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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

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

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

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


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

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


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  17  16.31  22.41  #1
| 14>   C  17.55  17.64  22.1  #2
| 15>   C  17.28  18.52  23.39  #3
| 16>   C  16.45  17.65  24.37  #4
| 17>   C  16.18  16.27  23.74  #5
| 18>   H  17.83  15.65  22.55  #6
| 19>   H  16.38  15.93  21.62  #7
| 20>   H  17.08  18.09  21.15  #8
| 21>   H  18.62  17.7  21.87  #9
| 22>   H  16.77  19.4  23.14  #10
| 23>   H  18.24  18.79  23.78  #11
| 24>   H  15.53  18.18  24.69  #12
| 25>   H  16.95  17.5  25.31  #13
| 26>   H  15.08  16.1  23.55  #14
| 27>   H  16.53  15.56  24.45  #15
| 28>   C  14.59  20.1  14.95  #16
| 29>   C  13.17  19.82  15.49  #17
| 30>   C  12.87  21.03  16.38  #18
| 31>   C  14.26  21.7  16.72  #19
| 32>   C  15.31  21.26  15.7  #20
| 33>   H  14.48  20.39  13.94  #21
| 34>   H  15.09  19.16  14.9  #22
| 35>   H  13.18  18.93  16.13  #23
| 36>   H  12.39  19.61  14.86  #24
| 37>   H  12.33  20.78  17.32  #25
| 38>   H  12.35  21.82  15.74  #26
| 39>   H  14.55  21.46  17.77  #27
| 40>   H  14.18  22.82  16.56  #28
| 41>   H  16.25  20.85  16.16  #29
| 42>   H  15.55  22.08  15.06  #30
| 43>   C  16.83  21.59  20.97  #31
| 44>   C  16.91  22.49  19.66  #32
| 45>   C  18.06  23.46  19.74  #33
| 46>   C  18.94  22.76  20.74  #34
| 47>   C  18.13  21.85  21.67  #35
| 48>   H  16.8  20.5  20.62  #36
| 49>   H  15.92  21.74  21.48  #37
| 50>   H  16.03  23.02  19.38  #38
| 51>   H  17.1  21.9  18.68  #39
| 52>   H  17.84  24.5  20.12  #40
| 53>   H  18.59  23.55  18.76  #41
| 54>   H  19.43  23.55  21.41  #42
| 55>   H  19.73  22.18  20.23  #43
| 56>   H  18.01  22.3  22.63  #44
| 57>   H  18.71  20.91  21.82  #45
| 58>   C  12.44  17.23  18.94  #46
| 59>   C  13.68  17.1  18.18  #47
| 60>   C  14.63  18.24  18.59  #48
| 61>   C  14.01  18.98  19.76  #49
| 62>   C  12.54  18.5  19.84  #50
| 63>   H  12.24  16.35  19.58  #51
| 64>   H  11.62  17.25  18.26  #52
| 65>   H  13.74  16.9  17.12  #53
| 66>   H  14.04  16.16  18.65  #54
| 67>   H  14.93  18.85  17.79  #55
| 68>   H  15.61  17.91  18.92  #56
| 69>   H  14.03  20.05  19.54  #57
| 70>   H  14.72  18.96  20.56  #58
| 71>   H  11.76  19.23  19.4  #59
| 72>   H  12.26  18.38  20.87  #60
| 73>   C  19.25  14.86  18.54  #61
| 74>   C  19.1  13.77  19.54  #62
| 75>   C  17.63  13.25  19.43  #63
| 76>   C  16.83  14.32  18.75  #64
| 77>   C  17.83  15.38  18.21  #65
| 78>   H  19.81  14.46  17.62  #66
| 79>   H  19.76  15.68  19.2  #67
| 80>   H  19.22  14.16  20.58  #68
| 81>   H  19.74  12.88  19.4  #69
| 82>   H  17.28  13.02  20.41  #70
| 83>   H  17.76  12.3  18.78  #71
| 84>   H  16.09  14.89  19.35  #72
| 85>   H  16.28  13.87  17.91  #73
| 86>   H  17.69  16.37  18.63  #74
| 87>   H  17.75  15.53  17.13  #75
| 88>   C  10.05  13.94  18.52  #76
| 89>   C  9.51  14.56  19.8  #77
| 90>   C  8.88  15.84  19.37  #78
| 91>   C  8.72  15.87  17.82  #79
| 92>   C  9.35  14.52  17.26  #80
| 93>   H  10.04  12.88  18.61  #81
| 94>   H  11.08  14.09  18.44  #82
| 95>   H  10.36  14.95  20.38  #83
| 96>   H  8.81  13.93  20.27  #84
| 97>   H  9.5  16.74  19.74  #85
| 98>   H  7.9  15.88  19.85  #86
| 99>   H  9.26  16.76  17.43  #87
|100>   H  7.71  15.85  17.62  #88
|101>   H  10.06  14.74  16.49  #89
|102>   H  8.63  13.81  16.93  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     17.000000   16.310000   22.410000
  C     17.550000   17.640000   22.100000
  C     17.280000   18.520000   23.390000
  C     16.450000   17.650000   24.370000
  C     16.180000   16.270000   23.740000
  H     17.830000   15.650000   22.550000
  H     16.380000   15.930000   21.620000
  H     17.080000   18.090000   21.150000
  H     18.620000   17.700000   21.870000
  H     16.770000   19.400000   23.140000
  H     18.240000   18.790000   23.780000
  H     15.530000   18.180000   24.690000
  H     16.950000   17.500000   25.310000
  H     15.080000   16.100000   23.550000
  H     16.530000   15.560000   24.450000
  C     14.590000   20.100000   14.950000
  C     13.170000   19.820000   15.490000
  C     12.870000   21.030000   16.380000
  C     14.260000   21.700000   16.720000
  C     15.310000   21.260000   15.700000
  H     14.480000   20.390000   13.940000
  H     15.090000   19.160000   14.900000
  H     13.180000   18.930000   16.130000
  H     12.390000   19.610000   14.860000
  H     12.330000   20.780000   17.320000
  H     12.350000   21.820000   15.740000
  H     14.550000   21.460000   17.770000
  H     14.180000   22.820000   16.560000
  H     16.250000   20.850000   16.160000
  H     15.550000   22.080000   15.060000
  C     16.830000   21.590000   20.970000
  C     16.910000   22.490000   19.660000
  C     18.060000   23.460000   19.740000
  C     18.940000   22.760000   20.740000
  C     18.130000   21.850000   21.670000
  H     16.800000   20.500000   20.620000
  H     15.920000   21.740000   21.480000
  H     16.030000   23.020000   19.380000
  H     17.100000   21.900000   18.680000
  H     17.840000   24.500000   20.120000
  H     18.590000   23.550000   18.760000
  H     19.430000   23.550000   21.410000
  H     19.730000   22.180000   20.230000
  H     18.010000   22.300000   22.630000
  H     18.710000   20.910000   21.820000
  C     12.440000   17.230000   18.940000
  C     13.680000   17.100000   18.180000
  C     14.630000   18.240000   18.590000
  C     14.010000   18.980000   19.760000
  C     12.540000   18.500000   19.840000
  H     12.240000   16.350000   19.580000
  H     11.620000   17.250000   18.260000
  H     13.740000   16.900000   17.120000
  H     14.040000   16.160000   18.650000
  H     14.930000   18.850000   17.790000
  H     15.610000   17.910000   18.920000
  H     14.030000   20.050000   19.540000
  H     14.720000   18.960000   20.560000
  H     11.760000   19.230000   19.400000
  H     12.260000   18.380000   20.870000
  C     19.250000   14.860000   18.540000
  C     19.100000   13.770000   19.540000
  C     17.630000   13.250000   19.430000
  C     16.830000   14.320000   18.750000
  C     17.830000   15.380000   18.210000
  H     19.810000   14.460000   17.620000
  H     19.760000   15.680000   19.200000
  H     19.220000   14.160000   20.580000
  H     19.740000   12.880000   19.400000
  H     17.280000   13.020000   20.410000
  H     17.760000   12.300000   18.780000
  H     16.090000   14.890000   19.350000
  H     16.280000   13.870000   17.910000
  H     17.690000   16.370000   18.630000
  H     17.750000   15.530000   17.130000
  C     10.050000   13.940000   18.520000
  C      9.510000   14.560000   19.800000
  C      8.880000   15.840000   19.370000
  C      8.720000   15.870000   17.820000
  C      9.350000   14.520000   17.260000
  H     10.040000   12.880000   18.610000
  H     11.080000   14.090000   18.440000
  H     10.360000   14.950000   20.380000
  H      8.810000   13.930000   20.270000
  H      9.500000   16.740000   19.740000
  H      7.900000   15.880000   19.850000
  H      9.260000   16.760000   17.430000
  H      7.710000   15.850000   17.620000
  H     10.060000   14.740000   16.490000
  H      8.630000   13.810000   16.930000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   32.125344   30.821433   42.348763
   1 C     6.0000    0    12.011   33.164694   33.334769   41.762948
   2 C     6.0000    0    12.011   32.654468   34.997728   44.200694
   3 C     6.0000    0    12.011   31.085995   33.353666   46.052626
   4 C     6.0000    0    12.011   30.575769   30.745844   44.862098
   5 H     1.0000    0     1.008   33.693817   29.574214   42.613324
   6 H     1.0000    0     1.008   30.953714   30.103337   40.855879
   7 H     1.0000    0     1.008   32.276522   34.185146   39.967708
   8 H     1.0000    0     1.008   35.186701   33.448153   41.328311
   9 H     1.0000    0     1.008   31.690707   36.660687   43.728263
  10 H     1.0000    0     1.008   34.468605   35.507954   44.937687
  11 H     1.0000    0     1.008   29.347447   34.355221   46.657338
  12 H     1.0000    0     1.008   32.030858   33.070207   47.828968
  13 H     1.0000    0     1.008   28.497070   30.424591   44.503050
  14 H     1.0000    0     1.008   31.237173   29.404139   46.203804
  15 C     6.0000    0    12.011   27.571104   37.983495   28.251406
  16 C     6.0000    0    12.011   24.887693   37.454372   29.271858
  17 C     6.0000    0    12.011   24.320775   39.740941   30.953714
  18 C     6.0000    0    12.011   26.947495   41.007057   31.596221
  19 C     6.0000    0    12.011   28.931707   40.175578   29.668700
  20 H     1.0000    0     1.008   27.363234   38.531516   26.342782
  21 H     1.0000    0     1.008   28.515967   36.207153   28.156919
  22 H     1.0000    0     1.008   24.906590   35.772516   30.481283
  23 H     1.0000    0     1.008   23.413707   37.057529   28.081330
  24 H     1.0000    0     1.008   23.300323   39.268509   32.730057
  25 H     1.0000    0     1.008   23.338118   41.233824   29.744289
  26 H     1.0000    0     1.008   27.495515   40.553523   33.580433
  27 H     1.0000    0     1.008   26.796317   43.123550   31.293865
  28 H     1.0000    0     1.008   30.708050   39.400790   30.537974
  29 H     1.0000    0     1.008   29.385241   41.725153   28.459276
  30 C     6.0000    0    12.011   31.804091   40.799187   39.627557
  31 C     6.0000    0    12.011   31.955269   42.499941   37.152016
  32 C     6.0000    0    12.011   34.128454   44.332975   37.303194
  33 C     6.0000    0    12.011   35.791413   43.010167   39.192920
  34 C     6.0000    0    12.011   34.260735   41.290516   40.950365
  35 H     1.0000    0     1.008   31.747399   38.739386   38.966153
  36 H     1.0000    0     1.008   30.084440   41.082646   40.591317
  37 H     1.0000    0     1.008   30.292310   43.501496   36.622892
  38 H     1.0000    0     1.008   32.314317   41.385002   35.300084
  39 H     1.0000    0     1.008   33.712714   46.298290   38.021290
  40 H     1.0000    0     1.008   35.130009   44.503050   35.451262
  41 H     1.0000    0     1.008   36.717379   44.503050   40.459037
  42 H     1.0000    0     1.008   37.284297   41.914126   38.229160
  43 H     1.0000    0     1.008   34.033968   42.140893   42.764502
  44 H     1.0000    0     1.008   35.356776   39.514173   41.233824
  45 C     6.0000    0    12.011   23.508193   32.559981   35.791413
  46 C     6.0000    0    12.011   25.851454   32.314317   34.355221
  47 C     6.0000    0    12.011   27.646693   34.468605   35.130009
  48 C     6.0000    0    12.011   26.475063   35.867002   37.340988
  49 C     6.0000    0    12.011   23.697166   34.959933   37.492166
  50 H     1.0000    0     1.008   23.130248   30.897022   37.000838
  51 H     1.0000    0     1.008   21.958618   32.597776   34.506399
  52 H     1.0000    0     1.008   25.964837   31.936372   32.352111
  53 H     1.0000    0     1.008   26.531755   30.537974   35.243392
  54 H     1.0000    0     1.008   28.213611   35.621338   33.618228
  55 H     1.0000    0     1.008   29.498625   33.844995   35.753618
  56 H     1.0000    0     1.008   26.512858   37.889009   36.925249
  57 H     1.0000    0     1.008   27.816769   35.829207   38.852769
  58 H     1.0000    0     1.008   22.223179   36.339434   36.660687
  59 H     1.0000    0     1.008   23.168042   34.733166   39.438584
  60 C     6.0000    0    12.011   36.377228   28.081330   35.035523
  61 C     6.0000    0    12.011   36.093769   26.021529   36.925249
  62 C     6.0000    0    12.011   33.315872   25.038871   36.717379
  63 C     6.0000    0    12.011   31.804091   27.060878   35.432365
  64 C     6.0000    0    12.011   33.693817   29.063988   34.411913
  65 H     1.0000    0     1.008   37.435475   27.325440   33.296974
  66 H     1.0000    0     1.008   37.340988   29.630906   36.282742
  67 H     1.0000    0     1.008   36.320536   26.758522   38.890564
  68 H     1.0000    0     1.008   37.303194   24.339673   36.660687
  69 H     1.0000    0     1.008   32.654468   24.604234   38.569310
  70 H     1.0000    0     1.008   33.561536   23.243631   35.489057
  71 H     1.0000    0     1.008   30.405693   28.138022   36.566201
  72 H     1.0000    0     1.008   30.764741   26.210501   33.844995
  73 H     1.0000    0     1.008   33.429255   30.934817   35.205598
  74 H     1.0000    0     1.008   33.542639   29.347447   32.371009
  75 C     6.0000    0    12.011   18.991748   26.342782   34.997728
  76 C     6.0000    0    12.011   17.971296   27.514413   37.416577
  77 C     6.0000    0    12.011   16.780768   29.933262   36.603995
  78 C     6.0000    0    12.011   16.478412   29.989954   33.674920
  79 C     6.0000    0    12.011   17.668939   27.438823   32.616673
  80 H     1.0000    0     1.008   18.972850   24.339673   35.167803
  81 H     1.0000    0     1.008   20.938166   26.626241   34.846550
  82 H     1.0000    0     1.008   19.577563   28.251406   38.512619
  83 H     1.0000    0     1.008   16.648487   26.323885   38.304749
  84 H     1.0000    0     1.008   17.952398   31.634015   37.303194
  85 H     1.0000    0     1.008   14.928836   30.008851   37.511064
  86 H     1.0000    0     1.008   17.498864   31.671810   32.937927
  87 H     1.0000    0     1.008   14.569788   29.952159   33.296974
  88 H     1.0000    0     1.008   19.010645   27.854563   31.161584
  89 H     1.0000    0     1.008   16.308337   26.097118   31.993063

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.472243186434     0.00000000     0.00000000
 C      2   1   0     1.584739726264   105.46178188     0.00000000
 C      3   2   1     1.551193089206   107.09705183   355.18638329
 C      4   3   2     1.540843924608   109.74056513   359.46883583
 H      1   2   3     1.069626102898   107.16320456   251.66863466
 H      1   2   3     1.073731810090   112.36496111   131.93189451
 H      2   1   3     1.151477311978   111.97982302   237.14985460
 H      2   1   3     1.096083938392   117.27907474   120.04732971
 H      3   2   1     1.047377677822   110.80686842   233.75568735
 H      3   2   1     1.070794097854   106.48400822   116.36175247
 H      4   3   2     1.108918391948   110.98767752   233.05682647
 H      4   3   2     1.075220907535   112.44170117   120.07541524
 H      5   4   3     1.129158979064   111.98358524   244.70334721
 H      5   4   3     1.063343782603   105.50523067   125.75099853
 C      8   2   1     6.977119749581   172.47473664   298.00221640
 C     16   8   2     1.544797721386    88.00614413   112.67606141
 C     17  16   8     1.531731046888   103.88425779    77.46879438
 C     18  17  16     1.580063289872   106.72028994   341.04434264
 C     19  18  17     1.528561415187   109.79425449    19.94532072
 H     16   8   2     1.056550992617   164.94906908   303.84093423
 H     16   8   2     1.065879918190    67.67942100     3.67792816
 H     17  16   8     1.096266390984   110.04989226   322.41612652
 H     17  16   8     1.024402264738   121.47236074   204.22144840
 H     18  17  16     1.112519662748   114.11001383   219.44886793
 H     18  17  16     1.141971978640   108.06094902    91.42036899
 H     19  18  17     1.115437134042   109.87905773   255.32038105
 H     19  18  17     1.134195750301   109.04561940   133.05409083
 H     20  19  18     1.123966191662   113.97830161   231.81392112
 H     20  19  18     1.067520491607   109.47406806   108.50765934
 C     10   3   2     3.083601790115   139.04376373   317.26374324
 C     31  10   3     1.591383046284   169.09015242    40.46505400
 C     32  31  10     1.506585543539   111.02542694   242.18014699
 C     33  32  31     1.504792344478   100.49625079    22.80072186
 C     31  10   3     1.499199786553    79.13251087   292.42674259
 H     31  10   3     1.145207404796    62.52198880    51.05672456
 H     31  10   3     1.053897528226    75.15162849   167.28401266
 H     32  31  37     1.064753492598   117.15739938   352.26799832
 H     32  31  37     1.159568885405   114.59417609   236.13012071
 H     33  32  31     1.128893263334   117.53304085   265.26874397
 H     33  32  31     1.117765628385   111.54419681   139.41435536
 H     34  33  32     1.145905755287   108.53699196   217.11501840
 H     34  33  32     1.104807675571   110.83069417    97.40978180
 H     35  31  10     1.067005154627   113.31029955   286.83502256
 H     35  31  10     1.114674840480   111.57859887    47.73986152
 C     23  17  16     3.366556103795   153.53890363   131.69509183
 C     46  23  17     1.460171222837    54.81991266   216.71382010
 C     47  46  23     1.539545387444   108.63172252    82.34298002
 C     48  47  46     1.516871781002   108.32676447     7.18777991
 C     49  48  47     1.548450838742   106.06047157   346.92293363
 H     46  23  17     1.106345334875   157.55403347   155.17166885
 H     46  23  17     1.065457648149    68.09790717    81.52761142
 H     47  46  23     1.080370306886   125.05182469   307.44093356
 H     47  46  23     1.110900535602    97.48834353   194.58094152
 H     48  47  46     1.049809506530   113.80690591   238.06255015
 H     48  47  46     1.085449215763   114.39103519   125.70023504
 H     49  48  47     1.092565787493   108.35921479   229.60954365
 H     49  48  47     1.069813067783   107.24192030   123.59340620
 H     50  49  48     1.155378725786   115.17383813   258.54277066
 H     50  49  48     1.074104277992   109.36897240   140.54053956
 C      6   1   2     4.326730867526   104.24241828   284.08716255
 C     61   6   1     1.486808662875    58.49314945   224.37444364
 C     62  61   6     1.563137869799   106.94336445    87.86536387
 C     63  62  61     1.499099729838   107.23756422   340.43494157
 C     61   6   1     1.547804897266    80.51225792   341.49027180
 H     61   6   1     1.148912529308   164.94437319   185.39157325
 H     61   6   1     1.169658069694    59.47829026    97.19427323
 H     62  61   6     1.117183959785   111.06049377   332.14735914
 H     62  61   6     1.105124427384   116.53696533   205.57867543
 H     63  62  61     1.065739180100   108.41671514   217.73757178
 H     63  62  61     1.158404074578   101.93288053    99.36191101
 H     64  63  62     1.110180165559   118.49132777   250.75691851
 H     64  63  62     1.100272693472   108.73209194   128.63334098
 H     65  61   6     1.084481442903   110.03257629    56.49540210
 H     65  61   6     1.093297763649   108.89510344   170.30317795
 C     51  46  23     3.424587566409   119.75603705   311.84628961
 C     76  51  46     1.521315220459    71.32268884   242.03512152
 C     77  76  51     1.490033556669   104.91382686    79.78075685
 C     78  77  76     1.558524943657   110.30071380    13.35506924
 C     76  51  46     1.553705248752   106.04692989   350.06241628
 H     76  51  46     1.063860893162   132.92233131   142.62150277
 H     76  51  46     1.043934863868    44.89881378    91.36321331
 H     77  76  51     1.100454451579   108.28317634   333.64618924
 H     77  76  51     1.052520783643   111.58280264   200.31588816
 H     78  77  76     1.153819743287   110.50757566   250.18537265
 H     78  77  76     1.091970695577   106.50316977   132.86052478
 H     79  78  77     1.111665417291   108.32751117   237.79343225
 H     79  78  77     1.029805806936   107.06533264   113.13188160
 H     80  76  51     1.070233619356   111.18080847    60.14533934
 H     80  76  51     1.063672882046   107.90189308   182.44477278

