
                                 *****************
                                 * 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  19.27  19.08  19  #1
| 14>   C  19.69  20.52  18.56  #2
| 15>   C  19.8  21.35  19.88  #3
| 16>   C  20.04  20.31  21.04  #4
| 17>   C  19.78  18.9  20.45  #5
| 18>   H  19.56  18.27  18.31  #6
| 19>   H  18.12  19.07  19  #7
| 20>   H  18.93  20.91  17.88  #8
| 21>   H  20.71  20.59  18.19  #9
| 22>   H  19.04  22.19  20.06  #10
| 23>   H  20.78  21.88  19.82  #11
| 24>   H  19.29  20.55  21.8  #12
| 25>   H  20.98  20.29  21.57  #13
| 26>   H  19.14  18.36  21.07  #14
| 27>   H  20.7  18.37  20.27  #15
| 28>   C  13.67  19.12  19.9  #16
| 29>   C  14.95  18.45  20.11  #17
| 30>   C  14.93  17.82  21.55  #18
| 31>   C  13.49  18.03  22.11  #19
| 32>   C  12.84  18.96  21.17  #20
| 33>   H  13.14  18.66  19.05  #21
| 34>   H  13.8  20.17  19.65  #22
| 35>   H  15.78  19.21  20.1  #23
| 36>   H  15.28  17.72  19.39  #24
| 37>   H  15.61  18.37  22.26  #25
| 38>   H  15.21  16.77  21.62  #26
| 39>   H  13.61  18.38  23.09  #27
| 40>   H  12.89  17.15  22.19  #28
| 41>   H  12.5  19.86  21.72  #29
| 42>   H  11.88  18.5  21  #30
| 43>   C  17.97  15.44  18.75  #31
| 44>   C  19.48  15.24  18.59  #32
| 45>   C  20.2  15.03  19.97  #33
| 46>   C  19.1  15.27  21.02  #34
| 47>   C  17.73  15.63  20.31  #35
| 48>   H  17.33  14.58  18.39  #36
| 49>   H  17.47  16.29  18.11  #37
| 50>   H  20.03  15.82  17.89  #38
| 51>   H  19.61  14.29  18.04  #39
| 52>   H  21.1  15.61  20.11  #40
| 53>   H  20.65  14.06  20.01  #41
| 54>   H  19.39  16.05  21.67  #42
| 55>   H  19.01  14.36  21.65  #43
| 56>   H  17.56  16.68  20.5  #44
| 57>   H  16.94  14.98  20.7  #45
| 58>   C  16.46  10.01  17.57  #46
| 59>   C  17.33  11.19  18  #47
| 60>   C  17.82  10.91  19.53  #48
| 61>   C  17.36  9.54  19.96  #49
| 62>   C  16.39  9.02  18.78  #50
| 63>   H  17.03  9.44  16.82  #51
| 64>   H  15.43  10.29  17.28  #52
| 65>   H  16.77  12.05  17.96  #53
| 66>   H  18.19  11.27  17.3  #54
| 67>   H  17.27  11.63  20.18  #55
| 68>   H  18.89  11.05  19.64  #56
| 69>   H  16.78  9.58  20.85  #57
| 70>   H  18.21  8.88  20.15  #58
| 71>   H  15.32  8.87  18.98  #59
| 72>   H  16.85  8.18  18.36  #60
| 73>   C  12.31  15.16  19.08  #61
| 74>   C  13.84  14.86  19.23  #62
| 75>   C  14.05  13.47  19.82  #63
| 76>   C  12.64  12.98  20.24  #64
| 77>   C  11.58  13.92  19.65  #65
| 78>   H  11.94  15.34  18.05  #66
| 79>   H  12.05  16.03  19.76  #67
| 80>   H  14.32  15.6  19.88  #68
| 81>   H  14.32  14.85  18.27  #69
| 82>   H  14.65  13.56  20.71  #70
| 83>   H  14.5  12.71  19.17  #71
| 84>   H  12.61  12.99  21.34  #72
| 85>   H  12.52  11.93  19.95  #73
| 86>   H  10.84  14.13  20.43  #74
| 87>   H  11.11  13.41  18.79  #75
| 88>   C  19.43  14.76  25.99  #76
| 89>   C  19.69  15.33  24.55  #77
| 90>   C  21.17  15.34  24.44  #78
| 91>   C  21.8  15.11  25.76  #79
| 92>   C  20.75  14.98  26.86  #80
| 93>   H  19.26  13.7  25.95  #81
| 94>   H  18.66  15.32  26.48  #82
| 95>   H  19.19  16.29  24.53  #83
| 96>   H  19.18  14.81  23.71  #84
| 97>   H  21.48  16.37  24.17  #85
| 98>   H  21.51  14.69  23.65  #86
| 99>   H  22.44  15.95  25.98  #87
|100>   H  22.4  14.2  25.74  #88
|101>   H  20.76  15.93  27.43  #89
|102>   H  20.81  14.15  27.56  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     19.270000   19.080000   19.000000
  C     19.690000   20.520000   18.560000
  C     19.800000   21.350000   19.880000
  C     20.040000   20.310000   21.040000
  C     19.780000   18.900000   20.450000
  H     19.560000   18.270000   18.310000
  H     18.120000   19.070000   19.000000
  H     18.930000   20.910000   17.880000
  H     20.710000   20.590000   18.190000
  H     19.040000   22.190000   20.060000
  H     20.780000   21.880000   19.820000
  H     19.290000   20.550000   21.800000
  H     20.980000   20.290000   21.570000
  H     19.140000   18.360000   21.070000
  H     20.700000   18.370000   20.270000
  C     13.670000   19.120000   19.900000
  C     14.950000   18.450000   20.110000
  C     14.930000   17.820000   21.550000
  C     13.490000   18.030000   22.110000
  C     12.840000   18.960000   21.170000
  H     13.140000   18.660000   19.050000
  H     13.800000   20.170000   19.650000
  H     15.780000   19.210000   20.100000
  H     15.280000   17.720000   19.390000
  H     15.610000   18.370000   22.260000
  H     15.210000   16.770000   21.620000
  H     13.610000   18.380000   23.090000
  H     12.890000   17.150000   22.190000
  H     12.500000   19.860000   21.720000
  H     11.880000   18.500000   21.000000
  C     17.970000   15.440000   18.750000
  C     19.480000   15.240000   18.590000
  C     20.200000   15.030000   19.970000
  C     19.100000   15.270000   21.020000
  C     17.730000   15.630000   20.310000
  H     17.330000   14.580000   18.390000
  H     17.470000   16.290000   18.110000
  H     20.030000   15.820000   17.890000
  H     19.610000   14.290000   18.040000
  H     21.100000   15.610000   20.110000
  H     20.650000   14.060000   20.010000
  H     19.390000   16.050000   21.670000
  H     19.010000   14.360000   21.650000
  H     17.560000   16.680000   20.500000
  H     16.940000   14.980000   20.700000
  C     16.460000   10.010000   17.570000
  C     17.330000   11.190000   18.000000
  C     17.820000   10.910000   19.530000
  C     17.360000    9.540000   19.960000
  C     16.390000    9.020000   18.780000
  H     17.030000    9.440000   16.820000
  H     15.430000   10.290000   17.280000
  H     16.770000   12.050000   17.960000
  H     18.190000   11.270000   17.300000
  H     17.270000   11.630000   20.180000
  H     18.890000   11.050000   19.640000
  H     16.780000    9.580000   20.850000
  H     18.210000    8.880000   20.150000
  H     15.320000    8.870000   18.980000
  H     16.850000    8.180000   18.360000
  C     12.310000   15.160000   19.080000
  C     13.840000   14.860000   19.230000
  C     14.050000   13.470000   19.820000
  C     12.640000   12.980000   20.240000
  C     11.580000   13.920000   19.650000
  H     11.940000   15.340000   18.050000
  H     12.050000   16.030000   19.760000
  H     14.320000   15.600000   19.880000
  H     14.320000   14.850000   18.270000
  H     14.650000   13.560000   20.710000
  H     14.500000   12.710000   19.170000
  H     12.610000   12.990000   21.340000
  H     12.520000   11.930000   19.950000
  H     10.840000   14.130000   20.430000
  H     11.110000   13.410000   18.790000
  C     19.430000   14.760000   25.990000
  C     19.690000   15.330000   24.550000
  C     21.170000   15.340000   24.440000
  C     21.800000   15.110000   25.760000
  C     20.750000   14.980000   26.860000
  H     19.260000   13.700000   25.950000
  H     18.660000   15.320000   26.480000
  H     19.190000   16.290000   24.530000
  H     19.180000   14.810000   23.710000
  H     21.480000   16.370000   24.170000
  H     21.510000   14.690000   23.650000
  H     22.440000   15.950000   25.980000
  H     22.400000   14.200000   25.740000
  H     20.760000   15.930000   27.430000
  H     20.810000   14.150000   27.560000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   36.415023   36.055975   35.904797
   1 C     6.0000    0    12.011   37.208708   38.777180   35.073317
   2 C     6.0000    0    12.011   37.416577   40.345653   37.567756
   3 C     6.0000    0    12.011   37.870112   38.380338   39.759838
   4 C     6.0000    0    12.011   37.378783   35.715824   38.644899
   5 H     1.0000    0     1.008   36.963043   34.525296   34.600886
   6 H     1.0000    0     1.008   34.241838   36.037077   35.904797
   7 H     1.0000    0     1.008   35.772516   39.514173   33.788303
   8 H     1.0000    0     1.008   39.136228   38.909461   34.374118
   9 H     1.0000    0     1.008   35.980386   41.933023   37.907906
  10 H     1.0000    0     1.008   39.268509   41.347208   37.454372
  11 H     1.0000    0     1.008   36.452817   38.833872   41.196030
  12 H     1.0000    0     1.008   39.646454   38.342543   40.761393
  13 H     1.0000    0     1.008   36.169358   34.695372   39.816530
  14 H     1.0000    0     1.008   39.117331   34.714269   38.304749
  15 C     6.0000    0    12.011   25.832556   36.131564   37.605550
  16 C     6.0000    0    12.011   28.251406   34.865447   38.002393
  17 C     6.0000    0    12.011   28.213611   33.674920   40.723598
  18 C     6.0000    0    12.011   25.492406   34.071762   41.781845
  19 C     6.0000    0    12.011   24.264084   35.829207   40.005502
  20 H     1.0000    0     1.008   24.831001   35.262290   35.999283
  21 H     1.0000    0     1.008   26.078221   38.115776   37.133119
  22 H     1.0000    0     1.008   29.819878   36.301639   37.983495
  23 H     1.0000    0     1.008   28.875015   33.485947   36.641790
  24 H     1.0000    0     1.008   29.498625   34.714269   42.065304
  25 H     1.0000    0     1.008   28.742734   31.690707   40.855879
  26 H     1.0000    0     1.008   25.719173   34.733166   43.633776
  27 H     1.0000    0     1.008   24.358570   32.408803   41.933023
  28 H     1.0000    0     1.008   23.621577   37.529961   41.044852
  29 H     1.0000    0     1.008   22.449946   34.959933   39.684249
  30 C     6.0000    0    12.011   33.958379   29.177372   35.432365
  31 C     6.0000    0    12.011   36.811865   28.799426   35.130009
  32 C     6.0000    0    12.011   38.172468   28.402584   37.737831
  33 C     6.0000    0    12.011   36.093769   28.856118   39.722043
  34 C     6.0000    0    12.011   33.504844   29.536419   38.380338
  35 H     1.0000    0     1.008   32.748954   27.552207   34.752064
  36 H     1.0000    0     1.008   33.013516   30.783639   34.222940
  37 H     1.0000    0     1.008   37.851214   29.895467   33.807201
  38 H     1.0000    0     1.008   37.057529   27.004186   34.090659
  39 H     1.0000    0     1.008   39.873221   29.498625   38.002393
  40 H     1.0000    0     1.008   39.022845   26.569549   37.813420
  41 H     1.0000    0     1.008   36.641790   30.330104   40.950365
  42 H     1.0000    0     1.008   35.923694   27.136467   40.912571
  43 H     1.0000    0     1.008   33.183591   31.520632   38.739386
  44 H     1.0000    0     1.008   32.011961   28.308097   39.117331
  45 C     6.0000    0    12.011   31.104892   18.916159   33.202488
  46 C     6.0000    0    12.011   32.748954   21.146035   34.015070
  47 C     6.0000    0    12.011   33.674920   20.616912   36.906351
  48 C     6.0000    0    12.011   32.805646   18.027987   37.718934
  49 C     6.0000    0    12.011   30.972611   17.045330   35.489057
  50 H     1.0000    0     1.008   32.182036   17.839015   31.785194
  51 H     1.0000    0     1.008   29.158474   19.445282   32.654468
  52 H     1.0000    0     1.008   31.690707   22.771200   33.939481
  53 H     1.0000    0     1.008   34.374118   21.297214   32.692262
  54 H     1.0000    0     1.008   32.635570   21.977515   38.134673
  55 H     1.0000    0     1.008   35.696927   20.881474   37.114221
  56 H     1.0000    0     1.008   31.709605   18.103576   39.400790
  57 H     1.0000    0     1.008   34.411913   16.780768   38.077982
  58 H     1.0000    0     1.008   28.950604   16.761871   35.867002
  59 H     1.0000    0     1.008   31.841885   15.457960   34.695372
  60 C     6.0000    0    12.011   23.262529   28.648248   36.055975
  61 C     6.0000    0    12.011   26.153810   28.081330   36.339434
  62 C     6.0000    0    12.011   26.550652   25.454611   37.454372
  63 C     6.0000    0    12.011   23.886138   24.528645   38.248057
  64 C     6.0000    0    12.011   21.883029   26.304988   37.133119
  65 H     1.0000    0     1.008   22.563330   28.988399   34.109557
  66 H     1.0000    0     1.008   22.771200   30.292310   37.340988
  67 H     1.0000    0     1.008   27.060878   29.479728   37.567756
  68 H     1.0000    0     1.008   27.060878   28.062433   34.525296
  69 H     1.0000    0     1.008   27.684488   25.624686   39.136228
  70 H     1.0000    0     1.008   27.401029   24.018419   36.226050
  71 H     1.0000    0     1.008   23.829447   24.547542   40.326756
  72 H     1.0000    0     1.008   23.659371   22.544433   37.700036
  73 H     1.0000    0     1.008   20.484631   26.701830   38.607105
  74 H     1.0000    0     1.008   20.994857   25.341227   35.507954
  75 C     6.0000    0    12.011   36.717379   27.892358   49.113982
  76 C     6.0000    0    12.011   37.208708   28.969502   46.392777
  77 C     6.0000    0    12.011   40.005502   28.988399   46.184907
  78 C     6.0000    0    12.011   41.196030   28.553762   48.679345
  79 C     6.0000    0    12.011   39.211817   28.308097   50.758044
  80 H     1.0000    0     1.008   36.396125   25.889248   49.038393
  81 H     1.0000    0     1.008   35.262290   28.950604   50.039948
  82 H     1.0000    0     1.008   36.263845   30.783639   46.354982
  83 H     1.0000    0     1.008   36.244947   27.986844   44.805407
  84 H     1.0000    0     1.008   40.591317   30.934817   45.674681
  85 H     1.0000    0     1.008   40.648009   27.760077   44.692023
  86 H     1.0000    0     1.008   42.405454   30.141132   49.095085
  87 H     1.0000    0     1.008   42.329865   26.834111   48.641551
  88 H     1.0000    0     1.008   39.230715   30.103337   51.835188
  89 H     1.0000    0     1.008   39.325201   26.739625   52.080852

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.563201842374     0.00000000     0.00000000
 C      2   1   0     1.563137869799   105.68508948     0.00000000
 C      3   2   1     1.576324839619   106.36866035    23.02024367
 C      1   2   3     1.547578754054   106.39915493   333.83732735
 H      1   2   3     1.102859918575   115.45589731   205.65325928
 H      1   2   3     1.150043477439   106.06210673    90.01148756
 H      2   1   3     1.091833320613   108.50136000   238.94084962
 H      2   1   3     1.087290209650   114.02540530   109.75594969
 H      3   2   1     1.146996076715   118.34360216   247.51355941
 H      3   2   1     1.115750868250   105.58241299   131.63082484
 H      4   3   2     1.094394809929   105.18939143   231.15187919
 H      4   3   2     1.079305332147   120.41041149   113.01163844
 H      5   1   2     1.041921302210   114.54396518   142.53980710
 H      5   1   2     1.076893680917   100.49616517   262.36320509
 C      7   1   2     4.540374433899   168.51088726   258.59602006
 C     16   7   1     1.459931505243    33.29626065   299.37424098
 C     17  16   7     1.571909666616   107.73093981   148.15778655
 C     18  17  16     1.559262646253   106.66519119     6.18447919
 C     19  18  17     1.473431369287   105.26537024   349.02478763
 H     16   7   1     1.102270384252   108.28861251   200.69260666
 H     16   7   1     1.087152243248    81.24874264    96.15998078
 H     17  16   7     1.125433249909   109.59757424    32.37342845
 H     17  16   7     1.077125805094   118.91348536   274.31023676
 H     18  17  16     1.126499001331   111.96383739   251.38812906
 H     18  17  16     1.088944443027   116.23598991   129.42359908
 H     19  18  17     1.047520882847   105.97390684   225.74349929
 H     19  18  17     1.068082393825   115.76779132   109.02975952
 H     20  19  18     1.108196733437   109.34904505   237.89764062
 H     20  19  18     1.078007421125   102.95167409   133.67909029
 C      6   1   2     3.275759453928   115.01409451   197.03941346
 C     31   6   1     1.531567824159    67.68086253   226.11794803
 C     32  31   6     1.570636813525   112.18688277   100.38641622
 C     33  32  31     1.539512909982   104.52881456   353.61849552
 C     34  33  32     1.584487298782   110.34023687   359.64594542
 H     31   6   1     1.130840395458   152.74187592   124.15506325
 H     31   6   1     1.175627492023    60.57277752    83.12255793
 H     32  31   6     1.062497058819   120.52410324   320.90603714
 H     32  31   6     1.105395856696   106.26948201   215.27890225
 H     33  32  31     1.079814798935   115.09847438   226.43705004
 H     33  32  31     1.070046727952   110.29349140   117.28437636
 H     34  33  32     1.055935604097   109.80144829   237.97331468
 H     34  33  32     1.110450359089   108.48766557   122.35701152
 H     35  34  33     1.080509139249   106.14259100   251.40545417
 H     35  34  33     1.094851588116   109.23110213   128.52836920
 C     36  31   6     4.723790850578   153.53828825   121.30963825
 C     46  36  31     1.527808888572    25.71862281   355.21843331
 C     47  46  36     1.630766690854   107.61074750   122.21274935
 C     48  47  46     1.507779824775   109.38443387     5.02262384
 C     46  36  31     1.564960063388   119.07999346    63.32217726
 H     46  36  31     1.101044958210   121.58310620   293.48956761
 H     46  36  31     1.106074138564    88.40204852   173.94219596
 H     47  46  36     1.027034566117   108.98250378     2.80468749
 H     47  46  36     1.111755368775   108.59401189   243.34960067
 H     48  47  46     1.115078472575   106.72810154   251.15724100
 H     48  47  46     1.084711943329   111.67735909   130.75198035
 H     49  48  47     1.063061616276   111.77876121   235.83504203
 H     49  48  47     1.092794582710   111.16470221   115.64350376
 H     50  46  36     1.098817546274   105.70255994   100.15069684
 H     50  46  36     1.045753316992   100.24944228   217.82277290
 C     21  16   7     3.597193350377   120.70095189    93.99411701
 C     61  21  16     1.566333297865    87.80908155   301.12018303
 C     62  61  21     1.524565511875   110.25716545   158.42521793
 C     63  62  61     1.550677271388   105.52563804   351.68107176
 C     64  63  62     1.534698667491   109.29067571    11.61909147
 H     61  21  16     1.109143813939    84.91255602   184.28895589
 H     61  21  16     1.134416149391    46.50345137    59.06289834
 H     62  61  21     1.095673308975   110.81675494    37.63466706
 H     62  61  21     1.073359212939   110.66810998   275.40599261
 H     63  62  61     1.077125805094   108.68179496   236.04874587
 H     63  62  61     1.096631205100   117.32276298   112.41969112
 H     64  63  62     1.100454451579   107.01693757   251.22963348
 H     64  63  62     1.095901455424   109.30812073   137.23333223
 H     65  64  63     1.095490757606   108.07403718   224.13353367
 H     65  64  63     1.104807675571   108.07986332   104.14904776
 C     43  34  33     4.378584246078   118.66584321   124.35644160
 C     76  43  34     1.570382119103    30.69979700   339.14968738
 C     77  76  43     1.484115898439   103.62203012   242.99290916
 C     78  77  76     1.480607983229   110.92808414   347.89374804
 C     79  78  77     1.526237203059   111.28747587   357.92487759
 H     76  43  34     1.074290463515    81.82348169   179.92576281
 H     76  43  34     1.070794097854   115.61814699    66.29428224
 H     77  76  43     1.082589488218   105.20899782   119.68375987
 H     77  76  43     1.111800341788   116.55722944     8.90463122
 H     78  77  76     1.109008566243   107.64128161   234.69463002
 H     78  77  76     1.078053801997   111.39280431   117.61293153
 H     79  78  77     1.078702924813   108.25886809   238.01235431
 H     79  78  77     1.090183470797   110.33403757   118.68965002
 H     80  79  78     1.107925990308   106.95081880   255.48000718
 H     80  79  78     1.087428158547   119.40634590   131.48298804

