.004322
      f-3     :     0.002583
 20 H s       :     0.827409  s :     0.827409
      pz      :     0.019982  p :     0.054456
      px      :     0.022051
      py      :     0.012423
 21 H s       :     0.821596  s :     0.821596
      pz      :     0.017257  p :     0.060665
      px      :     0.021707
      py      :     0.021701
 22 H s       :     0.820476  s :     0.820476
      pz      :     0.011300  p :     0.055512
      px      :     0.030907
      py      :     0.013304
 23 H s       :     0.831086  s :     0.831086
      pz      :     0.023873  p :     0.060250
      px      :     0.013470
      py      :     0.022907
 24 H s       :     0.818595  s :     0.818595
      pz      :     0.014136  p :     0.051729
      px      :     0.027293
      py      :     0.010300
 25 H s       :     0.825803  s :     0.825803
      pz      :     0.013764  p :     0.063357
      px      :     0.019263
      py      :     0.030329
 26 H s       :     0.821560  s :     0.821560
      pz      :     0.023300  p :     0.052770
      px      :     0.017058
      py      :     0.012412
 27 H s       :     0.819542  s :     0.819542
      pz      :     0.015933  p :     0.064641
      px      :     0.031232
      py      :     0.017475
 28 H s       :     0.819867  s :     0.819867
      pz      :     0.010989  p :     0.058372
      px      :     0.015869
      py      :     0.031514
 29 H s       :     0.814510  s :     0.814510
      pz      :     0.014993  p :     0.065506
      px      :     0.034797
      py      :     0.015716
 30 C s       :     2.767149  s :     2.767149
      pz      :     1.019354  p :     3.029060
      px      :     1.004660
      py      :     1.005046
      dz2     :     0.066178  d :     0.392075
      dxz     :     0.083754
      dyz     :     0.058033
      dx2y2   :     0.093847
      dxy     :     0.090264
      f0      :     0.004760  f :     0.041313
      f+1     :     0.003112
      f-1     :     0.003841
      f+2     :     0.005339
      f-2     :     0.006413
      f+3     :     0.007904
      f-3     :     0.009944
 31 C s       :     2.764214  s :     2.764214
      pz      :     1.033859  p :     3.030546
      px      :     0.998404
      py      :     0.998283
      dz2     :     0.047863  d :     0.394519
      dxz     :     0.068047
      dyz     :     0.086224
      dx2y2   :     0.104408
      dxy     :     0.087976
      f0      :     0.003191  f :     0.040684
      f+1     :     0.004443
      f-1     :     0.005182
      f+2     :     0.006491
      f-2     :     0.004324
      f+3     :     0.006685
      f-3     :     0.010368
 32 C s       :     2.774177  s :     2.774177
      pz      :     1.017088  p :     3.018822
      px      :     0.997768
      py      :     1.003967
      dz2     :     0.042777  d :     0.404880
      dxz     :     0.084530
      dyz     :     0.077125
      dx2y2   :     0.095250
      dxy     :     0.105198
      f0      :     0.004282  f :     0.041564
      f+1     :     0.004082
      f-1     :     0.003837
      f+2     :     0.004978
      f-2     :     0.005876
      f+3     :     0.009945
      f-3     :     0.008564
 33 C s       :     2.758172  s :     2.758172
      pz      :     1.014183  p :     3.028101
      px      :     1.004312
      py      :     1.009606
      dz2     :     0.045670  d :     0.418323
      dxz     :     0.104729
      dyz     :     0.071528
      dx2y2   :     0.095965
      dxy     :     0.100431
      f0      :     0.004897  f :     0.044591
      f+1     :     0.004581
      f-1     :     0.003773
      f+2     :     0.005315
      f-2     :     0.005973
      f+3     :     0.012215
      f-3     :     0.007837
 34 C s       :     2.765700  s :     2.765700
      pz      :     1.002586  p :     3.014512
      px      :     1.012657
      py      :     0.999269
      dz2     :     0.057295  d :     0.424700
      dxz     :     0.062691
      dyz     :     0.089236
      dx2y2   :     0.115693
      dxy     :     0.099786
      f0      :     0.005871  f :     0.043791
      f+1     :     0.003529
      f-1     :     0.004670
      f+2     :     0.005720
      f-2     :     0.004734
      f+3     :     0.010776
      f-3     :     0.008491
 35 H s       :     0.821115  s :     0.821115
      pz      :     0.030657  p :     0.056507
      px      :     0.013559
      py      :     0.012290
 36 H s       :     0.820811  s :     0.820811
      pz      :     0.023287  p :     0.066378
      px      :     0.027530
      py      :     0.015561
 37 H s       :     0.823831  s :     0.823831
      pz      :     0.031255  p :     0.067963
      px      :     0.017334
      py      :     0.019374
 38 H s       :     0.816462  s :     0.816462
      pz      :     0.024148  p :     0.061180
      px      :     0.014201
      py      :     0.022832
 39 H s       :     0.822946  s :     0.822946
      pz      :     0.028622  p :     0.059117
      px      :     0.015928
      py      :     0.014567
 40 H s       :     0.821327  s :     0.821327
      pz      :     0.022153  p :     0.053302
      px      :     0.015775
      py      :     0.015374
 41 H s       :     0.825482  s :     0.825482
      pz      :     0.027186  p :     0.067118
      px      :     0.021325
      py      :     0.018607
 42 H s       :     0.821073  s :     0.821073
      pz      :     0.026916  p :     0.053849
      px      :     0.015141
      py      :     0.011791
 43 H s       :     0.808626  s :     0.808626
      pz      :     0.028986  p :     0.055653
      px      :     0.012182
      py      :     0.014484
 44 H s       :     0.819752  s :     0.819752
      pz      :     0.022807  p :     0.057049
      px      :     0.011944
      py      :     0.022298
 45 C s       :     2.779724  s :     2.779724
      pz      :     1.007556  p :     3.032772
      px      :     1.027666
      py      :     0.997551
      dz2     :     0.094738  d :     0.380714
      dxz     :     0.064583
      dyz     :     0.095943
      dx2y2   :     0.046891
      dxy     :     0.078559
      f0      :     0.005936  f :     0.038527
      f+1     :     0.006160
      f-1     :     0.009149
      f+2     :     0.004462
      f-2     :     0.005070
      f+3     :     0.003095
      f-3     :     0.004656
 46 C s       :     2.785442  s :     2.785442
      pz      :     1.003958  p :     3.038261
      px      :     1.033109
      py      :     1.001194
      dz2     :     0.080620  d :     0.380971
      dxz     :     0.087659
      dyz     :     0.091125
      dx2y2   :     0.054078
      dxy     :     0.067489
      f0      :     0.007322  f :     0.037316
      f+1     :     0.004377
      f-1     :     0.008097
      f+2     :     0.005222
      f-2     :     0.004588
      f+3     :     0.003639
      f-3     :     0.004071
 47 C s       :     2.791375  s :     2.791375
      pz      :     1.008648  p :     3.023266
      px      :     1.021253
      py      :     0.993364
      dz2     :     0.081460  d :     0.377415
      dxz     :     0.066878
      dyz     :     0.082889
      dx2y2   :     0.094253
      dxy     :     0.051935
      f0      :     0.006845  f :     0.038089
      f+1     :     0.005041
      f-1     :     0.006376
      f+2     :     0.005323
      f-2     :     0.004314
      f+3     :     0.007094
      f-3     :     0.003096
 48 C s       :     2.767876  s :     2.767876
      pz      :     1.012979  p :     3.028423
      px      :     1.010811
      py      :     1.004634
      dz2     :     0.126929  d :     0.417695
      dxz     :     0.059523
      dyz     :     0.095351
      dx2y2   :     0.038886
      dxy     :     0.097006
      f0      :     0.006852  f :     0.043148
      f+1     :     0.008563
      f-1     :     0.007745
      f+2     :     0.007899
      f-2     :     0.005408
      f+3     :     0.001526
      f-3     :     0.005156
 49 C s       :     2.772238  s :     2.772238
      pz      :     1.008541  p :     3.028954
      px      :     1.021243
      py      :     0.999170
      dz2     :     0.059861  d :     0.396881
      dxz     :     0.108322
      dyz     :     0.091338
      dx2y2   :     0.082266
      dxy     :     0.055094
      f0      :     0.008223  f :     0.041392
      f+1     :     0.001905
      f-1     :     0.009477
      f+2     :     0.006269
      f-2     :     0.005282
      f+3     :     0.006884
      f-3     :     0.003352
 50 H s       :     0.819288  s :     0.819288
      pz      :     0.014441  p :     0.061733
      px      :     0.031223
      py      :     0.016069
 51 H s       :     0.825420  s :     0.825420
      pz      :     0.014784  p :     0.059712
      px      :     0.024424
      py      :     0.020504
 52 H s       :     0.826852  s :     0.826852
      pz      :     0.018547  p :     0.068903
      px      :     0.026328
      py      :     0.024027
 53 H s       :     0.828266  s :     0.828266
      pz      :     0.015384  p :     0.051662
      px      :     0.024458
      py      :     0.011820
 54 H s       :     0.820793  s :     0.820793
      pz      :     0.011952  p :     0.058785
      px      :     0.033909
      py      :     0.012923
 55 H s       :     0.819600  s :     0.819600
      pz      :     0.025165  p :     0.058992
      px      :     0.020154
      py      :     0.013673
 56 H s       :     0.811712  s :     0.811712
      pz      :     0.012912  p :     0.057839
      px      :     0.023858
      py      :     0.021069
 57 H s       :     0.816969  s :     0.816969
      pz      :     0.011948  p :     0.058573
      px      :     0.029841
      py      :     0.016785
 58 H s       :     0.820200  s :     0.820200
      pz      :     0.021884  p :     0.064028
      px      :     0.027644
      py      :     0.014500
 59 H s       :     0.817713  s :     0.817713
      pz      :     0.016812  p :     0.054841
      px      :     0.025702
      py      :     0.012327
 60 C s       :     2.782520  s :     2.782520
      pz      :     1.022180  p :     3.043242
      px      :     1.014958
      py      :     1.006104
      dz2     :     0.066465  d :     0.368113
      dxz     :     0.059999
      dyz     :     0.076912
      dx2y2   :     0.076195
      dxy     :     0.088542
      f0      :     0.003798  f :     0.035821
      f+1     :     0.004807
      f-1     :     0.004135
      f+2     :     0.004584
      f-2     :     0.006109
      f+3     :     0.006128
      f-3     :     0.006262
 61 C s       :     2.784286  s :     2.784286
      pz      :     1.021239  p :     3.031727
      px      :     1.011466
      py      :     0.999022
      dz2     :     0.046923  d :     0.372197
      dxz     :     0.077472
      dyz     :     0.089986
      dx2y2   :     0.096001
      dxy     :     0.061815
      f0      :     0.003707  f :     0.036683
      f+1     :     0.004089
      f-1     :     0.006784
      f+2     :     0.005635
      f-2     :     0.003203
      f+3     :     0.007861
      f-3     :     0.005405
 62 C s       :     2.765457  s :     2.765457
      pz      :     1.028024  p :     3.042706
      px      :     1.015052
      py      :     0.999629
      dz2     :     0.096949  d :     0.380057
      dxz     :     0.044705
      dyz     :     0.064694
      dx2y2   :     0.086432
      dxy     :     0.087277
      f0      :     0.003827  f :     0.039881
      f+1     :     0.004389
      f-1     :     0.004269
      f+2     :     0.008665
      f-2     :     0.006903
      f+3     :     0.005261
      f-3     :     0.006567
 63 C s       :     2.786197  s :     2.786197
      pz      :     1.016869  p :     3.022685
      px      :     1.006526
      py      :     0.999289
      dz2     :     0.047327  d :     0.391774
      dxz     :     0.085913
      dyz     :     0.091421
      dx2y2   :     0.060763
      dxy     :     0.106351
      f0      :     0.004831  f :     0.039020
      f+1     :     0.006117
      f-1     :     0.004374
      f+2     :     0.004165
      f-2     :     0.005692
      f+3     :     0.007320
      f-3     :     0.006521
 64 C s       :     2.782848  s :     2.782848
      pz      :     1.021917  p :     3.036134
      px      :     1.019065
      py      :     0.995152
      dz2     :     0.076957  d :     0.371624
      dxz     :     0.058307
      dyz     :     0.065009
      dx2y2   :     0.093031
      dxy     :     0.078321
      f0      :     0.004554  f :     0.036740
      f+1     :     0.002309
      f-1     :     0.004351
      f+2     :     0.006865
      f-2     :     0.006076
      f+3     :     0.006212
      f-3     :     0.006373
 65 H s       :     0.824103  s :     0.824103
      pz      :     0.029303  p :     0.056003
      px      :     0.012300
      py      :     0.014400
 66 H s       :     0.822509  s :     0.822509
      pz      :     0.021294  p :     0.069827
      px      :     0.019791
      py      :     0.028743
 67 H s       :     0.823977  s :     0.823977
      pz      :     0.025155  p :     0.058111
      px      :     0.012175
      py      :     0.020781
 68 H s       :     0.826346  s :     0.826346
      pz      :     0.020357  p :     0.065100
      px      :     0.029879
      py      :     0.014864
 69 H s       :     0.822202  s :     0.822202
      pz      :     0.035331  p :     0.066982
      px      :     0.016561
      py      :     0.015090
 70 H s       :     0.818397  s :     0.818397
      pz      :     0.017147  p :     0.068236
      px      :     0.031252
      py      :     0.019838
 71 H s       :     0.824732  s :     0.824732
      pz      :     0.018822  p :     0.061181
      px      :     0.022537
      py      :     0.019821
 72 H s       :     0.825014  s :     0.825014
      pz      :     0.019546  p :     0.052515
      px      :     0.015227
      py      :     0.017741
 73 H s       :     0.822161  s :     0.822161
      pz      :     0.020498  p :     0.067097
      px      :     0.031607
      py      :     0.014992
 74 H s       :     0.822446  s :     0.822446
      pz      :     0.032575  p :     0.057438
      px      :     0.012731
      py      :     0.012131
 75 C s       :     2.770614  s :     2.770614
      pz      :     1.014433  p :     3.031305
      px      :     1.005485
      py      :     1.011387
      dz2     :     0.078261  d :     0.406142
      dxz     :     0.060155
      dyz     :     0.070632
      dx2y2   :     0.102720
      dxy     :     0.094374
      f0      :     0.006347  f :     0.042017
      f+1     :     0.004381
      f-1     :     0.002212
      f+2     :     0.006482
      f-2     :     0.006232
      f+3     :     0.007259
      f-3     :     0.009104
 76 C s       :     2.776708  s :     2.776708
      pz      :     1.006289  p :     3.032823
      px      :     1.013091
      py      :     1.013443
      dz2     :     0.068230  d :     0.393372
      dxz     :     0.048214
      dyz     :     0.096165
      dx2y2   :     0.104598
      dxy     :     0.076165
      f0      :     0.004044  f :     0.039338
      f+1     :     0.002739
      f-1     :     0.006938
      f+2     :     0.005645
      f-2     :     0.006133
      f+3     :     0.006166
      f-3     :     0.007673
 77 C s       :     2.781885  s :     2.781885
      pz      :     1.019747  p :     3.033655
      px      :     1.014454
      py      :     0.999454
      dz2     :     0.074948  d :     0.376146
      dxz     :     0.079238
      dyz     :     0.058185
      dx2y2   :     0.094693
      dxy     :     0.069082
      f0      :     0.004726  f :     0.038340
      f+1     :     0.007180
      f-1     :     0.003216
      f+2     :     0.004822
      f-2     :     0.004560
      f+3     :     0.006897
      f-3     :     0.006938
 78 C s       :     2.779800  s :     2.779800
      pz      :     1.015811  p :     3.037126
      px      :     1.017892
      py      :     1.003423
      dz2     :     0.093117  d :     0.385228
      dxz     :     0.057622
      dyz     :     0.054473
      dx2y2   :     0.073914
      dxy     :     0.106102
      f0      :     0.005122  f :     0.038364
      f+1     :     0.002632
      f-1     :     0.003549
      f+2     :     0.006036
      f-2     :     0.007874
      f+3     :     0.007680
      f-3     :     0.005471
 79 C s       :     2.792795  s :     2.792795
      pz      :     1.013786  p :     3.023844
      px      :     1.012018
      py      :     0.998041
      dz2     :     0.054532  d :     0.369046
      dxz     :     0.088224
      dyz     :     0.071637
      dx2y2   :     0.076618
      dxy     :     0.078036
      f0      :     0.003571  f :     0.037108
      f+1     :     0.007159
      f-1     :     0.004453
      f+2     :     0.004659
      f-2     :     0.004152
      f+3     :     0.007255
      f-3     :     0.005859
 80 H s       :     0.818116  s :     0.818116
      pz      :     0.033544  p :     0.062803
      px      :     0.015245
      py      :     0.014015
 81 H s       :     0.821033  s :     0.821033
      pz      :     0.016685  p :     0.056842
      px      :     0.013823
      py      :     0.026334
 82 H s       :     0.817893  s :     0.817893
      pz      :     0.017678  p :     0.062920
      px      :     0.032103
      py      :     0.013139
 83 H s       :     0.816819  s :     0.816819
      pz      :     0.027751  p :     0.054963
      px      :     0.011729
      py      :     0.015482
 84 H s       :     0.819258  s :     0.819258
      pz      :     0.033094  p :     0.066035
      px      :     0.018754
      py      :     0.014188
 85 H s       :     0.828325  s :     0.828325
      pz      :     0.015171  p :     0.058044
      px      :     0.012401
      py      :     0.030472
 86 H s       :     0.825768  s :     0.825768
      pz      :     0.032963  p :     0.057789
      px      :     0.013216
      py      :     0.011610
 87 H s       :     0.820505  s :     0.820505
      pz      :     0.017527  p :     0.066569
      px      :     0.024483
      py      :     0.024559
 88 H s       :     0.823697  s :     0.823697
      pz      :     0.015502  p :     0.053109
      px      :     0.013489
      py      :     0.024118
 89 H s       :     0.815775  s :     0.815775
      pz      :     0.030763  p :     0.064457
      px      :     0.019682
      py      :     0.014012