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.782136424891     0.00000000     0.00000000
 C      2   1   0     2.994724076185   105.46178188     0.00000000
 C      3   2   1     2.931330119430   107.09705183   355.18638329
 C      4   3   2     2.911773032625   109.74056513   359.46883583
 H      1   2   3     2.021300400170   107.16320456   251.66863466
 H      1   2   3     2.029059062350   112.36496111   131.93189451
 H      2   1   3     2.175976769062   111.97982302   237.14985460
 H      2   1   3     2.071298463350   117.27907474   120.04732971
 H      3   2   1     1.979256969866   110.80686842   233.75568735
 H      3   2   1     2.023507590764   106.48400822   116.36175247
 H      4   3   2     2.095552065650   110.98767752   233.05682647
 H      4   3   2     2.031873048707   112.44170117   120.07541524
 H      5   4   3     2.133801232088   111.98358524   244.70334721
 H      5   4   3     2.009428535327   105.50523067   125.75099853
 C      8   2   1    13.184845530282   172.47473664   298.00221640
 C     16   8   2     2.919244625726    88.00614413   112.67606141
 C     17  16   8     2.894552189442   103.88425779    77.46879438
 C     18  17  16     2.985886892120   106.72028994   341.04434264
 C     19  18  17     2.888562453583   109.79425449    19.94532072
 H     16   8   2     1.996592022569   164.94906908   303.84093423
 H     16   8   2     2.014221137025    67.67942100     3.67792816
 H     17  16   8     2.071643248781   110.04989226   322.41612652
 H     17  16   8     1.935839731323   121.47236074   204.22144840
 H     18  17  16     2.102357481195   114.11001383   219.44886793
 H     18  17  16     2.158014292243   108.06094902    91.42036899
 H     19  18  17     2.107870702946   109.87905773   255.32038105
 H     19  18  17     2.143319350326   109.04561940   133.05409083
 H     20  19  18     2.123988286028   113.97830161   231.81392112
 H     20  19  18     2.017321371485   109.47406806   108.50765934
 C     10   3   2     5.827162889387   139.04376373   317.26374324
 C     31  10   3     3.007278131642   169.09015242    40.46505400
 C     32  31  10     2.847034074613   111.02542694   242.18014699
 C     33  32  31     2.843645419485   100.49625079    22.80072186
 C     31  10   3     2.833077016618    79.13251087   292.42674259
 H     31  10   3     2.164128361603    62.52198880    51.05672456
 H     31  10   3     1.991577701563    75.15162849   167.28401266
 H     32  31  37     2.012092501147   117.15739938   352.26799832
 H     32  31  37     2.191267626832   114.59417609   236.13012071
 H     33  32  31     2.133299102129   117.53304085   265.26874397
 H     33  32  31     2.112270919559   111.54419681   139.41435536
 H     34  33  32     2.165448052777   108.53699196   217.11501840
 H     34  33  32     2.087783937483   110.83069417    97.40978180
 H     35  31  10     2.016347525727   113.31029955   286.83502256
 H     35  31  10     2.106430176880   111.57859887    47.73986152
 C     23  17  16     6.361869050654   153.53890363   131.69509183
 C     46  23  17     2.759323719794    54.81991266   216.71382010
 C     47  46  23     2.909319153011   108.63172252    82.34298002
 C     48  47  46     2.866472246367   108.32676447     7.18777991
 C     49  48  47     2.926148017063   106.06047157   346.92293363
 H     46  23  17     2.090689692455   157.55403347   155.17166885
 H     46  23  17     2.013423162294    68.09790717    81.52761142
 H     47  46  23     2.041604003234   125.05182469   307.44093356
 H     47  46  23     2.099297774314    97.48834353   194.58094152
 H     48  47  46     1.983852460128   113.80690591   238.06255015
 H     48  47  46     2.051201750071   114.39103519   125.70023504
 H     49  48  47     2.064650121654   108.35921479   229.60954365
 H     49  48  47     2.021653712601   107.24192030   123.59340620
 H     50  49  48     2.183349372695   115.17383813   258.54277066
 H     50  49  48     2.029762924677   109.36897240   140.54053956
 C      6   1   2     8.176336394807   104.24241828   284.08716255
 C     61   6   1     2.809661186375    58.49314945   224.37444364
 C     62  61   6     2.953902483481   106.94336445    87.86536387
 C     63  62  61     2.832887936829   107.23756422   340.43494157
 C     61   6   1     2.924927364574    80.51225792   341.49027180
 H     61   6   1     2.171130032222   164.94437319   185.39157325
 H     61   6   1     2.210333422052    59.47829026    97.19427323
 H     62  61   6     2.111171725203   111.06049377   332.14735914
 H     62  61   6     2.088382511662   116.53696533   205.57867543
 H     63  62  61     2.013955180579   108.41671514   217.73757178
 H     63  62  61     2.189066453372   101.93288053    99.36191101
 H     64  63  62     2.097936472217   118.49132777   250.75691851
 H     64  63  62     2.079214063294   108.73209194   128.63334098
 H     65  61   6     2.049372924406   110.03257629    56.49540210
 H     65  61   6     2.066033356125   108.89510344   170.30317795
 C     51  46  23     6.471532622144   119.75603705   311.84628961
 C     76  51  46     2.874869130033    71.32268884   242.03512152
 C     77  76  51     2.815755352457   104.91382686    79.78075685
 C     78  77  76     2.945185316396   110.30071380    13.35506924
 C     76  51  46     2.936077412978   106.04692989   350.06241628
 H     76  51  46     2.010405732666   132.92233131   142.62150277
 H     76  51  46     1.972750994364    44.89881378    91.36321331
 H     77  76  51     2.079557536339   108.28317634   333.64618924
 H     77  76  51     1.988976031345   111.58280264   200.31588816
 H     78  77  76     2.180403322725   110.50757566   250.18537265
 H     78  77  76     2.063525560909   106.50316977   132.86052478
 H     79  78  77     2.100743191231   108.32751117   237.79343225
 H     79  78  77     1.946050946232   107.06533264   113.13188160
 H     80  76  51     2.022448439898   111.18080847    60.14533934
 H     80  76  51     2.010050443146   107.90189308   182.44477278

---------------------
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             ...     85498
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    154709
          la=0 lb=0:  29903 shell pairs
          la=1 lb=0:  27027 shell pairs
          la=1 lb=1:   6171 shell pairs
          la=2 lb=0:   9899 shell pairs
          la=2 lb=1:   4379 shell pairs
          la=2 lb=2:    789 shell pairs
          la=3 lb=0:   4504 shell pairs
          la=3 lb=1:   2002 shell pairs
          la=3 lb=2:    674 shell pairs
          la=3 lb=3:    150 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3000.167985489078 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 121.4 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   3000.1679854891 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 5.769e-05
Time for diagonalization                   ...    0.252 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.237 sec
Total time needed                          ...    0.500 sec

Time for model grid setup =    0.885 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.9 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46753
Total number of batches                      ...      785
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                  ...    95035
Total number of batches                      ...     1534
Average number of points per batch           ...       61
Average number of grid points per atom       ...     1056
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                  ...   204703
Total number of batches                      ...     3238
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2274
UseSFitting                                  ... on

Time for X-Grid setup             =    4.304 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3603160286   0.000000000000 0.03676217  0.00043317  0.2242406 0.7000
  1  -1170.0113166299  -0.651000601360 0.02993022  0.00034674  0.1626592 0.7000
                               ***Turning on DIIS***
  2  -1170.3943166845  -0.383000054597 0.02195596  0.00023048  0.1208829 0.7000
  3  -1174.7727104572  -4.378393772669 0.05480514  0.00050332  0.0891897 0.0000
  4  -1170.9505163397   3.822194117549 0.00586892  0.00009582  0.0078228 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  -1171.20555821  -0.2550418678  0.000948  0.000948  0.002924  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.17711638   0.0284418230  0.000436  0.000539  0.002799  0.000036
  7  -1171.17724713  -0.0001307423  0.000118  0.000254  0.001080  0.000014
  8  -1171.17726724  -0.0000201136  0.000044  0.000039  0.000313  0.000004
  9  -1171.17726853  -0.0000012936  0.000013  0.000014  0.000049  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.576112511 Eh
New exchange energy                            =   -177.576153000 Eh
Exchange energy change after final integration =     -0.000040489 Eh
Total energy after final integration           =  -1171.177309000 Eh
Final COS-X integration done in                =    43.428 sec

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

Total Energy       :        -1171.17730900 Eh          -31869.35478 eV

Components:
Nuclear Repulsion  :         3000.16798549 Eh           81638.72132 eV
Electronic Energy  :        -4171.34529449 Eh         -113508.07610 eV
One Electron Energy:        -7552.97185097 Eh         -205526.81285 eV
Two Electron Energy:         3381.62655648 Eh           92018.73674 eV
Max COSX asymmetry :            0.00000880 Eh               0.00024 eV

Virial components:
Potential Energy   :        -2342.01011086 Eh          -63729.33505 eV
Kinetic Energy     :         1170.83280186 Eh           31859.98027 eV
Virial Ratio       :            2.00029424


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

  Last Energy change         ...    2.2523e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    3.9968e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0458e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.7804e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.5046e-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     -11.222785      -305.3875 
   1   2.0000     -11.220932      -305.3371 
   2   2.0000     -11.218208      -305.2630 
   3   2.0000     -11.217344      -305.2394 
   4   2.0000     -11.216910      -305.2276 
   5   2.0000     -11.215517      -305.1897 
   6   2.0000     -11.214530      -305.1629 
   7   2.0000     -11.214111      -305.1515 
   8   2.0000     -11.213474      -305.1341 
   9   2.0000     -11.211763      -305.0876 
  10   2.0000     -11.211088      -305.0692 
  11   2.0000     -11.210738      -305.0597 
  12   2.0000     -11.210364      -305.0495 
  13   2.0000     -11.209075      -305.0144 
  14   2.0000     -11.208832      -305.0078 
  15   2.0000     -11.207909      -304.9827 
  16   2.0000     -11.207786      -304.9794 
  17   2.0000     -11.207712      -304.9773 
  18   2.0000     -11.207712      -304.9773 
  19   2.0000     -11.207604      -304.9744 
  20   2.0000     -11.207071      -304.9599 
  21   2.0000     -11.205978      -304.9302 
  22   2.0000     -11.205819      -304.9258 
  23   2.0000     -11.204039      -304.8774 
  24   2.0000     -11.203895      -304.8735 
  25   2.0000     -11.202451      -304.8342 
  26   2.0000     -11.200060      -304.7691 
  27   2.0000     -11.198273      -304.7205 
  28   2.0000     -11.197230      -304.6921 
  29   2.0000     -11.193202      -304.5825 
  30   2.0000      -1.117545       -30.4100 
  31   2.0000      -1.115477       -30.3537 
  32   2.0000      -1.111473       -30.2447 
  33   2.0000      -1.108538       -30.1648 
  34   2.0000      -1.108019       -30.1507 
  35   2.0000      -1.103441       -30.0261 
  36   2.0000      -0.979870       -26.6636 
  37   2.0000      -0.972614       -26.4662 
  38   2.0000      -0.969174       -26.3726 
  39   2.0000      -0.967059       -26.3150 
  40   2.0000      -0.966144       -26.2901 
  41   2.0000      -0.961744       -26.1704 
  42   2.0000      -0.957860       -26.0647 
  43   2.0000      -0.956856       -26.0374 
  44   2.0000      -0.955692       -26.0057 
  45   2.0000      -0.953330       -25.9414 
  46   2.0000      -0.948042       -25.7975 
  47   2.0000      -0.946580       -25.7577 
  48   2.0000      -0.784574       -21.3494 
  49   2.0000      -0.783139       -21.3103 
  50   2.0000      -0.779576       -21.2133 
  51   2.0000      -0.776105       -21.1189 
  52   2.0000      -0.775489       -21.1021 
  53   2.0000      -0.771711       -20.9993 
  54   2.0000      -0.769324       -20.9344 
  55   2.0000      -0.766684       -20.8625 
  56   2.0000      -0.756800       -20.5936 
  57   2.0000      -0.753806       -20.5121 
  58   2.0000      -0.752798       -20.4847 
  59   2.0000      -0.747540       -20.3416 
  60   2.0000      -0.667453       -18.1623 
  61   2.0000      -0.662969       -18.0403 
  62   2.0000      -0.658795       -17.9267 
  63   2.0000      -0.657366       -17.8878 
  64   2.0000      -0.653399       -17.7799 
  65   2.0000      -0.652439       -17.7538 
  66   2.0000      -0.645376       -17.5616 
  67   2.0000      -0.644268       -17.5314 
  68   2.0000      -0.637724       -17.3534 
  69   2.0000      -0.633126       -17.2282 
  70   2.0000      -0.629867       -17.1396 
  71   2.0000      -0.629655       -17.1338 
  72   2.0000      -0.593501       -16.1500 
  73   2.0000      -0.578924       -15.7533 
  74   2.0000      -0.577864       -15.7245 
  75   2.0000      -0.574984       -15.6461 
  76   2.0000      -0.573864       -15.6156 
  77   2.0000      -0.573022       -15.5927 
  78   2.0000      -0.571466       -15.5504 
  79   2.0000      -0.569109       -15.4862 
  80   2.0000      -0.566702       -15.4208 
  81   2.0000      -0.565804       -15.3963 
  82   2.0000      -0.553922       -15.0730 
  83   2.0000      -0.552911       -15.0455 
  84   2.0000      -0.505945       -13.7675 
  85   2.0000      -0.501840       -13.6557 
  86   2.0000      -0.496306       -13.5052 
  87   2.0000      -0.493722       -13.4349 
  88   2.0000      -0.489798       -13.3281 
  89   2.0000      -0.485198       -13.2029 
  90   2.0000      -0.479487       -13.0475 
  91   2.0000      -0.477721       -12.9994 
  92   2.0000      -0.476979       -12.9793 
  93   2.0000      -0.472659       -12.8617 
  94   2.0000      -0.471580       -12.8323 
  95   2.0000      -0.470959       -12.8154 
  96   2.0000      -0.467824       -12.7301 
  97   2.0000      -0.467225       -12.7138 
  98   2.0000      -0.465526       -12.6676 
  99   2.0000      -0.464399       -12.6369 
 100   2.0000      -0.461217       -12.5504 
 101   2.0000      -0.459349       -12.4995 
 102   2.0000      -0.456196       -12.4137 
 103   2.0000      -0.453871       -12.3505 
 104   2.0000      -0.453481       -12.3398 
 105   2.0000      -0.452098       -12.3022 
 106   2.0000      -0.451611       -12.2890 
 107   2.0000      -0.447931       -12.1888 
 108   2.0000      -0.447698       -12.1825 
 109   2.0000      -0.446826       -12.1588 
 110   2.0000      -0.443154       -12.0588 
 111   2.0000      -0.440433       -11.9848 
 112   2.0000      -0.439188       -11.9509 
 113   2.0000      -0.437212       -11.8972 
 114   2.0000      -0.436692       -11.8830 
 115   2.0000      -0.433627       -11.7996 
 116   2.0000      -0.433234       -11.7889 
 117   2.0000      -0.428519       -11.6606 
 118   2.0000      -0.421815       -11.4782 
 119   2.0000      -0.413926       -11.2635 
 120   0.0000       0.103813         2.8249 
 121   0.0000       0.119894         3.2625 
 122   0.0000       0.124081         3.3764 
 123   0.0000       0.129014         3.5106 
 124   0.0000       0.137837         3.7507 
 125   0.0000       0.143021         3.8918 
 126   0.0000       0.145631         3.9628 
 127   0.0000       0.149788         4.0759 
 128   0.0000       0.151105         4.1118 
 129   0.0000       0.154868         4.2142 
 130   0.0000       0.159883         4.3506 
 131   0.0000       0.161678         4.3995 
 132   0.0000       0.164254         4.4696 
 133   0.0000       0.170098         4.6286 
 134   0.0000       0.173139         4.7113 
 135   0.0000       0.177351         4.8260 
 136   0.0000       0.181689         4.9440 
 137   0.0000       0.186147         5.0653 
 138   0.0000       0.187189         5.0937 
 139   0.0000       0.189116         5.1461 
 140   0.0000       0.189999         5.1701 
 141   0.0000       0.195102         5.3090 
 142   0.0000       0.196598         5.3497 
 143   0.0000       0.199454         5.4274 
 144   0.0000       0.200351         5.4518 
 145   0.0000       0.203586         5.5399 
 146   0.0000       0.204712         5.5705 
 147   0.0000       0.206653         5.6233 
 148   0.0000       0.207410         5.6439 
 149   0.0000       0.209418         5.6986 
 150   0.0000       0.214274         5.8307 
 151   0.0000       0.216943         5.9033 
 152   0.0000       0.223233         6.0745 
 153   0.0000       0.225438         6.1345 
 154   0.0000       0.230193         6.2639 
 155   0.0000       0.231688         6.3046 
 156   0.0000       0.234056         6.3690 
 157   0.0000       0.237996         6.4762 
 158   0.0000       0.246355         6.7037 
 159   0.0000       0.248847         6.7715 
 160   0.0000       0.251776         6.8512 
 161   0.0000       0.252755         6.8778 
 162   0.0000       0.254282         6.9194 
 163   0.0000       0.258759         7.0412 
 164   0.0000       0.262748         7.1497 
 165   0.0000       0.264975         7.2103 
 166   0.0000       0.265749         7.2314 
 167   0.0000       0.268179         7.2975 
 168   0.0000       0.270735         7.3671 
 169   0.0000       0.271509         7.3881 
 170   0.0000       0.275668         7.5013 
 171   0.0000       0.277664         7.5556 
 172   0.0000       0.277875         7.5614 
 173   0.0000       0.280724         7.6389 
 174   0.0000       0.283055         7.7023 
 175   0.0000       0.284610         7.7446 
 176   0.0000       0.287731         7.8296 
 177   0.0000       0.289114         7.8672 
 178   0.0000       0.291797         7.9402 
 179   0.0000       0.293979         7.9996 
 180   0.0000       0.295830         8.0499 
 181   0.0000       0.298850         8.1321 
 182   0.0000       0.301724         8.2103 
 183   0.0000       0.303657         8.2629 
 184   0.0000       0.307141         8.3577 
 185   0.0000       0.310581         8.4513 
 186   0.0000       0.312417         8.5013 
 187   0.0000       0.317048         8.6273 
 188   0.0000       0.318078         8.6553 
 189   0.0000       0.323329         8.7982 
 190   0.0000       0.325333         8.8528 
 191   0.0000       0.328292         8.9333 
 192   0.0000       0.332922         9.0593 
 193   0.0000       0.333855         9.0847 
 194   0.0000       0.337926         9.1954 
 195   0.0000       0.340272         9.2593 
 196   0.0000       0.343756         9.3541 
 197   0.0000       0.345916         9.4129 
 198   0.0000       0.347095         9.4449 
 199   0.0000       0.348855         9.4928 
 200   0.0000       0.353025         9.6063 
 201   0.0000       0.353560         9.6209 
 202   0.0000       0.355085         9.6623 
 203   0.0000       0.359439         9.7808 
 204   0.0000       0.360847         9.8191 
 205   0.0000       0.363791         9.8993 
 206   0.0000       0.365594         9.9483 
 207   0.0000       0.369163        10.0454 
 208   0.0000       0.369731        10.0609 
 209   0.0000       0.372864        10.1462 
 210   0.0000       0.379490        10.3265 
 211   0.0000       0.383183        10.4270 
 212   0.0000       0.386451        10.5159 
 213   0.0000       0.388785        10.5794 
 214   0.0000       0.393403        10.7050 
 215   0.0000       0.396335        10.7848 
 216   0.0000       0.401146        10.9157 
 217   0.0000       0.407725        11.0948 
 218   0.0000       0.411170        11.1885 
 219   0.0000       0.411764        11.2047 
 220   0.0000       0.416743        11.3402 
 221   0.0000       0.419536        11.4161 
 222   0.0000       0.422204        11.4887 
 223   0.0000       0.426313        11.6006 
 224   0.0000       0.427462        11.6318 
 225   0.0000       0.428183        11.6515 
 226   0.0000       0.433230        11.7888 
 227   0.0000       0.438759        11.9393 
 228   0.0000       0.441861        12.0237 
 229   0.0000       0.443363        12.0645 
 230   0.0000       0.447443        12.1755 
 231   0.0000       0.454765        12.3748 
 232   0.0000       0.457787        12.4570 
 233   0.0000       0.459668        12.5082 
 234   0.0000       0.465391        12.6639 
 235   0.0000       0.468225        12.7410 
 236   0.0000       0.472655        12.8616 
 237   0.0000       0.474426        12.9098 
 238   0.0000       0.477843        13.0028 
 239   0.0000       0.483490        13.1564 
 240   0.0000       0.490138        13.3373 
 241   0.0000       0.494012        13.4428 
 242   0.0000       0.499261        13.5856 
 243   0.0000       0.505731        13.7616 
 244   0.0000       0.510743        13.8980 
 245   0.0000       0.514365        13.9966 
 246   0.0000       0.517641        14.0857 
 247   0.0000       0.519561        14.1380 
 248   0.0000       0.520890        14.1741 
 249   0.0000       0.522037        14.2053 
 250   0.0000       0.527106        14.3433 
 251   0.0000       0.531270        14.4566 
 252   0.0000       0.533236        14.5101 
 253   0.0000       0.535419        14.5695 
 254   0.0000       0.537014        14.6129 
 255   0.0000       0.540568        14.7096 
 256   0.0000       0.542049        14.7499 
 257   0.0000       0.546112        14.8605 
 258   0.0000       0.547174        14.8894 
 259   0.0000       0.550286        14.9740 
 260   0.0000       0.552084        15.0230 
 261   0.0000       0.552912        15.0455 
 262   0.0000       0.554443        15.0872 
 263   0.0000       0.561706        15.2848 
 264   0.0000       0.564940        15.3728 
 265   0.0000       0.567021        15.4294 
 266   0.0000       0.569460        15.4958 
 267   0.0000       0.571881        15.5617 
 268   0.0000       0.575068        15.6484 
 269   0.0000       0.576431        15.6855 
 270   0.0000       0.577313        15.7095 
 271   0.0000       0.581608        15.8263 
 272   0.0000       0.582676        15.8554 
 273   0.0000       0.584100        15.8942 
 274   0.0000       0.588542        16.0150 
 275   0.0000       0.589228        16.0337 
 276   0.0000       0.591094        16.0845 
 277   0.0000       0.593724        16.1560 
 278   0.0000       0.594803        16.1854 
 279   0.0000       0.598238        16.2789 
 280   0.0000       0.599849        16.3227 
 281   0.0000       0.601942        16.3797 
 282   0.0000       0.602511        16.3951 
 283   0.0000       0.604113        16.4387 
 284   0.0000       0.606941        16.5157 
 285   0.0000       0.607588        16.5333 
 286   0.0000       0.609235        16.5781 
 287   0.0000       0.611524        16.6404 
 288   0.0000       0.612827        16.6759 
 289   0.0000       0.614773        16.7288 
 290   0.0000       0.615542        16.7498 
 291   0.0000       0.616709        16.7815 
 292   0.0000       0.619334        16.8529 
 293   0.0000       0.621249        16.9051 
 294   0.0000       0.622105        16.9283 
 295   0.0000       0.625132        17.0107 
 296   0.0000       0.628073        17.0907 
 297   0.0000       0.629635        17.1332 
 298   0.0000       0.632371        17.2077 
 299   0.0000       0.634305        17.2603 
 300   0.0000       0.635795        17.3009 
 301   0.0000       0.638291        17.3688 
 302   0.0000       0.644488        17.5374 
 303   0.0000       0.644809        17.5462 
 304   0.0000       0.646540        17.5932 
 305   0.0000       0.649408        17.6713 
 306   0.0000       0.653915        17.7939 
 307   0.0000       0.654390        17.8069 
 308   0.0000       0.657620        17.8948 
 309   0.0000       0.659390        17.9429 
 310   0.0000       0.663331        18.0502 
 311   0.0000       0.664722        18.0880 
 312   0.0000       0.671274        18.2663 
 313   0.0000       0.672183        18.2910 
 314   0.0000       0.674760        18.3611 
 315   0.0000       0.676149        18.3989 
 316   0.0000       0.680832        18.5264 
 317   0.0000       0.682907        18.5829 
 318   0.0000       0.686961        18.6932 
 319   0.0000       0.689020        18.7492 
 320   0.0000       0.690520        18.7900 
 321   0.0000       0.692904        18.8549 
 322   0.0000       0.695504        18.9256 
 323   0.0000       0.698404        19.0045 
 324   0.0000       0.702200        19.1078 
 325   0.0000       0.704807        19.1788 
 326   0.0000       0.705671        19.2023 
 327   0.0000       0.708936        19.2911 
 328   0.0000       0.710026        19.3208 
 329   0.0000       0.711005        19.3474 
 330   0.0000       0.717133        19.5142 
 331   0.0000       0.718837        19.5606 
 332   0.0000       0.720573        19.6078 
 333   0.0000       0.721862        19.6429 
 334   0.0000       0.724099        19.7037 
 335   0.0000       0.728736        19.8299 
 336   0.0000       0.730701        19.8834 
 337   0.0000       0.735613        20.0170 
 338   0.0000       0.738193        20.0873 
 339   0.0000       0.740792        20.1580 
 340   0.0000       0.743958        20.2441 
 341   0.0000       0.747598        20.3432 
 342   0.0000       0.750877        20.4324 
 343   0.0000       0.752656        20.4808 
 344   0.0000       0.754450        20.5296 
 345   0.0000       0.756098        20.5745 
 346   0.0000       0.760718        20.7002 
 347   0.0000       0.763892        20.7866 
 348   0.0000       0.765729        20.8365 
 349   0.0000       0.769175        20.9303 
 350   0.0000       0.770725        20.9725 
 351   0.0000       0.777231        21.1495 
 352   0.0000       0.777968        21.1696 
 353   0.0000       0.783241        21.3131 
 354   0.0000       0.792389        21.5620 
 355   0.0000       0.795416        21.6444 
 356   0.0000       0.795708        21.6523 
 357   0.0000       0.803356        21.8604 
 358   0.0000       0.805544        21.9200 
 359   0.0000       0.812484        22.1088 
 360   0.0000       0.814906        22.1747 
 361   0.0000       0.825017        22.4498 
 362   0.0000       0.829244        22.5649 
 363   0.0000       0.831586        22.6286 
 364   0.0000       0.838773        22.8242 
 365   0.0000       0.843672        22.9575 
 366   0.0000       0.849322        23.1112 
 367   0.0000       0.856480        23.3060 
 368   0.0000       0.859003        23.3747 
 369   0.0000       0.863883        23.5074 
 370   0.0000       0.866813        23.5872 
 371   0.0000       0.870562        23.6892 
 372   0.0000       0.873477        23.7685 
 373   0.0000       0.878238        23.8981 
 374   0.0000       0.883067        24.0295 
 375   0.0000       0.888599        24.1800 
 376   0.0000       0.893377        24.3100 
 377   0.0000       0.897813        24.4307 
 378   0.0000       0.907863        24.7042 
 379   0.0000       0.909745        24.7554 
 380   0.0000       0.913023        24.8446 
 381   0.0000       0.918398        24.9909 
 382   0.0000       0.923972        25.1426 
 383   0.0000       0.930074        25.3086 
 384   0.0000       0.930471        25.3194 
 385   0.0000       0.939714        25.5709 
 386   0.0000       0.940707        25.5979 
 387   0.0000       0.950807        25.8728 
 388   0.0000       0.955467        25.9996 
 389   0.0000       0.967780        26.3346 
 390   0.0000       0.975482        26.5442 
 391   0.0000       0.980917        26.6921 
 392   0.0000       0.987303        26.8659 
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 876   0.0000       3.257348        88.6370 
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 1007   0.0000       3.761302       102.3502 
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 1027   0.0000       3.853119       104.8487 
 1028   0.0000       3.859933       105.0341 
 1029   0.0000       3.861240       105.0697 
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 1054   0.0000       4.011488       109.1581 
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 1057   0.0000       4.027315       109.5888 
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 1064   0.0000       4.061420       110.5168 
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 1066   0.0000       4.075908       110.9111 
 1067   0.0000       4.086232       111.1920 
 1068   0.0000       4.089011       111.2676 
 1069   0.0000       4.092633       111.3662 
 1070   0.0000       4.093524       111.3904 
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 1073   0.0000       4.125822       112.2693 
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 1075   0.0000       4.139613       112.6446 
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 1077   0.0000       4.157361       113.1275 
 1078   0.0000       4.161263       113.2337 
 1079   0.0000       4.166151       113.3667 
 1080   0.0000       4.175118       113.6107 
 1081   0.0000       4.187935       113.9595 
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 1083   0.0000       4.194514       114.1385 
 1084   0.0000       4.197971       114.2326 
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 1086   0.0000       4.204042       114.3978 
 1087   0.0000       4.206919       114.4761 
 1088   0.0000       4.212050       114.6157 
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 1090   0.0000       4.224915       114.9658 
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 1096   0.0000       4.241684       115.4221 
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 1099   0.0000       4.253024       115.7307 
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 1105   0.0000       4.282719       116.5387 
 1106   0.0000       4.284609       116.5901 
 1107   0.0000       4.287877       116.6791 
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 1118   0.0000       4.344253       118.2131 
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 1123   0.0000       4.365331       118.7867 
 1124   0.0000       4.367721       118.8517 
 1125   0.0000       4.375041       119.0509 
 1126   0.0000       4.381276       119.2206 
 1127   0.0000       4.382240       119.2468 
 1128   0.0000       4.386791       119.3707 
 1129   0.0000       4.394824       119.5892 
 1130   0.0000       4.402516       119.7985 
 1131   0.0000       4.404932       119.8643 
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 1133   0.0000       4.419241       120.2537 
 1134   0.0000       4.425282       120.4180 
 1135   0.0000       4.427784       120.4861 
 1136   0.0000       4.436647       120.7273 
 1137   0.0000       4.454989       121.2264 
 1138   0.0000       4.466324       121.5349 
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 1140   0.0000       4.479390       121.8904 
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 1146   0.0000       4.523315       123.0857 
 1147   0.0000       4.528692       123.2320 
 1148   0.0000       4.532618       123.3388 
 1149   0.0000       4.538435       123.4971 
 1150   0.0000       4.539243       123.5191 
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 1153   0.0000       4.553503       123.9071 
 1154   0.0000       4.568330       124.3106 
 1155   0.0000       4.573761       124.4584 
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 1157   0.0000       4.593485       124.9951 
 1158   0.0000       4.593586       124.9978 
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 1160   0.0000       4.602592       125.2429 
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 1164   0.0000       4.620148       125.7206 
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 1167   0.0000       4.648338       126.4877 
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 1169   0.0000       4.658490       126.7640 
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 1178   0.0000       4.715604       128.3181 
 1179   0.0000       4.722780       128.5134 
 1180   0.0000       4.735020       128.8464 
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 1183   0.0000       4.770937       129.8238 
 1184   0.0000       4.771928       129.8508 
 1185   0.0000       4.782083       130.1271 
 1186   0.0000       4.783991       130.1790 
 1187   0.0000       4.791374       130.3799 
 1188   0.0000       4.796256       130.5128 
 1189   0.0000       4.799838       130.6102 
 1190   0.0000       4.800934       130.6400 
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 1193   0.0000       4.831301       131.4664 
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 1195   0.0000       4.846454       131.8787 
 1196   0.0000       4.856417       132.1498 
 1197   0.0000       4.858564       132.2082 
 1198   0.0000       4.865244       132.3900 
 1199   0.0000       4.876828       132.7052 
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 1202   0.0000       4.901415       133.3743 
 1203   0.0000       4.913589       133.7055 
 1204   0.0000       4.921578       133.9229 
 1205   0.0000       4.974030       135.3502 
 1206   0.0000       4.975396       135.3874 
 1207   0.0000       4.991982       135.8387 
 1208   0.0000       5.016493       136.5057 
 1209   0.0000       5.040727       137.1651 
 1210   0.0000       5.052395       137.4826 
 1211   0.0000       5.055793       137.5751 
 1212   0.0000       5.062161       137.7484 
 1213   0.0000       5.067666       137.8982 
 1214   0.0000       5.069392       137.9452 
 1215   0.0000       5.084949       138.3685 
 1216   0.0000       5.086141       138.4009 
 1217   0.0000       5.093177       138.5924 
 1218   0.0000       5.103784       138.8810 
 1219   0.0000       5.107970       138.9949 
 1220   0.0000       5.113461       139.1443 
 1221   0.0000       5.190300       141.2352 
 1222   0.0000       5.190750       141.2475 
 1223   0.0000       5.213849       141.8760 
 1224   0.0000       5.218929       142.0143 
 1225   0.0000       5.224979       142.1789 
 1226   0.0000       5.228597       142.2773 
 1227   0.0000       5.236301       142.4870 
 1228   0.0000       5.240449       142.5999 
 1229   0.0000       5.244003       142.6966 
 1230   0.0000       5.244512       142.7104 
 1231   0.0000       5.249813       142.8547 
 1232   0.0000       5.253676       142.9598 
 1233   0.0000       5.263153       143.2177 
 1234   0.0000       5.265469       143.2807 
 1235   0.0000       5.271085       143.4335 
 1236   0.0000       5.271605       143.4477 
 1237   0.0000       5.288795       143.9154 
 1238   0.0000       5.297636       144.1560 
 1239   0.0000       5.308103       144.4408 
 1240   0.0000       5.313735       144.5941 
 1241   0.0000       5.321978       144.8184 
 1242   0.0000       5.337727       145.2469 
 1243   0.0000       5.340038       145.3098 
 1244   0.0000       5.347675       145.5176 
 1245   0.0000       5.377220       146.3216 
 1246   0.0000       5.381949       146.4503 
 1247   0.0000       5.392668       146.7420 
 1248   0.0000       5.400444       146.9536 
 1249   0.0000       5.401144       146.9726 
 1250   0.0000       5.409714       147.2058 
 1251   0.0000       5.413078       147.2974 
 1252   0.0000       5.423457       147.5798 
 1253   0.0000       5.427218       147.6821 
 1254   0.0000       5.430599       147.7741 
 1255   0.0000       5.438164       147.9800 
 1256   0.0000       5.443794       148.1332 
 1257   0.0000       5.447812       148.2425 
 1258   0.0000       5.472866       148.9243 
 1259   0.0000       5.486991       149.3086 
 1260   0.0000      23.251242       632.6985 
 1261   0.0000      23.338813       635.0814 
 1262   0.0000      23.344934       635.2480 
 1263   0.0000      23.348597       635.3476 
 1264   0.0000      23.377989       636.1474 
 1265   0.0000      23.388980       636.4465 
 1266   0.0000      23.539103       640.5316 
 1267   0.0000      23.543093       640.6401 
 1268   0.0000      23.575427       641.5200 
 1269   0.0000      23.586135       641.8114 
 1270   0.0000      23.593568       642.0136 
 1271   0.0000      23.598394       642.1449 
 1272   0.0000      23.610125       642.4642 
 1273   0.0000      23.622552       642.8023 
 1274   0.0000      23.631714       643.0516 
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 1276   0.0000      23.644083       643.3882 
 1277   0.0000      23.651976       643.6030 
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 1279   0.0000      23.685681       644.5201 
 1280   0.0000      23.696825       644.8234 
 1281   0.0000      23.715339       645.3272 
 1282   0.0000      23.716173       645.3499 
 1283   0.0000      23.742135       646.0563 
 1284   0.0000      23.745026       646.1350 
 1285   0.0000      23.776488       646.9911 
 1286   0.0000      23.781066       647.1157 
 1287   0.0000      23.801000       647.6581 
 1288   0.0000      23.831154       648.4787 
 1289   0.0000      23.855531       649.1420 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.101970
   1 C :   -0.211139
   2 C :   -0.143232
   3 C :   -0.173079
   4 C :   -0.164325
   5 H :    0.075520
   6 H :    0.069807
   7 H :    0.053554
   8 H :    0.092018
   9 H :    0.083652
  10 H :    0.083480
  11 H :    0.083802
  12 H :    0.081855
  13 H :    0.085672
  14 H :    0.083141
  15 C :   -0.175399
  16 C :   -0.112576
  17 C :   -0.157638
  18 C :   -0.170315
  19 C :   -0.177685
  20 H :    0.082744
  21 H :    0.089782
  22 H :    0.023151
  23 H :    0.094684
  24 H :    0.087469
  25 H :    0.076067
  26 H :    0.075644
  27 H :    0.081093
  28 H :    0.087139
  29 H :    0.090404
  30 C :   -0.166412
  31 C :   -0.206556
  32 C :   -0.137866
  33 C :   -0.152274
  34 C :   -0.148652
  35 H :    0.055524
  36 H :    0.099941
  37 H :    0.098166
  38 H :    0.073323
  39 H :    0.080226
  40 H :    0.084176
  41 H :    0.071588
  42 H :    0.080724
  43 H :    0.086524
  44 H :    0.082577
  45 C :   -0.168571
  46 C :   -0.135390
  47 C :   -0.159241
  48 C :   -0.167283
  49 C :   -0.176524
  50 H :    0.071876
  51 H :    0.066123
  52 H :    0.112536
  53 H :    0.077737
  54 H :    0.068264
  55 H :    0.054897
  56 H :    0.072092
  57 H :    0.098230
  58 H :    0.092130
  59 H :    0.096994
  60 C :   -0.157704
  61 C :   -0.161037
  62 C :   -0.149186
  63 C :   -0.174521
  64 C :   -0.169590
  65 H :    0.091030
  66 H :    0.076463
  67 H :    0.069731
  68 H :    0.084965
  69 H :    0.086684
  70 H :    0.075917
  71 H :    0.081296
  72 H :    0.086385
  73 H :    0.076800
  74 H :    0.083275
  75 C :   -0.180654
  76 C :   -0.116651
  77 C :   -0.187956
  78 C :   -0.160829
  79 C :   -0.156940
  80 H :    0.079503
  81 H :    0.078782
  82 H :    0.067442
  83 H :    0.082798
  84 H :    0.080453
  85 H :    0.080250
  86 H :    0.088540
  87 H :    0.081997
  88 H :    0.080940
  89 H :    0.083616
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.254605
   1 C :   -0.249797
   2 C :   -0.220628
   3 C :   -0.242170
   4 C :   -0.223486
   5 H :    0.125941
   6 H :    0.122225
   7 H :    0.120949
   8 H :    0.120621
   9 H :    0.111655
  10 H :    0.116793
  11 H :    0.120870
  12 H :    0.116555
  13 H :    0.123528
  14 H :    0.115860
  15 C :   -0.233801
  16 C :   -0.243924
  17 C :   -0.236424
  18 C :   -0.248529
  19 C :   -0.238613
  20 H :    0.117743
  21 H :    0.116232
  22 H :    0.124548
  23 H :    0.104851
  24 H :    0.121539
  25 H :    0.129282
  26 H :    0.119111
  27 H :    0.126673
  28 H :    0.124604
  29 H :    0.116545
  30 C :   -0.234593
  31 C :   -0.244087
  32 C :   -0.261869
  33 C :   -0.250770
  34 C :   -0.251334
  35 H :    0.131047
  36 H :    0.111967
  37 H :    0.113318
  38 H :    0.133165
  39 H :    0.124682
  40 H :    0.128633
  41 H :    0.129168
  42 H :    0.124278
  43 H :    0.118808
  44 H :    0.129867
  45 C :   -0.260683
  46 C :   -0.256171
  47 C :   -0.240475
  48 C :   -0.244199
  49 C :   -0.218861
  50 H :    0.125903
  51 H :    0.119879
  52 H :    0.120377
  53 H :    0.141309
  54 H :    0.113382
  55 H :    0.117954
  56 H :    0.123080
  57 H :    0.116522
  58 H :    0.131079
  59 H :    0.115632
  60 C :   -0.257421
  61 C :   -0.263801
  62 C :   -0.245047
  63 C :   -0.253438
  64 C :   -0.236713
  65 H :    0.132029
  66 H :    0.143023
  67 H :    0.121814
  68 H :    0.121982
  69 H :    0.116990
  70 H :    0.132872
  71 H :    0.121149
  72 H :    0.126141
  73 H :    0.115242
  74 H :    0.119502
  75 C :   -0.245813
  76 C :   -0.252727
  77 C :   -0.255726
  78 C :   -0.219755
  79 C :   -0.214955
  80 H :    0.113727
  81 H :    0.112932
  82 H :    0.135054
  83 H :    0.116847
  84 H :    0.126990
  85 H :    0.120558
  86 H :    0.121033
  87 H :    0.108123
  88 H :    0.115253
  89 H :    0.112979