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.954023374127     0.00000000     0.00000000
 C      2   1   0     2.953902483481   105.68508948     0.00000000
 C      3   2   1     2.978822244977   106.36866035    23.02024367
 C      1   2   3     2.924500015838   106.39915493   333.83732735
 H      1   2   3     2.084103210186   115.45589731   205.65325928
 H      1   2   3     2.173267214462   106.06210673    90.01148756
 H      2   1   3     2.063265959848   108.50136000   238.94084962
 H      2   1   3     2.054680724332   114.02540530   109.75594969
 H      3   2   1     2.167508461674   118.34360216   247.51355941
 H      3   2   1     2.108463574677   105.58241299   131.63082484
 H      4   3   2     2.068106473151   105.18939143   231.15187919
 H      4   3   2     2.039591492638   120.41041149   113.01163844
 H      5   1   2     1.968945914276   114.54396518   142.53980710
 H      5   1   2     2.035034132284   100.49616517   262.36320509
 C      7   1   2     8.580064225526   168.51088726   258.59602006
 C     16   7   1     2.758870719192    33.29626065   299.37424098
 C     17  16   7     2.970478777167   107.73093981   148.15778655
 C     18  17  16     2.946579372272   106.66519119     6.18447919
 C     19  18  17     2.784381765082   105.26537024   349.02478763
 H     16   7   1     2.082989151769   108.28861251   200.69260666
 H     16   7   1     2.054420005618    81.24874264    96.15998078
 H     17  16   7     2.126760624336   109.59757424    32.37342845
 H     17  16   7     2.035472783408   118.91348536   274.31023676
 H     18  17  16     2.128774602652   111.96383739   251.38812906
 H     18  17  16     2.057806772377   116.23598991   129.42359908
 H     19  18  17     1.979527588144   105.97390684   225.74349929
 H     19  18  17     2.018383212793   115.76779132   109.02975952
 H     20  19  18     2.094188328702   109.34904505   237.89764062
 H     20  19  18     2.037138796260   102.95167409   133.67909029
 C      6   1   2     6.190288248528   115.01409451   197.03941346
 C     31   6   1     2.894243743187    67.68086253   226.11794803
 C     32  31   6     2.968073433417   112.18688277   100.38641622
 C     33  32  31     2.909257779501   104.52881456   353.61849552
 C     34  33  32     2.994247057374   110.34023687   359.64594542
 H     31   6   1     2.136978648591   152.74187592   124.15506325
 H     31   6   1     2.221613995432    60.57277752    83.12255793
 H     32  31   6     2.007828459266   120.52410324   320.90603714
 H     32  31   6     2.088895438726   106.26948201   215.27890225
 H     33  32  31     2.040554245343   115.09847438   226.43705004
 H     33  32  31     2.022095266327   110.29349140   117.28437636
 H     34  33  32     1.995429106800   109.80144829   237.97331468
 H     34  33  32     2.098447063992   108.48766557   122.35701152
 H     35  34  33     2.041866358379   106.14259100   251.40545417
 H     35  34  33     2.068969658828   109.23110213   128.52836920
 C     36  31   6     8.926671021514   153.53828825   121.30963825
 C     46  36  31     2.887140384372    25.71862281   355.21843331
 C     47  46  36     3.081702434036   107.61074750   122.21274935
 C     48  47  46     2.849290939077   109.38443387     5.02262384
 C     46  36  31     2.957345930328   119.07999346    63.32217726
 H     46  36  31     2.080673432152   121.58310620   293.48956761
 H     46  36  31     2.090177205699    88.40204852   173.94219596
 H     47  46  36     1.940814060033   108.98250378     2.80468749
 H     47  46  36     2.100913174901   108.59401189   243.34960067
 H     48  47  46     2.107192930998   106.72810154   251.15724100
 H     48  47  46     2.049808507085   111.67735909   130.75198035
 H     49  48  47     2.008895318246   111.77876121   235.83504203
 H     49  48  47     2.065082481954   111.16470221   115.64350376
 H     50  46  36     2.076464233606   105.70255994   100.15069684
 H     50  46  36     1.976187372755   100.24944228   217.82277290
 C     21  16   7     6.797710282976   120.70095189    93.99411701
 C     61  21  16     2.959940967406    87.80908155   301.12018303
 C     62  61  21     2.881011290666   110.25716545   158.42521793
 C     63  62  61     2.930355365020   105.52563804   351.68107176
 C     64  63  62     2.900160179653   109.29067571    11.61909147
 H     61  21  16     2.095978051478    84.91255602   184.28895589
 H     61  21  16     2.143735844247    46.50345137    59.06289834
 H     62  61  21     2.070522486210   110.81675494    37.63466706
 H     62  61  21     2.028354955775   110.66810998   275.40599261
 H     63  62  61     2.035472783408   108.68179496   236.04874587
 H     63  62  61     2.072332647552   117.32276298   112.41969112
 H     64  63  62     2.079557536339   107.01693757   251.22963348
 H     64  63  62     2.070953620517   109.30812073   137.23333223
 H     65  64  63     2.070177514117   108.07403718   224.13353367
 H     65  64  63     2.087783937483   108.07986332   104.14904776
 C     43  34  33     8.274325079389   118.66584321   124.35644160
 C     76  43  34     2.967592130713    30.69979700   339.14968738
 C     77  76  43     2.804572599049   103.62203012   242.99290916
 C     78  77  76     2.797943599999   110.92808414   347.89374804
 C     79  78  77     2.884170329183   111.28747587   357.92487759
 H     76  43  34     2.030114764327    81.82348169   179.92576281
 H     76  43  34     2.023507590764   115.61814699    66.29428224
 H     77  76  43     2.045797648194   105.20899782   119.68375987
 H     77  76  43     2.100998161579   116.55722944     8.90463122
 H     78  77  76     2.095722470372   107.64128161   234.69463002
 H     78  77  76     2.037226443407   111.39280431   117.61293153
 H     79  78  77     2.038453107756   108.25886809   238.01235431
 H     79  78  77     2.060148195535   110.33403757   118.68965002
 H     80  79  78     2.093676698336   106.95081880   255.48000718
 H     80  79  78     2.054941409967   119.40634590   131.48298804

---------------------
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             ...     83977
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    151642
          la=0 lb=0:  29366 shell pairs
          la=1 lb=0:  26521 shell pairs
          la=1 lb=1:   6071 shell pairs
          la=2 lb=0:   9689 shell pairs
          la=2 lb=1:   4360 shell pairs
          la=2 lb=2:    794 shell pairs
          la=3 lb=0:   4389 shell pairs
          la=3 lb=1:   1972 shell pairs
          la=3 lb=2:    670 shell pairs
          la=3 lb=3:    145 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2975.808073428380 Eh

SHARK setup successfully completed in   3.2 seconds

Maximum memory used throughout the entire GTOINT-calculation: 119.7 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            ....   2975.8080734284 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.829e-05
Time for diagonalization                   ...    0.255 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.260 sec
Total time needed                          ...    0.525 sec

Time for model grid setup =    0.967 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.0 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46759
Total number of batches                      ...      785
Average number of points per batch           ...       59
Average number of grid points per atom       ...      520
UseSFitting                                  ... on

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

Total number of grid points                  ...    95078
Total number of batches                      ...     1526
Average number of points per batch           ...       62
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                  ...   204811
Total number of batches                      ...     3247
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2276
UseSFitting                                  ... on

Time for X-Grid setup             =    4.594 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4229780227   0.000000000000 0.03427823  0.00041916  0.2202650 0.7000
  1  -1170.0566511845  -0.633673161759 0.02555489  0.00033601  0.1638150 0.7000
                               ***Turning on DIIS***
  2  -1170.4312591745  -0.374607990027 0.01830632  0.00022341  0.1213245 0.7000
  3  -1174.7978625927  -4.366603418216 0.04565667  0.00048062  0.0892653 0.0000
  4  -1170.9801892455   3.817673347247 0.00433598  0.00008983  0.0085867 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  -1171.22399433  -0.2438050860  0.000919  0.000919  0.002014  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19826764   0.0257266914  0.000392  0.000495  0.002834  0.000037
  7  -1171.19839683  -0.0001291937  0.000127  0.000254  0.001168  0.000015
  8  -1171.19841680  -0.0000199701  0.000060  0.000040  0.000311  0.000004
  9  -1171.19841804  -0.0000012325  0.000014  0.000012  0.000053  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.488519919 Eh
New exchange energy                            =   -177.488347677 Eh
Exchange energy change after final integration =      0.000172242 Eh
Total energy after final integration           =  -1171.198245774 Eh
Final COS-X integration done in                =    42.584 sec

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

Total Energy       :        -1171.19824577 Eh          -31869.92450 eV

Components:
Nuclear Repulsion  :         2975.80807343 Eh           80975.85441 eV
Electronic Energy  :        -4147.00631920 Eh         -112845.77891 eV
One Electron Energy:        -7504.61097702 Eh         -204210.84656 eV
Two Electron Energy:         3357.60465782 Eh           91365.06765 eV
Max COSX asymmetry :            0.00000539 Eh               0.00015 eV

Virial components:
Potential Energy   :        -2341.60904915 Eh          -63718.42161 eV
Kinetic Energy     :         1170.41080338 Eh           31848.49711 eV
Virial Ratio       :            2.00067279


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

  Last Energy change         ...    2.0113e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.4425e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0309e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.7608e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.4719e-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     -11.228261      -305.5365 
   1   2.0000     -11.222201      -305.3716 
   2   2.0000     -11.221508      -305.3528 
   3   2.0000     -11.217298      -305.2382 
   4   2.0000     -11.215233      -305.1820 
   5   2.0000     -11.214890      -305.1727 
   6   2.0000     -11.214857      -305.1718 
   7   2.0000     -11.212935      -305.1195 
   8   2.0000     -11.211793      -305.0884 
   9   2.0000     -11.211769      -305.0877 
  10   2.0000     -11.211641      -305.0843 
  11   2.0000     -11.211072      -305.0688 
  12   2.0000     -11.209920      -305.0374 
  13   2.0000     -11.209473      -305.0253 
  14   2.0000     -11.208662      -305.0032 
  15   2.0000     -11.208206      -304.9908 
  16   2.0000     -11.207936      -304.9834 
  17   2.0000     -11.207873      -304.9817 
  18   2.0000     -11.207679      -304.9765 
  19   2.0000     -11.207291      -304.9659 
  20   2.0000     -11.207194      -304.9632 
  21   2.0000     -11.207070      -304.9599 
  22   2.0000     -11.206814      -304.9529 
  23   2.0000     -11.206324      -304.9396 
  24   2.0000     -11.204144      -304.8803 
  25   2.0000     -11.201604      -304.8111 
  26   2.0000     -11.200046      -304.7687 
  27   2.0000     -11.199711      -304.7596 
  28   2.0000     -11.198687      -304.7318 
  29   2.0000     -11.193276      -304.5845 
  30   2.0000      -1.118995       -30.4494 
  31   2.0000      -1.113816       -30.3085 
  32   2.0000      -1.104816       -30.0636 
  33   2.0000      -1.097700       -29.8699 
  34   2.0000      -1.094589       -29.7853 
  35   2.0000      -1.091172       -29.6923 
  36   2.0000      -0.981285       -26.7021 
  37   2.0000      -0.970133       -26.3987 
  38   2.0000      -0.964468       -26.2445 
  39   2.0000      -0.963440       -26.2165 
  40   2.0000      -0.959028       -26.0965 
  41   2.0000      -0.957692       -26.0601 
  42   2.0000      -0.954596       -25.9759 
  43   2.0000      -0.953830       -25.9550 
  44   2.0000      -0.953038       -25.9335 
  45   2.0000      -0.950172       -25.8555 
  46   2.0000      -0.947402       -25.7801 
  47   2.0000      -0.945208       -25.7204 
  48   2.0000      -0.779777       -21.2188 
  49   2.0000      -0.774109       -21.0646 
  50   2.0000      -0.773611       -21.0510 
  51   2.0000      -0.772439       -21.0191 
  52   2.0000      -0.770369       -20.9628 
  53   2.0000      -0.768933       -20.9237 
  54   2.0000      -0.768655       -20.9162 
  55   2.0000      -0.765624       -20.8337 
  56   2.0000      -0.762537       -20.7497 
  57   2.0000      -0.761441       -20.7199 
  58   2.0000      -0.759340       -20.6627 
  59   2.0000      -0.759198       -20.6588 
  60   2.0000      -0.663387       -18.0517 
  61   2.0000      -0.661427       -17.9984 
  62   2.0000      -0.659486       -17.9455 
  63   2.0000      -0.652595       -17.7580 
  64   2.0000      -0.652144       -17.7457 
  65   2.0000      -0.648899       -17.6574 
  66   2.0000      -0.642640       -17.4871 
  67   2.0000      -0.641970       -17.4689 
  68   2.0000      -0.634690       -17.2708 
  69   2.0000      -0.629344       -17.1253 
  70   2.0000      -0.625267       -17.0144 
  71   2.0000      -0.620714       -16.8905 
  72   2.0000      -0.585904       -15.9433 
  73   2.0000      -0.581622       -15.8267 
  74   2.0000      -0.580457       -15.7950 
  75   2.0000      -0.578293       -15.7362 
  76   2.0000      -0.578124       -15.7316 
  77   2.0000      -0.574191       -15.6245 
  78   2.0000      -0.570706       -15.5297 
  79   2.0000      -0.568769       -15.4770 
  80   2.0000      -0.563297       -15.3281 
  81   2.0000      -0.555260       -15.1094 
  82   2.0000      -0.553269       -15.0552 
  83   2.0000      -0.551138       -14.9972 
  84   2.0000      -0.502575       -13.6758 
  85   2.0000      -0.496554       -13.5119 
  86   2.0000      -0.492246       -13.3947 
  87   2.0000      -0.488172       -13.2838 
  88   2.0000      -0.483030       -13.1439 
  89   2.0000      -0.482176       -13.1207 
  90   2.0000      -0.478893       -13.0313 
  91   2.0000      -0.477505       -12.9936 
  92   2.0000      -0.473836       -12.8937 
  93   2.0000      -0.471966       -12.8429 
  94   2.0000      -0.470646       -12.8069 
  95   2.0000      -0.469672       -12.7804 
  96   2.0000      -0.469478       -12.7751 
  97   2.0000      -0.463976       -12.6254 
  98   2.0000      -0.463064       -12.6006 
  99   2.0000      -0.462681       -12.5902 
 100   2.0000      -0.462146       -12.5756 
 101   2.0000      -0.460926       -12.5424 
 102   2.0000      -0.459479       -12.5031 
 103   2.0000      -0.458196       -12.4681 
 104   2.0000      -0.456905       -12.4330 
 105   2.0000      -0.452663       -12.3176 
 106   2.0000      -0.450932       -12.2705 
 107   2.0000      -0.448796       -12.2124 
 108   2.0000      -0.447099       -12.1662 
 109   2.0000      -0.444013       -12.0822 
 110   2.0000      -0.442465       -12.0401 
 111   2.0000      -0.440392       -11.9837 
 112   2.0000      -0.439471       -11.9586 
 113   2.0000      -0.436585       -11.8801 
 114   2.0000      -0.435477       -11.8499 
 115   2.0000      -0.429099       -11.6764 
 116   2.0000      -0.426957       -11.6181 
 117   2.0000      -0.426074       -11.5941 
 118   2.0000      -0.423123       -11.5138 
 119   2.0000      -0.417232       -11.3535 
 120   0.0000       0.105871         2.8809 
 121   0.0000       0.113396         3.0857 
 122   0.0000       0.122279         3.3274 
 123   0.0000       0.129764         3.5311 
 124   0.0000       0.135743         3.6938 
 125   0.0000       0.140782         3.8309 
 126   0.0000       0.146587         3.9888 
 127   0.0000       0.149871         4.0782 
 128   0.0000       0.151267         4.1162 
 129   0.0000       0.157667         4.2903 
 130   0.0000       0.162488         4.4215 
 131   0.0000       0.166376         4.5273 
 132   0.0000       0.168952         4.5974 
 133   0.0000       0.171401         4.6641 
 134   0.0000       0.175035         4.7629 
 135   0.0000       0.179651         4.8886 
 136   0.0000       0.180272         4.9054 
 137   0.0000       0.182181         4.9574 
 138   0.0000       0.183848         5.0028 
 139   0.0000       0.187747         5.1088 
 140   0.0000       0.188409         5.1269 
 141   0.0000       0.192015         5.2250 
 142   0.0000       0.195743         5.3264 
 143   0.0000       0.198361         5.3977 
 144   0.0000       0.199954         5.4410 
 145   0.0000       0.201064         5.4712 
 146   0.0000       0.206225         5.6117 
 147   0.0000       0.207862         5.6562 
 148   0.0000       0.210455         5.7268 
 149   0.0000       0.213749         5.8164 
 150   0.0000       0.216959         5.9038 
 151   0.0000       0.217623         5.9218 
 152   0.0000       0.222219         6.0469 
 153   0.0000       0.223465         6.0808 
 154   0.0000       0.228064         6.2059 
 155   0.0000       0.233998         6.3674 
 156   0.0000       0.235959         6.4208 
 157   0.0000       0.236849         6.4450 
 158   0.0000       0.240909         6.5555 
 159   0.0000       0.247755         6.7418 
 160   0.0000       0.249108         6.7786 
 161   0.0000       0.251992         6.8571 
 162   0.0000       0.252951         6.8831 
 163   0.0000       0.255087         6.9413 
 164   0.0000       0.259427         7.0594 
 165   0.0000       0.261172         7.1068 
 166   0.0000       0.265538         7.2257 
 167   0.0000       0.266384         7.2487 
 168   0.0000       0.267082         7.2677 
 169   0.0000       0.274945         7.4816 
 170   0.0000       0.276119         7.5136 
 171   0.0000       0.277720         7.5571 
 172   0.0000       0.281366         7.6564 
 173   0.0000       0.282157         7.6779 
 174   0.0000       0.283932         7.7262 
 175   0.0000       0.284744         7.7483 
 176   0.0000       0.287397         7.8205 
 177   0.0000       0.289992         7.8911 
 178   0.0000       0.292002         7.9458 
 179   0.0000       0.297508         8.0956 
 180   0.0000       0.297974         8.1083 
 181   0.0000       0.298392         8.1197 
 182   0.0000       0.300518         8.1775 
 183   0.0000       0.302660         8.2358 
 184   0.0000       0.304929         8.2975 
 185   0.0000       0.306245         8.3334 
 186   0.0000       0.307982         8.3806 
 187   0.0000       0.315392         8.5823 
 188   0.0000       0.316039         8.5999 
 189   0.0000       0.319244         8.6871 
 190   0.0000       0.324411         8.8277 
 191   0.0000       0.328935         8.9508 
 192   0.0000       0.331223         9.0130 
 193   0.0000       0.332342         9.0435 
 194   0.0000       0.334859         9.1120 
 195   0.0000       0.336586         9.1590 
 196   0.0000       0.336782         9.1643 
 197   0.0000       0.339914         9.2495 
 198   0.0000       0.341916         9.3040 
 199   0.0000       0.345721         9.4075 
 200   0.0000       0.347826         9.4648 
 201   0.0000       0.350707         9.5432 
 202   0.0000       0.356540         9.7019 
 203   0.0000       0.357592         9.7306 
 204   0.0000       0.360850         9.8192 
 205   0.0000       0.361971         9.8497 
 206   0.0000       0.366316         9.9680 
 207   0.0000       0.369510        10.0549 
 208   0.0000       0.370871        10.0919 
 209   0.0000       0.374228        10.1833 
 210   0.0000       0.378489        10.2992 
 211   0.0000       0.379856        10.3364 
 212   0.0000       0.385907        10.5011 
 213   0.0000       0.388332        10.5670 
 214   0.0000       0.391886        10.6638 
 215   0.0000       0.395925        10.7737 
 216   0.0000       0.401004        10.9119 
 217   0.0000       0.402760        10.9597 
 218   0.0000       0.407281        11.0827 
 219   0.0000       0.410791        11.1782 
 220   0.0000       0.412365        11.2210 
 221   0.0000       0.416745        11.3402 
 222   0.0000       0.419438        11.4135 
 223   0.0000       0.426590        11.6081 
 224   0.0000       0.428589        11.6625 
 225   0.0000       0.430398        11.7117 
 226   0.0000       0.438873        11.9423 
 227   0.0000       0.441878        12.0241 
 228   0.0000       0.442506        12.0412 
 229   0.0000       0.444531        12.0963 
 230   0.0000       0.451866        12.2959 
 231   0.0000       0.453822        12.3491 
 232   0.0000       0.460668        12.5354 
 233   0.0000       0.464361        12.6359 
 234   0.0000       0.469076        12.7642 
 235   0.0000       0.470675        12.8077 
 236   0.0000       0.473426        12.8826 
 237   0.0000       0.482787        13.1373 
 238   0.0000       0.486043        13.2259 
 239   0.0000       0.490504        13.3473 
 240   0.0000       0.494068        13.4443 
 241   0.0000       0.497894        13.5484 
 242   0.0000       0.500251        13.6125 
 243   0.0000       0.503060        13.6890 
 244   0.0000       0.505241        13.7483 
 245   0.0000       0.507788        13.8176 
 246   0.0000       0.510865        13.9014 
 247   0.0000       0.514423        13.9982 
 248   0.0000       0.517911        14.0931 
 249   0.0000       0.520870        14.1736 
 250   0.0000       0.523045        14.2328 
 251   0.0000       0.525155        14.2902 
 252   0.0000       0.526170        14.3178 
 253   0.0000       0.532315        14.4850 
 254   0.0000       0.538349        14.6492 
 255   0.0000       0.539436        14.6788 
 256   0.0000       0.540572        14.7097 
 257   0.0000       0.542235        14.7550 
 258   0.0000       0.544217        14.8089 
 259   0.0000       0.546333        14.8665 
 260   0.0000       0.550777        14.9874 
 261   0.0000       0.551544        15.0083 
 262   0.0000       0.554838        15.0979 
 263   0.0000       0.558054        15.1854 
 264   0.0000       0.561363        15.2755 
 265   0.0000       0.563344        15.3294 
 266   0.0000       0.563764        15.3408 
 267   0.0000       0.567460        15.4414 
 268   0.0000       0.570025        15.5112 
 269   0.0000       0.572075        15.5670 
 270   0.0000       0.572931        15.5902 
 271   0.0000       0.573278        15.5997 
 272   0.0000       0.574539        15.6340 
 273   0.0000       0.577813        15.7231 
 274   0.0000       0.579275        15.7629 
 275   0.0000       0.581477        15.8228 
 276   0.0000       0.583229        15.8705 
 277   0.0000       0.583767        15.8851 
 278   0.0000       0.588636        16.0176 
 279   0.0000       0.591189        16.0871 
 280   0.0000       0.592435        16.1210 
 281   0.0000       0.594266        16.1708 
 282   0.0000       0.598043        16.2736 
 283   0.0000       0.601717        16.3736 
 284   0.0000       0.603348        16.4179 
 285   0.0000       0.604252        16.4425 
 286   0.0000       0.606950        16.5159 
 287   0.0000       0.607287        16.5251 
 288   0.0000       0.608487        16.5578 
 289   0.0000       0.611322        16.6349 
 290   0.0000       0.613685        16.6992 
 291   0.0000       0.615746        16.7553 
 292   0.0000       0.617885        16.8135 
 293   0.0000       0.620142        16.8749 
 294   0.0000       0.623125        16.9561 
 295   0.0000       0.624160        16.9843 
 296   0.0000       0.625349        17.0166 
 297   0.0000       0.629504        17.1297 
 298   0.0000       0.631922        17.1955 
 299   0.0000       0.632708        17.2169 
 300   0.0000       0.634555        17.2671 
 301   0.0000       0.636897        17.3309 
 302   0.0000       0.640462        17.4279 
 303   0.0000       0.642542        17.4844 
 304   0.0000       0.644388        17.5347 
 305   0.0000       0.646581        17.5944 
 306   0.0000       0.647489        17.6191 
 307   0.0000       0.649709        17.6795 
 308   0.0000       0.652393        17.7525 
 309   0.0000       0.654704        17.8154 
 310   0.0000       0.655561        17.8387 
 311   0.0000       0.658629        17.9222 
 312   0.0000       0.662404        18.0249 
 313   0.0000       0.665963        18.1218 
 314   0.0000       0.669001        18.2044 
 315   0.0000       0.671257        18.2658 
 316   0.0000       0.674384        18.3509 
 317   0.0000       0.677128        18.4256 
 318   0.0000       0.679100        18.4792 
 319   0.0000       0.683050        18.5867 
 320   0.0000       0.683734        18.6053 
 321   0.0000       0.686353        18.6766 
 322   0.0000       0.689458        18.7611 
 323   0.0000       0.692155        18.8345 
 324   0.0000       0.693938        18.8830 
 325   0.0000       0.694350        18.8942 
 326   0.0000       0.698711        19.0129 
 327   0.0000       0.700597        19.0642 
 328   0.0000       0.703680        19.1481 
 329   0.0000       0.706636        19.2285 
 330   0.0000       0.711554        19.3624 
 331   0.0000       0.712024        19.3752 
 332   0.0000       0.716705        19.5025 
 333   0.0000       0.719672        19.5833 
 334   0.0000       0.721686        19.6381 
 335   0.0000       0.726115        19.7586 
 336   0.0000       0.729293        19.8451 
 337   0.0000       0.732514        19.9327 
 338   0.0000       0.732934        19.9441 
 339   0.0000       0.741213        20.1694 
 340   0.0000       0.746025        20.3004 
 341   0.0000       0.746441        20.3117 
 342   0.0000       0.748253        20.3610 
 343   0.0000       0.749179        20.3862 
 344   0.0000       0.751382        20.4462 
 345   0.0000       0.752770        20.4839 
 346   0.0000       0.756316        20.5804 
 347   0.0000       0.761700        20.7269 
 348   0.0000       0.762994        20.7621 
 349   0.0000       0.767774        20.8922 
 350   0.0000       0.771708        20.9992 
 351   0.0000       0.774173        21.0663 
 352   0.0000       0.777861        21.1667 
 353   0.0000       0.781005        21.2522 
 354   0.0000       0.790448        21.5092 
 355   0.0000       0.793035        21.5796 
 356   0.0000       0.794204        21.6114 
 357   0.0000       0.801822        21.8187 
 358   0.0000       0.805917        21.9301 
 359   0.0000       0.806286        21.9402 
 360   0.0000       0.811163        22.0729 
 361   0.0000       0.817588        22.2477 
 362   0.0000       0.820674        22.3317 
 363   0.0000       0.829225        22.5644 
 364   0.0000       0.832379        22.6502 
 365   0.0000       0.835206        22.7271 
 366   0.0000       0.841557        22.8999 
 367   0.0000       0.846860        23.0442 
 368   0.0000       0.848434        23.0871 
 369   0.0000       0.858732        23.3673 
 370   0.0000       0.863416        23.4948 
 371   0.0000       0.863710        23.5027 
 372   0.0000       0.867436        23.6041 
 373   0.0000       0.871012        23.7014 
 374   0.0000       0.875129        23.8135 
 375   0.0000       0.880726        23.9658 
 376   0.0000       0.884525        24.0692 
 377   0.0000       0.890100        24.2209 
 378   0.0000       0.895564        24.3695 
 379   0.0000       0.904019        24.5996 
 380   0.0000       0.909496        24.7486 
 381   0.0000       0.912996        24.8439 
 382   0.0000       0.921691        25.0805 
 383   0.0000       0.931387        25.3443 
 384   0.0000       0.934119        25.4187 
 385   0.0000       0.942398        25.6440 
 386   0.0000       0.947875        25.7930 
 387   0.0000       0.952704        25.9244 
 388   0.0000       0.956327        26.0230 
 389   0.0000       0.965474        26.2719 
 390   0.0000       0.971163        26.4267 
 391   0.0000       0.978390        26.6234 
 392   0.0000       0.981425        26.7059 
 393   0.0000       0.990871        26.9630 
 394   0.0000       1.012763        27.5587 
 395   0.0000       1.015846        27.6426 
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 1054   0.0000       4.002975       108.9265 
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 1086   0.0000       4.190701       114.0348 
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 1089   0.0000       4.202166       114.3468 
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 1135   0.0000       4.421322       120.3103 
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 1137   0.0000       4.432621       120.6178 
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 1148   0.0000       4.520304       123.0037 
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 1195   0.0000       4.838142       131.6525 
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 1197   0.0000       4.845085       131.8415 
 1198   0.0000       4.851121       132.0057 
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 1206   0.0000       4.961717       135.0152 
 1207   0.0000       4.995705       135.9400 
 1208   0.0000       5.015687       136.4838 
 1209   0.0000       5.018255       136.5536 
 1210   0.0000       5.038171       137.0956 
 1211   0.0000       5.039703       137.1373 
 1212   0.0000       5.047604       137.3523 
 1213   0.0000       5.057431       137.6197 
 1214   0.0000       5.078897       138.2038 
 1215   0.0000       5.091010       138.5334 
 1216   0.0000       5.103936       138.8852 
 1217   0.0000       5.106263       138.9485 
 1218   0.0000       5.116053       139.2149 
 1219   0.0000       5.131355       139.6313 
 1220   0.0000       5.139377       139.8496 
 1221   0.0000       5.149602       140.1278 
 1222   0.0000       5.164223       140.5257 
 1223   0.0000       5.165817       140.5690 
 1224   0.0000       5.168277       140.6360 
 1225   0.0000       5.183070       141.0385 
 1226   0.0000       5.196402       141.4013 
 1227   0.0000       5.205637       141.6526 
 1228   0.0000       5.216357       141.9443 
 1229   0.0000       5.232642       142.3874 
 1230   0.0000       5.247878       142.8020 
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 1232   0.0000       5.255407       143.0069 
 1233   0.0000       5.257991       143.0772 
 1234   0.0000       5.267214       143.3282 
 1235   0.0000       5.271525       143.4455 
 1236   0.0000       5.277570       143.6100 
 1237   0.0000       5.283901       143.7823 
 1238   0.0000       5.296846       144.1345 
 1239   0.0000       5.308457       144.4505 
 1240   0.0000       5.310967       144.5188 
 1241   0.0000       5.313626       144.5911 
 1242   0.0000       5.319489       144.7506 
 1243   0.0000       5.344790       145.4391 
 1244   0.0000       5.345044       145.4460 
 1245   0.0000       5.352406       145.6464 
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 1247   0.0000       5.377334       146.3247 
 1248   0.0000       5.386196       146.5658 
 1249   0.0000       5.393333       146.7601 
 1250   0.0000       5.397609       146.8764 
 1251   0.0000       5.401569       146.9842 
 1252   0.0000       5.413918       147.3202 
 1253   0.0000       5.419926       147.4837 
 1254   0.0000       5.421114       147.5160 
 1255   0.0000       5.432896       147.8366 
 1256   0.0000       5.440445       148.0420 
 1257   0.0000       5.446278       148.2007 
 1258   0.0000       5.491307       149.4261 
 1259   0.0000       5.500251       149.6694 
 1260   0.0000      23.267162       633.1317 
 1261   0.0000      23.278588       633.4426 
 1262   0.0000      23.297975       633.9701 
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 1264   0.0000      23.358662       635.6215 
 1265   0.0000      23.378229       636.1539 
 1266   0.0000      23.528823       640.2518 
 1267   0.0000      23.539647       640.5464 
 1268   0.0000      23.554506       640.9507 
 1269   0.0000      23.562336       641.1638 
 1270   0.0000      23.571364       641.4094 
 1271   0.0000      23.584285       641.7610 
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 1280   0.0000      23.669486       644.0794 
 1281   0.0000      23.688647       644.6008 
 1282   0.0000      23.704332       645.0277 
 1283   0.0000      23.709848       645.1778 
 1284   0.0000      23.725252       645.5969 
 1285   0.0000      23.728534       645.6862 
 1286   0.0000      23.752639       646.3422 
 1287   0.0000      23.776405       646.9889 
 1288   0.0000      23.796306       647.5304 
 1289   0.0000      23.838209       648.6706 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.196729
   1 C :   -0.118996
   2 C :   -0.199392
   3 C :   -0.159839
   4 C :   -0.167100
   5 H :    0.097438
   6 H :    0.059741
   7 H :    0.086267
   8 H :    0.085874
   9 H :    0.106203
  10 H :    0.072112
  11 H :    0.075025
  12 H :    0.100614
  13 H :    0.087360
  14 H :    0.066179
  15 C :   -0.118930
  16 C :   -0.198791
  17 C :   -0.207123
  18 C :   -0.128924
  19 C :   -0.185283
  20 H :    0.087302
  21 H :    0.086931
  22 H :    0.080841
  23 H :    0.101293
  24 H :    0.083040
  25 H :    0.091428
  26 H :    0.078936
  27 H :    0.073441
  28 H :    0.089249
  29 H :    0.074686
  30 C :   -0.229072
  31 C :   -0.140953
  32 C :   -0.200374
  33 C :   -0.184865
  34 C :   -0.127380
  35 H :    0.084955
  36 H :    0.096161
  37 H :    0.102612
  38 H :    0.082704
  39 H :    0.086928
  40 H :    0.087196
  41 H :    0.099609
  42 H :    0.084225
  43 H :    0.083135
  44 H :    0.084067
  45 C :   -0.141480
  46 C :   -0.183967
  47 C :   -0.169159
  48 C :   -0.152390
  49 C :   -0.176643
  50 H :    0.074660
  51 H :    0.084706
  52 H :    0.076654
  53 H :    0.089303
  54 H :    0.076467
  55 H :    0.088841
  56 H :    0.079845
  57 H :    0.087112
  58 H :    0.092933
  59 H :    0.073574
  60 C :   -0.159521
  61 C :   -0.106585
  62 C :   -0.168197
  63 C :   -0.182591
  64 C :   -0.144969
  65 H :    0.096610
  66 H :    0.069595
  67 H :    0.034655
  68 H :    0.084020
  69 H :    0.075191
  70 H :    0.071352
  71 H :    0.076990
  72 H :    0.081946
  73 H :    0.088053
  74 H :    0.075308
  75 C :   -0.105807
  76 C :   -0.213201
  77 C :   -0.162036
  78 C :   -0.106601
  79 C :   -0.201082
  80 H :    0.079741
  81 H :    0.077572
  82 H :    0.074041
  83 H :    0.080640
  84 H :    0.067910
  85 H :    0.086841
  86 H :    0.075532
  87 H :    0.074627
  88 H :    0.078074
  89 H :    0.089636
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.244391
   1 C :   -0.237808
   2 C :   -0.241239
   3 C :   -0.232538
   4 C :   -0.241534
   5 H :    0.119551
   6 H :    0.125718
   7 H :    0.120549
   8 H :    0.124084
   9 H :    0.121025
  10 H :    0.124085
  11 H :    0.120777
  12 H :    0.115908
  13 H :    0.109932
  14 H :    0.124934
  15 C :   -0.248396
  16 C :   -0.256607
  17 C :   -0.226384
  18 C :   -0.251550
  19 C :   -0.254372
  20 H :    0.131340
  21 H :    0.127326
  22 H :    0.129420
  23 H :    0.119029
  24 H :    0.123988
  25 H :    0.112337
  26 H :    0.114596
  27 H :    0.114972
  28 H :    0.125324
  29 H :    0.124996
  30 C :   -0.244501
  31 C :   -0.247426
  32 C :   -0.233437
  33 C :   -0.235746
  34 C :   -0.220246
  35 H :    0.121153
  36 H :    0.124941
  37 H :    0.111186
  38 H :    0.128866
  39 H :    0.113499
  40 H :    0.113936
  41 H :    0.112155
  42 H :    0.119427
  43 H :    0.118714
  44 H :    0.116451
  45 C :   -0.250214
  46 C :   -0.229717
  47 C :   -0.233202
  48 C :   -0.238822
  49 C :   -0.223221
  50 H :    0.125790
  51 H :    0.119585
  52 H :    0.100146
  53 H :    0.120995
  54 H :    0.125904
  55 H :    0.115036
  56 H :    0.115329
  57 H :    0.118365
  58 H :    0.117304
  59 H :    0.113651
  60 C :   -0.232568
  61 C :   -0.240872
  62 C :   -0.245423
  63 C :   -0.244008
  64 C :   -0.245990
  65 H :    0.122425
  66 H :    0.128182
  67 H :    0.127336
  68 H :    0.120938
  69 H :    0.118345
  70 H :    0.119393
  71 H :    0.120598
  72 H :    0.117992
  73 H :    0.121284
  74 H :    0.124545
  75 C :   -0.217363
  76 C :   -0.252211
  77 C :   -0.266630
  78 C :   -0.257260
  79 C :   -0.227181
  80 H :    0.116045
  81 H :    0.113969
  82 H :    0.119585
  83 H :    0.123759
  84 H :    0.134790
  85 H :    0.124095
  86 H :    0.123710
  87 H :    0.125186
  88 H :    0.119564
  89 H :    0.116790