                      *****************************
                      * 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      6.1456     6.0000    -0.1456     3.9283     3.9283    -0.0000
  1 C      6.1283     6.0000    -0.1283     3.8871     3.8871     0.0000
  2 C      6.1795     6.0000    -0.1795     3.8922     3.8922    -0.0000
  3 C      6.1817     6.0000    -0.1817     3.8826     3.8826    -0.0000
  4 C      6.1235     6.0000    -0.1235     3.9039     3.9039    -0.0000
  5 H      0.9183     1.0000     0.0817     0.9751     0.9751    -0.0000
  6 H      0.9398     1.0000     0.0602     0.9882     0.9882    -0.0000
  7 H      0.9416     1.0000     0.0584     0.9915     0.9915     0.0000
  8 H      0.9123     1.0000     0.0877     0.9762     0.9762    -0.0000
  9 H      0.9150     1.0000     0.0850     0.9739     0.9739    -0.0000
 10 H      0.9305     1.0000     0.0695     0.9870     0.9870    -0.0000
 11 H      0.9205     1.0000     0.0795     0.9823     0.9823    -0.0000
 12 H      0.9290     1.0000     0.0710     0.9760     0.9760     0.0000
 13 H      0.9070     1.0000     0.0930     0.9778     0.9778     0.0000
 14 H      0.9329     1.0000     0.0671     0.9894     0.9894     0.0000
 15 C      6.1702     6.0000    -0.1702     3.8721     3.8721    -0.0000
 16 C      6.2110     6.0000    -0.2110     3.8873     3.8873     0.0000
 17 C      6.1357     6.0000    -0.1357     3.8933     3.8933     0.0000
 18 C      6.1480     6.0000    -0.1480     3.9131     3.9131    -0.0000
 19 C      6.1796     6.0000    -0.1796     3.9115     3.9115    -0.0000
 20 H      0.9222     1.0000     0.0778     0.9708     0.9708    -0.0000
 21 H      0.9150     1.0000     0.0850     0.9750     0.9750    -0.0000
 22 H      0.9171     1.0000     0.0829     0.9692     0.9692     0.0000
 23 H      0.9130     1.0000     0.0870     0.9767     0.9767     0.0000
 24 H      0.9209     1.0000     0.0791     0.9700     0.9700     0.0000
 25 H      0.9097     1.0000     0.0903     0.9751     0.9751     0.0000
 26 H      0.9113     1.0000     0.0887     0.9734     0.9734    -0.0000
 27 H      0.9215     1.0000     0.0785     0.9759     0.9759    -0.0000
 28 H      0.8974     1.0000     0.1026     0.9734     0.9734    -0.0000
 29 H      0.9246     1.0000     0.0754     0.9807     0.9807     0.0000
 30 C      6.1723     6.0000    -0.1723     3.9172     3.9172     0.0000
 31 C      6.1688     6.0000    -0.1688     3.8917     3.8917    -0.0000
 32 C      6.1566     6.0000    -0.1566     3.8822     3.8822    -0.0000
 33 C      6.1619     6.0000    -0.1619     3.8783     3.8783    -0.0000
 34 C      6.1009     6.0000    -0.1009     3.8701     3.8701     0.0000
 35 H      0.9160     1.0000     0.0840     0.9740     0.9740     0.0000
 36 H      0.9153     1.0000     0.0847     0.9810     0.9810     0.0000
 37 H      0.9087     1.0000     0.0913     0.9731     0.9731    -0.0000
 38 H      0.9260     1.0000     0.0740     0.9775     0.9775    -0.0000
 39 H      0.9514     1.0000     0.0486     0.9900     0.9900    -0.0000
 40 H      0.9089     1.0000     0.0911     0.9694     0.9694    -0.0000
 41 H      0.9180     1.0000     0.0820     0.9761     0.9761     0.0000
 42 H      0.9255     1.0000     0.0745     0.9744     0.9744     0.0000
 43 H      0.9518     1.0000     0.0482     0.9946     0.9946     0.0000
 44 H      0.9188     1.0000     0.0812     0.9792     0.9792     0.0000
 45 C      6.1556     6.0000    -0.1556     3.8652     3.8652     0.0000
 46 C      6.2536     6.0000    -0.2536     3.8841     3.8841    -0.0000
 47 C      6.1163     6.0000    -0.1163     3.8566     3.8566    -0.0000
 48 C      6.1720     6.0000    -0.1720     3.9153     3.9153    -0.0000
 49 C      6.1495     6.0000    -0.1495     3.8902     3.8902     0.0000
 50 H      0.9127     1.0000     0.0873     0.9776     0.9776     0.0000
 51 H      0.9294     1.0000     0.0706     0.9804     0.9804     0.0000
 52 H      0.8980     1.0000     0.1020     0.9658     0.9658    -0.0000
 53 H      0.9230     1.0000     0.0770     0.9719     0.9719    -0.0000
 54 H      0.9185     1.0000     0.0815     0.9766     0.9766    -0.0000
 55 H      0.9091     1.0000     0.0909     0.9781     0.9781    -0.0000
 56 H      0.9224     1.0000     0.0776     0.9794     0.9794    -0.0000
 57 H      0.9098     1.0000     0.0902     0.9736     0.9736    -0.0000
 58 H      0.9061     1.0000     0.0939     0.9721     0.9721    -0.0000
 59 H      0.9221     1.0000     0.0779     0.9777     0.9777    -0.0000
 60 C      6.2036     6.0000    -0.2036     3.8805     3.8805     0.0000
 61 C      6.2081     6.0000    -0.2081     3.8749     3.8749     0.0000
 62 C      6.1012     6.0000    -0.1012     3.8889     3.8889    -0.0000
 63 C      6.1922     6.0000    -0.1922     3.8752     3.8752     0.0000
 64 C      6.1347     6.0000    -0.1347     3.8712     3.8712     0.0000
 65 H      0.9169     1.0000     0.0831     0.9773     0.9773    -0.0000
 66 H      0.9060     1.0000     0.0940     0.9761     0.9761     0.0000
 67 H      0.9125     1.0000     0.0875     0.9749     0.9749     0.0000
 68 H      0.9187     1.0000     0.0813     0.9730     0.9730     0.0000
 69 H      0.9086     1.0000     0.0914     0.9736     0.9736    -0.0000
 70 H      0.9352     1.0000     0.0648     0.9861     0.9861    -0.0000
 71 H      0.9093     1.0000     0.0907     0.9741     0.9741     0.0000
 72 H      0.9168     1.0000     0.0832     0.9677     0.9677    -0.0000
 73 H      0.9186     1.0000     0.0814     0.9805     0.9805    -0.0000
 74 H      0.9095     1.0000     0.0905     0.9769     0.9769    -0.0000
 75 C      6.1580     6.0000    -0.1580     3.9023     3.9023    -0.0000
 76 C      6.1854     6.0000    -0.1854     3.9032     3.9032     0.0000
 77 C      6.1607     6.0000    -0.1607     3.8774     3.8774    -0.0000
 78 C      6.1972     6.0000    -0.1972     3.9105     3.9105    -0.0000
 79 C      6.0803     6.0000    -0.0803     3.8610     3.8610     0.0000
 80 H      0.9243     1.0000     0.0757     0.9760     0.9760     0.0000
 81 H      0.9059     1.0000     0.0941     0.9712     0.9712    -0.0000
 82 H      0.9070     1.0000     0.0930     0.9778     0.9778     0.0000
 83 H      0.9242     1.0000     0.0758     0.9810     0.9810    -0.0000
 84 H      0.9193     1.0000     0.0807     0.9790     0.9790    -0.0000
 85 H      0.9204     1.0000     0.0796     0.9766     0.9766    -0.0000
 86 H      0.9056     1.0000     0.0944     0.9733     0.9733    -0.0000
 87 H      0.9265     1.0000     0.0735     0.9775     0.9775     0.0000
 88 H      0.9001     1.0000     0.0999     0.9761     0.9761     0.0000
 89 H      0.9919     1.0000     0.0081     1.0326     1.0326     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9715 B(  0-C ,  4-C ) :   0.9855 B(  0-C ,  5-H ) :   0.9911 
B(  0-C ,  6-H ) :   1.0120 B(  1-C ,  2-C ) :   0.9734 B(  1-C ,  7-H ) :   0.9967 
B(  1-C ,  8-H ) :   0.9833 B(  2-C ,  3-C ) :   0.9585 B(  2-C ,  9-H ) :   0.9959 
B(  2-C , 10-H ) :   0.9969 B(  3-C ,  4-C ) :   0.9712 B(  3-C , 11-H ) :   0.9985 
B(  3-C , 12-H ) :   0.9925 B(  4-C , 13-H ) :   0.9869 B(  4-C , 14-H ) :   0.9900 
B( 15-C , 16-C ) :   0.9659 B( 15-C , 19-C ) :   0.9696 B( 15-C , 20-H ) :   0.9894 
B( 15-C , 21-H ) :   0.9918 B( 16-C , 17-C ) :   0.9672 B( 16-C , 22-H ) :   0.9955 
B( 16-C , 23-H ) :   0.9853 B( 17-C , 18-C ) :   0.9787 B( 17-C , 24-H ) :   0.9936 
B( 17-C , 25-H ) :   0.9850 B( 18-C , 19-C ) :   0.9727 B( 18-C , 26-H ) :   0.9885 
B( 18-C , 27-H ) :   0.9943 B( 19-C , 28-H ) :   0.9867 B( 19-C , 29-H ) :   1.0010 
B( 30-C , 31-C ) :   0.9710 B( 30-C , 34-C ) :   0.9740 B( 30-C , 35-H ) :   0.9907 
B( 30-C , 36-H ) :   0.9930 B( 31-C , 32-C ) :   0.9666 B( 31-C , 37-H ) :   0.9914 
B( 31-C , 38-H ) :   0.9963 B( 32-C , 33-C ) :   0.9590 B( 32-C , 39-H ) :   1.0012 
B( 32-C , 40-H ) :   0.9894 B( 33-C , 34-C ) :   0.9551 B( 33-C , 41-H ) :   0.9980 
B( 33-C , 42-H ) :   0.9893 B( 34-C , 43-H ) :   1.0055 B( 34-C , 44-H ) :   0.9882 
B( 45-C , 46-C ) :   0.9618 B( 45-C , 49-C ) :   0.9598 B( 45-C , 50-H ) :   0.9926 
B( 45-C , 51-H ) :   0.9935 B( 46-C , 47-C ) :   0.9556 B( 46-C , 52-H ) :   0.9932 
B( 46-C , 53-H ) :   0.9914 B( 47-C , 48-C ) :   0.9792 B( 47-C , 54-H ) :   0.9937 
B( 47-C , 55-H ) :   0.9850 B( 48-C , 49-C ) :   0.9766 B( 48-C , 56-H ) :   0.9947 
B( 48-C , 57-H ) :   0.9890 B( 49-C , 58-H ) :   0.9909 B( 49-C , 59-H ) :   0.9978 
B( 60-C , 61-C ) :   0.9571 B( 60-C , 64-C ) :   0.9597 B( 60-C , 65-H ) :   0.9952 
B( 60-C , 66-H ) :   0.9960 B( 61-C , 62-C ) :   0.9710 B( 61-C , 67-H ) :   0.9936 
B( 61-C , 68-H ) :   0.9925 B( 62-C , 63-C ) :   0.9662 B( 62-C , 69-H ) :   0.9852 
B( 62-C , 70-H ) :   1.0014 B( 63-C , 64-C ) :   0.9651 B( 63-C , 71-H ) :   0.9941 
B( 63-C , 72-H ) :   0.9915 B( 64-C , 73-H ) :   0.9995 B( 64-C , 74-H ) :   0.9877 
B( 75-C , 76-C ) :   0.9759 B( 75-C , 79-C ) :   0.9529 B( 75-C , 80-H ) :   1.0051 
B( 75-C , 81-H ) :   0.9849 B( 76-C , 77-C ) :   0.9678 B( 76-C , 82-H ) :   0.9879 
B( 76-C , 83-H ) :   0.9964 B( 77-C , 78-C ) :   0.9643 B( 77-C , 84-H ) :   0.9950 
B( 77-C , 85-H ) :   0.9900 B( 78-C , 79-C ) :   0.9717 B( 78-C , 86-H ) :   0.9893 
B( 78-C , 87-H ) :   1.0001 B( 79-C , 88-H ) :   0.9765 B( 79-C , 89-H ) :   1.0084 


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

Total SCF time: 0 days 0 hours 4 min 5 sec 

Total time                  ....     245.449 sec
Sum of individual times     ....     241.287 sec  ( 98.3%)

Fock matrix formation       ....     226.710 sec  ( 92.4%)
  Split-RI-J                ....      21.668 sec  (  9.6% of F)
  Chain of spheres X        ....     204.069 sec  ( 90.0% of F)
Diagonalization             ....       2.217 sec  (  0.9%)
Density matrix formation    ....       0.305 sec  (  0.1%)
Population analysis         ....       0.807 sec  (  0.3%)
Initial guess               ....       2.050 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.721 sec  (  0.7%)
SOSCF solution              ....       1.954 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 296.0 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 (    0.195 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.926 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 (    1.781 sec)
  Aux angular momentum 1               ... done (    2.820 sec)
  Aux angular momentum 2               ... done (    2.974 sec)
  Aux angular momentum 3               ... done (    1.957 sec)
  Aux angular momentum 4               ... done (    0.812 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.900 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     0.798 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     7.005 sec