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.756907  s :     2.756907
      pz      :     0.996513  p :     3.031966
      px      :     1.013119
      py      :     1.022334
      dz2     :     0.080635  d :     0.421734
      dxz     :     0.082011
      dyz     :     0.093028
      dx2y2   :     0.060300
      dxy     :     0.105759
      f0      :     0.005886  f :     0.043997
      f+1     :     0.005010
      f-1     :     0.008141
      f+2     :     0.006821
      f-2     :     0.005294
      f+3     :     0.004183
      f-3     :     0.008663
  1 C s       :     2.776999  s :     2.776999
      pz      :     0.983611  p :     3.021735
      px      :     1.014351
      py      :     1.023773
      dz2     :     0.081727  d :     0.408865
      dxz     :     0.057882
      dyz     :     0.106277
      dx2y2   :     0.095538
      dxy     :     0.067441
      f0      :     0.006035  f :     0.042197
      f+1     :     0.004915
      f-1     :     0.007203
      f+2     :     0.003960
      f-2     :     0.007864
      f+3     :     0.007021
      f-3     :     0.005199
  2 C s       :     2.774087  s :     2.774087
      pz      :     0.998127  p :     3.034370
      px      :     1.026839
      py      :     1.009404
      dz2     :     0.082373  d :     0.374270
      dxz     :     0.075361
      dyz     :     0.082112
      dx2y2   :     0.064497
      dxy     :     0.069927
      f0      :     0.007411  f :     0.037901
      f+1     :     0.003692
      f-1     :     0.006277
      f+2     :     0.007277
      f-2     :     0.005083
      f+3     :     0.005104
      f-3     :     0.003056
  3 C s       :     2.775805  s :     2.775805
      pz      :     1.000643  p :     3.028110
      px      :     1.020513
      py      :     1.006954
      dz2     :     0.083237  d :     0.398173
      dxz     :     0.072765
      dyz     :     0.084905
      dx2y2   :     0.071673
      dxy     :     0.085593
      f0      :     0.004237  f :     0.040082
      f+1     :     0.005516
      f-1     :     0.007679
      f+2     :     0.006811
      f-2     :     0.004490
      f+3     :     0.003682
      f-3     :     0.007667
  4 C s       :     2.782216  s :     2.782216
      pz      :     0.999774  p :     3.021060
      px      :     1.007357
      py      :     1.013930
      dz2     :     0.079849  d :     0.380787
      dxz     :     0.058135
      dyz     :     0.103065
      dx2y2   :     0.088220
      dxy     :     0.051517
      f0      :     0.006274  f :     0.039423
      f+1     :     0.004663
      f-1     :     0.007442
      f+2     :     0.004347
      f-2     :     0.007393
      f+3     :     0.005983
      f-3     :     0.003321
  5 H s       :     0.812377  s :     0.812377
      pz      :     0.014490  p :     0.061682
      px      :     0.025998
      py      :     0.021195
  6 H s       :     0.817045  s :     0.817045
      pz      :     0.024695  p :     0.060730
      px      :     0.020476
      py      :     0.015559
  7 H s       :     0.829459  s :     0.829459
      pz      :     0.023278  p :     0.049593
      px      :     0.013813
      py      :     0.012501
  8 H s       :     0.821065  s :     0.821065
      pz      :     0.013334  p :     0.058314
      px      :     0.033205
      py      :     0.011776
  9 H s       :     0.821603  s :     0.821603
      pz      :     0.016253  p :     0.066742
      px      :     0.020345
      py      :     0.030144
 10 H s       :     0.820833  s :     0.820833
      pz      :     0.016230  p :     0.062375
      px      :     0.031064
      py      :     0.015080
 11 H s       :     0.822957  s :     0.822957
      pz      :     0.013584  p :     0.056173
      px      :     0.026426
      py      :     0.016163
 12 H s       :     0.821734  s :     0.821734
      pz      :     0.029147  p :     0.061711
      px      :     0.018650
      py      :     0.013914
 13 H s       :     0.823689  s :     0.823689
      pz      :     0.010767  p :     0.052783
      px      :     0.031221
      py      :     0.010795
 14 H s       :     0.820411  s :     0.820411
      pz      :     0.024142  p :     0.063729
      px      :     0.016136
      py      :     0.023450
 15 C s       :     2.765589  s :     2.765589
      pz      :     1.019634  p :     3.031575
      px      :     1.002373
      py      :     1.009567
      dz2     :     0.098162  d :     0.396972
      dxz     :     0.059908
      dyz     :     0.051804
      dx2y2   :     0.083994
      dxy     :     0.103105
      f0      :     0.004250  f :     0.039665
      f+1     :     0.004584
      f-1     :     0.005995
      f+2     :     0.006956
      f-2     :     0.004836
      f+3     :     0.007766
      f-3     :     0.005277
 16 C s       :     2.760626  s :     2.760626
      pz      :     1.023972  p :     3.040609
      px      :     1.009394
      py      :     1.007243
      dz2     :     0.044223  d :     0.401412
      dxz     :     0.092222
      dyz     :     0.095658
      dx2y2   :     0.103869
      dxy     :     0.065440
      f0      :     0.004449  f :     0.041277
      f+1     :     0.005483
      f-1     :     0.005526
      f+2     :     0.006879
      f-2     :     0.004499
      f+3     :     0.006155
      f-3     :     0.008286
 17 C s       :     2.793699  s :     2.793699
      pz      :     1.007922  p :     3.014837
      px      :     0.997827
      py      :     1.009088
      dz2     :     0.056031  d :     0.389208
      dxz     :     0.092647
      dyz     :     0.079139
      dx2y2   :     0.069603
      dxy     :     0.091787
      f0      :     0.003319  f :     0.038681
      f+1     :     0.004921
      f-1     :     0.006942
      f+2     :     0.004010
      f-2     :     0.006208
      f+3     :     0.007472
      f-3     :     0.005809
 18 C s       :     2.791705  s :     2.791705
      pz      :     1.013714  p :     3.023568
      px      :     1.007815
      py      :     1.002039
      dz2     :     0.101019  d :     0.394098
      dxz     :     0.086536
      dyz     :     0.032575
      dx2y2   :     0.109407
      dxy     :     0.064561
      f0      :     0.003887  f :     0.039157
      f+1     :     0.006252
      f-1     :     0.004407
      f+2     :     0.006204
      f-2     :     0.007102
      f+3     :     0.004852
      f-3     :     0.006453
 19 C s       :     2.777712  s :     2.777712
      pz      :     1.020555  p :     3.032249
      px      :     1.002163
      py      :     1.009531
      dz2     :     0.059230  d :     0.388004
      dxz     :     0.082521
      dyz     :     0.092451
      dx2y2   :     0.080287
      dxy     :     0.073515
      f0      :     0.006891  f :     0.040648
      f+1     :     0.005257
      f-1     :     0.004274
      f+2     :     0.006434
      f-2     :     0.005849
      f+3     :     0.005849
      f-3     :     0.006094
 20 H s       :     0.817322  s :     0.817322
      pz      :     0.032999  p :     0.064936
      px      :     0.015514
      py      :     0.016423
 21 H s       :     0.820604  s :     0.820604
      pz      :     0.014855  p :     0.063164
      px      :     0.017748
      py      :     0.030561
 22 H s       :     0.817170  s :     0.817170
      pz      :     0.020725  p :     0.058282
      px      :     0.012182
      py      :     0.025376
 23 H s       :     0.823891  s :     0.823891
      pz      :     0.024377  p :     0.071258
      px      :     0.028794
      py      :     0.018087
 24 H s       :     0.822447  s :     0.822447
      pz      :     0.027803  p :     0.056014
      px      :     0.016172
      py      :     0.012039
 25 H s       :     0.819534  s :     0.819534
      pz      :     0.016543  p :     0.051183
      px      :     0.014216
      py      :     0.020424
 26 H s       :     0.824792  s :     0.824792
      pz      :     0.031352  p :     0.056097
      px      :     0.012579
      py      :     0.012166
 27 H s       :     0.821220  s :     0.821220
      pz      :     0.010818  p :     0.052107
      px      :     0.010547
      py      :     0.030743
 28 H s       :     0.821797  s :     0.821797
      pz      :     0.014560  p :     0.053599
      px      :     0.025028
      py      :     0.014011
 29 H s       :     0.821047  s :     0.821047
      pz      :     0.021685  p :     0.062407
      px      :     0.014100
      py      :     0.026622
 30 C s       :     2.776589  s :     2.776589
      pz      :     1.006890  p :     3.029295
      px      :     1.027589
      py      :     0.994817
      dz2     :     0.074538  d :     0.388743
      dxz     :     0.095084
      dyz     :     0.067048
      dx2y2   :     0.106125
      dxy     :     0.045948
      f0      :     0.006877  f :     0.039966
      f+1     :     0.006261
      f-1     :     0.004586
      f+2     :     0.005229
      f-2     :     0.006038
      f+3     :     0.004048
      f-3     :     0.006928
 31 C s       :     2.780977  s :     2.780977
      pz      :     0.979304  p :     3.018352
      px      :     1.023700
      py      :     1.015348
      dz2     :     0.083150  d :     0.405268
      dxz     :     0.066108
      dyz     :     0.098672
      dx2y2   :     0.074611
      dxy     :     0.082728
      f0      :     0.005863  f :     0.039491
      f+1     :     0.004812
      f-1     :     0.005519
      f+2     :     0.004535
      f-2     :     0.006369
      f+3     :     0.005345
      f-3     :     0.007048
 32 C s       :     2.772214  s :     2.772214
      pz      :     1.000712  p :     3.021121
      px      :     1.018604
      py      :     1.001805
      dz2     :     0.082572  d :     0.423438
      dxz     :     0.092148
      dyz     :     0.062394
      dx2y2   :     0.101644
      dxy     :     0.084681
      f0      :     0.004557  f :     0.045096
      f+1     :     0.007552
      f-1     :     0.004724
      f+2     :     0.005663
      f-2     :     0.008028
      f+3     :     0.008719
      f-3     :     0.005853
 33 C s       :     2.775694  s :     2.775694
      pz      :     1.003901  p :     3.003067
      px      :     0.997242
      py      :     1.001924
      dz2     :     0.066747  d :     0.428630
      dxz     :     0.104408
      dyz     :     0.102365
      dx2y2   :     0.056770
      dxy     :     0.098338
      f0      :     0.007777  f :     0.043380
      f+1     :     0.005589
      f-1     :     0.005086
      f+2     :     0.007987
      f-2     :     0.005968
      f+3     :     0.005441
      f-3     :     0.005532
 34 C s       :     2.763217  s :     2.763217
      pz      :     1.008910  p :     3.028899
      px      :     1.014251
      py      :     1.005738
      dz2     :     0.094322  d :     0.415353
      dxz     :     0.083150
      dyz     :     0.067318
      dx2y2   :     0.070773
      dxy     :     0.099790
      f0      :     0.003372  f :     0.043865
      f+1     :     0.008462
      f-1     :     0.006222
      f+2     :     0.007939
      f-2     :     0.005815
      f+3     :     0.008115
      f-3     :     0.003939
 35 H s       :     0.818576  s :     0.818576
      pz      :     0.012186  p :     0.050377
      px      :     0.009640
      py      :     0.028551
 36 H s       :     0.822129  s :     0.822129
      pz      :     0.019134  p :     0.065903
      px      :     0.031204
      py      :     0.015566
 37 H s       :     0.822162  s :     0.822162
      pz      :     0.015655  p :     0.064520
      px      :     0.028433
      py      :     0.020431
 38 H s       :     0.817864  s :     0.817864
      pz      :     0.023787  p :     0.048971
      px      :     0.011032
      py      :     0.014151
 39 H s       :     0.823059  s :     0.823059
      pz      :     0.013242  p :     0.052259
      px      :     0.011004
      py      :     0.028012
 40 H s       :     0.817617  s :     0.817617
      pz      :     0.027336  p :     0.053750
      px      :     0.016314
      py      :     0.010100
 41 H s       :     0.821374  s :     0.821374
      pz      :     0.016825  p :     0.049458
      px      :     0.013107
      py      :     0.019525
 42 H s       :     0.819678  s :     0.819678
      pz      :     0.015957  p :     0.056044
      px      :     0.022667
      py      :     0.017419
 43 H s       :     0.819139  s :     0.819139
      pz      :     0.030572  p :     0.062053
      px      :     0.013515
      py      :     0.017967
 44 H s       :     0.816101  s :     0.816101
      pz      :     0.011187  p :     0.054033
      px      :     0.016506
      py      :     0.026341
 45 C s       :     2.755697  s :     2.755697
      pz      :     1.009413  p :     3.022781
      px      :     1.021723
      py      :     0.991645
      dz2     :     0.057038  d :     0.436267
      dxz     :     0.107563
      dyz     :     0.097639
      dx2y2   :     0.099929
      dxy     :     0.074098
      f0      :     0.005593  f :     0.045938
      f+1     :     0.008192
      f-1     :     0.005148
      f+2     :     0.006485
      f-2     :     0.005822
      f+3     :     0.006686
      f-3     :     0.008012
 46 C s       :     2.753698  s :     2.753698
      pz      :     1.010725  p :     3.029215
      px      :     1.023931
      py      :     0.994559
      dz2     :     0.104047  d :     0.426891
      dxz     :     0.073363
      dyz     :     0.057082
      dx2y2   :     0.093621
      dxy     :     0.098777
      f0      :     0.004856  f :     0.046367
      f+1     :     0.006754
      f-1     :     0.002123
      f+2     :     0.007876
      f-2     :     0.010597
      f+3     :     0.007658
      f-3     :     0.006503
 47 C s       :     2.753590  s :     2.753590
      pz      :     1.021053  p :     3.028347
      px      :     0.993446
      py      :     1.013848
      dz2     :     0.081542  d :     0.415747
      dxz     :     0.071934
      dyz     :     0.097424
      dx2y2   :     0.088480
      dxy     :     0.076366
      f0      :     0.006353  f :     0.042792
      f+1     :     0.005842
      f-1     :     0.006644
      f+2     :     0.005731
      f-2     :     0.005510
      f+3     :     0.004932
      f-3     :     0.007779
 48 C s       :     2.761155  s :     2.761155
      pz      :     1.025299  p :     3.038704
      px      :     1.005208
      py      :     1.008197
      dz2     :     0.081268  d :     0.402297
      dxz     :     0.110776
      dyz     :     0.040110
      dx2y2   :     0.108981
      dxy     :     0.061163
      f0      :     0.005600  f :     0.042043
      f+1     :     0.006297
      f-1     :     0.005142
      f+2     :     0.007225
      f-2     :     0.004801
      f+3     :     0.004908
      f-3     :     0.008072
 49 C s       :     2.783194  s :     2.783194
      pz      :     1.016190  p :     3.013903
      px      :     0.994615
      py      :     1.003099
      dz2     :     0.083968  d :     0.383651
      dxz     :     0.069992
      dyz     :     0.054422
      dx2y2   :     0.076014
      dxy     :     0.099256
      f0      :     0.004959  f :     0.038112
      f+1     :     0.003572
      f-1     :     0.004580
      f+2     :     0.005967
      f-2     :     0.006221
      f+3     :     0.007420
      f-3     :     0.005392
 50 H s       :     0.818901  s :     0.818901
      pz      :     0.018544  p :     0.055196
      px      :     0.011833
      py      :     0.024819
 51 H s       :     0.817589  s :     0.817589
      pz      :     0.022795  p :     0.062532
      px      :     0.025949
      py      :     0.013788
 52 H s       :     0.818519  s :     0.818519
      pz      :     0.034444  p :     0.061104
      px      :     0.012231
      py      :     0.014429
 53 H s       :     0.802617  s :     0.802617
      pz      :     0.016089  p :     0.056074
      px      :     0.015245
      py      :     0.024741
 54 H s       :     0.819946  s :     0.819946
      pz      :     0.026952  p :     0.066672
      px      :     0.017589
      py      :     0.022131
 55 H s       :     0.822478  s :     0.822478
      pz      :     0.015890  p :     0.059568
      px      :     0.028555
      py      :     0.015123
 56 H s       :     0.817808  s :     0.817808
      pz      :     0.014737  p :     0.059112
      px      :     0.012508
      py      :     0.031867
 57 H s       :     0.819234  s :     0.819234
      pz      :     0.025314  p :     0.064244
      px      :     0.023559
      py      :     0.015371
 58 H s       :     0.819254  s :     0.819254
      pz      :     0.013142  p :     0.049667
      px      :     0.018584
      py      :     0.017941
 59 H s       :     0.822129  s :     0.822129
      pz      :     0.034218  p :     0.062239
      px      :     0.014561
      py      :     0.013461
 60 C s       :     2.787871  s :     2.787871
      pz      :     1.007325  p :     3.014490
      px      :     0.995663
      py      :     1.011502
      dz2     :     0.067632  d :     0.411179
      dxz     :     0.093250
      dyz     :     0.085173
      dx2y2   :     0.069033
      dxy     :     0.096092
      f0      :     0.005071  f :     0.043881
      f+1     :     0.005148
      f-1     :     0.007648
      f+2     :     0.005009
      f-2     :     0.007296
      f+3     :     0.008290
      f-3     :     0.005420
 61 C s       :     2.777767  s :     2.777767
      pz      :     1.013283  p :     3.018236
      px      :     0.992760
      py      :     1.012193
      dz2     :     0.111692  d :     0.424310
      dxz     :     0.055799
      dyz     :     0.070140
      dx2y2   :     0.070847
      dxy     :     0.115832
      f0      :     0.004780  f :     0.043487
      f+1     :     0.004022
      f-1     :     0.007360
      f+2     :     0.006976
      f-2     :     0.006136
      f+3     :     0.009378
      f-3     :     0.004836
 62 C s       :     2.777748  s :     2.777748
      pz      :     1.013394  p :     3.019015
      px      :     1.004917
      py      :     1.000704
      dz2     :     0.064091  d :     0.406271
      dxz     :     0.073960
      dyz     :     0.081140
      dx2y2   :     0.105430
      dxy     :     0.081650
      f0      :     0.004294  f :     0.042014
      f+1     :     0.006409
      f-1     :     0.003649
      f+2     :     0.006923
      f-2     :     0.004607
      f+3     :     0.007264
      f-3     :     0.008868
 63 C s       :     2.772079  s :     2.772079
      pz      :     1.019451  p :     3.033334
      px      :     0.999959
      py      :     1.013924
      dz2     :     0.044681  d :     0.405859
      dxz     :     0.095229
      dyz     :     0.083345
      dx2y2   :     0.073773
      dxy     :     0.108832
      f0      :     0.003461  f :     0.042166
      f+1     :     0.004383
      f-1     :     0.007700
      f+2     :     0.003798
      f-2     :     0.006166
      f+3     :     0.007060
      f-3     :     0.009597
 64 C s       :     2.778413  s :     2.778413
      pz      :     1.019845  p :     3.027678
      px      :     1.002572
      py      :     1.005261
      dz2     :     0.085430  d :     0.391030
      dxz     :     0.060174
      dyz     :     0.051277
      dx2y2   :     0.108148
      dxy     :     0.086000
      f0      :     0.006016  f :     0.039593
      f+1     :     0.003477
      f-1     :     0.001808
      f+2     :     0.006961
      f-2     :     0.006486
      f+3     :     0.007031
      f-3     :     0.007814
 65 H s       :     0.817955  s :     0.817955
      pz      :     0.023221  p :     0.050017
      px      :     0.014360
      py      :     0.012436
 66 H s       :     0.809490  s :     0.809490
      pz      :     0.016329  p :     0.047487
      px      :     0.012101
      py      :     0.019057
 67 H s       :     0.824183  s :     0.824183
      pz      :     0.028938  p :     0.054003
      px      :     0.011853
      py      :     0.013212
 68 H s       :     0.821974  s :     0.821974
      pz      :     0.011228  p :     0.056044
      px      :     0.018858
      py      :     0.025958
 69 H s       :     0.820064  s :     0.820064
      pz      :     0.032731  p :     0.062946
      px      :     0.016426
      py      :     0.013788
 70 H s       :     0.818823  s :     0.818823
      pz      :     0.015415  p :     0.048305
      px      :     0.010349
      py      :     0.022541
 71 H s       :     0.822784  s :     0.822784
      pz      :     0.017688  p :     0.056067
      px      :     0.020816
      py      :     0.017563
 72 H s       :     0.816997  s :     0.816997
      pz      :     0.024826  p :     0.056862
      px      :     0.016668
      py      :     0.015369
 73 H s       :     0.824655  s :     0.824655
      pz      :     0.016771  p :     0.060103
      px      :     0.012517
      py      :     0.030814
 74 H s       :     0.822025  s :     0.822025
      pz      :     0.033485  p :     0.058473
      px      :     0.012295
      py      :     0.012693
 75 C s       :     2.757567  s :     2.757567
      pz      :     1.002441  p :     3.032973
      px      :     1.020676
      py      :     1.009856
      dz2     :     0.124207  d :     0.413710
      dxz     :     0.079687
      dyz     :     0.073803
      dx2y2   :     0.108849
      dxy     :     0.027164
      f0      :     0.007360  f :     0.041564
      f+1     :     0.007462
      f-1     :     0.007729
      f+2     :     0.004875
      f-2     :     0.007601
      f+3     :     0.003132
      f-3     :     0.003405
 76 C s       :     2.756192  s :     2.756192
      pz      :     1.006163  p :     3.032275
      px      :     1.009267
      py      :     1.016846
      dz2     :     0.060704  d :     0.417443
      dxz     :     0.097422
      dyz     :     0.097517
      dx2y2   :     0.071153
      dxy     :     0.090647
      f0      :     0.009411  f :     0.046816
      f+1     :     0.004163
      f-1     :     0.007705
      f+2     :     0.006084
      f-2     :     0.006007
      f+3     :     0.003667
      f-3     :     0.009780
 77 C s       :     2.776441  s :     2.776441
      pz      :     0.995431  p :     3.013795
      px      :     1.009488
      py      :     1.008876
      dz2     :     0.092688  d :     0.421435
      dxz     :     0.087986
      dyz     :     0.093913
      dx2y2   :     0.074689
      dxy     :     0.072159
      f0      :     0.007392  f :     0.044055
      f+1     :     0.005451
      f-1     :     0.008874
      f+2     :     0.006746
      f-2     :     0.005306
      f+3     :     0.005515
      f-3     :     0.004770
 78 C s       :     2.782438  s :     2.782438
      pz      :     1.004584  p :     3.032828
      px      :     1.032706
      py      :     0.995537
      dz2     :     0.094242  d :     0.366952
      dxz     :     0.062085
      dyz     :     0.087457
      dx2y2   :     0.070744
      dxy     :     0.052425
      f0      :     0.006129  f :     0.037537
      f+1     :     0.007550
      f-1     :     0.007551
      f+2     :     0.003288
      f-2     :     0.004842
      f+3     :     0.005651
      f-3     :     0.002527
 79 C s       :     2.780282  s :     2.780282
      pz      :     1.006677  p :     3.033249
      px      :     1.024154
      py      :     1.002417
      dz2     :     0.064270  d :     0.363961
      dxz     :     0.090928
      dyz     :     0.075250
      dx2y2   :     0.053984
      dxy     :     0.079529
      f0      :     0.006609  f :     0.037462
      f+1     :     0.004698
      f-1     :     0.006593
      f+2     :     0.006409
      f-2     :     0.004104
      f+3     :     0.003300
      f-3     :     0.005750
 80 H s       :     0.822871  s :     0.822871
      pz      :     0.013717  p :     0.063401
      px      :     0.015557
      py      :     0.034127
 81 H s       :     0.819825  s :     0.819825
      pz      :     0.015021  p :     0.067243
      px      :     0.034672
      py      :     0.017550
 82 H s       :     0.807486  s :     0.807486
      pz      :     0.016531  p :     0.057460
      px      :     0.024588
      py      :     0.016341
 83 H s       :     0.819230  s :     0.819230
      pz      :     0.017997  p :     0.063923
      px      :     0.024080
      py      :     0.021846
 84 H s       :     0.824336  s :     0.824336
      pz      :     0.011249  p :     0.048673
      px      :     0.015770
      py      :     0.021654
 85 H s       :     0.821206  s :     0.821206
      pz      :     0.016270  p :     0.058236
      px      :     0.029311
      py      :     0.012655
 86 H s       :     0.823245  s :     0.823245
      pz      :     0.013821  p :     0.055722
      px      :     0.016484
      py      :     0.025417
 87 H s       :     0.821610  s :     0.821610
      pz      :     0.017271  p :     0.070266
      px      :     0.037008
      py      :     0.015987
 88 H s       :     0.822293  s :     0.822293
      pz      :     0.024135  p :     0.062454
      px      :     0.023820
      py      :     0.014499
 89 H s       :     0.823175  s :     0.823175
      pz      :     0.015766  p :     0.063846
      px      :     0.023970
      py      :     0.024110