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.793024  s :     2.793024
      pz      :     1.008693  p :     3.019846
      px      :     1.008747
      py      :     1.002406
      dz2     :     0.087695  d :     0.393675
      dxz     :     0.049372
      dyz     :     0.114577
      dx2y2   :     0.101496
      dxy     :     0.040535
      f0      :     0.006675  f :     0.037846
      f+1     :     0.006153
      f-1     :     0.006987
      f+2     :     0.003880
      f-2     :     0.005078
      f+3     :     0.005584
      f-3     :     0.003489
  1 C s       :     2.787368  s :     2.787368
      pz      :     1.005745  p :     3.028350
      px      :     1.021175
      py      :     1.001430
      dz2     :     0.062475  d :     0.384053
      dxz     :     0.081585
      dyz     :     0.095092
      dx2y2   :     0.086291
      dxy     :     0.058610
      f0      :     0.007939  f :     0.038037
      f+1     :     0.002677
      f-1     :     0.007365
      f+2     :     0.004765
      f-2     :     0.005476
      f+3     :     0.005583
      f-3     :     0.004232
  2 C s       :     2.802184  s :     2.802184
      pz      :     1.003540  p :     3.023390
      px      :     1.024451
      py      :     0.995399
      dz2     :     0.103524  d :     0.378655
      dxz     :     0.052476
      dyz     :     0.092185
      dx2y2   :     0.029800
      dxy     :     0.100670
      f0      :     0.005943  f :     0.037010
      f+1     :     0.006838
      f-1     :     0.006576
      f+2     :     0.006941
      f-2     :     0.004513
      f+3     :     0.002097
      f-3     :     0.004103
  3 C s       :     2.782123  s :     2.782123
      pz      :     1.000062  p :     3.031531
      px      :     1.030813
      py      :     1.000656
      dz2     :     0.055002  d :     0.380881
      dxz     :     0.095725
      dyz     :     0.092006
      dx2y2   :     0.081566
      dxy     :     0.056582
      f0      :     0.005837  f :     0.038002
      f+1     :     0.002573
      f-1     :     0.008202
      f+2     :     0.005575
      f-2     :     0.005848
      f+3     :     0.006783
      f-3     :     0.003184
  4 C s       :     2.767458  s :     2.767458
      pz      :     1.006424  p :     3.040711
      px      :     1.027715
      py      :     1.006572
      dz2     :     0.092020  d :     0.393284
      dxz     :     0.067015
      dyz     :     0.098839
      dx2y2   :     0.048191
      dxy     :     0.087220
      f0      :     0.007539  f :     0.040082
      f+1     :     0.004294
      f-1     :     0.009340
      f+2     :     0.005226
      f-2     :     0.004908
      f+3     :     0.003080
      f-3     :     0.005695
  5 H s       :     0.822134  s :     0.822134
      pz      :     0.020432  p :     0.058315
      px      :     0.013590
      py      :     0.024292
  6 H s       :     0.824151  s :     0.824151
      pz      :     0.009791  p :     0.050131
      px      :     0.030543
      py      :     0.009797
  7 H s       :     0.820589  s :     0.820589
      pz      :     0.020383  p :     0.058862
      px      :     0.023358
      py      :     0.015120
  8 H s       :     0.815790  s :     0.815790
      pz      :     0.015096  p :     0.060126
      px      :     0.032296
      py      :     0.012734
  9 H s       :     0.826905  s :     0.826905
      pz      :     0.009520  p :     0.052069
      px      :     0.020226
      py      :     0.022323
 10 H s       :     0.820052  s :     0.820052
      pz      :     0.012161  p :     0.055864
      px      :     0.028302
      py      :     0.015400
 11 H s       :     0.820580  s :     0.820580
      pz      :     0.021947  p :     0.058643
      px      :     0.023141
      py      :     0.013555
 12 H s       :     0.822338  s :     0.822338
      pz      :     0.018566  p :     0.061754
      px      :     0.030464
      py      :     0.012724
 13 H s       :     0.822653  s :     0.822653
      pz      :     0.022648  p :     0.067415
      px      :     0.023902
      py      :     0.020865
 14 H s       :     0.813605  s :     0.813605
      pz      :     0.015205  p :     0.061462
      px      :     0.028484
      py      :     0.017773
 15 C s       :     2.752327  s :     2.752327
      pz      :     0.991205  p :     3.020558
      px      :     1.020114
      py      :     1.009239
      dz2     :     0.080460  d :     0.429006
      dxz     :     0.115708
      dyz     :     0.063135
      dx2y2   :     0.100217
      dxy     :     0.069485
      f0      :     0.007157  f :     0.046505
      f+1     :     0.007314
      f-1     :     0.005594
      f+2     :     0.003888
      f-2     :     0.009061
      f+3     :     0.007454
      f-3     :     0.006038
 16 C s       :     2.763557  s :     2.763557
      pz      :     0.996006  p :     3.030557
      px      :     1.017908
      py      :     1.016643
      dz2     :     0.083512  d :     0.418363
      dxz     :     0.079785
      dyz     :     0.087757
      dx2y2   :     0.061310
      dxy     :     0.105998
      f0      :     0.007217  f :     0.044129
      f+1     :     0.008349
      f-1     :     0.004565
      f+2     :     0.006233
      f-2     :     0.004771
      f+3     :     0.008051
      f-3     :     0.004944
 17 C s       :     2.787964  s :     2.787964
      pz      :     0.995656  p :     3.021175
      px      :     1.005049
      py      :     1.020470
      dz2     :     0.085864  d :     0.379487
      dxz     :     0.100447
      dyz     :     0.058962
      dx2y2   :     0.068137
      dxy     :     0.066077
      f0      :     0.005353  f :     0.037759
      f+1     :     0.007518
      f-1     :     0.005168
      f+2     :     0.003748
      f-2     :     0.007155
      f+3     :     0.003404
      f-3     :     0.005413
 18 C s       :     2.750841  s :     2.750841
      pz      :     1.010519  p :     3.031004
      px      :     0.997089
      py      :     1.023396
      dz2     :     0.112374  d :     0.423963
      dxz     :     0.073492
      dyz     :     0.054862
      dx2y2   :     0.083305
      dxy     :     0.099930
      f0      :     0.004662  f :     0.045742
      f+1     :     0.006848
      f-1     :     0.007309
      f+2     :     0.009572
      f-2     :     0.004622
      f+3     :     0.008015
      f-3     :     0.004714
 19 C s       :     2.753075  s :     2.753075
      pz      :     1.009880  p :     3.020911
      px      :     0.993033
      py      :     1.017999
      dz2     :     0.100795  d :     0.434073
      dxz     :     0.083801
      dyz     :     0.096536
      dx2y2   :     0.081328
      dxy     :     0.071612
      f0      :     0.009372  f :     0.046312
      f+1     :     0.007115
      f-1     :     0.005566
      f+2     :     0.007886
      f-2     :     0.006474
      f+3     :     0.003357
      f-3     :     0.006542
 20 H s       :     0.812990  s :     0.812990
      pz      :     0.023481  p :     0.055670
      px      :     0.016275
      py      :     0.015914
 21 H s       :     0.814836  s :     0.814836
      pz      :     0.013305  p :     0.057838
      px      :     0.012339
      py      :     0.032194
 22 H s       :     0.818039  s :     0.818039
      pz      :     0.011122  p :     0.052541
      px      :     0.021105
      py      :     0.020314
 23 H s       :     0.819280  s :     0.819280
      pz      :     0.022707  p :     0.061691
      px      :     0.014757
      py      :     0.024227
 24 H s       :     0.822423  s :     0.822423
      pz      :     0.019055  p :     0.053589
      px      :     0.018383
      py      :     0.016151
 25 H s       :     0.827133  s :     0.827133
      pz      :     0.012182  p :     0.060530
      px      :     0.014355
      py      :     0.033993
 26 H s       :     0.820078  s :     0.820078
      pz      :     0.032036  p :     0.065326
      px      :     0.015884
      py      :     0.017406
 27 H s       :     0.823552  s :     0.823552
      pz      :     0.013883  p :     0.061476
      px      :     0.020070
      py      :     0.027523
 28 H s       :     0.818589  s :     0.818589
      pz      :     0.016764  p :     0.056087
      px      :     0.014417
      py      :     0.024905
 29 H s       :     0.814372  s :     0.814372
      pz      :     0.013541  p :     0.060632
      px      :     0.028424
      py      :     0.018666
 30 C s       :     2.799143  s :     2.799143
      pz      :     0.991789  p :     3.024018
      px      :     1.008164
      py      :     1.024066
      dz2     :     0.079425  d :     0.384508
      dxz     :     0.088526
      dyz     :     0.072114
      dx2y2   :     0.049606
      dxy     :     0.094837
      f0      :     0.007756  f :     0.036833
      f+1     :     0.007127
      f-1     :     0.003775
      f+2     :     0.004018
      f-2     :     0.004959
      f+3     :     0.005105
      f-3     :     0.004093
 31 C s       :     2.772223  s :     2.772223
      pz      :     0.988364  p :     3.041580
      px      :     1.007455
      py      :     1.045760
      dz2     :     0.066115  d :     0.395036
      dxz     :     0.108936
      dyz     :     0.085059
      dx2y2   :     0.070538
      dxy     :     0.064389
      f0      :     0.007974  f :     0.038587
      f+1     :     0.005834
      f-1     :     0.002853
      f+2     :     0.006584
      f-2     :     0.005445
      f+3     :     0.003826
      f-3     :     0.006069
 32 C s       :     2.771174  s :     2.771174
      pz      :     0.996407  p :     3.035980
      px      :     0.997754
      py      :     1.041819
      dz2     :     0.101552  d :     0.387431
      dxz     :     0.088520
      dyz     :     0.056539
      dx2y2   :     0.049514
      dxy     :     0.091305
      f0      :     0.005135  f :     0.038852
      f+1     :     0.007727
      f-1     :     0.007467
      f+2     :     0.006390
      f-2     :     0.005612
      f+3     :     0.003268
      f-3     :     0.003254
 33 C s       :     2.777246  s :     2.777246
      pz      :     1.007011  p :     3.035336
      px      :     1.001728
      py      :     1.026597
      dz2     :     0.054035  d :     0.384768
      dxz     :     0.092055
      dyz     :     0.099437
      dx2y2   :     0.080677
      dxy     :     0.058564
      f0      :     0.006535  f :     0.038397
      f+1     :     0.008946
      f-1     :     0.001890
      f+2     :     0.005626
      f-2     :     0.004953
      f+3     :     0.004902
      f-3     :     0.005545
 34 C s       :     2.791831  s :     2.791831
      pz      :     0.994415  p :     3.033829
      px      :     1.007921
      py      :     1.031493
      dz2     :     0.092444  d :     0.359135
      dxz     :     0.088602
      dyz     :     0.057052
      dx2y2   :     0.062133
      dxy     :     0.058903
      f0      :     0.005302  f :     0.035450
      f+1     :     0.007655
      f-1     :     0.006030
      f+2     :     0.004324
      f-2     :     0.004980
      f+3     :     0.002631
      f-3     :     0.004528
 35 H s       :     0.824572  s :     0.824572
      pz      :     0.012919  p :     0.054275
      px      :     0.016804
      py      :     0.024552
 36 H s       :     0.827133  s :     0.827133
      pz      :     0.014742  p :     0.047926
      px      :     0.011974
      py      :     0.021210
 37 H s       :     0.822591  s :     0.822591
      pz      :     0.024099  p :     0.066223
      px      :     0.018837
      py      :     0.023287
 38 H s       :     0.813731  s :     0.813731
      pz      :     0.016988  p :     0.057403
      px      :     0.012204
      py      :     0.028211
 39 H s       :     0.824781  s :     0.824781
      pz      :     0.012884  p :     0.061720
      px      :     0.027484
      py      :     0.021352
 40 H s       :     0.823053  s :     0.823053
      pz      :     0.013254  p :     0.063012
      px      :     0.017360
      py      :     0.032398
 41 H s       :     0.822255  s :     0.822255
      pz      :     0.022381  p :     0.065590
      px      :     0.016152
      py      :     0.027056
 42 H s       :     0.824593  s :     0.824593
      pz      :     0.018203  p :     0.055981
      px      :     0.011425
      py      :     0.026353
 43 H s       :     0.819260  s :     0.819260
      pz      :     0.013726  p :     0.062026
      px      :     0.013360
      py      :     0.034940
 44 H s       :     0.824607  s :     0.824607
      pz      :     0.014773  p :     0.058942
      px      :     0.023716
      py      :     0.020453
 45 C s       :     2.784947  s :     2.784947
      pz      :     1.007141  p :     3.028806
      px      :     1.010545
      py      :     1.011119
      dz2     :     0.064265  d :     0.394865
      dxz     :     0.068994
      dyz     :     0.101277
      dx2y2   :     0.084461
      dxy     :     0.075869
      f0      :     0.006103  f :     0.041595
      f+1     :     0.004255
      f-1     :     0.007097
      f+2     :     0.003759
      f-2     :     0.008514
      f+3     :     0.003826
      f-3     :     0.008042
 46 C s       :     2.784517  s :     2.784517
      pz      :     0.981552  p :     3.037402
      px      :     1.023488
      py      :     1.032362
      dz2     :     0.080797  d :     0.370685
      dxz     :     0.091381
      dyz     :     0.059607
      dx2y2   :     0.063506
      dxy     :     0.075395
      f0      :     0.005513  f :     0.037114
      f+1     :     0.003727
      f-1     :     0.007876
      f+2     :     0.006254
      f-2     :     0.003652
      f+3     :     0.006139
      f-3     :     0.003952
 47 C s       :     2.790835  s :     2.790835
      pz      :     0.983838  p :     3.026818
      px      :     1.018197
      py      :     1.024783
      dz2     :     0.082668  d :     0.377799
      dxz     :     0.050311
      dyz     :     0.099473
      dx2y2   :     0.081210
      dxy     :     0.064137
      f0      :     0.005291  f :     0.037749
      f+1     :     0.005520
      f-1     :     0.005898
      f+2     :     0.003366
      f-2     :     0.007798
      f+3     :     0.006227
      f-3     :     0.003650
 48 C s       :     2.780419  s :     2.780419
      pz      :     1.001967  p :     3.036612
      px      :     1.011448
      py      :     1.023197
      dz2     :     0.075425  d :     0.382792
      dxz     :     0.079468
      dyz     :     0.067010
      dx2y2   :     0.063692
      dxy     :     0.097197
      f0      :     0.004028  f :     0.039000
      f+1     :     0.006118
      f-1     :     0.005975
      f+2     :     0.008023
      f-2     :     0.003439
      f+3     :     0.003709
      f-3     :     0.007708
 49 C s       :     2.792282  s :     2.792282
      pz      :     0.993596  p :     3.032267
      px      :     1.012127
      py      :     1.026544
      dz2     :     0.087881  d :     0.362219
      dxz     :     0.070182
      dyz     :     0.083104
      dx2y2   :     0.072905
      dxy     :     0.048146
      f0      :     0.007848  f :     0.036452
      f+1     :     0.004603
      f-1     :     0.004971
      f+2     :     0.004453
      f-2     :     0.007449
      f+3     :     0.005196
      f-3     :     0.001933
 50 H s       :     0.816936  s :     0.816936
      pz      :     0.021454  p :     0.057274
      px      :     0.017553
      py      :     0.018267
 51 H s       :     0.823925  s :     0.823925
      pz      :     0.012906  p :     0.056490
      px      :     0.030731
      py      :     0.012853
 52 H s       :     0.829143  s :     0.829143
      pz      :     0.015968  p :     0.070711
      px      :     0.023335
      py      :     0.031408
 53 H s       :     0.823433  s :     0.823433
      pz      :     0.019991  p :     0.055573
      px      :     0.023975
      py      :     0.011607
 54 H s       :     0.818710  s :     0.818710
      pz      :     0.018710  p :     0.055386
      px      :     0.016688
      py      :     0.019988
 55 H s       :     0.824714  s :     0.824714
      pz      :     0.012810  p :     0.060250
      px      :     0.034694
      py      :     0.012747
 56 H s       :     0.821007  s :     0.821007
      pz      :     0.028767  p :     0.063664
      px      :     0.021093
      py      :     0.013804
 57 H s       :     0.823097  s :     0.823097
      pz      :     0.012944  p :     0.058538
      px      :     0.025664
      py      :     0.019929
 58 H s       :     0.823911  s :     0.823911
      pz      :     0.012155  p :     0.058785
      px      :     0.033455
      py      :     0.013176
 59 H s       :     0.817996  s :     0.817996
      pz      :     0.020140  p :     0.068353
      px      :     0.019102
      py      :     0.029111
 60 C s       :     2.792853  s :     2.792853
      pz      :     1.014765  p :     3.022563
      px      :     1.000073
      py      :     1.007724
      dz2     :     0.061366  d :     0.378704
      dxz     :     0.070811
      dyz     :     0.068922
      dx2y2   :     0.094018
      dxy     :     0.083587
      f0      :     0.003994  f :     0.038449
      f+1     :     0.004146
      f-1     :     0.003129
      f+2     :     0.007140
      f-2     :     0.005181
      f+3     :     0.006417
      f-3     :     0.008441
 61 C s       :     2.772551  s :     2.772551
      pz      :     1.023570  p :     3.033635
      px      :     0.996392
      py      :     1.013673
      dz2     :     0.055212  d :     0.394218
      dxz     :     0.080826
      dyz     :     0.067940
      dx2y2   :     0.091862
      dxy     :     0.098378
      f0      :     0.003890  f :     0.040468
      f+1     :     0.005183
      f-1     :     0.004747
      f+2     :     0.005143
      f-2     :     0.005533
      f+3     :     0.008759
      f-3     :     0.007213
 62 C s       :     2.772657  s :     2.772657
      pz      :     1.018291  p :     3.031405
      px      :     1.003848
      py      :     1.009266
      dz2     :     0.048709  d :     0.399570
      dxz     :     0.093772
      dyz     :     0.077484
      dx2y2   :     0.089602
      dxy     :     0.090003
      f0      :     0.003099  f :     0.041790
      f+1     :     0.006304
      f-1     :     0.006176
      f+2     :     0.004808
      f-2     :     0.004411
      f+3     :     0.010328
      f-3     :     0.006666
 63 C s       :     2.779120  s :     2.779120
      pz      :     1.014147  p :     3.021949
      px      :     1.004664
      py      :     1.003139
      dz2     :     0.104547  d :     0.402416
      dxz     :     0.068667
      dyz     :     0.030453
      dx2y2   :     0.116004
      dxy     :     0.082744
      f0      :     0.005950  f :     0.040523
      f+1     :     0.004072
      f-1     :     0.002131
      f+2     :     0.006954
      f-2     :     0.006627
      f+3     :     0.006985
      f-3     :     0.007804
 64 C s       :     2.780635  s :     2.780635
      pz      :     1.012844  p :     3.027287
      px      :     1.003956
      py      :     1.010487
      dz2     :     0.045729  d :     0.397391
      dxz     :     0.101026
      dyz     :     0.080003
      dx2y2   :     0.080931
      dxy     :     0.089702
      f0      :     0.002702  f :     0.040677
      f+1     :     0.005289
      f-1     :     0.008167
      f+2     :     0.003871
      f-2     :     0.005076
      f+3     :     0.006791
      f-3     :     0.008779
 65 H s       :     0.821107  s :     0.821107
      pz      :     0.030961  p :     0.056468
      px      :     0.013606
      py      :     0.011900
 66 H s       :     0.819420  s :     0.819420
      pz      :     0.018488  p :     0.052398
      px      :     0.011349
      py      :     0.022561
 67 H s       :     0.813729  s :     0.813729
      pz      :     0.020565  p :     0.058935
      px      :     0.016165
      py      :     0.022204
 68 H s       :     0.817234  s :     0.817234
      pz      :     0.030436  p :     0.061828
      px      :     0.017389
      py      :     0.014003
 69 H s       :     0.820930  s :     0.820930
      pz      :     0.028232  p :     0.060725
      px      :     0.019269
      py      :     0.013224
 70 H s       :     0.822873  s :     0.822873
      pz      :     0.019688  p :     0.057734
      px      :     0.015724
      py      :     0.022322
 71 H s       :     0.822297  s :     0.822297
      pz      :     0.032870  p :     0.057105
      px      :     0.012119
      py      :     0.012116
 72 H s       :     0.824086  s :     0.824086
      pz      :     0.013974  p :     0.057921
      px      :     0.012253
      py      :     0.031694
 73 H s       :     0.820736  s :     0.820736
      pz      :     0.023692  p :     0.057980
      px      :     0.021780
      py      :     0.012508
 74 H s       :     0.819221  s :     0.819221
      pz      :     0.024558  p :     0.056233
      px      :     0.015061
      py      :     0.016615
 75 C s       :     2.786978  s :     2.786978
      pz      :     0.992484  p :     3.020258
      px      :     1.000266
      py      :     1.027508
      dz2     :     0.091437  d :     0.373672
      dxz     :     0.101825
      dyz     :     0.058122
      dx2y2   :     0.075410
      dxy     :     0.046879
      f0      :     0.005997  f :     0.036455
      f+1     :     0.006919
      f-1     :     0.005319
      f+2     :     0.004410
      f-2     :     0.006833
      f+3     :     0.002427
      f-3     :     0.004550
 76 C s       :     2.768622  s :     2.768622
      pz      :     0.993247  p :     3.033635
      px      :     1.016396
      py      :     1.023991
      dz2     :     0.090083  d :     0.407546
      dxz     :     0.101400
      dyz     :     0.054455
      dx2y2   :     0.066066
      dxy     :     0.095543
      f0      :     0.007620  f :     0.042408
      f+1     :     0.007873
      f-1     :     0.005276
      f+2     :     0.005972
      f-2     :     0.003829
      f+3     :     0.005953
      f-3     :     0.005886
 77 C s       :     2.749966  s :     2.749966
      pz      :     1.005912  p :     3.021836
      px      :     1.017498
      py      :     0.998426
      dz2     :     0.085855  d :     0.446220
      dxz     :     0.116783
      dyz     :     0.083741
      dx2y2   :     0.082411
      dxy     :     0.077431
      f0      :     0.009800  f :     0.048607
      f+1     :     0.007794
      f-1     :     0.005246
      f+2     :     0.006951
      f-2     :     0.005966
      f+3     :     0.004765
      f-3     :     0.008085
 78 C s       :     2.756364  s :     2.756364
      pz      :     1.016007  p :     3.019889
      px      :     0.997014
      py      :     1.006868
      dz2     :     0.126139  d :     0.434831
      dxz     :     0.101483
      dyz     :     0.070306
      dx2y2   :     0.032906
      dxy     :     0.103997
      f0      :     0.007796  f :     0.046176
      f+1     :     0.008400
      f-1     :     0.009252
      f+2     :     0.008346
      f-2     :     0.005316
      f+3     :     0.005770
      f-3     :     0.001294
 79 C s       :     2.786676  s :     2.786676
      pz      :     1.001068  p :     3.025338
      px      :     1.003816
      py      :     1.020454
      dz2     :     0.050145  d :     0.376515
      dxz     :     0.088052
      dyz     :     0.111189
      dx2y2   :     0.079407
      dxy     :     0.047722
      f0      :     0.006652  f :     0.038653
      f+1     :     0.010536
      f-1     :     0.001621
      f+2     :     0.005820
      f-2     :     0.005200
      f+3     :     0.002445
      f-3     :     0.006378
 80 H s       :     0.821752  s :     0.821752
      pz      :     0.013254  p :     0.062203
      px      :     0.014215
      py      :     0.034734
 81 H s       :     0.823142  s :     0.823142
      pz      :     0.018391  p :     0.062888
      px      :     0.025165
      py      :     0.019332
 82 H s       :     0.819974  s :     0.819974
      pz      :     0.013826  p :     0.060440
      px      :     0.016601
      py      :     0.030013
 83 H s       :     0.818796  s :     0.818796
      pz      :     0.024908  p :     0.057445
      px      :     0.015276
      py      :     0.017262
 84 H s       :     0.810979  s :     0.810979
      pz      :     0.012499  p :     0.054231
      px      :     0.013073
      py      :     0.028660
 85 H s       :     0.816497  s :     0.816497
      pz      :     0.023882  p :     0.059408
      px      :     0.014465
      py      :     0.021061
 86 H s       :     0.817185  s :     0.817185
      pz      :     0.013411  p :     0.059104
      px      :     0.020025
      py      :     0.025669
 87 H s       :     0.817148  s :     0.817148
      pz      :     0.012255  p :     0.057665
      px      :     0.018479
      py      :     0.026931
 88 H s       :     0.824098  s :     0.824098
      pz      :     0.016432  p :     0.056338
      px      :     0.011948
      py      :     0.027958
 89 H s       :     0.822994  s :     0.822994
      pz      :     0.020984  p :     0.060216
      px      :     0.013027
      py      :     0.026205


