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

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



                  #######################################################
                  #                        -***-                        #
                  #          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  14.45  15.81  21.09  #1
| 14>   C  13.26  15.2  20.24  #2
| 15>   C  13.75  14.92  18.79  #3
| 16>   C  15.23  15.25  18.7  #4
| 17>   C  15.68  15.85  20.15  #5
| 18>   H  14.78  15.25  21.91  #6
| 19>   H  14.3  16.81  21.36  #7
| 20>   H  12.4  15.87  20.26  #8
| 21>   H  12.83  14.33  20.65  #9
| 22>   H  13.16  15.51  18.15  #10
| 23>   H  13.51  13.93  18.53  #11
| 24>   H  15.46  15.93  17.85  #12
| 25>   H  15.8  14.33  18.45  #13
| 26>   H  16.04  16.89  20.11  #14
| 27>   H  16.48  15.21  20.49  #15
| 28>   C  19.03  15.84  21.67  #16
| 29>   C  19.61  16.94  20.84  #17
| 30>   C  20.06  16.25  19.53  #18
| 31>   C  20.33  14.76  19.82  #19
| 32>   C  19.55  14.56  21.14  #20
| 33>   H  17.89  15.92  21.69  #21
| 34>   H  19.36  16.02  22.75  #22
| 35>   H  20.5  17.37  21.38  #23
| 36>   H  18.97  17.84  20.57  #24
| 37>   H  20.87  16.84  18.98  #25
| 38>   H  19.21  16.28  18.88  #26
| 39>   H  21.47  14.68  19.89  #27
| 40>   H  19.97  14.17  18.96  #28
| 41>   H  20.09  13.93  21.88  #29
| 42>   H  18.65  13.95  20.92  #30
| 43>   C  17.49  20.58  17.61  #31
| 44>   C  17.57  21.19  16.21  #32
| 45>   C  17.8  19.95  15.25  #33
| 46>   C  17.53  18.68  16.03  #34
| 47>   C  17.75  19  17.47  #35
| 48>   H  16.51  20.68  18.02  #36
| 49>   H  18.21  21.06  18.28  #37
| 50>   H  18.33  21.97  16.21  #38
| 51>   H  16.7  21.76  16  #39
| 52>   H  18.89  20.03  14.9  #40
| 53>   H  17.23  19.99  14.36  #41
| 54>   H  18.25  17.91  15.64  #42
| 55>   H  16.58  18.31  15.69  #43
| 56>   H  18.73  18.78  17.78  #44
| 57>   H  17.01  18.46  18.04  #45
| 58>   C  17.33  15.61  13.84  #46
| 59>   C  18.71  14.97  13.7  #47
| 60>   C  18.71  13.8  14.74  #48
| 61>   C  17.61  14.02  15.75  #49
| 62>   C  16.69  15.06  15.13  #50
| 63>   H  16.73  15.35  12.97  #51
| 64>   H  17.46  16.71  13.81  #52
| 65>   H  19.45  15.72  14.03  #53
| 66>   H  18.85  14.58  12.7  #54
| 67>   H  19.59  13.88  15.38  #55
| 68>   H  18.64  12.8  14.42  #56
| 69>   H  17.9  14.3  16.76  #57
| 70>   H  17.07  13.08  15.82  #58
| 71>   H  16.48  15.76  15.92  #59
| 72>   H  15.77  14.57  14.9  #60
| 73>   C  11.85  11.99  17  #61
| 74>   C  10.93  13.2  16.94  #62
| 75>   C  11.49  14.1  15.9  #63
| 76>   C  12.9  13.63  15.5  #64
| 77>   C  13.11  12.32  16.16  #65
| 78>   H  11.41  11.13  16.52  #66
| 79>   H  12.24  11.8  17.95  #67
| 80>   H  10.86  13.68  17.91  #68
| 81>   H  9.95  12.82  16.84  #69
| 82>   H  11.48  15.11  16.38  #70
| 83>   H  10.75  13.99  15.11  #71
| 84>   H  13.63  14.36  15.65  #72
| 85>   H  12.82  13.38  14.42  #73
| 86>   H  13.92  12.29  16.91  #74
| 87>   H  13.25  11.53  15.43  #75
| 88>   C  16.22  12.2  20.5  #76
| 89>   C  17.33  11.92  21.42  #77
| 90>   C  17.45  10.44  21.65  #78
| 91>   C  16.17  9.81  21  #79
| 92>   C  15.31  11  20.45  #80
| 93>   H  16.48  12.53  19.46  #81
| 94>   H  15.73  13.07  20.91  #82
| 95>   H  17.11  12.53  22.36  #83
| 96>   H  18.29  12.12  21.02  #84
| 97>   H  17.46  10.08  22.66  #85
| 98>   H  18.33  10.01  21.14  #86
| 99>   H  15.66  9.25  21.67  #87
|100>   H  16.38  9.16  20.18  #88
|101>   H  14.4  11.15  21.11  #89
|102>   H  15.01  10.73  19.41  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     14.450000   15.810000   21.090000
  C     13.260000   15.200000   20.240000
  C     13.750000   14.920000   18.790000
  C     15.230000   15.250000   18.700000
  C     15.680000   15.850000   20.150000
  H     14.780000   15.250000   21.910000
  H     14.300000   16.810000   21.360000
  H     12.400000   15.870000   20.260000
  H     12.830000   14.330000   20.650000
  H     13.160000   15.510000   18.150000
  H     13.510000   13.930000   18.530000
  H     15.460000   15.930000   17.850000
  H     15.800000   14.330000   18.450000
  H     16.040000   16.890000   20.110000
  H     16.480000   15.210000   20.490000
  C     19.030000   15.840000   21.670000
  C     19.610000   16.940000   20.840000
  C     20.060000   16.250000   19.530000
  C     20.330000   14.760000   19.820000
  C     19.550000   14.560000   21.140000
  H     17.890000   15.920000   21.690000
  H     19.360000   16.020000   22.750000
  H     20.500000   17.370000   21.380000
  H     18.970000   17.840000   20.570000
  H     20.870000   16.840000   18.980000
  H     19.210000   16.280000   18.880000
  H     21.470000   14.680000   19.890000
  H     19.970000   14.170000   18.960000
  H     20.090000   13.930000   21.880000
  H     18.650000   13.950000   20.920000
  C     17.490000   20.580000   17.610000
  C     17.570000   21.190000   16.210000
  C     17.800000   19.950000   15.250000
  C     17.530000   18.680000   16.030000
  C     17.750000   19.000000   17.470000
  H     16.510000   20.680000   18.020000
  H     18.210000   21.060000   18.280000
  H     18.330000   21.970000   16.210000
  H     16.700000   21.760000   16.000000
  H     18.890000   20.030000   14.900000
  H     17.230000   19.990000   14.360000
  H     18.250000   17.910000   15.640000
  H     16.580000   18.310000   15.690000
  H     18.730000   18.780000   17.780000
  H     17.010000   18.460000   18.040000
  C     17.330000   15.610000   13.840000
  C     18.710000   14.970000   13.700000
  C     18.710000   13.800000   14.740000
  C     17.610000   14.020000   15.750000
  C     16.690000   15.060000   15.130000
  H     16.730000   15.350000   12.970000
  H     17.460000   16.710000   13.810000
  H     19.450000   15.720000   14.030000
  H     18.850000   14.580000   12.700000
  H     19.590000   13.880000   15.380000
  H     18.640000   12.800000   14.420000
  H     17.900000   14.300000   16.760000
  H     17.070000   13.080000   15.820000
  H     16.480000   15.760000   15.920000
  H     15.770000   14.570000   14.900000
  C     11.850000   11.990000   17.000000
  C     10.930000   13.200000   16.940000
  C     11.490000   14.100000   15.900000
  C     12.900000   13.630000   15.500000
  C     13.110000   12.320000   16.160000
  H     11.410000   11.130000   16.520000
  H     12.240000   11.800000   17.950000
  H     10.860000   13.680000   17.910000
  H      9.950000   12.820000   16.840000
  H     11.480000   15.110000   16.380000
  H     10.750000   13.990000   15.110000
  H     13.630000   14.360000   15.650000
  H     12.820000   13.380000   14.420000
  H     13.920000   12.290000   16.910000
  H     13.250000   11.530000   15.430000
  C     16.220000   12.200000   20.500000
  C     17.330000   11.920000   21.420000
  C     17.450000   10.440000   21.650000
  C     16.170000    9.810000   21.000000
  C     15.310000   11.000000   20.450000
  H     16.480000   12.530000   19.460000
  H     15.730000   13.070000   20.910000
  H     17.110000   12.530000   22.360000
  H     18.290000   12.120000   21.020000
  H     17.460000   10.080000   22.660000
  H     18.330000   10.010000   21.140000
  H     15.660000    9.250000   21.670000
  H     16.380000    9.160000   20.180000
  H     14.400000   11.150000   21.110000
  H     15.010000   10.730000   19.410000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   27.306543   29.876570   39.854324
   1 C     6.0000    0    12.011   25.057769   28.723837   38.248057
   2 C     6.0000    0    12.011   25.983734   28.194714   35.507954
   3 C     6.0000    0    12.011   28.780529   28.818324   35.337879
   4 C     6.0000    0    12.011   29.630906   29.952159   38.077982
   5 H     1.0000    0     1.008   27.930152   28.818324   41.403900
   6 H     1.0000    0     1.008   27.023084   31.766296   40.364550
   7 H     1.0000    0     1.008   23.432604   29.989954   38.285851
   8 H     1.0000    0     1.008   24.245186   27.079775   39.022845
   9 H     1.0000    0     1.008   24.868796   29.309652   34.298529
  10 H     1.0000    0     1.008   25.530200   26.323885   35.016625
  11 H     1.0000    0     1.008   29.215166   30.103337   33.731611
  12 H     1.0000    0     1.008   29.857673   27.079775   34.865447
  13 H     1.0000    0     1.008   30.311207   31.917474   38.002393
  14 H     1.0000    0     1.008   31.142687   28.742734   38.720488
  15 C     6.0000    0    12.011   35.961488   29.933262   40.950365
  16 C     6.0000    0    12.011   37.057529   32.011961   39.381893
  17 C     6.0000    0    12.011   37.907906   30.708050   36.906351
  18 C     6.0000    0    12.011   38.418132   27.892358   37.454372
  19 C     6.0000    0    12.011   36.944146   27.514413   39.948810
  20 H     1.0000    0     1.008   33.807201   30.084440   40.988160
  21 H     1.0000    0     1.008   36.585098   30.273413   42.991270
  22 H     1.0000    0     1.008   38.739386   32.824543   40.402345
  23 H     1.0000    0     1.008   35.848105   33.712714   38.871667
  24 H     1.0000    0     1.008   39.438584   31.822988   35.867002
  25 H     1.0000    0     1.008   36.301639   30.764741   35.678029
  26 H     1.0000    0     1.008   40.572420   27.741180   37.586653
  27 H     1.0000    0     1.008   37.737831   26.777419   35.829207
  28 H     1.0000    0     1.008   37.964598   26.323885   41.347208
  29 H     1.0000    0     1.008   35.243392   26.361680   39.533071
  30 C     6.0000    0    12.011   33.051310   38.890564   33.278077
  31 C     6.0000    0    12.011   33.202488   40.043297   30.632461
  32 C     6.0000    0    12.011   33.637125   37.700036   28.818324
  33 C     6.0000    0    12.011   33.126899   35.300084   30.292310
  34 C     6.0000    0    12.011   33.542639   35.904797   33.013516
  35 H     1.0000    0     1.008   31.199378   39.079536   34.052865
  36 H     1.0000    0     1.008   34.411913   39.797632   34.544194
  37 H     1.0000    0     1.008   34.638680   41.517283   30.632461
  38 H     1.0000    0     1.008   31.558426   41.120441   30.235618
  39 H     1.0000    0     1.008   35.696927   37.851214   28.156919
  40 H     1.0000    0     1.008   32.559981   37.775625   27.136467
  41 H     1.0000    0     1.008   34.487502   33.844995   29.555317
  42 H     1.0000    0     1.008   31.331659   34.600886   29.649803
  43 H     1.0000    0     1.008   35.394570   35.489057   33.599331
  44 H     1.0000    0     1.008   32.144242   34.884344   34.090659
  45 C     6.0000    0    12.011   32.748954   29.498625   26.153810
  46 C     6.0000    0    12.011   35.356776   28.289200   25.889248
  47 C     6.0000    0    12.011   35.356776   26.078221   27.854563
  48 C     6.0000    0    12.011   33.278077   26.493960   29.763187
  49 C     6.0000    0    12.011   31.539529   28.459276   28.591556
  50 H     1.0000    0     1.008   31.615118   29.007296   24.509748
  51 H     1.0000    0     1.008   32.994618   31.577324   26.097118
  52 H     1.0000    0     1.008   36.755173   29.706495   26.512858
  53 H     1.0000    0     1.008   35.621338   27.552207   23.999522
  54 H     1.0000    0     1.008   37.019735   26.229399   29.063988
  55 H     1.0000    0     1.008   35.224495   24.188495   27.249851
  56 H     1.0000    0     1.008   33.826098   27.023084   31.671810
  57 H     1.0000    0     1.008   32.257625   24.717618   29.895467
  58 H     1.0000    0     1.008   31.142687   29.782084   30.084440
  59 H     1.0000    0     1.008   29.800981   27.533310   28.156919
  60 C     6.0000    0    12.011   22.393255   22.657816   32.125344
  61 C     6.0000    0    12.011   20.654707   24.944385   32.011961
  62 C     6.0000    0    12.011   21.712953   26.645138   30.046646
  63 C     6.0000    0    12.011   24.377467   25.756967   29.290755
  64 C     6.0000    0    12.011   24.774310   23.281426   30.537974
  65 H     1.0000    0     1.008   21.561775   21.032652   31.218276
  66 H     1.0000    0     1.008   23.130248   22.298768   33.920584
  67 H     1.0000    0     1.008   20.522426   25.851454   33.844995
  68 H     1.0000    0     1.008   18.802775   24.226289   31.822988
  69 H     1.0000    0     1.008   21.694056   28.553762   30.953714
  70 H     1.0000    0     1.008   20.314556   26.437269   28.553762
  71 H     1.0000    0     1.008   25.756967   27.136467   29.574214
  72 H     1.0000    0     1.008   24.226289   25.284536   27.249851
  73 H     1.0000    0     1.008   26.304988   23.224734   31.955269
  74 H     1.0000    0     1.008   25.038871   21.788542   29.158474
  75 C     6.0000    0    12.011   30.651358   23.054659   38.739386
  76 C     6.0000    0    12.011   32.748954   22.525536   40.477934
  77 C     6.0000    0    12.011   32.975721   19.728741   40.912571
  78 C     6.0000    0    12.011   30.556872   18.538213   39.684249
  79 C     6.0000    0    12.011   28.931707   20.786987   38.644899
  80 H     1.0000    0     1.008   31.142687   23.678268   36.774071
  81 H     1.0000    0     1.008   29.725392   24.698721   39.514173
  82 H     1.0000    0     1.008   32.333214   23.678268   42.254276
  83 H     1.0000    0     1.008   34.563091   22.903481   39.722043
  84 H     1.0000    0     1.008   32.994618   19.048439   42.821194
  85 H     1.0000    0     1.008   34.638680   18.916159   39.948810
  86 H     1.0000    0     1.008   29.593111   17.479967   40.950365
  87 H     1.0000    0     1.008   30.953714   17.309891   38.134673
  88 H     1.0000    0     1.008   27.212056   21.070446   39.892119
  89 H     1.0000    0     1.008   28.364789   20.276761   36.679584

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.584518854416     0.00000000     0.00000000
 C      2   1   0     1.555956297587   109.43144085     0.00000000
 C      3   2   1     1.519012837339   108.84147361     3.31141072
 C      1   2   3     1.548579994705   106.31004496   358.08720920
 H      1   2   3     1.046374693884   116.82109599   242.80969958
 H      1   2   3     1.046613586764   113.48956221   112.06332137
 H      2   1   3     1.090366910723   110.23979059   236.28346505
 H      2   1   3     1.053517916317   114.56205142   124.10195502
 H      3   2   1     1.051570254429   106.82878743   241.15022962
 H      3   2   1     1.051332487846   109.14923086   128.74059107
 H      4   3   2     1.112564604866   112.30070069   231.54609073
 H      4   3   2     1.110765501805   109.47401735   117.55239603
 H      5   1   2     1.101271991835   107.82346123   123.44851582
 H      5   1   2     1.079444301481   112.46676746   243.91417376
 C     15   5   1     2.879548575732   130.96981021   252.50799384
 C     16  15   5     1.495091970415   106.08210066   314.13395494
 C     17  16  15     1.547481825418   104.75629700   286.08851765
 C     18  17  16     1.541784680168   108.82058749   335.01875846
 C     16  15   5     1.479763494617    88.57722503   206.28764054
 H     16  15   5     1.142978564978    30.59753018    56.73493059
 H     16  15   5     1.143547113153   132.60982195    87.33216935
 H     17  16  15     1.126321446125   108.73960458   168.21488053
 H     17  16  15     1.136881700090   119.72902150    47.84357838
 H     18  17  16     1.143109793502   112.53349707   202.67931229
 H     18  17  16     1.070467187727   105.70153214    88.81470682
 H     19  18  17     1.144945413546   104.67823777   258.20334160
 H     19  18  17     1.103313192163   108.24241085   141.38579965
 H     20  16  15     1.111800341788   114.98877148   229.42471367
 H     20  16  15     1.109279045146   105.16470638   341.23113426
 C     24  17  16     4.296463662130   149.58588206   228.65919746
 C     31  24  17     1.529215485143   150.12272750   345.37796572
 C     32  31  24     1.584960567333   104.47906104    43.74668473
 C     33  32  31     1.514661678396   108.55420237    12.88460652
 C     34  33  32     1.491442255000   106.91842112   335.27669818
 H     31  24  17     1.067005154627    96.39732783   143.39878127
 H     31  24  17     1.094394809929    68.36502702   251.48771726
 H     32  31  24     1.089036271205   108.79665701   277.67931835
 H     32  31  24     1.061084351030   110.64498602   167.81291625
 H     33  32  31     1.147606204236   105.54633491   251.90692389
 H     33  32  31     1.057638879769   113.69658618   137.80007319
 H     34  33  32     1.124010676106   106.35141241   214.52336377
 H     34  33  32     1.074709263010   106.45866490   105.47201231
 H     35  34  33     1.051142235856   112.17048559   266.67727417
 H     35  34  33     1.078934659745   107.54904924   142.76162697
 C     42  34  33     3.062090788987   121.73952623   253.44399686
 C     46  42  34     1.527612516314    95.57461785   180.68540550
 C     47  46  42     1.565407295243   104.61033785    98.74083197
 C     48  47  46     1.509470105699   109.60899792   341.68159044
 C     49  48  47     1.520657752422   105.53068206    16.12653662
 H     46  42  34     1.088347371017   144.58486838    46.24215976
 H     46  42  34     1.108061370142    40.09387728    69.35809014
 H     47  46  42     1.104083330188   107.06688483   344.27085246
 H     47  46  42     1.082450922675   110.63727155   217.33269553
 H     48  47  46     1.091054535759   109.56678857   232.13413482
 H     48  47  46     1.052283231834   120.54669709   106.57348358
 H     49  48  47     1.087474137624   117.68648970   251.21131958
 H     49  48  47     1.086324076876   106.21519963   131.20216409
 H     50  49  48     1.076197007987   105.28419482   224.96554880
 H     50  49  48     1.067426812479   107.17817806   111.53740846
 C     11   3   2     2.976592011009   150.24517233   106.84851323
 C     61  11   3     1.521216618368    80.74293552   340.43453383
 C     62  61  11     1.484991582468   106.35750056    77.80661918
 C     63  62  61     1.539155612666   110.02314177   348.39650045
 C     64  63  62     1.481823201330   106.50079013     8.25436500
 H     61  11   3     1.078702924813   167.37298188   169.70869141
 H     61  11   3     1.044365836285    56.13407671   213.18308209
 H     62  61  11     1.084527546907   110.84250805   315.24024670
 H     62  61  11     1.055840897105   106.18866614   206.84082659
 H     63  62  61     1.118302284716   104.08705113   226.69611219
 H     63  62  61     1.088025734990   100.99668290   108.94691424
 H     64  63  62     1.043216180856   112.95403067   238.36741200
 H     64  63  62     1.111440506730   104.79009523   118.22703353
 H     65  64  63     1.104309739158   115.49670945   243.84599667
 H     65  64  63     1.084711943329   111.24750402   117.49734524
 C     13   4   3     2.985933689820   120.56340972   286.32024816
 C     76  13   4     1.468638825580   132.25172946   264.33981991
 C     77  76  13     1.502564474490   110.12316318   212.27507712
 C     78  77  76     1.567737222879   105.49460519   350.37939064
 C     76  13   4     1.506851021170   117.40999446    99.26536617
 H     76  13   4     1.121650569473    35.52693834   185.80469970
 H     76  13   4     1.079397980358    67.78818999   354.72776383
 H     77  76  13     1.141971978640   105.55682537    88.12394613
 H     77  76  13     1.059056183590   114.36236009   323.76536915
 H     78  77  76     1.072287274941   118.39932983   232.96558341
 H     78  77  76     1.104264461078   112.11706919   107.23280259
 H     79  78  77     1.011236866417   111.07589676   235.40512651
 H     79  78  77     1.067239429556   113.74416306   116.27185713
 H     80  76  13     1.134107578671   111.09605550   268.15725186
 H     80  76  13     1.115571602364   112.71078365    33.48978944

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.994306688881     0.00000000     0.00000000
 C      2   1   0     2.940331278789   109.43144085     0.00000000
 C      3   2   1     2.870518256481   108.84147361     3.31141072
 C      1   2   3     2.926392086461   106.31004496   358.08720920
 H      1   2   3     1.977361604906   116.82109599   242.80969958
 H      1   2   3     1.977813047026   113.48956221   112.06332137
 H      2   1   3     2.060494846757   110.23979059   236.28346505
 H      2   1   3     1.990860339018   114.56205142   124.10195502
 H      3   2   1     1.987179791449   106.82878743   241.15022962
 H      3   2   1     1.986730477723   109.14923086   128.74059107
 H      4   3   2     2.102442409491   112.30070069   231.54609073
 H      4   3   2     2.099042597419   109.47401735   117.55239603
 H      5   1   2     2.081102463526   107.82346123   123.44851582
 H      5   1   2     2.039854106621   112.46676746   243.91417376
 C     15   5   1     5.441558197456   130.96981021   252.50799384
 C     16  15   5     2.825314369109   106.08210066   314.13395494
 C     17  16  15     2.924316847261   104.75629700   286.08851765
 C     18  17  16     2.913550802992   108.82058749   335.01875846
 C     16  15   5     2.796347747800    88.57722503   206.28764054
 H     16  15   5     2.159916464751    30.59753018    56.73493059
 H     16  15   5     2.160990865095   132.60982195    87.33216935
 H     17  16  15     2.128439071937   108.73960458   168.21488053
 H     17  16  15     2.148395059837   119.72902150    47.84357838
 H     18  17  16     2.160164450722   112.53349707   202.67931229
 H     18  17  16     2.022889820153   105.70153214    88.81470682
 H     19  18  17     2.163633269891   104.67823777   258.20334160
 H     19  18  17     2.084959773130   108.24241085   141.38579965
 H     20  16  15     2.100998161579   114.98877148   229.42471367
 H     20  16  15     2.096233601424   105.16470638   341.23113426
 C     24  17  16     8.119139665769   149.58588206   228.65919746
 C     31  24  17     2.889798466671   150.12272750   345.37796572
 C     32  31  24     2.995141405324   104.47906104    43.74668473
 C     33  32  31     2.862295757713   108.55420237    12.88460652
 C     34  33  32     2.818417406508   106.91842112   335.27669818
 H     31  24  17     2.016347525727    96.39732783   143.39878127
 H     31  24  17     2.068106473151    68.36502702   251.48771726
 H     32  31  24     2.057980302484   108.79665701   277.67931835
 H     32  31  24     2.005158828436   110.64498602   167.81291625
 H     33  32  31     2.168661435594   105.54633491   251.90692389
 H     33  32  31     1.998647831352   113.69658618   137.80007319
 H     34  33  32     2.124072349444   106.35141241   214.52336377
 H     34  33  32     2.030906180678   106.45866490   105.47201231
 H     35  34  33     1.986370953565   112.17048559   266.67727417
 H     35  34  33     2.038891023314   107.54904924   142.76162697
 C     42  34  33     5.786512988389   121.73952623   253.44399686
 C     46  42  34     2.886769294584    95.57461785   180.68540550
 C     47  46  42     2.958191076052   104.61033785    98.74083197
 C     48  47  46     2.852485107113   109.60899792   341.68159044
 C     49  48  47     2.873626695501   105.53068206    16.12653662
 H     46  42  34     2.056678469796   144.58486838    46.24215976
 H     46  42  34     2.093932529145    40.09387728    69.35809014
 H     47  46  42     2.086415123084   107.06688483   344.27085246
 H     47  46  42     2.045535797266   110.63727155   217.33269553
 H     48  47  46     2.061794269757   109.56678857   232.13413482
 H     48  47  46     1.988527123485   120.54669709   106.57348358
 H     49  48  47     2.055028297831   117.68648970   251.21131958
 H     49  48  47     2.052854997980   106.21519963   131.20216409
 H     50  49  48     2.033717611241   105.28419482   224.96554880
 H     50  49  48     2.017144343591   107.17817806   111.53740846
 C     11   3   2     5.624943713224   150.24517233   106.84851323
 C     61  11   3     2.874682799086    80.74293552   340.43453383
 C     62  61  11     2.806227402042   106.35750056    77.80661918
 C     63  62  61     2.908582585426   110.02314177   348.39650045
 C     64  63  62     2.800240029404   106.50079013     8.25436500
 H     61  11   3     2.038453107756   167.37298188   169.70869141
 H     61  11   3     1.973565414203    56.13407671   213.18308209
 H     62  61  11     2.049460048348   110.84250805   315.24024670
 H     62  61  11     1.995250136523   106.18866614   206.84082659
 H     63  62  61     2.113285053051   104.08705113   226.69611219
 H     63  62  61     2.056070665789   100.99668290   108.94691424
 H     64  63  62     1.971392880293   112.95403067   238.36741200
 H     64  63  62     2.100318171866   104.79009523   118.22703353
 H     65  64  63     2.086842974031   115.49670945   243.84599667
 H     65  64  63     2.049808507085   111.24750402   117.49734524
 C     13   4   3     5.642596927808   120.56340972   286.32024816
 C     76  13   4     2.775325169989   132.25172946   264.33981991
 C     77  76  13     2.839435355346   110.12316318   212.27507712
 C     78  77  76     2.962594001195   105.49460519   350.37939064
 C     76  13   4     2.847535754630   117.40999446    99.26536617
 H     76  13   4     2.119612394262    35.52693834   185.80469970
 H     76  13   4     2.039766572384    67.78818999   354.72776383
 H     77  76  13     2.158014292243   105.55682537    88.12394613
 H     77  76  13     2.001326147421   114.36236009   323.76536915
 H     78  77  76     2.026329286527   118.39932983   232.96558341
 H     78  77  76     2.086757410860   112.11706919   107.23280259
 H     79  78  77     1.910960734052   111.07589676   235.40512651
 H     79  78  77     2.016790241184   113.74416306   116.27185713
 H     80  76  13     2.143152730094   111.09605550   268.15725186
 H     80  76  13     2.108124811247   112.71078365    33.48978944

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.8 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     92436
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    167187
          la=0 lb=0:  32295 shell pairs
          la=1 lb=0:  29116 shell pairs
          la=1 lb=1:   6618 shell pairs
          la=2 lb=0:  10784 shell pairs
          la=2 lb=1:   4781 shell pairs
          la=2 lb=2:    879 shell pairs
          la=3 lb=0:   4887 shell pairs
          la=3 lb=1:   2159 shell pairs
          la=3 lb=2:    756 shell pairs
          la=3 lb=3:    161 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=   3116.823486441785 Eh

SHARK setup successfully completed in   3.1 seconds

Maximum memory used throughout the entire GTOINT-calculation: 128.4 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   3116.8234864418 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 5.271e-05
Time for diagonalization                   ...    0.288 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.263 sec
Total time needed                          ...    0.563 sec

Time for model grid setup =    0.836 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 (   1.4 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                  ...    46535
Total number of batches                      ...      783
Average number of points per batch           ...       59
Average number of grid points per atom       ...      517
UseSFitting                                  ... on