  Phase 2 completed in     8.423 sec
RI-Integral transformation completed in    20.332 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 =  1248.737 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.066436970 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                  ...    24036
Total number of batches                      ...      413
Average number of points per batch           ...       58
Average number of grid points per atom       ...      267

Memory available               ... 4104.3 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6255e-01 (  10.1 sec)
     CP-SCF ITERATION   1:   3.4839e-02 (  10.1 sec)
     CP-SCF ITERATION   2:   7.8578e-03 (  10.3 sec)
     CP-SCF ITERATION   3:   1.5219e-03 (  10.4 sec)
     CP-SCF ITERATION   4:   4.5744e-04 (  10.5 sec)
     CP-SCF ITERATION   5:   8.9563e-05 (  10.3 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                  ...   402342
Total number of batches                      ...     6331
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4470
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 :   -0.154389
   1 C :   -0.136527
   2 C :   -0.186838
   3 C :   -0.188761
   4 C :   -0.130937
   5 H :    0.085700
   6 H :    0.063902
   7 H :    0.062362
   8 H :    0.091780
   9 H :    0.089078
  10 H :    0.073313
  11 H :    0.083496
  12 H :    0.074275
  13 H :    0.097120
  14 H :    0.071151
  15 C :   -0.177689
  16 C :   -0.219144
  17 C :   -0.143803
  18 C :   -0.155302
  19 C :   -0.187081
  20 H :    0.081414
  21 H :    0.089023
  22 H :    0.086947
  23 H :    0.090825
  24 H :    0.083280
  25 H :    0.094037
  26 H :    0.092512
  27 H :    0.082202
  28 H :    0.106252
  29 H :    0.079181
  30 C :   -0.179926
  31 C :   -0.176298
  32 C :   -0.164369
  33 C :   -0.169884
  34 C :   -0.108801
  35 H :    0.087788
  36 H :    0.088591
  37 H :    0.095167
  38 H :    0.077881
  39 H :    0.052367
  40 H :    0.095034
  41 H :    0.085941
  42 H :    0.078467
  43 H :    0.051921
  44 H :    0.085380
  45 C :   -0.162732
  46 C :   -0.261791
  47 C :   -0.125062
  48 C :   -0.179027
  49 C :   -0.157557
  50 H :    0.091275
  51 H :    0.074385
  52 H :    0.105841
  53 H :    0.081166
  54 H :    0.085379
  55 H :    0.094813
  56 H :    0.081478
  57 H :    0.094008
  58 H :    0.097666
  59 H :    0.081852
  60 C :   -0.210457
  61 C :   -0.215077
  62 C :   -0.109285
  63 C :   -0.200595
  64 C :   -0.142743
  65 H :    0.086684
  66 H :    0.097761
  67 H :    0.091456
  68 H :    0.085026
  69 H :    0.095355
  70 H :    0.068840
  71 H :    0.094935
  72 H :    0.087207
  73 H :    0.085182
  74 H :    0.094188
  75 C :   -0.165933
  76 C :   -0.192898
  77 C :   -0.168298
  78 C :   -0.205128
  79 C :   -0.087332
  80 H :    0.079770
  81 H :    0.097882
  82 H :    0.096977
  83 H :    0.079676
  84 H :    0.084532
  85 H :    0.083346
  86 H :    0.098237
  87 H :    0.077381
  88 H :    0.103732
  89 H :    0.011240
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.241172
   1 C :   -0.245111
   2 C :   -0.245638
   3 C :   -0.235885
   4 C :   -0.220053
   5 H :    0.122162
   6 H :    0.115235
   7 H :    0.130868
   8 H :    0.123429
   9 H :    0.115851
  10 H :    0.122075
  11 H :    0.117027
  12 H :    0.115071
  13 H :    0.116754
  14 H :    0.118019
  15 C :   -0.250534
  16 C :   -0.239547
  17 C :   -0.248839
  18 C :   -0.234216
  19 C :   -0.245834
  20 H :    0.119863
  21 H :    0.119511
  22 H :    0.125729
  23 H :    0.110551
  24 H :    0.131330
  25 H :    0.112637
  26 H :    0.127453
  27 H :    0.117479
  28 H :    0.123569
  29 H :    0.121519
  30 C :   -0.233027
  31 C :   -0.233282
  32 C :   -0.243163
  33 C :   -0.252195
  34 C :   -0.251885
  35 H :    0.124072
  36 H :    0.114579
  37 H :    0.109980
  38 H :    0.123947
  39 H :    0.119545
  40 H :    0.127100
  41 H :    0.109056
  42 H :    0.126673
  43 H :    0.137196
  44 H :    0.124946
  45 C :   -0.235310
  46 C :   -0.245871
  47 C :   -0.234011
  48 C :   -0.259943
  49 C :   -0.242800
  50 H :    0.120746
  51 H :    0.116583
  52 H :    0.106115
  53 H :    0.121828
  54 H :    0.122149
  55 H :    0.123242
  56 H :    0.132067
  57 H :    0.126158
  58 H :    0.117513
  59 H :    0.129101
  60 C :   -0.233230
  61 C :   -0.228731
  62 C :   -0.231008
  63 C :   -0.243493
  64 C :   -0.230873
  65 H :    0.121641
  66 H :    0.109442
  67 H :    0.119741
  68 H :    0.110283
  69 H :    0.112605
  70 H :    0.114977
  71 H :    0.115907
  72 H :    0.124160
  73 H :    0.112471
  74 H :    0.121939
  75 C :   -0.253040
  76 C :   -0.245617
  77 C :   -0.233772
  78 C :   -0.243849
  79 C :   -0.226636
  80 H :    0.120701
  81 H :    0.123882
  82 H :    0.120978
  83 H :    0.129903
  84 H :    0.116416
  85 H :    0.115423
  86 H :    0.118280
  87 H :    0.114552
  88 H :    0.125142
  89 H :    0.121398