                      *****************************
                      * 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      6.1967     6.0000    -0.1967     3.8942     3.8942     0.0000
  1 C      6.1190     6.0000    -0.1190     3.8974     3.8974    -0.0000
  2 C      6.1994     6.0000    -0.1994     3.8844     3.8844    -0.0000
  3 C      6.1598     6.0000    -0.1598     3.8909     3.8909     0.0000
  4 C      6.1671     6.0000    -0.1671     3.8734     3.8734     0.0000
  5 H      0.9026     1.0000     0.0974     0.9775     0.9775     0.0000
  6 H      0.9403     1.0000     0.0597     0.9833     0.9833     0.0000
  7 H      0.9137     1.0000     0.0863     0.9811     0.9811     0.0000
  8 H      0.9141     1.0000     0.0859     0.9755     0.9755     0.0000
  9 H      0.8938     1.0000     0.1062     0.9670     0.9670    -0.0000
 10 H      0.9279     1.0000     0.0721     0.9764     0.9764     0.0000
 11 H      0.9250     1.0000     0.0750     0.9795     0.9795     0.0000
 12 H      0.8994     1.0000     0.1006     0.9679     0.9679     0.0000
 13 H      0.9126     1.0000     0.0874     0.9697     0.9697     0.0000
 14 H      0.9338     1.0000     0.0662     0.9829     0.9829     0.0000
 15 C      6.1189     6.0000    -0.1189     3.9249     3.9249     0.0000
 16 C      6.1988     6.0000    -0.1988     3.8721     3.8721    -0.0000
 17 C      6.2071     6.0000    -0.2071     3.8718     3.8718     0.0000
 18 C      6.1289     6.0000    -0.1289     3.8761     3.8761     0.0000
 19 C      6.1853     6.0000    -0.1853     3.9048     3.9048     0.0000
 20 H      0.9127     1.0000     0.0873     0.9734     0.9734     0.0000
 21 H      0.9131     1.0000     0.0869     0.9776     0.9776    -0.0000
 22 H      0.9192     1.0000     0.0808     0.9689     0.9689    -0.0000
 23 H      0.8987     1.0000     0.1013     0.9719     0.9719    -0.0000
 24 H      0.9170     1.0000     0.0830     0.9719     0.9719     0.0000
 25 H      0.9086     1.0000     0.0914     0.9740     0.9740     0.0000
 26 H      0.9211     1.0000     0.0789     0.9775     0.9775     0.0000
 27 H      0.9266     1.0000     0.0734     0.9710     0.9710     0.0000
 28 H      0.9108     1.0000     0.0892     0.9708     0.9708     0.0000
 29 H      0.9253     1.0000     0.0747     0.9740     0.9740     0.0000
 30 C      6.2291     6.0000    -0.2291     3.9197     3.9197     0.0000
 31 C      6.1410     6.0000    -0.1410     3.8655     3.8655     0.0000
 32 C      6.2004     6.0000    -0.2004     3.9156     3.9156     0.0000
 33 C      6.1849     6.0000    -0.1849     3.8927     3.8927     0.0000
 34 C      6.1274     6.0000    -0.1274     3.8690     3.8690     0.0000
 35 H      0.9150     1.0000     0.0850     0.9694     0.9694     0.0000
 36 H      0.9038     1.0000     0.0962     0.9712     0.9712     0.0000
 37 H      0.8974     1.0000     0.1026     0.9710     0.9710     0.0000
 38 H      0.9173     1.0000     0.0827     0.9697     0.9697    -0.0000
 39 H      0.9131     1.0000     0.0869     0.9758     0.9758     0.0000
 40 H      0.9128     1.0000     0.0872     0.9711     0.9711     0.0000
 41 H      0.9004     1.0000     0.0996     0.9606     0.9606    -0.0000
 42 H      0.9158     1.0000     0.0842     0.9650     0.9650    -0.0000
 43 H      0.9169     1.0000     0.0831     0.9765     0.9765    -0.0000
 44 H      0.9159     1.0000     0.0841     0.9749     0.9749     0.0000
 45 C      6.1415     6.0000    -0.1415     3.8571     3.8571    -0.0000
 46 C      6.1840     6.0000    -0.1840     3.8946     3.8946     0.0000
 47 C      6.1692     6.0000    -0.1692     3.8781     3.8781    -0.0000
 48 C      6.1524     6.0000    -0.1524     3.8898     3.8898     0.0000
 49 C      6.1766     6.0000    -0.1766     3.8922     3.8922     0.0000
 50 H      0.9253     1.0000     0.0747     0.9774     0.9774    -0.0000
 51 H      0.9153     1.0000     0.0847     0.9748     0.9748    -0.0000
 52 H      0.9233     1.0000     0.0767     0.9810     0.9810     0.0000
 53 H      0.9107     1.0000     0.0893     0.9729     0.9729     0.0000
 54 H      0.9235     1.0000     0.0765     0.9775     0.9775     0.0000
 55 H      0.9112     1.0000     0.0888     0.9797     0.9797    -0.0000
 56 H      0.9202     1.0000     0.0798     0.9811     0.9811     0.0000
 57 H      0.9129     1.0000     0.0871     0.9748     0.9748     0.0000
 58 H      0.9071     1.0000     0.0929     0.9755     0.9755     0.0000
 59 H      0.9264     1.0000     0.0736     0.9832     0.9832     0.0000
 60 C      6.1595     6.0000    -0.1595     3.9153     3.9153    -0.0000
 61 C      6.1066     6.0000    -0.1066     3.8538     3.8538    -0.0000
 62 C      6.1682     6.0000    -0.1682     3.8867     3.8867     0.0000
 63 C      6.1826     6.0000    -0.1826     3.9085     3.9085    -0.0000
 64 C      6.1450     6.0000    -0.1450     3.8937     3.8937    -0.0000
 65 H      0.9034     1.0000     0.0966     0.9762     0.9762    -0.0000
 66 H      0.9304     1.0000     0.0696     0.9837     0.9837    -0.0000
 67 H      0.9653     1.0000     0.0347     1.0155     1.0155    -0.0000
 68 H      0.9160     1.0000     0.0840     0.9800     0.9800     0.0000
 69 H      0.9248     1.0000     0.0752     0.9772     0.9772     0.0000
 70 H      0.9286     1.0000     0.0714     0.9825     0.9825     0.0000
 71 H      0.9230     1.0000     0.0770     0.9742     0.9742     0.0000
 72 H      0.9181     1.0000     0.0819     0.9762     0.9762     0.0000
 73 H      0.9119     1.0000     0.0881     0.9754     0.9754    -0.0000
 74 H      0.9247     1.0000     0.0753     0.9776     0.9776    -0.0000
 75 C      6.1058     6.0000    -0.1058     3.8723     3.8723     0.0000
 76 C      6.2132     6.0000    -0.2132     3.9018     3.9018    -0.0000
 77 C      6.1620     6.0000    -0.1620     3.8930     3.8930     0.0000
 78 C      6.1066     6.0000    -0.1066     3.8656     3.8656     0.0000
 79 C      6.2011     6.0000    -0.2011     3.9223     3.9223     0.0000
 80 H      0.9203     1.0000     0.0797     0.9795     0.9795     0.0000
 81 H      0.9224     1.0000     0.0776     0.9800     0.9800     0.0000
 82 H      0.9260     1.0000     0.0740     0.9749     0.9749     0.0000
 83 H      0.9194     1.0000     0.0806     0.9793     0.9793    -0.0000
 84 H      0.9321     1.0000     0.0679     0.9755     0.9755     0.0000
 85 H      0.9132     1.0000     0.0868     0.9745     0.9745     0.0000
 86 H      0.9245     1.0000     0.0755     0.9778     0.9778    -0.0000
 87 H      0.9254     1.0000     0.0746     0.9768     0.9768    -0.0000
 88 H      0.9219     1.0000     0.0781     0.9753     0.9753     0.0000
 89 H      0.9104     1.0000     0.0896     0.9791     0.9791     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9703 B(  0-C ,  4-C ) :   0.9746 B(  0-C ,  5-H ) :   0.9875 
B(  0-C ,  6-H ) :   0.9958 B(  1-C ,  2-C ) :   0.9717 B(  1-C ,  7-H ) :   0.9863 
B(  1-C ,  8-H ) :   0.9963 B(  2-C ,  3-C ) :   0.9705 B(  2-C ,  9-H ) :   0.9771 
B(  2-C , 10-H ) :   1.0034 B(  3-C ,  4-C ) :   0.9585 B(  3-C , 11-H ) :   0.9981 
B(  3-C , 12-H ) :   0.9915 B(  4-C , 13-H ) :   0.9817 B(  4-C , 14-H ) :   0.9924 
B( 15-C , 16-C ) :   0.9760 B( 15-C , 19-C ) :   0.9866 B( 15-C , 20-H ) :   0.9912 
B( 15-C , 21-H ) :   0.9911 B( 16-C , 17-C ) :   0.9553 B( 16-C , 22-H ) :   0.9909 
B( 16-C , 23-H ) :   0.9886 B( 17-C , 18-C ) :   0.9688 B( 17-C , 24-H ) :   0.9898 
B( 17-C , 25-H ) :   0.9900 B( 18-C , 19-C ) :   0.9628 B( 18-C , 26-H ) :   0.9958 
B( 18-C , 27-H ) :   0.9980 B( 19-C , 28-H ) :   0.9902 B( 19-C , 29-H ) :   1.0032 
B( 30-C , 31-C ) :   0.9679 B( 30-C , 34-C ) :   0.9768 B( 30-C , 35-H ) :   0.9926 
B( 30-C , 36-H ) :   0.9861 B( 31-C , 32-C ) :   0.9726 B( 31-C , 37-H ) :   0.9935 
B( 31-C , 38-H ) :   0.9987 B( 32-C , 33-C ) :   0.9642 B( 32-C , 39-H ) :   0.9930 
B( 32-C , 40-H ) :   0.9972 B( 33-C , 34-C ) :   0.9679 B( 33-C , 41-H ) :   0.9964 
B( 33-C , 42-H ) :   0.9932 B( 34-C , 43-H ) :   0.9887 B( 34-C , 44-H ) :   0.9866 
B( 45-C , 46-C ) :   0.9668 B( 45-C , 49-C ) :   0.9589 B( 45-C , 50-H ) :   0.9988 
B( 45-C , 51-H ) :   0.9828 B( 46-C , 47-C ) :   0.9662 B( 46-C , 52-H ) :   0.9930 
B( 46-C , 53-H ) :   0.9872 B( 47-C , 48-C ) :   0.9649 B( 47-C , 54-H ) :   0.9941 
B( 47-C , 55-H ) :   0.9873 B( 48-C , 49-C ) :   0.9734 B( 48-C , 56-H ) :   0.9925 
B( 48-C , 57-H ) :   0.9884 B( 49-C , 58-H ) :   0.9826 B( 49-C , 59-H ) :   1.0028 
B( 60-C , 61-C ) :   0.9646 B( 60-C , 64-C ) :   0.9794 B( 60-C , 65-H ) :   0.9859 
B( 60-C , 66-H ) :   0.9970 B( 61-C , 62-C ) :   0.9563 B( 61-C , 67-H ) :   0.9991 
B( 61-C , 68-H ) :   0.9897 B( 62-C , 63-C ) :   0.9726 B( 62-C , 69-H ) :   0.9969 
B( 62-C , 70-H ) :   0.9892 B( 63-C , 64-C ) :   0.9711 B( 63-C , 71-H ) :   0.9965 
B( 63-C , 72-H ) :   0.9940 B( 64-C , 73-H ) :   0.9876 B( 64-C , 74-H ) :   0.9929 
B( 75-C , 76-C ) :   0.9676 B( 75-C , 79-C ) :   0.9813 B( 75-C , 80-H ) :   0.9891 
B( 75-C , 81-H ) :   0.9900 B( 76-C , 77-C ) :   0.9680 B( 76-C , 82-H ) :   0.9966 
B( 76-C , 83-H ) :   0.9909 B( 77-C , 78-C ) :   0.9667 B( 77-C , 84-H ) :   0.9990 
B( 77-C , 85-H ) :   0.9888 B( 78-C , 79-C ) :   0.9662 B( 78-C , 86-H ) :   0.9991 
B( 78-C , 87-H ) :   0.9916 B( 79-C , 88-H ) :   0.9920 B( 79-C , 89-H ) :   0.9893 