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

Total number of grid points                  ...    94597
Total number of batches                      ...     1520
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1051
UseSFitting                                  ... on

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

Total number of grid points                  ...   203640
Total number of batches                      ...     3231
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2263
UseSFitting                                  ... on

Time for X-Grid setup             =    4.372 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3723337095   0.000000000000 0.03401788  0.00044116  0.2228405 0.7000
  1  -1170.0217462843  -0.649412574742 0.02691936  0.00035254  0.1628789 0.7000
                               ***Turning on DIIS***
  2  -1170.4051154441  -0.383369159817 0.01952025  0.00023584  0.1207029 0.7000
  3  -1174.8191586640  -4.414043219970 0.04977511  0.00052330  0.0890993 0.0000
  4  -1170.9574103047   3.861748359322 0.00622245  0.00009643  0.0083086 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  -1171.21626246  -0.2588521574  0.001115  0.001115  0.002329  0.000043
               *** Restarting incremental Fock matrix formation ***
  6  -1171.18937043   0.0268920296  0.000364  0.000507  0.004899  0.000046
  7  -1171.18950088  -0.0001304488  0.000152  0.000328  0.001332  0.000016
  8  -1171.18952081  -0.0000199325  0.000042  0.000040  0.000541  0.000005
  9  -1171.18952202  -0.0000012057  0.000009  0.000010  0.000051  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.764105546 Eh
New exchange energy                            =   -177.764117917 Eh
Exchange energy change after final integration =     -0.000012372 Eh
Total energy after final integration           =  -1171.189534388 Eh
Final COS-X integration done in                =    46.932 sec

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

Total Energy       :        -1171.18953439 Eh          -31869.68745 eV

Components:
Nuclear Repulsion  :         3116.82348644 Eh           84813.07888 eV
Electronic Energy  :        -4288.01302083 Eh         -116682.76633 eV
One Electron Energy:        -7786.30177161 Eh         -211876.04278 eV
Two Electron Energy:         3498.28875078 Eh           95193.27644 eV
Max COSX asymmetry :            0.00000646 Eh               0.00018 eV

Virial components:
Potential Energy   :        -2342.69234057 Eh          -63747.89947 eV
Kinetic Energy     :         1171.50280618 Eh           31878.21201 eV
Virial Ratio       :            1.99973259