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.784993  s :     2.784993
      pz      :     1.009820  p :     2.996707
      px      :     0.988957
      py      :     0.997930
      dz2     :     0.049648  d :     0.414913
      dxz     :     0.086423
      dyz     :     0.097322
      dx2y2   :     0.093365
      dxy     :     0.088155
      f0      :     0.003377  f :     0.044559
      f+1     :     0.007673
      f-1     :     0.006071
      f+2     :     0.005946
      f-2     :     0.005068
      f+3     :     0.006802
      f-3     :     0.009623
  1 C s       :     2.782987  s :     2.782987
      pz      :     1.001289  p :     3.000059
      px      :     0.996630
      py      :     1.002141
      dz2     :     0.065779  d :     0.415954
      dxz     :     0.087978
      dyz     :     0.072621
      dx2y2   :     0.091882
      dxy     :     0.097694
      f0      :     0.004684  f :     0.046110
      f+1     :     0.004389
      f-1     :     0.006557
      f+2     :     0.005499
      f-2     :     0.007555
      f+3     :     0.007960
      f-3     :     0.009466
  2 C s       :     2.770897  s :     2.770897
      pz      :     1.010776  p :     3.011172
      px      :     0.996961
      py      :     1.003435
      dz2     :     0.071912  d :     0.417351
      dxz     :     0.069172
      dyz     :     0.081939
      dx2y2   :     0.099776
      dxy     :     0.094554
      f0      :     0.005485  f :     0.046218
      f+1     :     0.006108
      f-1     :     0.003783
      f+2     :     0.006685
      f-2     :     0.006862
      f+3     :     0.009475
      f-3     :     0.007820
  3 C s       :     2.774224  s :     2.774224
      pz      :     1.018725  p :     3.009117
      px      :     1.001931
      py      :     0.988461
      dz2     :     0.048104  d :     0.407975
      dxz     :     0.087903
      dyz     :     0.088240
      dx2y2   :     0.098392
      dxy     :     0.085336
      f0      :     0.003470  f :     0.044569
      f+1     :     0.005449
      f-1     :     0.008036
      f+2     :     0.006274
      f-2     :     0.004403
      f+3     :     0.009764
      f-3     :     0.007173
  4 C s       :     2.778272  s :     2.778272
      pz      :     1.021181  p :     3.012792
      px      :     0.996974
      py      :     0.994637
      dz2     :     0.085870  d :     0.386229
      dxz     :     0.057306
      dyz     :     0.060865
      dx2y2   :     0.087338
      dxy     :     0.094849
      f0      :     0.006676  f :     0.042760
      f+1     :     0.003110
      f-1     :     0.003030
      f+2     :     0.007404
      f-2     :     0.007265
      f+3     :     0.007730
      f-3     :     0.007546
  5 H s       :     0.816250  s :     0.816250
      pz      :     0.024481  p :     0.061588
      px      :     0.013048
      py      :     0.024059
  6 H s       :     0.818867  s :     0.818867
      pz      :     0.029249  p :     0.065897
      px      :     0.020944
      py      :     0.015704
  7 H s       :     0.808425  s :     0.808425
      pz      :     0.022754  p :     0.060707
      px      :     0.023048
      py      :     0.014905
  8 H s       :     0.814684  s :     0.814684
      pz      :     0.032547  p :     0.061887
      px      :     0.015697
      py      :     0.013643
  9 H s       :     0.813426  s :     0.813426
      pz      :     0.024026  p :     0.070723
      px      :     0.016686
      py      :     0.030011
 10 H s       :     0.812730  s :     0.812730
      pz      :     0.034551  p :     0.065195
      px      :     0.014823
      py      :     0.015821
 11 H s       :     0.812764  s :     0.812764
      pz      :     0.029204  p :     0.070209
      px      :     0.017213
      py      :     0.023792
 12 H s       :     0.817552  s :     0.817552
      pz      :     0.025090  p :     0.067377
      px      :     0.027939
      py      :     0.014348
 13 H s       :     0.812605  s :     0.812605
      pz      :     0.039196  p :     0.070641
      px      :     0.015923
      py      :     0.015522
 14 H s       :     0.811857  s :     0.811857
      pz      :     0.021634  p :     0.070125
      px      :     0.023191
      py      :     0.025300
 15 C s       :     2.780066  s :     2.780066
      pz      :     1.000621  p :     3.004427
      px      :     1.010041
      py      :     0.993766
      dz2     :     0.076062  d :     0.420996
      dxz     :     0.108877
      dyz     :     0.094359
      dx2y2   :     0.063414
      dxy     :     0.078285
      f0      :     0.009867  f :     0.045045
      f+1     :     0.004867
      f-1     :     0.006859
      f+2     :     0.006034
      f-2     :     0.006480
      f+3     :     0.004299
      f-3     :     0.006639
 16 C s       :     2.794502  s :     2.794502
      pz      :     0.994949  p :     3.005457
      px      :     1.013464
      py      :     0.997044
      dz2     :     0.092092  d :     0.398312
      dxz     :     0.054386
      dyz     :     0.110888
      dx2y2   :     0.087503
      dxy     :     0.053442
      f0      :     0.007022  f :     0.041275
      f+1     :     0.008126
      f-1     :     0.006583
      f+2     :     0.004526
      f-2     :     0.004428
      f+3     :     0.004824
      f-3     :     0.005767
 17 C s       :     2.777021  s :     2.777021
      pz      :     0.987764  p :     3.003701
      px      :     1.005751
      py      :     1.010186
      dz2     :     0.099805  d :     0.421646
      dxz     :     0.086374
      dyz     :     0.081527
      dx2y2   :     0.082614
      dxy     :     0.071326
      f0      :     0.006727  f :     0.046471
      f+1     :     0.005202
      f-1     :     0.010360
      f+2     :     0.008491
      f-2     :     0.005314
      f+3     :     0.006501
      f-3     :     0.003875
 18 C s       :     2.776720  s :     2.776720
      pz      :     0.986224  p :     2.997268
      px      :     1.017693
      py      :     0.993350
      dz2     :     0.071398  d :     0.414727
      dxz     :     0.079174
      dyz     :     0.101135
      dx2y2   :     0.082117
      dxy     :     0.080902
      f0      :     0.005474  f :     0.045502
      f+1     :     0.005322
      f-1     :     0.008983
      f+2     :     0.005137
      f-2     :     0.007037
      f+3     :     0.004269
      f-3     :     0.009280
 19 C s       :     2.771002  s :     2.771002
      pz      :     0.998405  p :     3.015827
      px      :     1.032393
      py      :     0.985029
      dz2     :     0.109315  d :     0.414105
      dxz     :     0.061840
      dyz     :     0.099818
      dx2y2   :     0.091926
      dxy     :     0.051206
      f0      :     0.007402  f :     0.044901
      f+1     :     0.007795
      f-1     :     0.008333
      f+2     :     0.006232
      f-2     :     0.006678
      f+3     :     0.005093
      f-3     :     0.003368
 20 H s       :     0.820023  s :     0.820023
      pz      :     0.022090  p :     0.060115
      px      :     0.024165
      py      :     0.013860
 21 H s       :     0.814159  s :     0.814159
      pz      :     0.019046  p :     0.066330
      px      :     0.023573
      py      :     0.023711
 22 H s       :     0.812967  s :     0.812967
      pz      :     0.012725  p :     0.061304
      px      :     0.033813
      py      :     0.014766
 23 H s       :     0.823550  s :     0.823550
      pz      :     0.026082  p :     0.065899
      px      :     0.014812
      py      :     0.025006
 24 H s       :     0.811235  s :     0.811235
      pz      :     0.015844  p :     0.057435
      px      :     0.029904
      py      :     0.011687
 25 H s       :     0.818461  s :     0.818461
      pz      :     0.015179  p :     0.068901
      px      :     0.020908
      py      :     0.032814
 26 H s       :     0.814254  s :     0.814254
      pz      :     0.025605  p :     0.058294
      px      :     0.018759
      py      :     0.013931
 27 H s       :     0.812219  s :     0.812219
      pz      :     0.017485  p :     0.070302
      px      :     0.033779
      py      :     0.019038
 28 H s       :     0.812645  s :     0.812645
      pz      :     0.012387  p :     0.063786
      px      :     0.017207
      py      :     0.034192
 29 H s       :     0.807195  s :     0.807195
      pz      :     0.016396  p :     0.071286
      px      :     0.037726
      py      :     0.017165
 30 C s       :     2.765440  s :     2.765440
      pz      :     1.012101  p :     3.002936
      px      :     0.995829
      py      :     0.995006
      dz2     :     0.071637  d :     0.417537
      dxz     :     0.088817
      dyz     :     0.063044
      dx2y2   :     0.098220
      dxy     :     0.095819
      f0      :     0.005588  f :     0.047115
      f+1     :     0.004023
      f-1     :     0.004602
      f+2     :     0.006059
      f-2     :     0.007206
      f+3     :     0.008876
      f-3     :     0.010761
 31 C s       :     2.762442  s :     2.762442
      pz      :     1.026260  p :     3.004290
      px      :     0.988548
      py      :     0.989482
      dz2     :     0.053701  d :     0.420066
      dxz     :     0.072898
      dyz     :     0.091486
      dx2y2   :     0.109178
      dxy     :     0.092803
      f0      :     0.003940  f :     0.046484
      f+1     :     0.005265
      f-1     :     0.006047
      f+2     :     0.007281
      f-2     :     0.005102
      f+3     :     0.007728
      f-3     :     0.011122
 32 C s       :     2.772458  s :     2.772458
      pz      :     1.009847  p :     2.992982
      px      :     0.988446
      py      :     0.994688
      dz2     :     0.048937  d :     0.430338
      dxz     :     0.089374
      dyz     :     0.082016
      dx2y2   :     0.100827
      dxy     :     0.109183
      f0      :     0.004986  f :     0.047385
      f+1     :     0.004983
      f-1     :     0.004687
      f+2     :     0.005767
      f-2     :     0.006584
      f+3     :     0.010848
      f-3     :     0.009529
 33 C s       :     2.756410  s :     2.756410
      pz      :     1.007042  p :     3.001805
      px      :     0.995137
      py      :     0.999626
      dz2     :     0.051724  d :     0.443472
      dxz     :     0.109179
      dyz     :     0.076355
      dx2y2   :     0.101277
      dxy     :     0.104938
      f0      :     0.005615  f :     0.050508
      f+1     :     0.005549
      f-1     :     0.004611
      f+2     :     0.006097
      f-2     :     0.006711
      f+3     :     0.013001
      f-3     :     0.008925
 34 C s       :     2.763928  s :     2.763928
      pz      :     0.995288  p :     2.988524
      px      :     1.002405
      py      :     0.990831
      dz2     :     0.063347  d :     0.449706
      dxz     :     0.067552
      dyz     :     0.094248
      dx2y2   :     0.119639
      dxy     :     0.104920
      f0      :     0.006637  f :     0.049727
      f+1     :     0.004364
      f-1     :     0.005616
      f+2     :     0.006433
      f-2     :     0.005509
      f+3     :     0.011624
      f-3     :     0.009543
 35 H s       :     0.813864  s :     0.813864
      pz      :     0.033285  p :     0.062064
      px      :     0.015110
      py      :     0.013670
 36 H s       :     0.813521  s :     0.813521
      pz      :     0.025084  p :     0.071900
      px      :     0.029884
      py      :     0.016933
 37 H s       :     0.816521  s :     0.816521
      pz      :     0.033629  p :     0.073499
      px      :     0.018897
      py      :     0.020972
 38 H s       :     0.809152  s :     0.809152
      pz      :     0.026238  p :     0.066901
      px      :     0.015619
      py      :     0.025044
 39 H s       :     0.815503  s :     0.815503
      pz      :     0.031129  p :     0.064952
      px      :     0.017657
      py      :     0.016166
 40 H s       :     0.814005  s :     0.814005
      pz      :     0.024201  p :     0.058894
      px      :     0.017556
      py      :     0.017137
 41 H s       :     0.818159  s :     0.818159
      pz      :     0.029300  p :     0.072785
      px      :     0.023226
      py      :     0.020259
 42 H s       :     0.813773  s :     0.813773
      pz      :     0.029391  p :     0.059555
      px      :     0.016911
      py      :     0.013253
 43 H s       :     0.801301  s :     0.801301
      pz      :     0.031707  p :     0.061503
      px      :     0.013620
      py      :     0.016176
 44 H s       :     0.812415  s :     0.812415
      pz      :     0.024862  p :     0.062639
      px      :     0.013341
      py      :     0.024436
 45 C s       :     2.778019  s :     2.778019
      pz      :     0.997681  p :     3.006314
      px      :     1.020136
      py      :     0.988497
      dz2     :     0.100087  d :     0.406711
      dxz     :     0.069610
      dyz     :     0.100378
      dx2y2   :     0.053023
      dxy     :     0.083613
      f0      :     0.007094  f :     0.044265
      f+1     :     0.006899
      f-1     :     0.009887
      f+2     :     0.005224
      f-2     :     0.005757
      f+3     :     0.003845
      f-3     :     0.005559
 46 C s       :     2.783739  s :     2.783739
      pz      :     0.994390  p :     3.011835
      px      :     1.025693
      py      :     0.991752
      dz2     :     0.086455  d :     0.407259
      dxz     :     0.092470
      dyz     :     0.095520
      dx2y2   :     0.060077
      dxy     :     0.072737
      f0      :     0.008437  f :     0.043039
      f+1     :     0.005154
      f-1     :     0.008881
      f+2     :     0.005947
      f-2     :     0.005318
      f+3     :     0.004399
      f-3     :     0.004903
 47 C s       :     2.789688  s :     2.789688
      pz      :     0.999833  p :     2.997345
      px      :     1.013776
      py      :     0.983736
      dz2     :     0.086721  d :     0.403204
      dxz     :     0.072153
      dyz     :     0.087849
      dx2y2   :     0.099393
      dxy     :     0.057088
      f0      :     0.007581  f :     0.043774
      f+1     :     0.005916
      f-1     :     0.007312
      f+2     :     0.006179
      f-2     :     0.004994
      f+3     :     0.007874
      f-3     :     0.003917
 48 C s       :     2.766112  s :     2.766112
      pz      :     1.002632  p :     3.002110
      px      :     1.003584
      py      :     0.995894
      dz2     :     0.130930  d :     0.442672
      dxz     :     0.064412
      dyz     :     0.100788
      dx2y2   :     0.044636
      dxy     :     0.101906
      f0      :     0.007671  f :     0.049049
      f+1     :     0.009302
      f-1     :     0.008964
      f+2     :     0.008652
      f-2     :     0.006197
      f+3     :     0.002271
      f-3     :     0.005992
 49 C s       :     2.770494  s :     2.770494
      pz      :     0.999592  p :     3.002742
      px      :     1.014065
      py      :     0.989084
      dz2     :     0.064988  d :     0.422361
      dxz     :     0.112936
      dyz     :     0.096824
      dx2y2   :     0.087549
      dxy     :     0.060063
      f0      :     0.008933  f :     0.047203
      f+1     :     0.002665
      f-1     :     0.010360
      f+2     :     0.007492
      f-2     :     0.006057
      f+3     :     0.007542
      f-3     :     0.004153
 50 H s       :     0.811864  s :     0.811864
      pz      :     0.015931  p :     0.067390
      px      :     0.033789
      py      :     0.017669
 51 H s       :     0.817969  s :     0.817969
      pz      :     0.016381  p :     0.065448
      px      :     0.026575
      py      :     0.022492
 52 H s       :     0.819286  s :     0.819286
      pz      :     0.020243  p :     0.074600
      px      :     0.028312
      py      :     0.026045
 53 H s       :     0.820761  s :     0.820761
      pz      :     0.017253  p :     0.057412
      px      :     0.026839
      py      :     0.013319
 54 H s       :     0.813386  s :     0.813386
      pz      :     0.013398  p :     0.064466
      px      :     0.036742
      py      :     0.014326
 55 H s       :     0.812273  s :     0.812273
      pz      :     0.027445  p :     0.064485
      px      :     0.021965
      py      :     0.015075
 56 H s       :     0.804468  s :     0.804468
      pz      :     0.014288  p :     0.063464
      px      :     0.025985
      py      :     0.023191
 57 H s       :     0.809705  s :     0.809705
      pz      :     0.013325  p :     0.064137
      px      :     0.032340
      py      :     0.018472
 58 H s       :     0.812929  s :     0.812929
      pz      :     0.023853  p :     0.069558
      px      :     0.029855
      py      :     0.015850
 59 H s       :     0.810411  s :     0.810411
      pz      :     0.018708  p :     0.060488
      px      :     0.028003
      py      :     0.013777
 60 C s       :     2.780824  s :     2.780824
      pz      :     1.014181  p :     3.016644
      px      :     1.005450
      py      :     0.997013
      dz2     :     0.071814  d :     0.394269
      dxz     :     0.065596
      dyz     :     0.082000
      dx2y2   :     0.081282
      dxy     :     0.093576
      f0      :     0.004600  f :     0.041493
      f+1     :     0.005541
      f-1     :     0.004962
      f+2     :     0.005409
      f-2     :     0.006893
      f+3     :     0.007098
      f-3     :     0.006989
 61 C s       :     2.782577  s :     2.782577
      pz      :     1.012917  p :     3.005485
      px      :     1.002587
      py      :     0.989981
      dz2     :     0.052309  d :     0.398315
      dxz     :     0.082980
      dyz     :     0.094917
      dx2y2   :     0.101399
      dxy     :     0.066710
      f0      :     0.004452  f :     0.042354
      f+1     :     0.004803
      f-1     :     0.007518
      f+2     :     0.006829
      f-2     :     0.003959
      f+3     :     0.008580
      f-3     :     0.006214
 62 C s       :     2.763739  s :     2.763739
      pz      :     1.019772  p :     3.015862
      px      :     1.006354
      py      :     0.989737
      dz2     :     0.101675  d :     0.405786
      dxz     :     0.050623
      dyz     :     0.070024
      dx2y2   :     0.091467
      dxy     :     0.091996
      f0      :     0.004799  f :     0.045621
      f+1     :     0.005175
      f-1     :     0.005021
      f+2     :     0.009428
      f-2     :     0.007677
      f+3     :     0.006008
      f-3     :     0.007514
 63 C s       :     2.784454  s :     2.784454
      pz      :     1.008494  p :     2.996953
      px      :     0.997712
      py      :     0.990747
      dz2     :     0.052510  d :     0.417334
      dxz     :     0.091196
      dyz     :     0.096475
      dx2y2   :     0.065733
      dxy     :     0.111419
      f0      :     0.005575  f :     0.044752
      f+1     :     0.006806
      f-1     :     0.005074
      f+2     :     0.004945
      f-2     :     0.006992
      f+3     :     0.008058
      f-3     :     0.007302
 64 C s       :     2.781145  s :     2.781145
      pz      :     1.014191  p :     3.009861
      px      :     1.010455
      py      :     0.985214
      dz2     :     0.082157  d :     0.397451
      dxz     :     0.063975
      dyz     :     0.070102
      dx2y2   :     0.097492
      dxy     :     0.083726
      f0      :     0.005451  f :     0.042416
      f+1     :     0.003071
      f-1     :     0.005146
      f+2     :     0.007556
      f-2     :     0.006876
      f+3     :     0.007199
      f-3     :     0.007118
 65 H s       :     0.816717  s :     0.816717
      pz      :     0.031893  p :     0.061641
      px      :     0.013716
      py      :     0.016032
 66 H s       :     0.815135  s :     0.815135
      pz      :     0.022854  p :     0.075423
      px      :     0.021470
      py      :     0.031099
 67 H s       :     0.816509  s :     0.816509
      pz      :     0.027376  p :     0.063751
      px      :     0.013566
      py      :     0.022809
 68 H s       :     0.818840  s :     0.818840
      pz      :     0.022133  p :     0.070878
      px      :     0.032469
      py      :     0.016276
 69 H s       :     0.814926  s :     0.814926
      pz      :     0.038083  p :     0.072470
      px      :     0.017938
      py      :     0.016449
 70 H s       :     0.811089  s :     0.811089
      pz      :     0.018607  p :     0.073933
      px      :     0.033863
      py      :     0.021463
 71 H s       :     0.817311  s :     0.817311
      pz      :     0.020563  p :     0.066782
      px      :     0.024522
      py      :     0.021698
 72 H s       :     0.817560  s :     0.817560
      pz      :     0.021561  p :     0.058280
      px      :     0.016963
      py      :     0.019756
 73 H s       :     0.814801  s :     0.814801
      pz      :     0.022116  p :     0.072728
      px      :     0.034251
      py      :     0.016362
 74 H s       :     0.815122  s :     0.815122
      pz      :     0.035253  p :     0.062938
      px      :     0.014134
      py      :     0.013552
 75 C s       :     2.768863  s :     2.768863
      pz      :     1.006747  p :     3.004812
      px      :     0.995622
      py      :     1.002443
      dz2     :     0.083638  d :     0.431498
      dxz     :     0.065352
      dyz     :     0.075667
      dx2y2   :     0.107521
      dxy     :     0.099320
      f0      :     0.007241  f :     0.047867
      f+1     :     0.005132
      f-1     :     0.003045
      f+2     :     0.007247
      f-2     :     0.006945
      f+3     :     0.008335
      f-3     :     0.009922
 76 C s       :     2.774981  s :     2.774981
      pz      :     0.998246  p :     3.006393
      px      :     1.004571
      py      :     1.003576
      dz2     :     0.073552  d :     0.419100
      dxz     :     0.054024
      dyz     :     0.100859
      dx2y2   :     0.109003
      dxy     :     0.081663
      f0      :     0.004833  f :     0.045143
      f+1     :     0.003450
      f-1     :     0.007845
      f+2     :     0.006418
      f-2     :     0.006978
      f+3     :     0.007206
      f-3     :     0.008413
 77 C s       :     2.780184  s :     2.780184
      pz      :     1.011560  p :     3.007346
      px      :     1.004769
      py      :     0.991017
      dz2     :     0.080246  d :     0.402205
      dxz     :     0.084157
      dyz     :     0.063838
      dx2y2   :     0.099359
      dxy     :     0.074605
      f0      :     0.005568  f :     0.044037
      f+1     :     0.007980
      f-1     :     0.003970
      f+2     :     0.005627
      f-2     :     0.005429
      f+3     :     0.007624
      f-3     :     0.007840
 78 C s       :     2.778070  s :     2.778070
      pz      :     1.008074  p :     3.010618
      px      :     1.008519
      py      :     0.994025
      dz2     :     0.098099  d :     0.411073
      dxz     :     0.062832
      dyz     :     0.060255
      dx2y2   :     0.079103
      dxy     :     0.110784
      f0      :     0.006072  f :     0.044088
      f+1     :     0.003427
      f-1     :     0.004322
      f+2     :     0.006792
      f-2     :     0.008572
      f+3     :     0.008450
      f-3     :     0.006454
 79 C s       :     2.791115  s :     2.791115
      pz      :     1.005546  p :     2.997737
      px      :     1.002725
      py      :     0.989467
      dz2     :     0.059953  d :     0.395027
      dxz     :     0.093102
      dyz     :     0.077093
      dx2y2   :     0.082207
      dxy     :     0.082672
      f0      :     0.004370  f :     0.042756
      f+1     :     0.007900
      f-1     :     0.005177
      f+2     :     0.005719
      f-2     :     0.004942
      f+3     :     0.008028
      f-3     :     0.006620
 80 H s       :     0.810745  s :     0.810745
      pz      :     0.036387  p :     0.068555
      px      :     0.016668
      py      :     0.015499
 81 H s       :     0.813773  s :     0.813773
      pz      :     0.018268  p :     0.062346
      px      :     0.015329
      py      :     0.028748
 82 H s       :     0.810506  s :     0.810506
      pz      :     0.019181  p :     0.068516
      px      :     0.034812
      py      :     0.014523
 83 H s       :     0.809414  s :     0.809414
      pz      :     0.030314  p :     0.060683
      px      :     0.013141
      py      :     0.017228
 84 H s       :     0.811889  s :     0.811889
      pz      :     0.035778  p :     0.071695
      px      :     0.020350
      py      :     0.015567
 85 H s       :     0.820905  s :     0.820905
      pz      :     0.016730  p :     0.063673
      px      :     0.013786
      py      :     0.033156
 86 H s       :     0.818395  s :     0.818395
      pz      :     0.035751  p :     0.063324
      px      :     0.014611
      py      :     0.012962
 87 H s       :     0.813104  s :     0.813104
      pz      :     0.019030  p :     0.072344
      px      :     0.026619
      py      :     0.026696
 88 H s       :     0.816348  s :     0.816348
      pz      :     0.017140  p :     0.058510
      px      :     0.015027
      py      :     0.026343
 89 H s       :     0.808290  s :     0.808290
      pz      :     0.033349  p :     0.070312
      px      :     0.021486
      py      :     0.015477