                      *****************************
                      * 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      6.1020     6.0000    -0.1020     3.8637     3.8637     0.0000
  1 C      6.2111     6.0000    -0.2111     3.8917     3.8917    -0.0000
  2 C      6.1432     6.0000    -0.1432     3.8791     3.8791    -0.0000
  3 C      6.1731     6.0000    -0.1731     3.8973     3.8973     0.0000
  4 C      6.1643     6.0000    -0.1643     3.9373     3.9373     0.0000
  5 H      0.9245     1.0000     0.0755     0.9810     0.9810     0.0000
  6 H      0.9302     1.0000     0.0698     0.9820     0.9820     0.0000
  7 H      0.9464     1.0000     0.0536     0.9769     0.9769    -0.0000
  8 H      0.9080     1.0000     0.0920     0.9735     0.9735    -0.0000
  9 H      0.9163     1.0000     0.0837     0.9801     0.9801     0.0000
 10 H      0.9165     1.0000     0.0835     0.9783     0.9783     0.0000
 11 H      0.9162     1.0000     0.0838     0.9741     0.9741    -0.0000
 12 H      0.9181     1.0000     0.0819     0.9757     0.9757     0.0000
 13 H      0.9143     1.0000     0.0857     0.9738     0.9738     0.0000
 14 H      0.9169     1.0000     0.0831     0.9809     0.9809     0.0000
 15 C      6.1754     6.0000    -0.1754     3.8886     3.8886    -0.0000
 16 C      6.1126     6.0000    -0.1126     3.8778     3.8778    -0.0000
 17 C      6.1576     6.0000    -0.1576     3.8990     3.8990    -0.0000
 18 C      6.1703     6.0000    -0.1703     3.8754     3.8754    -0.0000
 19 C      6.1777     6.0000    -0.1777     3.9035     3.9035    -0.0000
 20 H      0.9173     1.0000     0.0827     0.9742     0.9742    -0.0000
 21 H      0.9102     1.0000     0.0898     0.9730     0.9730    -0.0000
 22 H      0.9768     1.0000     0.0232     0.9997     0.9997    -0.0000
 23 H      0.9053     1.0000     0.0947     0.9806     0.9806    -0.0000
 24 H      0.9125     1.0000     0.0875     0.9789     0.9789    -0.0000
 25 H      0.9239     1.0000     0.0761     0.9749     0.9749    -0.0000
 26 H      0.9244     1.0000     0.0756     0.9817     0.9817    -0.0000
 27 H      0.9189     1.0000     0.0811     0.9721     0.9721    -0.0000
 28 H      0.9129     1.0000     0.0871     0.9747     0.9747     0.0000
 29 H      0.9096     1.0000     0.0904     0.9751     0.9751    -0.0000
 30 C      6.1664     6.0000    -0.1664     3.8923     3.8923     0.0000
 31 C      6.2066     6.0000    -0.2066     3.9017     3.9017    -0.0000
 32 C      6.1379     6.0000    -0.1379     3.9020     3.9020    -0.0000
 33 C      6.1523     6.0000    -0.1523     3.9029     3.9029    -0.0000
 34 C      6.1487     6.0000    -0.1487     3.9095     3.9095     0.0000
 35 H      0.9445     1.0000     0.0555     0.9803     0.9803    -0.0000
 36 H      0.9001     1.0000     0.0999     0.9766     0.9766     0.0000
 37 H      0.9018     1.0000     0.0982     0.9753     0.9753     0.0000
 38 H      0.9267     1.0000     0.0733     0.9734     0.9734     0.0000
 39 H      0.9198     1.0000     0.0802     0.9741     0.9741     0.0000
 40 H      0.9158     1.0000     0.0842     0.9771     0.9771    -0.0000
 41 H      0.9284     1.0000     0.0716     0.9769     0.9769    -0.0000
 42 H      0.9193     1.0000     0.0807     0.9746     0.9746    -0.0000
 43 H      0.9135     1.0000     0.0865     0.9786     0.9786    -0.0000
 44 H      0.9174     1.0000     0.0826     0.9712     0.9712    -0.0000
 45 C      6.1686     6.0000    -0.1686     3.9114     3.9114     0.0000
 46 C      6.1354     6.0000    -0.1354     3.8762     3.8762    -0.0000
 47 C      6.1592     6.0000    -0.1592     3.9225     3.9225    -0.0000
 48 C      6.1673     6.0000    -0.1673     3.8998     3.8998    -0.0000
 49 C      6.1765     6.0000    -0.1765     3.9238     3.9238    -0.0000
 50 H      0.9281     1.0000     0.0719     0.9672     0.9672     0.0000
 51 H      0.9339     1.0000     0.0661     0.9805     0.9805    -0.0000
 52 H      0.8875     1.0000     0.1125     0.9672     0.9672    -0.0000
 53 H      0.9223     1.0000     0.0777     0.9712     0.9712    -0.0000
 54 H      0.9317     1.0000     0.0683     0.9938     0.9938    -0.0000
 55 H      0.9451     1.0000     0.0549     0.9818     0.9818    -0.0000
 56 H      0.9279     1.0000     0.0721     0.9741     0.9741    -0.0000
 57 H      0.9018     1.0000     0.0982     0.9714     0.9714    -0.0000
 58 H      0.9079     1.0000     0.0921     0.9703     0.9703    -0.0000
 59 H      0.9030     1.0000     0.0970     0.9797     0.9797    -0.0000
 60 C      6.1577     6.0000    -0.1577     3.9017     3.9017    -0.0000
 61 C      6.1610     6.0000    -0.1610     3.8759     3.8759    -0.0000
 62 C      6.1492     6.0000    -0.1492     3.8856     3.8856    -0.0000
 63 C      6.1745     6.0000    -0.1745     3.8859     3.8859    -0.0000
 64 C      6.1696     6.0000    -0.1696     3.8909     3.8909    -0.0000
 65 H      0.9090     1.0000     0.0910     0.9740     0.9740     0.0000
 66 H      0.9235     1.0000     0.0765     0.9750     0.9750     0.0000
 67 H      0.9303     1.0000     0.0697     0.9745     0.9745    -0.0000
 68 H      0.9150     1.0000     0.0850     0.9765     0.9765    -0.0000
 69 H      0.9133     1.0000     0.0867     0.9811     0.9811    -0.0000
 70 H      0.9241     1.0000     0.0759     0.9753     0.9753     0.0000
 71 H      0.9187     1.0000     0.0813     0.9725     0.9725     0.0000
 72 H      0.9136     1.0000     0.0864     0.9743     0.9743     0.0000
 73 H      0.9232     1.0000     0.0768     0.9831     0.9831    -0.0000
 74 H      0.9167     1.0000     0.0833     0.9774     0.9774    -0.0000
 75 C      6.1807     6.0000    -0.1807     3.8845     3.8845    -0.0000
 76 C      6.1167     6.0000    -0.1167     3.8922     3.8922     0.0000
 77 C      6.1880     6.0000    -0.1880     3.8724     3.8724     0.0000
 78 C      6.1608     6.0000    -0.1608     3.9004     3.9004     0.0000
 79 C      6.1569     6.0000    -0.1569     3.8974     3.8974     0.0000
 80 H      0.9205     1.0000     0.0795     0.9768     0.9768    -0.0000
 81 H      0.9212     1.0000     0.0788     0.9728     0.9728    -0.0000
 82 H      0.9326     1.0000     0.0674     0.9798     0.9798     0.0000
 83 H      0.9172     1.0000     0.0828     0.9779     0.9779     0.0000
 84 H      0.9195     1.0000     0.0805     0.9714     0.9714     0.0000
 85 H      0.9198     1.0000     0.0802     0.9721     0.9721    -0.0000
 86 H      0.9115     1.0000     0.0885     0.9742     0.9742    -0.0000
 87 H      0.9180     1.0000     0.0820     0.9829     0.9829     0.0000
 88 H      0.9191     1.0000     0.0809     0.9830     0.9830     0.0000
 89 H      0.9164     1.0000     0.0836     0.9779     0.9779     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9534 B(  0-C ,  4-C ) :   0.9770 B(  0-C ,  5-H ) :   1.0003 
B(  0-C ,  6-H ) :   0.9923 B(  1-C ,  2-C ) :   0.9687 B(  1-C ,  7-H ) :   0.9944 
B(  1-C ,  8-H ) :   0.9947 B(  2-C ,  3-C ) :   0.9619 B(  2-C ,  9-H ) :   0.9939 
B(  2-C , 10-H ) :   0.9946 B(  3-C ,  4-C ) :   0.9806 B(  3-C , 11-H ) :   0.9929 
B(  3-C , 12-H ) :   1.0011 B(  4-C , 13-H ) :   0.9868 B(  4-C , 14-H ) :   0.9973 
B( 15-C , 16-C ) :   0.9546 B( 15-C , 19-C ) :   0.9750 B( 15-C , 20-H ) :   0.9975 
B( 15-C , 21-H ) :   0.9928 B( 16-C , 17-C ) :   0.9686 B( 16-C , 22-H ) :   1.0028 
B( 16-C , 23-H ) :   0.9909 B( 17-C , 18-C ) :   0.9705 B( 17-C , 24-H ) :   0.9851 
B( 17-C , 25-H ) :   0.9907 B( 18-C , 19-C ) :   0.9659 B( 18-C , 26-H ) :   0.9878 
B( 18-C , 27-H ) :   0.9942 B( 19-C , 28-H ) :   0.9862 B( 19-C , 29-H ) :   0.9918 
B( 30-C , 31-C ) :   0.9712 B( 30-C , 34-C ) :   0.9712 B( 30-C , 35-H ) :   0.9911 
B( 30-C , 36-H ) :   0.9853 B( 31-C , 32-C ) :   0.9757 B( 31-C , 37-H ) :   0.9923 
B( 31-C , 38-H ) :   0.9939 B( 32-C , 33-C ) :   0.9841 B( 32-C , 39-H ) :   0.9879 
B( 32-C , 40-H ) :   0.9896 B( 33-C , 34-C ) :   0.9819 B( 33-C , 41-H ) :   0.9960 
B( 33-C , 42-H ) :   0.9880 B( 34-C , 43-H ) :   0.9939 B( 34-C , 44-H ) :   0.9903 
B( 45-C , 46-C ) :   0.9697 B( 45-C , 49-C ) :   0.9761 B( 45-C , 50-H ) :   0.9980 
B( 45-C , 51-H ) :   0.9920 B( 46-C , 47-C ) :   0.9613 B( 46-C , 52-H ) :   0.9835 
B( 46-C , 53-H ) :   1.0011 B( 47-C , 48-C ) :   0.9770 B( 47-C , 54-H ) :   1.0003 
B( 47-C , 55-H ) :   1.0033 B( 48-C , 49-C ) :   0.9705 B( 48-C , 56-H ) :   0.9990 
B( 48-C , 57-H ) :   0.9893 B( 49-C , 58-H ) :   0.9984 B( 49-C , 59-H ) :   0.9927 
B( 60-C , 61-C ) :   0.9741 B( 60-C , 64-C ) :   0.9840 B( 60-C , 65-H ) :   0.9806 
B( 60-C , 66-H ) :   0.9885 B( 61-C , 62-C ) :   0.9627 B( 61-C , 67-H ) :   0.9916 
B( 61-C , 68-H ) :   0.9903 B( 62-C , 63-C ) :   0.9769 B( 62-C , 69-H ) :   0.9882 
B( 62-C , 70-H ) :   0.9911 B( 63-C , 64-C ) :   0.9586 B( 63-C , 71-H ) :   0.9853 
B( 63-C , 72-H ) :   0.9907 B( 64-C , 73-H ) :   0.9937 B( 64-C , 74-H ) :   0.9895 
B( 75-C , 76-C ) :   0.9775 B( 75-C , 79-C ) :   0.9585 B( 75-C , 80-H ) :   0.9942 
B( 75-C , 81-H ) :   0.9975 B( 76-C , 77-C ) :   0.9624 B( 76-C , 82-H ) :   0.9911 
B( 76-C , 83-H ) :   0.9871 B( 77-C , 78-C ) :   0.9640 B( 77-C , 84-H ) :   0.9906 
B( 77-C , 85-H ) :   0.9936 B( 78-C , 79-C ) :   0.9840 B( 78-C , 86-H ) :   0.9863 
B( 78-C , 87-H ) :   0.9936 B( 79-C , 88-H ) :   0.9893 B( 79-C , 89-H ) :   0.9889 