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

  Last Energy change         ...    3.2096e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.1094e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0018e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.1881e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.3741e-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     -11.220376      -305.3219 
   1   2.0000     -11.218248      -305.2640 
   2   2.0000     -11.216448      -305.2151 
   3   2.0000     -11.214478      -305.1615 
   4   2.0000     -11.214040      -305.1495 
   5   2.0000     -11.213068      -305.1231 
   6   2.0000     -11.211850      -305.0900 
   7   2.0000     -11.211626      -305.0839 
   8   2.0000     -11.209516      -305.0264 
   9   2.0000     -11.209345      -305.0218 
  10   2.0000     -11.209203      -305.0179 
  11   2.0000     -11.207601      -304.9743 
  12   2.0000     -11.207399      -304.9688 
  13   2.0000     -11.206720      -304.9504 
  14   2.0000     -11.206201      -304.9362 
  15   2.0000     -11.206070      -304.9327 
  16   2.0000     -11.205382      -304.9139 
  17   2.0000     -11.205302      -304.9118 
  18   2.0000     -11.204750      -304.8967 
  19   2.0000     -11.204454      -304.8887 
  20   2.0000     -11.203563      -304.8645 
  21   2.0000     -11.202362      -304.8318 
  22   2.0000     -11.201031      -304.7955 
  23   2.0000     -11.199816      -304.7625 
  24   2.0000     -11.198876      -304.7369 
  25   2.0000     -11.197904      -304.7105 
  26   2.0000     -11.196848      -304.6817 
  27   2.0000     -11.195479      -304.6445 
  28   2.0000     -11.194514      -304.6182 
  29   2.0000     -11.193500      -304.5906 
  30   2.0000      -1.122151       -30.5353 
  31   2.0000      -1.120243       -30.4833 
  32   2.0000      -1.115687       -30.3594 
  33   2.0000      -1.110998       -30.2318 
  34   2.0000      -1.106352       -30.1054 
  35   2.0000      -1.094934       -29.7947 
  36   2.0000      -0.976588       -26.5743 
  37   2.0000      -0.975407       -26.5422 
  38   2.0000      -0.970944       -26.4207 
  39   2.0000      -0.970731       -26.4149 
  40   2.0000      -0.969233       -26.3742 
  41   2.0000      -0.963931       -26.2299 
  42   2.0000      -0.962016       -26.1778 
  43   2.0000      -0.960236       -26.1293 
  44   2.0000      -0.954974       -25.9862 
  45   2.0000      -0.951777       -25.8992 
  46   2.0000      -0.949650       -25.8413 
  47   2.0000      -0.945764       -25.7356 
  48   2.0000      -0.784756       -21.3543 
  49   2.0000      -0.778691       -21.1893 
  50   2.0000      -0.777511       -21.1572 
  51   2.0000      -0.776283       -21.1237 
  52   2.0000      -0.773249       -21.0412 
  53   2.0000      -0.771518       -20.9941 
  54   2.0000      -0.769474       -20.9384 
  55   2.0000      -0.767872       -20.8948 
  56   2.0000      -0.764283       -20.7972 
  57   2.0000      -0.761325       -20.7167 
  58   2.0000      -0.761010       -20.7081 
  59   2.0000      -0.750852       -20.4317 
  60   2.0000      -0.674037       -18.3415 
  61   2.0000      -0.665672       -18.1139 
  62   2.0000      -0.661836       -18.0095 
  63   2.0000      -0.659654       -17.9501 
  64   2.0000      -0.653427       -17.7806 
  65   2.0000      -0.647194       -17.6110 
  66   2.0000      -0.641440       -17.4545 
  67   2.0000      -0.640859       -17.4387 
  68   2.0000      -0.639899       -17.4125 
  69   2.0000      -0.636453       -17.3188 
  70   2.0000      -0.634590       -17.2681 
  71   2.0000      -0.629501       -17.1296 
  72   2.0000      -0.593684       -16.1550 
  73   2.0000      -0.583920       -15.8893 
  74   2.0000      -0.581917       -15.8348 
  75   2.0000      -0.579691       -15.7742 
  76   2.0000      -0.578262       -15.7353 
  77   2.0000      -0.573500       -15.6057 
  78   2.0000      -0.571944       -15.5634 
  79   2.0000      -0.570619       -15.5273 
  80   2.0000      -0.568329       -15.4650 
  81   2.0000      -0.566301       -15.4098 
  82   2.0000      -0.558507       -15.1978 
  83   2.0000      -0.553634       -15.0651 
  84   2.0000      -0.496787       -13.5183 
  85   2.0000      -0.494184       -13.4474 
  86   2.0000      -0.492447       -13.4002 
  87   2.0000      -0.488406       -13.2902 
  88   2.0000      -0.483813       -13.1652 
  89   2.0000      -0.483738       -13.1632 
  90   2.0000      -0.479410       -13.0454 
  91   2.0000      -0.478928       -13.0323 
  92   2.0000      -0.477605       -12.9963 
  93   2.0000      -0.474400       -12.9091 
  94   2.0000      -0.472864       -12.8673 
  95   2.0000      -0.470903       -12.8139 
  96   2.0000      -0.469596       -12.7784 
  97   2.0000      -0.465812       -12.6754 
  98   2.0000      -0.464985       -12.6529 
  99   2.0000      -0.464577       -12.6418 
 100   2.0000      -0.460749       -12.5376 
 101   2.0000      -0.460389       -12.5278 
 102   2.0000      -0.457765       -12.4564 
 103   2.0000      -0.456658       -12.4263 
 104   2.0000      -0.455053       -12.3826 
 105   2.0000      -0.452571       -12.3151 
 106   2.0000      -0.451539       -12.2870 
 107   2.0000      -0.450468       -12.2578 
 108   2.0000      -0.449241       -12.2245 
 109   2.0000      -0.447382       -12.1739 
 110   2.0000      -0.445198       -12.1144 
 111   2.0000      -0.441579       -12.0160 
 112   2.0000      -0.440445       -11.9851 
 113   2.0000      -0.440354       -11.9826 
 114   2.0000      -0.436927       -11.8894 
 115   2.0000      -0.435155       -11.8412 
 116   2.0000      -0.433532       -11.7970 
 117   2.0000      -0.432823       -11.7777 
 118   2.0000      -0.431199       -11.7335 
 119   2.0000      -0.415242       -11.2993 
 120   0.0000       0.107519         2.9257 
 121   0.0000       0.118456         3.2234 
 122   0.0000       0.127073         3.4578 
 123   0.0000       0.131270         3.5720 
 124   0.0000       0.139622         3.7993 
 125   0.0000       0.143610         3.9078 
 126   0.0000       0.145952         3.9716 
 127   0.0000       0.147622         4.0170 
 128   0.0000       0.153687         4.1820 
 129   0.0000       0.156864         4.2685 
 130   0.0000       0.160147         4.3578 
 131   0.0000       0.166481         4.5302 
 132   0.0000       0.168516         4.5855 
 133   0.0000       0.169616         4.6155 
 134   0.0000       0.173942         4.7332 
 135   0.0000       0.177200         4.8219 
 136   0.0000       0.180787         4.9195 
 137   0.0000       0.182587         4.9684 
 138   0.0000       0.186761         5.0820 
 139   0.0000       0.189549         5.1579 
 140   0.0000       0.192745         5.2449 
 141   0.0000       0.195352         5.3158 
 142   0.0000       0.196981         5.3601 
 143   0.0000       0.198775         5.4089 
 144   0.0000       0.200892         5.4666 
 145   0.0000       0.202728         5.5165 
 146   0.0000       0.205490         5.5917 
 147   0.0000       0.209683         5.7058 
 148   0.0000       0.214203         5.8288 
 149   0.0000       0.217456         5.9173 
 150   0.0000       0.220728         6.0063 
 151   0.0000       0.223578         6.0839 
 152   0.0000       0.228563         6.2195 
 153   0.0000       0.230558         6.2738 
 154   0.0000       0.233347         6.3497 
 155   0.0000       0.237905         6.4737 
 156   0.0000       0.242016         6.5856 
 157   0.0000       0.243450         6.6246 
 158   0.0000       0.245687         6.6855 
 159   0.0000       0.250608         6.8194 
 160   0.0000       0.253970         6.9109 
 161   0.0000       0.254603         6.9281 
 162   0.0000       0.260941         7.1006 
 163   0.0000       0.264116         7.1870 
 164   0.0000       0.265366         7.2210 
 165   0.0000       0.267377         7.2757 
 166   0.0000       0.270137         7.3508 
 167   0.0000       0.273069         7.4306 
 168   0.0000       0.274001         7.4560 
 169   0.0000       0.277345         7.5469 
 170   0.0000       0.279491         7.6053 
 171   0.0000       0.285135         7.7589 
 172   0.0000       0.287213         7.8154 
 173   0.0000       0.288238         7.8434 
 174   0.0000       0.289614         7.8808 
 175   0.0000       0.292953         7.9717 
 176   0.0000       0.296664         8.0726 
 177   0.0000       0.298174         8.1137 
 178   0.0000       0.299816         8.1584 
 179   0.0000       0.301927         8.2158 
 180   0.0000       0.304683         8.2909 
 181   0.0000       0.307719         8.3735 
 182   0.0000       0.309907         8.4330 
 183   0.0000       0.311125         8.4661 
 184   0.0000       0.312706         8.5092 
 185   0.0000       0.313969         8.5435 
 186   0.0000       0.320678         8.7261 
 187   0.0000       0.321729         8.7547 
 188   0.0000       0.325509         8.8576 
 189   0.0000       0.328661         8.9433 
 190   0.0000       0.330922         9.0048 
 191   0.0000       0.333678         9.0798 
 192   0.0000       0.335039         9.1169 
 193   0.0000       0.338915         9.2223 
 194   0.0000       0.341868         9.3027 
 195   0.0000       0.342956         9.3323 
 196   0.0000       0.348875         9.4934 
 197   0.0000       0.353909         9.6304 
 198   0.0000       0.354415         9.6441 
 199   0.0000       0.361940         9.8489 
 200   0.0000       0.363052         9.8791 
 201   0.0000       0.365916         9.9571 
 202   0.0000       0.369875        10.0648 
 203   0.0000       0.370925        10.0934 
 204   0.0000       0.375070        10.2062 
 205   0.0000       0.376435        10.2433 
 206   0.0000       0.379966        10.3394 
 207   0.0000       0.381608        10.3841 
 208   0.0000       0.383846        10.4450 
 209   0.0000       0.386699        10.5226 
 210   0.0000       0.390289        10.6203 
 211   0.0000       0.393472        10.7069 
 212   0.0000       0.394865        10.7448 
 213   0.0000       0.401033        10.9127 
 214   0.0000       0.404692        11.0122 
 215   0.0000       0.407931        11.1004 
 216   0.0000       0.409945        11.1552 
 217   0.0000       0.416343        11.3293 
 218   0.0000       0.418118        11.3776 
 219   0.0000       0.422337        11.4924 
 220   0.0000       0.424388        11.5482 
 221   0.0000       0.428652        11.6642 
 222   0.0000       0.432623        11.7723 
 223   0.0000       0.433127        11.7860 
 224   0.0000       0.438044        11.9198 
 225   0.0000       0.439372        11.9559 
 226   0.0000       0.444086        12.0842 
 227   0.0000       0.449315        12.2265 
 228   0.0000       0.450141        12.2490 
 229   0.0000       0.451068        12.2742 
 230   0.0000       0.454160        12.3583 
 231   0.0000       0.460859        12.5406 
 232   0.0000       0.466134        12.6841 
 233   0.0000       0.475272        12.9328 
 234   0.0000       0.477920        13.0049 
 235   0.0000       0.481132        13.0923 
 236   0.0000       0.482607        13.1324 
 237   0.0000       0.486964        13.2510 
 238   0.0000       0.492751        13.4084 
 239   0.0000       0.495378        13.4799 
 240   0.0000       0.500153        13.6099 
 241   0.0000       0.501379        13.6432 
 242   0.0000       0.508304        13.8316 
 243   0.0000       0.509669        13.8688 
 244   0.0000       0.515445        14.0260 
 245   0.0000       0.519837        14.1455 
 246   0.0000       0.522686        14.2230 
 247   0.0000       0.526716        14.3327 
 248   0.0000       0.528306        14.3759 
 249   0.0000       0.530246        14.4287 
 250   0.0000       0.531874        14.4730 
 251   0.0000       0.534832        14.5535 
 252   0.0000       0.536093        14.5878 
 253   0.0000       0.543748        14.7961 
 254   0.0000       0.544998        14.8301 
 255   0.0000       0.548189        14.9170 
 256   0.0000       0.549389        14.9496 
 257   0.0000       0.554749        15.0955 
 258   0.0000       0.555345        15.1117 
 259   0.0000       0.558275        15.1914 
 260   0.0000       0.561871        15.2893 
 261   0.0000       0.563888        15.3442 
 262   0.0000       0.565801        15.3962 
 263   0.0000       0.569987        15.5101 
 264   0.0000       0.573343        15.6015 
 265   0.0000       0.575791        15.6681 
 266   0.0000       0.578540        15.7429 
 267   0.0000       0.580872        15.8063 
 268   0.0000       0.582870        15.8607 
 269   0.0000       0.583900        15.8887 
 270   0.0000       0.586091        15.9483 
 271   0.0000       0.587784        15.9944 
 272   0.0000       0.590938        16.0802 
 273   0.0000       0.592043        16.1103 
 274   0.0000       0.594222        16.1696 
 275   0.0000       0.596184        16.2230 
 276   0.0000       0.598831        16.2950 
 277   0.0000       0.599493        16.3130 
 278   0.0000       0.601055        16.3556 
 279   0.0000       0.605697        16.4818 
 280   0.0000       0.607686        16.5360 
 281   0.0000       0.608385        16.5550 
 282   0.0000       0.609699        16.5907 
 283   0.0000       0.611897        16.6506 
 284   0.0000       0.613970        16.7070 
 285   0.0000       0.615464        16.7476 
 286   0.0000       0.617073        16.7914 
 287   0.0000       0.620230        16.8773 
 288   0.0000       0.620593        16.8872 
 289   0.0000       0.621916        16.9232 
 290   0.0000       0.624016        16.9803 
 291   0.0000       0.629528        17.1303 
 292   0.0000       0.631143        17.1743 
 293   0.0000       0.631601        17.1867 
 294   0.0000       0.634466        17.2647 
 295   0.0000       0.635959        17.3053 
 296   0.0000       0.638876        17.3847 
 297   0.0000       0.643617        17.5137 
 298   0.0000       0.644722        17.5438 
 299   0.0000       0.651431        17.7263 
 300   0.0000       0.652758        17.7625 
 301   0.0000       0.654325        17.8051 
 302   0.0000       0.657050        17.8792 
 303   0.0000       0.660522        17.9737 
 304   0.0000       0.663055        18.0426 
 305   0.0000       0.665306        18.1039 
 306   0.0000       0.668353        18.1868 
 307   0.0000       0.671213        18.2646 
 308   0.0000       0.675116        18.3708 
 309   0.0000       0.679075        18.4786 
 310   0.0000       0.680645        18.5213 
 311   0.0000       0.683376        18.5956 
 312   0.0000       0.686781        18.6883 
 313   0.0000       0.688508        18.7353 
 314   0.0000       0.692075        18.8323 
 315   0.0000       0.694586        18.9006 
 316   0.0000       0.696194        18.9444 
 317   0.0000       0.698663        19.0116 
 318   0.0000       0.704379        19.1671 
 319   0.0000       0.706327        19.2201 
 320   0.0000       0.708380        19.2760 
 321   0.0000       0.711261        19.3544 
 322   0.0000       0.713043        19.4029 
 323   0.0000       0.715666        19.4743 
 324   0.0000       0.717207        19.5162 
 325   0.0000       0.718307        19.5461 
 326   0.0000       0.719720        19.5846 
 327   0.0000       0.723328        19.6828 
 328   0.0000       0.724727        19.7208 
 329   0.0000       0.726743        19.7757 
 330   0.0000       0.732860        19.9421 
 331   0.0000       0.733079        19.9481 
 332   0.0000       0.736293        20.0356 
 333   0.0000       0.739796        20.1309 
 334   0.0000       0.743633        20.2353 
 335   0.0000       0.744385        20.2558 
 336   0.0000       0.751320        20.4444 
 337   0.0000       0.754483        20.5305 
 338   0.0000       0.758231        20.6325 
 339   0.0000       0.761114        20.7110 
 340   0.0000       0.762443        20.7471 
 341   0.0000       0.768166        20.9028 
 342   0.0000       0.769774        20.9466 
 343   0.0000       0.770421        20.9642 
 344   0.0000       0.777378        21.1535 
 345   0.0000       0.780553        21.2399 
 346   0.0000       0.780800        21.2466 
 347   0.0000       0.784813        21.3558 
 348   0.0000       0.790210        21.5027 
 349   0.0000       0.795791        21.6546 
 350   0.0000       0.798015        21.7151 
 351   0.0000       0.802233        21.8299 
 352   0.0000       0.804893        21.9022 
 353   0.0000       0.811897        22.0928 
 354   0.0000       0.815780        22.1985 
 355   0.0000       0.819280        22.2937 
 356   0.0000       0.820222        22.3194 
 357   0.0000       0.827991        22.5308 
 358   0.0000       0.829372        22.5684 
 359   0.0000       0.839204        22.8359 
 360   0.0000       0.844592        22.9825 
 361   0.0000       0.846197        23.0262 
 362   0.0000       0.846892        23.0451 
 363   0.0000       0.848184        23.0803 
 364   0.0000       0.855024        23.2664 
 365   0.0000       0.863148        23.4875 
 366   0.0000       0.863803        23.5053 
 367   0.0000       0.865562        23.5531 
 368   0.0000       0.869538        23.6613 
 369   0.0000       0.876198        23.8426 
 370   0.0000       0.880172        23.9507 
 371   0.0000       0.883488        24.0409 
 372   0.0000       0.885721        24.1017 
 373   0.0000       0.887506        24.1503 
 374   0.0000       0.892383        24.2830 
 375   0.0000       0.900812        24.5123 
 376   0.0000       0.901976        24.5440 
 377   0.0000       0.908839        24.7308 
 378   0.0000       0.912452        24.8291 
 379   0.0000       0.917992        24.9798 
 380   0.0000       0.923237        25.1226 
 381   0.0000       0.928187        25.2573 
 382   0.0000       0.936226        25.4760 
 383   0.0000       0.938906        25.5489 
 384   0.0000       0.948510        25.8103 
 385   0.0000       0.953762        25.9532 
 386   0.0000       0.965923        26.2841 
 387   0.0000       0.967213        26.3192 
 388   0.0000       0.974748        26.5242 
 389   0.0000       0.978704        26.6319 
 390   0.0000       0.990389        26.9498 
 391   0.0000       1.001033        27.2395 
 392   0.0000       1.003854        27.3163 
 393   0.0000       1.012930        27.5632 
 394   0.0000       1.016178        27.6516 
 395   0.0000       1.050183        28.5769 
 396   0.0000       1.057039        28.7635 
 397   0.0000       1.063863        28.9492 
 398   0.0000       1.064557        28.9681 
 399   0.0000       1.069172        29.0936 
 400   0.0000       1.079143        29.3650 
 401   0.0000       1.081284        29.4232 
 402   0.0000       1.084754        29.5176 
 403   0.0000       1.085254        29.5313 
 404   0.0000       1.086237        29.5580 
 405   0.0000       1.095202        29.8020 
 406   0.0000       1.097046        29.8521 
 407   0.0000       1.100998        29.9597 
 408   0.0000       1.105088        30.0710 
 409   0.0000       1.106198        30.1012 
 410   0.0000       1.108407        30.1613 
 411   0.0000       1.114591        30.3296 
 412   0.0000       1.118438        30.4342 
 413   0.0000       1.124514        30.5996 
 414   0.0000       1.125151        30.6169 
 415   0.0000       1.131066        30.7779 
 416   0.0000       1.134105        30.8606 
 417   0.0000       1.143501        31.1162 
 418   0.0000       1.146063        31.1860 
 419   0.0000       1.150346        31.3025 
 420   0.0000       1.155646        31.4467 
 421   0.0000       1.155976        31.4557 
 422   0.0000       1.158340        31.5200 
 423   0.0000       1.164602        31.6904 
 424   0.0000       1.170930        31.8626 
 425   0.0000       1.173286        31.9267 
 426   0.0000       1.181070        32.1386 
 427   0.0000       1.184447        32.2304 
 428   0.0000       1.185924        32.2706 
 429   0.0000       1.191039        32.4098 
 430   0.0000       1.194478        32.5034 
 431   0.0000       1.199161        32.6308 
 432   0.0000       1.203538        32.7499 
 433   0.0000       1.204066        32.7643 
 434   0.0000       1.206401        32.8278 
 435   0.0000       1.210279        32.9334 
 436   0.0000       1.212243        32.9868 
 437   0.0000       1.217691        33.1351 
 438   0.0000       1.224216        33.3126 
 439   0.0000       1.227271        33.3957 
 440   0.0000       1.231845        33.5202 
 441   0.0000       1.234997        33.6060 
 442   0.0000       1.236392        33.6439 
 443   0.0000       1.240816        33.7643 
 444   0.0000       1.247779        33.9538 
 445   0.0000       1.249442        33.9990 
 446   0.0000       1.255163        34.1547 
 447   0.0000       1.257914        34.2296 
 448   0.0000       1.261190        34.3187 
 449   0.0000       1.263805        34.3899 
 450   0.0000       1.268494        34.5175 
 451   0.0000       1.270015        34.5589 
 452   0.0000       1.277082        34.7512 
 453   0.0000       1.285325        34.9755 
 454   0.0000       1.288897        35.0727 
 455   0.0000       1.293841        35.2072 
 456   0.0000       1.294775        35.2326 
 457   0.0000       1.297174        35.2979 
 458   0.0000       1.299970        35.3740 
 459   0.0000       1.305019        35.5114 
 460   0.0000       1.308334        35.6016 
 461   0.0000       1.311142        35.6780 
 462   0.0000       1.313145        35.7325 
 463   0.0000       1.317329        35.8463 
 464   0.0000       1.320964        35.9452 
 465   0.0000       1.322192        35.9787 
 466   0.0000       1.325998        36.0822 
 467   0.0000       1.329408        36.1750 
 468   0.0000       1.337023        36.3822 
 469   0.0000       1.340426        36.4749 
 470   0.0000       1.343538        36.5595 
 471   0.0000       1.346686        36.6452 
 472   0.0000       1.352100        36.7925 
 473   0.0000       1.355434        36.8832 
 474   0.0000       1.355858        36.8948 
 475   0.0000       1.362071        37.0638 
 476   0.0000       1.364988        37.1432 
 477   0.0000       1.370456        37.2920 
 478   0.0000       1.374819        37.4107 
 479   0.0000       1.378531        37.5117 
 480   0.0000       1.381418        37.5903 
 481   0.0000       1.383379        37.6437 
 482   0.0000       1.392410        37.8894 
 483   0.0000       1.396283        37.9948 
 484   0.0000       1.402257        38.1574 
 485   0.0000       1.404706        38.2240 
 486   0.0000       1.405941        38.2576 
 487   0.0000       1.411140        38.3991 
 488   0.0000       1.413300        38.4579 
 489   0.0000       1.418707        38.6050 
 490   0.0000       1.421323        38.6762 
 491   0.0000       1.423251        38.7286 
 492   0.0000       1.426725        38.8232 
 493   0.0000       1.431408        38.9506 
 494   0.0000       1.433107        38.9968 
 495   0.0000       1.435520        39.0625 
 496   0.0000       1.441775        39.2327 
 497   0.0000       1.443428        39.2777 
 498   0.0000       1.446566        39.3631 
 499   0.0000       1.449503        39.4430 
 500   0.0000       1.452356        39.5206 
 501   0.0000       1.455365        39.6025 
 502   0.0000       1.459313        39.7099 
 503   0.0000       1.463618        39.8271 
 504   0.0000       1.469402        39.9844 
 505   0.0000       1.470883        40.0248 
 506   0.0000       1.476052        40.1654 
 507   0.0000       1.482126        40.3307 
 508   0.0000       1.486370        40.4462 
 509   0.0000       1.491353        40.5818 
 510   0.0000       1.494430        40.6655 
 511   0.0000       1.498387        40.7732 
 512   0.0000       1.503435        40.9105 
 513   0.0000       1.505529        40.9675 
 514   0.0000       1.515792        41.2468 
 515   0.0000       1.524449        41.4824 
 516   0.0000       1.526021        41.5252 
 517   0.0000       1.528709        41.5983 
 518   0.0000       1.535781        41.7907 
 519   0.0000       1.550400        42.1885 
 520   0.0000       1.554069        42.2884 
 521   0.0000       1.563850        42.5545 
 522   0.0000       1.579650        42.9845 
 523   0.0000       1.585485        43.1432 
 524   0.0000       1.586358        43.1670 
 525   0.0000       1.590502        43.2798 
 526   0.0000       1.595748        43.4225 
 527   0.0000       1.601356        43.5751 
 528   0.0000       1.619441        44.0672 
 529   0.0000       1.626059        44.2473 
 530   0.0000       1.641731        44.6738 
 531   0.0000       1.654655        45.0255 
 532   0.0000       1.656539        45.0767 
 533   0.0000       1.660070        45.1728 
 534   0.0000       1.667813        45.3835 
 535   0.0000       1.681370        45.7524 
 536   0.0000       1.693272        46.0763 
 537   0.0000       1.705138        46.3992 
 538   0.0000       1.706051        46.4240 
 539   0.0000       1.711194        46.5639 
 540   0.0000       1.747120        47.5416 
 541   0.0000       1.754716        47.7483 
 542   0.0000       1.763556        47.9888 
 543   0.0000       1.774704        48.2922 
 544   0.0000       1.778351        48.3914 
 545   0.0000       1.787481        48.6398 
 546   0.0000       1.792396        48.7736 
 547   0.0000       1.808765        49.2190 
 548   0.0000       1.820177        49.5295 
 549   0.0000       1.821366        49.5619 
 550   0.0000       1.824253        49.6404 
 551   0.0000       1.831582        49.8399 
 552   0.0000       1.832581        49.8671 
 553   0.0000       1.835313        49.9414 
 554   0.0000       1.837857        50.0106 
 555   0.0000       1.840248        50.0757 
 556   0.0000       1.842066        50.1252 
 557   0.0000       1.846607        50.2487 
 558   0.0000       1.851377        50.3785 
 559   0.0000       1.852791        50.4170 
 560   0.0000       1.862150        50.6717 
 561   0.0000       1.866368        50.7865 
 562   0.0000       1.868807        50.8528 
 563   0.0000       1.873770        50.9879 
 564   0.0000       1.877293        51.0837 
 565   0.0000       1.889294        51.4103 
 566   0.0000       1.892795        51.5056 
 567   0.0000       1.896888        51.6170 
 568   0.0000       1.901448        51.7410 
 569   0.0000       1.907649        51.9098 
 570   0.0000       1.910990        52.0007 
 571   0.0000       1.917310        52.1726 
 572   0.0000       1.921773        52.2941 
 573   0.0000       1.924222        52.3608 
 574   0.0000       1.925595        52.3981 
 575   0.0000       1.927704        52.4555 
 576   0.0000       1.929264        52.4979 
 577   0.0000       1.932907        52.5971 
 578   0.0000       1.934233        52.6332 
 579   0.0000       1.939510        52.7768 
 580   0.0000       1.940350        52.7996 
 581   0.0000       1.949110        53.0380 
 582   0.0000       1.952861        53.1400 
 583   0.0000       1.955484        53.2114 
 584   0.0000       1.955561        53.2135 
 585   0.0000       1.961537        53.3761 
 586   0.0000       1.964177        53.4480 
 587   0.0000       1.968385        53.5625 
 588   0.0000       1.972945        53.6866 
 589   0.0000       1.976012        53.7700 
 590   0.0000       1.980974        53.9051 
 591   0.0000       1.985052        54.0160 
 592   0.0000       1.988354        54.1059 
 593   0.0000       1.993977        54.2589 
 594   0.0000       1.995264        54.2939 
 595   0.0000       1.999952        54.4215 
 596   0.0000       2.001422        54.4615 
 597   0.0000       2.012163        54.7537 
 598   0.0000       2.014468        54.8165 
 599   0.0000       2.020886        54.9911 
 600   0.0000       2.025099        55.1057 
 601   0.0000       2.028139        55.1885 
 602   0.0000       2.031726        55.2861 
 603   0.0000       2.040099        55.5139 
 604   0.0000       2.045026        55.6480 
 605   0.0000       2.045344        55.6566 
 606   0.0000       2.055821        55.9417 
 607   0.0000       2.058247        56.0078 
 608   0.0000       2.058921        56.0261 
 609   0.0000       2.060508        56.0693 
 610   0.0000       2.063095        56.1397 
 611   0.0000       2.066773        56.2398 
 612   0.0000       2.070627        56.3446 
 613   0.0000       2.072869        56.4056 
 614   0.0000       2.077459        56.5305 
 615   0.0000       2.081758        56.6475 
 616   0.0000       2.087075        56.7922 
 617   0.0000       2.087446        56.8023 
 618   0.0000       2.090167        56.8763 
 619   0.0000       2.095749        57.0282 
 620   0.0000       2.099395        57.1274 
 621   0.0000       2.100954        57.1699 
 622   0.0000       2.106564        57.3225 
 623   0.0000       2.107456        57.3468 
 624   0.0000       2.109932        57.4142 
 625   0.0000       2.112616        57.4872 
 626   0.0000       2.113817        57.5199 
 627   0.0000       2.121362        57.7252 
 628   0.0000       2.121906        57.7400 
 629   0.0000       2.128660        57.9238 
 630   0.0000       2.129830        57.9556 
 631   0.0000       2.130600        57.9766 
 632   0.0000       2.133819        58.0642 
 633   0.0000       2.135207        58.1019 
 634   0.0000       2.142566        58.3022 
 635   0.0000       2.144258        58.3482 
 636   0.0000       2.146276        58.4031 
 637   0.0000       2.153068        58.5880 
 638   0.0000       2.159714        58.7688 
 639   0.0000       2.161902        58.8284 
 640   0.0000       2.166283        58.9476 
 641   0.0000       2.168460        59.0068 
 642   0.0000       2.172496        59.1166 
 643   0.0000       2.174601        59.1739 
 644   0.0000       2.176118        59.2152 
 645   0.0000       2.184215        59.4355 
 646   0.0000       2.184609        59.4462 
 647   0.0000       2.186562        59.4994 
 648   0.0000       2.192325        59.6562 
 649   0.0000       2.196709        59.7755 
 650   0.0000       2.206893        60.0526 
 651   0.0000       2.211394        60.1751 
 652   0.0000       2.213461        60.2313 
 653   0.0000       2.219393        60.3927 
 654   0.0000       2.222547        60.4786 
 655   0.0000       2.234041        60.7914 
 656   0.0000       2.238520        60.9132 
 657   0.0000       2.245636        61.1069 
 658   0.0000       2.250006        61.2258 
 659   0.0000       2.251971        61.2792 
 660   0.0000       2.255500        61.3753 
 661   0.0000       2.259931        61.4958 
 662   0.0000       2.263006        61.5795 
 663   0.0000       2.267794        61.7098 
 664   0.0000       2.271879        61.8210 
 665   0.0000       2.272602        61.8406 
 666   0.0000       2.278065        61.9893 
 667   0.0000       2.279345        62.0241 
 668   0.0000       2.280287        62.0498 
 669   0.0000       2.282568        62.1118 
 670   0.0000       2.289234        62.2932 
 671   0.0000       2.291337        62.3505 
 672   0.0000       2.293536        62.4103 
 673   0.0000       2.296862        62.5008 
 674   0.0000       2.300580        62.6020 
 675   0.0000       2.303109        62.6708 
 676   0.0000       2.305108        62.7252 
 677   0.0000       2.307430        62.7884 
 678   0.0000       2.311686        62.9042 
 679   0.0000       2.312839        62.9356 
 680   0.0000       2.317418        63.0602 
 681   0.0000       2.323660        63.2300 
 682   0.0000       2.327263        63.3281 
 683   0.0000       2.329953        63.4012 
 684   0.0000       2.331974        63.4562 
 685   0.0000       2.336614        63.5825 
 686   0.0000       2.341898        63.7263 
 687   0.0000       2.344575        63.7991 
 688   0.0000       2.347825        63.8876 
 689   0.0000       2.356403        64.1210 
 690   0.0000       2.364311        64.3362 
 691   0.0000       2.364881        64.3517 
 692   0.0000       2.374597        64.6161 
 693   0.0000       2.379019        64.7364 
 694   0.0000       2.386986        64.9532 
 695   0.0000       2.396473        65.2113 
 696   0.0000       2.407657        65.5157 
 697   0.0000       2.429988        66.1233 
 698   0.0000       2.433545        66.2201 
 699   0.0000       2.439119        66.3718 
 700   0.0000       2.444814        66.5268 
 701   0.0000       2.452627        66.7394 
 702   0.0000       2.460270        66.9474 
 703   0.0000       2.463767        67.0425 
 704   0.0000       2.471260        67.2464 
 705   0.0000       2.473723        67.3134 
 706   0.0000       2.482470        67.5514 
 707   0.0000       2.488516        67.7160 
 708   0.0000       2.496684        67.9382 
 709   0.0000       2.503206        68.1157 
 710   0.0000       2.509449        68.2856 
 711   0.0000       2.512136        68.3587 
 712   0.0000       2.517469        68.5038 
 713   0.0000       2.543305        69.2069 
 714   0.0000       2.552849        69.4666 
 715   0.0000       2.559068        69.6358 
 716   0.0000       2.559641        69.6514 
 717   0.0000       2.567567        69.8671 
 718   0.0000       2.572342        69.9970 
 719   0.0000       2.581770        70.2535 
 720   0.0000       2.584806        70.3361 
 721   0.0000       2.587014        70.3962 
 722   0.0000       2.591914        70.5296 
 723   0.0000       2.594359        70.5961 
 724   0.0000       2.600632        70.7668 
 725   0.0000       2.603427        70.8429 
 726   0.0000       2.607776        70.9612 
 727   0.0000       2.609417        71.0058 
 728   0.0000       2.614309        71.1390 
 729   0.0000       2.618196        71.2447 
 730   0.0000       2.620743        71.3140 
 731   0.0000       2.622012        71.3486 
 732   0.0000       2.627375        71.4945 
 733   0.0000       2.637647        71.7740 
 734   0.0000       2.643875        71.9435 
 735   0.0000       2.656381        72.2838 
 736   0.0000       2.658071        72.3298 
 737   0.0000       2.663359        72.4737 
 738   0.0000       2.669595        72.6434 
 739   0.0000       2.677896        72.8692 
 740   0.0000       2.679419        72.9107 
 741   0.0000       2.683037        73.0091 
 742   0.0000       2.689554        73.1865 
 743   0.0000       2.693139        73.2840 
 744   0.0000       2.696657        73.3798 
 745   0.0000       2.705165        73.6113 
 746   0.0000       2.709922        73.7407 
 747   0.0000       2.715522        73.8931 
 748   0.0000       2.719655        74.0056 
 749   0.0000       2.725556        74.1662 
 750   0.0000       2.728986        74.2595 
 751   0.0000       2.732363        74.3514 
 752   0.0000       2.735197        74.4285 
 753   0.0000       2.739405        74.5430 
 754   0.0000       2.748932        74.8022 
 755   0.0000       2.751836        74.8813 
 756   0.0000       2.759435        75.0880 
 757   0.0000       2.763057        75.1866 
 758   0.0000       2.766337        75.2759 
 759   0.0000       2.773620        75.4740 
 760   0.0000       2.775817        75.5338 
 761   0.0000       2.778875        75.6170 
 762   0.0000       2.786942        75.8366 
 763   0.0000       2.790899        75.9442 
 764   0.0000       2.792401        75.9851 
 765   0.0000       2.799504        76.1784 
 766   0.0000       2.801492        76.2325 
 767   0.0000       2.807339        76.3916 
 768   0.0000       2.815379        76.6103 
 769   0.0000       2.820349        76.7456 
 770   0.0000       2.825528        76.8865 
 771   0.0000       2.827567        76.9420 
 772   0.0000       2.829928        77.0063 
 773   0.0000       2.834292        77.1250 
 774   0.0000       2.840885        77.3044 
 775   0.0000       2.842483        77.3479 
 776   0.0000       2.848217        77.5039 
 777   0.0000       2.849084        77.5275 
 778   0.0000       2.853061        77.6357 
 779   0.0000       2.854592        77.6774 
 780   0.0000       2.857094        77.7455 
 781   0.0000       2.860930        77.8499 
 782   0.0000       2.861420        77.8632 
 783   0.0000       2.866985        78.0146 
 784   0.0000       2.868802        78.0641 
 785   0.0000       2.872673        78.1694 
 786   0.0000       2.873349        78.1878 
 787   0.0000       2.875871        78.2564 
 788   0.0000       2.877772        78.3082 
 789   0.0000       2.884490        78.4910 
 790   0.0000       2.888280        78.5941 
 791   0.0000       2.890620        78.6578 
 792   0.0000       2.894200        78.7552 
 793   0.0000       2.898918        78.8836 
 794   0.0000       2.901995        78.9673 
 795   0.0000       2.903491        79.0080 
 796   0.0000       2.904839        79.0447 
 797   0.0000       2.908100        79.1334 
 798   0.0000       2.912647        79.2572 
 799   0.0000       2.920131        79.4608 
 800   0.0000       2.923183        79.5438 
 801   0.0000       2.930140        79.7332 
 802   0.0000       2.933035        79.8119 
 803   0.0000       2.935613        79.8821 
 804   0.0000       2.940176        80.0063 
 805   0.0000       2.943047        80.0844 
 806   0.0000       2.945509        80.1514 
 807   0.0000       2.948918        80.2441 
 808   0.0000       2.954448        80.3946 
 809   0.0000       2.955096        80.4123 
 810   0.0000       2.956878        80.4607 
 811   0.0000       2.961122        80.5762 
 812   0.0000       2.962648        80.6177 
 813   0.0000       2.964645        80.6721 
 814   0.0000       2.976799        81.0028 
 815   0.0000       2.977899        81.0327 
 816   0.0000       2.980507        81.1037 
 817   0.0000       2.984812        81.2209 
 818   0.0000       2.985213        81.2318 
 819   0.0000       2.988066        81.3094 
 820   0.0000       2.993432        81.4554 
 821   0.0000       3.000228        81.6404 
 822   0.0000       3.002520        81.7027 
 823   0.0000       3.007131        81.8282 
 824   0.0000       3.019766        82.1720 
 825   0.0000       3.026277        82.3492 
 826   0.0000       3.029386        82.4338 
 827   0.0000       3.036740        82.6339 
 828   0.0000       3.040540        82.7373 
 829   0.0000       3.044998        82.8586 
 830   0.0000       3.048354        82.9499 
 831   0.0000       3.051943        83.0476 
 832   0.0000       3.058158        83.2167 
 833   0.0000       3.061098        83.2967 
 834   0.0000       3.063625        83.3655 
 835   0.0000       3.067278        83.4649 
 836   0.0000       3.071710        83.5855 
 837   0.0000       3.077548        83.7443 
 838   0.0000       3.080789        83.8325 
 839   0.0000       3.085438        83.9590 
 840   0.0000       3.087778        84.0227 
 841   0.0000       3.094745        84.2123 
 842   0.0000       3.098788        84.3223 
 843   0.0000       3.100044        84.3565 
 844   0.0000       3.104858        84.4875 
 845   0.0000       3.109428        84.6118 
 846   0.0000       3.114215        84.7421 
 847   0.0000       3.116007        84.7909 
 848   0.0000       3.124350        85.0179 
 849   0.0000       3.127779        85.1112 
 850   0.0000       3.136658        85.3528 
 851   0.0000       3.137882        85.3861 
 852   0.0000       3.141187        85.4761 
 853   0.0000       3.151261        85.7502 
 854   0.0000       3.153967        85.8238 
 855   0.0000       3.162442        86.0544 
 856   0.0000       3.166363        86.1611 
 857   0.0000       3.170206        86.2657 
 858   0.0000       3.172531        86.3290 
 859   0.0000       3.173896        86.3661 
 860   0.0000       3.176729        86.4432 
 861   0.0000       3.200995        87.1035 
 862   0.0000       3.204334        87.1944 
 863   0.0000       3.208405        87.3051 
 864   0.0000       3.211863        87.3992 
 865   0.0000       3.214449        87.4696 
 866   0.0000       3.220729        87.6405 
 867   0.0000       3.222922        87.7002 
 868   0.0000       3.225075        87.7588 
 869   0.0000       3.227087        87.8135 
 870   0.0000       3.240056        88.1664 
 871   0.0000       3.242730        88.2392 
 872   0.0000       3.246263        88.3353 
 873   0.0000       3.251471        88.4770 
 874   0.0000       3.252474        88.5043 
 875   0.0000       3.263677        88.8092 
 876   0.0000       3.267294        88.9076 
 877   0.0000       3.277143        89.1756 
 878   0.0000       3.278472        89.2118 
 879   0.0000       3.287224        89.4499 
 880   0.0000       3.290977        89.5520 
 881   0.0000       3.300218        89.8035 
 882   0.0000       3.307874        90.0118 
 883   0.0000       3.310880        90.0936 
 884   0.0000       3.316040        90.2340 
 885   0.0000       3.324170        90.4553 
 886   0.0000       3.325634        90.4951 
 887   0.0000       3.327542        90.5470 
 888   0.0000       3.330156        90.6181 
 889   0.0000       3.332337        90.6775 
 890   0.0000       3.334487        90.7360 
 891   0.0000       3.336674        90.7955 
 892   0.0000       3.340044        90.8872 
 893   0.0000       3.349337        91.1401 
 894   0.0000       3.351047        91.1866 
 895   0.0000       3.354073        91.2690 
 896   0.0000       3.356602        91.3378 
 897   0.0000       3.357522        91.3628 
 898   0.0000       3.361696        91.4764 
 899   0.0000       3.365933        91.5917 
 900   0.0000       3.370640        91.7198 
 901   0.0000       3.371283        91.7373 
 902   0.0000       3.372928        91.7820 
 903   0.0000       3.379025        91.9479 
 904   0.0000       3.382139        92.0327 
 905   0.0000       3.384555        92.0984 
 906   0.0000       3.390147        92.2506 
 907   0.0000       3.393098        92.3309 
 908   0.0000       3.397019        92.4376 
 909   0.0000       3.404344        92.6369 
 910   0.0000       3.407052        92.7106 
 911   0.0000       3.407519        92.7233 
 912   0.0000       3.410848        92.8139 
 913   0.0000       3.411817        92.8403 
 914   0.0000       3.414654        92.9174 
 915   0.0000       3.416925        92.9793 
 916   0.0000       3.421607        93.1067 
 917   0.0000       3.423652        93.1623 
 918   0.0000       3.426005        93.2263 
 919   0.0000       3.428116        93.2838 
 920   0.0000       3.430047        93.3363 
 921   0.0000       3.434818        93.4662 
 922   0.0000       3.437609        93.5421 
 923   0.0000       3.439537        93.5946 
 924   0.0000       3.444832        93.7386 
 925   0.0000       3.449654        93.8699 
 926   0.0000       3.451405        93.9175 
 927   0.0000       3.462838        94.2286 
 928   0.0000       3.465537        94.3021 
 929   0.0000       3.468490        94.3824 
 930   0.0000       3.470831        94.4461 
 931   0.0000       3.473584        94.5210 
 932   0.0000       3.478606        94.6577 
 933   0.0000       3.484178        94.8093 
 934   0.0000       3.492312        95.0307 
 935   0.0000       3.496751        95.1514 
 936   0.0000       3.497998        95.1854 
 937   0.0000       3.500018        95.2403 
 938   0.0000       3.503545        95.3363 
 939   0.0000       3.505147        95.3799 
 940   0.0000       3.507790        95.4518 
 941   0.0000       3.521279        95.8189 
 942   0.0000       3.528113        96.0048 
 943   0.0000       3.530746        96.0765 
 944   0.0000       3.533923        96.1629 
 945   0.0000       3.537292        96.2546 
 946   0.0000       3.544887        96.4613 
 947   0.0000       3.557243        96.7975 
 948   0.0000       3.559650        96.8630 
 949   0.0000       3.567801        97.0848 
 950   0.0000       3.576824        97.3303 
 951   0.0000       3.583338        97.5076 
 952   0.0000       3.586645        97.5976 
 953   0.0000       3.589040        97.6628 
 954   0.0000       3.592466        97.7560 
 955   0.0000       3.594484        97.8109 
 956   0.0000       3.596637        97.8695 
 957   0.0000       3.599513        97.9477 
 958   0.0000       3.601613        98.0049 
 959   0.0000       3.605464        98.1097 
 960   0.0000       3.608878        98.2026 
 961   0.0000       3.613802        98.3365 
 962   0.0000       3.618615        98.4675 
 963   0.0000       3.619142        98.4819 
 964   0.0000       3.620700        98.5243 
 965   0.0000       3.624223        98.6201 
 966   0.0000       3.626510        98.6824 
 967   0.0000       3.629791        98.7716 
 968   0.0000       3.632821        98.8541 
 969   0.0000       3.633462        98.8715 
 970   0.0000       3.638104        98.9979 
 971   0.0000       3.641859        99.1000 
 972   0.0000       3.646175        99.2175 
 973   0.0000       3.647058        99.2415 
 974   0.0000       3.649390        99.3050 
 975   0.0000       3.651575        99.3644 
 976   0.0000       3.655887        99.4817 
 977   0.0000       3.657871        99.5357 
 978   0.0000       3.662871        99.6718 
 979   0.0000       3.664783        99.7238 
 980   0.0000       3.666414        99.7682 
 981   0.0000       3.670534        99.8803 
 982   0.0000       3.673229        99.9536 
 983   0.0000       3.677020       100.0568 
 984   0.0000       3.680991       100.1649 
 985   0.0000       3.685746       100.2942 
 986   0.0000       3.694561       100.5341 
 987   0.0000       3.695787       100.5675 
 988   0.0000       3.699530       100.6693 
 989   0.0000       3.703176       100.7685 
 990   0.0000       3.705465       100.8308 
 991   0.0000       3.708103       100.9026 
 992   0.0000       3.712908       101.0334 
 993   0.0000       3.717675       101.1631 
 994   0.0000       3.724945       101.3609 
 995   0.0000       3.726714       101.4090 
 996   0.0000       3.737756       101.7095 
 997   0.0000       3.740170       101.7752 
 998   0.0000       3.743108       101.8551 
 999   0.0000       3.747143       101.9650 
 1000   0.0000       3.753401       102.1352 
 1001   0.0000       3.757136       102.2369 
 1002   0.0000       3.759183       102.2926 
 1003   0.0000       3.766913       102.5029 
 1004   0.0000       3.770734       102.6069 
 1005   0.0000       3.779354       102.8414 
 1006   0.0000       3.780518       102.8731 
 1007   0.0000       3.782111       102.9165 
 1008   0.0000       3.786548       103.0372 
 1009   0.0000       3.790770       103.1521 
 1010   0.0000       3.791448       103.1705 
 1011   0.0000       3.796958       103.3205 
 1012   0.0000       3.802264       103.4649 
 1013   0.0000       3.803264       103.4921 
 1014   0.0000       3.807160       103.5981 
 1015   0.0000       3.810858       103.6987 
 1016   0.0000       3.812406       103.7408 
 1017   0.0000       3.816919       103.8637 
 1018   0.0000       3.825995       104.1106 
 1019   0.0000       3.826753       104.1312 
 1020   0.0000       3.831553       104.2618 
 1021   0.0000       3.832680       104.2925 
 1022   0.0000       3.837101       104.4128 
 1023   0.0000       3.840336       104.5009 
 1024   0.0000       3.845621       104.6447 
 1025   0.0000       3.852654       104.8361 
 1026   0.0000       3.856890       104.9513 
 1027   0.0000       3.859722       105.0284 
 1028   0.0000       3.862424       105.1019 
 1029   0.0000       3.873163       105.3941 
 1030   0.0000       3.877059       105.5001 
 1031   0.0000       3.882553       105.6496 
 1032   0.0000       3.885084       105.7185 
 1033   0.0000       3.893016       105.9343 
 1034   0.0000       3.895945       106.0141 
 1035   0.0000       3.902767       106.1997 
 1036   0.0000       3.903408       106.2171 
 1037   0.0000       3.907792       106.3364 
 1038   0.0000       3.910607       106.4130 
 1039   0.0000       3.922179       106.7279 
 1040   0.0000       3.927148       106.8631 
 1041   0.0000       3.935814       107.0989 
 1042   0.0000       3.939233       107.1920 
 1043   0.0000       3.941654       107.2578 
 1044   0.0000       3.948395       107.4413 
 1045   0.0000       3.955306       107.6294 
 1046   0.0000       3.958385       107.7131 
 1047   0.0000       3.962991       107.8385 
 1048   0.0000       3.972843       108.1066 
 1049   0.0000       3.979581       108.2899 
 1050   0.0000       3.991335       108.6097 
 1051   0.0000       3.997263       108.7711 
 1052   0.0000       4.000216       108.8514 
 1053   0.0000       4.013141       109.2031 
 1054   0.0000       4.022180       109.4491 
 1055   0.0000       4.025390       109.5364 
 1056   0.0000       4.027874       109.6040 
 1057   0.0000       4.036477       109.8381 
 1058   0.0000       4.049669       110.1971 
 1059   0.0000       4.056477       110.3823 
 1060   0.0000       4.058554       110.4389 
 1061   0.0000       4.063926       110.5851 
 1062   0.0000       4.068404       110.7069 
 1063   0.0000       4.073832       110.8546 
 1064   0.0000       4.076177       110.9184 
 1065   0.0000       4.094001       111.4034 
 1066   0.0000       4.103908       111.6730 
 1067   0.0000       4.110430       111.8505 
 1068   0.0000       4.118806       112.0784 
 1069   0.0000       4.124561       112.2350 
 1070   0.0000       4.129411       112.3670 
 1071   0.0000       4.131319       112.4189 
 1072   0.0000       4.136638       112.5637 
 1073   0.0000       4.140184       112.6601 
 1074   0.0000       4.154001       113.0361 
 1075   0.0000       4.162460       113.2663 
 1076   0.0000       4.166384       113.3731 
 1077   0.0000       4.168579       113.4328 
 1078   0.0000       4.173127       113.5566 
 1079   0.0000       4.176501       113.6484 
 1080   0.0000       4.183417       113.8366 
 1081   0.0000       4.185066       113.8814 
 1082   0.0000       4.190626       114.0327 
 1083   0.0000       4.198381       114.2438 
 1084   0.0000       4.201224       114.3211 
 1085   0.0000       4.204496       114.4102 
 1086   0.0000       4.208798       114.5272 
 1087   0.0000       4.220477       114.8450 
 1088   0.0000       4.226360       115.0051 
 1089   0.0000       4.230259       115.1112 
 1090   0.0000       4.231820       115.1537 
 1091   0.0000       4.234245       115.2197 
 1092   0.0000       4.236165       115.2719 
 1093   0.0000       4.240259       115.3833 
 1094   0.0000       4.250648       115.6660 
 1095   0.0000       4.254681       115.7758 
 1096   0.0000       4.260263       115.9276 
 1097   0.0000       4.265049       116.0579 
 1098   0.0000       4.270669       116.2108 
 1099   0.0000       4.277116       116.3863 
 1100   0.0000       4.277346       116.3925 
 1101   0.0000       4.283690       116.5651 
 1102   0.0000       4.286675       116.6464 
 1103   0.0000       4.287266       116.6624 
 1104   0.0000       4.293840       116.8413 
 1105   0.0000       4.299083       116.9840 
 1106   0.0000       4.311686       117.3270 
 1107   0.0000       4.312178       117.3403 
 1108   0.0000       4.316290       117.4522 
 1109   0.0000       4.316754       117.4648 
 1110   0.0000       4.321483       117.5935 
 1111   0.0000       4.325415       117.7005 
 1112   0.0000       4.330572       117.8408 
 1113   0.0000       4.335294       117.9694 
 1114   0.0000       4.342952       118.1777 
 1115   0.0000       4.346547       118.2756 
 1116   0.0000       4.350565       118.3849 
 1117   0.0000       4.354928       118.5036 
 1118   0.0000       4.357496       118.5735 
 1119   0.0000       4.362853       118.7193 
 1120   0.0000       4.366998       118.8321 
 1121   0.0000       4.372849       118.9913 
 1122   0.0000       4.379562       119.1739 
 1123   0.0000       4.389538       119.4454 
 1124   0.0000       4.392085       119.5147 
 1125   0.0000       4.393125       119.5430 
 1126   0.0000       4.403263       119.8189 
 1127   0.0000       4.408632       119.9650 
 1128   0.0000       4.411380       120.0398 
 1129   0.0000       4.414021       120.1116 
 1130   0.0000       4.420067       120.2761 
 1131   0.0000       4.429227       120.5254 
 1132   0.0000       4.429714       120.5386 
 1133   0.0000       4.437618       120.7537 
 1134   0.0000       4.446273       120.9892 
 1135   0.0000       4.458648       121.3260 
 1136   0.0000       4.467521       121.5674 
 1137   0.0000       4.473328       121.7255 
 1138   0.0000       4.477454       121.8377 
 1139   0.0000       4.486507       122.0841 
 1140   0.0000       4.489479       122.1649 
 1141   0.0000       4.503257       122.5399 
 1142   0.0000       4.509899       122.7206 
 1143   0.0000       4.516098       122.8893 
 1144   0.0000       4.523173       123.0818 
 1145   0.0000       4.528831       123.2358 
 1146   0.0000       4.532155       123.3262 
 1147   0.0000       4.539107       123.5154 
 1148   0.0000       4.553805       123.9153 
 1149   0.0000       4.564578       124.2085 
 1150   0.0000       4.565801       124.2418 
 1151   0.0000       4.567482       124.2875 
 1152   0.0000       4.569668       124.3470 
 1153   0.0000       4.579174       124.6057 
 1154   0.0000       4.592947       124.9804 
 1155   0.0000       4.598293       125.1259 
 1156   0.0000       4.604884       125.3053 
 1157   0.0000       4.605964       125.3347 
 1158   0.0000       4.612471       125.5117 
 1159   0.0000       4.620074       125.7186 
 1160   0.0000       4.623172       125.8029 
 1161   0.0000       4.625273       125.8601 
 1162   0.0000       4.626914       125.9047 
 1163   0.0000       4.635147       126.1288 
 1164   0.0000       4.637252       126.1860 
 1165   0.0000       4.656956       126.7222 
 1166   0.0000       4.658722       126.7703 
 1167   0.0000       4.661260       126.8393 
 1168   0.0000       4.673547       127.1737 
 1169   0.0000       4.680199       127.3547 
 1170   0.0000       4.686326       127.5214 
 1171   0.0000       4.689586       127.6101 
 1172   0.0000       4.701219       127.9267 
 1173   0.0000       4.709097       128.1411 
 1174   0.0000       4.710391       128.1763 
 1175   0.0000       4.714014       128.2748 
 1176   0.0000       4.717198       128.3615 
 1177   0.0000       4.732886       128.7884 
 1178   0.0000       4.736859       128.8965 
 1179   0.0000       4.745690       129.1368 
 1180   0.0000       4.748674       129.2180 
 1181   0.0000       4.759314       129.5075 
 1182   0.0000       4.771771       129.8465 
 1183   0.0000       4.775975       129.9609 
 1184   0.0000       4.777803       130.0106 
 1185   0.0000       4.780856       130.0937 
 1186   0.0000       4.785982       130.2332 
 1187   0.0000       4.804016       130.7239 
 1188   0.0000       4.816510       131.0639 
 1189   0.0000       4.819955       131.1576 
 1190   0.0000       4.820043       131.1600 
 1191   0.0000       4.822872       131.2370 
 1192   0.0000       4.828811       131.3986 
 1193   0.0000       4.835257       131.5740 
 1194   0.0000       4.849259       131.9551 
 1195   0.0000       4.853676       132.0752 
 1196   0.0000       4.859345       132.2295 
 1197   0.0000       4.881635       132.8360 
 1198   0.0000       4.883303       132.8814 
 1199   0.0000       4.887121       132.9853 
 1200   0.0000       4.902605       133.4067 
 1201   0.0000       4.909307       133.5890 
 1202   0.0000       4.912390       133.6729 
 1203   0.0000       4.914745       133.7370 
 1204   0.0000       4.922098       133.9371 
 1205   0.0000       4.927733       134.0904 
 1206   0.0000       4.963549       135.0650 
 1207   0.0000       4.983152       135.5985 
 1208   0.0000       5.021773       136.6494 
 1209   0.0000       5.079912       138.2314 
 1210   0.0000       5.096497       138.6827 
 1211   0.0000       5.097005       138.6966 
 1212   0.0000       5.103348       138.8692 
 1213   0.0000       5.110342       139.0595 
 1214   0.0000       5.128081       139.5422 
 1215   0.0000       5.132193       139.6541 
 1216   0.0000       5.144175       139.9801 
 1217   0.0000       5.150397       140.1494 
 1218   0.0000       5.168011       140.6287 
 1219   0.0000       5.177329       140.8823 
 1220   0.0000       5.181657       141.0001 
 1221   0.0000       5.192574       141.2971 
 1222   0.0000       5.215981       141.9341 
 1223   0.0000       5.218692       142.0078 
 1224   0.0000       5.223464       142.1377 
 1225   0.0000       5.228717       142.2806 
 1226   0.0000       5.241594       142.6310 
 1227   0.0000       5.242638       142.6594 
 1228   0.0000       5.255140       142.9996 
 1229   0.0000       5.262595       143.2025 
 1230   0.0000       5.266497       143.3087 
 1231   0.0000       5.272875       143.4822 
 1232   0.0000       5.280002       143.6761 
 1233   0.0000       5.283700       143.7768 
 1234   0.0000       5.287354       143.8762 
 1235   0.0000       5.291865       143.9990 
 1236   0.0000       5.301079       144.2497 
 1237   0.0000       5.302683       144.2933 
 1238   0.0000       5.312477       144.5598 
 1239   0.0000       5.318364       144.7200 
 1240   0.0000       5.324243       144.8800 
 1241   0.0000       5.337591       145.2432 
 1242   0.0000       5.344404       145.4286 
 1243   0.0000       5.349582       145.5695 
 1244   0.0000       5.362737       145.9275 
 1245   0.0000       5.365315       145.9977 
 1246   0.0000       5.372021       146.1801 
 1247   0.0000       5.390831       146.6920 
 1248   0.0000       5.415878       147.3735 
 1249   0.0000       5.420420       147.4971 
 1250   0.0000       5.422305       147.5484 
 1251   0.0000       5.431469       147.7978 
 1252   0.0000       5.437173       147.9530 
 1253   0.0000       5.442907       148.1090 
 1254   0.0000       5.447045       148.2216 
 1255   0.0000       5.460879       148.5981 
 1256   0.0000       5.473000       148.9279 
 1257   0.0000       5.477946       149.0625 
 1258   0.0000       5.506113       149.8289 
 1259   0.0000       5.560082       151.2975 
 1260   0.0000      23.317578       634.5035 
 1261   0.0000      23.333142       634.9271 
 1262   0.0000      23.368517       635.8897 
 1263   0.0000      23.377449       636.1327 
 1264   0.0000      23.396365       636.6475 
 1265   0.0000      23.421459       637.3303 
 1266   0.0000      23.532577       640.3540 
 1267   0.0000      23.572625       641.4437 
 1268   0.0000      23.590302       641.9248 
 1269   0.0000      23.593989       642.0251 
 1270   0.0000      23.622769       642.8082 
 1271   0.0000      23.641821       643.3266 
 1272   0.0000      23.656673       643.7308 
 1273   0.0000      23.660828       643.8439 
 1274   0.0000      23.669440       644.0782 
 1275   0.0000      23.676284       644.2644 
 1276   0.0000      23.684996       644.5015 
 1277   0.0000      23.715676       645.3364 
 1278   0.0000      23.722032       645.5093 
 1279   0.0000      23.730522       645.7403 
 1280   0.0000      23.748039       646.2170 
 1281   0.0000      23.750307       646.2787 
 1282   0.0000      23.754028       646.3800 
 1283   0.0000      23.768767       646.7810 
 1284   0.0000      23.784186       647.2006 
 1285   0.0000      23.797260       647.5564 
 1286   0.0000      23.803860       647.7360 
 1287   0.0000      23.815585       648.0550 
 1288   0.0000      23.847935       648.9353 
 1289   0.0000      23.906625       650.5323 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.122545
   1 C :   -0.204209
   2 C :   -0.102291
   3 C :   -0.175206
   4 C :   -0.165686
   5 H :    0.086440
   6 H :    0.087725
   7 H :    0.086669
   8 H :    0.090497
   9 H :    0.071200
  10 H :    0.037950
  11 H :    0.081905
  12 H :    0.075164
  13 H :    0.091691
  14 H :    0.056612
  15 C :   -0.171755
  16 C :   -0.171190
  17 C :   -0.181242
  18 C :   -0.175402
  19 C :   -0.091594
  20 H :    0.084174
  21 H :    0.083660
  22 H :    0.075516
  23 H :    0.090796
  24 H :    0.090468
  25 H :    0.069713
  26 H :    0.084361
  27 H :    0.093349
  28 H :    0.095131
  29 H :    0.015629
  30 C :   -0.158943
  31 C :   -0.178601
  32 C :   -0.163237
  33 C :   -0.186172
  34 C :   -0.113001
  35 H :    0.077568
  36 H :    0.084057
  37 H :    0.084395
  38 H :    0.082174
  39 H :    0.077783
  40 H :    0.088298
  41 H :    0.063240
  42 H :    0.087758
  43 H :    0.089009
  44 H :    0.065316
  45 C :   -0.191784
  46 C :   -0.130764
  47 C :   -0.154331
  48 C :   -0.176604
  49 C :   -0.116441
  50 H :    0.085925
  51 H :    0.086248
  52 H :    0.082016
  53 H :    0.085300
  54 H :    0.067469
  55 H :    0.092814
  56 H :    0.074694
  57 H :    0.067561
  58 H :    0.061082
  59 H :    0.064681
  60 C :   -0.144346
  61 C :   -0.170439
  62 C :   -0.147655
  63 C :   -0.147819
  64 C :   -0.186879
  65 H :    0.078403
  66 H :    0.079392
  67 H :    0.069853
  68 H :    0.086817
  69 H :    0.075779
  70 H :    0.082495
  71 H :    0.098305
  72 H :    0.075394
  73 H :    0.070680
  74 H :    0.085448
  75 C :   -0.129917
  76 C :   -0.128574
  77 C :   -0.172229
  78 C :   -0.151265
  79 C :   -0.166994
  80 H :    0.072491
  81 H :    0.030529
  82 H :    0.084999
  83 H :    0.079642
  84 H :    0.086776
  85 H :    0.081003
  86 H :    0.080158
  87 H :    0.077410
  88 H :    0.084391
  89 H :    0.081117
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.226763
   1 C :   -0.219290
   2 C :   -0.242929
   3 C :   -0.229047
   4 C :   -0.227879
   5 H :    0.112076
   6 H :    0.113947
   7 H :    0.118105
   8 H :    0.110556
   9 H :    0.117483
  10 H :    0.117412
  11 H :    0.117453
  12 H :    0.118454
  13 H :    0.115865
  14 H :    0.110757
  15 C :   -0.270818
  16 C :   -0.254262
  17 C :   -0.253394
  18 C :   -0.234779
  19 C :   -0.254714
  20 H :    0.132547
  21 H :    0.131619
  22 H :    0.125075
  23 H :    0.126258
  24 H :    0.122041
  25 H :    0.117758
  26 H :    0.128039
  27 H :    0.121566
  28 H :    0.126649
  29 H :    0.137640
  30 C :   -0.221863
  31 C :   -0.237144
  32 C :   -0.232136
  33 C :   -0.269756
  34 C :   -0.228363
  35 H :    0.114673
  36 H :    0.117207
  37 H :    0.117547
  38 H :    0.111121
  39 H :    0.127557
  40 H :    0.110704
  41 H :    0.132436
  42 H :    0.122218
  43 H :    0.117075
  44 H :    0.121960
  45 C :   -0.243123
  46 C :   -0.227939
  47 C :   -0.240766
  48 C :   -0.254379
  49 C :   -0.244327
  50 H :    0.120522
  51 H :    0.121944
  52 H :    0.126780
  53 H :    0.120485
  54 H :    0.127695
  55 H :    0.113729
  56 H :    0.114665
  57 H :    0.122959
  58 H :    0.116032
  59 H :    0.121511
  60 C :   -0.231591
  61 C :   -0.262793
  62 C :   -0.242287
  63 C :   -0.245958
  64 C :   -0.252791
  65 H :    0.120188
  66 H :    0.113711
  67 H :    0.119467
  68 H :    0.116318
  69 H :    0.129535
  70 H :    0.129928
  71 H :    0.112079
  72 H :    0.135955
  73 H :    0.121642
  74 H :    0.120423
  75 C :   -0.274049
  76 C :   -0.268260
  77 C :   -0.231055
  78 C :   -0.218925
  79 C :   -0.232665
  80 H :    0.128841
  81 H :    0.130680
  82 H :    0.137383
  83 H :    0.131241
  84 H :    0.118283
  85 H :    0.123890
  86 H :    0.099523
  87 H :    0.113891
  88 H :    0.126142
  89 H :    0.124802