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

Total SCF time: 0 days 0 hours 3 min 57 sec 

Total time                  ....     237.158 sec
Sum of individual times     ....     233.213 sec  ( 98.3%)

Fock matrix formation       ....     219.163 sec  ( 92.4%)
  Split-RI-J                ....      20.407 sec  (  9.3% of F)
  Chain of spheres X        ....     197.792 sec  ( 90.2% of F)
Diagonalization             ....       2.082 sec  (  0.9%)
Density matrix formation    ....       0.316 sec  (  0.1%)
Population analysis         ....       0.517 sec  (  0.2%)
Initial guess               ....       1.987 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.687 sec  (  0.7%)
SOSCF solution              ....       1.901 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 296.2 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 (    0.126 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.877 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 (    1.689 sec)
  Aux angular momentum 1               ... done (    2.665 sec)
  Aux angular momentum 2               ... done (    2.754 sec)
  Aux angular momentum 3               ... done (    1.867 sec)
  Aux angular momentum 4               ... done (    0.777 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.087 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     0.816 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     6.395 sec

  Phase 2 completed in     7.866 sec
RI-Integral transformation completed in    17.962 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 =  1252.582 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.067597658 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                  ...    24090
Total number of batches                      ...      419
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4105.4 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6399e-01 (   9.2 sec)
     CP-SCF ITERATION   1:   3.5033e-02 (   9.3 sec)
     CP-SCF ITERATION   2:   7.8873e-03 (   9.4 sec)
     CP-SCF ITERATION   3:   1.6028e-03 (   9.4 sec)
     CP-SCF ITERATION   4:   5.0770e-04 (   9.4 sec)
     CP-SCF ITERATION   5:   9.3826e-05 (   9.3 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

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

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

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

Starting the three-index derivative integrals:

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

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

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

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


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

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

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

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

Total number of grid points                  ...   403169
Total number of batches                      ...     6343
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4480
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 :   -0.204556
   1 C :   -0.126556
   2 C :   -0.207205
   3 C :   -0.167707
   4 C :   -0.174094
   5 H :    0.101299
   6 H :    0.063658
   7 H :    0.090110
   8 H :    0.089685
   9 H :    0.109858
  10 H :    0.075870
  11 H :    0.078739
  12 H :    0.104452
  13 H :    0.091365
  14 H :    0.070197
  15 C :   -0.126931
  16 C :   -0.206442
  17 C :   -0.215389
  18 C :   -0.136758
  19 C :   -0.193209
  20 H :    0.091128
  21 H :    0.090872
  22 H :    0.085117
  23 H :    0.104991
  24 H :    0.087298
  25 H :    0.095207
  26 H :    0.082933
  27 H :    0.077349
  28 H :    0.093128
  29 H :    0.078537
  30 C :   -0.236738
  31 C :   -0.148985
  32 C :   -0.207959
  33 C :   -0.193451
  34 C :   -0.134740
  35 H :    0.088745
  36 H :    0.099861
  37 H :    0.106455
  38 H :    0.086699
  39 H :    0.090561
  40 H :    0.091071
  41 H :    0.104005
  42 H :    0.088433
  43 H :    0.086812
  44 H :    0.087987
  45 C :   -0.149752
  46 C :   -0.191577
  47 C :   -0.176293
  48 C :   -0.159984
  49 C :   -0.183986
  50 H :    0.078735
  51 H :    0.088521
  52 H :    0.080145
  53 H :    0.093198
  54 H :    0.080203
  55 H :    0.092631
  56 H :    0.083630
  57 H :    0.090871
  58 H :    0.096599
  59 H :    0.077388
  60 C :   -0.167695
  61 C :   -0.112730
  62 C :   -0.175993
  63 C :   -0.190456
  64 C :   -0.152667
  65 H :    0.100512
  66 H :    0.073514
  67 H :    0.037506
  68 H :    0.087953
  69 H :    0.079124
  70 H :    0.075459
  71 H :    0.080874
  72 H :    0.085769
  73 H :    0.091920
  74 H :    0.079141
  75 C :   -0.114180
  76 C :   -0.220933
  77 C :   -0.169145
  78 C :   -0.114965
  79 C :   -0.208245
  80 H :    0.083567
  81 H :    0.081523
  82 H :    0.078046
  83 H :    0.084224
  84 H :    0.071803
  85 H :    0.090737
  86 H :    0.079576
  87 H :    0.078454
  88 H :    0.081836
  89 H :    0.093438
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.248205
   1 C :   -0.241023
   2 C :   -0.245368
   3 C :   -0.236086
   4 C :   -0.244401
   5 H :    0.121501
   6 H :    0.127414
   7 H :    0.122421
   8 H :    0.125809
   9 H :    0.122988
  10 H :    0.125760
  11 H :    0.122478
  12 H :    0.117752
  13 H :    0.111737
  14 H :    0.126567
  15 C :   -0.251276
  16 C :   -0.259856
  17 C :   -0.230890
  18 C :   -0.254310
  19 C :   -0.257616
  20 H :    0.132903
  21 H :    0.128966
  22 H :    0.131006
  23 H :    0.120700
  24 H :    0.125752
  25 H :    0.114143
  26 H :    0.116227
  27 H :    0.116546
  28 H :    0.126949
  29 H :    0.126429
  30 C :   -0.248495
  31 C :   -0.250639
  32 C :   -0.236866
  33 C :   -0.239146
  34 C :   -0.223968
  35 H :    0.122919
  36 H :    0.126841
  37 H :    0.112990
  38 H :    0.130391
  39 H :    0.115239
  40 H :    0.115626
  41 H :    0.113940
  42 H :    0.121195
  43 H :    0.120512
  44 H :    0.118315
  45 C :   -0.253602
  46 C :   -0.233283
  47 C :   -0.236873
  48 C :   -0.242021
  49 C :   -0.227074
  50 H :    0.127443
  51 H :    0.121403
  52 H :    0.101834
  53 H :    0.122786
  54 H :    0.127584
  55 H :    0.116914
  56 H :    0.117094
  57 H :    0.120152
  58 H :    0.119157
  59 H :    0.115330
  60 C :   -0.236390
  61 C :   -0.243947
  62 C :   -0.248752
  63 C :   -0.247508
  64 C :   -0.249262
  65 H :    0.124310
  66 H :    0.129941
  67 H :    0.128995
  68 H :    0.122678
  69 H :    0.120003
  70 H :    0.121144
  71 H :    0.122269
  72 H :    0.119753
  73 H :    0.123087
  74 H :    0.126219
  75 C :   -0.221263
  76 C :   -0.255692
  77 C :   -0.269331
  78 C :   -0.260046
  79 C :   -0.231198
  80 H :    0.117851
  81 H :    0.115775
  82 H :    0.121212
  83 H :    0.125449
  84 H :    0.136213
  85 H :    0.125735
  86 H :    0.125287
  87 H :    0.126776
  88 H :    0.121313
  89 H :    0.118662

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.791285  s :     2.791285
      pz      :     0.999279  p :     2.993900
      px      :     1.001349
      py      :     0.993272
      dz2     :     0.092972  d :     0.419396
      dxz     :     0.054883
      dyz     :     0.118737
      dx2y2   :     0.106593
      dxy     :     0.046212
      f0      :     0.007599  f :     0.043624
      f+1     :     0.007002
      f-1     :     0.007827
      f+2     :     0.004743
      f-2     :     0.005742
      f+3     :     0.006452
      f-3     :     0.004260
  1 C s       :     2.785659  s :     2.785659
      pz      :     0.996810  p :     3.002117
      px      :     1.013741
      py      :     0.991566
      dz2     :     0.067841  d :     0.409470
      dxz     :     0.086473
      dyz     :     0.100013
      dx2y2   :     0.091429
      dxy     :     0.063714
      f0      :     0.008658  f :     0.043777
      f+1     :     0.003414
      f-1     :     0.008292
      f+2     :     0.005734
      f-2     :     0.006240
      f+3     :     0.006408
      f-3     :     0.005030
  2 C s       :     2.800452  s :     2.800452
      pz      :     0.993478  p :     2.997751
      px      :     1.017369
      py      :     0.986904
      dz2     :     0.107878  d :     0.404491
      dxz     :     0.057489
      dyz     :     0.097774
      dx2y2   :     0.035937
      dxy     :     0.105413
      f0      :     0.006693  f :     0.042675
      f+1     :     0.007494
      f-1     :     0.007751
      f+2     :     0.007684
      f-2     :     0.005309
      f+3     :     0.002850
      f-3     :     0.004894
  3 C s       :     2.780413  s :     2.780413
      pz      :     0.991330  p :     3.005279
      px      :     1.023424
      py      :     0.990525
      dz2     :     0.060235  d :     0.406667
      dxz     :     0.100758
      dyz     :     0.097291
      dx2y2   :     0.086772
      dxy     :     0.061611
      f0      :     0.006560  f :     0.043727
      f+1     :     0.003315
      f-1     :     0.009036
      f+2     :     0.006735
      f-2     :     0.006612
      f+3     :     0.007501
      f-3     :     0.003968
  4 C s       :     2.765716  s :     2.765716
      pz      :     0.996737  p :     3.013617
      px      :     1.019739
      py      :     0.997141
      dz2     :     0.097166  d :     0.419150
      dxz     :     0.072305
      dyz     :     0.103456
      dx2y2   :     0.054087
      dxy     :     0.092135
      f0      :     0.008490  f :     0.045919
      f+1     :     0.005201
      f-1     :     0.010084
      f+2     :     0.006012
      f-2     :     0.005748
      f+3     :     0.003826
      f-3     :     0.006558
  5 H s       :     0.814629  s :     0.814629
      pz      :     0.022383  p :     0.063870
      px      :     0.015007
      py      :     0.026480
  6 H s       :     0.816613  s :     0.816613
      pz      :     0.011210  p :     0.055973
      px      :     0.033532
      py      :     0.011231
  7 H s       :     0.813248  s :     0.813248
      pz      :     0.022337  p :     0.064332
      px      :     0.025331
      py      :     0.016664
  8 H s       :     0.808462  s :     0.808462
      pz      :     0.016659  p :     0.065730
      px      :     0.034956
      py      :     0.014115
  9 H s       :     0.819606  s :     0.819606
      pz      :     0.010879  p :     0.057406
      px      :     0.022098
      py      :     0.024429
 10 H s       :     0.812574  s :     0.812574
      pz      :     0.013558  p :     0.061665
      px      :     0.030882
      py      :     0.017226
 11 H s       :     0.813187  s :     0.813187
      pz      :     0.024151  p :     0.064335
      px      :     0.025180
      py      :     0.015004
 12 H s       :     0.815011  s :     0.815011
      pz      :     0.020298  p :     0.067237
      px      :     0.032867
      py      :     0.014073
 13 H s       :     0.815185  s :     0.815185
      pz      :     0.024569  p :     0.073078
      px      :     0.025784
      py      :     0.022725
 14 H s       :     0.806213  s :     0.806213
      pz      :     0.016617  p :     0.067220
      px      :     0.030998
      py      :     0.019604
 15 C s       :     2.750573  s :     2.750573
      pz      :     0.982561  p :     2.994305
      px      :     1.010249
      py      :     1.001495
      dz2     :     0.085712  d :     0.453893
      dxz     :     0.120189
      dyz     :     0.068343
      dx2y2   :     0.104846
      dxy     :     0.074803
      f0      :     0.007929  f :     0.052505
      f+1     :     0.008408
      f-1     :     0.006353
      f+2     :     0.004752
      f-2     :     0.009815
      f+3     :     0.008211
      f-3     :     0.007035
 16 C s       :     2.761802  s :     2.761802
      pz      :     0.986846  p :     3.004132
      px      :     1.008865
      py      :     1.008420
      dz2     :     0.088970  d :     0.443866
      dxz     :     0.084360
      dyz     :     0.092809
      dx2y2   :     0.066626
      dxy     :     0.111101
      f0      :     0.008060  f :     0.050056
      f+1     :     0.009124
      f-1     :     0.005591
      f+2     :     0.006909
      f-2     :     0.005596
      f+3     :     0.008835
      f-3     :     0.005942
 17 C s       :     2.786292  s :     2.786292
      pz      :     0.986524  p :     2.995452
      px      :     0.996186
      py      :     1.012742
      dz2     :     0.090997  d :     0.405673
      dxz     :     0.104922
      dyz     :     0.064603
      dx2y2   :     0.073881
      dxy     :     0.071270
      f0      :     0.006244  f :     0.043473
      f+1     :     0.008262
      f-1     :     0.006107
      f+2     :     0.004599
      f-2     :     0.007848
      f+3     :     0.004245
      f-3     :     0.006167
 18 C s       :     2.749070  s :     2.749070
      pz      :     1.002019  p :     3.004516
      px      :     0.987482
      py      :     1.015016
      dz2     :     0.116808  d :     0.449055
      dxz     :     0.078813
      dyz     :     0.060672
      dx2y2   :     0.088239
      dxy     :     0.104524
      f0      :     0.005564  f :     0.051669
      f+1     :     0.007641
      f-1     :     0.008169
      f+2     :     0.010332
      f-2     :     0.005525
      f+3     :     0.008934
      f-3     :     0.005505
 19 C s       :     2.751284  s :     2.751284
      pz      :     1.000166  p :     2.994904
      px      :     0.984783
      py      :     1.009956
      dz2     :     0.105148  d :     0.459133
      dxz     :     0.089216
      dyz     :     0.101444
      dx2y2   :     0.086238
      dxy     :     0.077086
      f0      :     0.010135  f :     0.052295
      f+1     :     0.008129
      f-1     :     0.006403
      f+2     :     0.008755
      f-2     :     0.007467
      f+3     :     0.004127
      f-3     :     0.007278
 20 H s       :     0.805805  s :     0.805805
      pz      :     0.025788  p :     0.061292
      px      :     0.018011
      py      :     0.017492
 21 H s       :     0.807630  s :     0.807630
      pz      :     0.014763  p :     0.063404
      px      :     0.013722
      py      :     0.034919
 22 H s       :     0.810651  s :     0.810651
      pz      :     0.012527  p :     0.058344
      px      :     0.023437
      py      :     0.022380
 23 H s       :     0.811979  s :     0.811979
      pz      :     0.024768  p :     0.067321
      px      :     0.016308
      py      :     0.026246
 24 H s       :     0.814936  s :     0.814936
      pz      :     0.021084  p :     0.059312
      px      :     0.020378
      py      :     0.017850
 25 H s       :     0.819607  s :     0.819607
      pz      :     0.013599  p :     0.066250
      px      :     0.015867
      py      :     0.036783
 26 H s       :     0.812782  s :     0.812782
      pz      :     0.034822  p :     0.070991
      px      :     0.017267
      py      :     0.018901
 27 H s       :     0.816239  s :     0.816239
      pz      :     0.015279  p :     0.067215
      px      :     0.021962
      py      :     0.029975
 28 H s       :     0.811370  s :     0.811370
      pz      :     0.018492  p :     0.061681
      px      :     0.015931
      py      :     0.027258
 29 H s       :     0.807120  s :     0.807120
      pz      :     0.014986  p :     0.066451
      px      :     0.031172
      py      :     0.020293
 30 C s       :     2.797512  s :     2.797512
      pz      :     0.982480  p :     2.997952
      px      :     0.998677
      py      :     1.016795
      dz2     :     0.085265  d :     0.410488
      dxz     :     0.092933
      dyz     :     0.077120
      dx2y2   :     0.055671
      dxy     :     0.099498
      f0      :     0.008745  f :     0.042542
      f+1     :     0.007980
      f-1     :     0.004518
      f+2     :     0.004704
      f-2     :     0.005679
      f+3     :     0.006052
      f-3     :     0.004865
 31 C s       :     2.770469  s :     2.770469
      pz      :     0.979402  p :     3.014574
      px      :     0.997323
      py      :     1.037848
      dz2     :     0.071699  d :     0.421159
      dxz     :     0.113378
      dyz     :     0.090208
      dx2y2   :     0.076435
      dxy     :     0.069441
      f0      :     0.008725  f :     0.044437
      f+1     :     0.006935
      f-1     :     0.003602
      f+2     :     0.007439
      f-2     :     0.006224
      f+3     :     0.004689
      f-3     :     0.006824
 32 C s       :     2.769500  s :     2.769500
      pz      :     0.986273  p :     3.009465
      px      :     0.988961
      py      :     1.034231
      dz2     :     0.106027  d :     0.413281
      dxz     :     0.094153
      dyz     :     0.061484
      dx2y2   :     0.055311
      dxy     :     0.096306
      f0      :     0.005947  f :     0.044619
      f+1     :     0.008843
      f-1     :     0.008129
      f+2     :     0.007184
      f-2     :     0.006372
      f+3     :     0.004080
      f-3     :     0.004064
 33 C s       :     2.775554  s :     2.775554
      pz      :     0.997940  p :     3.008514
      px      :     0.991612
      py      :     1.018963
      dz2     :     0.059228  d :     0.410914
      dxz     :     0.097617
      dyz     :     0.104427
      dx2y2   :     0.085930
      dxy     :     0.063712
      f0      :     0.007244  f :     0.044163
      f+1     :     0.009730
      f-1     :     0.002623
      f+2     :     0.006831
      f-2     :     0.005823
      f+3     :     0.005639
      f-3     :     0.006273
 34 C s       :     2.790194  s :     2.790194
      pz      :     0.984593  p :     3.006991
      px      :     0.998873
      py      :     1.023525
      dz2     :     0.097706  d :     0.385677
      dxz     :     0.093424
      dyz     :     0.062209
      dx2y2   :     0.067938
      dxy     :     0.064399
      f0      :     0.006375  f :     0.041106
      f+1     :     0.008411
      f-1     :     0.006760
      f+2     :     0.005077
      f-2     :     0.005684
      f+3     :     0.003414
      f-3     :     0.005384
 35 H s       :     0.817102  s :     0.817102
      pz      :     0.014485  p :     0.059978
      px      :     0.018735
      py      :     0.026759
 36 H s       :     0.819687  s :     0.819687
      pz      :     0.016559  p :     0.053472
      px      :     0.013651
      py      :     0.023262
 37 H s       :     0.815246  s :     0.815246
      pz      :     0.026149  p :     0.071764
      px      :     0.020627
      py      :     0.024988
 38 H s       :     0.806343  s :     0.806343
      pz      :     0.018858  p :     0.063265
      px      :     0.013663
      py      :     0.030744
 39 H s       :     0.817426  s :     0.817426
      pz      :     0.014291  p :     0.067335
      px      :     0.029978
      py      :     0.023066
 40 H s       :     0.815688  s :     0.815688
      pz      :     0.014651  p :     0.068686
      px      :     0.019051
      py      :     0.034984
 41 H s       :     0.814711  s :     0.814711
      pz      :     0.024439  p :     0.071349
      px      :     0.017669
      py      :     0.029241
 42 H s       :     0.817024  s :     0.817024
      pz      :     0.020206  p :     0.061781
      px      :     0.012849
      py      :     0.028726
 43 H s       :     0.811700  s :     0.811700
      pz      :     0.015197  p :     0.067788
      px      :     0.014838
      py      :     0.037753
 44 H s       :     0.817114  s :     0.817114
      pz      :     0.016360  p :     0.064570
      px      :     0.025931
      py      :     0.022280
 45 C s       :     2.783220  s :     2.783220
      pz      :     0.998356  p :     3.002734
      px      :     1.002775
      py      :     1.001604
      dz2     :     0.069466  d :     0.420321
      dxz     :     0.074058
      dyz     :     0.106355
      dx2y2   :     0.089185
      dxy     :     0.081256
      f0      :     0.006815  f :     0.047327
      f+1     :     0.004961
      f-1     :     0.008017
      f+2     :     0.004620
      f-2     :     0.009383
      f+3     :     0.004748
      f-3     :     0.008783
 46 C s       :     2.782786  s :     2.782786
      pz      :     0.972597  p :     3.011206
      px      :     1.015298
      py      :     1.023311
      dz2     :     0.086119  d :     0.396517
      dxz     :     0.096127
      dyz     :     0.064685
      dx2y2   :     0.068543
      dxy     :     0.081043
      f0      :     0.006385  f :     0.042775
      f+1     :     0.004655
      f-1     :     0.008597
      f+2     :     0.006933
      f-2     :     0.004450
      f+3     :     0.007063
      f-3     :     0.004693
 47 C s       :     2.789086  s :     2.789086
      pz      :     0.974785  p :     3.000827
      px      :     1.010625
      py      :     1.015418
      dz2     :     0.087905  d :     0.403527
      dxz     :     0.055908
      dyz     :     0.103836
      dx2y2   :     0.086474
      dxy     :     0.069405
      f0      :     0.006186  f :     0.043432
      f+1     :     0.006332
      f-1     :     0.006708
      f+2     :     0.004132
      f-2     :     0.008491
      f+3     :     0.007127
      f-3     :     0.004457
 48 C s       :     2.778684  s :     2.778684
      pz      :     0.993373  p :     3.010326
      px      :     1.003305
      py      :     1.013648
      dz2     :     0.080523  d :     0.408298
      dxz     :     0.084964
      dyz     :     0.072034
      dx2y2   :     0.068961
      dxy     :     0.101816
      f0      :     0.004779  f :     0.044714
      f+1     :     0.007051
      f-1     :     0.006697
      f+2     :     0.008777
      f-2     :     0.004319
      f+3     :     0.004565
      f-3     :     0.008527
 49 C s       :     2.790527  s :     2.790527
      pz      :     0.984098  p :     3.006222
      px      :     1.004327
      py      :     1.017797
      dz2     :     0.092329  d :     0.388261
      dxz     :     0.075422
      dyz     :     0.088573
      dx2y2   :     0.078178
      dxy     :     0.053759
      f0      :     0.008524  f :     0.042063
      f+1     :     0.005443
      f-1     :     0.005877
      f+2     :     0.005383
      f-2     :     0.008242
      f+3     :     0.005963
      f-3     :     0.002631
 50 H s       :     0.809591  s :     0.809591
      pz      :     0.023598  p :     0.062966
      px      :     0.019297
      py      :     0.020071
 51 H s       :     0.816591  s :     0.816591
      pz      :     0.014362  p :     0.062006
      px      :     0.033350
      py      :     0.014294
 52 H s       :     0.821773  s :     0.821773
      pz      :     0.017345  p :     0.076393
      px      :     0.025121
      py      :     0.033926
 53 H s       :     0.816046  s :     0.816046
      pz      :     0.021969  p :     0.061168
      px      :     0.026227
      py      :     0.012972
 54 H s       :     0.811319  s :     0.811319
      pz      :     0.020637  p :     0.061097
      px      :     0.018391
      py      :     0.022070
 55 H s       :     0.817308  s :     0.817308
      pz      :     0.014177  p :     0.065778
      px      :     0.037476
      py      :     0.014125
 56 H s       :     0.813656  s :     0.813656
      pz      :     0.031244  p :     0.069250
      px      :     0.022850
      py      :     0.015156
 57 H s       :     0.815792  s :     0.815792
      pz      :     0.014333  p :     0.064056
      px      :     0.027878
      py      :     0.021844
 58 H s       :     0.816588  s :     0.816588
      pz      :     0.013546  p :     0.064255
      px      :     0.036185
      py      :     0.014523
 59 H s       :     0.810610  s :     0.810610
      pz      :     0.021761  p :     0.074059
      px      :     0.020736
      py      :     0.031562
 60 C s       :     2.791168  s :     2.791168
      pz      :     1.007367  p :     2.996566
      px      :     0.990178
      py      :     0.999022
      dz2     :     0.066881  d :     0.404510
      dxz     :     0.075754
      dyz     :     0.074366
      dx2y2   :     0.098995
      dxy     :     0.088515
      f0      :     0.004830  f :     0.044146
      f+1     :     0.005004
      f-1     :     0.003891
      f+2     :     0.007892
      f-2     :     0.005943
      f+3     :     0.007382
      f-3     :     0.009204
 61 C s       :     2.770824  s :     2.770824
      pz      :     1.015610  p :     3.006776
      px      :     0.987004
      py      :     1.004162
      dz2     :     0.060972  d :     0.420059
      dxz     :     0.085758
      dyz     :     0.073402
      dx2y2   :     0.097350
      dxy     :     0.102578
      f0      :     0.004689  f :     0.046288
      f+1     :     0.006053
      f-1     :     0.005474
      f+2     :     0.006066
      f-2     :     0.006265
      f+3     :     0.009639
      f-3     :     0.008103
 62 C s       :     2.770925  s :     2.770925
      pz      :     1.010470  p :     3.004967
      px      :     0.994682
      py      :     0.999816
      dz2     :     0.054320  d :     0.425254
      dxz     :     0.098595
      dyz     :     0.082636
      dx2y2   :     0.095041
      dxy     :     0.094661
      f0      :     0.003891  f :     0.047606
      f+1     :     0.007106
      f-1     :     0.006869
      f+2     :     0.005806
      f-2     :     0.005253
      f+3     :     0.011096
      f-3     :     0.007585
 63 C s       :     2.777342  s :     2.777342
      pz      :     1.006577  p :     2.996073
      px      :     0.994476
      py      :     0.995021
      dz2     :     0.109387  d :     0.427761
      dxz     :     0.073721
      dyz     :     0.036409
      dx2y2   :     0.120291
      dxy     :     0.087953
      f0      :     0.006939  f :     0.046331
      f+1     :     0.004858
      f-1     :     0.002862
      f+2     :     0.007643
      f-2     :     0.007374
      f+3     :     0.007840
      f-3     :     0.008816
 64 C s       :     2.778889  s :     2.778889
      pz      :     1.005107  p :     3.001164
      px      :     0.995233
      py      :     1.000824
      dz2     :     0.051257  d :     0.422732
      dxz     :     0.105943
      dyz     :     0.085055
      dx2y2   :     0.085445
      dxy     :     0.095032
      f0      :     0.003477  f :     0.046476
      f+1     :     0.006112
      f-1     :     0.008856
      f+2     :     0.004689
      f-2     :     0.006176
      f+3     :     0.007653
      f-3     :     0.009512
 65 H s       :     0.813756  s :     0.813756
      pz      :     0.033522  p :     0.061934
      px      :     0.015125
      py      :     0.013287
 66 H s       :     0.811958  s :     0.811958
      pz      :     0.020362  p :     0.058101
      px      :     0.012839
      py      :     0.024900
 67 H s       :     0.806323  s :     0.806323
      pz      :     0.022435  p :     0.064682
      px      :     0.017913
      py      :     0.024334
 68 H s       :     0.809809  s :     0.809809
      pz      :     0.033021  p :     0.067513
      px      :     0.019125
      py      :     0.015367
 69 H s       :     0.813521  s :     0.813521
      pz      :     0.030637  p :     0.066477
      px      :     0.021211
      py      :     0.014628
 70 H s       :     0.815459  s :     0.815459
      pz      :     0.021550  p :     0.063397
      px      :     0.017403
      py      :     0.024444
 71 H s       :     0.814899  s :     0.814899
      pz      :     0.035831  p :     0.062831
      px      :     0.013516
      py      :     0.013484
 72 H s       :     0.816704  s :     0.816704
      pz      :     0.015389  p :     0.063543
      px      :     0.013647
      py      :     0.034507
 73 H s       :     0.813419  s :     0.813419
      pz      :     0.025726  p :     0.063494
      px      :     0.023857
      py      :     0.013911
 74 H s       :     0.811879  s :     0.811879
      pz      :     0.026831  p :     0.061903
      px      :     0.016751
      py      :     0.018321
 75 C s       :     2.785233  s :     2.785233
      pz      :     0.982975  p :     2.994554
      px      :     0.991681
      py      :     1.019898
      dz2     :     0.096223  d :     0.399353
      dxz     :     0.106502
      dyz     :     0.063436
      dx2y2   :     0.080799
      dxy     :     0.052393
      f0      :     0.006897  f :     0.042123
      f+1     :     0.007689
      f-1     :     0.006193
      f+2     :     0.005263
      f-2     :     0.007564
      f+3     :     0.003172
      f-3     :     0.005345
 76 C s       :     2.766904  s :     2.766904
      pz      :     0.984225  p :     3.007333
      px      :     1.006711
      py      :     1.016397
      dz2     :     0.095640  d :     0.433164
      dxz     :     0.105616
      dyz     :     0.060072
      dx2y2   :     0.071853
      dxy     :     0.099982
      f0      :     0.008437  f :     0.048292
      f+1     :     0.008808
      f-1     :     0.006214
      f+2     :     0.006680
      f-2     :     0.004556
      f+3     :     0.006964
      f-3     :     0.006632
 77 C s       :     2.748115  s :     2.748115
      pz      :     0.996889  p :     2.995652
      px      :     1.007479
      py      :     0.991284
      dz2     :     0.091282  d :     0.470901
      dxz     :     0.120873
      dyz     :     0.088624
      dx2y2   :     0.088014
      dxy     :     0.082107
      f0      :     0.010613  f :     0.054663
      f+1     :     0.008898
      f-1     :     0.006107
      f+2     :     0.007792
      f-2     :     0.006683
      f+3     :     0.005743
      f-3     :     0.008826
 78 C s       :     2.754541  s :     2.754541
      pz      :     1.005759  p :     2.993953
      px      :     0.988468
      py      :     0.999727
      dz2     :     0.130204  d :     0.459405
      dxz     :     0.106711
      dyz     :     0.074969
      dx2y2   :     0.038773
      dxy     :     0.108749
      f0      :     0.008682  f :     0.052146
      f+1     :     0.009601
      f-1     :     0.009979
      f+2     :     0.009104
      f-2     :     0.006152
      f+3     :     0.006611
      f-3     :     0.002019
 79 C s       :     2.784981  s :     2.784981
      pz      :     0.992321  p :     2.999570
      px      :     0.993813
      py      :     1.013437
      dz2     :     0.055378  d :     0.402298
      dxz     :     0.093837
      dyz     :     0.115734
      dx2y2   :     0.084545
      dxy     :     0.052804
      f0      :     0.007350  f :     0.044349
      f+1     :     0.011340
      f-1     :     0.002380
      f+2     :     0.007098
      f-2     :     0.005973
      f+3     :     0.003166
      f-3     :     0.007040
 80 H s       :     0.814351  s :     0.814351
      pz      :     0.014614  p :     0.067798
      px      :     0.015604
      py      :     0.037580
 81 H s       :     0.815743  s :     0.815743
      pz      :     0.020082  p :     0.068482
      px      :     0.027361
      py      :     0.021039
 82 H s       :     0.812613  s :     0.812613
      pz      :     0.015220  p :     0.066174
      px      :     0.018353
      py      :     0.032601
 83 H s       :     0.811492  s :     0.811492
      pz      :     0.027157  p :     0.063059
      px      :     0.017001
      py      :     0.018901
 84 H s       :     0.803749  s :     0.803749
      pz      :     0.014037  p :     0.060038
      px      :     0.014631
      py      :     0.031370
 85 H s       :     0.809276  s :     0.809276
      pz      :     0.026095  p :     0.064989
      px      :     0.016004
      py      :     0.022890
 86 H s       :     0.809913  s :     0.809913
      pz      :     0.014882  p :     0.064799
      px      :     0.022006
      py      :     0.027911
 87 H s       :     0.809899  s :     0.809899
      pz      :     0.013636  p :     0.063325
      px      :     0.020364
      py      :     0.029325
 88 H s       :     0.816742  s :     0.816742
      pz      :     0.018244  p :     0.061945
      px      :     0.013308
      py      :     0.030393
 89 H s       :     0.815665  s :     0.815665
      pz      :     0.022985  p :     0.065673
      px      :     0.014361
      py      :     0.028326