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

Total SCF time: 0 days 0 hours 3 min 59 sec 

Total time                  ....     239.667 sec
Sum of individual times     ....     235.667 sec  ( 98.3%)

Fock matrix formation       ....     221.939 sec  ( 92.6%)
  Split-RI-J                ....      20.558 sec  (  9.3% of F)
  Chain of spheres X        ....     200.477 sec  ( 90.3% of F)
Diagonalization             ....       2.085 sec  (  0.9%)
Density matrix formation    ....       0.300 sec  (  0.1%)
Population analysis         ....       0.526 sec  (  0.2%)
Initial guess               ....       2.006 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.714 sec  (  0.7%)
SOSCF solution              ....       1.909 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 297.7 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.122 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.871 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 (    1.726 sec)
  Aux angular momentum 1               ... done (    2.649 sec)
  Aux angular momentum 2               ... done (    2.892 sec)
  Aux angular momentum 3               ... done (    1.878 sec)
  Aux angular momentum 4               ... done (    0.789 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.345 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     0.786 sec

IA-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.848 sec

  Phase 2 completed in     8.354 sec
RI-Integral transformation completed in    18.708 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 =  1263.565 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.071506339 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                  ...    24070
Total number of batches                      ...      418
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4103.6 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6534e-01 (   9.2 sec)
     CP-SCF ITERATION   1:   3.5185e-02 (   9.3 sec)
     CP-SCF ITERATION   2:   7.9479e-03 (   9.4 sec)
     CP-SCF ITERATION   3:   1.6610e-03 (   9.5 sec)
     CP-SCF ITERATION   4:   5.2076e-04 (   9.5 sec)
     CP-SCF ITERATION   5:   1.0300e-04 (   9.4 sec)
     CP-SCF ITERATION   6:   3.7649e-05 (   9.6 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                  ...   402684
Total number of batches                      ...     6338
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4474
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 :   -0.108757
   1 C :   -0.218566
   2 C :   -0.150900
   3 C :   -0.181012
   4 C :   -0.172603
   5 H :    0.079370
   6 H :    0.073783
   7 H :    0.056818
   8 H :    0.095989
   9 H :    0.087633
  10 H :    0.087431
  11 H :    0.087563
  12 H :    0.085662
  13 H :    0.089385
  14 H :    0.087044
  15 C :   -0.183319
  16 C :   -0.120041
  17 C :   -0.165725
  18 C :   -0.178448
  19 C :   -0.185343
  20 H :    0.086671
  21 H :    0.093748
  22 H :    0.026776
  23 H :    0.098855
  24 H :    0.091446
  25 H :    0.080092
  26 H :    0.079127
  27 H :    0.085306
  28 H :    0.090798
  29 H :    0.094446
  30 C :   -0.173172
  31 C :   -0.214484
  32 C :   -0.145971
  33 C :   -0.160036
  34 C :   -0.157099
  35 H :    0.059055
  36 H :    0.103907
  37 H :    0.102087
  38 H :    0.077361
  39 H :    0.083997
  40 H :    0.088075
  41 H :    0.075532
  42 H :    0.084664
  43 H :    0.090437
  44 H :    0.086631
  45 C :   -0.175737
  46 C :   -0.144522
  47 C :   -0.166525
  48 C :   -0.174327
  49 C :   -0.185204
  50 H :    0.075888
  51 H :    0.070063
  52 H :    0.116650
  53 H :    0.082123
  54 H :    0.072163
  55 H :    0.058953
  56 H :    0.075991
  57 H :    0.102127
  58 H :    0.095926
  59 H :    0.100845
  60 C :   -0.165219
  61 C :   -0.169105
  62 C :   -0.157715
  63 C :   -0.181655
  64 C :   -0.177098
  65 H :    0.094880
  66 H :    0.080403
  67 H :    0.073554
  68 H :    0.088923
  69 H :    0.090752
  70 H :    0.079865
  71 H :    0.084577
  72 H :    0.090501
  73 H :    0.080426
  74 H :    0.087162
  75 C :   -0.188359
  76 C :   -0.124760
  77 C :   -0.196690
  78 C :   -0.168625
  79 C :   -0.164300
  80 H :    0.083555
  81 H :    0.082593
  82 H :    0.071445
  83 H :    0.086817
  84 H :    0.084504
  85 H :    0.084467
  86 H :    0.092282
  87 H :    0.086073
  88 H :    0.084766
  89 H :    0.087360
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.257121
   1 C :   -0.253506
   2 C :   -0.224142
   3 C :   -0.245582
   4 C :   -0.227279
   5 H :    0.127510
   6 H :    0.123872
   7 H :    0.122546
   8 H :    0.122383
   9 H :    0.113451
  10 H :    0.118535
  11 H :    0.122617
  12 H :    0.118247
  13 H :    0.125301
  14 H :    0.117618
  15 C :   -0.237213
  16 C :   -0.246778
  17 C :   -0.240323
  18 C :   -0.252368
  19 C :   -0.242086
  20 H :    0.119372
  21 H :    0.117958
  22 H :    0.126116
  23 H :    0.106702
  24 H :    0.123402
  25 H :    0.131019
  26 H :    0.120853
  27 H :    0.128441
  28 H :    0.126334
  29 H :    0.118331
  30 C :   -0.238168
  31 C :   -0.247859
  32 C :   -0.265004
  33 C :   -0.254371
  34 C :   -0.254305
  35 H :    0.132638
  36 H :    0.113834
  37 H :    0.115120
  38 H :    0.134818
  39 H :    0.126392
  40 H :    0.130381
  41 H :    0.130828
  42 H :    0.125981
  43 H :    0.120518
  44 H :    0.131547
  45 C :   -0.263418
  46 C :   -0.259265
  47 C :   -0.243581
  48 C :   -0.247347
  49 C :   -0.222919
  50 H :    0.127531
  51 H :    0.121511
  52 H :    0.122166
  53 H :    0.142635
  54 H :    0.115081
  55 H :    0.119430
  56 H :    0.124666
  57 H :    0.118173
  58 H :    0.132800
  59 H :    0.117484
  60 C :   -0.261022
  61 C :   -0.267023
  62 C :   -0.248596
  63 C :   -0.256698
  64 C :   -0.240282
  65 H :    0.133834
  66 H :    0.144624
  67 H :    0.123436
  68 H :    0.123738
  69 H :    0.118782
  70 H :    0.134524
  71 H :    0.122773
  72 H :    0.127858
  73 H :    0.116912
  74 H :    0.121265
  75 C :   -0.248954
  76 C :   -0.255558
  77 C :   -0.259356
  78 C :   -0.223476
  79 C :   -0.218733
  80 H :    0.115405
  81 H :    0.114491
  82 H :    0.136488
  83 H :    0.118548
  84 H :    0.128715
  85 H :    0.122247
  86 H :    0.122796
  87 H :    0.109923
  88 H :    0.117067
  89 H :    0.114767

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.755099  s :     2.755099
      pz      :     0.987528  p :     3.005122
      px      :     1.004764
      py      :     1.012830
      dz2     :     0.085863  d :     0.446939
      dxz     :     0.087417
      dyz     :     0.097376
      dx2y2   :     0.065690
      dxy     :     0.110593
      f0      :     0.006678  f :     0.049961
      f+1     :     0.006070
      f-1     :     0.008904
      f+2     :     0.007578
      f-2     :     0.006146
      f+3     :     0.005102
      f-3     :     0.009483
  1 C s       :     2.775266  s :     2.775266
      pz      :     0.975171  p :     2.995779
      px      :     1.006855
      py      :     1.013753
      dz2     :     0.087045  d :     0.434426
      dxz     :     0.063298
      dyz     :     0.111049
      dx2y2   :     0.100394
      dxy     :     0.072640
      f0      :     0.006792  f :     0.048035
      f+1     :     0.005679
      f-1     :     0.008233
      f+2     :     0.004824
      f-2     :     0.008582
      f+3     :     0.007950
      f-3     :     0.005975
  2 C s       :     2.772366  s :     2.772366
      pz      :     0.988581  p :     3.007940
      px      :     1.018757
      py      :     1.000601
      dz2     :     0.086998  d :     0.400215
      dxz     :     0.080392
      dyz     :     0.087630
      dx2y2   :     0.069785
      dxy     :     0.075411
      f0      :     0.008139  f :     0.043621
      f+1     :     0.004446
      f-1     :     0.007217
      f+2     :     0.008062
      f-2     :     0.006056
      f+3     :     0.005907
      f-3     :     0.003794
  3 C s       :     2.774034  s :     2.774034
      pz      :     0.992232  p :     3.002056
      px      :     1.012581
      py      :     0.997243
      dz2     :     0.088030  d :     0.423626
      dxz     :     0.078218
      dyz     :     0.090111
      dx2y2   :     0.076840
      dxy     :     0.090427
      f0      :     0.005059  f :     0.045866
      f+1     :     0.006324
      f-1     :     0.008421
      f+2     :     0.007653
      f-2     :     0.005469
      f+3     :     0.004455
      f-3     :     0.008485
  4 C s       :     2.780520  s :     2.780520
      pz      :     0.990627  p :     2.995273
      px      :     0.999807
      py      :     1.004839
      dz2     :     0.084726  d :     0.406349
      dxz     :     0.063793
      dyz     :     0.107662
      dx2y2   :     0.093387
      dxy     :     0.056781
      f0      :     0.007045  f :     0.045136
      f+1     :     0.005603
      f-1     :     0.008197
      f+2     :     0.005329
      f-2     :     0.008099
      f+3     :     0.006760
      f-3     :     0.004105
  5 H s       :     0.805055  s :     0.805055
      pz      :     0.015894  p :     0.067436
      px      :     0.028305
      py      :     0.023237
  6 H s       :     0.809697  s :     0.809697
      pz      :     0.026946  p :     0.066431
      px      :     0.022314
      py      :     0.017171
  7 H s       :     0.822048  s :     0.822048
      pz      :     0.025785  p :     0.055405
      px      :     0.015427
      py      :     0.014194
  8 H s       :     0.813657  s :     0.813657
      pz      :     0.014790  p :     0.063960
      px      :     0.036001
      py      :     0.013168
  9 H s       :     0.814163  s :     0.814163
      pz      :     0.017718  p :     0.072386
      px      :     0.022013
      py      :     0.032654
 10 H s       :     0.813453  s :     0.813453
      pz      :     0.017807  p :     0.068011
      px      :     0.033641
      py      :     0.016563
 11 H s       :     0.815606  s :     0.815606
      pz      :     0.015088  p :     0.061777
      px      :     0.028803
      py      :     0.017886
 12 H s       :     0.814363  s :     0.814363
      pz      :     0.031780  p :     0.067390
      px      :     0.020296
      py      :     0.015313
 13 H s       :     0.816402  s :     0.816402
      pz      :     0.012154  p :     0.058297
      px      :     0.033959
      py      :     0.012184
 14 H s       :     0.813093  s :     0.813093
      pz      :     0.026168  p :     0.069289
      px      :     0.017607
      py      :     0.025514
 15 C s       :     2.763825  s :     2.763825
      pz      :     1.011385  p :     3.005296
      px      :     0.992885
      py      :     1.001026
      dz2     :     0.103088  d :     0.422610
      dxz     :     0.065262
      dyz     :     0.057562
      dx2y2   :     0.089034
      dxy     :     0.107664
      f0      :     0.005158  f :     0.045483
      f+1     :     0.005337
      f-1     :     0.006770
      f+2     :     0.007691
      f-2     :     0.005659
      f+3     :     0.008779
      f-3     :     0.006089
 16 C s       :     2.758887  s :     2.758887
      pz      :     1.015294  p :     3.013611
      px      :     0.999974
      py      :     0.998343
      dz2     :     0.049541  d :     0.427127
      dxz     :     0.097104
      dyz     :     0.100992
      dx2y2   :     0.109034
      dxy     :     0.070456
      f0      :     0.005219  f :     0.047153
      f+1     :     0.006199
      f-1     :     0.006276
      f+2     :     0.008083
      f-2     :     0.005325
      f+3     :     0.006979
      f-3     :     0.009071
 17 C s       :     2.792008  s :     2.792008
      pz      :     0.999930  p :     2.989104
      px      :     0.989045
      py      :     1.000129
      dz2     :     0.061409  d :     0.414794
      dxz     :     0.097288
      dyz     :     0.084668
      dx2y2   :     0.074905
      dxy     :     0.096524
      f0      :     0.004105  f :     0.044416
      f+1     :     0.005730
      f-1     :     0.007703
      f+2     :     0.004933
      f-2     :     0.007101
      f+3     :     0.008199
      f-3     :     0.006646
 18 C s       :     2.789995  s :     2.789995
      pz      :     1.005373  p :     2.997664
      px      :     0.997765
      py      :     0.994525
      dz2     :     0.105751  d :     0.419780
      dxz     :     0.091750
      dyz     :     0.038539
      dx2y2   :     0.113839
      dxy     :     0.069900
      f0      :     0.004773  f :     0.044930
      f+1     :     0.007204
      f-1     :     0.005135
      f+2     :     0.006977
      f-2     :     0.007825
      f+3     :     0.005597
      f-3     :     0.007419
 19 C s       :     2.776038  s :     2.776038
      pz      :     1.011562  p :     3.006013
      px      :     0.993507
      py      :     1.000944
      dz2     :     0.064122  d :     0.413621
      dxz     :     0.088056
      dyz     :     0.097354
      dx2y2   :     0.085202
      dxy     :     0.078888
      f0      :     0.007605  f :     0.046414
      f+1     :     0.006038
      f-1     :     0.005007
      f+2     :     0.007406
      f-2     :     0.006884
      f+3     :     0.006607
      f-3     :     0.006867
 20 H s       :     0.809957  s :     0.809957
      pz      :     0.035893  p :     0.070671
      px      :     0.016897
      py      :     0.017881
 21 H s       :     0.813259  s :     0.813259
      pz      :     0.016197  p :     0.068784
      px      :     0.019469
      py      :     0.033118
 22 H s       :     0.809686  s :     0.809686
      pz      :     0.022672  p :     0.064198
      px      :     0.013622
      py      :     0.027904
 23 H s       :     0.816554  s :     0.816554
      pz      :     0.026249  p :     0.076744
      px      :     0.031017
      py      :     0.019478
 24 H s       :     0.815041  s :     0.815041
      pz      :     0.030179  p :     0.061556
      px      :     0.017916
      py      :     0.013461
 25 H s       :     0.812111  s :     0.812111
      pz      :     0.018377  p :     0.056870
      px      :     0.015953
      py      :     0.022540
 26 H s       :     0.817352  s :     0.817352
      pz      :     0.034103  p :     0.061795
      px      :     0.014084
      py      :     0.013609
 27 H s       :     0.813745  s :     0.813745
      pz      :     0.012210  p :     0.057815
      px      :     0.011949
      py      :     0.033656
 28 H s       :     0.814513  s :     0.814513
      pz      :     0.016149  p :     0.059153
      px      :     0.027469
      py      :     0.015535
 29 H s       :     0.813714  s :     0.813714
      pz      :     0.023565  p :     0.067955
      px      :     0.015549
      py      :     0.028841
 30 C s       :     2.774863  s :     2.774863
      pz      :     0.997659  p :     3.003009
      px      :     1.018477
      py      :     0.986873
      dz2     :     0.079325  d :     0.414553
      dxz     :     0.099998
      dyz     :     0.072650
      dx2y2   :     0.111248
      dxy     :     0.051333
      f0      :     0.007649  f :     0.045743
      f+1     :     0.006995
      f-1     :     0.005429
      f+2     :     0.006379
      f-2     :     0.006744
      f+3     :     0.004857
      f-3     :     0.007690
 31 C s       :     2.779192  s :     2.779192
      pz      :     0.970923  p :     2.992500
      px      :     1.015128
      py      :     1.006448
      dz2     :     0.088516  d :     0.430842
      dxz     :     0.071076
      dyz     :     0.103660
      dx2y2   :     0.079302
      dxy     :     0.088288
      f0      :     0.006636  f :     0.045326
      f+1     :     0.005567
      f-1     :     0.006633
      f+2     :     0.005267
      f-2     :     0.007152
      f+3     :     0.006112
      f-3     :     0.007958
 32 C s       :     2.770486  s :     2.770486
      pz      :     0.992623  p :     2.995058
      px      :     1.008858
      py      :     0.993577
      dz2     :     0.087559  d :     0.448413
      dxz     :     0.097025
      dyz     :     0.067811
      dx2y2   :     0.105810
      dxy     :     0.090208
      f0      :     0.005364  f :     0.051048
      f+1     :     0.008490
      f-1     :     0.005509
      f+2     :     0.006434
      f-2     :     0.008907
      f+3     :     0.009514
      f-3     :     0.006829
 33 C s       :     2.773873  s :     2.773873
      pz      :     0.995129  p :     2.977863
      px      :     0.989033
      py      :     0.993701
      dz2     :     0.071460  d :     0.453347
      dxz     :     0.109415
      dyz     :     0.107319
      dx2y2   :     0.061802
      dxy     :     0.103351
      f0      :     0.008494  f :     0.049288
      f+1     :     0.006407
      f-1     :     0.005899
      f+2     :     0.008745
      f-2     :     0.007317
      f+3     :     0.006157
      f-3     :     0.006269
 34 C s       :     2.761466  s :     2.761466
      pz      :     1.000403  p :     3.002519
      px      :     1.004567
      py      :     0.997549
      dz2     :     0.098920  d :     0.440533
      dxz     :     0.088403
      dyz     :     0.072919
      dx2y2   :     0.075903
      dxy     :     0.104387
      f0      :     0.004249  f :     0.049787
      f+1     :     0.009224
      f-1     :     0.007071
      f+2     :     0.008771
      f-2     :     0.006759
      f+3     :     0.008976
      f-3     :     0.004737
 35 H s       :     0.811197  s :     0.811197
      pz      :     0.013732  p :     0.056166
      px      :     0.011063
      py      :     0.031370
 36 H s       :     0.814760  s :     0.814760
      pz      :     0.020834  p :     0.071406
      px      :     0.033668
      py      :     0.016905
 37 H s       :     0.814705  s :     0.814705
      pz      :     0.017151  p :     0.070176
      px      :     0.030890
      py      :     0.022135
 38 H s       :     0.810458  s :     0.810458
      pz      :     0.026319  p :     0.054724
      px      :     0.012463
      py      :     0.015943
 39 H s       :     0.815794  s :     0.815794
      pz      :     0.014735  p :     0.057814
      px      :     0.012417
      py      :     0.030661
 40 H s       :     0.810326  s :     0.810326
      pz      :     0.029817  p :     0.059294
      px      :     0.018000
      py      :     0.011477
 41 H s       :     0.814005  s :     0.814005
      pz      :     0.018724  p :     0.055167
      px      :     0.014824
      py      :     0.021618
 42 H s       :     0.812324  s :     0.812324
      pz      :     0.017641  p :     0.061696
      px      :     0.024866
      py      :     0.019188
 43 H s       :     0.811827  s :     0.811827
      pz      :     0.033204  p :     0.067655
      px      :     0.014898
      py      :     0.019553
 44 H s       :     0.808767  s :     0.808767
      pz      :     0.012607  p :     0.059687
      px      :     0.018309
      py      :     0.028770
 45 C s       :     2.753939  s :     2.753939
      pz      :     1.000751  p :     2.996343
      px      :     1.012553
      py      :     0.983039
      dz2     :     0.062007  d :     0.461219
      dxz     :     0.112638
      dyz     :     0.102685
      dx2y2   :     0.105168
      dxy     :     0.078721
      f0      :     0.006352  f :     0.051917
      f+1     :     0.008966
      f-1     :     0.005901
      f+2     :     0.007869
      f-2     :     0.006635
      f+3     :     0.007474
      f-3     :     0.008721
 46 C s       :     2.751937  s :     2.751937
      pz      :     1.002688  p :     3.002293
      px      :     1.013617
      py      :     0.985988
      dz2     :     0.108717  d :     0.452662
      dxz     :     0.078920
      dyz     :     0.062874
      dx2y2   :     0.098510
      dxy     :     0.103640
      f0      :     0.005891  f :     0.052373
      f+1     :     0.007576
      f-1     :     0.002914
      f+2     :     0.008739
      f-2     :     0.011325
      f+3     :     0.008586
      f-3     :     0.007342
 47 C s       :     2.751862  s :     2.751862
      pz      :     1.011922  p :     3.001405
      px      :     0.984980
      py      :     1.004503
      dz2     :     0.086531  d :     0.441590
      dxz     :     0.077450
      dyz     :     0.102435
      dx2y2   :     0.093125
      dxy     :     0.082050
      f0      :     0.007108  f :     0.048724
      f+1     :     0.006656
      f-1     :     0.007581
      f+2     :     0.006501
      f-2     :     0.006548
      f+3     :     0.005803
      f-3     :     0.008528
 48 C s       :     2.759472  s :     2.759472
      pz      :     1.016323  p :     3.011507
      px      :     0.995399
      py      :     0.999784
      dz2     :     0.086328  d :     0.428445
      dxz     :     0.115273
      dyz     :     0.046198
      dx2y2   :     0.114040
      dxy     :     0.066606
      f0      :     0.006331  f :     0.047923
      f+1     :     0.007303
      f-1     :     0.005933
      f+2     :     0.008070
      f-2     :     0.005581
      f+3     :     0.005740
      f-3     :     0.008965
 49 C s       :     2.781547  s :     2.781547
      pz      :     1.008242  p :     2.988130
      px      :     0.985639
      py      :     0.994249
      dz2     :     0.089133  d :     0.409398
      dxz     :     0.074955
      dyz     :     0.060238
      dx2y2   :     0.081388
      dxy     :     0.103685
      f0      :     0.005851  f :     0.043843
      f+1     :     0.004402
      f-1     :     0.005346
      f+2     :     0.006773
      f-2     :     0.006933
      f+3     :     0.008201
      f-3     :     0.006337
 50 H s       :     0.811441  s :     0.811441
      pz      :     0.020446  p :     0.061028
      px      :     0.013339
      py      :     0.027242
 51 H s       :     0.810159  s :     0.810159
      pz      :     0.024795  p :     0.068330
      px      :     0.028350
      py      :     0.015186
 52 H s       :     0.811227  s :     0.811227
      pz      :     0.037166  p :     0.066608
      px      :     0.013597
      py      :     0.015845
 53 H s       :     0.795342  s :     0.795342
      pz      :     0.017754  p :     0.062023
      px      :     0.016883
      py      :     0.027386
 54 H s       :     0.812415  s :     0.812415
      pz      :     0.029290  p :     0.072504
      px      :     0.019141
      py      :     0.024073
 55 H s       :     0.815078  s :     0.815078
      pz      :     0.017433  p :     0.065491
      px      :     0.031383
      py      :     0.016675
 56 H s       :     0.810342  s :     0.810342
      pz      :     0.016194  p :     0.064993
      px      :     0.013950
      py      :     0.034849
 57 H s       :     0.811973  s :     0.811973
      pz      :     0.027544  p :     0.069854
      px      :     0.025610
      py      :     0.016700
 58 H s       :     0.811935  s :     0.811935
      pz      :     0.014686  p :     0.055265
      px      :     0.020651
      py      :     0.019928
 59 H s       :     0.814730  s :     0.814730
      pz      :     0.036933  p :     0.067786
      px      :     0.016043
      py      :     0.014810
 60 C s       :     2.786169  s :     2.786169
      pz      :     0.999197  p :     2.988751
      px      :     0.986796
      py      :     1.002758
      dz2     :     0.072722  d :     0.436388
      dxz     :     0.097795
      dyz     :     0.090864
      dx2y2   :     0.074466
      dxy     :     0.100541
      f0      :     0.005818  f :     0.049714
      f+1     :     0.005954
      f-1     :     0.008518
      f+2     :     0.005981
      f-2     :     0.008190
      f+3     :     0.008999
      f-3     :     0.006253
 61 C s       :     2.775975  s :     2.775975
      pz      :     1.005131  p :     2.992519
      px      :     0.983818
      py      :     1.003570
      dz2     :     0.116108  d :     0.449137
      dxz     :     0.060784
      dyz     :     0.075924
      dx2y2   :     0.076319
      dxy     :     0.120003
      f0      :     0.005643  f :     0.049391
      f+1     :     0.004797
      f-1     :     0.008365
      f+2     :     0.007783
      f-2     :     0.006850
      f+3     :     0.010204
      f-3     :     0.005749
 62 C s       :     2.776016  s :     2.776016
      pz      :     1.005764  p :     2.993206
      px      :     0.994984
      py      :     0.992458
      dz2     :     0.069621  d :     0.431524
      dxz     :     0.078793
      dyz     :     0.086353
      dx2y2   :     0.109823
      dxy     :     0.086933
      f0      :     0.005144  f :     0.047850
      f+1     :     0.007224
      f-1     :     0.004440
      f+2     :     0.007695
      f-2     :     0.005487
      f+3     :     0.008133
      f-3     :     0.009727
 63 C s       :     2.770351  s :     2.770351
      pz      :     1.011348  p :     3.006913
      px      :     0.991213
      py      :     1.004352
      dz2     :     0.050204  d :     0.431400
      dxz     :     0.100211
      dyz     :     0.088499
      dx2y2   :     0.078370
      dxy     :     0.114116
      f0      :     0.004242  f :     0.048033
      f+1     :     0.005144
      f-1     :     0.008397
      f+2     :     0.004531
      f-2     :     0.007415
      f+3     :     0.007937
      f-3     :     0.010368
 64 C s       :     2.776674  s :     2.776674
      pz      :     1.012221  p :     3.001487
      px      :     0.992494
      py      :     0.996772
      dz2     :     0.090757  d :     0.416737
      dxz     :     0.065291
      dyz     :     0.056977
      dx2y2   :     0.112536
      dxy     :     0.091176
      f0      :     0.006963  f :     0.045384
      f+1     :     0.004256
      f-1     :     0.002572
      f+2     :     0.007654
      f-2     :     0.007230
      f+3     :     0.007922
      f-3     :     0.008787
 65 H s       :     0.810731  s :     0.810731
      pz      :     0.025460  p :     0.055435
      px      :     0.016059
      py      :     0.013917
 66 H s       :     0.802301  s :     0.802301
      pz      :     0.018100  p :     0.053076
      px      :     0.013800
      py      :     0.021176
 67 H s       :     0.816781  s :     0.816781
      pz      :     0.031722  p :     0.059782
      px      :     0.013274
      py      :     0.014787
 68 H s       :     0.814615  s :     0.814615
      pz      :     0.012596  p :     0.061647
      px      :     0.020756
      py      :     0.028295
 69 H s       :     0.812719  s :     0.812719
      pz      :     0.035324  p :     0.068499
      px      :     0.017940
      py      :     0.015234
 70 H s       :     0.811547  s :     0.811547
      pz      :     0.017217  p :     0.053929
      px      :     0.011743
      py      :     0.024969
 71 H s       :     0.815501  s :     0.815501
      pz      :     0.019482  p :     0.061726
      px      :     0.022923
      py      :     0.019321
 72 H s       :     0.809638  s :     0.809638
      pz      :     0.027047  p :     0.062503
      px      :     0.018473
      py      :     0.016983
 73 H s       :     0.817280  s :     0.817280
      pz      :     0.018324  p :     0.065808
      px      :     0.013960
      py      :     0.033524
 74 H s       :     0.814617  s :     0.814617
      pz      :     0.036338  p :     0.064118
      px      :     0.013685
      py      :     0.014094
 75 C s       :     2.755757  s :     2.755757
      pz      :     0.992238  p :     3.006726
      px      :     1.012475
      py      :     1.002012
      dz2     :     0.128383  d :     0.439017
      dxz     :     0.084780
      dyz     :     0.079014
      dx2y2   :     0.113761
      dxy     :     0.033079
      f0      :     0.008166  f :     0.047455
      f+1     :     0.008468
      f-1     :     0.008731
      f+2     :     0.005662
      f-2     :     0.008332
      f+3     :     0.003901
      f-3     :     0.004196
 76 C s       :     2.754478  s :     2.754478
      pz      :     0.997128  p :     3.005709
      px      :     1.001202
      py      :     1.007380
      dz2     :     0.066170  d :     0.442624
      dxz     :     0.102225
      dyz     :     0.102337
      dx2y2   :     0.076099
      dxy     :     0.095793
      f0      :     0.010183  f :     0.052747
      f+1     :     0.004970
      f-1     :     0.008547
      f+2     :     0.006878
      f-2     :     0.007068
      f+3     :     0.004575
      f-3     :     0.010525
 77 C s       :     2.774674  s :     2.774674
      pz      :     0.986068  p :     2.988388
      px      :     1.002122
      py      :     1.000198
      dz2     :     0.098066  d :     0.446403
      dxz     :     0.092652
      dyz     :     0.098234
      dx2y2   :     0.079908
      dxy     :     0.077544
      f0      :     0.008533  f :     0.049891
      f+1     :     0.006219
      f-1     :     0.009636
      f+2     :     0.007471
      f-2     :     0.006044
      f+3     :     0.006483
      f-3     :     0.005504
 78 C s       :     2.780738  s :     2.780738
      pz      :     0.994881  p :     3.006744
      px      :     1.024873
      py      :     0.986990
      dz2     :     0.099590  d :     0.392807
      dxz     :     0.067015
      dyz     :     0.091931
      dx2y2   :     0.076194
      dxy     :     0.058076
      f0      :     0.007241  f :     0.043188
      f+1     :     0.008284
      f-1     :     0.008284
      f+2     :     0.004003
      f-2     :     0.005535
      f+3     :     0.006592
      f-3     :     0.003249
 79 C s       :     2.778595  s :     2.778595
      pz      :     0.997781  p :     3.007146
      px      :     1.016062
      py      :     0.993303
      dz2     :     0.069529  d :     0.389882
      dxz     :     0.096064
      dyz     :     0.080449
      dx2y2   :     0.059197
      dxy     :     0.084643
      f0      :     0.007330  f :     0.043110
      f+1     :     0.005595
      f-1     :     0.007350
      f+2     :     0.007178
      f-2     :     0.005082
      f+3     :     0.004130
      f-3     :     0.006446
 80 H s       :     0.815525  s :     0.815525
      pz      :     0.015113  p :     0.069071
      px      :     0.016875
      py      :     0.037082
 81 H s       :     0.812491  s :     0.812491
      pz      :     0.016436  p :     0.073017
      px      :     0.037668
      py      :     0.018913
 82 H s       :     0.800394  s :     0.800394
      pz      :     0.018392  p :     0.063117
      px      :     0.026852
      py      :     0.017873
 83 H s       :     0.812013  s :     0.812013
      pz      :     0.019673  p :     0.069439
      px      :     0.026040
      py      :     0.023726
 84 H s       :     0.816911  s :     0.816911
      pz      :     0.012824  p :     0.054374
      px      :     0.017558
      py      :     0.023992
 85 H s       :     0.813798  s :     0.813798
      pz      :     0.017983  p :     0.063955
      px      :     0.031945
      py      :     0.014027
 86 H s       :     0.815930  s :     0.815930
      pz      :     0.015384  p :     0.061274
      px      :     0.018149
      py      :     0.027741
 87 H s       :     0.814241  s :     0.814241
      pz      :     0.018684  p :     0.075836
      px      :     0.039830
      py      :     0.017322
 88 H s       :     0.814960  s :     0.814960
      pz      :     0.026307  p :     0.067973
      px      :     0.025776
      py      :     0.015891
 89 H s       :     0.815860  s :     0.815860
      pz      :     0.017276  p :     0.069374
      px      :     0.025978
      py      :     0.026120