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.770233  s :     2.770233
      pz      :     1.013192  p :     3.045170
      px      :     0.999556
      py      :     1.032422
      dz2     :     0.064523  d :     0.372598
      dxz     :     0.093727
      dyz     :     0.067323
      dx2y2   :     0.085492
      dxy     :     0.061533
      f0      :     0.004101  f :     0.038763
      f+1     :     0.009323
      f-1     :     0.003645
      f+2     :     0.004912
      f-2     :     0.006396
      f+3     :     0.004628
      f-3     :     0.005758
  1 C s       :     2.777159  s :     2.777159
      pz      :     0.999130  p :     3.029282
      px      :     0.993933
      py      :     1.036219
      dz2     :     0.093086  d :     0.375894
      dxz     :     0.082037
      dyz     :     0.071547
      dx2y2   :     0.040943
      dxy     :     0.088282
      f0      :     0.006250  f :     0.036954
      f+1     :     0.007924
      f-1     :     0.005224
      f+2     :     0.006171
      f-2     :     0.003883
      f+3     :     0.003745
      f-3     :     0.003756
  2 C s       :     2.757015  s :     2.757015
      pz      :     1.000148  p :     3.042659
      px      :     1.015194
      py      :     1.027318
      dz2     :     0.078692  d :     0.401589
      dxz     :     0.104675
      dyz     :     0.065852
      dx2y2   :     0.077017
      dxy     :     0.075353
      f0      :     0.007829  f :     0.041666
      f+1     :     0.006437
      f-1     :     0.005081
      f+2     :     0.004280
      f-2     :     0.007469
      f+3     :     0.004234
      f-3     :     0.006336
  3 C s       :     2.791841  s :     2.791841
      pz      :     0.988706  p :     3.028980
      px      :     1.017000
      py      :     1.023274
      dz2     :     0.072907  d :     0.371761
      dxz     :     0.080983
      dyz     :     0.073778
      dx2y2   :     0.058829
      dxy     :     0.085264
      f0      :     0.006050  f :     0.036465
      f+1     :     0.005753
      f-1     :     0.004307
      f+2     :     0.006510
      f-2     :     0.003059
      f+3     :     0.006580
      f-3     :     0.004206
  4 C s       :     2.793786  s :     2.793786
      pz      :     0.990270  p :     3.031889
      px      :     1.015568
      py      :     1.026052
      dz2     :     0.094603  d :     0.366243
      dxz     :     0.082582
      dyz     :     0.054152
      dx2y2   :     0.055115
      dxy     :     0.079790
      f0      :     0.005243  f :     0.035961
      f+1     :     0.006734
      f-1     :     0.005390
      f+2     :     0.004540
      f-2     :     0.006581
      f+3     :     0.003458
      f-3     :     0.004015
  5 H s       :     0.820761  s :     0.820761
      pz      :     0.027916  p :     0.067163
      px      :     0.018233
      py      :     0.021014
  6 H s       :     0.819491  s :     0.819491
      pz      :     0.016380  p :     0.066562
      px      :     0.015313
      py      :     0.034870
  7 H s       :     0.822458  s :     0.822458
      pz      :     0.012326  p :     0.059437
      px      :     0.025432
      py      :     0.021679
  8 H s       :     0.823211  s :     0.823211
      pz      :     0.017460  p :     0.066234
      px      :     0.018644
      py      :     0.030130
  9 H s       :     0.817120  s :     0.817120
      pz      :     0.022217  p :     0.065397
      px      :     0.020901
      py      :     0.022279
 10 H s       :     0.816889  s :     0.816889
      pz      :     0.016273  p :     0.065699
      px      :     0.015338
      py      :     0.034088
 11 H s       :     0.825625  s :     0.825625
      pz      :     0.024710  p :     0.056922
      px      :     0.012070
      py      :     0.020142
 12 H s       :     0.824241  s :     0.824241
      pz      :     0.012687  p :     0.057305
      px      :     0.016820
      py      :     0.027799
 13 H s       :     0.825990  s :     0.825990
      pz      :     0.011913  p :     0.058145
      px      :     0.014310
      py      :     0.031922
 14 H s       :     0.826061  s :     0.826061
      pz      :     0.015670  p :     0.063182
      px      :     0.025763
      py      :     0.021749
 15 C s       :     2.765476  s :     2.765476
      pz      :     0.990609  p :     3.014564
      px      :     0.999284
      py      :     1.024671
      dz2     :     0.115933  d :     0.443884
      dxz     :     0.034418
      dyz     :     0.089418
      dx2y2   :     0.121183
      dxy     :     0.082931
      f0      :     0.004112  f :     0.046894
      f+1     :     0.005564
      f-1     :     0.008093
      f+2     :     0.006084
      f-2     :     0.008645
      f+3     :     0.008243
      f-3     :     0.006153
 16 C s       :     2.778452  s :     2.778452
      pz      :     1.008569  p :     3.013146
      px      :     1.009140
      py      :     0.995437
      dz2     :     0.093319  d :     0.420339
      dxz     :     0.083835
      dyz     :     0.092536
      dx2y2   :     0.053670
      dxy     :     0.096978
      f0      :     0.008105  f :     0.042325
      f+1     :     0.003435
      f-1     :     0.008926
      f+2     :     0.008132
      f-2     :     0.005221
      f+3     :     0.003985
      f-3     :     0.004521
 17 C s       :     2.780762  s :     2.780762
      pz      :     1.002152  p :     3.022343
      px      :     1.015908
      py      :     1.004283
      dz2     :     0.058720  d :     0.410420
      dxz     :     0.102191
      dyz     :     0.099727
      dx2y2   :     0.073555
      dxy     :     0.076228
      f0      :     0.007485  f :     0.039869
      f+1     :     0.003600
      f-1     :     0.006242
      f+2     :     0.007992
      f-2     :     0.004330
      f+3     :     0.004973
      f-3     :     0.005248
 18 C s       :     2.786999  s :     2.786999
      pz      :     1.004387  p :     3.020040
      px      :     1.004958
      py      :     1.010695
      dz2     :     0.086761  d :     0.388075
      dxz     :     0.051366
      dyz     :     0.099026
      dx2y2   :     0.099505
      dxy     :     0.051416
      f0      :     0.005722  f :     0.039665
      f+1     :     0.005414
      f-1     :     0.006796
      f+2     :     0.004690
      f-2     :     0.005879
      f+3     :     0.006999
      f-3     :     0.004165
 19 C s       :     2.763994  s :     2.763994
      pz      :     1.002494  p :     3.026229
      px      :     1.012516
      py      :     1.011218
      dz2     :     0.081196  d :     0.420975
      dxz     :     0.073321
      dyz     :     0.107370
      dx2y2   :     0.057220
      dxy     :     0.101869
      f0      :     0.006280  f :     0.043517
      f+1     :     0.004178
      f-1     :     0.009624
      f+2     :     0.005135
      f-2     :     0.005760
      f+3     :     0.004231
      f-3     :     0.008309
 20 H s       :     0.815361  s :     0.815361
      pz      :     0.010163  p :     0.052092
      px      :     0.032552
      py      :     0.009377
 21 H s       :     0.818919  s :     0.818919
      pz      :     0.027386  p :     0.049462
      px      :     0.011913
      py      :     0.010163
 22 H s       :     0.822208  s :     0.822208
      pz      :     0.015384  p :     0.052717
      px      :     0.024260
      py      :     0.013073
 23 H s       :     0.821922  s :     0.821922
      pz      :     0.011635  p :     0.051820
      px      :     0.017062
      py      :     0.023122
 24 H s       :     0.826994  s :     0.826994
      pz      :     0.014834  p :     0.050965
      px      :     0.020818
      py      :     0.015313
 25 H s       :     0.819552  s :     0.819552
      pz      :     0.021139  p :     0.062690
      px      :     0.027570
      py      :     0.013981
 26 H s       :     0.820979  s :     0.820979
      pz      :     0.009193  p :     0.050982
      px      :     0.031195
      py      :     0.010594
 27 H s       :     0.821309  s :     0.821309
      pz      :     0.025456  p :     0.057125
      px      :     0.013771
      py      :     0.017898
 28 H s       :     0.817953  s :     0.817953
      pz      :     0.020468  p :     0.055398
      px      :     0.016957
      py      :     0.017973
 29 H s       :     0.803312  s :     0.803312
      pz      :     0.012576  p :     0.059048
      px      :     0.026966
      py      :     0.019506
 30 C s       :     2.782234  s :     2.782234
      pz      :     1.012868  p :     3.023092
      px      :     1.028955
      py      :     0.981269
      dz2     :     0.072573  d :     0.378494
      dxz     :     0.086036
      dyz     :     0.092216
      dx2y2   :     0.075016
      dxy     :     0.052653
      f0      :     0.008823  f :     0.038043
      f+1     :     0.003690
      f-1     :     0.006299
      f+2     :     0.004832
      f-2     :     0.005567
      f+3     :     0.005400
      f-3     :     0.003432
 31 C s       :     2.775187  s :     2.775187
      pz      :     1.011087  p :     3.038660
      px      :     1.038472
      py      :     0.989102
      dz2     :     0.101232  d :     0.384399
      dxz     :     0.054612
      dyz     :     0.092493
      dx2y2   :     0.030974
      dxy     :     0.105088
      f0      :     0.006192  f :     0.038898
      f+1     :     0.007117
      f-1     :     0.008063
      f+2     :     0.006827
      f-2     :     0.004037
      f+3     :     0.002230
      f-3     :     0.004433
 32 C s       :     2.780710  s :     2.780710
      pz      :     1.000740  p :     3.013108
      px      :     1.013885
      py      :     0.998484
      dz2     :     0.081903  d :     0.399242
      dxz     :     0.069496
      dyz     :     0.092000
      dx2y2   :     0.097523
      dxy     :     0.058319
      f0      :     0.004364  f :     0.039076
      f+1     :     0.003623
      f-1     :     0.010187
      f+2     :     0.004837
      f-2     :     0.005084
      f+3     :     0.007666
      f-3     :     0.003314
 33 C s       :     2.760331  s :     2.760331
      pz      :     1.021471  p :     3.032061
      px      :     1.012945
      py      :     0.997645
      dz2     :     0.101992  d :     0.432256
      dxz     :     0.079587
      dyz     :     0.113449
      dx2y2   :     0.054408
      dxy     :     0.082820
      f0      :     0.006563  f :     0.045107
      f+1     :     0.006616
      f-1     :     0.011103
      f+2     :     0.006747
      f-2     :     0.006793
      f+3     :     0.003077
      f-3     :     0.004207
 34 C s       :     2.767904  s :     2.767904
      pz      :     1.021977  p :     3.031462
      px      :     1.025842
      py      :     0.983643
      dz2     :     0.082997  d :     0.388708
      dxz     :     0.077290
      dyz     :     0.096669
      dx2y2   :     0.071857
      dxy     :     0.059896
      f0      :     0.008679  f :     0.040289
      f+1     :     0.005332
      f-1     :     0.008506
      f+2     :     0.004044
      f-2     :     0.005266
      f+3     :     0.004541
      f-3     :     0.003919
 35 H s       :     0.822116  s :     0.822116
      pz      :     0.016590  p :     0.063211
      px      :     0.032189
      py      :     0.014432
 36 H s       :     0.824420  s :     0.824420
      pz      :     0.020028  p :     0.058374
      px      :     0.021953
      py      :     0.016392
 37 H s       :     0.822851  s :     0.822851
      pz      :     0.012520  p :     0.059602
      px      :     0.024038
      py      :     0.023044
 38 H s       :     0.824280  s :     0.824280
      pz      :     0.014777  p :     0.064599
      px      :     0.029735
      py      :     0.020087
 39 H s       :     0.822440  s :     0.822440
      pz      :     0.011686  p :     0.050003
      px      :     0.028576
      py      :     0.009741
 40 H s       :     0.824715  s :     0.824715
      pz      :     0.029616  p :     0.064581
      px      :     0.021203
      py      :     0.013762
 41 H s       :     0.814632  s :     0.814632
      pz      :     0.013217  p :     0.052933
      px      :     0.020028
      py      :     0.019688
 42 H s       :     0.816192  s :     0.816192
      pz      :     0.014937  p :     0.061590
      px      :     0.030560
      py      :     0.016093
 43 H s       :     0.817500  s :     0.817500
      pz      :     0.015891  p :     0.065424
      px      :     0.033922
      py      :     0.015612
 44 H s       :     0.817562  s :     0.817562
      pz      :     0.018636  p :     0.060478
      px      :     0.023402
      py      :     0.018440
 45 C s       :     2.773111  s :     2.773111
      pz      :     1.006993  p :     3.026610
      px      :     1.013497
      py      :     1.006120
      dz2     :     0.087683  d :     0.401972
      dxz     :     0.110311
      dyz     :     0.043235
      dx2y2   :     0.100817
      dxy     :     0.059927
      f0      :     0.005315  f :     0.041431
      f+1     :     0.006281
      f-1     :     0.006413
      f+2     :     0.004076
      f-2     :     0.007201
      f+3     :     0.005895
      f-3     :     0.006250
 46 C s       :     2.779331  s :     2.779331
      pz      :     1.005181  p :     3.022040
      px      :     1.014738
      py      :     1.002121
      dz2     :     0.083735  d :     0.386097
      dxz     :     0.058275
      dyz     :     0.069793
      dx2y2   :     0.069866
      dxy     :     0.104429
      f0      :     0.004453  f :     0.040471
      f+1     :     0.003532
      f-1     :     0.006278
      f+2     :     0.006636
      f-2     :     0.006944
      f+3     :     0.007831
      f-3     :     0.004798
 47 C s       :     2.765947  s :     2.765947
      pz      :     1.006116  p :     3.029269
      px      :     1.015382
      py      :     1.007771
      dz2     :     0.072719  d :     0.403277
      dxz     :     0.099283
      dyz     :     0.084203
      dx2y2   :     0.099884
      dxy     :     0.047188
      f0      :     0.007653  f :     0.042272
      f+1     :     0.006004
      f-1     :     0.004217
      f+2     :     0.006104
      f-2     :     0.007741
      f+3     :     0.004234
      f-3     :     0.006319
 48 C s       :     2.761173  s :     2.761173
      pz      :     1.004772  p :     3.023490
      px      :     1.014231
      py      :     1.004487
      dz2     :     0.109832  d :     0.423942
      dxz     :     0.084104
      dyz     :     0.057653
      dx2y2   :     0.078145
      dxy     :     0.094209
      f0      :     0.004209  f :     0.045774
      f+1     :     0.008637
      f-1     :     0.006176
      f+2     :     0.006263
      f-2     :     0.007500
      f+3     :     0.009130
      f-3     :     0.003860
 49 C s       :     2.760535  s :     2.760535
      pz      :     1.006514  p :     3.035773
      px      :     1.010661
      py      :     1.018598
      dz2     :     0.082172  d :     0.405397
      dxz     :     0.073345
      dyz     :     0.103626
      dx2y2   :     0.069601
      dxy     :     0.076653
      f0      :     0.006589  f :     0.042622
      f+1     :     0.007511
      f-1     :     0.005873
      f+2     :     0.006543
      f-2     :     0.004930
      f+3     :     0.003513
      f-3     :     0.007664
 50 H s       :     0.820704  s :     0.820704
      pz      :     0.025638  p :     0.058773
      px      :     0.018860
      py      :     0.014276
 51 H s       :     0.821782  s :     0.821782
      pz      :     0.011222  p :     0.056274
      px      :     0.012110
      py      :     0.032943
 52 H s       :     0.816813  s :     0.816813
      pz      :     0.013454  p :     0.056407
      px      :     0.021277
      py      :     0.021676
 53 H s       :     0.819396  s :     0.819396
      pz      :     0.031638  p :     0.060119
      px      :     0.012732
      py      :     0.015749
 54 H s       :     0.813221  s :     0.813221
      pz      :     0.020864  p :     0.059084
      px      :     0.025920
      py      :     0.012300
 55 H s       :     0.820654  s :     0.820654
      pz      :     0.015476  p :     0.065617
      px      :     0.015923
      py      :     0.034218
 56 H s       :     0.826705  s :     0.826705
      pz      :     0.030584  p :     0.058630
      px      :     0.013748
      py      :     0.014297
 57 H s       :     0.818268  s :     0.818268
      pz      :     0.012421  p :     0.058773
      px      :     0.018640
      py      :     0.027712
 58 H s       :     0.822014  s :     0.822014
      pz      :     0.025329  p :     0.061954
      px      :     0.014621
      py      :     0.022004
 59 H s       :     0.815669  s :     0.815669
      pz      :     0.014412  p :     0.062820
      px      :     0.029153
      py      :     0.019255
 60 C s       :     2.761614  s :     2.761614
      pz      :     1.014120  p :     3.023863
      px      :     0.999704
      py      :     1.010039
      dz2     :     0.072896  d :     0.402786
      dxz     :     0.079090
      dyz     :     0.064318
      dx2y2   :     0.091260
      dxy     :     0.095221
      f0      :     0.004266  f :     0.043329
      f+1     :     0.007892
      f-1     :     0.002287
      f+2     :     0.005753
      f-2     :     0.008349
      f+3     :     0.007698
      f-3     :     0.007084
 61 C s       :     2.749152  s :     2.749152
      pz      :     1.011957  p :     3.031351
      px      :     1.005800
      py      :     1.013594
      dz2     :     0.108239  d :     0.435534
      dxz     :     0.042629
      dyz     :     0.095592
      dx2y2   :     0.098220
      dxy     :     0.090854
      f0      :     0.005250  f :     0.046756
      f+1     :     0.005255
      f-1     :     0.008062
      f+2     :     0.004883
      f-2     :     0.007566
      f+3     :     0.005496
      f-3     :     0.010245
 62 C s       :     2.764020  s :     2.764020
      pz      :     1.020204  p :     3.016594
      px      :     0.995757
      py      :     1.000634
      dz2     :     0.068848  d :     0.416559
      dxz     :     0.113911
      dyz     :     0.062768
      dx2y2   :     0.107920
      dxy     :     0.063112
      f0      :     0.005982  f :     0.045115
      f+1     :     0.007520
      f-1     :     0.004676
      f+2     :     0.007949
      f-2     :     0.006148
      f+3     :     0.005416
      f-3     :     0.007424
 63 C s       :     2.755449  s :     2.755449
      pz      :     1.005631  p :     3.033679
      px      :     1.004055
      py      :     1.023993
      dz2     :     0.106236  d :     0.411665
      dxz     :     0.045312
      dyz     :     0.056631
      dx2y2   :     0.082316
      dxy     :     0.121169
      f0      :     0.004889  f :     0.045165
      f+1     :     0.003554
      f-1     :     0.006606
      f+2     :     0.008398
      f-2     :     0.006061
      f+3     :     0.008703
      f-3     :     0.006955
 64 C s       :     2.763080  s :     2.763080
      pz      :     1.005795  p :     3.021342
      px      :     0.998640
      py      :     1.016908
      dz2     :     0.055505  d :     0.422851
      dxz     :     0.098052
      dyz     :     0.102694
      dx2y2   :     0.093970
      dxy     :     0.072631
      f0      :     0.004175  f :     0.045518
      f+1     :     0.006695
      f-1     :     0.008652
      f+2     :     0.006485
      f-2     :     0.004671
      f+3     :     0.008486
      f-3     :     0.006354
 65 H s       :     0.819528  s :     0.819528
      pz      :     0.017686  p :     0.060284
      px      :     0.016585
      py      :     0.026012
 66 H s       :     0.819534  s :     0.819534
      pz      :     0.032376  p :     0.066755
      px      :     0.019213
      py      :     0.015165
 67 H s       :     0.821640  s :     0.821640
      pz      :     0.028994  p :     0.058893
      px      :     0.013593
      py      :     0.016306
 68 H s       :     0.819153  s :     0.819153
      pz      :     0.014829  p :     0.064528
      px      :     0.031531
      py      :     0.018168
 69 H s       :     0.816586  s :     0.816586
      pz      :     0.015895  p :     0.053878
      px      :     0.010262
      py      :     0.027721
 70 H s       :     0.810703  s :     0.810703
      pz      :     0.023529  p :     0.059369
      px      :     0.022518
      py      :     0.013322
 71 H s       :     0.821266  s :     0.821266
      pz      :     0.015578  p :     0.066655
      px      :     0.025594
      py      :     0.025483
 72 H s       :     0.809736  s :     0.809736
      pz      :     0.029719  p :     0.054309
      px      :     0.011748
      py      :     0.012841
 73 H s       :     0.822078  s :     0.822078
      pz      :     0.022119  p :     0.056280
      px      :     0.023079
      py      :     0.011082
 74 H s       :     0.820879  s :     0.820879
      pz      :     0.022074  p :     0.058698
      px      :     0.013390
      py      :     0.023233
 75 C s       :     2.753136  s :     2.753136
      pz      :     1.007104  p :     3.026969
      px      :     1.023559
      py      :     0.996305
      dz2     :     0.100190  d :     0.446173
      dxz     :     0.076891
      dyz     :     0.072059
      dx2y2   :     0.089516
      dxy     :     0.107518
      f0      :     0.005561  f :     0.047771
      f+1     :     0.007330
      f-1     :     0.004203
      f+2     :     0.004878
      f-2     :     0.009461
      f+3     :     0.008771
      f-3     :     0.007566
 76 C s       :     2.752298  s :     2.752298
      pz      :     1.003957  p :     3.024241
      px      :     1.009043
      py      :     1.011241
      dz2     :     0.078320  d :     0.443187
      dxz     :     0.062338
      dyz     :     0.102983
      dx2y2   :     0.109962
      dxy     :     0.089583
      f0      :     0.004865  f :     0.048534
      f+1     :     0.005940
      f-1     :     0.006733
      f+2     :     0.007763
      f-2     :     0.005134
      f+3     :     0.010073
      f-3     :     0.008025
 77 C s       :     2.769941  s :     2.769941
      pz      :     1.017186  p :     3.018049
      px      :     0.994160
      py      :     1.006702
      dz2     :     0.072435  d :     0.400879
      dxz     :     0.049918
      dyz     :     0.082317
      dx2y2   :     0.090685
      dxy     :     0.105524
      f0      :     0.004662  f :     0.042186
      f+1     :     0.002737
      f-1     :     0.004638
      f+2     :     0.007648
      f-2     :     0.006320
      f+3     :     0.009575
      f-3     :     0.006606
 78 C s       :     2.766894  s :     2.766894
      pz      :     1.028761  p :     3.032253
      px      :     1.006701
      py      :     0.996791
      dz2     :     0.041661  d :     0.380884
      dxz     :     0.073200
      dyz     :     0.102353
      dx2y2   :     0.072664
      dxy     :     0.091007
      f0      :     0.002911  f :     0.038894
      f+1     :     0.006780
      f-1     :     0.005356
      f+2     :     0.003870
      f-2     :     0.005501
      f+3     :     0.007483
      f-3     :     0.006993
 79 C s       :     2.783341  s :     2.783341
      pz      :     1.004074  p :     3.012526
      px      :     1.002059
      py      :     1.006393
      dz2     :     0.060617  d :     0.395670
      dxz     :     0.080614
      dyz     :     0.065949
      dx2y2   :     0.096422
      dxy     :     0.092068
      f0      :     0.004873  f :     0.041128
      f+1     :     0.002553
      f-1     :     0.004892
      f+2     :     0.005132
      f-2     :     0.006768
      f+3     :     0.006601
      f-3     :     0.010309
 80 H s       :     0.817419  s :     0.817419
      pz      :     0.029021  p :     0.053739
      px      :     0.011673
      py      :     0.013045
 81 H s       :     0.809614  s :     0.809614
      pz      :     0.016660  p :     0.059706
      px      :     0.017303
      py      :     0.025743
 82 H s       :     0.813156  s :     0.813156
      pz      :     0.023505  p :     0.049460
      px      :     0.010598
      py      :     0.015357
 83 H s       :     0.803465  s :     0.803465
      pz      :     0.016763  p :     0.065294
      px      :     0.032060
      py      :     0.016471
 84 H s       :     0.819634  s :     0.819634
      pz      :     0.032562  p :     0.062083
      px      :     0.014121
      py      :     0.015400
 85 H s       :     0.819974  s :     0.819974
      pz      :     0.016963  p :     0.056136
      px      :     0.024746
      py      :     0.014427
 86 H s       :     0.827100  s :     0.827100
      pz      :     0.026938  p :     0.073376
      px      :     0.022811
      py      :     0.023628
 87 H s       :     0.823370  s :     0.823370
      pz      :     0.026705  p :     0.062739
      px      :     0.014575
      py      :     0.021459
 88 H s       :     0.821769  s :     0.821769
      pz      :     0.017821  p :     0.052089
      px      :     0.023597
      py      :     0.010671
 89 H s       :     0.820434  s :     0.820434
      pz      :     0.030180  p :     0.054764
      px      :     0.011947
      py      :     0.012637