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.1544     6.0000    -0.1544     4.0376     3.7098     0.3278
  1 C      6.1365     6.0000    -0.1365     3.9969     3.6700     0.3270
  2 C      6.1868     6.0000    -0.1868     4.0031     3.6800     0.3231
  3 C      6.1888     6.0000    -0.1888     3.9934     3.6687     0.3247
  4 C      6.1309     6.0000    -0.1309     4.0109     3.6903     0.3207
  5 H      0.9143     1.0000     0.0857     0.9845     0.9311     0.0534
  6 H      0.9361     1.0000     0.0639     0.9987     0.9444     0.0542
  7 H      0.9376     1.0000     0.0624     1.0019     0.9459     0.0560
  8 H      0.9082     1.0000     0.0918     0.9852     0.9332     0.0520
  9 H      0.9109     1.0000     0.0891     0.9832     0.9332     0.0500
 10 H      0.9267     1.0000     0.0733     0.9972     0.9440     0.0531
 11 H      0.9165     1.0000     0.0835     0.9915     0.9409     0.0506
 12 H      0.9257     1.0000     0.0743     0.9872     0.9331     0.0541
 13 H      0.9029     1.0000     0.0971     0.9865     0.9378     0.0486
 14 H      0.9288     1.0000     0.0712     0.9992     0.9480     0.0512
 15 C      6.1777     6.0000    -0.1777     3.9830     3.6579     0.3251
 16 C      6.2191     6.0000    -0.2191     4.0034     3.6682     0.3353
 17 C      6.1438     6.0000    -0.1438     4.0016     3.6807     0.3209
 18 C      6.1553     6.0000    -0.1553     4.0190     3.7003     0.3187
 19 C      6.1871     6.0000    -0.1871     4.0228     3.6992     0.3236
 20 H      0.9186     1.0000     0.0814     0.9810     0.9259     0.0550
 21 H      0.9110     1.0000     0.0890     0.9842     0.9328     0.0513
 22 H      0.9131     1.0000     0.0869     0.9788     0.9245     0.0543
 23 H      0.9092     1.0000     0.0908     0.9861     0.9334     0.0527
 24 H      0.9167     1.0000     0.0833     0.9794     0.9251     0.0544
 25 H      0.9060     1.0000     0.0940     0.9843     0.9343     0.0500
 26 H      0.9075     1.0000     0.0925     0.9827     0.9295     0.0532
 27 H      0.9178     1.0000     0.0822     0.9857     0.9348     0.0508
 28 H      0.8937     1.0000     0.1063     0.9821     0.9303     0.0518
 29 H      0.9208     1.0000     0.0792     0.9904     0.9382     0.0522
 30 C      6.1799     6.0000    -0.1799     4.0246     3.7090     0.3156
 31 C      6.1763     6.0000    -0.1763     4.0003     3.6837     0.3167
 32 C      6.1644     6.0000    -0.1644     3.9912     3.6686     0.3225
 33 C      6.1699     6.0000    -0.1699     3.9870     3.6718     0.3153
 34 C      6.1088     6.0000    -0.1088     3.9763     3.6594     0.3169
 35 H      0.9122     1.0000     0.0878     0.9834     0.9317     0.0517
 36 H      0.9114     1.0000     0.0886     0.9900     0.9414     0.0486
 37 H      0.9048     1.0000     0.0952     0.9822     0.9341     0.0482
 38 H      0.9221     1.0000     0.0779     0.9874     0.9354     0.0519
 39 H      0.9476     1.0000     0.0524     1.0009     0.9459     0.0550
 40 H      0.9050     1.0000     0.0950     0.9785     0.9252     0.0533
 41 H      0.9141     1.0000     0.0859     0.9852     0.9365     0.0488
 42 H      0.9215     1.0000     0.0785     0.9842     0.9309     0.0533
 43 H      0.9481     1.0000     0.0519     1.0054     0.9491     0.0564
 44 H      0.9146     1.0000     0.0854     0.9885     0.9367     0.0517
 45 C      6.1627     6.0000    -0.1627     3.9753     3.6517     0.3237
 46 C      6.2618     6.0000    -0.2618     4.0036     3.6664     0.3372
 47 C      6.1251     6.0000    -0.1251     3.9666     3.6399     0.3267
 48 C      6.1790     6.0000    -0.1790     4.0221     3.7065     0.3156
 49 C      6.1576     6.0000    -0.1576     3.9991     3.6799     0.3191
 50 H      0.9087     1.0000     0.0913     0.9868     0.9357     0.0511
 51 H      0.9256     1.0000     0.0744     0.9905     0.9374     0.0531
 52 H      0.8942     1.0000     0.1058     0.9748     0.9253     0.0494
 53 H      0.9188     1.0000     0.0812     0.9816     0.9258     0.0558
 54 H      0.9146     1.0000     0.0854     0.9862     0.9336     0.0525
 55 H      0.9052     1.0000     0.0948     0.9872     0.9358     0.0514
 56 H      0.9185     1.0000     0.0815     0.9890     0.9360     0.0530
 57 H      0.9060     1.0000     0.0940     0.9829     0.9322     0.0507
 58 H      0.9023     1.0000     0.0977     0.9812     0.9316     0.0497
 59 H      0.9181     1.0000     0.0819     0.9870     0.9341     0.0529
 60 C      6.2105     6.0000    -0.2105     3.9935     3.6673     0.3262
 61 C      6.2151     6.0000    -0.2151     3.9879     3.6599     0.3280
 62 C      6.1093     6.0000    -0.1093     3.9951     3.6812     0.3139
 63 C      6.2006     6.0000    -0.2006     3.9888     3.6603     0.3285
 64 C      6.1427     6.0000    -0.1427     3.9808     3.6595     0.3213
 65 H      0.9133     1.0000     0.0867     0.9870     0.9328     0.0543
 66 H      0.9022     1.0000     0.0978     0.9853     0.9361     0.0492
 67 H      0.9085     1.0000     0.0915     0.9844     0.9319     0.0525
 68 H      0.9150     1.0000     0.0850     0.9829     0.9316     0.0513
 69 H      0.9046     1.0000     0.0954     0.9827     0.9349     0.0479
 70 H      0.9312     1.0000     0.0688     0.9959     0.9462     0.0497
 71 H      0.9051     1.0000     0.0949     0.9830     0.9329     0.0501
 72 H      0.9128     1.0000     0.0872     0.9772     0.9222     0.0550
 73 H      0.9148     1.0000     0.0852     0.9901     0.9402     0.0498
 74 H      0.9058     1.0000     0.0942     0.9860     0.9341     0.0519
 75 C      6.1659     6.0000    -0.1659     4.0109     3.6922     0.3188
 76 C      6.1929     6.0000    -0.1929     4.0147     3.6901     0.3246
 77 C      6.1683     6.0000    -0.1683     3.9873     3.6622     0.3251
 78 C      6.2051     6.0000    -0.2051     4.0227     3.6960     0.3267
 79 C      6.0873     6.0000    -0.0873     3.9646     3.6409     0.3237
 80 H      0.9202     1.0000     0.0798     0.9853     0.9343     0.0510
 81 H      0.9021     1.0000     0.0979     0.9804     0.9288     0.0516
 82 H      0.9030     1.0000     0.0970     0.9868     0.9363     0.0505
 83 H      0.9203     1.0000     0.0797     0.9905     0.9362     0.0543
 84 H      0.9155     1.0000     0.0845     0.9887     0.9381     0.0505
 85 H      0.9167     1.0000     0.0833     0.9861     0.9334     0.0527
 86 H      0.9018     1.0000     0.0982     0.9824     0.9309     0.0516
 87 H      0.9226     1.0000     0.0774     0.9873     0.9357     0.0516
 88 H      0.8963     1.0000     0.1037     0.9850     0.9324     0.0526
 89 H      0.9888     1.0000     0.0112     1.0450     0.9881     0.0569

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9072 B(  0-C ,  4-C ) :   0.9196 B(  0-C ,  5-H ) :   0.9483 
B(  0-C ,  6-H ) :   0.9692 B(  1-C ,  2-C ) :   0.9097 B(  1-C ,  7-H ) :   0.9524 
B(  1-C ,  8-H ) :   0.9415 B(  2-C ,  3-C ) :   0.8947 B(  2-C ,  9-H ) :   0.9560 
B(  2-C , 10-H ) :   0.9550 B(  3-C ,  4-C ) :   0.9060 B(  3-C , 11-H ) :   0.9581 
B(  3-C , 12-H ) :   0.9506 B(  4-C , 13-H ) :   0.9482 B(  4-C , 14-H ) :   0.9497 
B( 15-C , 16-C ) :   0.8996 B( 15-C , 19-C ) :   0.9091 B( 15-C , 20-H ) :   0.9459 
B( 15-C , 21-H ) :   0.9509 B( 16-C , 17-C ) :   0.9033 B( 16-C , 22-H ) :   0.9517 
B( 16-C , 23-H ) :   0.9435 B( 17-C , 18-C ) :   0.9166 B( 17-C , 24-H ) :   0.9496 
B( 17-C , 25-H ) :   0.9457 B( 18-C , 19-C ) :   0.9081 B( 18-C , 26-H ) :   0.9460 
B( 18-C , 27-H ) :   0.9545 B( 19-C , 28-H ) :   0.9452 B( 19-C , 29-H ) :   0.9593 
B( 30-C , 31-C ) :   0.9075 B( 30-C , 34-C ) :   0.9125 B( 30-C , 35-H ) :   0.9499 
B( 30-C , 36-H ) :   0.9548 B( 31-C , 32-C ) :   0.9038 B( 31-C , 37-H ) :   0.9536 
B( 31-C , 38-H ) :   0.9553 B( 32-C , 33-C ) :   0.8975 B( 32-C , 39-H ) :   0.9582 
B( 32-C , 40-H ) :   0.9463 B( 33-C , 34-C ) :   0.8944 B( 33-C , 41-H ) :   0.9596 
B( 33-C , 42-H ) :   0.9471 B( 34-C , 43-H ) :   0.9611 B( 34-C , 44-H ) :   0.9472 
B( 45-C , 46-C ) :   0.8989 B( 45-C , 49-C ) :   0.8947 B( 45-C , 50-H ) :   0.9519 
B( 45-C , 51-H ) :   0.9517 B( 46-C , 47-C ) :   0.8883 B( 46-C , 52-H ) :   0.9537 
B( 46-C , 53-H ) :   0.9466 B( 47-C , 48-C ) :   0.9158 B( 47-C , 54-H ) :   0.9518 
B( 47-C , 55-H ) :   0.9442 B( 48-C , 49-C ) :   0.9169 B( 48-C , 56-H ) :   0.9527 
B( 48-C , 57-H ) :   0.9490 B( 49-C , 58-H ) :   0.9517 B( 49-C , 59-H ) :   0.9554 
B( 60-C , 61-C ) :   0.8926 B( 60-C , 64-C ) :   0.8964 B( 60-C , 65-H ) :   0.9519 
B( 60-C , 66-H ) :   0.9571 B( 61-C , 62-C ) :   0.9059 B( 61-C , 67-H ) :   0.9516 
B( 61-C , 68-H ) :   0.9520 B( 62-C , 63-C ) :   0.9034 B( 62-C , 69-H ) :   0.9478 
B( 62-C , 70-H ) :   0.9625 B( 63-C , 64-C ) :   0.9004 B( 63-C , 71-H ) :   0.9542 
B( 63-C , 72-H ) :   0.9471 B( 64-C , 73-H ) :   0.9604 B( 64-C , 74-H ) :   0.9463 
B( 75-C , 76-C ) :   0.9165 B( 75-C , 79-C ) :   0.8873 B( 75-C , 80-H ) :   0.9645 
B( 75-C , 81-H ) :   0.9443 B( 76-C , 77-C ) :   0.9017 B( 76-C , 82-H ) :   0.9477 
B( 76-C , 83-H ) :   0.9525 B( 77-C , 78-C ) :   0.9000 B( 77-C , 84-H ) :   0.9553 
B( 77-C , 85-H ) :   0.9482 B( 78-C , 79-C ) :   0.9063 B( 78-C , 86-H ) :   0.9483 
B( 78-C , 87-H ) :   0.9592 B( 79-C , 88-H ) :   0.9343 B( 79-C , 89-H ) :   0.9652 



                *******************************************
                * 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 :   -0.210086
   1 C :   -0.190735
   2 C :   -0.241087
   3 C :   -0.237179
   4 C :   -0.188530
   5 H :    0.110154
   6 H :    0.095300
   7 H :    0.091250
   8 H :    0.113488
   9 H :    0.114975
  10 H :    0.103072
  11 H :    0.112191
  12 H :    0.099721
  13 H :    0.121482
  14 H :    0.098243
  15 C :   -0.227760
  16 C :   -0.260850
  17 C :   -0.200270
  18 C :   -0.201877
  19 C :   -0.240140
  20 H :    0.107025
  21 H :    0.114374
  22 H :    0.112016
  23 H :    0.115157
  24 H :    0.106653
  25 H :    0.117183
  26 H :    0.114151
  27 H :    0.106882
  28 H :    0.127960
  29 H :    0.111344
  30 C :   -0.224102
  31 C :   -0.231185
  32 C :   -0.216008
  33 C :   -0.223141
  34 C :   -0.167942
  35 H :    0.110593
  36 H :    0.113686
  37 H :    0.119695
  38 H :    0.105676
  39 H :    0.083150
  40 H :    0.119168
  41 H :    0.111524
  42 H :    0.103443
  43 H :    0.086331
  44 H :    0.108615
  45 C :   -0.212892
  46 C :   -0.299916
  47 C :   -0.182221
  48 C :   -0.218914
  49 C :   -0.209836
  50 H :    0.114441
  51 H :    0.100750
  52 H :    0.134095
  53 H :    0.105319
  54 H :    0.110839
  55 H :    0.113587
  56 H :    0.106936
  57 H :    0.114862
  58 H :    0.118891
  59 H :    0.107848
  60 C :   -0.254919
  61 C :   -0.257849
  62 C :   -0.178120
  63 C :   -0.242192
  64 C :   -0.196093
  65 H :    0.112484
  66 H :    0.121639
  67 H :    0.116377
  68 H :    0.113024
  69 H :    0.117328
  70 H :    0.099742
  71 H :    0.115410
  72 H :    0.113190
  73 H :    0.110587
  74 H :    0.117757
  75 C :   -0.218840
  76 C :   -0.242074
  77 C :   -0.219351
  78 C :   -0.249597
  79 C :   -0.150820
  80 H :    0.108483
  81 H :    0.118632
  82 H :    0.123150
  83 H :    0.109212
  84 H :    0.110367
  85 H :    0.107806
  86 H :    0.120870
  87 H :    0.105860
  88 H :    0.123157
  89 H :    0.047382
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.260435
   1 C :   -0.263826
   2 C :   -0.264902
   3 C :   -0.254831
   4 C :   -0.238432
   5 H :    0.133232
   6 H :    0.124638
   7 H :    0.141818
   8 H :    0.133375
   9 H :    0.124678
  10 H :    0.132052
  11 H :    0.126428
  12 H :    0.124340
  13 H :    0.125544
  14 H :    0.127223
  15 C :   -0.270658
  16 C :   -0.259491
  17 C :   -0.268569
  18 C :   -0.254039
  19 C :   -0.265428
  20 H :    0.130161
  21 H :    0.129144
  22 H :    0.136414
  23 H :    0.119879
  24 H :    0.142669
  25 H :    0.120866
  26 H :    0.138187
  27 H :    0.126037
  28 H :    0.133443
  29 H :    0.131109
  30 C :   -0.252046
  31 C :   -0.252339
  32 C :   -0.263286
  33 C :   -0.272216
  34 C :   -0.271773
  35 H :    0.134060
  36 H :    0.123307
  37 H :    0.118370
  38 H :    0.134152
  39 H :    0.129324
  40 H :    0.138011
  41 H :    0.117080
  42 H :    0.137835
  43 H :    0.147722
  44 H :    0.135221
  45 C :   -0.254857
  46 C :   -0.265546
  47 C :   -0.253315
  48 C :   -0.279374
  49 C :   -0.262390
  50 H :    0.129989
  51 H :    0.125761
  52 H :    0.114319
  53 H :    0.133805
  54 H :    0.131279
  55 H :    0.132557
  56 H :    0.142908
  57 H :    0.135396
  58 H :    0.126216
  59 H :    0.140007
  60 C :   -0.252239
  61 C :   -0.247653
  62 C :   -0.249470
  63 C :   -0.262700
  64 C :   -0.250124
  65 H :    0.132210
  66 H :    0.117540
  67 H :    0.130065
  68 H :    0.118971
  69 H :    0.121004
  70 H :    0.123514
  71 H :    0.125296
  72 H :    0.135264
  73 H :    0.121152
  74 H :    0.132082
  75 C :   -0.272257
  76 C :   -0.265620
  77 C :   -0.253207
  78 C :   -0.262539
  79 C :   -0.245615
  80 H :    0.130096
  81 H :    0.133880
  82 H :    0.130588
  83 H :    0.140219
  84 H :    0.125486
  85 H :    0.124938
  86 H :    0.128531
  87 H :    0.123873
  88 H :    0.135853
  89 H :    0.130062