                      *****************************
                      * 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      6.1088     6.0000    -0.1088     3.9686     3.6577     0.3109
  1 C      6.2186     6.0000    -0.2186     4.0041     3.6755     0.3286
  2 C      6.1509     6.0000    -0.1509     3.9881     3.6683     0.3198
  3 C      6.1810     6.0000    -0.1810     4.0072     3.6857     0.3214
  4 C      6.1726     6.0000    -0.1726     4.0449     3.7234     0.3216
  5 H      0.9206     1.0000     0.0794     0.9909     0.9391     0.0518
  6 H      0.9262     1.0000     0.0738     0.9919     0.9399     0.0519
  7 H      0.9432     1.0000     0.0568     0.9887     0.9290     0.0597
  8 H      0.9040     1.0000     0.0960     0.9823     0.9305     0.0518
  9 H      0.9124     1.0000     0.0876     0.9892     0.9400     0.0493
 10 H      0.9126     1.0000     0.0874     0.9877     0.9372     0.0505
 11 H      0.9124     1.0000     0.0876     0.9835     0.9304     0.0531
 12 H      0.9143     1.0000     0.0857     0.9852     0.9339     0.0513
 13 H      0.9106     1.0000     0.0894     0.9831     0.9298     0.0533
 14 H      0.9130     1.0000     0.0870     0.9899     0.9402     0.0498
 15 C      6.1833     6.0000    -0.1833     3.9998     3.6797     0.3202
 16 C      6.1200     6.0000    -0.1200     3.9843     3.6679     0.3164
 17 C      6.1657     6.0000    -0.1657     4.0092     3.6802     0.3290
 18 C      6.1784     6.0000    -0.1784     3.9880     3.6565     0.3315
 19 C      6.1853     6.0000    -0.1853     4.0127     3.6918     0.3209
 20 H      0.9133     1.0000     0.0867     0.9839     0.9334     0.0506
 21 H      0.9063     1.0000     0.0937     0.9821     0.9319     0.0502
 22 H      0.9732     1.0000     0.0268     1.0116     0.9548     0.0567
 23 H      0.9011     1.0000     0.0989     0.9891     0.9423     0.0468
 24 H      0.9086     1.0000     0.0914     0.9880     0.9351     0.0529
 25 H      0.9199     1.0000     0.0801     0.9848     0.9294     0.0554
 26 H      0.9209     1.0000     0.0791     0.9923     0.9371     0.0552
 27 H      0.9147     1.0000     0.0853     0.9815     0.9267     0.0548
 28 H      0.9092     1.0000     0.0908     0.9841     0.9304     0.0537
 29 H      0.9056     1.0000     0.0944     0.9839     0.9347     0.0492
 30 C      6.1732     6.0000    -0.1732     4.0003     3.6777     0.3226
 31 C      6.2145     6.0000    -0.2145     4.0163     3.6850     0.3313
 32 C      6.1460     6.0000    -0.1460     4.0091     3.6908     0.3183
 33 C      6.1600     6.0000    -0.1600     4.0104     3.6895     0.3209
 34 C      6.1571     6.0000    -0.1571     4.0179     3.7012     0.3166
 35 H      0.9409     1.0000     0.0591     0.9913     0.9328     0.0585
 36 H      0.8961     1.0000     0.1039     0.9851     0.9367     0.0484
 37 H      0.8979     1.0000     0.1021     0.9842     0.9338     0.0504
 38 H      0.9226     1.0000     0.0774     0.9831     0.9254     0.0577
 39 H      0.9160     1.0000     0.0840     0.9836     0.9301     0.0535
 40 H      0.9119     1.0000     0.0881     0.9862     0.9332     0.0530
 41 H      0.9245     1.0000     0.0755     0.9867     0.9305     0.0562
 42 H      0.9153     1.0000     0.0847     0.9839     0.9313     0.0526
 43 H      0.9096     1.0000     0.0904     0.9876     0.9379     0.0498
 44 H      0.9134     1.0000     0.0866     0.9803     0.9272     0.0531
 45 C      6.1757     6.0000    -0.1757     4.0182     3.7008     0.3175
 46 C      6.1445     6.0000    -0.1445     3.9888     3.6670     0.3218
 47 C      6.1665     6.0000    -0.1665     4.0308     3.7100     0.3208
 48 C      6.1743     6.0000    -0.1743     4.0093     3.6869     0.3224
 49 C      6.1852     6.0000    -0.1852     4.0356     3.7077     0.3279
 50 H      0.9241     1.0000     0.0759     0.9773     0.9233     0.0539
 51 H      0.9299     1.0000     0.0701     0.9908     0.9386     0.0522
 52 H      0.8834     1.0000     0.1166     0.9752     0.9260     0.0493
 53 H      0.9179     1.0000     0.0821     0.9808     0.9261     0.0547
 54 H      0.9278     1.0000     0.0722     1.0036     0.9522     0.0514
 55 H      0.9410     1.0000     0.0590     0.9925     0.9379     0.0546
 56 H      0.9240     1.0000     0.0760     0.9840     0.9295     0.0545
 57 H      0.8979     1.0000     0.1021     0.9803     0.9296     0.0507
 58 H      0.9041     1.0000     0.0959     0.9795     0.9236     0.0559
 59 H      0.8992     1.0000     0.1008     0.9884     0.9382     0.0501
 60 C      6.1652     6.0000    -0.1652     4.0101     3.6842     0.3259
 61 C      6.1691     6.0000    -0.1691     3.9850     3.6624     0.3226
 62 C      6.1577     6.0000    -0.1577     3.9960     3.6727     0.3233
 63 C      6.1817     6.0000    -0.1817     3.9953     3.6748     0.3205
 64 C      6.1771     6.0000    -0.1771     4.0006     3.6769     0.3237
 65 H      0.9051     1.0000     0.0949     0.9831     0.9289     0.0542
 66 H      0.9196     1.0000     0.0804     0.9845     0.9266     0.0580
 67 H      0.9264     1.0000     0.0736     0.9846     0.9301     0.0545
 68 H      0.9111     1.0000     0.0889     0.9857     0.9334     0.0524
 69 H      0.9092     1.0000     0.0908     0.9899     0.9401     0.0498
 70 H      0.9201     1.0000     0.0799     0.9850     0.9290     0.0560
 71 H      0.9154     1.0000     0.0846     0.9832     0.9284     0.0549
 72 H      0.9095     1.0000     0.0905     0.9834     0.9313     0.0520
 73 H      0.9196     1.0000     0.0804     0.9929     0.9402     0.0526
 74 H      0.9128     1.0000     0.0872     0.9867     0.9345     0.0522
 75 C      6.1884     6.0000    -0.1884     3.9957     3.6782     0.3175
 76 C      6.1248     6.0000    -0.1248     3.9977     3.6860     0.3117
 77 C      6.1967     6.0000    -0.1967     3.9857     3.6589     0.3267
 78 C      6.1686     6.0000    -0.1686     4.0097     3.6877     0.3220
 79 C      6.1643     6.0000    -0.1643     4.0054     3.6862     0.3192
 80 H      0.9164     1.0000     0.0836     0.9864     0.9359     0.0505
 81 H      0.9174     1.0000     0.0826     0.9826     0.9322     0.0504
 82 H      0.9286     1.0000     0.0714     0.9895     0.9360     0.0535
 83 H      0.9132     1.0000     0.0868     0.9870     0.9388     0.0482
 84 H      0.9155     1.0000     0.0845     0.9807     0.9252     0.0555
 85 H      0.9155     1.0000     0.0845     0.9815     0.9295     0.0520
 86 H      0.9077     1.0000     0.0923     0.9836     0.9310     0.0526
 87 H      0.9139     1.0000     0.0861     0.9921     0.9441     0.0480
 88 H      0.9152     1.0000     0.0848     0.9923     0.9421     0.0502
 89 H      0.9126     1.0000     0.0874     0.9873     0.9376     0.0498

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8957 B(  0-C ,  4-C ) :   0.9129 B(  0-C ,  5-H ) :   0.9595 
B(  0-C ,  6-H ) :   0.9514 B(  1-C ,  2-C ) :   0.9025 B(  1-C ,  7-H ) :   0.9478 
B(  1-C ,  8-H ) :   0.9529 B(  2-C ,  3-C ) :   0.8995 B(  2-C ,  9-H ) :   0.9546 
B(  2-C , 10-H ) :   0.9546 B(  3-C ,  4-C ) :   0.9171 B(  3-C , 11-H ) :   0.9504 
B(  3-C , 12-H ) :   0.9604 B(  4-C , 13-H ) :   0.9442 B(  4-C , 14-H ) :   0.9578 
B( 15-C , 16-C ) :   0.8920 B( 15-C , 19-C ) :   0.9116 B( 15-C , 20-H ) :   0.9578 
B( 15-C , 21-H ) :   0.9529 B( 16-C , 17-C ) :   0.9058 B( 16-C , 22-H ) :   0.9591 
B( 16-C , 23-H ) :   0.9541 B( 17-C , 18-C ) :   0.9045 B( 17-C , 24-H ) :   0.9429 
B( 17-C , 25-H ) :   0.9465 B( 18-C , 19-C ) :   0.9035 B( 18-C , 26-H ) :   0.9447 
B( 18-C , 27-H ) :   0.9499 B( 19-C , 28-H ) :   0.9434 B( 19-C , 29-H ) :   0.9527 
B( 30-C , 31-C ) :   0.9057 B( 30-C , 34-C ) :   0.9110 B( 30-C , 35-H ) :   0.9446 
B( 30-C , 36-H ) :   0.9468 B( 31-C , 32-C ) :   0.9145 B( 31-C , 37-H ) :   0.9520 
B( 31-C , 38-H ) :   0.9471 B( 32-C , 33-C ) :   0.9228 B( 32-C , 39-H ) :   0.9455 
B( 32-C , 40-H ) :   0.9472 B( 33-C , 34-C ) :   0.9193 B( 33-C , 41-H ) :   0.9509 
B( 33-C , 42-H ) :   0.9461 B( 34-C , 43-H ) :   0.9545 B( 34-C , 44-H ) :   0.9474 
B( 45-C , 46-C ) :   0.9104 B( 45-C , 49-C ) :   0.9120 B( 45-C , 50-H ) :   0.9549 
B( 45-C , 51-H ) :   0.9513 B( 46-C , 47-C ) :   0.8986 B( 46-C , 52-H ) :   0.9437 
B( 46-C , 53-H ) :   0.9564 B( 47-C , 48-C ) :   0.9141 B( 47-C , 54-H ) :   0.9597 
B( 47-C , 55-H ) :   0.9603 B( 48-C , 49-C ) :   0.9079 B( 48-C , 56-H ) :   0.9553 
B( 48-C , 57-H ) :   0.9487 B( 49-C , 58-H ) :   0.9530 B( 49-C , 59-H ) :   0.9526 
B( 60-C , 61-C ) :   0.9141 B( 60-C , 64-C ) :   0.9202 B( 60-C , 65-H ) :   0.9374 
B( 60-C , 66-H ) :   0.9415 B( 61-C , 62-C ) :   0.8972 B( 61-C , 67-H ) :   0.9485 
B( 61-C , 68-H ) :   0.9487 B( 62-C , 63-C ) :   0.9172 B( 62-C , 69-H ) :   0.9488 
B( 62-C , 70-H ) :   0.9463 B( 63-C , 64-C ) :   0.8954 B( 63-C , 71-H ) :   0.9427 
B( 63-C , 72-H ) :   0.9489 B( 64-C , 73-H ) :   0.9522 B( 64-C , 74-H ) :   0.9480 
B( 75-C , 76-C ) :   0.9160 B( 75-C , 79-C ) :   0.8958 B( 75-C , 80-H ) :   0.9546 
B( 75-C , 81-H ) :   0.9579 B( 76-C , 77-C ) :   0.9018 B( 76-C , 82-H ) :   0.9486 
B( 76-C , 83-H ) :   0.9496 B( 77-C , 78-C ) :   0.9003 B( 77-C , 84-H ) :   0.9457 
B( 77-C , 85-H ) :   0.9522 B( 78-C , 79-C ) :   0.9179 B( 78-C , 86-H ) :   0.9445 
B( 78-C , 87-H ) :   0.9560 B( 79-C , 88-H ) :   0.9499 B( 79-C , 89-H ) :   0.9501 