                      *****************************
                      * 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      6.1225     6.0000    -0.1225     3.9023     3.9023    -0.0000
  1 C      6.2042     6.0000    -0.2042     3.9338     3.9338    -0.0000
  2 C      6.1023     6.0000    -0.1023     3.8930     3.8930     0.0000
  3 C      6.1752     6.0000    -0.1752     3.9171     3.9171     0.0000
  4 C      6.1657     6.0000    -0.1657     3.8368     3.8368     0.0000
  5 H      0.9136     1.0000     0.0864     0.9763     0.9763    -0.0000
  6 H      0.9123     1.0000     0.0877     0.9776     0.9776     0.0000
  7 H      0.9133     1.0000     0.0867     0.9741     0.9741    -0.0000
  8 H      0.9095     1.0000     0.0905     0.9752     0.9752    -0.0000
  9 H      0.9288     1.0000     0.0712     0.9761     0.9761     0.0000
 10 H      0.9621     1.0000     0.0379     0.9970     0.9970     0.0000
 11 H      0.9181     1.0000     0.0819     0.9726     0.9726     0.0000
 12 H      0.9248     1.0000     0.0752     0.9715     0.9715     0.0000
 13 H      0.9083     1.0000     0.0917     0.9716     0.9716     0.0000
 14 H      0.9434     1.0000     0.0566     0.9829     0.9829    -0.0000
 15 C      6.1718     6.0000    -0.1718     3.9237     3.9237     0.0000
 16 C      6.1712     6.0000    -0.1712     3.8976     3.8976     0.0000
 17 C      6.1812     6.0000    -0.1812     3.8828     3.8828    -0.0000
 18 C      6.1754     6.0000    -0.1754     3.9316     3.9316    -0.0000
 19 C      6.0916     6.0000    -0.0916     3.8503     3.8503    -0.0000
 20 H      0.9158     1.0000     0.0842     0.9662     0.9662     0.0000
 21 H      0.9163     1.0000     0.0837     0.9721     0.9721    -0.0000
 22 H      0.9245     1.0000     0.0755     0.9723     0.9723     0.0000
 23 H      0.9092     1.0000     0.0908     0.9756     0.9756     0.0000
 24 H      0.9095     1.0000     0.0905     0.9715     0.9715    -0.0000
 25 H      0.9303     1.0000     0.0697     0.9744     0.9744     0.0000
 26 H      0.9156     1.0000     0.0844     0.9760     0.9760    -0.0000
 27 H      0.9067     1.0000     0.0933     0.9716     0.9716     0.0000
 28 H      0.9049     1.0000     0.0951     0.9715     0.9715     0.0000
 29 H      0.9844     1.0000     0.0156     1.0095     1.0095    -0.0000
 30 C      6.1589     6.0000    -0.1589     3.9081     3.9081    -0.0000
 31 C      6.1786     6.0000    -0.1786     3.9001     3.9001     0.0000
 32 C      6.1632     6.0000    -0.1632     3.8998     3.8998     0.0000
 33 C      6.1862     6.0000    -0.1862     3.9059     3.9059     0.0000
 34 C      6.1130     6.0000    -0.1130     3.9042     3.9042    -0.0000
 35 H      0.9224     1.0000     0.0776     0.9761     0.9761     0.0000
 36 H      0.9159     1.0000     0.0841     0.9769     0.9769    -0.0000
 37 H      0.9156     1.0000     0.0844     0.9766     0.9766     0.0000
 38 H      0.9178     1.0000     0.0822     0.9768     0.9768     0.0000
 39 H      0.9222     1.0000     0.0778     0.9717     0.9717     0.0000
 40 H      0.9117     1.0000     0.0883     0.9787     0.9787     0.0000
 41 H      0.9368     1.0000     0.0632     0.9767     0.9767     0.0000
 42 H      0.9122     1.0000     0.0878     0.9709     0.9709     0.0000
 43 H      0.9110     1.0000     0.0890     0.9813     0.9813    -0.0000
 44 H      0.9347     1.0000     0.0653     0.9904     0.9904    -0.0000
 45 C      6.1918     6.0000    -0.1918     3.9389     3.9389     0.0000
 46 C      6.1308     6.0000    -0.1308     3.9147     3.9147    -0.0000
 47 C      6.1543     6.0000    -0.1543     3.9040     3.9040     0.0000
 48 C      6.1766     6.0000    -0.1766     3.8553     3.8553     0.0000
 49 C      6.1164     6.0000    -0.1164     3.8553     3.8553     0.0000
 50 H      0.9141     1.0000     0.0859     0.9714     0.9714    -0.0000
 51 H      0.9138     1.0000     0.0862     0.9754     0.9754    -0.0000
 52 H      0.9180     1.0000     0.0820     0.9744     0.9744     0.0000
 53 H      0.9147     1.0000     0.0853     0.9830     0.9830     0.0000
 54 H      0.9325     1.0000     0.0675     0.9801     0.9801     0.0000
 55 H      0.9072     1.0000     0.0928     0.9741     0.9741     0.0000
 56 H      0.9253     1.0000     0.0747     0.9741     0.9741     0.0000
 57 H      0.9324     1.0000     0.0676     0.9781     0.9781     0.0000
 58 H      0.9389     1.0000     0.0611     0.9856     0.9856     0.0000
 59 H      0.9353     1.0000     0.0647     0.9886     0.9886     0.0000
 60 C      6.1443     6.0000    -0.1443     3.8752     3.8752     0.0000
 61 C      6.1704     6.0000    -0.1704     3.8798     3.8798     0.0000
 62 C      6.1477     6.0000    -0.1477     3.9165     3.9165    -0.0000
 63 C      6.1478     6.0000    -0.1478     3.9001     3.9001    -0.0000
 64 C      6.1869     6.0000    -0.1869     3.8732     3.8732     0.0000
 65 H      0.9216     1.0000     0.0784     0.9767     0.9767     0.0000
 66 H      0.9206     1.0000     0.0794     0.9802     0.9802     0.0000
 67 H      0.9301     1.0000     0.0699     0.9752     0.9752     0.0000
 68 H      0.9132     1.0000     0.0868     0.9743     0.9743     0.0000
 69 H      0.9242     1.0000     0.0758     0.9798     0.9798    -0.0000
 70 H      0.9175     1.0000     0.0825     0.9746     0.9746    -0.0000
 71 H      0.9017     1.0000     0.0983     0.9749     0.9749    -0.0000
 72 H      0.9246     1.0000     0.0754     0.9732     0.9732     0.0000
 73 H      0.9293     1.0000     0.0707     0.9784     0.9784     0.0000
 74 H      0.9146     1.0000     0.0854     0.9706     0.9706     0.0000
 75 C      6.1299     6.0000    -0.1299     3.8527     3.8527     0.0000
 76 C      6.1286     6.0000    -0.1286     3.8768     3.8768    -0.0000
 77 C      6.1722     6.0000    -0.1722     3.9170     3.9170    -0.0000
 78 C      6.1513     6.0000    -0.1513     3.9142     3.9142    -0.0000
 79 C      6.1670     6.0000    -0.1670     3.9124     3.9124    -0.0000
 80 H      0.9275     1.0000     0.0725     0.9702     0.9702     0.0000
 81 H      0.9695     1.0000     0.0305     0.9966     0.9966     0.0000
 82 H      0.9150     1.0000     0.0850     0.9686     0.9686    -0.0000
 83 H      0.9204     1.0000     0.0796     0.9819     0.9819     0.0000
 84 H      0.9132     1.0000     0.0868     0.9803     0.9803    -0.0000
 85 H      0.9190     1.0000     0.0810     0.9751     0.9751     0.0000
 86 H      0.9198     1.0000     0.0802     0.9848     0.9848    -0.0000
 87 H      0.9226     1.0000     0.0774     0.9770     0.9770    -0.0000
 88 H      0.9156     1.0000     0.0844     0.9716     0.9716    -0.0000
 89 H      0.9189     1.0000     0.0811     0.9819     0.9819    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9859 B(  0-C ,  4-C ) :   0.9622 B(  0-C ,  5-H ) :   0.9975 
B(  0-C ,  6-H ) :   0.9954 B(  1-C ,  2-C ) :   0.9614 B(  1-C ,  7-H ) :   0.9984 
B(  1-C ,  8-H ) :   0.9989 B(  2-C ,  3-C ) :   0.9798 B(  2-C ,  9-H ) :   0.9994 
B(  2-C , 10-H ) :   0.9964 B(  3-C ,  4-C ) :   0.9488 B(  3-C , 11-H ) :   0.9871 
B(  3-C , 12-H ) :   1.0004 B(  4-C , 13-H ) :   0.9920 B(  4-C , 14-H ) :   0.9967 
B( 15-C , 16-C ) :   0.9823 B( 15-C , 19-C ) :   0.9685 B( 15-C , 20-H ) :   0.9947 
B( 15-C , 21-H ) :   0.9865 B( 16-C , 17-C ) :   0.9671 B( 16-C , 22-H ) :   0.9897 
B( 16-C , 23-H ) :   0.9885 B( 17-C , 18-C ) :   0.9817 B( 17-C , 24-H ) :   0.9813 
B( 17-C , 25-H ) :   0.9967 B( 18-C , 19-C ) :   0.9646 B( 18-C , 26-H ) :   0.9861 
B( 18-C , 27-H ) :   0.9911 B( 19-C , 28-H ) :   0.9870 B( 19-C , 29-H ) :   1.0021 
B( 30-C , 31-C ) :   0.9726 B( 30-C , 34-C ) :   0.9796 B( 30-C , 35-H ) :   0.9964 
B( 30-C , 36-H ) :   0.9920 B( 31-C , 32-C ) :   0.9722 B( 31-C , 37-H ) :   0.9944 
B( 31-C , 38-H ) :   0.9952 B( 32-C , 33-C ) :   0.9764 B( 32-C , 39-H ) :   0.9935 
B( 32-C , 40-H ) :   0.9943 B( 33-C , 34-C ) :   0.9747 B( 33-C , 41-H ) :   0.9861 
B( 33-C , 42-H ) :   0.9931 B( 34-C , 43-H ) :   0.9865 B( 34-C , 44-H ) :   0.9944 
B( 45-C , 46-C ) :   0.9879 B( 45-C , 49-C ) :   0.9580 B( 45-C , 50-H ) :   0.9929 
B( 45-C , 51-H ) :   0.9965 B( 46-C , 47-C ) :   0.9877 B( 46-C , 52-H ) :   0.9864 
B( 46-C , 53-H ) :   0.9884 B( 47-C , 48-C ) :   0.9560 B( 47-C , 54-H ) :   0.9999 
B( 47-C , 55-H ) :   0.9911 B( 48-C , 49-C ) :   0.9537 B( 48-C , 56-H ) :   0.9876 
B( 48-C , 57-H ) :   1.0000 B( 49-C , 58-H ) :   0.9914 B( 49-C , 59-H ) :   1.0021 
B( 60-C , 61-C ) :   0.9707 B( 60-C , 64-C ) :   0.9550 B( 60-C , 65-H ) :   0.9914 
B( 60-C , 66-H ) :   0.9969 B( 61-C , 62-C ) :   0.9578 B( 61-C , 67-H ) :   0.9936 
B( 61-C , 68-H ) :   0.9944 B( 62-C , 63-C ) :   0.9907 B( 62-C , 69-H ) :   0.9921 
B( 62-C , 70-H ) :   0.9936 B( 63-C , 64-C ) :   0.9631 B( 63-C , 71-H ) :   0.9798 
B( 63-C , 72-H ) :   0.9888 B( 64-C , 73-H ) :   0.9985 B( 64-C , 74-H ) :   0.9914 
B( 75-C , 76-C ) :   0.9578 B( 75-C , 79-C ) :   0.9657 B( 75-C , 80-H ) :   0.9852 
B( 75-C , 81-H ) :   0.9946 B( 76-C , 77-C ) :   0.9733 B( 76-C , 82-H ) :   0.9909 
B( 76-C , 83-H ) :   0.9934 B( 77-C , 78-C ) :   0.9836 B( 77-C , 84-H ) :   0.9957 
B( 77-C , 85-H ) :   0.9941 B( 78-C , 79-C ) :   0.9853 B( 78-C , 86-H ) :   1.0005 
B( 78-C , 87-H ) :   0.9951 B( 79-C , 88-H ) :   0.9878 B( 79-C , 89-H ) :   0.9923 


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

Total SCF time: 0 days 0 hours 4 min 18 sec 

Total time                  ....     258.359 sec
Sum of individual times     ....     254.237 sec  ( 98.4%)

Fock matrix formation       ....     240.207 sec  ( 93.0%)
  Split-RI-J                ....      22.504 sec  (  9.4% of F)
  Chain of spheres X        ....     216.751 sec  ( 90.2% of F)
Diagonalization             ....       2.164 sec  (  0.8%)
Density matrix formation    ....       0.300 sec  (  0.1%)
Population analysis         ....       0.544 sec  (  0.2%)
Initial guess               ....       2.143 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.724 sec  (  0.7%)
SOSCF solution              ....       1.947 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 310.5 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 (    0.127 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.913 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 (    1.797 sec)
  Aux angular momentum 1               ... done (    2.788 sec)
  Aux angular momentum 2               ... done (    2.971 sec)
  Aux angular momentum 3               ... done (    1.907 sec)
  Aux angular momentum 4               ... done (    0.791 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.530 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4222 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     1.102 sec

IA-Transformation
Memory available                       ... 4222 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     6.661 sec

  Phase 2 completed in     8.399 sec
RI-Integral transformation completed in    18.938 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 =  1295.454 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.074751020 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                  ...    23969
Total number of batches                      ...      413
Average number of points per batch           ...       58
Average number of grid points per atom       ...      266

Memory available               ... 4096.1 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6362e-01 (   9.9 sec)
     CP-SCF ITERATION   1:   3.4688e-02 (  10.0 sec)
     CP-SCF ITERATION   2:   7.7694e-03 (  10.2 sec)
     CP-SCF ITERATION   3:   1.7074e-03 (  10.2 sec)
     CP-SCF ITERATION   4:   5.5503e-04 (  10.2 sec)
     CP-SCF ITERATION   5:   1.0088e-04 (  10.2 sec)
     CP-SCF ITERATION   6:   3.6862e-05 (  10.5 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                  ...   400194
Total number of batches                      ...     6300
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4447
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 :   -0.129871
   1 C :   -0.212500
   2 C :   -0.108836
   3 C :   -0.183622
   4 C :   -0.174460
   5 H :    0.090305
   6 H :    0.091767
   7 H :    0.090508
   8 H :    0.094227
   9 H :    0.075485
  10 H :    0.041919
  11 H :    0.086109
  12 H :    0.078938
  13 H :    0.095885
  14 H :    0.060256
  15 C :   -0.180943
  16 C :   -0.178845
  17 C :   -0.188848
  18 C :   -0.183551
  19 C :   -0.098745
  20 H :    0.088363
  21 H :    0.087886
  22 H :    0.079445
  23 H :    0.094585
  24 H :    0.094464
  25 H :    0.073607
  26 H :    0.088189
  27 H :    0.097299
  28 H :    0.099414
  29 H :    0.019280
  30 C :   -0.167028
  31 C :   -0.185944
  32 C :   -0.171111
  33 C :   -0.194192
  34 C :   -0.120674
  35 H :    0.081436
  36 H :    0.087847
  37 H :    0.088102
  38 H :    0.085904
  39 H :    0.081607
  40 H :    0.092100
  41 H :    0.067756
  42 H :    0.091652
  43 H :    0.092975
  44 H :    0.069401
  45 C :   -0.201286
  46 C :   -0.138359
  47 C :   -0.161821
  48 C :   -0.184337
  49 C :   -0.123486
  50 H :    0.090035
  51 H :    0.090486
  52 H :    0.085867
  53 H :    0.089215
  54 H :    0.071330
  55 H :    0.096634
  56 H :    0.078210
  57 H :    0.071617
  58 H :    0.064182
  59 H :    0.069253
  60 C :   -0.152291
  61 C :   -0.178728
  62 C :   -0.155995
  63 C :   -0.155780
  64 C :   -0.195396
  65 H :    0.082415
  66 H :    0.083455
  67 H :    0.073848
  68 H :    0.090890
  69 H :    0.079688
  70 H :    0.086555
  71 H :    0.102200
  72 H :    0.079741
  73 H :    0.074491
  74 H :    0.089713
  75 C :   -0.137373
  76 C :   -0.137459
  77 C :   -0.180018
  78 C :   -0.158669
  79 C :   -0.175056
  80 H :    0.076826
  81 H :    0.034996
  82 H :    0.089262
  83 H :    0.083819
  84 H :    0.090605
  85 H :    0.084822
  86 H :    0.083888
  87 H :    0.081211
  88 H :    0.088325
  89 H :    0.084932
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.229817
   1 C :   -0.223092
   2 C :   -0.245387
   3 C :   -0.232973
   4 C :   -0.231945
   5 H :    0.113806
   6 H :    0.115701
   7 H :    0.119837
   8 H :    0.112295
   9 H :    0.119170
  10 H :    0.119134
  11 H :    0.119281
  12 H :    0.120178
  13 H :    0.117729
  14 H :    0.112490
  15 C :   -0.273905
  16 C :   -0.257850
  17 C :   -0.256913
  18 C :   -0.238606
  19 C :   -0.257779
  20 H :    0.134147
  21 H :    0.133286
  22 H :    0.126756
  23 H :    0.128048
  24 H :    0.123928
  25 H :    0.119345
  26 H :    0.129803
  27 H :    0.123378
  28 H :    0.128446
  29 H :    0.139079
  30 C :   -0.225671
  31 C :   -0.240561
  32 C :   -0.235938
  33 C :   -0.272638
  34 C :   -0.231725
  35 H :    0.116401
  36 H :    0.119015
  37 H :    0.119281
  38 H :    0.112869
  39 H :    0.129245
  40 H :    0.112505
  41 H :    0.134136
  42 H :    0.123889
  43 H :    0.118833
  44 H :    0.123612
  45 C :   -0.246617
  46 C :   -0.231515
  47 C :   -0.243981
  48 C :   -0.257664
  49 C :   -0.247483
  50 H :    0.122226
  51 H :    0.123682
  52 H :    0.128457
  53 H :    0.122305
  54 H :    0.129227
  55 H :    0.115478
  56 H :    0.116270
  57 H :    0.124528
  58 H :    0.117597
  59 H :    0.123156
  60 C :   -0.235122
  61 C :   -0.265652
  62 C :   -0.245839
  63 C :   -0.249032
  64 C :   -0.256244
  65 H :    0.121829
  66 H :    0.115304
  67 H :    0.121021
  68 H :    0.117952
  69 H :    0.131146
  70 H :    0.131512
  71 H :    0.113784
  72 H :    0.137474
  73 H :    0.123158
  74 H :    0.122101
  75 C :   -0.276648
  76 C :   -0.271027
  77 C :   -0.234631
  78 C :   -0.222362
  79 C :   -0.236615
  80 H :    0.130441
  81 H :    0.132270
  82 H :    0.139011
  83 H :    0.132789
  84 H :    0.120007
  85 H :    0.125565
  86 H :    0.101274
  87 H :    0.115571
  88 H :    0.127909
  89 H :    0.126560