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.791273  s :     2.791273
      pz      :     1.022271  p :     3.019920
      px      :     0.991476
      py      :     1.006173
      dz2     :     0.048805  d :     0.404994
      dxz     :     0.084050
      dyz     :     0.092863
      dx2y2   :     0.091409
      dxy     :     0.087867
      f0      :     0.003375  f :     0.044248
      f+1     :     0.007549
      f-1     :     0.006011
      f+2     :     0.005813
      f-2     :     0.005026
      f+3     :     0.006763
      f-3     :     0.009711
  1 C s       :     2.789416  s :     2.789416
      pz      :     1.013981  p :     3.023072
      px      :     1.004835
      py      :     1.004256
      dz2     :     0.062664  d :     0.405510
      dxz     :     0.084371
      dyz     :     0.071968
      dx2y2   :     0.091683
      dxy     :     0.094825
      f0      :     0.004605  f :     0.045828
      f+1     :     0.004237
      f-1     :     0.006564
      f+2     :     0.005410
      f-2     :     0.007537
      f+3     :     0.007940
      f-3     :     0.009535
  2 C s       :     2.777142  s :     2.777142
      pz      :     1.023572  p :     3.034552
      px      :     0.999892
      py      :     1.011088
      dz2     :     0.068325  d :     0.407300
      dxz     :     0.069036
      dyz     :     0.078838
      dx2y2   :     0.099461
      dxy     :     0.091640
      f0      :     0.005366  f :     0.045908
      f+1     :     0.006098
      f-1     :     0.003671
      f+2     :     0.006568
      f-2     :     0.006899
      f+3     :     0.009567
      f-3     :     0.007740
  3 C s       :     2.780440  s :     2.780440
      pz      :     1.030872  p :     3.031995
      px      :     1.008931
      py      :     0.992193
      dz2     :     0.047417  d :     0.398135
      dxz     :     0.083973
      dyz     :     0.085422
      dx2y2   :     0.096080
      dxy     :     0.085243
      f0      :     0.003466  f :     0.044262
      f+1     :     0.005411
      f-1     :     0.007907
      f+2     :     0.006105
      f-2     :     0.004387
      f+3     :     0.009841
      f-3     :     0.007144
  4 C s       :     2.784526  s :     2.784526
      pz      :     1.032726  p :     3.035761
      px      :     1.003217
      py      :     0.999817
      dz2     :     0.081397  d :     0.375658
      dxz     :     0.056238
      dyz     :     0.059809
      dx2y2   :     0.084851
      dxy     :     0.093363
      f0      :     0.006380  f :     0.042489
      f+1     :     0.003163
      f-1     :     0.003063
      f+2     :     0.007449
      f-2     :     0.007124
      f+3     :     0.007719
      f-3     :     0.007590
  5 H s       :     0.803899  s :     0.803899
      pz      :     0.024761  p :     0.062869
      px      :     0.013631
      py      :     0.024476
  6 H s       :     0.808102  s :     0.808102
      pz      :     0.029454  p :     0.067259
      px      :     0.021405
      py      :     0.016400
  7 H s       :     0.796293  s :     0.796293
      pz      :     0.022884  p :     0.061889
      px      :     0.023546
      py      :     0.015459
  8 H s       :     0.803567  s :     0.803567
      pz      :     0.032521  p :     0.063058
      px      :     0.016339
      py      :     0.014199
  9 H s       :     0.803174  s :     0.803174
      pz      :     0.024412  p :     0.072148
      px      :     0.017382
      py      :     0.030354
 10 H s       :     0.801399  s :     0.801399
      pz      :     0.034618  p :     0.066550
      px      :     0.015447
      py      :     0.016484
 11 H s       :     0.801952  s :     0.801952
      pz      :     0.029514  p :     0.071620
      px      :     0.017906
      py      :     0.024200
 12 H s       :     0.806939  s :     0.806939
      pz      :     0.025399  p :     0.068721
      px      :     0.028315
      py      :     0.015007
 13 H s       :     0.802557  s :     0.802557
      pz      :     0.039104  p :     0.071899
      px      :     0.016605
      py      :     0.016190
 14 H s       :     0.801406  s :     0.801406
      pz      :     0.022008  p :     0.071371
      px      :     0.023700
      py      :     0.025663
 15 C s       :     2.786018  s :     2.786018
      pz      :     1.006150  p :     3.029318
      px      :     1.023113
      py      :     1.000055
      dz2     :     0.074469  d :     0.410587
      dxz     :     0.105787
      dyz     :     0.092438
      dx2y2   :     0.063194
      dxy     :     0.074699
      f0      :     0.009852  f :     0.044736
      f+1     :     0.004856
      f-1     :     0.006810
      f+2     :     0.005972
      f-2     :     0.006384
      f+3     :     0.004219
      f-3     :     0.006642
 16 C s       :     2.801168  s :     2.801168
      pz      :     0.998756  p :     3.028969
      px      :     1.027036
      py      :     1.003176
      dz2     :     0.089229  d :     0.388359
      dxz     :     0.055109
      dyz     :     0.107853
      dx2y2   :     0.084889
      dxy     :     0.051279
      f0      :     0.007046  f :     0.040994
      f+1     :     0.008097
      f-1     :     0.006496
      f+2     :     0.004456
      f-2     :     0.004396
      f+3     :     0.004714
      f-3     :     0.005790
 17 C s       :     2.782946  s :     2.782946
      pz      :     0.992439  p :     3.028430
      px      :     1.018856
      py      :     1.017134
      dz2     :     0.096647  d :     0.411000
      dxz     :     0.084719
      dyz     :     0.081016
      dx2y2   :     0.080249
      dxy     :     0.068369
      f0      :     0.006584  f :     0.046193
      f+1     :     0.005277
      f-1     :     0.010420
      f+2     :     0.008397
      f-2     :     0.005304
      f+3     :     0.006269
      f-3     :     0.003941
 18 C s       :     2.782659  s :     2.782659
      pz      :     0.995104  p :     3.021700
      px      :     1.029369
      py      :     0.997226
      dz2     :     0.070800  d :     0.404445
      dxz     :     0.076670
      dyz     :     0.097507
      dx2y2   :     0.080546
      dxy     :     0.078922
      f0      :     0.005435  f :     0.045235
      f+1     :     0.005252
      f-1     :     0.009039
      f+2     :     0.005085
      f-2     :     0.006951
      f+3     :     0.004265
      f-3     :     0.009208
 19 C s       :     2.776784  s :     2.776784
      pz      :     1.000603  p :     3.039709
      px      :     1.046632
      py      :     0.992474
      dz2     :     0.106748  d :     0.404297
      dxz     :     0.062831
      dyz     :     0.097135
      dx2y2   :     0.087411
      dxy     :     0.050173
      f0      :     0.007468  f :     0.044637
      f+1     :     0.007697
      f-1     :     0.008206
      f+2     :     0.006303
      f-2     :     0.006721
      f+3     :     0.004906
      f-3     :     0.003336
 20 H s       :     0.808631  s :     0.808631
      pz      :     0.022301  p :     0.061208
      px      :     0.024546
      py      :     0.014360
 21 H s       :     0.803229  s :     0.803229
      pz      :     0.019582  p :     0.067627
      px      :     0.023941
      py      :     0.024104
 22 H s       :     0.801049  s :     0.801049
      pz      :     0.013343  p :     0.062537
      px      :     0.033898
      py      :     0.015296
 23 H s       :     0.813062  s :     0.813062
      pz      :     0.026292  p :     0.067059
      px      :     0.015428
      py      :     0.025339
 24 H s       :     0.798655  s :     0.798655
      pz      :     0.016363  p :     0.058676
      px      :     0.030018
      py      :     0.012296
 25 H s       :     0.809029  s :     0.809029
      pz      :     0.015832  p :     0.070105
      px      :     0.021398
      py      :     0.032875
 26 H s       :     0.802369  s :     0.802369
      pz      :     0.025884  p :     0.059444
      px      :     0.019094
      py      :     0.014467
 27 H s       :     0.802427  s :     0.802427
      pz      :     0.018161  p :     0.071536
      px      :     0.033861
      py      :     0.019513
 28 H s       :     0.801704  s :     0.801704
      pz      :     0.013074  p :     0.064853
      px      :     0.017707
      py      :     0.034072
 29 H s       :     0.796209  s :     0.796209
      pz      :     0.017086  p :     0.072682
      px      :     0.037835
      py      :     0.017760
 30 C s       :     2.771032  s :     2.771032
      pz      :     1.026339  p :     3.026606
      px      :     1.001955
      py      :     0.998312
      dz2     :     0.067777  d :     0.407497
      dxz     :     0.085711
      dyz     :     0.063716
      dx2y2   :     0.097804
      dxy     :     0.092488
      f0      :     0.005489  f :     0.046910
      f+1     :     0.003863
      f-1     :     0.004600
      f+2     :     0.005946
      f-2     :     0.007299
      f+3     :     0.008826
      f-3     :     0.010888
 31 C s       :     2.767831  s :     2.767831
      pz      :     1.039850  p :     3.027738
      px      :     0.991852
      py      :     0.996036
      dz2     :     0.050846  d :     0.410569
      dxz     :     0.073333
      dyz     :     0.087569
      dx2y2   :     0.106829
      dxy     :     0.091991
      f0      :     0.003954  f :     0.046202
      f+1     :     0.005164
      f-1     :     0.005873
      f+2     :     0.007266
      f-2     :     0.005079
      f+3     :     0.007649
      f-3     :     0.011217
 32 C s       :     2.778350  s :     2.778350
      pz      :     1.025621  p :     3.017152
      px      :     0.992102
      py      :     0.999429
      dz2     :     0.045443  d :     0.420652
      dxz     :     0.087581
      dyz     :     0.080639
      dx2y2   :     0.097876
      dxy     :     0.109112
      f0      :     0.005023  f :     0.047132
      f+1     :     0.004815
      f-1     :     0.004554
      f+2     :     0.005905
      f-2     :     0.006434
      f+3     :     0.010845
      f-3     :     0.009557
 33 C s       :     2.761947  s :     2.761947
      pz      :     1.022358  p :     3.026541
      px      :     1.001259
      py      :     1.002923
      dz2     :     0.048071  d :     0.433464
      dxz     :     0.106055
      dyz     :     0.076445
      dx2y2   :     0.098711
      dxy     :     0.104183
      f0      :     0.005647  f :     0.050264
      f+1     :     0.005304
      f-1     :     0.004535
      f+2     :     0.006162
      f-2     :     0.006605
      f+3     :     0.013221
      f-3     :     0.008790
 34 C s       :     2.769723  s :     2.769723
      pz      :     1.009839  p :     3.012558
      px      :     1.002479
      py      :     1.000241
      dz2     :     0.058763  d :     0.440069
      dxz     :     0.069508
      dyz     :     0.089979
      dx2y2   :     0.118671
      dxy     :     0.103148
      f0      :     0.006661  f :     0.049424
      f+1     :     0.004335
      f-1     :     0.005319
      f+2     :     0.006343
      f-2     :     0.005630
      f+3     :     0.011663
      f-3     :     0.009473
 35 H s       :     0.802651  s :     0.802651
      pz      :     0.033379  p :     0.063290
      px      :     0.015650
      py      :     0.014261
 36 H s       :     0.803467  s :     0.803467
      pz      :     0.025445  p :     0.073227
      px      :     0.030185
      py      :     0.017597
 37 H s       :     0.806782  s :     0.806782
      pz      :     0.033859  p :     0.074848
      px      :     0.019505
      py      :     0.021483
 38 H s       :     0.797503  s :     0.797503
      pz      :     0.026546  p :     0.068345
      px      :     0.016268
      py      :     0.025531
 39 H s       :     0.804382  s :     0.804382
      pz      :     0.031321  p :     0.066294
      px      :     0.018205
      py      :     0.016769
 40 H s       :     0.801898  s :     0.801898
      pz      :     0.024493  p :     0.060091
      px      :     0.017962
      py      :     0.017636
 41 H s       :     0.808685  s :     0.808685
      pz      :     0.029573  p :     0.074235
      px      :     0.023770
      py      :     0.020891
 42 H s       :     0.801196  s :     0.801196
      pz      :     0.029618  p :     0.060969
      px      :     0.017486
      py      :     0.013865
 43 H s       :     0.789475  s :     0.789475
      pz      :     0.031804  p :     0.062803
      px      :     0.014198
      py      :     0.016801
 44 H s       :     0.800790  s :     0.800790
      pz      :     0.025104  p :     0.063989
      px      :     0.013965
      py      :     0.024920
 45 C s       :     2.784261  s :     2.784261
      pz      :     1.001785  p :     3.029870
      px      :     1.033782
      py      :     0.994303
      dz2     :     0.096057  d :     0.396736
      dxz     :     0.069986
      dyz     :     0.099412
      dx2y2   :     0.050275
      dxy     :     0.081006
      f0      :     0.006903  f :     0.043990
      f+1     :     0.006966
      f-1     :     0.010016
      f+2     :     0.005187
      f-2     :     0.005668
      f+3     :     0.003880
      f-3     :     0.005369
 46 C s       :     2.789982  s :     2.789982
      pz      :     0.997674  p :     3.035674
      px      :     1.042644
      py      :     0.995356
      dz2     :     0.083230  d :     0.397149
      dxz     :     0.090433
      dyz     :     0.095500
      dx2y2   :     0.057334
      dxy     :     0.070652
      f0      :     0.008307  f :     0.042741
      f+1     :     0.005219
      f-1     :     0.008951
      f+2     :     0.005861
      f-2     :     0.005200
      f+3     :     0.004400
      f-3     :     0.004804
 47 C s       :     2.796183  s :     2.796183
      pz      :     1.006025  p :     3.020561
      px      :     1.026809
      py      :     0.987727
      dz2     :     0.084379  d :     0.393058
      dxz     :     0.069695
      dyz     :     0.086710
      dx2y2   :     0.094333
      dxy     :     0.057940
      f0      :     0.007631  f :     0.043514
      f+1     :     0.005812
      f-1     :     0.007252
      f+2     :     0.006158
      f-2     :     0.004976
      f+3     :     0.007817
      f-3     :     0.003868
 48 C s       :     2.771640  s :     2.771640
      pz      :     1.004641  p :     3.026507
      px      :     1.017259
      py      :     1.004607
      dz2     :     0.127385  d :     0.432483
      dxz     :     0.066066
      dyz     :     0.098400
      dx2y2   :     0.043127
      dxy     :     0.097505
      f0      :     0.007774  f :     0.048743
      f+1     :     0.009195
      f-1     :     0.008776
      f+2     :     0.008665
      f-2     :     0.006343
      f+3     :     0.002261
      f-3     :     0.005728
 49 C s       :     2.776251  s :     2.776251
      pz      :     1.006379  p :     3.026805
      px      :     1.029190
      py      :     0.991236
      dz2     :     0.065375  d :     0.412365
      dxz     :     0.108455
      dyz     :     0.093778
      dx2y2   :     0.083345
      dxy     :     0.061411
      f0      :     0.008893  f :     0.046969
      f+1     :     0.002665
      f-1     :     0.010426
      f+2     :     0.007229
      f-2     :     0.006124
      f+3     :     0.007488
      f-3     :     0.004144
 50 H s       :     0.801346  s :     0.801346
      pz      :     0.016578  p :     0.068665
      px      :     0.033782
      py      :     0.018304
 51 H s       :     0.807518  s :     0.807518
      pz      :     0.016960  p :     0.066720
      px      :     0.026812
      py      :     0.022948
 52 H s       :     0.809738  s :     0.809738
      pz      :     0.020749  p :     0.075943
      px      :     0.028733
      py      :     0.026460
 53 H s       :     0.807494  s :     0.807494
      pz      :     0.017624  p :     0.058701
      px      :     0.027232
      py      :     0.013845
 54 H s       :     0.803160  s :     0.803160
      pz      :     0.014072  p :     0.065561
      px      :     0.036612
      py      :     0.014877
 55 H s       :     0.801886  s :     0.801886
      pz      :     0.027750  p :     0.065557
      px      :     0.022168
      py      :     0.015640
 56 H s       :     0.792346  s :     0.792346
      pz      :     0.014864  p :     0.064747
      px      :     0.026174
      py      :     0.023708
 57 H s       :     0.799244  s :     0.799244
      pz      :     0.013978  p :     0.065360
      px      :     0.032390
      py      :     0.018992
 58 H s       :     0.803070  s :     0.803070
      pz      :     0.024226  p :     0.070714
      px      :     0.030104
      py      :     0.016383
 59 H s       :     0.798215  s :     0.798215
      pz      :     0.019256  p :     0.061778
      px      :     0.028144
      py      :     0.014378
 60 C s       :     2.786800  s :     2.786800
      pz      :     1.026615  p :     3.040465
      px      :     1.011819
      py      :     1.002031
      dz2     :     0.069245  d :     0.383765
      dxz     :     0.063013
      dyz     :     0.080131
      dx2y2   :     0.080521
      dxy     :     0.090854
      f0      :     0.004537  f :     0.041208
      f+1     :     0.005544
      f-1     :     0.004843
      f+2     :     0.005379
      f-2     :     0.006829
      f+3     :     0.006979
      f-3     :     0.007097
 61 C s       :     2.788845  s :     2.788845
      pz      :     1.023167  p :     3.028575
      px      :     1.009679
      py      :     0.995730
      dz2     :     0.052893  d :     0.388174
      dxz     :     0.078781
      dyz     :     0.090751
      dx2y2   :     0.098057
      dxy     :     0.067692
      f0      :     0.004423  f :     0.042059
      f+1     :     0.004840
      f-1     :     0.007427
      f+2     :     0.006566
      f-2     :     0.003993
      f+3     :     0.008607
      f-3     :     0.006201
 62 C s       :     2.769468  s :     2.769468
      pz      :     1.030221  p :     3.039221
      px      :     1.015122
      py      :     0.993878
      dz2     :     0.098558  d :     0.395449
      dxz     :     0.048387
      dyz     :     0.069326
      dx2y2   :     0.089222
      dxy     :     0.089955
      f0      :     0.004582  f :     0.045333
      f+1     :     0.005170
      f-1     :     0.005094
      f+2     :     0.009449
      f-2     :     0.007596
      f+3     :     0.006113
      f-3     :     0.007330
 63 C s       :     2.790389  s :     2.790389
      pz      :     1.018623  p :     3.020495
      px      :     1.002855
      py      :     0.999016
      dz2     :     0.053788  d :     0.407357
      dxz     :     0.086689
      dyz     :     0.092568
      dx2y2   :     0.066696
      dxy     :     0.107616
      f0      :     0.005524  f :     0.044460
      f+1     :     0.006808
      f-1     :     0.005094
      f+2     :     0.005007
      f-2     :     0.006664
      f+3     :     0.008064
      f-3     :     0.007299
 64 C s       :     2.787131  s :     2.787131
      pz      :     1.026365  p :     3.033839
      px      :     1.019216
      py      :     0.988258
      dz2     :     0.078501  d :     0.387009
      dxz     :     0.061246
      dyz     :     0.069966
      dx2y2   :     0.095808
      dxy     :     0.081488
      f0      :     0.005283  f :     0.042145
      f+1     :     0.003069
      f-1     :     0.005140
      f+2     :     0.007455
      f-2     :     0.006902
      f+3     :     0.007061
      f-3     :     0.007236
 65 H s       :     0.804933  s :     0.804933
      pz      :     0.032031  p :     0.062857
      px      :     0.014342
      py      :     0.016484
 66 H s       :     0.805824  s :     0.805824
      pz      :     0.023351  p :     0.076636
      px      :     0.022066
      py      :     0.031220
 67 H s       :     0.804936  s :     0.804936
      pz      :     0.027582  p :     0.065000
      px      :     0.014183
      py      :     0.023235
 68 H s       :     0.808872  s :     0.808872
      pz      :     0.022615  p :     0.072158
      px      :     0.032607
      py      :     0.016935
 69 H s       :     0.805209  s :     0.805209
      pz      :     0.038125  p :     0.073787
      px      :     0.018537
      py      :     0.017125
 70 H s       :     0.801193  s :     0.801193
      pz      :     0.019229  p :     0.075293
      px      :     0.034047
      py      :     0.022016
 71 H s       :     0.806690  s :     0.806690
      pz      :     0.021046  p :     0.068014
      px      :     0.024786
      py      :     0.022182
 72 H s       :     0.805211  s :     0.805211
      pz      :     0.021932  p :     0.059525
      px      :     0.017391
      py      :     0.020202
 73 H s       :     0.804856  s :     0.804856
      pz      :     0.022606  p :     0.073992
      px      :     0.034376
      py      :     0.017010
 74 H s       :     0.803800  s :     0.803800
      pz      :     0.035247  p :     0.064118
      px      :     0.014713
      py      :     0.014157
 75 C s       :     2.774599  s :     2.774599
      pz      :     1.019400  p :     3.028714
      px      :     0.999859
      py      :     1.009455
      dz2     :     0.078999  d :     0.421360
      dxz     :     0.064987
      dyz     :     0.074159
      dx2y2   :     0.106022
      dxy     :     0.097193
      f0      :     0.007009  f :     0.047583
      f+1     :     0.005157
      f-1     :     0.002985
      f+2     :     0.007179
      f-2     :     0.006953
      f+3     :     0.008198
      f-3     :     0.010101
 76 C s       :     2.781129  s :     2.781129
      pz      :     1.010242  p :     3.030717
      px      :     1.013486
      py      :     1.006989
      dz2     :     0.070901  d :     0.408930
      dxz     :     0.052470
      dyz     :     0.098284
      dx2y2   :     0.106871
      dxy     :     0.080404
      f0      :     0.004783  f :     0.044843
      f+1     :     0.003482
      f-1     :     0.007663
      f+2     :     0.006336
      f-2     :     0.007010
      f+3     :     0.007056
      f-3     :     0.008512
 77 C s       :     2.786339  s :     2.786339
      pz      :     1.021646  p :     3.030895
      px      :     1.009934
      py      :     0.999314
      dz2     :     0.078211  d :     0.392212
      dxz     :     0.082325
      dyz     :     0.061226
      dx2y2   :     0.097413
      dxy     :     0.073038
      f0      :     0.005484  f :     0.043762
      f+1     :     0.007806
      f-1     :     0.004008
      f+2     :     0.005613
      f-2     :     0.005423
      f+3     :     0.007685
      f-3     :     0.007743
 78 C s       :     2.783941  s :     2.783941
      pz      :     1.020413  p :     3.033908
      px      :     1.014561
      py      :     0.998934
      dz2     :     0.093912  d :     0.400928
      dxz     :     0.062305
      dyz     :     0.058569
      dx2y2   :     0.078699
      dxy     :     0.107442
      f0      :     0.005821  f :     0.043762
      f+1     :     0.003405
      f-1     :     0.004384
      f+2     :     0.006789
      f-2     :     0.008520
      f+3     :     0.008501
      f-3     :     0.006341
 79 C s       :     2.797844  s :     2.797844
      pz      :     1.015020  p :     3.020403
      px      :     1.008453
      py      :     0.996930
      dz2     :     0.059362  d :     0.384867
      dxz     :     0.090780
      dyz     :     0.072761
      dx2y2   :     0.079705
      dxy     :     0.082259
      f0      :     0.004316  f :     0.042500
      f+1     :     0.007784
      f-1     :     0.005195
      f+2     :     0.005609
      f-2     :     0.004927
      f+3     :     0.008029
      f-3     :     0.006641
 80 H s       :     0.799977  s :     0.799977
      pz      :     0.036390  p :     0.069927
      px      :     0.017303
      py      :     0.016234
 81 H s       :     0.802634  s :     0.802634
      pz      :     0.018730  p :     0.063486
      px      :     0.015909
      py      :     0.028846
 82 H s       :     0.799635  s :     0.799635
      pz      :     0.019673  p :     0.069778
      px      :     0.034918
      py      :     0.015187
 83 H s       :     0.797925  s :     0.797925
      pz      :     0.030471  p :     0.061857
      px      :     0.013730
      py      :     0.017655
 84 H s       :     0.801573  s :     0.801573
      pz      :     0.035769  p :     0.072940
      px      :     0.020892
      py      :     0.016279
 85 H s       :     0.810160  s :     0.810160
      pz      :     0.017252  p :     0.064902
      px      :     0.014446
      py      :     0.033203
 86 H s       :     0.806928  s :     0.806928
      pz      :     0.035808  p :     0.064541
      px      :     0.015158
      py      :     0.013576
 87 H s       :     0.802434  s :     0.802434
      pz      :     0.019651  p :     0.073692
      px      :     0.027058
      py      :     0.026983
 88 H s       :     0.804577  s :     0.804577
      pz      :     0.017516  p :     0.059570
      px      :     0.015582
      py      :     0.026472
 89 H s       :     0.798549  s :     0.798549
      pz      :     0.033180  p :     0.071389
      px      :     0.022048
      py      :     0.016161