                      *****************************
                      * 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      6.2046     6.0000    -0.2046     4.0086     3.6753     0.3333
  1 C      6.1266     6.0000    -0.1266     4.0036     3.6841     0.3195
  2 C      6.2072     6.0000    -0.2072     3.9978     3.6634     0.3344
  3 C      6.1677     6.0000    -0.1677     4.0010     3.6779     0.3231
  4 C      6.1741     6.0000    -0.1741     3.9842     3.6641     0.3201
  5 H      0.8987     1.0000     0.1013     0.9865     0.9343     0.0521
  6 H      0.9363     1.0000     0.0637     0.9937     0.9359     0.0579
  7 H      0.9099     1.0000     0.0901     0.9903     0.9391     0.0512
  8 H      0.9103     1.0000     0.0897     0.9850     0.9335     0.0515
  9 H      0.8901     1.0000     0.1099     0.9758     0.9222     0.0536
 10 H      0.9241     1.0000     0.0759     0.9864     0.9310     0.0554
 11 H      0.9213     1.0000     0.0787     0.9894     0.9363     0.0531
 12 H      0.8955     1.0000     0.1045     0.9766     0.9265     0.0501
 13 H      0.9086     1.0000     0.0914     0.9792     0.9298     0.0494
 14 H      0.9298     1.0000     0.0702     0.9929     0.9407     0.0523
 15 C      6.1269     6.0000    -0.1269     4.0291     3.7199     0.3092
 16 C      6.2064     6.0000    -0.2064     3.9846     3.6623     0.3223
 17 C      6.2154     6.0000    -0.2154     3.9881     3.6545     0.3337
 18 C      6.1368     6.0000    -0.1368     3.9821     3.6709     0.3112
 19 C      6.1932     6.0000    -0.1932     4.0146     3.6973     0.3173
 20 H      0.9089     1.0000     0.0911     0.9826     0.9304     0.0522
 21 H      0.9091     1.0000     0.0909     0.9866     0.9358     0.0507
 22 H      0.9149     1.0000     0.0851     0.9782     0.9238     0.0544
 23 H      0.8950     1.0000     0.1050     0.9810     0.9301     0.0509
 24 H      0.9127     1.0000     0.0873     0.9812     0.9273     0.0540
 25 H      0.9048     1.0000     0.0952     0.9834     0.9310     0.0524
 26 H      0.9171     1.0000     0.0829     0.9868     0.9376     0.0493
 27 H      0.9227     1.0000     0.0773     0.9808     0.9298     0.0510
 28 H      0.9069     1.0000     0.0931     0.9800     0.9274     0.0526
 29 H      0.9215     1.0000     0.0785     0.9837     0.9310     0.0527
 30 C      6.2367     6.0000    -0.2367     4.0351     3.6961     0.3390
 31 C      6.1490     6.0000    -0.1490     3.9785     3.6532     0.3253
 32 C      6.2080     6.0000    -0.2080     4.0268     3.7034     0.3235
 33 C      6.1935     6.0000    -0.1935     4.0075     3.6794     0.3281
 34 C      6.1347     6.0000    -0.1347     3.9791     3.6500     0.3291
 35 H      0.9113     1.0000     0.0887     0.9792     0.9235     0.0557
 36 H      0.9001     1.0000     0.0999     0.9804     0.9228     0.0575
 37 H      0.8935     1.0000     0.1065     0.9798     0.9297     0.0501
 38 H      0.9133     1.0000     0.0867     0.9793     0.9245     0.0547
 39 H      0.9094     1.0000     0.0906     0.9853     0.9335     0.0518
 40 H      0.9089     1.0000     0.0911     0.9802     0.9294     0.0509
 41 H      0.8960     1.0000     0.1040     0.9691     0.9201     0.0489
 42 H      0.9116     1.0000     0.0884     0.9748     0.9213     0.0534
 43 H      0.9132     1.0000     0.0868     0.9866     0.9338     0.0528
 44 H      0.9120     1.0000     0.0880     0.9847     0.9320     0.0526
 45 C      6.1498     6.0000    -0.1498     3.9671     3.6436     0.3235
 46 C      6.1916     6.0000    -0.1916     4.0059     3.6808     0.3252
 47 C      6.1763     6.0000    -0.1763     3.9878     3.6624     0.3254
 48 C      6.1600     6.0000    -0.1600     3.9981     3.6789     0.3192
 49 C      6.1840     6.0000    -0.1840     4.0023     3.6754     0.3269
 50 H      0.9213     1.0000     0.0787     0.9869     0.9343     0.0526
 51 H      0.9115     1.0000     0.0885     0.9842     0.9320     0.0522
 52 H      0.9199     1.0000     0.0801     0.9913     0.9414     0.0499
 53 H      0.9068     1.0000     0.0932     0.9822     0.9298     0.0525
 54 H      0.9198     1.0000     0.0802     0.9874     0.9328     0.0546
 55 H      0.9074     1.0000     0.0926     0.9890     0.9379     0.0511
 56 H      0.9164     1.0000     0.0836     0.9905     0.9402     0.0503
 57 H      0.9091     1.0000     0.0909     0.9841     0.9329     0.0512
 58 H      0.9034     1.0000     0.0966     0.9849     0.9332     0.0517
 59 H      0.9226     1.0000     0.0774     0.9930     0.9424     0.0506
 60 C      6.1677     6.0000    -0.1677     4.0250     3.6973     0.3277
 61 C      6.1127     6.0000    -0.1127     3.9587     3.6411     0.3177
 62 C      6.1760     6.0000    -0.1760     3.9966     3.6745     0.3221
 63 C      6.1905     6.0000    -0.1905     4.0180     3.6955     0.3225
 64 C      6.1527     6.0000    -0.1527     4.0009     3.6815     0.3194
 65 H      0.8995     1.0000     0.1005     0.9849     0.9333     0.0515
 66 H      0.9265     1.0000     0.0735     0.9935     0.9379     0.0556
 67 H      0.9625     1.0000     0.0375     1.0280     0.9708     0.0573
 68 H      0.9120     1.0000     0.0880     0.9894     0.9381     0.0513
 69 H      0.9209     1.0000     0.0791     0.9868     0.9348     0.0520
 70 H      0.9245     1.0000     0.0755     0.9920     0.9397     0.0523
 71 H      0.9191     1.0000     0.0809     0.9839     0.9310     0.0530
 72 H      0.9142     1.0000     0.0858     0.9856     0.9333     0.0523
 73 H      0.9081     1.0000     0.0919     0.9845     0.9331     0.0514
 74 H      0.9209     1.0000     0.0791     0.9874     0.9344     0.0531
 75 C      6.1142     6.0000    -0.1142     3.9811     3.6580     0.3231
 76 C      6.2209     6.0000    -0.2209     4.0145     3.6906     0.3239
 77 C      6.1691     6.0000    -0.1691     3.9991     3.6885     0.3106
 78 C      6.1150     6.0000    -0.1150     3.9717     3.6609     0.3108
 79 C      6.2082     6.0000    -0.2082     4.0315     3.7071     0.3245
 80 H      0.9164     1.0000     0.0836     0.9891     0.9383     0.0509
 81 H      0.9185     1.0000     0.0815     0.9895     0.9387     0.0509
 82 H      0.9220     1.0000     0.0780     0.9844     0.9324     0.0520
 83 H      0.9158     1.0000     0.0842     0.9890     0.9352     0.0538
 84 H      0.9282     1.0000     0.0718     0.9853     0.9309     0.0545
 85 H      0.9093     1.0000     0.0907     0.9837     0.9332     0.0505
 86 H      0.9204     1.0000     0.0796     0.9871     0.9361     0.0510
 87 H      0.9215     1.0000     0.0785     0.9866     0.9344     0.0521
 88 H      0.9182     1.0000     0.0818     0.9850     0.9322     0.0528
 89 H      0.9066     1.0000     0.0934     0.9881     0.9374     0.0507

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9067 B(  0-C ,  4-C ) :   0.9107 B(  0-C ,  5-H ) :   0.9459 
B(  0-C ,  6-H ) :   0.9497 B(  1-C ,  2-C ) :   0.9070 B(  1-C ,  7-H ) :   0.9459 
B(  1-C ,  8-H ) :   0.9554 B(  2-C ,  3-C ) :   0.9052 B(  2-C ,  9-H ) :   0.9340 
B(  2-C , 10-H ) :   0.9588 B(  3-C ,  4-C ) :   0.8962 B(  3-C , 11-H ) :   0.9560 
B(  3-C , 12-H ) :   0.9514 B(  4-C , 13-H ) :   0.9431 B(  4-C , 14-H ) :   0.9513 
B( 15-C , 16-C ) :   0.9184 B( 15-C , 19-C ) :   0.9254 B( 15-C , 20-H ) :   0.9494 
B( 15-C , 21-H ) :   0.9508 B( 16-C , 17-C ) :   0.8907 B( 16-C , 22-H ) :   0.9469 
B( 16-C , 23-H ) :   0.9480 B( 17-C , 18-C ) :   0.9043 B( 17-C , 24-H ) :   0.9463 
B( 17-C , 25-H ) :   0.9482 B( 18-C , 19-C ) :   0.9037 B( 18-C , 26-H ) :   0.9570 
B( 18-C , 27-H ) :   0.9577 B( 19-C , 28-H ) :   0.9483 B( 19-C , 29-H ) :   0.9610 
B( 30-C , 31-C ) :   0.9065 B( 30-C , 34-C ) :   0.9097 B( 30-C , 35-H ) :   0.9479 
B( 30-C , 36-H ) :   0.9393 B( 31-C , 32-C ) :   0.9082 B( 31-C , 37-H ) :   0.9535 
B( 31-C , 38-H ) :   0.9543 B( 32-C , 33-C ) :   0.9018 B( 32-C , 39-H ) :   0.9521 
B( 32-C , 40-H ) :   0.9566 B( 33-C , 34-C ) :   0.9024 B( 33-C , 41-H ) :   0.9563 
B( 33-C , 42-H ) :   0.9504 B( 34-C , 43-H ) :   0.9468 B( 34-C , 44-H ) :   0.9450 
B( 45-C , 46-C ) :   0.9048 B( 45-C , 49-C ) :   0.8930 B( 45-C , 50-H ) :   0.9567 
B( 45-C , 51-H ) :   0.9416 B( 46-C , 47-C ) :   0.8982 B( 46-C , 52-H ) :   0.9547 
B( 46-C , 53-H ) :   0.9454 B( 47-C , 48-C ) :   0.9045 B( 47-C , 54-H ) :   0.9505 
B( 47-C , 55-H ) :   0.9470 B( 48-C , 49-C ) :   0.9067 B( 48-C , 56-H ) :   0.9529 
B( 48-C , 57-H ) :   0.9479 B( 49-C , 58-H ) :   0.9419 B( 49-C , 59-H ) :   0.9629 
B( 60-C , 61-C ) :   0.9007 B( 60-C , 64-C ) :   0.9154 B( 60-C , 65-H ) :   0.9445 
B( 60-C , 66-H ) :   0.9524 B( 61-C , 62-C ) :   0.8945 B( 61-C , 67-H ) :   0.9557 
B( 61-C , 68-H ) :   0.9488 B( 62-C , 63-C ) :   0.9084 B( 62-C , 69-H ) :   0.9553 
B( 62-C , 70-H ) :   0.9479 B( 63-C , 64-C ) :   0.9089 B( 63-C , 71-H ) :   0.9544 
B( 63-C , 72-H ) :   0.9525 B( 64-C , 73-H ) :   0.9467 B( 64-C , 74-H ) :   0.9510 
B( 75-C , 76-C ) :   0.9033 B( 75-C , 79-C ) :   0.9139 B( 75-C , 80-H ) :   0.9491 
B( 75-C , 81-H ) :   0.9500 B( 76-C , 77-C ) :   0.9091 B( 76-C , 82-H ) :   0.9552 
B( 76-C , 83-H ) :   0.9481 B( 77-C , 78-C ) :   0.9080 B( 77-C , 84-H ) :   0.9555 
B( 77-C , 85-H ) :   0.9490 B( 78-C , 79-C ) :   0.9044 B( 78-C , 86-H ) :   0.9585 
B( 78-C , 87-H ) :   0.9505 B( 79-C , 88-H ) :   0.9502 B( 79-C , 89-H ) :   0.9492 



                *******************************************
                * 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 :   -0.245082
   1 C :   -0.176905
   2 C :   -0.253195
   3 C :   -0.214574
   4 C :   -0.227534
   5 H :    0.124175
   6 H :    0.091676
   7 H :    0.112732
   8 H :    0.109930
   9 H :    0.128342
  10 H :    0.103789
  11 H :    0.104783
  12 H :    0.126242
  13 H :    0.113579
  14 H :    0.097664
  15 C :   -0.178094
  16 C :   -0.257543
  17 C :   -0.257534
  18 C :   -0.195963
  19 C :   -0.242678
  20 H :    0.115455
  21 H :    0.113967
  22 H :    0.108723
  23 H :    0.130610
  24 H :    0.110593
  25 H :    0.120135
  26 H :    0.109931
  27 H :    0.104468
  28 H :    0.116242
  29 H :    0.107498
  30 C :   -0.268745
  31 C :   -0.210928
  32 C :   -0.252658
  33 C :   -0.244573
  34 C :   -0.193080
  35 H :    0.114565
  36 H :    0.121816
  37 H :    0.129898
  38 H :    0.113313
  39 H :    0.115876
  40 H :    0.116164
  41 H :    0.133811
  42 H :    0.110437
  43 H :    0.113927
  44 H :    0.110104
  45 C :   -0.206486
  46 C :   -0.238501
  47 C :   -0.222305
  48 C :   -0.214232
  49 C :   -0.229333
  50 H :    0.104676
  51 H :    0.112315
  52 H :    0.106955
  53 H :    0.115909
  54 H :    0.107016
  55 H :    0.115628
  56 H :    0.110559
  57 H :    0.114808
  58 H :    0.118635
  59 H :    0.104536
  60 C :   -0.216452
  61 C :   -0.171965
  62 C :   -0.233048
  63 C :   -0.233847
  64 C :   -0.204094
  65 H :    0.121541
  66 H :    0.100167
  67 H :    0.069781
  68 H :    0.112553
  69 H :    0.107076
  70 H :    0.103809
  71 H :    0.106976
  72 H :    0.111240
  73 H :    0.115901
  74 H :    0.103423
  75 C :   -0.175957
  76 C :   -0.265558
  77 C :   -0.215487
  78 C :   -0.175742
  79 C :   -0.246634
  80 H :    0.107285
  81 H :    0.106396
  82 H :    0.105163
  83 H :    0.110556
  84 H :    0.099437
  85 H :    0.114632
  86 H :    0.105545
  87 H :    0.103456
  88 H :    0.105342
  89 H :    0.116968
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.267746
   1 C :   -0.260435
   2 C :   -0.265385
   3 C :   -0.255767
   4 C :   -0.263232
   5 H :    0.131169
   6 H :    0.138935
   7 H :    0.132069
   8 H :    0.134801
   9 H :    0.133425
  10 H :    0.137058
  11 H :    0.133018
  12 H :    0.126883
  13 H :    0.119820
  14 H :    0.136249
  15 C :   -0.271545
  16 C :   -0.280536
  17 C :   -0.250613
  18 C :   -0.273560
  19 C :   -0.277606
  20 H :    0.143218
  21 H :    0.138645
  22 H :    0.142004
  23 H :    0.129289
  24 H :    0.136638
  25 H :    0.123319
  26 H :    0.125329
  27 H :    0.125909
  28 H :    0.137529
  29 H :    0.136359
  30 C :   -0.268974
  31 C :   -0.270556
  32 C :   -0.256232
  33 C :   -0.258099
  34 C :   -0.243546
  35 H :    0.132920
  36 H :    0.138990
  37 H :    0.121422
  38 H :    0.141538
  39 H :    0.124875
  40 H :    0.124724
  41 H :    0.122568
  42 H :    0.131412
  43 H :    0.129215
  44 H :    0.127306
  45 C :   -0.272873
  46 C :   -0.252767
  47 C :   -0.256324
  48 C :   -0.261347
  49 C :   -0.245562
  50 H :    0.137595
  51 H :    0.131597
  52 H :    0.109331
  53 H :    0.133277
  54 H :    0.138294
  55 H :    0.126244
  56 H :    0.126430
  57 H :    0.129985
  58 H :    0.128906
  59 H :    0.123975
  60 C :   -0.256177
  61 C :   -0.263549
  62 C :   -0.268582
  63 C :   -0.267142
  64 C :   -0.268964
  65 H :    0.133997
  66 H :    0.141019
  67 H :    0.138475
  68 H :    0.132324
  69 H :    0.129551
  70 H :    0.130990
  71 H :    0.132740
  72 H :    0.130067
  73 H :    0.132927
  74 H :    0.136628
  75 C :   -0.239960
  76 C :   -0.275769
  77 C :   -0.289779
  78 C :   -0.280114
  79 C :   -0.250161
  80 H :    0.127020
  81 H :    0.125111
  82 H :    0.130678
  83 H :    0.135115
  84 H :    0.147396
  85 H :    0.135016
  86 H :    0.134855
  87 H :    0.137097
  88 H :    0.131410
  89 H :    0.128218