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.768529  s :     2.768529
      pz      :     1.004144  p :     3.018205
      px      :     0.989479
      py      :     1.024582
      dz2     :     0.069489  d :     0.398614
      dxz     :     0.099341
      dyz     :     0.072605
      dx2y2   :     0.090577
      dxy     :     0.066602
      f0      :     0.004843  f :     0.044469
      f+1     :     0.010099
      f-1     :     0.004389
      f+2     :     0.005948
      f-2     :     0.007262
      f+3     :     0.005371
      f-3     :     0.006557
  1 C s       :     2.775435  s :     2.775435
      pz      :     0.989304  p :     3.003184
      px      :     0.985456
      py      :     1.028424
      dz2     :     0.097964  d :     0.401823
      dxz     :     0.087165
      dyz     :     0.076492
      dx2y2   :     0.046624
      dxy     :     0.093579
      f0      :     0.007166  f :     0.042650
      f+1     :     0.008821
      f-1     :     0.005968
      f+2     :     0.006852
      f-2     :     0.004778
      f+3     :     0.004496
      f-3     :     0.004569
  2 C s       :     2.755254  s :     2.755254
      pz      :     0.990692  p :     3.015075
      px      :     1.005119
      py      :     1.019265
      dz2     :     0.084377  d :     0.427508
      dxz     :     0.109000
      dyz     :     0.071113
      dx2y2   :     0.082592
      dxy     :     0.080427
      f0      :     0.008708  f :     0.047549
      f+1     :     0.007425
      f-1     :     0.005851
      f+2     :     0.005042
      f-2     :     0.008177
      f+3     :     0.005158
      f-3     :     0.007188
  3 C s       :     2.790186  s :     2.790186
      pz      :     0.979713  p :     3.002306
      px      :     1.007251
      py      :     1.015343
      dz2     :     0.078692  d :     0.398318
      dxz     :     0.085612
      dyz     :     0.079274
      dx2y2   :     0.064631
      dxy     :     0.090108
      f0      :     0.006811  f :     0.042162
      f+1     :     0.006617
      f-1     :     0.005250
      f+2     :     0.007203
      f-2     :     0.003821
      f+3     :     0.007463
      f-3     :     0.004997
  4 C s       :     2.792133  s :     2.792133
      pz      :     0.980673  p :     3.005376
      px      :     1.006292
      py      :     1.018411
      dz2     :     0.099231  d :     0.392827
      dxz     :     0.088104
      dyz     :     0.059620
      dx2y2   :     0.060959
      dxy     :     0.084913
      f0      :     0.006059  f :     0.041609
      f+1     :     0.007584
      f-1     :     0.006192
      f+2     :     0.005390
      f-2     :     0.007313
      f+3     :     0.004275
      f-3     :     0.004795
  5 H s       :     0.813436  s :     0.813436
      pz      :     0.030253  p :     0.072758
      px      :     0.019743
      py      :     0.022762
  6 H s       :     0.812164  s :     0.812164
      pz      :     0.017844  p :     0.072135
      px      :     0.016710
      py      :     0.037581
  7 H s       :     0.815077  s :     0.815077
      pz      :     0.013702  p :     0.065086
      px      :     0.027830
      py      :     0.023553
  8 H s       :     0.815830  s :     0.815830
      pz      :     0.019082  p :     0.071874
      px      :     0.020297
      py      :     0.032496
  9 H s       :     0.809642  s :     0.809642
      pz      :     0.024255  p :     0.071188
      px      :     0.022847
      py      :     0.024086
 10 H s       :     0.809336  s :     0.809336
      pz      :     0.017826  p :     0.071530
      px      :     0.016876
      py      :     0.036828
 11 H s       :     0.818046  s :     0.818046
      pz      :     0.027066  p :     0.062673
      px      :     0.013553
      py      :     0.022054
 12 H s       :     0.816671  s :     0.816671
      pz      :     0.014224  p :     0.063151
      px      :     0.018685
      py      :     0.030242
 13 H s       :     0.818429  s :     0.818429
      pz      :     0.013315  p :     0.063841
      px      :     0.015887
      py      :     0.034639
 14 H s       :     0.818382  s :     0.818382
      pz      :     0.017297  p :     0.069128
      px      :     0.028138
      py      :     0.023693
 15 C s       :     2.763727  s :     2.763727
      pz      :     0.982804  p :     2.988457
      px      :     0.991495
      py      :     1.014158
      dz2     :     0.120199  d :     0.468784
      dxz     :     0.040513
      dyz     :     0.094646
      dx2y2   :     0.125467
      dxy     :     0.087959
      f0      :     0.005036  f :     0.052937
      f+1     :     0.006324
      f-1     :     0.008932
      f+2     :     0.006949
      f-2     :     0.009452
      f+3     :     0.009252
      f-3     :     0.006992
 16 C s       :     2.776720  s :     2.776720
      pz      :     0.998997  p :     2.987468
      px      :     1.001563
      py      :     0.986909
      dz2     :     0.097751  d :     0.445428
      dxz     :     0.088709
      dyz     :     0.097980
      dx2y2   :     0.059108
      dxy     :     0.101880
      f0      :     0.008885  f :     0.048234
      f+1     :     0.004235
      f-1     :     0.009840
      f+2     :     0.008897
      f-2     :     0.006292
      f+3     :     0.004829
      f-3     :     0.005255
 17 C s       :     2.778991  s :     2.778991
      pz      :     0.993293  p :     2.996360
      px      :     1.008448
      py      :     0.994619
      dz2     :     0.064295  d :     0.435819
      dxz     :     0.107121
      dyz     :     0.104311
      dx2y2   :     0.079080
      dxy     :     0.081012
      f0      :     0.008239  f :     0.045743
      f+1     :     0.004397
      f-1     :     0.007187
      f+2     :     0.008847
      f-2     :     0.005207
      f+3     :     0.005756
      f-3     :     0.006108
 18 C s       :     2.785343  s :     2.785343
      pz      :     0.995388  p :     2.994029
      px      :     0.997459
      py      :     1.001182
      dz2     :     0.091902  d :     0.413797
      dxz     :     0.057224
      dyz     :     0.103315
      dx2y2   :     0.104709
      dxy     :     0.056646
      f0      :     0.006496  f :     0.045437
      f+1     :     0.006408
      f-1     :     0.007654
      f+2     :     0.005530
      f-2     :     0.006542
      f+3     :     0.007817
      f-3     :     0.004990
 19 C s       :     2.762238  s :     2.762238
      pz      :     0.993434  p :     2.999386
      px      :     1.003986
      py      :     1.001966
      dz2     :     0.086268  d :     0.446627
      dxz     :     0.078840
      dyz     :     0.111848
      dx2y2   :     0.062830
      dxy     :     0.106841
      f0      :     0.007114  f :     0.049528
      f+1     :     0.005169
      f-1     :     0.010366
      f+2     :     0.005981
      f-2     :     0.006719
      f+3     :     0.005086
      f-3     :     0.009093
 20 H s       :     0.808036  s :     0.808036
      pz      :     0.011594  p :     0.057817
      px      :     0.035403
      py      :     0.010820
 21 H s       :     0.811580  s :     0.811580
      pz      :     0.030162  p :     0.055134
      px      :     0.013373
      py      :     0.011599
 22 H s       :     0.814797  s :     0.814797
      pz      :     0.017127  p :     0.058447
      px      :     0.026589
      py      :     0.014731
 23 H s       :     0.814592  s :     0.814592
      pz      :     0.013068  p :     0.057360
      px      :     0.018834
      py      :     0.025458
 24 H s       :     0.819573  s :     0.819573
      pz      :     0.016566  p :     0.056499
      px      :     0.022849
      py      :     0.017084
 25 H s       :     0.812043  s :     0.812043
      pz      :     0.023216  p :     0.068612
      px      :     0.029984
      py      :     0.015412
 26 H s       :     0.813684  s :     0.813684
      pz      :     0.010549  p :     0.056513
      px      :     0.034008
      py      :     0.011956
 27 H s       :     0.813968  s :     0.813968
      pz      :     0.027719  p :     0.062654
      px      :     0.015241
      py      :     0.019694
 28 H s       :     0.810585  s :     0.810585
      pz      :     0.022488  p :     0.060969
      px      :     0.018619
      py      :     0.019861
 29 H s       :     0.795931  s :     0.795931
      pz      :     0.014092  p :     0.064990
      px      :     0.029387
      py      :     0.021511
 30 C s       :     2.780487  s :     2.780487
      pz      :     1.003741  p :     2.997309
      px      :     1.021638
      py      :     0.971930
      dz2     :     0.078044  d :     0.404144
      dxz     :     0.090834
      dyz     :     0.096883
      dx2y2   :     0.080521
      dxy     :     0.057862
      f0      :     0.009641  f :     0.043731
      f+1     :     0.004442
      f-1     :     0.007293
      f+2     :     0.005668
      f-2     :     0.006268
      f+3     :     0.006152
      f-3     :     0.004267
 31 C s       :     2.773452  s :     2.773452
      pz      :     1.000907  p :     3.012350
      px      :     1.031084
      py      :     0.980359
      dz2     :     0.105926  d :     0.410112
      dxz     :     0.059523
      dyz     :     0.097784
      dx2y2   :     0.036960
      dxy     :     0.109918
      f0      :     0.007069  f :     0.044647
      f+1     :     0.007780
      f-1     :     0.009119
      f+2     :     0.007567
      f-2     :     0.004821
      f+3     :     0.003019
      f-3     :     0.005273
 32 C s       :     2.778923  s :     2.778923
      pz      :     0.992367  p :     2.987663
      px      :     1.006836
      py      :     0.988460
      dz2     :     0.086599  d :     0.424493
      dxz     :     0.074803
      dyz     :     0.097410
      dx2y2   :     0.102408
      dxy     :     0.063272
      f0      :     0.005157  f :     0.044860
      f+1     :     0.004400
      f-1     :     0.010932
      f+2     :     0.006028
      f-2     :     0.005841
      f+3     :     0.008397
      f-3     :     0.004106
 33 C s       :     2.758534  s :     2.758534
      pz      :     1.011277  p :     3.005481
      px      :     1.005575
      py      :     0.988629
      dz2     :     0.107034  d :     0.457505
      dxz     :     0.084385
      dyz     :     0.118065
      dx2y2   :     0.060152
      dxy     :     0.087869
      f0      :     0.007706  f :     0.051118
      f+1     :     0.007377
      f-1     :     0.011965
      f+2     :     0.007573
      f-2     :     0.007609
      f+3     :     0.003862
      f-3     :     0.005027
 34 C s       :     2.766182  s :     2.766182
      pz      :     1.012437  p :     3.005065
      px      :     1.018225
      py      :     0.974402
      dz2     :     0.088628  d :     0.414390
      dxz     :     0.082223
      dyz     :     0.100902
      dx2y2   :     0.077495
      dxy     :     0.065141
      f0      :     0.009679  f :     0.046089
      f+1     :     0.006143
      f-1     :     0.009357
      f+2     :     0.004805
      f-2     :     0.005966
      f+3     :     0.005326
      f-3     :     0.004813
 35 H s       :     0.814734  s :     0.814734
      pz      :     0.018217  p :     0.068865
      px      :     0.034832
      py      :     0.015815
 36 H s       :     0.817058  s :     0.817058
      pz      :     0.021998  p :     0.063927
      px      :     0.023881
      py      :     0.018048
 37 H s       :     0.815543  s :     0.815543
      pz      :     0.013881  p :     0.065177
      px      :     0.026048
      py      :     0.025247
 38 H s       :     0.816928  s :     0.816928
      pz      :     0.016203  p :     0.070202
      px      :     0.032056
      py      :     0.021943
 39 H s       :     0.815073  s :     0.815073
      pz      :     0.013235  p :     0.055682
      px      :     0.031301
      py      :     0.011146
 40 H s       :     0.817319  s :     0.817319
      pz      :     0.032123  p :     0.070177
      px      :     0.022919
      py      :     0.015134
 41 H s       :     0.807140  s :     0.807140
      pz      :     0.014861  p :     0.058724
      px      :     0.021974
      py      :     0.021889
 42 H s       :     0.808877  s :     0.808877
      pz      :     0.016486  p :     0.067234
      px      :     0.033065
      py      :     0.017682
 43 H s       :     0.810169  s :     0.810169
      pz      :     0.017405  p :     0.070998
      px      :     0.036537
      py      :     0.017055
 44 H s       :     0.810250  s :     0.810250
      pz      :     0.020485  p :     0.066138
      px      :     0.025413
      py      :     0.020239
 45 C s       :     2.771398  s :     2.771398
      pz      :     0.998228  p :     3.000454
      px      :     1.004015
      py      :     0.998211
      dz2     :     0.092829  d :     0.427506
      dxz     :     0.114687
      dyz     :     0.048997
      dx2y2   :     0.105510
      dxy     :     0.065482
      f0      :     0.006090  f :     0.047260
      f+1     :     0.007334
      f-1     :     0.007232
      f+2     :     0.004838
      f-2     :     0.007922
      f+3     :     0.006633
      f-3     :     0.007211
 46 C s       :     2.777643  s :     2.777643
      pz      :     0.997120  p :     2.996135
      px      :     1.005636
      py      :     0.993378
      dz2     :     0.088800  d :     0.411525
      dxz     :     0.063263
      dyz     :     0.075455
      dx2y2   :     0.075010
      dxy     :     0.108997
      f0      :     0.005287  f :     0.046212
      f+1     :     0.004285
      f-1     :     0.007210
      f+2     :     0.007399
      f-2     :     0.007679
      f+3     :     0.008588
      f-3     :     0.005762
 47 C s       :     2.764167  s :     2.764167
      pz      :     0.996847  p :     3.002905
      px      :     1.006721
      py      :     0.999337
      dz2     :     0.077367  d :     0.428799
      dxz     :     0.104571
      dyz     :     0.089407
      dx2y2   :     0.105035
      dxy     :     0.052420
      f0      :     0.008356  f :     0.048110
      f+1     :     0.006840
      f-1     :     0.005076
      f+2     :     0.007368
      f-2     :     0.008461
      f+3     :     0.004951
      f-3     :     0.007058
 48 C s       :     2.759419  s :     2.759419
      pz      :     0.996314  p :     2.997322
      px      :     1.004828
      py      :     0.996180
      dz2     :     0.114270  d :     0.449249
      dxz     :     0.089693
      dyz     :     0.063115
      dx2y2   :     0.082943
      dxy     :     0.099228
      f0      :     0.005122  f :     0.051674
      f+1     :     0.009543
      f-1     :     0.006944
      f+2     :     0.007073
      f-2     :     0.008385
      f+3     :     0.009961
      f-3     :     0.004648
 49 C s       :     2.758803  s :     2.758803
      pz      :     0.997291  p :     3.008918
      px      :     1.001969
      py      :     1.009658
      dz2     :     0.087211  d :     0.431252
      dxz     :     0.078757
      dyz     :     0.108477
      dx2y2   :     0.074514
      dxy     :     0.082293
      f0      :     0.007379  f :     0.048510
      f+1     :     0.008330
      f-1     :     0.006822
      f+2     :     0.007299
      f-2     :     0.005968
      f+3     :     0.004291
      f-3     :     0.008421
 50 H s       :     0.813337  s :     0.813337
      pz      :     0.028034  p :     0.064437
      px      :     0.020710
      py      :     0.015693
 51 H s       :     0.814364  s :     0.814364
      pz      :     0.012630  p :     0.061954
      px      :     0.013505
      py      :     0.035818
 52 H s       :     0.809548  s :     0.809548
      pz      :     0.014923  p :     0.061994
      px      :     0.023340
      py      :     0.023731
 53 H s       :     0.812106  s :     0.812106
      pz      :     0.034239  p :     0.065589
      px      :     0.014099
      py      :     0.017251
 54 H s       :     0.805930  s :     0.805930
      pz      :     0.022782  p :     0.064842
      px      :     0.028376
      py      :     0.013684
 55 H s       :     0.813361  s :     0.813361
      pz      :     0.016973  p :     0.071161
      px      :     0.017236
      py      :     0.036952
 56 H s       :     0.819389  s :     0.819389
      pz      :     0.033344  p :     0.064341
      px      :     0.015248
      py      :     0.015748
 57 H s       :     0.810877  s :     0.810877
      pz      :     0.013845  p :     0.064595
      px      :     0.020430
      py      :     0.030320
 58 H s       :     0.814642  s :     0.814642
      pz      :     0.027589  p :     0.067760
      px      :     0.016099
      py      :     0.024073
 59 H s       :     0.808227  s :     0.808227
      pz      :     0.015888  p :     0.068617
      px      :     0.031794
      py      :     0.020935
 60 C s       :     2.759873  s :     2.759873
      pz      :     1.006086  p :     2.997812
      px      :     0.990334
      py      :     1.001392
      dz2     :     0.078095  d :     0.428285
      dxz     :     0.084468
      dyz     :     0.069531
      dx2y2   :     0.095813
      dxy     :     0.100378
      f0      :     0.005107  f :     0.049152
      f+1     :     0.008742
      f-1     :     0.003065
      f+2     :     0.006553
      f-2     :     0.009144
      f+3     :     0.008659
      f-3     :     0.007883
 61 C s       :     2.747365  s :     2.747365
      pz      :     1.003543  p :     3.004989
      px      :     0.997479
      py      :     1.003967
      dz2     :     0.112840  d :     0.460553
      dxz     :     0.048274
      dyz     :     0.100559
      dx2y2   :     0.102582
      dxy     :     0.096299
      f0      :     0.006064  f :     0.052745
      f+1     :     0.006061
      f-1     :     0.009079
      f+2     :     0.005614
      f-2     :     0.008417
      f+3     :     0.006452
      f-3     :     0.011058
 62 C s       :     2.762308  s :     2.762308
      pz      :     1.011651  p :     2.990698
      px      :     0.986497
      py      :     0.992551
      dz2     :     0.073838  d :     0.441813
      dxz     :     0.118377
      dyz     :     0.068641
      dx2y2   :     0.112545
      dxy     :     0.068411
      f0      :     0.006731  f :     0.051019
      f+1     :     0.008361
      f-1     :     0.005463
      f+2     :     0.008960
      f-2     :     0.007015
      f+3     :     0.006227
      f-3     :     0.008262
 63 C s       :     2.753709  s :     2.753709
      pz      :     0.997778  p :     3.007080
      px      :     0.994860
      py      :     1.014442
      dz2     :     0.111022  d :     0.437149
      dxz     :     0.050820
      dyz     :     0.062326
      dx2y2   :     0.087659
      dxy     :     0.125322
      f0      :     0.005819  f :     0.051093
      f+1     :     0.004312
      f-1     :     0.007421
      f+2     :     0.009184
      f-2     :     0.006770
      f+3     :     0.009603
      f-3     :     0.007986
 64 C s       :     2.761342  s :     2.761342
      pz      :     0.997644  p :     2.995366
      px      :     0.989898
      py      :     1.007824
      dz2     :     0.060633  d :     0.448124
      dxz     :     0.103293
      dyz     :     0.107645
      dx2y2   :     0.099184
      dxy     :     0.077368
      f0      :     0.004952  f :     0.051413
      f+1     :     0.007446
      f-1     :     0.009381
      f+2     :     0.007764
      f-2     :     0.005505
      f+3     :     0.009202
      f-3     :     0.007163
 65 H s       :     0.812217  s :     0.812217
      pz      :     0.019313  p :     0.065953
      px      :     0.018220
      py      :     0.028420
 66 H s       :     0.812243  s :     0.812243
      pz      :     0.035034  p :     0.072453
      px      :     0.020796
      py      :     0.016623
 67 H s       :     0.814290  s :     0.814290
      pz      :     0.031679  p :     0.064690
      px      :     0.014992
      py      :     0.018018
 68 H s       :     0.811884  s :     0.811884
      pz      :     0.016181  p :     0.070163
      px      :     0.034275
      py      :     0.019707
 69 H s       :     0.809334  s :     0.809334
      pz      :     0.017498  p :     0.059520
      px      :     0.011662
      py      :     0.030360
 70 H s       :     0.803493  s :     0.803493
      pz      :     0.025706  p :     0.064995
      px      :     0.024612
      py      :     0.014677
 71 H s       :     0.813993  s :     0.813993
      pz      :     0.016949  p :     0.072223
      px      :     0.027714
      py      :     0.027560
 72 H s       :     0.802469  s :     0.802469
      pz      :     0.032600  p :     0.060057
      px      :     0.013156
      py      :     0.014301
 73 H s       :     0.814737  s :     0.814737
      pz      :     0.024223  p :     0.062106
      px      :     0.025370
      py      :     0.012512
 74 H s       :     0.813510  s :     0.813510
      pz      :     0.024123  p :     0.064389
      px      :     0.014794
      py      :     0.025472
 75 C s       :     2.751307  s :     2.751307
      pz      :     0.998971  p :     3.000048
      px      :     1.013794
      py      :     0.987283
      dz2     :     0.104999  d :     0.471427
      dxz     :     0.082395
      dyz     :     0.077282
      dx2y2   :     0.094198
      dxy     :     0.112554
      f0      :     0.006446  f :     0.053866
      f+1     :     0.008216
      f-1     :     0.005054
      f+2     :     0.005731
      f-2     :     0.010293
      f+3     :     0.009748
      f-3     :     0.008377
 76 C s       :     2.750517  s :     2.750517
      pz      :     0.995737  p :     2.997552
      px      :     1.000121
      py      :     1.001694
      dz2     :     0.083262  d :     0.468354
      dxz     :     0.068352
      dyz     :     0.107300
      dx2y2   :     0.115398
      dxy     :     0.094041
      f0      :     0.005662  f :     0.054604
      f+1     :     0.006766
      f-1     :     0.007594
      f+2     :     0.008833
      f-2     :     0.005913
      f+3     :     0.010896
      f-3     :     0.008940
 77 C s       :     2.768196  s :     2.768196
      pz      :     1.009552  p :     2.992237
      px      :     0.985829
      py      :     0.996856
      dz2     :     0.077769  d :     0.426220
      dxz     :     0.055668
      dyz     :     0.087099
      dx2y2   :     0.095985
      dxy     :     0.109700
      f0      :     0.005535  f :     0.047978
      f+1     :     0.003439
      f-1     :     0.005533
      f+2     :     0.008425
      f-2     :     0.007060
      f+3     :     0.010312
      f-3     :     0.007673
 78 C s       :     2.765116  s :     2.765116
      pz      :     1.020779  p :     3.006055
      px      :     0.997228
      py      :     0.988047
      dz2     :     0.047161  d :     0.406576
      dxz     :     0.078385
      dyz     :     0.107374
      dx2y2   :     0.077444
      dxy     :     0.096211
      f0      :     0.003672  f :     0.044615
      f+1     :     0.007441
      f-1     :     0.006175
      f+2     :     0.004694
      f-2     :     0.006574
      f+3     :     0.008273
      f-3     :     0.007787
 79 C s       :     2.781640  s :     2.781640
      pz      :     0.996806  p :     2.986847
      px      :     0.993680
      py      :     0.996361
      dz2     :     0.066271  d :     0.421231
      dxz     :     0.085704
      dyz     :     0.070974
      dx2y2   :     0.100622
      dxy     :     0.097659
      f0      :     0.005705  f :     0.046896
      f+1     :     0.003388
      f-1     :     0.005688
      f+2     :     0.005833
      f-2     :     0.007590
      f+3     :     0.007638
      f-3     :     0.011055
 80 H s       :     0.810023  s :     0.810023
      pz      :     0.031722  p :     0.059536
      px      :     0.013172
      py      :     0.014642
 81 H s       :     0.802037  s :     0.802037
      pz      :     0.018285  p :     0.065693
      px      :     0.019092
      py      :     0.028315
 82 H s       :     0.805863  s :     0.805863
      pz      :     0.025891  p :     0.055126
      px      :     0.012025
      py      :     0.017210
 83 H s       :     0.796124  s :     0.796124
      pz      :     0.018354  p :     0.071088
      px      :     0.034717
      py      :     0.018017
 84 H s       :     0.812352  s :     0.812352
      pz      :     0.035237  p :     0.067641
      px      :     0.015453
      py      :     0.016951
 85 H s       :     0.812665  s :     0.812665
      pz      :     0.018592  p :     0.061770
      px      :     0.027117
      py      :     0.016061
 86 H s       :     0.819745  s :     0.819745
      pz      :     0.028912  p :     0.078981
      px      :     0.024558
      py      :     0.025511
 87 H s       :     0.816026  s :     0.816026
      pz      :     0.028948  p :     0.068404
      px      :     0.015993
      py      :     0.023462
 88 H s       :     0.814410  s :     0.814410
      pz      :     0.019636  p :     0.057681
      px      :     0.025973
      py      :     0.012072
 89 H s       :     0.813072  s :     0.813072
      pz      :     0.032820  p :     0.060368
      px      :     0.013452
      py      :     0.014097


                      *****************************
                      * 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      6.1299     6.0000    -0.1299     4.0073     3.6921     0.3152
  1 C      6.2125     6.0000    -0.2125     4.0463     3.7210     0.3252
  2 C      6.1088     6.0000    -0.1088     3.9973     3.6834     0.3139
  3 C      6.1836     6.0000    -0.1836     4.0316     3.6954     0.3362
  4 C      6.1745     6.0000    -0.1745     3.9525     3.6160     0.3365
  5 H      0.9097     1.0000     0.0903     0.9856     0.9362     0.0494
  6 H      0.9082     1.0000     0.0918     0.9866     0.9381     0.0485
  7 H      0.9095     1.0000     0.0905     0.9834     0.9314     0.0520
  8 H      0.9058     1.0000     0.0942     0.9844     0.9343     0.0500
  9 H      0.9245     1.0000     0.0755     0.9856     0.9353     0.0504
 10 H      0.9581     1.0000     0.0419     1.0081     0.9552     0.0529
 11 H      0.9139     1.0000     0.0861     0.9823     0.9283     0.0539
 12 H      0.9211     1.0000     0.0789     0.9818     0.9264     0.0554
 13 H      0.9041     1.0000     0.0959     0.9807     0.9284     0.0523
 14 H      0.9397     1.0000     0.0603     0.9942     0.9395     0.0548
 15 C      6.1809     6.0000    -0.1809     4.0354     3.7105     0.3249
 16 C      6.1788     6.0000    -0.1788     4.0068     3.6824     0.3245
 17 C      6.1888     6.0000    -0.1888     3.9944     3.6665     0.3279
 18 C      6.1836     6.0000    -0.1836     4.0415     3.7149     0.3266
 19 C      6.0987     6.0000    -0.0987     3.9554     3.6371     0.3184
 20 H      0.9116     1.0000     0.0884     0.9751     0.9204     0.0546
 21 H      0.9121     1.0000     0.0879     0.9813     0.9265     0.0547
 22 H      0.9206     1.0000     0.0794     0.9822     0.9275     0.0546
 23 H      0.9054     1.0000     0.0946     0.9847     0.9301     0.0545
 24 H      0.9055     1.0000     0.0945     0.9808     0.9263     0.0545
 25 H      0.9264     1.0000     0.0736     0.9846     0.9316     0.0530
 26 H      0.9118     1.0000     0.0882     0.9854     0.9307     0.0547
 27 H      0.9027     1.0000     0.0973     0.9804     0.9286     0.0518
 28 H      0.9006     1.0000     0.0994     0.9801     0.9282     0.0520
 29 H      0.9807     1.0000     0.0193     1.0213     0.9627     0.0586
 30 C      6.1670     6.0000    -0.1670     4.0166     3.6944     0.3221
 31 C      6.1859     6.0000    -0.1859     4.0092     3.6892     0.3200
 32 C      6.1711     6.0000    -0.1711     4.0094     3.6864     0.3230
 33 C      6.1942     6.0000    -0.1942     4.0174     3.6966     0.3207
 34 C      6.1207     6.0000    -0.1207     4.0108     3.6940     0.3168
 35 H      0.9186     1.0000     0.0814     0.9857     0.9349     0.0508
 36 H      0.9122     1.0000     0.0878     0.9863     0.9346     0.0517
 37 H      0.9119     1.0000     0.0881     0.9859     0.9342     0.0517
 38 H      0.9141     1.0000     0.0859     0.9863     0.9359     0.0504
 39 H      0.9184     1.0000     0.0816     0.9815     0.9257     0.0558
 40 H      0.9079     1.0000     0.0921     0.9879     0.9381     0.0498
 41 H      0.9322     1.0000     0.0678     0.9863     0.9311     0.0551
 42 H      0.9083     1.0000     0.0917     0.9802     0.9294     0.0509
 43 H      0.9070     1.0000     0.0930     0.9902     0.9415     0.0487
 44 H      0.9306     1.0000     0.0694     1.0003     0.9484     0.0519
 45 C      6.2013     6.0000    -0.2013     4.0516     3.7268     0.3248
 46 C      6.1384     6.0000    -0.1384     4.0198     3.7028     0.3171
 47 C      6.1618     6.0000    -0.1618     4.0115     3.6939     0.3176
 48 C      6.1843     6.0000    -0.1843     3.9657     3.6452     0.3205
 49 C      6.1235     6.0000    -0.1235     3.9624     3.6455     0.3169
 50 H      0.9100     1.0000     0.0900     0.9806     0.9295     0.0511
 51 H      0.9095     1.0000     0.0905     0.9841     0.9319     0.0522
 52 H      0.9141     1.0000     0.0859     0.9839     0.9316     0.0523
 53 H      0.9108     1.0000     0.0892     0.9921     0.9418     0.0503
 54 H      0.9287     1.0000     0.0713     0.9900     0.9362     0.0538
 55 H      0.9034     1.0000     0.0966     0.9832     0.9342     0.0490
 56 H      0.9218     1.0000     0.0782     0.9843     0.9314     0.0529
 57 H      0.9284     1.0000     0.0716     0.9878     0.9349     0.0529
 58 H      0.9358     1.0000     0.0642     0.9974     0.9426     0.0548
 59 H      0.9307     1.0000     0.0693     0.9980     0.9472     0.0508
 60 C      6.1523     6.0000    -0.1523     3.9829     3.6663     0.3166
 61 C      6.1787     6.0000    -0.1787     3.9898     3.6745     0.3153
 62 C      6.1560     6.0000    -0.1560     4.0243     3.7064     0.3179
 63 C      6.1558     6.0000    -0.1558     4.0086     3.6938     0.3148
 64 C      6.1954     6.0000    -0.1954     3.9854     3.6630     0.3224
 65 H      0.9176     1.0000     0.0824     0.9863     0.9354     0.0509
 66 H      0.9165     1.0000     0.0835     0.9894     0.9400     0.0493
 67 H      0.9262     1.0000     0.0738     0.9849     0.9326     0.0523
 68 H      0.9091     1.0000     0.0909     0.9833     0.9340     0.0494
 69 H      0.9203     1.0000     0.0797     0.9893     0.9354     0.0540
 70 H      0.9134     1.0000     0.0866     0.9840     0.9323     0.0516
 71 H      0.8978     1.0000     0.1022     0.9838     0.9357     0.0481
 72 H      0.9203     1.0000     0.0797     0.9825     0.9295     0.0531
 73 H      0.9255     1.0000     0.0745     0.9886     0.9343     0.0543
 74 H      0.9103     1.0000     0.0897     0.9796     0.9289     0.0507
 75 C      6.1374     6.0000    -0.1374     3.9612     3.6437     0.3175
 76 C      6.1375     6.0000    -0.1375     3.9867     3.6701     0.3166
 77 C      6.1800     6.0000    -0.1800     4.0258     3.7066     0.3192
 78 C      6.1587     6.0000    -0.1587     4.0202     3.7038     0.3163
 79 C      6.1751     6.0000    -0.1751     4.0224     3.6970     0.3255
 80 H      0.9232     1.0000     0.0768     0.9799     0.9255     0.0544
 81 H      0.9650     1.0000     0.0350     1.0074     0.9528     0.0546
 82 H      0.9107     1.0000     0.0893     0.9776     0.9237     0.0540
 83 H      0.9162     1.0000     0.0838     0.9908     0.9403     0.0505
 84 H      0.9094     1.0000     0.0906     0.9895     0.9392     0.0503
 85 H      0.9152     1.0000     0.0848     0.9844     0.9321     0.0524
 86 H      0.9161     1.0000     0.0839     0.9942     0.9465     0.0477
 87 H      0.9188     1.0000     0.0812     0.9866     0.9359     0.0508
 88 H      0.9117     1.0000     0.0883     0.9808     0.9268     0.0540
 89 H      0.9151     1.0000     0.0849     0.9912     0.9377     0.0535