                *******************************************
                * 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 :   -0.171017
   1 C :   -0.259605
   2 C :   -0.209585
   3 C :   -0.233954
   4 C :   -0.218934
   5 H :    0.105552
   6 H :    0.102111
   7 H :    0.083999
   8 H :    0.120013
   9 H :    0.117304
  10 H :    0.112455
  11 H :    0.114104
  12 H :    0.112385
  13 H :    0.112344
  14 H :    0.111939
  15 C :   -0.234352
  16 C :   -0.185429
  17 C :   -0.203793
  18 C :   -0.231989
  19 C :   -0.228165
  20 H :    0.112466
  21 H :    0.119454
  22 H :    0.066190
  23 H :    0.121216
  24 H :    0.113067
  25 H :    0.101618
  26 H :    0.106423
  27 H :    0.109001
  28 H :    0.113354
  29 H :    0.117457
  30 C :   -0.220778
  31 C :   -0.261551
  32 C :   -0.197001
  33 C :   -0.205974
  34 C :   -0.210078
  35 H :    0.085191
  36 H :    0.126464
  37 H :    0.126961
  38 H :    0.103083
  39 H :    0.106559
  40 H :    0.113201
  41 H :    0.101310
  42 H :    0.107043
  43 H :    0.114342
  44 H :    0.111522
  45 C :   -0.235784
  46 C :   -0.196349
  47 C :   -0.221695
  48 C :   -0.230458
  49 C :   -0.222062
  50 H :    0.101540
  51 H :    0.098798
  52 H :    0.137279
  53 H :    0.106799
  54 H :    0.104840
  55 H :    0.086422
  56 H :    0.105256
  57 H :    0.126016
  58 H :    0.118038
  59 H :    0.121853
  60 C :   -0.201453
  61 C :   -0.221284
  62 C :   -0.205055
  63 C :   -0.226472
  64 C :   -0.231351
  65 H :    0.113065
  66 H :    0.103825
  67 H :    0.099532
  68 H :    0.112499
  69 H :    0.114419
  70 H :    0.103261
  71 H :    0.107517
  72 H :    0.113130
  73 H :    0.106966
  74 H :    0.112434
  75 C :   -0.240454
  76 C :   -0.176593
  77 C :   -0.244249
  78 C :   -0.217499
  79 C :   -0.214044
  80 H :    0.110494
  81 H :    0.110642
  82 H :    0.098493
  83 H :    0.108966
  84 H :    0.112556
  85 H :    0.108235
  86 H :    0.114677
  87 H :    0.109838
  88 H :    0.109815
  89 H :    0.111675
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.276510
   1 C :   -0.273719
   2 C :   -0.243538
   3 C :   -0.264887
   4 C :   -0.246427
   5 H :    0.137207
   6 H :    0.133353
   7 H :    0.133568
   8 H :    0.132074
   9 H :    0.122080
  10 H :    0.127763
  11 H :    0.133708
  12 H :    0.128014
  13 H :    0.136205
  14 H :    0.126393
  15 C :   -0.256693
  16 C :   -0.265768
  17 C :   -0.259889
  18 C :   -0.272954
  19 C :   -0.262232
  20 H :    0.128999
  21 H :    0.127410
  22 H :    0.136629
  23 H :    0.114789
  24 H :    0.133071
  25 H :    0.142266
  26 H :    0.130175
  27 H :    0.139879
  28 H :    0.137002
  29 H :    0.126850
  30 C :   -0.258656
  31 C :   -0.268226
  32 C :   -0.285090
  33 C :   -0.275006
  34 C :   -0.274528
  35 H :    0.143421
  36 H :    0.121864
  37 H :    0.124132
  38 H :    0.146665
  39 H :    0.136807
  40 H :    0.141113
  41 H :    0.143210
  42 H :    0.135521
  43 H :    0.129374
  44 H :    0.142119
  45 C :   -0.283108
  46 C :   -0.278905
  47 C :   -0.263095
  48 C :   -0.266312
  49 C :   -0.242733
  50 H :    0.137767
  51 H :    0.130938
  52 H :    0.131273
  53 H :    0.153713
  54 H :    0.124069
  55 H :    0.129354
  56 H :    0.135344
  57 H :    0.126572
  58 H :    0.144543
  59 H :    0.126727
  60 C :   -0.281411
  61 C :   -0.287620
  62 C :   -0.268889
  63 C :   -0.277280
  64 C :   -0.260949
  65 H :    0.144253
  66 H :    0.157023
  67 H :    0.133497
  68 H :    0.133750
  69 H :    0.127623
  70 H :    0.146331
  71 H :    0.132129
  72 H :    0.137934
  73 H :    0.125505
  74 H :    0.131375
  75 C :   -0.268203
  76 C :   -0.274609
  77 C :   -0.279771
  78 C :   -0.242581
  79 C :   -0.237275
  80 H :    0.125537
  81 H :    0.123231
  82 H :    0.146426
  83 H :    0.126745
  84 H :    0.140269
  85 H :    0.132551
  86 H :    0.132651
  87 H :    0.117968
  88 H :    0.126404
  89 H :    0.123700

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.760732  s :     2.760732
      pz      :     0.994557  p :     3.029095
      px      :     1.014995
      py      :     1.019543
      dz2     :     0.084448  d :     0.437050
      dxz     :     0.082962
      dyz     :     0.097154
      dx2y2   :     0.065266
      dxy     :     0.107220
      f0      :     0.006757  f :     0.049633
      f+1     :     0.005864
      f-1     :     0.008863
      f+2     :     0.007528
      f-2     :     0.006117
      f+3     :     0.005061
      f-3     :     0.009444
  1 C s       :     2.781305  s :     2.781305
      pz      :     0.983064  p :     3.020073
      px      :     1.020387
      py      :     1.016622
      dz2     :     0.084728  d :     0.424528
      dxz     :     0.061508
      dyz     :     0.108828
      dx2y2   :     0.097136
      dxy     :     0.072328
      f0      :     0.006875  f :     0.047813
      f+1     :     0.005570
      f-1     :     0.008160
      f+2     :     0.004836
      f-2     :     0.008551
      f+3     :     0.007752
      f-3     :     0.006068
  2 C s       :     2.778434  s :     2.778434
      pz      :     0.993268  p :     3.031545
      px      :     1.029760
      py      :     1.008517
      dz2     :     0.086215  d :     0.390218
      dxz     :     0.078154
      dyz     :     0.084881
      dx2y2   :     0.068427
      dxy     :     0.072541
      f0      :     0.008122  f :     0.043340
      f+1     :     0.004474
      f-1     :     0.007142
      f+2     :     0.008059
      f-2     :     0.005989
      f+3     :     0.005766
      f-3     :     0.003789
  3 C s       :     2.779520  s :     2.779520
      pz      :     1.000669  p :     3.026179
      px      :     1.025412
      py      :     1.000098
      dz2     :     0.086500  d :     0.413610
      dxz     :     0.074620
      dyz     :     0.088549
      dx2y2   :     0.075964
      dxy     :     0.087977
      f0      :     0.005003  f :     0.045578
      f+1     :     0.006161
      f-1     :     0.008486
      f+2     :     0.007651
      f-2     :     0.005389
      f+3     :     0.004540
      f-3     :     0.008348
  4 C s       :     2.786466  s :     2.786466
      pz      :     0.994557  p :     3.018737
      px      :     1.012477
      py      :     1.011703
      dz2     :     0.083793  d :     0.396303
      dxz     :     0.061627
      dyz     :     0.104871
      dx2y2   :     0.089193
      dxy     :     0.056819
      f0      :     0.007028  f :     0.044921
      f+1     :     0.005503
      f-1     :     0.008261
      f+2     :     0.005244
      f-2     :     0.008087
      f+3     :     0.006690
      f-3     :     0.004109
  5 H s       :     0.793894  s :     0.793894
      pz      :     0.016556  p :     0.068899
      px      :     0.028577
      py      :     0.023766
  6 H s       :     0.798825  s :     0.798825
      pz      :     0.027281  p :     0.067822
      px      :     0.022690
      py      :     0.017851
  7 H s       :     0.809838  s :     0.809838
      pz      :     0.025950  p :     0.056593
      px      :     0.015908
      py      :     0.014736
  8 H s       :     0.802807  s :     0.802807
      pz      :     0.015352  p :     0.065119
      px      :     0.035933
      py      :     0.013834
  9 H s       :     0.804175  s :     0.804175
      pz      :     0.018349  p :     0.073745
      px      :     0.022504
      py      :     0.032892
 10 H s       :     0.802897  s :     0.802897
      pz      :     0.018400  p :     0.069340
      px      :     0.033709
      py      :     0.017231
 11 H s       :     0.803233  s :     0.803233
      pz      :     0.015598  p :     0.063059
      px      :     0.029047
      py      :     0.018413
 12 H s       :     0.803286  s :     0.803286
      pz      :     0.031919  p :     0.068700
      px      :     0.020838
      py      :     0.015942
 13 H s       :     0.804384  s :     0.804384
      pz      :     0.012684  p :     0.059411
      px      :     0.033953
      py      :     0.012773
 14 H s       :     0.803119  s :     0.803119
      pz      :     0.026388  p :     0.070488
      px      :     0.018184
      py      :     0.025916
 15 C s       :     2.769460  s :     2.769460
      pz      :     1.022702  p :     3.028697
      px      :     0.997579
      py      :     1.008416
      dz2     :     0.099470  d :     0.413383
      dxz     :     0.065135
      dyz     :     0.056219
      dx2y2   :     0.087796
      dxy     :     0.104763
      f0      :     0.004981  f :     0.045153
      f+1     :     0.005414
      f-1     :     0.006666
      f+2     :     0.007736
      f-2     :     0.005616
      f+3     :     0.008572
      f-3     :     0.006167
 16 C s       :     2.764582  s :     2.764582
      pz      :     1.025793  p :     3.037578
      px      :     1.003700
      py      :     1.008085
      dz2     :     0.050818  d :     0.416718
      dxz     :     0.093963
      dyz     :     0.095881
      dx2y2   :     0.105302
      dxy     :     0.070754
      f0      :     0.005207  f :     0.046890
      f+1     :     0.006154
      f-1     :     0.006312
      f+2     :     0.007808
      f-2     :     0.005292
      f+3     :     0.006978
      f-3     :     0.009140
 17 C s       :     2.798423  s :     2.798423
      pz      :     1.009308  p :     3.012729
      px      :     0.997709
      py      :     1.005713
      dz2     :     0.060928  d :     0.404583
      dxz     :     0.094299
      dyz     :     0.080891
      dx2y2   :     0.073883
      dxy     :     0.094582
      f0      :     0.004100  f :     0.044153
      f+1     :     0.005609
      f-1     :     0.007720
      f+2     :     0.004856
      f-2     :     0.006980
      f+3     :     0.008290
      f-3     :     0.006598
 18 C s       :     2.796478  s :     2.796478
      pz      :     1.015035  p :     3.022398
      px      :     0.999532
      py      :     1.007831
      dz2     :     0.102455  d :     0.409464
      dxz     :     0.089798
      dyz     :     0.037969
      dx2y2   :     0.109621
      dxy     :     0.069621
      f0      :     0.004724  f :     0.044615
      f+1     :     0.007173
      f-1     :     0.005024
      f+2     :     0.006933
      f-2     :     0.007870
      f+3     :     0.005663
      f-3     :     0.007229
 19 C s       :     2.781934  s :     2.781934
      pz      :     1.020133  p :     3.031049
      px      :     1.001775
      py      :     1.009141
      dz2     :     0.065059  d :     0.403066
      dxz     :     0.084406
      dyz     :     0.093458
      dx2y2   :     0.083446
      dxy     :     0.076697
      f0      :     0.007527  f :     0.046183
      f+1     :     0.006055
      f-1     :     0.005046
      f+2     :     0.007312
      f-2     :     0.006796
      f+3     :     0.006574
      f-3     :     0.006873
 20 H s       :     0.798884  s :     0.798884
      pz      :     0.036093  p :     0.072117
      px      :     0.017520
      py      :     0.018504
 21 H s       :     0.802417  s :     0.802417
      pz      :     0.016864  p :     0.070173
      px      :     0.020056
      py      :     0.033254
 22 H s       :     0.797755  s :     0.797755
      pz      :     0.023139  p :     0.065617
      px      :     0.014252
      py      :     0.028226
 23 H s       :     0.806995  s :     0.806995
      pz      :     0.026817  p :     0.078216
      px      :     0.031230
      py      :     0.020169
 24 H s       :     0.804320  s :     0.804320
      pz      :     0.030115  p :     0.062608
      px      :     0.018502
      py      :     0.013992
 25 H s       :     0.799749  s :     0.799749
      pz      :     0.018691  p :     0.057986
      px      :     0.016523
      py      :     0.022772
 26 H s       :     0.806940  s :     0.806940
      pz      :     0.034046  p :     0.062886
      px      :     0.014632
      py      :     0.014208
 27 H s       :     0.801078  s :     0.801078
      pz      :     0.012757  p :     0.059043
      px      :     0.012548
      py      :     0.033738
 28 H s       :     0.802686  s :     0.802686
      pz      :     0.016639  p :     0.060312
      px      :     0.027707
      py      :     0.015966
 29 H s       :     0.803998  s :     0.803998
      pz      :     0.023986  p :     0.069152
      px      :     0.016221
      py      :     0.028945
 30 C s       :     2.780999  s :     2.780999
      pz      :     1.004929  p :     3.027989
      px      :     1.023280
      py      :     0.999780
      dz2     :     0.079016  d :     0.404165
      dxz     :     0.097121
      dyz     :     0.069462
      dx2y2   :     0.106579
      dxy     :     0.051986
      f0      :     0.007608  f :     0.045503
      f+1     :     0.007101
      f-1     :     0.005327
      f+2     :     0.006173
      f-2     :     0.006822
      f+3     :     0.004889
      f-3     :     0.007583
 31 C s       :     2.785405  s :     2.785405
      pz      :     0.978404  p :     3.016135
      px      :     1.023460
      py      :     1.014271
      dz2     :     0.086210  d :     0.421683
      dxz     :     0.071829
      dyz     :     0.099824
      dx2y2   :     0.080127
      dxy     :     0.083693
      f0      :     0.006710  f :     0.045002
      f+1     :     0.005530
      f-1     :     0.006409
      f+2     :     0.005213
      f-2     :     0.007188
      f+3     :     0.006152
      f-3     :     0.007800
 32 C s       :     2.776245  s :     2.776245
      pz      :     1.002864  p :     3.019786
      px      :     1.014162
      py      :     1.002760
      dz2     :     0.085547  d :     0.438224
      dxz     :     0.093991
      dyz     :     0.065893
      dx2y2   :     0.105639
      dxy     :     0.087155
      f0      :     0.005385  f :     0.050834
      f+1     :     0.008321
      f-1     :     0.005501
      f+2     :     0.006402
      f-2     :     0.008860
      f+3     :     0.009612
      f-3     :     0.006754
 33 C s       :     2.779697  s :     2.779697
      pz      :     1.001174  p :     3.002022
      px      :     0.997910
      py      :     1.002938
      dz2     :     0.073526  d :     0.444312
      dxz     :     0.106075
      dyz     :     0.102207
      dx2y2   :     0.062923
      dxy     :     0.099581
      f0      :     0.008465  f :     0.048975
      f+1     :     0.006467
      f-1     :     0.005901
      f+2     :     0.008765
      f-2     :     0.006962
      f+3     :     0.006136
      f-3     :     0.006279
 34 C s       :     2.767157  s :     2.767157
      pz      :     1.008900  p :     3.027495
      px      :     1.009749
      py      :     1.008847
      dz2     :     0.097196  d :     0.430341
      dxz     :     0.086541
      dyz     :     0.070059
      dx2y2   :     0.074960
      dxy     :     0.101585
      f0      :     0.004203  f :     0.049535
      f+1     :     0.009292
      f-1     :     0.006938
      f+2     :     0.008768
      f-2     :     0.006700
      f+3     :     0.008803
      f-3     :     0.004832
 35 H s       :     0.799248  s :     0.799248
      pz      :     0.014285  p :     0.057331
      px      :     0.011657
      py      :     0.031389
 36 H s       :     0.805535  s :     0.805535
      pz      :     0.021384  p :     0.072601
      px      :     0.033662
      py      :     0.017555
 37 H s       :     0.804372  s :     0.804372
      pz      :     0.017724  p :     0.071496
      px      :     0.031226
      py      :     0.022546
 38 H s       :     0.797441  s :     0.797441
      pz      :     0.026380  p :     0.055894
      px      :     0.013009
      py      :     0.016505
 39 H s       :     0.804238  s :     0.804238
      pz      :     0.015207  p :     0.058955
      px      :     0.013039
      py      :     0.030709
 40 H s       :     0.798356  s :     0.798356
      pz      :     0.029922  p :     0.060530
      px      :     0.018479
      py      :     0.012129
 41 H s       :     0.800273  s :     0.800273
      pz      :     0.019118  p :     0.056517
      px      :     0.015484
      py      :     0.021914
 42 H s       :     0.801584  s :     0.801584
      pz      :     0.018092  p :     0.062894
      px      :     0.025164
      py      :     0.019638
 43 H s       :     0.801627  s :     0.801627
      pz      :     0.033313  p :     0.069000
      px      :     0.015587
      py      :     0.020100
 44 H s       :     0.796918  s :     0.796918
      pz      :     0.013247  p :     0.060962
      px      :     0.018774
      py      :     0.028942
 45 C s       :     2.759779  s :     2.759779
      pz      :     1.009291  p :     3.020721
      px      :     1.019162
      py      :     0.992268
      dz2     :     0.063734  d :     0.451042
      dxz     :     0.107676
      dyz     :     0.097876
      dx2y2   :     0.102092
      dxy     :     0.079665
      f0      :     0.006309  f :     0.051565
      f+1     :     0.008984
      f-1     :     0.005916
      f+2     :     0.007460
      f-2     :     0.006720
      f+3     :     0.007506
      f-3     :     0.008669
 46 C s       :     2.757705  s :     2.757705
      pz      :     1.012927  p :     3.025595
      px      :     1.016830
      py      :     0.995838
      dz2     :     0.104950  d :     0.443474
      dxz     :     0.077882
      dyz     :     0.061469
      dx2y2   :     0.097354
      dxy     :     0.101819
      f0      :     0.005636  f :     0.052131
      f+1     :     0.007684
      f-1     :     0.002880
      f+2     :     0.008695
      f-2     :     0.011324
      f+3     :     0.008447
      f-3     :     0.007465
 47 C s       :     2.757774  s :     2.757774
      pz      :     1.019364  p :     3.024513
      px      :     0.993592
      py      :     1.011557
      dz2     :     0.085826  d :     0.432404
      dxz     :     0.075931
      dyz     :     0.098862
      dx2y2   :     0.092634
      dxy     :     0.079152
      f0      :     0.007115  f :     0.048403
      f+1     :     0.006669
      f-1     :     0.007427
      f+2     :     0.006478
      f-2     :     0.006438
      f+3     :     0.005775
      f-3     :     0.008501
 48 C s       :     2.765310  s :     2.765310
      pz      :     1.025151  p :     3.034765
      px      :     0.998368
      py      :     1.011245
      dz2     :     0.084574  d :     0.418597
      dxz     :     0.112693
      dyz     :     0.044886
      dx2y2   :     0.109325
      dxy     :     0.067119
      f0      :     0.006409  f :     0.047640
      f+1     :     0.007087
      f-1     :     0.005898
      f+2     :     0.008037
      f-2     :     0.005583
      f+3     :     0.005791
      f-3     :     0.008835
 49 C s       :     2.787729  s :     2.787729
      pz      :     1.018383  p :     3.011947
      px      :     0.991150
      py      :     1.002414
      dz2     :     0.085461  d :     0.399468
      dxz     :     0.074800
      dyz     :     0.057626
      dx2y2   :     0.079730
      dxy     :     0.101851
      f0      :     0.005720  f :     0.043588
      f+1     :     0.004311
      f-1     :     0.005375
      f+2     :     0.006762
      f-2     :     0.006919
      f+3     :     0.008224
      f-3     :     0.006278
 50 H s       :     0.799894  s :     0.799894
      pz      :     0.020827  p :     0.062340
      px      :     0.014007
      py      :     0.027506
 51 H s       :     0.799279  s :     0.799279
      pz      :     0.025116  p :     0.069783
      px      :     0.028736
      py      :     0.015931
 52 H s       :     0.800860  s :     0.800860
      pz      :     0.037151  p :     0.067866
      px      :     0.014280
      py      :     0.016435
 53 H s       :     0.782736  s :     0.782736
      pz      :     0.018242  p :     0.063552
      px      :     0.017567
      py      :     0.027742
 54 H s       :     0.801965  s :     0.801965
      pz      :     0.029681  p :     0.073966
      px      :     0.019679
      py      :     0.024605
 55 H s       :     0.803566  s :     0.803566
      pz      :     0.018036  p :     0.067080
      px      :     0.031649
      py      :     0.017395
 56 H s       :     0.798127  s :     0.798127
      pz      :     0.016827  p :     0.066529
      px      :     0.014633
      py      :     0.035070
 57 H s       :     0.802399  s :     0.802399
      pz      :     0.027995  p :     0.071029
      px      :     0.025762
      py      :     0.017272
 58 H s       :     0.799124  s :     0.799124
      pz      :     0.015114  p :     0.056333
      px      :     0.020870
      py      :     0.020349
 59 H s       :     0.804298  s :     0.804298
      pz      :     0.036875  p :     0.068975
      px      :     0.016613
      py      :     0.015487
 60 C s       :     2.792132  s :     2.792132
      pz      :     1.008765  p :     3.013487
      px      :     0.993209
      py      :     1.011513
      dz2     :     0.072476  d :     0.426295
      dxz     :     0.096335
      dyz     :     0.085327
      dx2y2   :     0.073704
      dxy     :     0.098453
      f0      :     0.005780  f :     0.049497
      f+1     :     0.005911
      f-1     :     0.008511
      f+2     :     0.005948
      f-2     :     0.008073
      f+3     :     0.009004
      f-3     :     0.006269
 61 C s       :     2.782072  s :     2.782072
      pz      :     1.015915  p :     3.017160
      px      :     0.990400
      py      :     1.010846
      dz2     :     0.112665  d :     0.439281
      dxz     :     0.061892
      dyz     :     0.072210
      dx2y2   :     0.075687
      dxy     :     0.116827
      f0      :     0.005607  f :     0.049108
      f+1     :     0.004750
      f-1     :     0.008195
      f+2     :     0.007842
      f-2     :     0.006842
      f+3     :     0.010133
      f-3     :     0.005739
 62 C s       :     2.782046  s :     2.782046
      pz      :     1.017596  p :     3.017409
      px      :     0.996913
      py      :     1.002899
      dz2     :     0.067302  d :     0.421820
      dxz     :     0.078301
      dyz     :     0.082520
      dx2y2   :     0.108185
      dxy     :     0.085512
      f0      :     0.005033  f :     0.047614
      f+1     :     0.007128
      f-1     :     0.004485
      f+2     :     0.007626
      f-2     :     0.005419
      f+3     :     0.008200
      f-3     :     0.009723
 63 C s       :     2.776304  s :     2.776304
      pz      :     1.023486  p :     3.031803
      px      :     0.999118
      py      :     1.009199
      dz2     :     0.050370  d :     0.421376
      dxz     :     0.096729
      dyz     :     0.085039
      dx2y2   :     0.079395
      dxy     :     0.109844
      f0      :     0.004201  f :     0.047796
      f+1     :     0.005142
      f-1     :     0.008392
      f+2     :     0.004567
      f-2     :     0.007139
      f+3     :     0.007886
      f-3     :     0.010469
 64 C s       :     2.782945  s :     2.782945
      pz      :     1.025682  p :     3.025963
      px      :     0.995584
      py      :     1.004696
      dz2     :     0.085850  d :     0.406915
      dxz     :     0.066180
      dyz     :     0.055130
      dx2y2   :     0.110442
      dxy     :     0.089313
      f0      :     0.006697  f :     0.045126
      f+1     :     0.004302
      f-1     :     0.002593
      f+2     :     0.007602
      f-2     :     0.007253
      f+3     :     0.007991
      f-3     :     0.008688
 65 H s       :     0.799369  s :     0.799369
      pz      :     0.025553  p :     0.056378
      px      :     0.016515
      py      :     0.014310
 66 H s       :     0.788888  s :     0.788888
      pz      :     0.018161  p :     0.054089
      px      :     0.014411
      py      :     0.021518
 67 H s       :     0.805487  s :     0.805487
      pz      :     0.031805  p :     0.061017
      px      :     0.013872
      py      :     0.015339
 68 H s       :     0.803340  s :     0.803340
      pz      :     0.013246  p :     0.062910
      px      :     0.021276
      py      :     0.028388
 69 H s       :     0.802605  s :     0.802605
      pz      :     0.035236  p :     0.069773
      px      :     0.018537
      py      :     0.016000
 70 H s       :     0.798650  s :     0.798650
      pz      :     0.017604  p :     0.055018
      px      :     0.012210
      py      :     0.025205
 71 H s       :     0.805014  s :     0.805014
      pz      :     0.019995  p :     0.062857
      px      :     0.023233
      py      :     0.019629
 72 H s       :     0.798272  s :     0.798272
      pz      :     0.027269  p :     0.063794
      px      :     0.019015
      py      :     0.017510
 73 H s       :     0.807443  s :     0.807443
      pz      :     0.018870  p :     0.067052
      px      :     0.014679
      py      :     0.033503
 74 H s       :     0.803175  s :     0.803175
      pz      :     0.036369  p :     0.065450
      px      :     0.014342
      py      :     0.014739
 75 C s       :     2.761212  s :     2.761212
      pz      :     0.992613  p :     3.029862
      px      :     1.023610
      py      :     1.013639
      dz2     :     0.125575  d :     0.430015
      dxz     :     0.084031
      dyz     :     0.079381
      dx2y2   :     0.108410
      dxy     :     0.032619
      f0      :     0.008249  f :     0.047113
      f+1     :     0.008286
      f-1     :     0.008610
      f+2     :     0.005766
      f-2     :     0.008387
      f+3     :     0.003748
      f-3     :     0.004068
 76 C s       :     2.760002  s :     2.760002
      pz      :     1.004644  p :     3.029210
      px      :     1.011862
      py      :     1.012704
      dz2     :     0.065182  d :     0.432859
      dxz     :     0.098529
      dyz     :     0.100890
      dx2y2   :     0.075770
      dxy     :     0.092488
      f0      :     0.010193  f :     0.052538
      f+1     :     0.004977
      f-1     :     0.008559
      f+2     :     0.006868
      f-2     :     0.006906
      f+3     :     0.004504
      f-3     :     0.010531
 77 C s       :     2.780580  s :     2.780580
      pz      :     0.989792  p :     3.012997
      px      :     1.015903
      py      :     1.007302
      dz2     :     0.094845  d :     0.436602
      dxz     :     0.091374
      dyz     :     0.098215
      dx2y2   :     0.077168
      dxy     :     0.074999
      f0      :     0.008364  f :     0.049591
      f+1     :     0.006285
      f-1     :     0.009774
      f+2     :     0.007332
      f-2     :     0.005988
      f+3     :     0.006254
      f-3     :     0.005594
 78 C s       :     2.786801  s :     2.786801
      pz      :     0.999408  p :     3.030373
      px      :     1.035838
      py      :     0.995127
      dz2     :     0.095522  d :     0.382477
      dxz     :     0.067324
      dyz     :     0.090881
      dx2y2   :     0.072766
      dxy     :     0.055983
      f0      :     0.007081  f :     0.042931
      f+1     :     0.008321
      f-1     :     0.008433
      f+2     :     0.003961
      f-2     :     0.005469
      f+3     :     0.006344
      f-3     :     0.003320
 79 C s       :     2.784392  s :     2.784392
      pz      :     1.004622  p :     3.030337
      px      :     1.026980
      py      :     0.998735
      dz2     :     0.068202  d :     0.379644
      dxz     :     0.092008
      dyz     :     0.079147
      dx2y2   :     0.059042
      dxy     :     0.081245
      f0      :     0.007346  f :     0.042902
      f+1     :     0.005526
      f-1     :     0.007367
      f+2     :     0.007180
      f-2     :     0.005009
      f+3     :     0.004065
      f-3     :     0.006410
 80 H s       :     0.803852  s :     0.803852
      pz      :     0.015780  p :     0.070611
      px      :     0.017506
      py      :     0.037324
 81 H s       :     0.802271  s :     0.802271
      pz      :     0.017154  p :     0.074499
      px      :     0.037753
      py      :     0.019592
 82 H s       :     0.789228  s :     0.789228
      pz      :     0.019096  p :     0.064345
      px      :     0.027034
      py      :     0.018216
 83 H s       :     0.802479  s :     0.802479
      pz      :     0.020306  p :     0.070776
      px      :     0.026320
      py      :     0.024150
 84 H s       :     0.804192  s :     0.804192
      pz      :     0.013344  p :     0.055539
      px      :     0.017929
      py      :     0.024266
 85 H s       :     0.802148  s :     0.802148
      pz      :     0.018513  p :     0.065302
      px      :     0.032119
      py      :     0.014670
 86 H s       :     0.804954  s :     0.804954
      pz      :     0.015951  p :     0.062395
      px      :     0.018536
      py      :     0.027908
 87 H s       :     0.804924  s :     0.804924
      pz      :     0.019376  p :     0.077108
      px      :     0.039711
      py      :     0.018021
 88 H s       :     0.804405  s :     0.804405
      pz      :     0.026700  p :     0.069191
      px      :     0.026052
      py      :     0.016439
 89 H s       :     0.805733  s :     0.805733
      pz      :     0.017877  p :     0.070566
      px      :     0.026339
      py      :     0.026350