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.797797  s :     2.797797
      pz      :     1.002223  p :     3.017467
      px      :     1.017038
      py      :     0.998206
      dz2     :     0.090448  d :     0.409130
      dxz     :     0.054743
      dyz     :     0.116203
      dx2y2   :     0.101846
      dxy     :     0.045890
      f0      :     0.007554  f :     0.043352
      f+1     :     0.006989
      f-1     :     0.007868
      f+2     :     0.004669
      f-2     :     0.005664
      f+3     :     0.006338
      f-3     :     0.004269
  1 C s       :     2.791793  s :     2.791793
      pz      :     1.005111  p :     3.026446
      px      :     1.026015
      py      :     0.995320
      dz2     :     0.066452  d :     0.398711
      dxz     :     0.083848
      dyz     :     0.097195
      dx2y2   :     0.087478
      dxy     :     0.063738
      f0      :     0.008645  f :     0.043485
      f+1     :     0.003465
      f-1     :     0.008220
      f+2     :     0.005588
      f-2     :     0.006239
      f+3     :     0.006365
      f-3     :     0.004962
  2 C s       :     2.806647  s :     2.806647
      pz      :     0.994306  p :     3.021966
      px      :     1.033796
      py      :     0.993864
      dz2     :     0.105532  d :     0.394371
      dxz     :     0.058706
      dyz     :     0.094742
      dx2y2   :     0.034944
      dxy     :     0.100447
      f0      :     0.006786  f :     0.042400
      f+1     :     0.007394
      f-1     :     0.007600
      f+2     :     0.007754
      f-2     :     0.005352
      f+3     :     0.002828
      f-3     :     0.004686
  3 C s       :     2.786314  s :     2.786314
      pz      :     0.999359  p :     3.029605
      px      :     1.037899
      py      :     0.992347
      dz2     :     0.060490  d :     0.396399
      dxz     :     0.096114
      dyz     :     0.094400
      dx2y2   :     0.082584
      dxy     :     0.062812
      f0      :     0.006530  f :     0.043449
      f+1     :     0.003244
      f-1     :     0.009113
      f+2     :     0.006509
      f-2     :     0.006624
      f+3     :     0.007422
      f-3     :     0.004007
  4 C s       :     2.771627  s :     2.771627
      pz      :     1.001550  p :     3.037176
      px      :     1.033055
      py      :     1.002571
      dz2     :     0.095035  d :     0.408812
      dxz     :     0.070165
      dyz     :     0.101964
      dx2y2   :     0.051915
      dxy     :     0.089733
      f0      :     0.008449  f :     0.045618
      f+1     :     0.005132
      f-1     :     0.010164
      f+2     :     0.005954
      f-2     :     0.005652
      f+3     :     0.003881
      f-3     :     0.006385
  5 H s       :     0.803875  s :     0.803875
      pz      :     0.022680  p :     0.064956
      px      :     0.015581
      py      :     0.026695
  6 H s       :     0.803874  s :     0.803874
      pz      :     0.011756  p :     0.057191
      px      :     0.033633
      py      :     0.011803
  7 H s       :     0.802429  s :     0.802429
      pz      :     0.022851  p :     0.065502
      px      :     0.025435
      py      :     0.017216
  8 H s       :     0.798358  s :     0.798358
      pz      :     0.017273  p :     0.066841
      px      :     0.034827
      py      :     0.014741
  9 H s       :     0.808320  s :     0.808320
      pz      :     0.011442  p :     0.058255
      px      :     0.022381
      py      :     0.024432
 10 H s       :     0.800076  s :     0.800076
      pz      :     0.014127  p :     0.062866
      px      :     0.030939
      py      :     0.017800
 11 H s       :     0.801382  s :     0.801382
      pz      :     0.024548  p :     0.065600
      px      :     0.025501
      py      :     0.015551
 12 H s       :     0.804724  s :     0.804724
      pz      :     0.020728  p :     0.068393
      px      :     0.032958
      py      :     0.014707
 13 H s       :     0.805670  s :     0.805670
      pz      :     0.025031  p :     0.074510
      px      :     0.026152
      py      :     0.023327
 14 H s       :     0.795204  s :     0.795204
      pz      :     0.017127  p :     0.068548
      px      :     0.031234
      py      :     0.020187
 15 C s       :     2.755974  s :     2.755974
      pz      :     0.990906  p :     3.018952
      px      :     1.014672
      py      :     1.013375
      dz2     :     0.083613  d :     0.444305
      dxz     :     0.117538
      dyz     :     0.067309
      dx2y2   :     0.102427
      dxy     :     0.073419
      f0      :     0.008058  f :     0.052313
      f+1     :     0.008215
      f-1     :     0.006300
      f+2     :     0.004760
      f-2     :     0.009804
      f+3     :     0.008328
      f-3     :     0.006848
 16 C s       :     2.767677  s :     2.767677
      pz      :     0.993871  p :     3.029207
      px      :     1.015537
      py      :     1.019799
      dz2     :     0.086177  d :     0.433849
      dxz     :     0.085103
      dyz     :     0.089361
      dx2y2   :     0.066714
      dxy     :     0.106495
      f0      :     0.008119  f :     0.049802
      f+1     :     0.009136
      f-1     :     0.005424
      f+2     :     0.006822
      f-2     :     0.005619
      f+3     :     0.008883
      f-3     :     0.005798
 17 C s       :     2.792856  s :     2.792856
      pz      :     0.990616  p :     3.018228
      px      :     1.002282
      py      :     1.025330
      dz2     :     0.088934  d :     0.396310
      dxz     :     0.103417
      dyz     :     0.063374
      dx2y2   :     0.070132
      dxy     :     0.070454
      f0      :     0.006197  f :     0.043220
      f+1     :     0.008324
      f-1     :     0.005997
      f+2     :     0.004622
      f-2     :     0.007786
      f+3     :     0.004193
      f-3     :     0.006101
 18 C s       :     2.754344  s :     2.754344
      pz      :     1.010219  p :     3.028526
      px      :     0.992130
      py      :     1.026177
      dz2     :     0.113602  d :     0.439306
      dxz     :     0.078201
      dyz     :     0.058177
      dx2y2   :     0.087154
      dxy     :     0.102171
      f0      :     0.005480  f :     0.051384
      f+1     :     0.007685
      f-1     :     0.007985
      f+2     :     0.010384
      f-2     :     0.005533
      f+3     :     0.008730
      f-3     :     0.005587
 19 C s       :     2.756590  s :     2.756590
      pz      :     1.003039  p :     3.018575
      px      :     0.993637
      py      :     1.021899
      dz2     :     0.105008  d :     0.450405
      dxz     :     0.087412
      dyz     :     0.098809
      dx2y2   :     0.084494
      dxy     :     0.074682
      f0      :     0.010103  f :     0.052036
      f+1     :     0.008060
      f-1     :     0.006476
      f+2     :     0.008730
      f-2     :     0.007412
      f+3     :     0.004132
      f-3     :     0.007125
 20 H s       :     0.794185  s :     0.794185
      pz      :     0.026073  p :     0.062597
      px      :     0.018540
      py      :     0.017983
 21 H s       :     0.796638  s :     0.796638
      pz      :     0.015402  p :     0.064718
      px      :     0.014410
      py      :     0.034906
 22 H s       :     0.798289  s :     0.798289
      pz      :     0.013155  p :     0.059707
      px      :     0.023804
      py      :     0.022748
 23 H s       :     0.802183  s :     0.802183
      pz      :     0.025121  p :     0.068528
      px      :     0.016860
      py      :     0.026547
 24 H s       :     0.802827  s :     0.802827
      pz      :     0.021419  p :     0.060535
      px      :     0.020806
      py      :     0.018309
 25 H s       :     0.809185  s :     0.809185
      pz      :     0.014268  p :     0.067496
      px      :     0.016489
      py      :     0.036738
 26 H s       :     0.802156  s :     0.802156
      pz      :     0.034999  p :     0.072515
      px      :     0.017947
      py      :     0.019569
 27 H s       :     0.805387  s :     0.805387
      pz      :     0.015943  p :     0.068704
      px      :     0.022435
      py      :     0.030326
 28 H s       :     0.799493  s :     0.799493
      pz      :     0.018914  p :     0.062978
      px      :     0.016386
      py      :     0.027678
 29 H s       :     0.795723  s :     0.795723
      pz      :     0.015710  p :     0.067918
      px      :     0.031417
      py      :     0.020791
 30 C s       :     2.804091  s :     2.804091
      pz      :     0.986590  p :     3.023040
      px      :     1.001988
      py      :     1.034462
      dz2     :     0.081795  d :     0.399580
      dxz     :     0.092921
      dyz     :     0.074909
      dx2y2   :     0.052653
      dxy     :     0.097301
      f0      :     0.008690  f :     0.042264
      f+1     :     0.007974
      f-1     :     0.004567
      f+2     :     0.004688
      f-2     :     0.005549
      f+3     :     0.005865
      f-3     :     0.004931
 31 C s       :     2.776382  s :     2.776382
      pz      :     0.984490  p :     3.038457
      px      :     0.999928
      py      :     1.054039
      dz2     :     0.070589  d :     0.411609
      dxz     :     0.111892
      dyz     :     0.086899
      dx2y2   :     0.072409
      dxy     :     0.069820
      f0      :     0.008731  f :     0.044107
      f+1     :     0.006760
      f-1     :     0.003654
      f+2     :     0.007364
      f-2     :     0.006133
      f+3     :     0.004634
      f-3     :     0.006832
 32 C s       :     2.775323  s :     2.775323
      pz      :     0.988978  p :     3.033583
      px      :     0.995046
      py      :     1.049560
      dz2     :     0.103892  d :     0.402995
      dxz     :     0.090759
      dyz     :     0.062555
      dx2y2   :     0.053266
      dxy     :     0.092523
      f0      :     0.006052  f :     0.044329
      f+1     :     0.008699
      f-1     :     0.008002
      f+2     :     0.007240
      f-2     :     0.006448
      f+3     :     0.003943
      f-3     :     0.003946
 33 C s       :     2.781867  s :     2.781867
      pz      :     1.005264  p :     3.031625
      px      :     0.993514
      py      :     1.032847
      dz2     :     0.060006  d :     0.400785
      dxz     :     0.094606
      dyz     :     0.099732
      dx2y2   :     0.082224
      dxy     :     0.064217
      f0      :     0.007145  f :     0.043823
      f+1     :     0.009807
      f-1     :     0.002609
      f+2     :     0.006552
      f-2     :     0.005846
      f+3     :     0.005601
      f-3     :     0.006261
 34 C s       :     2.797192  s :     2.797192
      pz      :     0.988477  p :     3.030724
      px      :     1.006136
      py      :     1.036111
      dz2     :     0.093797  d :     0.374830
      dxz     :     0.091816
      dyz     :     0.062744
      dx2y2   :     0.064356
      dxy     :     0.062117
      f0      :     0.006215  f :     0.040800
      f+1     :     0.008536
      f-1     :     0.006778
      f+2     :     0.005020
      f-2     :     0.005637
      f+3     :     0.003379
      f-3     :     0.005237
 35 H s       :     0.806142  s :     0.806142
      pz      :     0.014958  p :     0.060938
      px      :     0.018986
      py      :     0.026994
 36 H s       :     0.806565  s :     0.806565
      pz      :     0.016897  p :     0.054445
      px      :     0.014011
      py      :     0.023537
 37 H s       :     0.805642  s :     0.805642
      pz      :     0.026330  p :     0.072937
      px      :     0.021097
      py      :     0.025509
 38 H s       :     0.793741  s :     0.793741
      pz      :     0.019326  p :     0.064722
      px      :     0.014338
      py      :     0.031058
 39 H s       :     0.806492  s :     0.806492
      pz      :     0.014977  p :     0.068632
      px      :     0.030102
      py      :     0.023553
 40 H s       :     0.805257  s :     0.805257
      pz      :     0.015408  p :     0.070019
      px      :     0.019508
      py      :     0.035104
 41 H s       :     0.804735  s :     0.804735
      pz      :     0.024886  p :     0.072697
      px      :     0.018282
      py      :     0.029529
 42 H s       :     0.805448  s :     0.805448
      pz      :     0.020700  p :     0.063140
      px      :     0.013488
      py      :     0.028952
 43 H s       :     0.801871  s :     0.801871
      pz      :     0.015824  p :     0.068914
      px      :     0.015523
      py      :     0.037567
 44 H s       :     0.806952  s :     0.806952
      pz      :     0.016926  p :     0.065742
      px      :     0.026272
      py      :     0.022545
 45 C s       :     2.789018  s :     2.789018
      pz      :     1.007107  p :     3.026938
      px      :     1.013837
      py      :     1.005994
      dz2     :     0.068238  d :     0.409857
      dxz     :     0.072033
      dyz     :     0.103079
      dx2y2   :     0.088033
      dxy     :     0.078474
      f0      :     0.006855  f :     0.047060
      f+1     :     0.004895
      f-1     :     0.007961
      f+2     :     0.004594
      f-2     :     0.009319
      f+3     :     0.004692
      f-3     :     0.008744
 46 C s       :     2.789074  s :     2.789074
      pz      :     0.978793  p :     3.035076
      px      :     1.025837
      py      :     1.030446
      dz2     :     0.083588  d :     0.386134
      dxz     :     0.092489
      dyz     :     0.065099
      dx2y2   :     0.067986
      dxy     :     0.076972
      f0      :     0.006349  f :     0.042484
      f+1     :     0.004577
      f-1     :     0.008648
      f+2     :     0.006824
      f-2     :     0.004460
      f+3     :     0.006848
      f-3     :     0.004779
 47 C s       :     2.795250  s :     2.795250
      pz      :     0.980119  p :     3.024797
      px      :     1.022805
      py      :     1.021873
      dz2     :     0.085242  d :     0.393107
      dxz     :     0.055117
      dyz     :     0.101837
      dx2y2   :     0.082792
      dxy     :     0.068120
      f0      :     0.006139  f :     0.043170
      f+1     :     0.006290
      f-1     :     0.006748
      f+2     :     0.004170
      f-2     :     0.008381
      f+3     :     0.006943
      f-3     :     0.004499
 48 C s       :     2.784429  s :     2.784429
      pz      :     1.001904  p :     3.034933
      px      :     1.013466
      py      :     1.019563
      dz2     :     0.078509  d :     0.397537
      dxz     :     0.080549
      dyz     :     0.071680
      dx2y2   :     0.068280
      dxy     :     0.098520
      f0      :     0.004825  f :     0.044449
      f+1     :     0.006876
      f-1     :     0.006677
      f+2     :     0.008756
      f-2     :     0.004314
      f+3     :     0.004564
      f-3     :     0.008438
 49 C s       :     2.796738  s :     2.796738
      pz      :     0.986676  p :     3.028543
      px      :     1.014629
      py      :     1.027239
      dz2     :     0.091683  d :     0.378506
      dxz     :     0.073651
      dyz     :     0.085644
      dx2y2   :     0.075051
      dxy     :     0.052477
      f0      :     0.008512  f :     0.041775
      f+1     :     0.005393
      f-1     :     0.005854
      f+2     :     0.005308
      f-2     :     0.008266
      f+3     :     0.005807
      f-3     :     0.002635
 50 H s       :     0.798283  s :     0.798283
      pz      :     0.024051  p :     0.064122
      px      :     0.019613
      py      :     0.020458
 51 H s       :     0.805269  s :     0.805269
      pz      :     0.014987  p :     0.063134
      px      :     0.033298
      py      :     0.014848
 52 H s       :     0.812931  s :     0.812931
      pz      :     0.018089  p :     0.077738
      px      :     0.025502
      py      :     0.034147
 53 H s       :     0.804328  s :     0.804328
      pz      :     0.022302  p :     0.062394
      px      :     0.026487
      py      :     0.013605
 54 H s       :     0.799448  s :     0.799448
      pz      :     0.020981  p :     0.062257
      px      :     0.018768
      py      :     0.022508
 55 H s       :     0.806813  s :     0.806813
      pz      :     0.014794  p :     0.066943
      px      :     0.037357
      py      :     0.014792
 56 H s       :     0.803081  s :     0.803081
      pz      :     0.031441  p :     0.070489
      px      :     0.023187
      py      :     0.015861
 57 H s       :     0.804770  s :     0.804770
      pz      :     0.014922  p :     0.065245
      px      :     0.028038
      py      :     0.022285
 58 H s       :     0.805755  s :     0.805755
      pz      :     0.014121  p :     0.065338
      px      :     0.036074
      py      :     0.015144
 59 H s       :     0.800757  s :     0.800757
      pz      :     0.022144  p :     0.075269
      px      :     0.021189
      py      :     0.031936
 60 C s       :     2.797563  s :     2.797563
      pz      :     1.020514  p :     3.020521
      px      :     0.991844
      py      :     1.008163
      dz2     :     0.063530  d :     0.394167
      dxz     :     0.075632
      dyz     :     0.070885
      dx2y2   :     0.096618
      dxy     :     0.087501
      f0      :     0.004693  f :     0.043926
      f+1     :     0.004928
      f-1     :     0.003921
      f+2     :     0.007844
      f-2     :     0.005886
      f+3     :     0.007301
      f-3     :     0.009353
 61 C s       :     2.777051  s :     2.777051
      pz      :     1.028076  p :     3.030764
      px      :     0.992787
      py      :     1.009901
      dz2     :     0.058151  d :     0.409762
      dxz     :     0.083953
      dyz     :     0.071088
      dx2y2   :     0.094487
      dxy     :     0.102082
      f0      :     0.004618  f :     0.045973
      f+1     :     0.005856
      f-1     :     0.005545
      f+2     :     0.006058
      f-2     :     0.006162
      f+3     :     0.009619
      f-3     :     0.008116
 62 C s       :     2.776956  s :     2.776956
      pz      :     1.023325  p :     3.028916
      px      :     1.001313
      py      :     1.004278
      dz2     :     0.053267  d :     0.415369
      dxz     :     0.095339
      dyz     :     0.080087
      dx2y2   :     0.092575
      dxy     :     0.094101
      f0      :     0.003869  f :     0.047341
      f+1     :     0.006932
      f-1     :     0.006878
      f+2     :     0.005710
      f-2     :     0.005206
      f+3     :     0.011197
      f-3     :     0.007550
 63 C s       :     2.783132  s :     2.783132
      pz      :     1.020377  p :     3.019764
      px      :     0.994765
      py      :     1.004621
      dz2     :     0.104478  d :     0.418197
      dxz     :     0.073951
      dyz     :     0.035339
      dx2y2   :     0.117362
      dxy     :     0.087068
      f0      :     0.006631  f :     0.046048
      f+1     :     0.004924
      f-1     :     0.002902
      f+2     :     0.007588
      f-2     :     0.007414
      f+3     :     0.007895
      f-3     :     0.008694
 64 C s       :     2.784704  s :     2.784704
      pz      :     1.016783  p :     3.025594
      px      :     1.003445
      py      :     1.005365
      dz2     :     0.050736  d :     0.412448
      dxz     :     0.101504
      dyz     :     0.082346
      dx2y2   :     0.085432
      dxy     :     0.092431
      f0      :     0.003469  f :     0.046218
      f+1     :     0.005997
      f-1     :     0.008821
      f+2     :     0.004676
      f-2     :     0.006034
      f+3     :     0.007663
      f-3     :     0.009559
 65 H s       :     0.803028  s :     0.803028
      pz      :     0.033441  p :     0.062975
      px      :     0.015612
      py      :     0.013922
 66 H s       :     0.799826  s :     0.799826
      pz      :     0.020579  p :     0.059156
      px      :     0.013359
      py      :     0.025218
 67 H s       :     0.795673  s :     0.795673
      pz      :     0.022739  p :     0.065851
      px      :     0.018457
      py      :     0.024655
 68 H s       :     0.798791  s :     0.798791
      pz      :     0.033162  p :     0.068886
      px      :     0.019723
      py      :     0.016001
 69 H s       :     0.802583  s :     0.802583
      pz      :     0.030764  p :     0.067867
      px      :     0.021817
      py      :     0.015285
 70 H s       :     0.804379  s :     0.804379
      pz      :     0.021993  p :     0.064631
      px      :     0.017957
      py      :     0.024681
 71 H s       :     0.803125  s :     0.803125
      pz      :     0.035897  p :     0.064136
      px      :     0.014126
      py      :     0.014113
 72 H s       :     0.805081  s :     0.805081
      pz      :     0.015969  p :     0.064851
      px      :     0.014274
      py      :     0.034608
 73 H s       :     0.802368  s :     0.802368
      pz      :     0.025882  p :     0.064705
      px      :     0.024275
      py      :     0.014548
 74 H s       :     0.800232  s :     0.800232
      pz      :     0.027019  p :     0.063140
      px      :     0.017337
      py      :     0.018784
 75 C s       :     2.791287  s :     2.791287
      pz      :     0.985186  p :     3.017081
      px      :     0.999750
      py      :     1.032145
      dz2     :     0.094134  d :     0.389763
      dxz     :     0.103756
      dyz     :     0.063078
      dx2y2   :     0.077635
      dxy     :     0.051160
      f0      :     0.006871  f :     0.041830
      f+1     :     0.007732
      f-1     :     0.006114
      f+2     :     0.005210
      f-2     :     0.007532
      f+3     :     0.003135
      f-3     :     0.005237
 76 C s       :     2.772780  s :     2.772780
      pz      :     0.990645  p :     3.031730
      px      :     1.009843
      py      :     1.031242
      dz2     :     0.092414  d :     0.423190
      dxz     :     0.105332
      dyz     :     0.057610
      dx2y2   :     0.068715
      dxy     :     0.099119
      f0      :     0.008515  f :     0.048069
      f+1     :     0.008739
      f-1     :     0.006108
      f+2     :     0.006706
      f-2     :     0.004491
      f+3     :     0.006769
      f-3     :     0.006741
 77 C s       :     2.753393  s :     2.753393
      pz      :     1.002903  p :     3.020440
      px      :     1.010747
      py      :     1.006790
      dz2     :     0.089045  d :     0.461518
      dxz     :     0.120218
      dyz     :     0.086244
      dx2y2   :     0.083400
      dxy     :     0.082611
      f0      :     0.010680  f :     0.054428
      f+1     :     0.008756
      f-1     :     0.006093
      f+2     :     0.007807
      f-2     :     0.006603
      f+3     :     0.005605
      f-3     :     0.008884
 78 C s       :     2.759871  s :     2.759871
      pz      :     1.007282  p :     3.018649
      px      :     0.997300
      py      :     1.014067
      dz2     :     0.127122  d :     0.449734
      dxz     :     0.104181
      dyz     :     0.076337
      dx2y2   :     0.037803
      dxy     :     0.104290
      f0      :     0.008769  f :     0.051861
      f+1     :     0.009409
      f-1     :     0.009910
      f+2     :     0.009125
      f-2     :     0.006258
      f+3     :     0.006352
      f-3     :     0.002037
 79 C s       :     2.790870  s :     2.790870
      pz      :     0.998289  p :     3.022936
      px      :     0.996514
      py      :     1.028134
      dz2     :     0.056097  d :     0.392206
      dxz     :     0.090072
      dyz     :     0.111031
      dx2y2   :     0.080720
      dxy     :     0.054285
      f0      :     0.007275  f :     0.044148
      f+1     :     0.011483
      f-1     :     0.002371
      f+2     :     0.006807
      f-2     :     0.006060
      f+3     :     0.003160
      f-3     :     0.006991
 80 H s       :     0.804022  s :     0.804022
      pz      :     0.015181  p :     0.068958
      px      :     0.016239
      py      :     0.037537
 81 H s       :     0.805175  s :     0.805175
      pz      :     0.020541  p :     0.069714
      px      :     0.027792
      py      :     0.021381
 82 H s       :     0.801834  s :     0.801834
      pz      :     0.015830  p :     0.067488
      px      :     0.018847
      py      :     0.032811
 83 H s       :     0.800601  s :     0.800601
      pz      :     0.027385  p :     0.064283
      px      :     0.017499
      py      :     0.019399
 84 H s       :     0.791072  s :     0.791072
      pz      :     0.014724  p :     0.061533
      px      :     0.015297
      py      :     0.031512
 85 H s       :     0.798661  s :     0.798661
      pz      :     0.026390  p :     0.066322
      px      :     0.016621
      py      :     0.023311
 86 H s       :     0.798927  s :     0.798927
      pz      :     0.015584  p :     0.066219
      px      :     0.022563
      py      :     0.028072
 87 H s       :     0.798193  s :     0.798193
      pz      :     0.014263  p :     0.064711
      px      :     0.020895
      py      :     0.029552
 88 H s       :     0.805495  s :     0.805495
      pz      :     0.018716  p :     0.063094
      px      :     0.013891
      py      :     0.030488
 89 H s       :     0.805003  s :     0.805003
      pz      :     0.023386  p :     0.066779
      px      :     0.014951
      py      :     0.028441