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9213 B(  0-C ,  4-C ) :   0.8970 B(  0-C ,  5-H ) :   0.9585 
B(  0-C ,  6-H ) :   0.9570 B(  1-C ,  2-C ) :   0.8980 B(  1-C ,  7-H ) :   0.9568 
B(  1-C ,  8-H ) :   0.9590 B(  2-C ,  3-C ) :   0.9180 B(  2-C ,  9-H ) :   0.9591 
B(  2-C , 10-H ) :   0.9555 B(  3-C ,  4-C ) :   0.8804 B(  3-C , 11-H ) :   0.9438 
B(  3-C , 12-H ) :   0.9558 B(  4-C , 13-H ) :   0.9499 B(  4-C , 14-H ) :   0.9539 
B( 15-C , 16-C ) :   0.9215 B( 15-C , 19-C ) :   0.9092 B( 15-C , 20-H ) :   0.9499 
B( 15-C , 21-H ) :   0.9424 B( 16-C , 17-C ) :   0.9032 B( 16-C , 22-H ) :   0.9465 
B( 16-C , 23-H ) :   0.9446 B( 17-C , 18-C ) :   0.9175 B( 17-C , 24-H ) :   0.9379 
B( 17-C , 25-H ) :   0.9548 B( 18-C , 19-C ) :   0.9019 B( 18-C , 26-H ) :   0.9426 
B( 18-C , 27-H ) :   0.9495 B( 19-C , 28-H ) :   0.9449 B( 19-C , 29-H ) :   0.9560 
B( 30-C , 31-C ) :   0.9104 B( 30-C , 34-C ) :   0.9121 B( 30-C , 35-H ) :   0.9563 
B( 30-C , 36-H ) :   0.9510 B( 31-C , 32-C ) :   0.9075 B( 31-C , 37-H ) :   0.9533 
B( 31-C , 38-H ) :   0.9556 B( 32-C , 33-C ) :   0.9150 B( 32-C , 39-H ) :   0.9487 
B( 32-C , 40-H ) :   0.9550 B( 33-C , 34-C ) :   0.9151 B( 33-C , 41-H ) :   0.9420 
B( 33-C , 42-H ) :   0.9526 B( 34-C , 43-H ) :   0.9477 B( 34-C , 44-H ) :   0.9535 
B( 45-C , 46-C ) :   0.9249 B( 45-C , 49-C ) :   0.8962 B( 45-C , 50-H ) :   0.9521 
B( 45-C , 51-H ) :   0.9542 B( 46-C , 47-C ) :   0.9236 B( 46-C , 52-H ) :   0.9449 
B( 46-C , 53-H ) :   0.9487 B( 47-C , 48-C ) :   0.8944 B( 47-C , 54-H ) :   0.9570 
B( 47-C , 55-H ) :   0.9526 B( 48-C , 49-C ) :   0.8914 B( 48-C , 56-H ) :   0.9464 
B( 48-C , 57-H ) :   0.9580 B( 49-C , 58-H ) :   0.9492 B( 49-C , 59-H ) :   0.9614 
B( 60-C , 61-C ) :   0.9090 B( 60-C , 64-C ) :   0.8899 B( 60-C , 65-H ) :   0.9514 
B( 60-C , 66-H ) :   0.9579 B( 61-C , 62-C ) :   0.8980 B( 61-C , 67-H ) :   0.9523 
B( 61-C , 68-H ) :   0.9553 B( 62-C , 63-C ) :   0.9280 B( 62-C , 69-H ) :   0.9491 
B( 62-C , 70-H ) :   0.9528 B( 63-C , 64-C ) :   0.9041 B( 63-C , 71-H ) :   0.9419 
B( 63-C , 72-H ) :   0.9461 B( 64-C , 73-H ) :   0.9558 B( 64-C , 74-H ) :   0.9509 
B( 75-C , 76-C ) :   0.8995 B( 75-C , 79-C ) :   0.9054 B( 75-C , 80-H ) :   0.9413 
B( 75-C , 81-H ) :   0.9516 B( 76-C , 77-C ) :   0.9129 B( 76-C , 82-H ) :   0.9470 
B( 76-C , 83-H ) :   0.9526 B( 77-C , 78-C ) :   0.9182 B( 77-C , 84-H ) :   0.9562 
B( 77-C , 85-H ) :   0.9523 B( 78-C , 79-C ) :   0.9198 B( 78-C , 86-H ) :   0.9634 
B( 78-C , 87-H ) :   0.9550 B( 79-C , 88-H ) :   0.9444 B( 79-C , 89-H ) :   0.9496 



                *******************************************
                * 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 :   -0.183003
   1 C :   -0.255257
   2 C :   -0.175245
   3 C :   -0.229424
   4 C :   -0.236745
   5 H :    0.114920
   6 H :    0.114753
   7 H :    0.116082
   8 H :    0.120171
   9 H :    0.103302
  10 H :    0.076593
  11 H :    0.109909
  12 H :    0.106151
  13 H :    0.120404
  14 H :    0.091273
  15 C :   -0.223910
  16 C :   -0.218365
  17 C :   -0.237732
  18 C :   -0.222736
  19 C :   -0.169719
  20 H :    0.113087
  21 H :    0.108049
  22 H :    0.102434
  23 H :    0.117429
  24 H :    0.116667
  25 H :    0.104407
  26 H :    0.108150
  27 H :    0.118922
  28 H :    0.120357
  29 H :    0.059955
  30 C :   -0.214235
  31 C :   -0.235642
  32 C :   -0.213274
  33 C :   -0.250230
  34 C :   -0.187417
  35 H :    0.105920
  36 H :    0.111853
  37 H :    0.113213
  38 H :    0.111367
  39 H :    0.105497
  40 H :    0.115962
  41 H :    0.099849
  42 H :    0.118153
  43 H :    0.117395
  44 H :    0.099902
  45 C :   -0.250142
  46 C :   -0.187177
  47 C :   -0.211407
  48 C :   -0.237893
  49 C :   -0.186421
  50 H :    0.112606
  51 H :    0.118317
  52 H :    0.107890
  53 H :    0.110580
  54 H :    0.100597
  55 H :    0.118820
  56 H :    0.107166
  57 H :    0.100920
  58 H :    0.093636
  59 H :    0.101197
  60 C :   -0.205419
  61 C :   -0.231238
  62 C :   -0.204440
  63 C :   -0.210361
  64 C :   -0.244943
  65 H :    0.105407
  66 H :    0.111463
  67 H :    0.104006
  68 H :    0.116602
  69 H :    0.105207
  70 H :    0.109012
  71 H :    0.126735
  72 H :    0.105322
  73 H :    0.103778
  74 H :    0.113804
  75 C :   -0.203306
  76 C :   -0.198314
  77 C :   -0.223685
  78 C :   -0.219746
  79 C :   -0.212913
  80 H :    0.102053
  81 H :    0.074624
  82 H :    0.114692
  83 H :    0.110872
  84 H :    0.113692
  85 H :    0.109887
  86 H :    0.111372
  87 H :    0.107521
  88 H :    0.109827
  89 H :    0.110606
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.247966
   1 C :   -0.241808
   2 C :   -0.263436
   3 C :   -0.251948
   4 C :   -0.251037
   5 H :    0.122590
   6 H :    0.124443
   7 H :    0.130352
   8 H :    0.121474
   9 H :    0.128307
  10 H :    0.128335
  11 H :    0.129419
  12 H :    0.130005
  13 H :    0.127656
  14 H :    0.121467
  15 C :   -0.295496
  16 C :   -0.278743
  17 C :   -0.277215
  18 C :   -0.258852
  19 C :   -0.278973
  20 H :    0.143686
  21 H :    0.144927
  22 H :    0.137323
  23 H :    0.138887
  24 H :    0.135287
  25 H :    0.128494
  26 H :    0.140739
  27 H :    0.132737
  28 H :    0.138466
  29 H :    0.148770
  30 C :   -0.244430
  31 C :   -0.259637
  32 C :   -0.256070
  33 C :   -0.292448
  34 C :   -0.251143
  35 H :    0.125626
  36 H :    0.129088
  37 H :    0.129182
  38 H :    0.122194
  39 H :    0.141090
  40 H :    0.121333
  41 H :    0.146174
  42 H :    0.132750
  43 H :    0.127029
  44 H :    0.133267
  45 C :   -0.266530
  46 C :   -0.250706
  47 C :   -0.262830
  48 C :   -0.277654
  49 C :   -0.267452
  50 H :    0.132137
  51 H :    0.133852
  52 H :    0.137991
  53 H :    0.131773
  54 H :    0.140328
  55 H :    0.124000
  56 H :    0.125629
  57 H :    0.135122
  58 H :    0.126554
  59 H :    0.132583
  60 C :   -0.254336
  61 C :   -0.285331
  62 C :   -0.265714
  63 C :   -0.269240
  64 C :   -0.276030
  65 H :    0.131450
  66 H :    0.123699
  67 H :    0.131314
  68 H :    0.127326
  69 H :    0.141807
  70 H :    0.140997
  71 H :    0.121538
  72 H :    0.148645
  73 H :    0.133409
  74 H :    0.131795
  75 C :   -0.296894
  76 C :   -0.291547
  77 C :   -0.253616
  78 C :   -0.240905
  79 C :   -0.256260
  80 H :    0.140587
  81 H :    0.142520
  82 H :    0.150531
  83 H :    0.141489
  84 H :    0.129480
  85 H :    0.136070
  86 H :    0.109302
  87 H :    0.125127
  88 H :    0.139023
  89 H :    0.137071

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.774217  s :     2.774217
      pz      :     1.012044  p :     3.041340
      px      :     0.992884
      py      :     1.036412
      dz2     :     0.068747  d :     0.388232
      dxz     :     0.095834
      dyz     :     0.069980
      dx2y2   :     0.087279
      dxy     :     0.066392
      f0      :     0.004787  f :     0.044177
      f+1     :     0.010190
      f-1     :     0.004257
      f+2     :     0.005836
      f-2     :     0.007273
      f+3     :     0.005364
      f-3     :     0.006469
  1 C s       :     2.781326  s :     2.781326
      pz      :     0.990401  p :     3.025922
      px      :     0.993555
      py      :     1.041966
      dz2     :     0.095995  d :     0.392195
      dxz     :     0.085561
      dyz     :     0.075796
      dx2y2   :     0.045821
      dxy     :     0.089022
      f0      :     0.007112  f :     0.042366
      f+1     :     0.008816
      f-1     :     0.005985
      f+2     :     0.006833
      f-2     :     0.004734
      f+3     :     0.004425
      f-3     :     0.004461
  2 C s       :     2.761085  s :     2.761085
      pz      :     0.997289  p :     3.038066
      px      :     1.008655
      py      :     1.032123
      dz2     :     0.081457  d :     0.417073
      dxz     :     0.107724
      dyz     :     0.069564
      dx2y2   :     0.078662
      dxy     :     0.079665
      f0      :     0.008721  f :     0.047212
      f+1     :     0.007337
      f-1     :     0.005848
      f+2     :     0.005093
      f-2     :     0.008008
      f+3     :     0.005115
      f-3     :     0.007090
  3 C s       :     2.797153  s :     2.797153
      pz      :     0.985202  p :     3.024888
      px      :     1.010865
      py      :     1.028821
      dz2     :     0.076235  d :     0.388029
      dxz     :     0.086053
      dyz     :     0.075267
      dx2y2   :     0.062265
      dxy     :     0.088208
      f0      :     0.006910  f :     0.041878
      f+1     :     0.006536
      f-1     :     0.005106
      f+2     :     0.007169
      f-2     :     0.003794
      f+3     :     0.007322
      f-3     :     0.005041
  4 C s       :     2.799190  s :     2.799190
      pz      :     0.984426  p :     3.027962
      px      :     1.011595
      py      :     1.031942
      dz2     :     0.096771  d :     0.382609
      dxz     :     0.085995
      dyz     :     0.059372
      dx2y2   :     0.058444
      dxy     :     0.082028
      f0      :     0.006026  f :     0.041276
      f+1     :     0.007616
      f-1     :     0.006088
      f+2     :     0.005397
      f-2     :     0.007308
      f+3     :     0.004157
      f-3     :     0.004684
  5 H s       :     0.803318  s :     0.803318
      pz      :     0.030589  p :     0.074092
      px      :     0.020236
      py      :     0.023267
  6 H s       :     0.802112  s :     0.802112
      pz      :     0.018516  p :     0.073445
      px      :     0.017369
      py      :     0.037560
  7 H s       :     0.803242  s :     0.803242
      pz      :     0.014313  p :     0.066405
      px      :     0.028097
      py      :     0.023996
  8 H s       :     0.805338  s :     0.805338
      pz      :     0.019640  p :     0.073188
      px      :     0.020801
      py      :     0.032748
  9 H s       :     0.798997  s :     0.798997
      pz      :     0.024779  p :     0.072696
      px      :     0.023353
      py      :     0.024564
 10 H s       :     0.798713  s :     0.798713
      pz      :     0.018517  p :     0.072952
      px      :     0.017579
      py      :     0.036856
 11 H s       :     0.806649  s :     0.806649
      pz      :     0.027336  p :     0.063932
      px      :     0.014151
      py      :     0.022445
 12 H s       :     0.805601  s :     0.805601
      pz      :     0.014803  p :     0.064394
      px      :     0.019169
      py      :     0.030422
 13 H s       :     0.807248  s :     0.807248
      pz      :     0.013958  p :     0.065097
      px      :     0.016488
      py      :     0.034652
 14 H s       :     0.808113  s :     0.808113
      pz      :     0.017898  p :     0.070420
      px      :     0.028481
      py      :     0.024040
 15 C s       :     2.769665  s :     2.769665
      pz      :     0.994183  p :     3.014021
      px      :     1.003961
      py      :     1.015878
      dz2     :     0.116330  d :     0.459113
      dxz     :     0.039388
      dyz     :     0.093394
      dx2y2   :     0.122372
      dxy     :     0.087628
      f0      :     0.004875  f :     0.052697
      f+1     :     0.006140
      f-1     :     0.009068
      f+2     :     0.006983
      f-2     :     0.009495
      f+3     :     0.009019
      f-3     :     0.007118
 16 C s       :     2.782865  s :     2.782865
      pz      :     1.003237  p :     3.012218
      px      :     1.015449
      py      :     0.993532
      dz2     :     0.097227  d :     0.435674
      dxz     :     0.086639
      dyz     :     0.095533
      dx2y2   :     0.058613
      dxy     :     0.097662
      f0      :     0.008826  f :     0.047985
      f+1     :     0.004204
      f-1     :     0.009869
      f+2     :     0.009002
      f-2     :     0.006142
      f+3     :     0.004761
      f-3     :     0.005180
 17 C s       :     2.785323  s :     2.785323
      pz      :     1.000425  p :     3.020168
      px      :     1.022959
      py      :     0.996784
      dz2     :     0.063566  d :     0.426294
      dxz     :     0.103132
      dyz     :     0.103096
      dx2y2   :     0.076390
      dxy     :     0.080110
      f0      :     0.008339  f :     0.045430
      f+1     :     0.004335
      f-1     :     0.007120
      f+2     :     0.008733
      f-2     :     0.005123
      f+3     :     0.005760
      f-3     :     0.006020
 18 C s       :     2.791442  s :     2.791442
      pz      :     1.001025  p :     3.018508
      px      :     1.010247
      py      :     1.007235
      dz2     :     0.089852  d :     0.403673
      dxz     :     0.055282
      dyz     :     0.101625
      dx2y2   :     0.099672
      dxy     :     0.057242
      f0      :     0.006549  f :     0.045230
      f+1     :     0.006289
      f-1     :     0.007609
      f+2     :     0.005554
      f-2     :     0.006461
      f+3     :     0.007819
      f-3     :     0.004948
 19 C s       :     2.768467  s :     2.768467
      pz      :     1.000478  p :     3.024043
      px      :     1.015143
      py      :     1.008423
      dz2     :     0.085783  d :     0.437215
      dxz     :     0.075103
      dyz     :     0.110510
      dx2y2   :     0.062381
      dxy     :     0.103438
      f0      :     0.007159  f :     0.049248
      f+1     :     0.005029
      f-1     :     0.010390
      f+2     :     0.005945
      f-2     :     0.006626
      f+3     :     0.005088
      f-3     :     0.009012
 20 H s       :     0.797352  s :     0.797352
      pz      :     0.012217  p :     0.058962
      px      :     0.035284
      py      :     0.011461
 21 H s       :     0.798641  s :     0.798641
      pz      :     0.030314  p :     0.056431
      px      :     0.013891
      py      :     0.012226
 22 H s       :     0.802985  s :     0.802985
      pz      :     0.017604  p :     0.059692
      px      :     0.026833
      py      :     0.015254
 23 H s       :     0.802612  s :     0.802612
      pz      :     0.013595  p :     0.058501
      px      :     0.019246
      py      :     0.025660
 24 H s       :     0.806963  s :     0.806963
      pz      :     0.017064  p :     0.057750
      px      :     0.023166
      py      :     0.017520
 25 H s       :     0.801538  s :     0.801538
      pz      :     0.023672  p :     0.069968
      px      :     0.030237
      py      :     0.016059
 26 H s       :     0.801718  s :     0.801718
      pz      :     0.011135  p :     0.057543
      px      :     0.033932
      py      :     0.012476
 27 H s       :     0.803544  s :     0.803544
      pz      :     0.027767  p :     0.063719
      px      :     0.015750
      py      :     0.020203
 28 H s       :     0.799304  s :     0.799304
      pz      :     0.022858  p :     0.062230
      px      :     0.019111
      py      :     0.020262
 29 H s       :     0.784811  s :     0.784811
      pz      :     0.014751  p :     0.066420
      px      :     0.029584
      py      :     0.022085
 30 C s       :     2.786294  s :     2.786294
      pz      :     1.009547  p :     3.020391
      px      :     1.035898
      py      :     0.974946
      dz2     :     0.075960  d :     0.394271
      dxz     :     0.088603
      dyz     :     0.095751
      dx2y2   :     0.076311
      dxy     :     0.057645
      f0      :     0.009624  f :     0.043473
      f+1     :     0.004506
      f-1     :     0.007203
      f+2     :     0.005621
      f-2     :     0.006201
      f+3     :     0.006105
      f-3     :     0.004214
 31 C s       :     2.778986  s :     2.778986
      pz      :     1.003974  p :     3.036516
      px      :     1.046460
      py      :     0.986082
      dz2     :     0.102895  d :     0.399739
      dxz     :     0.060657
      dyz     :     0.095103
      dx2y2   :     0.035838
      dxy     :     0.105246
      f0      :     0.007083  f :     0.044396
      f+1     :     0.007756
      f-1     :     0.009044
      f+2     :     0.007567
      f-2     :     0.004889
      f+3     :     0.003006
      f-3     :     0.005051
 32 C s       :     2.784850  s :     2.784850
      pz      :     0.999898  p :     3.011655
      px      :     1.023248
      py      :     0.988509
      dz2     :     0.085815  d :     0.414980
      dxz     :     0.071732
      dyz     :     0.094928
      dx2y2   :     0.097843
      dxy     :     0.064663
      f0      :     0.005066  f :     0.044584
      f+1     :     0.004262
      f-1     :     0.011034
      f+2     :     0.005822
      f-2     :     0.005988
      f+3     :     0.008306
      f-3     :     0.004107
 33 C s       :     2.764228  s :     2.764228
      pz      :     1.012913  p :     3.029855
      px      :     1.020269
      py      :     0.996673
      dz2     :     0.104473  d :     0.447538
      dxz     :     0.084750
      dyz     :     0.116266
      dx2y2   :     0.057411
      dxy     :     0.084638
      f0      :     0.007562  f :     0.050828
      f+1     :     0.007384
      f-1     :     0.012092
      f+2     :     0.007466
      f-2     :     0.007596
      f+3     :     0.003848
      f-3     :     0.004878
 34 C s       :     2.772271  s :     2.772271
      pz      :     1.018603  p :     3.028578
      px      :     1.030599
      py      :     0.979376
      dz2     :     0.085582  d :     0.404460
      dxz     :     0.080808
      dyz     :     0.100451
      dx2y2   :     0.073331
      dxy     :     0.064288
      f0      :     0.009589  f :     0.045833
      f+1     :     0.006248
      f-1     :     0.009346
      f+2     :     0.004790
      f-2     :     0.005849
      f+3     :     0.005317
      f-3     :     0.004694
 35 H s       :     0.804270  s :     0.804270
      pz      :     0.018818  p :     0.070104
      px      :     0.034896
      py      :     0.016391
 36 H s       :     0.805756  s :     0.805756
      pz      :     0.022452  p :     0.065156
      px      :     0.024178
      py      :     0.018527
 37 H s       :     0.804384  s :     0.804384
      pz      :     0.014551  p :     0.066434
      px      :     0.026397
      py      :     0.025486
 38 H s       :     0.806291  s :     0.806291
      pz      :     0.016879  p :     0.071515
      px      :     0.032303
      py      :     0.022333
 39 H s       :     0.802027  s :     0.802027
      pz      :     0.013746  p :     0.056882
      px      :     0.031439
      py      :     0.011697
 40 H s       :     0.807162  s :     0.807162
      pz      :     0.032341  p :     0.071505
      px      :     0.023365
      py      :     0.015799
 41 H s       :     0.793696  s :     0.793696
      pz      :     0.015433  p :     0.060130
      px      :     0.022292
      py      :     0.022405
 42 H s       :     0.798785  s :     0.798785
      pz      :     0.017006  p :     0.068465
      px      :     0.033245
      py      :     0.018214
 43 H s       :     0.800720  s :     0.800720
      pz      :     0.018086  p :     0.072251
      px      :     0.036491
      py      :     0.017674
 44 H s       :     0.799259  s :     0.799259
      pz      :     0.021083  p :     0.067475
      px      :     0.025615
      py      :     0.020776
 45 C s       :     2.777395  s :     2.777395
      pz      :     1.005557  p :     3.024501
      px      :     1.009023
      py      :     1.009921
      dz2     :     0.090399  d :     0.417621
      dxz     :     0.111932
      dyz     :     0.048538
      dx2y2   :     0.101910
      dxy     :     0.064842
      f0      :     0.006199  f :     0.047013
      f+1     :     0.007118
      f-1     :     0.007140
      f+2     :     0.004898
      f-2     :     0.007930
      f+3     :     0.006692
      f-3     :     0.007036
 46 C s       :     2.783574  s :     2.783574
      pz      :     1.006829  p :     3.019886
      px      :     1.012206
      py      :     1.000851
      dz2     :     0.085881  d :     0.401247
      dxz     :     0.063596
      dyz     :     0.071480
      dx2y2   :     0.074154
      dxy     :     0.106136
      f0      :     0.005240  f :     0.045999
      f+1     :     0.004244
      f-1     :     0.007110
      f+2     :     0.007340
      f-2     :     0.007748
      f+3     :     0.008655
      f-3     :     0.005661
 47 C s       :     2.769670  s :     2.769670
      pz      :     1.002014  p :     3.025878
      px      :     1.017024
      py      :     1.006840
      dz2     :     0.078561  d :     0.419478
      dxz     :     0.099824
      dyz     :     0.086724
      dx2y2   :     0.101151
      dxy     :     0.053219
      f0      :     0.008311  f :     0.047803
      f+1     :     0.006834
      f-1     :     0.005077
      f+2     :     0.007098
      f-2     :     0.008529
      f+3     :     0.004952
      f-3     :     0.007002
 48 C s       :     2.765178  s :     2.765178
      pz      :     1.004464  p :     3.021320
      px      :     1.010558
      py      :     1.006298
      dz2     :     0.111740  d :     0.439772
      dxz     :     0.086803
      dyz     :     0.062213
      dx2y2   :     0.083286
      dxy     :     0.095730
      f0      :     0.005066  f :     0.051384
      f+1     :     0.009506
      f-1     :     0.006836
      f+2     :     0.007093
      f-2     :     0.008376
      f+3     :     0.009757
      f-3     :     0.004750
 49 C s       :     2.764983  s :     2.764983
      pz      :     1.003064  p :     3.032533
      px      :     1.011185
      py      :     1.018285
      dz2     :     0.086721  d :     0.421719
      dxz     :     0.077423
      dyz     :     0.103975
      dx2y2   :     0.074304
      dxy     :     0.079295
      f0      :     0.007372  f :     0.048217
      f+1     :     0.008315
      f-1     :     0.006743
      f+2     :     0.007278
      f-2     :     0.005856
      f+3     :     0.004340
      f-3     :     0.008314
 50 H s       :     0.802118  s :     0.802118
      pz      :     0.028243  p :     0.065745
      px      :     0.021204
      py      :     0.016298
 51 H s       :     0.802902  s :     0.802902
      pz      :     0.013296  p :     0.063246
      px      :     0.014103
      py      :     0.035846
 52 H s       :     0.798906  s :     0.798906
      pz      :     0.015441  p :     0.063103
      px      :     0.023712
      py      :     0.023950
 53 H s       :     0.801465  s :     0.801465
      pz      :     0.034273  p :     0.066762
      px      :     0.014789
      py      :     0.017700
 54 H s       :     0.793417  s :     0.793417
      pz      :     0.023093  p :     0.066254
      px      :     0.028821
      py      :     0.014340
 55 H s       :     0.803524  s :     0.803524
      pz      :     0.017668  p :     0.072475
      px      :     0.017909
      py      :     0.036898
 56 H s       :     0.808701  s :     0.808701
      pz      :     0.033405  p :     0.065670
      px      :     0.015923
      py      :     0.016342
 57 H s       :     0.798784  s :     0.798784
      pz      :     0.014540  p :     0.066094
      px      :     0.020953
      py      :     0.030602
 58 H s       :     0.804254  s :     0.804254
      pz      :     0.027805  p :     0.069193
      px      :     0.016791
      py      :     0.024597
 59 H s       :     0.797296  s :     0.797296
      pz      :     0.016597  p :     0.070121
      px      :     0.032102
      py      :     0.021422
 60 C s       :     2.765660  s :     2.765660
      pz      :     1.016744  p :     3.020527
      px      :     0.994467
      py      :     1.009316
      dz2     :     0.075467  d :     0.419256
      dxz     :     0.081781
      dyz     :     0.068699
      dx2y2   :     0.095548
      dxy     :     0.097761
      f0      :     0.005010  f :     0.048892
      f+1     :     0.008661
      f-1     :     0.003051
      f+2     :     0.006477
      f-2     :     0.009153
      f+3     :     0.008543
      f-3     :     0.007997
 61 C s       :     2.752640  s :     2.752640
      pz      :     1.013810  p :     3.029196
      px      :     1.006531
      py      :     1.008854
      dz2     :     0.110074  d :     0.451025
      dxz     :     0.048210
      dyz     :     0.097975
      dx2y2   :     0.101397
      dxy     :     0.093370
      f0      :     0.006057  f :     0.052470
      f+1     :     0.006054
      f-1     :     0.008843
      f+2     :     0.005621
      f-2     :     0.008465
      f+3     :     0.006388
      f-3     :     0.011042
 62 C s       :     2.768091  s :     2.768091
      pz      :     1.021198  p :     3.014146
      px      :     0.989265
      py      :     1.003683
      dz2     :     0.073982  d :     0.432675
      dxz     :     0.115097
      dyz     :     0.065644
      dx2y2   :     0.109215
      dxy     :     0.068736
      f0      :     0.006736  f :     0.050803
      f+1     :     0.008238
      f-1     :     0.005527
      f+2     :     0.008800
      f-2     :     0.007024
      f+3     :     0.006271
      f-3     :     0.008208
 63 C s       :     2.759508  s :     2.759508
      pz      :     1.011206  p :     3.031635
      px      :     1.001282
      py      :     1.019148
      dz2     :     0.106157  d :     0.427230
      dxz     :     0.051100
      dyz     :     0.060931
      dx2y2   :     0.086495
      dxy     :     0.122548
      f0      :     0.005575  f :     0.050865
      f+1     :     0.004321
      f-1     :     0.007461
      f+2     :     0.009213
      f-2     :     0.006746
      f+3     :     0.009634
      f-3     :     0.007916
 64 C s       :     2.767123  s :     2.767123
      pz      :     1.007097  p :     3.018903
      px      :     0.997798
      py      :     1.014008
      dz2     :     0.061746  d :     0.438842
      dxz     :     0.098930
      dyz     :     0.103900
      dx2y2   :     0.096079
      dxy     :     0.078187
      f0      :     0.004902  f :     0.051162
      f+1     :     0.007440
      f-1     :     0.009353
      f+2     :     0.007475
      f-2     :     0.005583
      f+3     :     0.009261
      f-3     :     0.007147
 65 H s       :     0.801230  s :     0.801230
      pz      :     0.019770  p :     0.067320
      px      :     0.018763
      py      :     0.028787
 66 H s       :     0.802421  s :     0.802421
      pz      :     0.035158  p :     0.073880
      px      :     0.021266
      py      :     0.017457
 67 H s       :     0.802492  s :     0.802492
      pz      :     0.031969  p :     0.066193
      px      :     0.015612
      py      :     0.018613
 68 H s       :     0.801056  s :     0.801056
      pz      :     0.016910  p :     0.071618
      px      :     0.034458
      py      :     0.020251
 69 H s       :     0.797414  s :     0.797414
      pz      :     0.017853  p :     0.060779
      px      :     0.012276
      py      :     0.030650
 70 H s       :     0.792762  s :     0.792762
      pz      :     0.026068  p :     0.066240
      px      :     0.024853
      py      :     0.015319
 71 H s       :     0.804851  s :     0.804851
      pz      :     0.017707  p :     0.073611
      px      :     0.028047
      py      :     0.027857
 72 H s       :     0.789886  s :     0.789886
      pz      :     0.032807  p :     0.061469
      px      :     0.013798
      py      :     0.014864
 73 H s       :     0.803154  s :     0.803154
      pz      :     0.024450  p :     0.063437
      px      :     0.025777
      py      :     0.013209
 74 H s       :     0.802452  s :     0.802452
      pz      :     0.024472  p :     0.065753
      px      :     0.015468
      py      :     0.025813
 75 C s       :     2.757293  s :     2.757293
      pz      :     1.010264  p :     3.023890
      px      :     1.019549
      py      :     0.994077
      dz2     :     0.102223  d :     0.462134
      dxz     :     0.079772
      dyz     :     0.076669
      dx2y2   :     0.094331
      dxy     :     0.109139
      f0      :     0.006361  f :     0.053577
      f+1     :     0.008165
      f-1     :     0.004979
      f+2     :     0.005704
      f-2     :     0.010302
      f+3     :     0.009627
      f-3     :     0.008439
 76 C s       :     2.756354  s :     2.756354
      pz      :     1.007306  p :     3.021592
      px      :     1.006557
      py      :     1.007730
      dz2     :     0.082291  d :     0.459273
      dxz     :     0.064473
      dyz     :     0.105802
      dx2y2   :     0.111747
      dxy     :     0.094960
      f0      :     0.005648  f :     0.054327
      f+1     :     0.006799
      f-1     :     0.007431
      f+2     :     0.008735
      f-2     :     0.005929
      f+3     :     0.010924
      f-3     :     0.008861
 77 C s       :     2.773870  s :     2.773870
      pz      :     1.022239  p :     3.015386
      px      :     0.995234
      py      :     0.997913
      dz2     :     0.074259  d :     0.416620
      dxz     :     0.053094
      dyz     :     0.087115
      dx2y2   :     0.093661
      dxy     :     0.108492
      f0      :     0.005366  f :     0.047740
      f+1     :     0.003511
      f-1     :     0.005454
      f+2     :     0.008489
      f-2     :     0.006955
      f+3     :     0.010424
      f-3     :     0.007541
 78 C s       :     2.770694  s :     2.770694
      pz      :     1.031887  p :     3.028846
      px      :     1.001763
      py      :     0.995196
      dz2     :     0.046853  d :     0.397033
      dxz     :     0.075896
      dyz     :     0.103420
      dx2y2   :     0.077628
      dxy     :     0.093237
      f0      :     0.003658  f :     0.044332
      f+1     :     0.007414
      f-1     :     0.006087
      f+2     :     0.004667
      f-2     :     0.006407
      f+3     :     0.008282
      f-3     :     0.007816
 79 C s       :     2.787735  s :     2.787735
      pz      :     1.010546  p :     3.010258
      px      :     1.002742
      py      :     0.996971
      dz2     :     0.062625  d :     0.411574
      dxz     :     0.082289
      dyz     :     0.071296
      dx2y2   :     0.100464
      dxy     :     0.094901
      f0      :     0.005589  f :     0.046692
      f+1     :     0.003318
      f-1     :     0.005667
      f+2     :     0.005728
      f-2     :     0.007627
      f+3     :     0.007545
      f-3     :     0.011218
 80 H s       :     0.798524  s :     0.798524
      pz      :     0.031837  p :     0.060890
      px      :     0.013857
      py      :     0.015196
 81 H s       :     0.790297  s :     0.790297
      pz      :     0.018799  p :     0.067183
      px      :     0.019752
      py      :     0.028632
 82 H s       :     0.793030  s :     0.793030
      pz      :     0.026191  p :     0.056439
      px      :     0.012564
      py      :     0.017684
 83 H s       :     0.785929  s :     0.785929
      pz      :     0.018969  p :     0.072582
      px      :     0.034796
      py      :     0.018818
 84 H s       :     0.801632  s :     0.801632
      pz      :     0.035304  p :     0.068888
      px      :     0.016064
      py      :     0.017521
 85 H s       :     0.800928  s :     0.800928
      pz      :     0.019030  p :     0.063002
      px      :     0.027408
      py      :     0.016564
 86 H s       :     0.810203  s :     0.810203
      pz      :     0.029308  p :     0.080494
      px      :     0.025098
      py      :     0.026089
 87 H s       :     0.805055  s :     0.805055
      pz      :     0.029245  p :     0.069818
      px      :     0.016645
      py      :     0.023928
 88 H s       :     0.802168  s :     0.802168
      pz      :     0.019955  p :     0.058809
      px      :     0.026251
      py      :     0.012604
 89 H s       :     0.801408  s :     0.801408
      pz      :     0.032779  p :     0.061520
      px      :     0.014118
      py      :     0.014623