                      *****************************
                      * 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      6.1710     6.0000    -0.1710     3.9644     3.6575     0.3068
  1 C      6.2596     6.0000    -0.2596     3.9874     3.6636     0.3238
  2 C      6.2096     6.0000    -0.2096     3.9736     3.6576     0.3160
  3 C      6.2340     6.0000    -0.2340     3.9883     3.6709     0.3174
  4 C      6.2189     6.0000    -0.2189     4.0166     3.6990     0.3176
  5 H      0.8944     1.0000     0.1056     0.9829     0.9323     0.0506
  6 H      0.8979     1.0000     0.1021     0.9866     0.9360     0.0506
  7 H      0.9160     1.0000     0.0840     0.9868     0.9285     0.0582
  8 H      0.8800     1.0000     0.1200     0.9737     0.9230     0.0507
  9 H      0.8827     1.0000     0.1173     0.9801     0.9322     0.0480
 10 H      0.8875     1.0000     0.1125     0.9795     0.9301     0.0494
 11 H      0.8859     1.0000     0.1141     0.9751     0.9231     0.0520
 12 H      0.8876     1.0000     0.1124     0.9761     0.9258     0.0503
 13 H      0.8877     1.0000     0.1123     0.9762     0.9238     0.0524
 14 H      0.8881     1.0000     0.1119     0.9817     0.9330     0.0487
 15 C      6.2344     6.0000    -0.2344     3.9817     3.6653     0.3163
 16 C      6.1854     6.0000    -0.1854     3.9763     3.6639     0.3125
 17 C      6.2038     6.0000    -0.2038     3.9795     3.6552     0.3244
 18 C      6.2320     6.0000    -0.2320     3.9805     3.6536     0.3269
 19 C      6.2282     6.0000    -0.2282     3.9935     3.6770     0.3166
 20 H      0.8875     1.0000     0.1125     0.9748     0.9253     0.0495
 21 H      0.8805     1.0000     0.1195     0.9745     0.9255     0.0490
 22 H      0.9338     1.0000     0.0662     1.0032     0.9480     0.0552
 23 H      0.8788     1.0000     0.1212     0.9798     0.9340     0.0458
 24 H      0.8869     1.0000     0.1131     0.9838     0.9320     0.0518
 25 H      0.8984     1.0000     0.1016     0.9772     0.9228     0.0545
 26 H      0.8936     1.0000     0.1064     0.9904     0.9366     0.0538
 27 H      0.8910     1.0000     0.1090     0.9738     0.9202     0.0537
 28 H      0.8866     1.0000     0.1134     0.9780     0.9253     0.0527
 29 H      0.8825     1.0000     0.1175     0.9768     0.9286     0.0482
 30 C      6.2208     6.0000    -0.2208     4.0000     3.6819     0.3181
 31 C      6.2616     6.0000    -0.2616     4.0110     3.6843     0.3267
 32 C      6.1970     6.0000    -0.1970     3.9979     3.6839     0.3139
 33 C      6.2060     6.0000    -0.2060     3.9869     3.6705     0.3165
 34 C      6.2101     6.0000    -0.2101     4.0084     3.6960     0.3125
 35 H      0.9148     1.0000     0.0852     0.9828     0.9257     0.0571
 36 H      0.8735     1.0000     0.1265     0.9773     0.9299     0.0474
 37 H      0.8730     1.0000     0.1270     0.9749     0.9257     0.0492
 38 H      0.8969     1.0000     0.1031     0.9745     0.9180     0.0565
 39 H      0.8934     1.0000     0.1066     0.9766     0.9240     0.0526
 40 H      0.8868     1.0000     0.1132     0.9773     0.9254     0.0519
 41 H      0.8987     1.0000     0.1013     0.9784     0.9233     0.0551
 42 H      0.8930     1.0000     0.1070     0.9778     0.9261     0.0516
 43 H      0.8857     1.0000     0.1143     0.9793     0.9305     0.0487
 44 H      0.8885     1.0000     0.1115     0.9718     0.9198     0.0520
 45 C      6.2358     6.0000    -0.2358     4.0160     3.7029     0.3131
 46 C      6.1963     6.0000    -0.1963     3.9809     3.6636     0.3173
 47 C      6.2217     6.0000    -0.2217     4.0011     3.6844     0.3167
 48 C      6.2305     6.0000    -0.2305     3.9990     3.6810     0.3180
 49 C      6.2221     6.0000    -0.2221     4.0165     3.6931     0.3234
 50 H      0.8985     1.0000     0.1015     0.9730     0.9203     0.0527
 51 H      0.9012     1.0000     0.0988     0.9820     0.9311     0.0509
 52 H      0.8627     1.0000     0.1373     0.9711     0.9229     0.0482
 53 H      0.8932     1.0000     0.1068     0.9743     0.9209     0.0534
 54 H      0.8952     1.0000     0.1048     0.9940     0.9441     0.0499
 55 H      0.9136     1.0000     0.0864     0.9855     0.9324     0.0531
 56 H      0.8947     1.0000     0.1053     0.9761     0.9230     0.0531
 57 H      0.8740     1.0000     0.1260     0.9746     0.9251     0.0495
 58 H      0.8820     1.0000     0.1180     0.9735     0.9187     0.0548
 59 H      0.8781     1.0000     0.1219     0.9795     0.9303     0.0491
 60 C      6.2015     6.0000    -0.2015     3.9878     3.6669     0.3209
 61 C      6.2213     6.0000    -0.2213     3.9677     3.6494     0.3183
 62 C      6.2051     6.0000    -0.2051     3.9766     3.6577     0.3189
 63 C      6.2265     6.0000    -0.2265     3.9837     3.6678     0.3159
 64 C      6.2314     6.0000    -0.2314     3.9894     3.6699     0.3195
 65 H      0.8869     1.0000     0.1131     0.9784     0.9251     0.0533
 66 H      0.8962     1.0000     0.1038     0.9788     0.9219     0.0569
 67 H      0.9005     1.0000     0.0995     0.9798     0.9265     0.0534
 68 H      0.8875     1.0000     0.1125     0.9774     0.9262     0.0513
 69 H      0.8856     1.0000     0.1144     0.9830     0.9343     0.0487
 70 H      0.8967     1.0000     0.1033     0.9776     0.9226     0.0551
 71 H      0.8925     1.0000     0.1075     0.9831     0.9294     0.0537
 72 H      0.8869     1.0000     0.1131     0.9747     0.9237     0.0510
 73 H      0.8930     1.0000     0.1070     0.9846     0.9332     0.0514
 74 H      0.8876     1.0000     0.1124     0.9774     0.9264     0.0510
 75 C      6.2405     6.0000    -0.2405     3.9703     3.6566     0.3137
 76 C      6.1766     6.0000    -0.1766     3.9720     3.6644     0.3076
 77 C      6.2442     6.0000    -0.2442     3.9627     3.6403     0.3224
 78 C      6.2175     6.0000    -0.2175     3.9878     3.6697     0.3180
 79 C      6.2140     6.0000    -0.2140     3.9863     3.6708     0.3155
 80 H      0.8895     1.0000     0.1105     0.9770     0.9277     0.0493
 81 H      0.8894     1.0000     0.1106     0.9751     0.9260     0.0492
 82 H      0.9015     1.0000     0.0985     0.9835     0.9311     0.0523
 83 H      0.8910     1.0000     0.1090     0.9823     0.9350     0.0473
 84 H      0.8874     1.0000     0.1126     0.9742     0.9200     0.0542
 85 H      0.8918     1.0000     0.1082     0.9754     0.9245     0.0509
 86 H      0.8853     1.0000     0.1147     0.9791     0.9275     0.0515
 87 H      0.8902     1.0000     0.1098     0.9851     0.9382     0.0469
 88 H      0.8902     1.0000     0.1098     0.9842     0.9350     0.0491
 89 H      0.8883     1.0000     0.1117     0.9804     0.9316     0.0488

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9148 B(  0-C ,  4-C ) :   0.9188 B(  0-C ,  5-H ) :   0.9452 
B(  0-C ,  6-H ) :   0.9402 B(  1-C ,  2-C ) :   0.9046 B(  1-C ,  7-H ) :   0.9305 
B(  1-C ,  8-H ) :   0.9389 B(  2-C ,  3-C ) :   0.9104 B(  2-C ,  9-H ) :   0.9437 
B(  2-C , 10-H ) :   0.9424 B(  3-C ,  4-C ) :   0.9197 B(  3-C , 11-H ) :   0.9364 
B(  3-C , 12-H ) :   0.9471 B(  4-C , 13-H ) :   0.9300 B(  4-C , 14-H ) :   0.9464 
B( 15-C , 16-C ) :   0.9027 B( 15-C , 19-C ) :   0.9179 B( 15-C , 20-H ) :   0.9442 
B( 15-C , 21-H ) :   0.9404 B( 16-C , 17-C ) :   0.9130 B( 16-C , 22-H ) :   0.9466 
B( 16-C , 23-H ) :   0.9406 B( 17-C , 18-C ) :   0.9156 B( 17-C , 24-H ) :   0.9304 
B( 17-C , 25-H ) :   0.9291 B( 18-C , 19-C ) :   0.9119 B( 18-C , 26-H ) :   0.9323 
B( 18-C , 27-H ) :   0.9352 B( 19-C , 28-H ) :   0.9289 B( 19-C , 29-H ) :   0.9425 
B( 30-C , 31-C ) :   0.9190 B( 30-C , 34-C ) :   0.9255 B( 30-C , 35-H ) :   0.9268 
B( 30-C , 36-H ) :   0.9365 B( 31-C , 32-C ) :   0.9296 B( 31-C , 37-H ) :   0.9376 
B( 31-C , 38-H ) :   0.9303 B( 32-C , 33-C ) :   0.9313 B( 32-C , 39-H ) :   0.9284 
B( 32-C , 40-H ) :   0.9330 B( 33-C , 34-C ) :   0.9294 B( 33-C , 41-H ) :   0.9332 
B( 33-C , 42-H ) :   0.9328 B( 34-C , 43-H ) :   0.9418 B( 34-C , 44-H ) :   0.9315 
B( 45-C , 46-C ) :   0.9250 B( 45-C , 49-C ) :   0.9215 B( 45-C , 50-H ) :   0.9415 
B( 45-C , 51-H ) :   0.9370 B( 46-C , 47-C ) :   0.9069 B( 46-C , 52-H ) :   0.9318 
B( 46-C , 53-H ) :   0.9380 B( 47-C , 48-C ) :   0.9215 B( 47-C , 54-H ) :   0.9455 
B( 47-C , 55-H ) :   0.9419 B( 48-C , 49-C ) :   0.9219 B( 48-C , 56-H ) :   0.9377 
B( 48-C , 57-H ) :   0.9352 B( 49-C , 58-H ) :   0.9329 B( 49-C , 59-H ) :   0.9383 
B( 60-C , 61-C ) :   0.9256 B( 60-C , 64-C ) :   0.9310 B( 60-C , 65-H ) :   0.9229 
B( 60-C , 66-H ) :   0.9265 B( 61-C , 62-C ) :   0.9008 B( 61-C , 67-H ) :   0.9368 
B( 61-C , 68-H ) :   0.9346 B( 62-C , 63-C ) :   0.9314 B( 62-C , 69-H ) :   0.9383 
B( 62-C , 70-H ) :   0.9293 B( 63-C , 64-C ) :   0.9035 B( 63-C , 71-H ) :   0.9294 
B( 63-C , 72-H ) :   0.9347 B( 64-C , 73-H ) :   0.9393 B( 64-C , 74-H ) :   0.9343 
B( 75-C , 76-C ) :   0.9215 B( 75-C , 79-C ) :   0.9021 B( 75-C , 80-H ) :   0.9406 
B( 75-C , 81-H ) :   0.9471 B( 76-C , 77-C ) :   0.9069 B( 76-C , 82-H ) :   0.9347 
B( 76-C , 83-H ) :   0.9402 B( 77-C , 78-C ) :   0.9061 B( 77-C , 84-H ) :   0.9329 
B( 77-C , 85-H ) :   0.9406 B( 78-C , 79-C ) :   0.9210 B( 78-C , 86-H ) :   0.9327 
B( 78-C , 87-H ) :   0.9471 B( 79-C , 88-H ) :   0.9390 B( 79-C , 89-H ) :   0.9402 



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

Total time                : 1824.069 sec
Integral trafo            :   18.716 sec (  1.0%)
FC preparation            :   39.353 sec (  2.2%)
I/O of integrals          :    0.585 sec (  0.0%)
K(i,j) Operators          :   99.670 sec (  5.5%)
T(i,j) pair energies      :    8.215 sec (  0.5%)
V-calculation             :    0.122 sec (  0.0%)
V**(-1/2)                 :    0.871 sec (  0.0%)
Gamma(ia|P)               :   91.911 sec (  5.0%)
Gamma-Trafo               :    6.764 sec (  0.4%)
D(virtual)                :    2.751 sec (  0.2%)
D(internal)               :  263.161 sec ( 14.4%)
W(virtual)                :    5.493 sec (  0.3%)
W(internal)               :  581.775 sec ( 31.9%)
L(virtual)                :   90.820 sec (  5.0%)
L(internal)               :    3.360 sec (  0.2%)
G(D)                      :   22.662 sec (  1.2%)
G(Z)                      :   23.621 sec (  1.3%)
Z-Vector Solution         :   67.422 sec (  3.7%)
3-Index Derivative        :  121.305 sec (  6.7%)
2-Index Derivative        :    1.215 sec (  0.1%)
Separable Gradient (RIJ)  :   24.316 sec (  1.3%)
Separable Gradient (COSX) :  191.984 sec ( 10.5%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.248815339 Eh
---------------------------------------

The final MP2 gradient
  0:   0.00987838   0.03793619  -0.01518402
  1:   0.01214605  -0.05999260   0.01580214
  2:  -0.00340917   0.03688013   0.01026451
  3:   0.01366628  -0.01636575  -0.00320971
  4:   0.01871168  -0.03267023   0.02135116
  5:  -0.00959291   0.01682662   0.00246476
  6:   0.00247506   0.00712367   0.01089384
  7:  -0.00622255   0.00904679  -0.02897838
  8:   0.00175431   0.01031981  -0.00283172
  9:   0.01487588  -0.02719968   0.00716619
 10:  -0.00966286  -0.00494007  -0.01089092
 11:  -0.00483953   0.00512235   0.00972090
 12:  -0.01258686  -0.00033273  -0.00767259
 13:  -0.02281720  -0.00288305  -0.00340570
 14:  -0.00427119   0.02111702  -0.00348303
 15:   0.01487661  -0.00024771   0.01189452
 16:  -0.04268399  -0.00856374  -0.06653827
 17:  -0.00675356  -0.03237292   0.01049251
 18:   0.00886829  -0.02265277  -0.01315311
 19:   0.00540125   0.04862601  -0.01943665
 20:   0.00105417  -0.00761236   0.02788581
 21:  -0.01871205   0.01129166  -0.00394439
 22:  -0.00625684  -0.00105094  -0.00204307
 23:   0.03148734   0.00242350   0.04604880
 24:  -0.00019338  -0.00737143   0.01560169
 25:  -0.00092757   0.02176867  -0.02114378
 26:   0.00212017  -0.00731852   0.01434843
 27:   0.00264414   0.02214726  -0.01864258
 28:   0.01550508  -0.01260002   0.00526045
 29:  -0.00603513  -0.00625945   0.01256615
 30:  -0.00927582   0.02898372   0.06621386
 31:   0.00554483   0.02521097   0.04061670
 32:  -0.01152063  -0.01516275  -0.00433759
 33:  -0.04799342  -0.02437911  -0.03282742
 34:  -0.01968791   0.01587261   0.00504979
 35:   0.00162626  -0.02701939  -0.00869273
 36:   0.01801823  -0.00923425  -0.01901711
 37:   0.02448355  -0.00566187  -0.00504694
 38:   0.00490264  -0.00433400  -0.03514263
 39:   0.00501453   0.02127368   0.00980641
 40:   0.01004241  -0.00326949  -0.01458296
 41:   0.00114180   0.02254527   0.02040572
 42:   0.00455729  -0.00508787  -0.00517307
 43:   0.00389274  -0.00746643  -0.01480771
 44:   0.00972347  -0.01112376  -0.00191980
 45:   0.04062856  -0.00428884  -0.03074263
 46:  -0.06615672   0.03301840  -0.02001696
 47:  -0.01175712   0.01834897  -0.01239255
 48:   0.01248440  -0.02906483   0.03185162
 49:   0.01558318  -0.01686863   0.02000636
 50:  -0.00440600  -0.00534275   0.00557324
 51:   0.02198491  -0.00881175   0.00601081
 52:   0.01556223  -0.00392566   0.00728583
 53:  -0.01611992  -0.00680427   0.01422820
 54:   0.00567090  -0.02336638   0.02794662
 55:  -0.00366852   0.01514996  -0.00186821
 56:   0.00484177  -0.00364510   0.00308816
 57:   0.00789013   0.01538734  -0.02735361
 58:  -0.03146132   0.01083476  -0.01431876
 59:   0.00780638   0.01002972  -0.00938568
 60:  -0.02678278  -0.03005064  -0.00440178
 61:   0.02059788   0.02884803  -0.03512871
 62:  -0.03388428   0.02749045   0.02232900
 63:   0.01650576  -0.02340529   0.02105487
 64:  -0.01049284   0.00841383   0.01326104
 65:   0.01091113  -0.02305471  -0.02618645
 66:   0.00136903   0.02146271   0.04425506
 67:  -0.00420135   0.00639152   0.01389710
 68:  -0.00349963  -0.01390962  -0.00388927
 69:   0.00925834   0.01217960  -0.01209704
 70:   0.01885913  -0.02667150  -0.02128839
 71:  -0.00648283   0.01605058  -0.00161118
 72:   0.00102038  -0.00581365  -0.00419014
 73:   0.00407829  -0.00131361  -0.00696351
 74:   0.00340566   0.00220656   0.00002692
 75:   0.00831782   0.00639687   0.00683400
 76:  -0.04013536  -0.02251658   0.02230735
 77:   0.00837060  -0.04507594   0.00082979
 78:  -0.05332864   0.01396385  -0.01143105
 79:  -0.00409592  -0.02255220  -0.04812806
 80:   0.01108875   0.02357625   0.00553973
 81:  -0.03693384  -0.01664600   0.00188056
 82:   0.00616335   0.02583021  -0.01322828
 83:   0.00914940   0.01571703  -0.02025012
 84:   0.02160297   0.02445972   0.01237401
 85:   0.00143308  -0.01135722   0.00139191
 86:   0.01371126   0.01137405   0.00190258
 87:   0.04414970  -0.01106657   0.01771769
 88:  -0.00718956   0.00163748   0.01132107
 89:   0.01687272   0.00518978   0.01075143

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.321527
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.8 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.248815338889
-------------------------   --------------------


                            ***************************************
                            *     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  = (28.224263, 33.940836 36.571149)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.99079      -0.19685       0.06554
Nuclear contribution   :      0.99614       0.12853      -0.01607
                        -----------------------------------------
Total Dipole Moment    :      0.00535      -0.06831       0.04947
                        -----------------------------------------
Magnitude (a.u.)       :      0.08451
Magnitude (Debye)      :      0.21482



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003286     0.002426     0.001892 
Rotational constants in MHz :    98.500728    72.734772    56.711201 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.016555     0.080817     0.018366 
x,y,z [Debye]:     0.042080     0.205420     0.046683 

 

                         *** 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  = (28.224263, 33.940836 36.571149)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.98833      -0.19625       0.06560
Nuclear contribution   :      0.99614       0.12853      -0.01607
                        -----------------------------------------
Total Dipole Moment    :      0.00781      -0.06771       0.04953
                        -----------------------------------------
Magnitude (a.u.)       :      0.08426
Magnitude (Debye)      :      0.21417



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003286     0.002426     0.001892 
Rotational constants in MHz :    98.500728    72.734772    56.711201 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.014244     0.081198     0.017415 
x,y,z [Debye]:     0.036205     0.206389     0.044266 

 

                           *** 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  = (28.224263, 33.940836 36.571149)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.94586      -0.17327       0.06407
Nuclear contribution   :      0.99614       0.12853      -0.01607
                        -----------------------------------------
Total Dipole Moment    :      0.05028      -0.04474       0.04801
                        -----------------------------------------
Magnitude (a.u.)       :      0.08267
Magnitude (Debye)      :      0.21013



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003286     0.002426     0.001892 
Rotational constants in MHz :    98.500728    72.734772    56.711201 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.031470     0.076405     0.002532 
x,y,z [Debye]:    -0.079990     0.194207     0.006437 

 

Timings for individual modules:

Sum of individual times         ...     2075.866 sec (=  34.598 min)
GTO integral calculation        ...        5.536 sec (=   0.092 min)   0.3 %
SCF iterations                  ...      242.362 sec (=   4.039 min)  11.7 %
MP2 module                      ...     1827.968 sec (=  30.466 min)  88.1 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 42 seconds 302 msec