                      *****************************
                      * 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      6.2101     6.0000    -0.2101     4.0065     3.6828     0.3236
  1 C      6.1907     6.0000    -0.1907     3.9784     3.6560     0.3224
  2 C      6.2411     6.0000    -0.2411     3.9849     3.6663     0.3185
  3 C      6.2372     6.0000    -0.2372     3.9657     3.6455     0.3203
  4 C      6.1885     6.0000    -0.1885     3.9909     3.6743     0.3166
  5 H      0.8898     1.0000     0.1102     0.9772     0.9248     0.0523
  6 H      0.9047     1.0000     0.0953     0.9948     0.9420     0.0528
  7 H      0.9088     1.0000     0.0912     0.9926     0.9380     0.0547
  8 H      0.8865     1.0000     0.1135     0.9814     0.9305     0.0509
  9 H      0.8850     1.0000     0.1150     0.9767     0.9279     0.0488
 10 H      0.8969     1.0000     0.1031     0.9883     0.9365     0.0517
 11 H      0.8878     1.0000     0.1122     0.9822     0.9330     0.0493
 12 H      0.9003     1.0000     0.0997     0.9859     0.9332     0.0527
 13 H      0.8785     1.0000     0.1215     0.9795     0.9319     0.0475
 14 H      0.9018     1.0000     0.0982     0.9914     0.9414     0.0500
 15 C      6.2278     6.0000    -0.2278     3.9748     3.6541     0.3208
 16 C      6.2609     6.0000    -0.2609     3.9793     3.6484     0.3308
 17 C      6.2003     6.0000    -0.2003     3.9918     3.6751     0.3167
 18 C      6.2019     6.0000    -0.2019     4.0009     3.6863     0.3146
 19 C      6.2401     6.0000    -0.2401     4.0085     3.6888     0.3196
 20 H      0.8930     1.0000     0.1070     0.9760     0.9222     0.0538
 21 H      0.8856     1.0000     0.1144     0.9745     0.9242     0.0502
 22 H      0.8880     1.0000     0.1120     0.9693     0.9161     0.0532
 23 H      0.8848     1.0000     0.1152     0.9819     0.9304     0.0515
 24 H      0.8933     1.0000     0.1067     0.9711     0.9177     0.0534
 25 H      0.8828     1.0000     0.1172     0.9811     0.9322     0.0489
 26 H      0.8858     1.0000     0.1142     0.9752     0.9229     0.0523
 27 H      0.8931     1.0000     0.1069     0.9803     0.9307     0.0496
 28 H      0.8720     1.0000     0.1280     0.9740     0.9231     0.0509
 29 H      0.8887     1.0000     0.1113     0.9783     0.9274     0.0509
 30 C      6.2241     6.0000    -0.2241     4.0028     3.6912     0.3116
 31 C      6.2312     6.0000    -0.2312     3.9839     3.6710     0.3129
 32 C      6.2160     6.0000    -0.2160     3.9638     3.6453     0.3185
 33 C      6.2231     6.0000    -0.2231     3.9702     3.6591     0.3111
 34 C      6.1679     6.0000    -0.1679     3.9644     3.6516     0.3128
 35 H      0.8894     1.0000     0.1106     0.9760     0.9253     0.0507
 36 H      0.8863     1.0000     0.1137     0.9818     0.9343     0.0475
 37 H      0.8803     1.0000     0.1197     0.9770     0.9298     0.0471
 38 H      0.8943     1.0000     0.1057     0.9768     0.9260     0.0508
 39 H      0.9168     1.0000     0.0832     0.9977     0.9442     0.0535
 40 H      0.8808     1.0000     0.1192     0.9709     0.9187     0.0522
 41 H      0.8885     1.0000     0.1115     0.9803     0.9327     0.0476
 42 H      0.8966     1.0000     0.1034     0.9755     0.9233     0.0523
 43 H      0.9137     1.0000     0.0863     0.9990     0.9441     0.0548
 44 H      0.8914     1.0000     0.1086     0.9808     0.9301     0.0507
 45 C      6.2129     6.0000    -0.2129     3.9663     3.6470     0.3194
 46 C      6.2999     6.0000    -0.2999     3.9854     3.6532     0.3322
 47 C      6.1822     6.0000    -0.1822     3.9564     3.6337     0.3227
 48 C      6.2189     6.0000    -0.2189     4.0000     3.6888     0.3112
 49 C      6.2098     6.0000    -0.2098     3.9852     3.6701     0.3151
 50 H      0.8856     1.0000     0.1144     0.9787     0.9287     0.0500
 51 H      0.8992     1.0000     0.1008     0.9868     0.9350     0.0518
 52 H      0.8659     1.0000     0.1341     0.9676     0.9196     0.0480
 53 H      0.8947     1.0000     0.1053     0.9734     0.9187     0.0547
 54 H      0.8892     1.0000     0.1108     0.9812     0.9298     0.0514
 55 H      0.8864     1.0000     0.1136     0.9808     0.9303     0.0505
 56 H      0.8931     1.0000     0.1069     0.9805     0.9286     0.0519
 57 H      0.8851     1.0000     0.1149     0.9767     0.9269     0.0498
 58 H      0.8811     1.0000     0.1189     0.9761     0.9274     0.0487
 59 H      0.8922     1.0000     0.1078     0.9777     0.9258     0.0519
 60 C      6.2549     6.0000    -0.2549     3.9841     3.6621     0.3219
 61 C      6.2578     6.0000    -0.2578     3.9675     3.6439     0.3236
 62 C      6.1781     6.0000    -0.1781     3.9813     3.6710     0.3102
 63 C      6.2422     6.0000    -0.2422     3.9667     3.6425     0.3242
 64 C      6.1961     6.0000    -0.1961     3.9666     3.6492     0.3174
 65 H      0.8875     1.0000     0.1125     0.9795     0.9264     0.0531
 66 H      0.8784     1.0000     0.1216     0.9771     0.9290     0.0481
 67 H      0.8836     1.0000     0.1164     0.9771     0.9258     0.0513
 68 H      0.8870     1.0000     0.1130     0.9756     0.9256     0.0500
 69 H      0.8827     1.0000     0.1173     0.9782     0.9313     0.0469
 70 H      0.9003     1.0000     0.0997     0.9871     0.9386     0.0485
 71 H      0.8846     1.0000     0.1154     0.9772     0.9281     0.0491
 72 H      0.8868     1.0000     0.1132     0.9714     0.9176     0.0538
 73 H      0.8894     1.0000     0.1106     0.9811     0.9323     0.0488
 74 H      0.8822     1.0000     0.1178     0.9777     0.9268     0.0509
 75 C      6.2188     6.0000    -0.2188     3.9976     3.6830     0.3146
 76 C      6.2421     6.0000    -0.2421     3.9961     3.6759     0.3202
 77 C      6.2194     6.0000    -0.2194     3.9684     3.6473     0.3211
 78 C      6.2496     6.0000    -0.2496     3.9966     3.6741     0.3225
 79 C      6.1508     6.0000    -0.1508     3.9548     3.6351     0.3197
 80 H      0.8915     1.0000     0.1085     0.9783     0.9285     0.0498
 81 H      0.8814     1.0000     0.1186     0.9740     0.9233     0.0507
 82 H      0.8768     1.0000     0.1232     0.9777     0.9285     0.0492
 83 H      0.8908     1.0000     0.1092     0.9838     0.9308     0.0530
 84 H      0.8896     1.0000     0.1104     0.9790     0.9295     0.0494
 85 H      0.8922     1.0000     0.1078     0.9798     0.9282     0.0516
 86 H      0.8791     1.0000     0.1209     0.9751     0.9245     0.0506
 87 H      0.8941     1.0000     0.1059     0.9794     0.9290     0.0504
 88 H      0.8768     1.0000     0.1232     0.9779     0.9263     0.0517
 89 H      0.9526     1.0000     0.0474     1.0353     0.9798     0.0555