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

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

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.2451     6.0000    -0.2451     3.9901     3.6616     0.3284
  1 C      6.1769     6.0000    -0.1769     3.9903     3.6748     0.3154
  2 C      6.2532     6.0000    -0.2532     3.9893     3.6594     0.3300
  3 C      6.2146     6.0000    -0.2146     3.9835     3.6644     0.3192
  4 C      6.2275     6.0000    -0.2275     3.9839     3.6684     0.3156
  5 H      0.8758     1.0000     0.1242     0.9788     0.9278     0.0510
  6 H      0.9083     1.0000     0.0917     0.9865     0.9300     0.0566
  7 H      0.8873     1.0000     0.1127     0.9821     0.9319     0.0502
  8 H      0.8901     1.0000     0.1099     0.9782     0.9277     0.0506
  9 H      0.8717     1.0000     0.1283     0.9705     0.9178     0.0527
 10 H      0.8962     1.0000     0.1038     0.9751     0.9209     0.0543
 11 H      0.8952     1.0000     0.1048     0.9794     0.9274     0.0520
 12 H      0.8738     1.0000     0.1262     0.9700     0.9209     0.0491
 13 H      0.8864     1.0000     0.1136     0.9765     0.9283     0.0482
 14 H      0.9023     1.0000     0.0977     0.9832     0.9321     0.0512
 15 C      6.1781     6.0000    -0.1781     4.0161     3.7110     0.3051
 16 C      6.2575     6.0000    -0.2575     3.9823     3.6646     0.3177
 17 C      6.2575     6.0000    -0.2575     3.9660     3.6367     0.3294
 18 C      6.1960     6.0000    -0.1960     3.9616     3.6543     0.3073
 19 C      6.2427     6.0000    -0.2427     3.9926     3.6795     0.3131
 20 H      0.8845     1.0000     0.1155     0.9763     0.9252     0.0511
 21 H      0.8860     1.0000     0.1140     0.9784     0.9287     0.0497
 22 H      0.8913     1.0000     0.1087     0.9710     0.9177     0.0533
 23 H      0.8694     1.0000     0.1306     0.9752     0.9256     0.0496
 24 H      0.8894     1.0000     0.1106     0.9739     0.9210     0.0529
 25 H      0.8799     1.0000     0.1201     0.9773     0.9262     0.0511
 26 H      0.8901     1.0000     0.1099     0.9780     0.9298     0.0482
 27 H      0.8955     1.0000     0.1045     0.9747     0.9249     0.0499
 28 H      0.8838     1.0000     0.1162     0.9729     0.9213     0.0516
 29 H      0.8925     1.0000     0.1075     0.9751     0.9237     0.0515
 30 C      6.2687     6.0000    -0.2687     4.0154     3.6815     0.3339
 31 C      6.2109     6.0000    -0.2109     3.9766     3.6553     0.3213
 32 C      6.2527     6.0000    -0.2527     4.0006     3.6813     0.3192
 33 C      6.2446     6.0000    -0.2446     3.9970     3.6734     0.3236
 34 C      6.1931     6.0000    -0.1931     3.9771     3.6524     0.3247
 35 H      0.8854     1.0000     0.1146     0.9732     0.9188     0.0544
 36 H      0.8782     1.0000     0.1218     0.9730     0.9166     0.0564
 37 H      0.8701     1.0000     0.1299     0.9730     0.9240     0.0490
 38 H      0.8867     1.0000     0.1133     0.9686     0.9151     0.0535
 39 H      0.8841     1.0000     0.1159     0.9776     0.9270     0.0506
 40 H      0.8838     1.0000     0.1162     0.9711     0.9213     0.0498
 41 H      0.8662     1.0000     0.1338     0.9597     0.9121     0.0476
 42 H      0.8896     1.0000     0.1104     0.9709     0.9187     0.0522
 43 H      0.8861     1.0000     0.1139     0.9778     0.9265     0.0513
 44 H      0.8899     1.0000     0.1101     0.9805     0.9291     0.0514
 45 C      6.2065     6.0000    -0.2065     3.9510     3.6317     0.3193
 46 C      6.2385     6.0000    -0.2385     3.9803     3.6594     0.3210
 47 C      6.2223     6.0000    -0.2223     3.9706     3.6495     0.3211
 48 C      6.2142     6.0000    -0.2142     3.9822     3.6670     0.3152
 49 C      6.2293     6.0000    -0.2293     3.9671     3.6440     0.3230
 50 H      0.8953     1.0000     0.1047     0.9797     0.9281     0.0516
 51 H      0.8877     1.0000     0.1123     0.9793     0.9282     0.0512
 52 H      0.8930     1.0000     0.1070     0.9865     0.9379     0.0486
 53 H      0.8841     1.0000     0.1159     0.9761     0.9246     0.0514
 54 H      0.8930     1.0000     0.1070     0.9801     0.9267     0.0534
 55 H      0.8844     1.0000     0.1156     0.9819     0.9319     0.0500
 56 H      0.8894     1.0000     0.1106     0.9820     0.9328     0.0492
 57 H      0.8852     1.0000     0.1148     0.9776     0.9273     0.0502
 58 H      0.8814     1.0000     0.1186     0.9798     0.9291     0.0507
 59 H      0.8955     1.0000     0.1045     0.9842     0.9348     0.0494
 60 C      6.2165     6.0000    -0.2165     4.0089     3.6855     0.3234
 61 C      6.1720     6.0000    -0.1720     3.9516     3.6382     0.3134
 62 C      6.2330     6.0000    -0.2330     3.9790     3.6612     0.3179
 63 C      6.2338     6.0000    -0.2338     3.9841     3.6658     0.3183
 64 C      6.2041     6.0000    -0.2041     3.9824     3.6672     0.3152
 65 H      0.8785     1.0000     0.1215     0.9780     0.9275     0.0506
 66 H      0.8998     1.0000     0.1002     0.9863     0.9319     0.0544
 67 H      0.9302     1.0000     0.0698     1.0210     0.9652     0.0558
 68 H      0.8874     1.0000     0.1126     0.9811     0.9309     0.0501
 69 H      0.8929     1.0000     0.1071     0.9791     0.9284     0.0507
 70 H      0.8962     1.0000     0.1038     0.9840     0.9329     0.0511
 71 H      0.8930     1.0000     0.1070     0.9764     0.9245     0.0519
 72 H      0.8888     1.0000     0.1112     0.9775     0.9263     0.0512
 73 H      0.8841     1.0000     0.1159     0.9774     0.9270     0.0504
 74 H      0.8966     1.0000     0.1034     0.9794     0.9273     0.0521
 75 C      6.1760     6.0000    -0.1760     3.9708     3.6512     0.3196
 76 C      6.2656     6.0000    -0.2656     3.9982     3.6788     0.3194
 77 C      6.2155     6.0000    -0.2155     3.9792     3.6728     0.3063
 78 C      6.1757     6.0000    -0.1757     3.9638     3.6570     0.3068
 79 C      6.2466     6.0000    -0.2466     4.0064     3.6860     0.3204
 80 H      0.8927     1.0000     0.1073     0.9819     0.9320     0.0499
 81 H      0.8936     1.0000     0.1064     0.9814     0.9315     0.0498
 82 H      0.8948     1.0000     0.1052     0.9753     0.9244     0.0509
 83 H      0.8894     1.0000     0.1106     0.9825     0.9300     0.0525
 84 H      0.9006     1.0000     0.0994     0.9767     0.9234     0.0533
 85 H      0.8854     1.0000     0.1146     0.9769     0.9276     0.0494
 86 H      0.8945     1.0000     0.1055     0.9794     0.9295     0.0499
 87 H      0.8965     1.0000     0.1035     0.9788     0.9277     0.0511
 88 H      0.8947     1.0000     0.1053     0.9777     0.9258     0.0519
 89 H      0.8830     1.0000     0.1170     0.9801     0.9304     0.0497

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9155 B(  0-C ,  4-C ) :   0.9213 B(  0-C ,  5-H ) :   0.9311 
B(  0-C ,  6-H ) :   0.9333 B(  1-C ,  2-C ) :   0.9191 B(  1-C ,  7-H ) :   0.9337 
B(  1-C ,  8-H ) :   0.9401 B(  2-C ,  3-C ) :   0.9133 B(  2-C ,  9-H ) :   0.9210 
B(  2-C , 10-H ) :   0.9442 B(  3-C ,  4-C ) :   0.9073 B(  3-C , 11-H ) :   0.9414 
B(  3-C , 12-H ) :   0.9387 B(  4-C , 13-H ) :   0.9328 B(  4-C , 14-H ) :   0.9392 
B( 15-C , 16-C ) :   0.9356 B( 15-C , 19-C ) :   0.9339 B( 15-C , 20-H ) :   0.9351 
B( 15-C , 21-H ) :   0.9357 B( 16-C , 17-C ) :   0.8970 B( 16-C , 22-H ) :   0.9301 
B( 16-C , 23-H ) :   0.9371 B( 17-C , 18-C ) :   0.9071 B( 17-C , 24-H ) :   0.9346 
B( 17-C , 25-H ) :   0.9346 B( 18-C , 19-C ) :   0.9110 B( 18-C , 26-H ) :   0.9433 
B( 18-C , 27-H ) :   0.9468 B( 19-C , 28-H ) :   0.9321 B( 19-C , 29-H ) :   0.9484 
B( 30-C , 31-C ) :   0.9257 B( 30-C , 34-C ) :   0.9163 B( 30-C , 35-H ) :   0.9331 
B( 30-C , 36-H ) :   0.9201 B( 31-C , 32-C ) :   0.9146 B( 31-C , 37-H ) :   0.9393 
B( 31-C , 38-H ) :   0.9380 B( 32-C , 33-C ) :   0.9062 B( 32-C , 39-H ) :   0.9376 
B( 32-C , 40-H ) :   0.9433 B( 33-C , 34-C ) :   0.9131 B( 33-C , 41-H ) :   0.9448 
B( 33-C , 42-H ) :   0.9363 B( 34-C , 43-H ) :   0.9360 B( 34-C , 44-H ) :   0.9330 
B( 45-C , 46-C ) :   0.9106 B( 45-C , 49-C ) :   0.8961 B( 45-C , 50-H ) :   0.9453 
B( 45-C , 51-H ) :   0.9320 B( 46-C , 47-C ) :   0.8989 B( 46-C , 52-H ) :   0.9472 
B( 46-C , 53-H ) :   0.9336 B( 47-C , 48-C ) :   0.9176 B( 47-C , 54-H ) :   0.9385 
B( 47-C , 55-H ) :   0.9361 B( 48-C , 49-C ) :   0.9046 B( 48-C , 56-H ) :   0.9424 
B( 48-C , 57-H ) :   0.9368 B( 49-C , 58-H ) :   0.9318 B( 49-C , 59-H ) :   0.9526 
B( 60-C , 61-C ) :   0.9118 B( 60-C , 64-C ) :   0.9231 B( 60-C , 65-H ) :   0.9328 
B( 60-C , 66-H ) :   0.9369 B( 61-C , 62-C ) :   0.9043 B( 61-C , 67-H ) :   0.9436 
B( 61-C , 68-H ) :   0.9367 B( 62-C , 63-C ) :   0.9095 B( 62-C , 69-H ) :   0.9438 
B( 62-C , 70-H ) :   0.9356 B( 63-C , 64-C ) :   0.9156 B( 63-C , 71-H ) :   0.9418 
B( 63-C , 72-H ) :   0.9379 B( 64-C , 73-H ) :   0.9353 B( 64-C , 74-H ) :   0.9362 
B( 75-C , 76-C ) :   0.9140 B( 75-C , 79-C ) :   0.9180 B( 75-C , 80-H ) :   0.9381 
B( 75-C , 81-H ) :   0.9386 B( 76-C , 77-C ) :   0.9161 B( 76-C , 82-H ) :   0.9434 
B( 76-C , 83-H ) :   0.9305 B( 77-C , 78-C ) :   0.9222 B( 77-C , 84-H ) :   0.9413 
B( 77-C , 85-H ) :   0.9361 B( 78-C , 79-C ) :   0.9136 B( 78-C , 86-H ) :   0.9472 
B( 78-C , 87-H ) :   0.9354 B( 79-C , 88-H ) :   0.9372 B( 79-C , 89-H ) :   0.9368 



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

Total time                : 1788.538 sec
Integral trafo            :   17.971 sec (  1.0%)
FC preparation            :   39.695 sec (  2.2%)
I/O of integrals          :    0.552 sec (  0.0%)
K(i,j) Operators          :   99.380 sec (  5.6%)
T(i,j) pair energies      :    8.136 sec (  0.5%)
V-calculation             :    0.126 sec (  0.0%)
V**(-1/2)                 :    0.877 sec (  0.0%)
Gamma(ia|P)               :   91.818 sec (  5.1%)
Gamma-Trafo               :    6.774 sec (  0.4%)
D(virtual)                :    2.751 sec (  0.2%)
D(internal)               :  255.220 sec ( 14.3%)
W(virtual)                :    5.488 sec (  0.3%)
W(internal)               :  587.866 sec ( 32.9%)
L(virtual)                :   90.828 sec (  5.1%)
L(internal)               :    3.434 sec (  0.2%)
G(D)                      :   22.397 sec (  1.3%)
G(Z)                      :   23.417 sec (  1.3%)
Z-Vector Solution         :   57.574 sec (  3.2%)
3-Index Derivative        :  119.185 sec (  6.7%)
2-Index Derivative        :    1.199 sec (  0.1%)
Separable Gradient (RIJ)  :   23.911 sec (  1.3%)
Separable Gradient (COSX) :  183.539 sec ( 10.3%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.265843433 Eh
---------------------------------------

The final MP2 gradient
  0:   0.04316647  -0.01476612  -0.00294490
  1:   0.00817744   0.00509921  -0.02561518
  2:  -0.03034390  -0.01659109  -0.00641885
  3:   0.03939749   0.00084454   0.00632163
  4:  -0.02166710  -0.02708916   0.03860727
  5:  -0.00248635  -0.00712147  -0.00589590
  6:  -0.02805320  -0.00002525   0.00026042
  7:  -0.00920211  -0.00339177   0.00433426
  8:   0.00346314   0.00919147   0.01551852
  9:  -0.01338854   0.03279279   0.00189208
 10:   0.01502087  -0.00301398   0.00288860
 11:  -0.00001583   0.00644171  -0.00280604
 12:  -0.01105627  -0.01188665   0.00509744
 13:   0.02048811   0.02356180  -0.01710834
 14:  -0.01258667   0.00686687  -0.01453126
 15:   0.04171693  -0.01186347   0.01866571
 16:  -0.06728328   0.00118363  -0.03605239
 17:  -0.00088044  -0.00858434  -0.01624761
 18:  -0.03753262   0.01927055   0.01141514
 19:   0.04240717  -0.02428196  -0.00969237
 20:   0.00003544  -0.00436951  -0.00466185
 21:   0.00084881  -0.00227755   0.00134228
 22:   0.01161105   0.01243908  -0.00044433
 23:   0.00672048   0.00758725   0.00972500
 24:   0.00705965   0.00921158   0.01760593
 25:  -0.00394178   0.00074452   0.00631169
 26:   0.00282495  -0.01551802  -0.02940710
 27:  -0.00034050   0.02085936   0.00115972
 28:  -0.01499276  -0.00432746   0.01328933
 29:   0.01100003   0.00054835   0.01696999
 30:   0.03955710  -0.01702127   0.00280889
 31:  -0.01015760   0.04803177   0.00893482
 32:   0.01989915  -0.01238952   0.01693654
 33:   0.01056579   0.02934382   0.00892349
 34:  -0.03168951   0.00920011   0.01367599
 35:  -0.02200537  -0.00759074  -0.00892179
 36:  -0.02672475   0.02078957  -0.02698824
 37:  -0.00286691  -0.03257570   0.00462540
 38:   0.00462897   0.00262793  -0.00641288
 39:   0.00122750  -0.02132459   0.00055669
 40:   0.00722561   0.02164281  -0.00192944
 41:  -0.00475523  -0.01891077  -0.01584771
 42:   0.00382697  -0.00919131   0.00739568
 43:   0.01033703  -0.00390440  -0.00377009
 44:   0.00164270  -0.00801307   0.00308961
 45:  -0.00992198   0.01102471  -0.01714219
 46:  -0.04059680   0.04259416  -0.01950640
 47:   0.02504014  -0.02888218   0.01997440
 48:   0.02129461   0.01597052   0.03597497
 49:  -0.00850217  -0.03042452  -0.00540039
 50:   0.01630029  -0.00969330   0.00790089
 51:  -0.01435126   0.00178458   0.00632194
 52:   0.02059691  -0.04611721   0.00027497
 53:   0.00783166  -0.00399321  -0.01192146
 54:  -0.01363186   0.00120785   0.00970934
 55:  -0.00232825  -0.00352255  -0.00042198
 56:   0.00717153  -0.00166903  -0.01858835
 57:   0.00477820   0.00459571   0.00576577
 58:  -0.01110382   0.00614190  -0.01396014
 59:  -0.00231343   0.03920774   0.00081059
 60:   0.00394713  -0.00939170  -0.02958624
 61:   0.00482841  -0.00333550   0.00809739
 62:   0.02129912   0.00837373  -0.00659884
 63:  -0.01029060   0.00687427  -0.01492810
 64:  -0.00308142   0.01595917   0.01312835
 65:  -0.01093504  -0.00417124  -0.01173862
 66:  -0.00550914   0.01249287   0.02205396
 67:   0.00205731   0.00008025   0.00706579
 68:  -0.00691773  -0.01097741   0.01193105
 69:  -0.00985222   0.00392661  -0.00552104
 70:  -0.00237740  -0.01008095   0.00339465
 71:   0.00469806  -0.00046434   0.00443227
 72:   0.00497389  -0.00343597   0.00010519
 73:   0.00175116  -0.00359338   0.00907298
 74:   0.00398134  -0.00250161  -0.01080407
 75:  -0.02171986  -0.01421721  -0.00190438
 76:   0.03811608   0.01544900  -0.02011530
 77:  -0.01023003  -0.04396719   0.03250181
 78:  -0.02668440   0.02575737  -0.02915245
 79:   0.02826996  -0.01515102   0.02597326
 80:   0.00924787   0.00964811  -0.00240882
 81:   0.01983721   0.00443706  -0.00326976
 82:  -0.00799608  -0.01341179   0.00106023
 83:  -0.00731260   0.00446356  -0.01721105
 84:   0.00166526   0.01029712   0.00989867
 85:  -0.00563215   0.00693875   0.00333075
 86:  -0.01117617  -0.00009993  -0.00467179
 87:  -0.00589953  -0.00075305   0.00003809
 88:   0.01020263   0.01010892   0.00315527
 89:  -0.01043496   0.00023677   0.00055064

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.272236
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.4 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.265843432662
-------------------------   --------------------


                            ***************************************
                            *     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  = (32.476524, 29.335516 39.174125)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.10006       0.13079      -0.35571
Nuclear contribution   :      0.16870      -0.21690       0.35347
                        -----------------------------------------
Total Dipole Moment    :      0.06864      -0.08612      -0.00224
                        -----------------------------------------
Magnitude (a.u.)       :      0.11015
Magnitude (Debye)      :      0.27997



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003004     0.002449     0.001883 
Rotational constants in MHz :    90.051700    73.423172    56.454482 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.020494     0.103312    -0.032235 
x,y,z [Debye]:    -0.052091     0.262597    -0.081936 

 

                         *** 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  = (32.476524, 29.335516 39.174125)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.10018       0.13068      -0.35556
Nuclear contribution   :      0.16870      -0.21690       0.35347
                        -----------------------------------------
Total Dipole Moment    :      0.06852      -0.08622      -0.00209
                        -----------------------------------------
Magnitude (a.u.)       :      0.11015
Magnitude (Debye)      :      0.27997



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003004     0.002449     0.001883 
Rotational constants in MHz :    90.051700    73.423172    56.454482 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.020581     0.103355    -0.032040 
x,y,z [Debye]:    -0.052313     0.262709    -0.081438 

 

                           *** 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  = (32.476524, 29.335516 39.174125)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.11614       0.14349      -0.36667
Nuclear contribution   :      0.16870      -0.21690       0.35347
                        -----------------------------------------
Total Dipole Moment    :      0.05256      -0.07341      -0.01320
                        -----------------------------------------
Magnitude (a.u.)       :      0.09125
Magnitude (Debye)      :      0.23193



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003004     0.002449     0.001883 
Rotational constants in MHz :    90.051700    73.423172    56.454482 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.025287     0.080667    -0.034340 
x,y,z [Debye]:    -0.064274     0.205038    -0.087285 

 

Timings for individual modules:

Sum of individual times         ...     2040.680 sec (=  34.011 min)
GTO integral calculation        ...        7.690 sec (=   0.128 min)   0.4 %
SCF iterations                  ...      240.901 sec (=   4.015 min)  11.8 %
MP2 module                      ...     1792.090 sec (=  29.868 min)  87.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 7 seconds 356 msec