                      *****************************
                      * 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      6.1830     6.0000    -0.1830     3.9851     3.6738     0.3113
  1 C      6.2553     6.0000    -0.2553     4.0125     3.6913     0.3212
  2 C      6.1752     6.0000    -0.1752     3.9887     3.6791     0.3096
  3 C      6.2294     6.0000    -0.2294     4.0037     3.6723     0.3314
  4 C      6.2367     6.0000    -0.2367     3.9454     3.6133     0.3320
  5 H      0.8851     1.0000     0.1149     0.9796     0.9313     0.0483
  6 H      0.8852     1.0000     0.1148     0.9800     0.9325     0.0475
  7 H      0.8839     1.0000     0.1161     0.9744     0.9236     0.0509
  8 H      0.8798     1.0000     0.1202     0.9766     0.9277     0.0489
  9 H      0.8967     1.0000     0.1033     0.9781     0.9289     0.0492
 10 H      0.9234     1.0000     0.0766     0.9980     0.9466     0.0514
 11 H      0.8901     1.0000     0.1099     0.9786     0.9260     0.0526
 12 H      0.8938     1.0000     0.1062     0.9788     0.9249     0.0539
 13 H      0.8796     1.0000     0.1204     0.9736     0.9225     0.0511
 14 H      0.9087     1.0000     0.0913     0.9905     0.9373     0.0532
 15 C      6.2239     6.0000    -0.2239     4.0302     3.7104     0.3198
 16 C      6.2184     6.0000    -0.2184     3.9885     3.6688     0.3197
 17 C      6.2377     6.0000    -0.2377     3.9856     3.6622     0.3234
 18 C      6.2227     6.0000    -0.2227     4.0253     3.7032     0.3221
 19 C      6.1697     6.0000    -0.1697     3.9725     3.6584     0.3140
 20 H      0.8869     1.0000     0.1131     0.9727     0.9194     0.0533
 21 H      0.8920     1.0000     0.1080     0.9728     0.9190     0.0538
 22 H      0.8976     1.0000     0.1024     0.9734     0.9197     0.0536
 23 H      0.8826     1.0000     0.1174     0.9779     0.9245     0.0534
 24 H      0.8833     1.0000     0.1167     0.9726     0.9192     0.0534
 25 H      0.8956     1.0000     0.1044     0.9743     0.9227     0.0516
 26 H      0.8918     1.0000     0.1082     0.9769     0.9230     0.0539
 27 H      0.8811     1.0000     0.1189     0.9749     0.9241     0.0508
 28 H      0.8796     1.0000     0.1204     0.9718     0.9209     0.0509
 29 H      0.9400     1.0000     0.0600     1.0031     0.9461     0.0570
 30 C      6.2142     6.0000    -0.2142     3.9945     3.6762     0.3183
 31 C      6.2356     6.0000    -0.2356     3.9968     3.6806     0.3162
 32 C      6.2133     6.0000    -0.2133     3.9849     3.6663     0.3187
 33 C      6.2502     6.0000    -0.2502     4.0124     3.6962     0.3161
 34 C      6.1874     6.0000    -0.1874     4.0055     3.6925     0.3129
 35 H      0.8941     1.0000     0.1059     0.9780     0.9283     0.0498
 36 H      0.8881     1.0000     0.1119     0.9784     0.9277     0.0506
 37 H      0.8868     1.0000     0.1132     0.9762     0.9255     0.0507
 38 H      0.8886     1.0000     0.1114     0.9774     0.9280     0.0493
 39 H      0.8945     1.0000     0.1055     0.9733     0.9185     0.0548
 40 H      0.8840     1.0000     0.1160     0.9803     0.9316     0.0487
 41 H      0.9002     1.0000     0.0998     0.9760     0.9223     0.0537
 42 H      0.8818     1.0000     0.1182     0.9717     0.9220     0.0497
 43 H      0.8826     1.0000     0.1174     0.9826     0.9350     0.0476
 44 H      0.9001     1.0000     0.0999     0.9916     0.9411     0.0505
 45 C      6.2501     6.0000    -0.2501     4.0315     3.7109     0.3206
 46 C      6.1872     6.0000    -0.1872     4.0022     3.6892     0.3130
 47 C      6.2114     6.0000    -0.2114     3.9857     3.6720     0.3136
 48 C      6.2379     6.0000    -0.2379     3.9453     3.6292     0.3162
 49 C      6.1864     6.0000    -0.1864     3.9400     3.6272     0.3128
 50 H      0.8874     1.0000     0.1126     0.9744     0.9243     0.0501
 51 H      0.8817     1.0000     0.1183     0.9755     0.9247     0.0509
 52 H      0.8921     1.0000     0.1079     0.9789     0.9276     0.0513
 53 H      0.8894     1.0000     0.1106     0.9844     0.9350     0.0494
 54 H      0.8994     1.0000     0.1006     0.9800     0.9274     0.0526
 55 H      0.8812     1.0000     0.1188     0.9782     0.9302     0.0480
 56 H      0.8928     1.0000     0.1072     0.9780     0.9264     0.0516
 57 H      0.8991     1.0000     0.1009     0.9784     0.9268     0.0516
 58 H      0.9064     1.0000     0.0936     0.9943     0.9409     0.0534
 59 H      0.8988     1.0000     0.1012     0.9873     0.9380     0.0494
 60 C      6.2054     6.0000    -0.2054     3.9508     3.6381     0.3127
 61 C      6.2312     6.0000    -0.2312     3.9623     3.6511     0.3112
 62 C      6.2044     6.0000    -0.2044     3.9991     3.6853     0.3138
 63 C      6.2104     6.0000    -0.2104     3.9902     3.6798     0.3104
 64 C      6.2449     6.0000    -0.2449     3.9632     3.6451     0.3181
 65 H      0.8946     1.0000     0.1054     0.9803     0.9304     0.0499
 66 H      0.8885     1.0000     0.1115     0.9829     0.9348     0.0481
 67 H      0.8960     1.0000     0.1040     0.9774     0.9264     0.0510
 68 H      0.8834     1.0000     0.1166     0.9753     0.9271     0.0482
 69 H      0.8948     1.0000     0.1052     0.9846     0.9319     0.0528
 70 H      0.8910     1.0000     0.1090     0.9782     0.9275     0.0506
 71 H      0.8733     1.0000     0.1267     0.9807     0.9337     0.0469
 72 H      0.8947     1.0000     0.1053     0.9747     0.9227     0.0520
 73 H      0.8962     1.0000     0.1038     0.9828     0.9299     0.0529
 74 H      0.8862     1.0000     0.1138     0.9741     0.9244     0.0496
 75 C      6.2033     6.0000    -0.2033     3.9587     3.6458     0.3129
 76 C      6.1983     6.0000    -0.1983     3.9808     3.6689     0.3119
 77 C      6.2237     6.0000    -0.2237     4.0059     3.6908     0.3150
 78 C      6.2197     6.0000    -0.2197     4.0018     3.6890     0.3128
 79 C      6.2129     6.0000    -0.2129     3.9990     3.6781     0.3209
 80 H      0.8979     1.0000     0.1021     0.9759     0.9228     0.0531
 81 H      0.9254     1.0000     0.0746     0.9931     0.9401     0.0530
 82 H      0.8853     1.0000     0.1147     0.9710     0.9181     0.0528
 83 H      0.8891     1.0000     0.1109     0.9815     0.9323     0.0492
 84 H      0.8863     1.0000     0.1137     0.9812     0.9320     0.0493
 85 H      0.8901     1.0000     0.1099     0.9772     0.9259     0.0513
 86 H      0.8886     1.0000     0.1114     0.9838     0.9373     0.0465
 87 H      0.8925     1.0000     0.1075     0.9779     0.9281     0.0497
 88 H      0.8902     1.0000     0.1098     0.9752     0.9222     0.0531
 89 H      0.8894     1.0000     0.1106     0.9833     0.9310     0.0523

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9230 B(  0-C ,  4-C ) :   0.9010 B(  0-C ,  5-H ) :   0.9465 
B(  0-C ,  6-H ) :   0.9459 B(  1-C ,  2-C ) :   0.9037 B(  1-C ,  7-H ) :   0.9414 
B(  1-C ,  8-H ) :   0.9463 B(  2-C ,  3-C ) :   0.9247 B(  2-C ,  9-H ) :   0.9466 
B(  2-C , 10-H ) :   0.9440 B(  3-C ,  4-C ) :   0.8851 B(  3-C , 11-H ) :   0.9271 
B(  3-C , 12-H ) :   0.9433 B(  4-C , 13-H ) :   0.9356 B(  4-C , 14-H ) :   0.9432 
B( 15-C , 16-C ) :   0.9358 B( 15-C , 19-C ) :   0.9302 B( 15-C , 20-H ) :   0.9321 
B( 15-C , 21-H ) :   0.9239 B( 16-C , 17-C ) :   0.9139 B( 16-C , 22-H ) :   0.9289 
B( 16-C , 23-H ) :   0.9276 B( 17-C , 18-C ) :   0.9289 B( 17-C , 24-H ) :   0.9226 
B( 17-C , 25-H ) :   0.9425 B( 18-C , 19-C ) :   0.9170 B( 18-C , 26-H ) :   0.9239 
B( 18-C , 27-H ) :   0.9368 B( 19-C , 28-H ) :   0.9310 B( 19-C , 29-H ) :   0.9411 
B( 30-C , 31-C ) :   0.9200 B( 30-C , 34-C ) :   0.9138 B( 30-C , 35-H ) :   0.9431 
B( 30-C , 36-H ) :   0.9390 B( 31-C , 32-C ) :   0.9154 B( 31-C , 37-H ) :   0.9401 
B( 31-C , 38-H ) :   0.9425 B( 32-C , 33-C ) :   0.9223 B( 32-C , 39-H ) :   0.9319 
B( 32-C , 40-H ) :   0.9422 B( 33-C , 34-C ) :   0.9297 B( 33-C , 41-H ) :   0.9273 
B( 33-C , 42-H ) :   0.9395 B( 34-C , 43-H ) :   0.9377 B( 34-C , 44-H ) :   0.9427 
B( 45-C , 46-C ) :   0.9313 B( 45-C , 49-C ) :   0.9052 B( 45-C , 50-H ) :   0.9382 
B( 45-C , 51-H ) :   0.9396 B( 46-C , 47-C ) :   0.9294 B( 46-C , 52-H ) :   0.9330 
B( 46-C , 53-H ) :   0.9365 B( 47-C , 48-C ) :   0.9032 B( 47-C , 54-H ) :   0.9423 
B( 47-C , 55-H ) :   0.9409 B( 48-C , 49-C ) :   0.8926 B( 48-C , 56-H ) :   0.9359 
B( 48-C , 57-H ) :   0.9439 B( 49-C , 58-H ) :   0.9377 B( 49-C , 59-H ) :   0.9479 
B( 60-C , 61-C ) :   0.9080 B( 60-C , 64-C ) :   0.8930 B( 60-C , 65-H ) :   0.9382 
B( 60-C , 66-H ) :   0.9493 B( 61-C , 62-C ) :   0.9067 B( 61-C , 67-H ) :   0.9405 
B( 61-C , 68-H ) :   0.9418 B( 62-C , 63-C ) :   0.9342 B( 62-C , 69-H ) :   0.9344 
B( 62-C , 70-H ) :   0.9384 B( 63-C , 64-C ) :   0.9092 B( 63-C , 71-H ) :   0.9335 
B( 63-C , 72-H ) :   0.9331 B( 64-C , 73-H ) :   0.9432 B( 64-C , 74-H ) :   0.9401 
B( 75-C , 76-C ) :   0.9114 B( 75-C , 79-C ) :   0.9185 B( 75-C , 80-H ) :   0.9259 
B( 75-C , 81-H ) :   0.9386 B( 76-C , 77-C ) :   0.9249 B( 76-C , 82-H ) :   0.9332 
B( 76-C , 83-H ) :   0.9389 B( 77-C , 78-C ) :   0.9191 B( 77-C , 84-H ) :   0.9406 
B( 77-C , 85-H ) :   0.9413 B( 78-C , 79-C ) :   0.9260 B( 78-C , 86-H ) :   0.9521 
B( 78-C , 87-H ) :   0.9432 B( 79-C , 88-H ) :   0.9292 B( 79-C , 89-H ) :   0.9364 



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

Total time                : 1887.418 sec
Integral trafo            :   18.946 sec (  1.0%)
FC preparation            :   38.669 sec (  2.0%)
I/O of integrals          :    0.551 sec (  0.0%)
K(i,j) Operators          :  101.107 sec (  5.4%)
T(i,j) pair energies      :    8.992 sec (  0.5%)
V-calculation             :    0.127 sec (  0.0%)
V**(-1/2)                 :    0.913 sec (  0.0%)
Gamma(ia|P)               :   92.776 sec (  4.9%)
Gamma-Trafo               :    6.740 sec (  0.4%)
D(virtual)                :    2.756 sec (  0.1%)
D(internal)               :  265.437 sec ( 14.1%)
W(virtual)                :    5.509 sec (  0.3%)
W(internal)               :  520.921 sec ( 27.6%)
L(virtual)                :  104.389 sec (  5.5%)
L(internal)               :    3.360 sec (  0.2%)
G(D)                      :   24.360 sec (  1.3%)
G(Z)                      :   25.602 sec (  1.4%)
Z-Vector Solution         :   73.070 sec (  3.9%)
3-Index Derivative        :  133.867 sec (  7.1%)
2-Index Derivative        :    1.223 sec (  0.1%)
Separable Gradient (RIJ)  :   26.709 sec (  1.4%)
Separable Gradient (COSX) :  201.679 sec ( 10.7%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.264285408 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.00271033   0.02163853   0.05812505
  1:  -0.01479101  -0.02397689  -0.00431298
  2:  -0.00179632  -0.01844489  -0.03236864
  3:  -0.02037028  -0.00871475  -0.00811427
  4:   0.01184761   0.00665778   0.03851428
  5:   0.00521326   0.01893962  -0.03071558
  6:   0.01570686  -0.02631125  -0.01431818
  7:  -0.00289994  -0.00844972   0.00449693
  8:   0.00065104   0.02775218  -0.01642577
  9:   0.01156228  -0.01985241   0.02114323
 10:  -0.00007555   0.02956694   0.00586979
 11:   0.00435331   0.00203354  -0.01373221
 12:   0.00281709  -0.00999353  -0.00848509
 13:  -0.00283644   0.00828058   0.00798159
 14:  -0.00505688   0.00059128  -0.00487193
 15:   0.02976688  -0.03639918  -0.05587501
 16:  -0.02975814  -0.03798354   0.01866684
 17:  -0.01015235  -0.02325656   0.01306876
 18:  -0.03312300  -0.02723226  -0.00187236
 19:   0.01003159   0.06056833   0.01015882
 20:  -0.03052397   0.00747600   0.00111025
 21:   0.01156700   0.00759179   0.02427108
 22:   0.01225471   0.00671941   0.01145250
 23:  -0.00819061   0.02316387  -0.01188293
 24:   0.01597085   0.01924240  -0.01543790
 25:   0.01437231  -0.00292853   0.01279804
 26:   0.03047489   0.00960027  -0.00460237
 27:  -0.00489937   0.00162265  -0.01130793
 28:   0.00173258  -0.01138643   0.00727765
 29:  -0.01331574  -0.00427747   0.00175449
 30:  -0.01265728   0.02706080   0.00043878
 31:  -0.01010834   0.02050492  -0.00081853
 32:  -0.05001890  -0.03786125  -0.00450974
 33:  -0.03355602   0.01128793   0.03772458
 34:   0.03302684  -0.03568420  -0.00227793
 35:   0.01447761  -0.00649507  -0.00815281
 36:   0.00301899   0.00509702  -0.00195852
 37:  -0.01105326   0.00758625   0.00855858
 38:   0.02455386  -0.00272711   0.00835225
 39:   0.02612788   0.00697039  -0.01053459
 40:   0.01490800  -0.00463420   0.01949687
 41:   0.01057928  -0.00815432  -0.01103442
 42:   0.01693460   0.00364206  -0.01302879
 43:  -0.02478847   0.00987926  -0.00904003
 44:  -0.00164715   0.00462804  -0.01445834
 45:   0.00152387  -0.01338816   0.00142871
 46:   0.00470774   0.01521730  -0.02750528
 47:  -0.03004504  -0.03235443  -0.02748128
 48:   0.02098238   0.00767008   0.00889098
 49:   0.00043022  -0.00475513  -0.00315524
 50:   0.00482964   0.00029881  -0.00028869
 51:   0.00768419   0.00950579  -0.00381151
 52:  -0.00125135   0.01049345   0.01164886
 53:  -0.01035611  -0.00528964   0.00448084
 54:  -0.01348528   0.00634738   0.01175647
 55:  -0.00246391   0.02059781   0.02346846
 56:  -0.00826209  -0.00160689   0.00098285
 57:   0.00416932   0.00283001  -0.00861056
 58:   0.00440366  -0.01746172   0.00278108
 59:   0.01679433   0.00205827   0.00584380
 60:  -0.00889961  -0.00502631   0.03347077
 61:  -0.01692283   0.02323878  -0.04271658
 62:   0.01463235  -0.02969198  -0.00549091
 63:   0.04362044   0.01320383   0.04011883
 64:  -0.00927002   0.02208547  -0.03303323
 65:   0.00889553   0.00961580  -0.00827788
 66:   0.00280451   0.01574143  -0.03463062
 67:  -0.00830950  -0.00416748  -0.00721886
 68:   0.02695614   0.00086035   0.01774069
 69:  -0.00019239   0.00762529   0.02276712
 70:  -0.00807396  -0.01682834   0.01333298
 71:  -0.02415961  -0.02193891  -0.00569024
 72:  -0.00898950  -0.01410069  -0.00704937
 73:  -0.00481826  -0.00349199   0.01565826
 74:  -0.00807265   0.00263747   0.00006697
 75:   0.02026195  -0.02842754   0.04118306
 76:  -0.01742554  -0.00615577  -0.04490459
 77:   0.02163311   0.03974401   0.02021024
 78:  -0.02264060  -0.04859474   0.03391551
 79:   0.01841929   0.02521165  -0.00929175
 80:  -0.00616764   0.00997403  -0.01569975
 81:   0.01308042  -0.00641826   0.00330253
 82:  -0.01761176   0.01944823   0.01814471
 83:  -0.01523408  -0.02418319   0.00379618
 84:  -0.00629397  -0.00516391  -0.01519003
 85:   0.00404141  -0.00624398  -0.00599871
 86:   0.03493530   0.03376236  -0.04458824
 87:  -0.01055490   0.00973214   0.01224901
 88:  -0.01698250   0.00393545   0.01800341
 89:   0.00392939  -0.00940840  -0.01572695

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.307008
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1574.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.264285408020
-------------------------   --------------------


                            ***************************************
                            *     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  = (30.919865, 28.272457 34.280394)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.22324       0.01054       0.12955
Nuclear contribution   :     -0.41774      -0.17673      -0.08837
                        -----------------------------------------
Total Dipole Moment    :     -0.19450      -0.16619       0.04118
                        -----------------------------------------
Magnitude (a.u.)       :      0.25912
Magnitude (Debye)      :      0.65863



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003615     0.002894     0.002226 
Rotational constants in MHz :   108.360198    86.772247    66.725093 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.241519    -0.084112     0.041678 
x,y,z [Debye]:     0.613893    -0.213795     0.105937 

 

                         *** 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  = (30.919865, 28.272457 34.280394)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.22325       0.00981       0.13040
Nuclear contribution   :     -0.41774      -0.17673      -0.08837
                        -----------------------------------------
Total Dipole Moment    :     -0.19449      -0.16692       0.04204
                        -----------------------------------------
Magnitude (a.u.)       :      0.25972
Magnitude (Debye)      :      0.66016



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003615     0.002894     0.002226 
Rotational constants in MHz :   108.360198    86.772247    66.725093 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.242396    -0.083409     0.041738 
x,y,z [Debye]:     0.616123    -0.212008     0.106089 

 

                           *** 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  = (30.919865, 28.272457 34.280394)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.23809       0.02711       0.12280
Nuclear contribution   :     -0.41774      -0.17673      -0.08837
                        -----------------------------------------
Total Dipole Moment    :     -0.17964      -0.14962       0.03444
                        -----------------------------------------
Magnitude (a.u.)       :      0.23631
Magnitude (Debye)      :      0.60066



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003615     0.002894     0.002226 
Rotational constants in MHz :   108.360198    86.772247    66.725093 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.218717    -0.080681     0.038697 
x,y,z [Debye]:     0.555935    -0.205074     0.098361 

 

Timings for individual modules:

Sum of individual times         ...     2157.857 sec (=  35.964 min)
GTO integral calculation        ...        5.833 sec (=   0.097 min)   0.3 %
SCF iterations                  ...      261.053 sec (=   4.351 min)  12.1 %
MP2 module                      ...     1890.971 sec (=  31.516 min)  87.6 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 36 minutes 4 seconds 626 msec