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9148 B(  0-C ,  4-C ) :   0.9201 B(  0-C ,  5-H ) :   0.9321 
B(  0-C ,  6-H ) :   0.9527 B(  1-C ,  2-C ) :   0.9146 B(  1-C ,  7-H ) :   0.9365 
B(  1-C ,  8-H ) :   0.9317 B(  2-C ,  3-C ) :   0.8983 B(  2-C ,  9-H ) :   0.9445 
B(  2-C , 10-H ) :   0.9416 B(  3-C ,  4-C ) :   0.9076 B(  3-C , 11-H ) :   0.9469 
B(  3-C , 12-H ) :   0.9372 B(  4-C , 13-H ) :   0.9400 B(  4-C , 14-H ) :   0.9376 
B( 15-C , 16-C ) :   0.9035 B( 15-C , 19-C ) :   0.9245 B( 15-C , 20-H ) :   0.9342 
B( 15-C , 21-H ) :   0.9371 B( 16-C , 17-C ) :   0.9099 B( 16-C , 22-H ) :   0.9382 
B( 16-C , 23-H ) :   0.9312 B( 17-C , 18-C ) :   0.9279 B( 17-C , 24-H ) :   0.9341 
B( 17-C , 25-H ) :   0.9374 B( 18-C , 19-C ) :   0.9128 B( 18-C , 26-H ) :   0.9314 
B( 18-C , 27-H ) :   0.9458 B( 19-C , 28-H ) :   0.9298 B( 19-C , 29-H ) :   0.9474 
B( 30-C , 31-C ) :   0.9109 B( 30-C , 34-C ) :   0.9231 B( 30-C , 35-H ) :   0.9358 
B( 30-C , 36-H ) :   0.9441 B( 31-C , 32-C ) :   0.9125 B( 31-C , 37-H ) :   0.9445 
B( 31-C , 38-H ) :   0.9415 B( 32-C , 33-C ) :   0.9014 B( 32-C , 39-H ) :   0.9430 
B( 32-C , 40-H ) :   0.9332 B( 33-C , 34-C ) :   0.9066 B( 33-C , 41-H ) :   0.9506 
B( 33-C , 42-H ) :   0.9311 B( 34-C , 43-H ) :   0.9463 B( 34-C , 44-H ) :   0.9326 
B( 45-C , 46-C ) :   0.9096 B( 45-C , 49-C ) :   0.9023 B( 45-C , 50-H ) :   0.9383 
B( 45-C , 51-H ) :   0.9413 B( 46-C , 47-C ) :   0.8953 B( 46-C , 52-H ) :   0.9412 
B( 46-C , 53-H ) :   0.9319 B( 47-C , 48-C ) :   0.9237 B( 47-C , 54-H ) :   0.9401 
B( 47-C , 55-H ) :   0.9304 B( 48-C , 49-C ) :   0.9284 B( 48-C , 56-H ) :   0.9368 
B( 48-C , 57-H ) :   0.9365 B( 49-C , 58-H ) :   0.9382 B( 49-C , 59-H ) :   0.9411 
B( 60-C , 61-C ) :   0.9020 B( 60-C , 64-C ) :   0.9072 B( 60-C , 65-H ) :   0.9386 
B( 60-C , 66-H ) :   0.9445 B( 61-C , 62-C ) :   0.9067 B( 61-C , 67-H ) :   0.9381 
B( 61-C , 68-H ) :   0.9425 B( 62-C , 63-C ) :   0.9103 B( 62-C , 69-H ) :   0.9379 
B( 62-C , 70-H ) :   0.9539 B( 63-C , 64-C ) :   0.9056 B( 63-C , 71-H ) :   0.9423 
B( 63-C , 72-H ) :   0.9325 B( 64-C , 73-H ) :   0.9483 B( 64-C , 74-H ) :   0.9329 
B( 75-C , 76-C ) :   0.9292 B( 75-C , 79-C ) :   0.8956 B( 75-C , 80-H ) :   0.9544 
B( 75-C , 81-H ) :   0.9279 B( 76-C , 77-C ) :   0.9055 B( 76-C , 82-H ) :   0.9338 
B( 76-C , 83-H ) :   0.9396 B( 77-C , 78-C ) :   0.9055 B( 77-C , 84-H ) :   0.9432 
B( 77-C , 85-H ) :   0.9359 B( 78-C , 79-C ) :   0.9132 B( 78-C , 86-H ) :   0.9341 
B( 78-C , 87-H ) :   0.9483 B( 79-C , 88-H ) :   0.9219 B( 79-C , 89-H ) :   0.9561 



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

Total time                : 1799.038 sec
Integral trafo            :   20.341 sec (  1.1%)
FC preparation            :   39.675 sec (  2.2%)
I/O of integrals          :    0.582 sec (  0.0%)
K(i,j) Operators          :  101.310 sec (  5.6%)
T(i,j) pair energies      :    8.988 sec (  0.5%)
V-calculation             :    0.195 sec (  0.0%)
V**(-1/2)                 :    0.926 sec (  0.1%)
Gamma(ia|P)               :   92.928 sec (  5.2%)
Gamma-Trafo               :    6.739 sec (  0.4%)
D(virtual)                :    2.746 sec (  0.2%)
D(internal)               :  272.734 sec ( 15.2%)
W(virtual)                :    5.478 sec (  0.3%)
W(internal)               :  545.166 sec ( 30.3%)
L(virtual)                :   92.452 sec (  5.1%)
L(internal)               :    3.346 sec (  0.2%)
G(D)                      :   22.929 sec (  1.3%)
G(Z)                      :   23.795 sec (  1.3%)
Z-Vector Solution         :   63.234 sec (  3.5%)
3-Index Derivative        :  123.863 sec (  6.9%)
2-Index Derivative        :    1.203 sec (  0.1%)
Separable Gradient (RIJ)  :   24.630 sec (  1.4%)
Separable Gradient (COSX) :  184.493 sec ( 10.3%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.264041780 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.00304370   0.00909307   0.00841979
  1:   0.00374212  -0.00771497  -0.02605836
  2:  -0.00876028   0.03202405   0.01632757
  3:   0.01543511   0.01976751   0.00886976
  4:   0.03798520  -0.03359990   0.04044527
  5:  -0.01135906  -0.00144093  -0.01354209
  6:   0.00170443   0.00186363   0.00265053
  7:  -0.00126118  -0.00071621   0.02265887
  8:   0.00104712  -0.00787369  -0.01268002
  9:   0.01699351  -0.02168787  -0.00807405
 10:  -0.00058145  -0.00305392  -0.00014518
 11:  -0.01487628  -0.00629203  -0.02030049
 12:  -0.00893357   0.00158339   0.00269495
 13:  -0.00874361   0.00537629  -0.02148969
 14:  -0.01772619   0.01212044   0.00109177
 15:   0.01227370   0.02963253  -0.01927995
 16:   0.01634097  -0.02380820   0.00260745
 17:   0.05030784  -0.01719308  -0.01279726
 18:   0.02276461  -0.03332885   0.00001844
 19:  -0.01190930   0.00479049   0.00992866
 20:   0.00320715  -0.00684749   0.02039251
 21:   0.00590496  -0.00335416  -0.00450312
 22:  -0.01181201   0.00377354   0.00414110
 23:  -0.01001598   0.00294885   0.00761239
 24:  -0.02160578   0.00881331  -0.00991549
 25:  -0.00720644   0.01468328  -0.00272412
 26:  -0.01673613   0.00359836  -0.01596313
 27:  -0.02359453  -0.00141957   0.01289759
 28:   0.02028053   0.01484642   0.00432665
 29:  -0.02949237   0.00425148   0.00325422
 30:  -0.03983464   0.02981057  -0.01687014
 31:  -0.01608636  -0.00586903  -0.04623795
 32:  -0.01967649   0.01633072   0.00737162
 33:   0.00949370   0.01954703  -0.06430379
 34:   0.01755432  -0.03530293   0.01816289
 35:  -0.00570999  -0.00860353   0.00465850
 36:   0.02597778  -0.00965623   0.01874170
 37:   0.00768473   0.01136944   0.03720099
 38:   0.01118248   0.01032553  -0.00608721
 39:   0.00074074  -0.00050378   0.00029734
 40:   0.01762964  -0.00708268   0.01132224
 41:  -0.02031521  -0.01577178   0.03102457
 42:   0.00243767   0.00489761   0.01082803
 43:   0.01418810  -0.00505736  -0.01584085
 44:  -0.00504571  -0.00544260   0.00938448
 45:  -0.00504777   0.01016767  -0.01166772
 46:  -0.04564719   0.03343172  -0.00574894
 47:  -0.00465083  -0.04465696   0.01068413
 48:   0.02290076   0.01816683  -0.02652898
 49:  -0.03097265  -0.03090726  -0.00167462
 50:  -0.00534868  -0.01217066   0.00339684
 51:  -0.00240407  -0.00258564   0.00398899
 52:   0.03225850  -0.01705944  -0.00793250
 53:   0.01206017   0.00421955   0.02693653
 54:  -0.00950778   0.00640698  -0.00960145
 55:   0.01262853   0.01452933   0.00186911
 56:  -0.01020812   0.00809698   0.01534962
 57:   0.00062965   0.00418437  -0.00655567
 58:   0.01967862   0.01638413   0.00725195
 59:   0.01280751  -0.00870559  -0.00013715
 60:   0.02885753  -0.02841663   0.01907498
 61:  -0.02818846  -0.01011895  -0.01702025
 62:  -0.03749119   0.02944854   0.04491977
 63:   0.01581543  -0.00753954   0.04399895
 64:   0.03678016   0.00836814   0.00368648
 65:   0.00709178  -0.01114881  -0.00993367
 66:  -0.03340670   0.02160847  -0.02176138
 67:  -0.00669765   0.00081515   0.00547116
 68:   0.01776383   0.00131603   0.01744874
 69:   0.00219154   0.00456005  -0.03591253
 70:   0.03550791  -0.02519293  -0.00458499
 71:   0.00280208  -0.00712577  -0.01034111
 72:  -0.01739469   0.01262216  -0.01311566
 73:  -0.03043476   0.01340358  -0.01395194
 74:   0.00811569  -0.00235244  -0.00715139
 75:  -0.01998552  -0.01373041   0.02344927
 76:  -0.00058521   0.04472303   0.00038546
 77:  -0.01019472  -0.02991537  -0.01534324
 78:   0.00045637  -0.01299905  -0.00836058
 79:   0.01575814   0.00805146   0.02466428
 80:   0.00560514  -0.01117100  -0.01832728
 81:   0.01164545   0.01324236  -0.00282706
 82:   0.01507448  -0.00907339   0.00190178
 83:  -0.00303526  -0.01159191   0.01301346
 84:   0.02731102   0.00566818   0.01637992
 85:   0.00025132  -0.00718840  -0.00086676
 86:   0.00668368  -0.01117551  -0.00611080
 87:  -0.02997810   0.01018045  -0.01242785
 88:   0.00522317   0.02298236  -0.01370243
 89:  -0.02478246   0.00240158  -0.00294620

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.291649
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.7 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.264041780271
-------------------------   --------------------


                            ***************************************
                            *     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  = (44.240065, 42.482484 32.423257)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.01224      -0.05687      -0.28299
Nuclear contribution   :      0.05623       0.03213       0.32937
                        -----------------------------------------
Total Dipole Moment    :      0.04400      -0.02474       0.04638
                        -----------------------------------------
Magnitude (a.u.)       :      0.06855
Magnitude (Debye)      :      0.17423



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003945     0.002200     0.001720 
Rotational constants in MHz :   118.264185    65.958561    51.575424 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.024728     0.052620    -0.036310 
x,y,z [Debye]:    -0.062854     0.133749    -0.092292 

 

                         *** 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  = (44.240065, 42.482484 32.423257)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.01238      -0.05646      -0.28359
Nuclear contribution   :      0.05623       0.03213       0.32937
                        -----------------------------------------
Total Dipole Moment    :      0.04385      -0.02432       0.04578
                        -----------------------------------------
Magnitude (a.u.)       :      0.06790
Magnitude (Debye)      :      0.17258



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003945     0.002200     0.001720 
Rotational constants in MHz :   118.264185    65.958561    51.575424 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.024825     0.051965    -0.035967 
x,y,z [Debye]:    -0.063100     0.132083    -0.091420 

 

                           *** 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  = (44.240065, 42.482484 32.423257)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.02440      -0.04898      -0.28940
Nuclear contribution   :      0.05623       0.03213       0.32937
                        -----------------------------------------
Total Dipole Moment    :      0.03183      -0.01685       0.03996
                        -----------------------------------------
Magnitude (a.u.)       :      0.05380
Magnitude (Debye)      :      0.13675



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003945     0.002200     0.001720 
Rotational constants in MHz :   118.264185    65.958561    51.575424 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.016189     0.039888    -0.032270 
x,y,z [Debye]:    -0.041149     0.101388    -0.082023 

 

Timings for individual modules:

Sum of individual times         ...     2057.525 sec (=  34.292 min)
GTO integral calculation        ...        5.873 sec (=   0.098 min)   0.3 %
SCF iterations                  ...      248.533 sec (=   4.142 min)  12.1 %
MP2 module                      ...     1803.119 sec (=  30.052 min)  87.6 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 24 seconds 274 msec
