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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

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

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

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


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

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


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  17.44  17.04  19.55  #1
| 14>   C  16.57  17.35  18.38  #2
| 15>   C  17.19  18.66  17.74  #3
| 16>   C  18.68  18.58  18.11  #4
| 17>   C  18.85  17.5  19.24  #5
| 18>   H  17.45  15.95  19.62  #6
| 19>   H  17.02  17.45  20.47  #7
| 20>   H  15.51  17.52  18.59  #8
| 21>   H  16.52  16.46  17.68  #9
| 22>   H  16.71  19.56  18.17  #10
| 23>   H  17.04  18.86  16.66  #11
| 24>   H  19.06  19.56  18.43  #12
| 25>   H  19.25  18.23  17.22  #13
| 26>   H  19.4  17.83  20.09  #14
| 27>   H  19.42  16.68  18.9  #15
| 28>   C  15.38  15.11  24.52  #16
| 29>   C  15.69  14.68  23.1  #17
| 30>   C  17.12  15.06  22.8  #18
| 31>   C  17.78  15.31  24.11  #19
| 32>   C  16.72  15.5  25.2  #20
| 33>   H  14.91  14.34  25.12  #21
| 34>   H  14.8  16.02  24.51  #22
| 35>   H  14.84  15.17  22.48  #23
| 36>   H  15.56  13.61  22.98  #24
| 37>   H  17.22  15.92  22.16  #25
| 38>   H  17.65  14.39  22.11  #26
| 39>   H  18.37  16.26  23.99  #27
| 40>   H  18.41  14.5  24.4  #28
| 41>   H  16.67  16.55  25.45  #29
| 42>   H  16.8  14.91  26.16  #30
| 43>   C  18.43  21.03  22.41  #31
| 44>   C  17.81  19.58  22.15  #32
| 45>   C  17.74  18.79  23.44  #33
| 46>   C  17.85  19.86  24.55  #34
| 47>   C  18.54  21.11  23.94  #35
| 48>   H  17.77  21.82  22.13  #36
| 49>   H  19.45  21.11  22.02  #37
| 50>   H  18.46  18.97  21.49  #38
| 51>   H  16.87  19.61  21.69  #39
| 52>   H  18.51  18.03  23.35  #40
| 53>   H  16.7  18.39  23.47  #41
| 54>   H  18.5  19.35  25.33  #42
| 55>   H  16.89  20.05  25  #43
| 56>   H  19.62  21.24  24.21  #44
| 57>   H  18  22  24.38  #45
| 58>   C  19.14  14.77  15.46  #46
| 59>   C  20.36  14.74  14.46  #47
| 60>   C  21.66  15.08  15.25  #48
| 61>   C  21.28  15.26  16.69  #49
| 62>   C  19.75  14.85  16.87  #50
| 63>   H  18.44  13.94  15.18  #51
| 64>   H  18.64  15.73  15.28  #52
| 65>   H  20.09  15.43  13.64  #53
| 66>   H  20.36  13.73  14.15  #54
| 67>   H  22.02  16.08  14.99  #55
| 68>   H  22.37  14.31  14.92  #56
| 69>   H  21.41  16.29  17.02  #57
| 70>   H  21.97  14.72  17.36  #58
| 71>   H  19.22  15.66  17.44  #59
| 72>   H  19.62  13.85  17.25  #60
| 73>   C  13.81  20.2  18.39  #61
| 74>   C  14.61  21.11  17.45  #62
| 75>   C  13.98  20.89  15.98  #63
| 76>   C  12.67  20.11  16.16  #64
| 77>   C  12.69  19.36  17.56  #65
| 78>   H  13.42  20.86  19.15  #66
| 79>   H  14.45  19.53  18.98  #67
| 80>   H  15.73  20.92  17.49  #68
| 81>   H  14.44  22.07  17.99  #69
| 82>   H  14.72  20.31  15.39  #70
| 83>   H  13.84  21.87  15.43  #71
| 84>   H  12.55  19.39  15.42  #72
| 85>   H  11.81  20.79  16.06  #73
| 86>   H  13.07  18.34  17.42  #74
| 87>   H  11.72  19.35  18.05  #75
| 88>   C  20.49  18.35  12.57  #76
| 89>   C  19.02  18.17  12.01  #77
| 90>   C  17.98  18.49  13.25  #78
| 91>   C  18.76  19.17  14.3  #79
| 92>   C  20.32  19.14  13.85  #80
| 93>   H  21.11  18.91  11.86  #81
| 94>   H  21.06  17.41  12.67  #82
| 95>   H  18.72  17.15  11.63  #83
| 96>   H  18.76  18.88  11.25  #84
| 97>   H  17.51  17.56  13.59  #85
| 98>   H  17.14  19.06  12.88  #86
| 99>   H  18.67  18.7  15.26  #87
|100>   H  18.4  20.19  14.45  #88
|101>   H  20.91  18.69  14.7  #89
|102>   H  20.78  20.12  13.72  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     17.440000   17.040000   19.550000
  C     16.570000   17.350000   18.380000
  C     17.190000   18.660000   17.740000
  C     18.680000   18.580000   18.110000
  C     18.850000   17.500000   19.240000
  H     17.450000   15.950000   19.620000
  H     17.020000   17.450000   20.470000
  H     15.510000   17.520000   18.590000
  H     16.520000   16.460000   17.680000
  H     16.710000   19.560000   18.170000
  H     17.040000   18.860000   16.660000
  H     19.060000   19.560000   18.430000
  H     19.250000   18.230000   17.220000
  H     19.400000   17.830000   20.090000
  H     19.420000   16.680000   18.900000
  C     15.380000   15.110000   24.520000
  C     15.690000   14.680000   23.100000
  C     17.120000   15.060000   22.800000
  C     17.780000   15.310000   24.110000
  C     16.720000   15.500000   25.200000
  H     14.910000   14.340000   25.120000
  H     14.800000   16.020000   24.510000
  H     14.840000   15.170000   22.480000
  H     15.560000   13.610000   22.980000
  H     17.220000   15.920000   22.160000
  H     17.650000   14.390000   22.110000
  H     18.370000   16.260000   23.990000
  H     18.410000   14.500000   24.400000
  H     16.670000   16.550000   25.450000
  H     16.800000   14.910000   26.160000
  C     18.430000   21.030000   22.410000
  C     17.810000   19.580000   22.150000
  C     17.740000   18.790000   23.440000
  C     17.850000   19.860000   24.550000
  C     18.540000   21.110000   23.940000
  H     17.770000   21.820000   22.130000
  H     19.450000   21.110000   22.020000
  H     18.460000   18.970000   21.490000
  H     16.870000   19.610000   21.690000
  H     18.510000   18.030000   23.350000
  H     16.700000   18.390000   23.470000
  H     18.500000   19.350000   25.330000
  H     16.890000   20.050000   25.000000
  H     19.620000   21.240000   24.210000
  H     18.000000   22.000000   24.380000
  C     19.140000   14.770000   15.460000
  C     20.360000   14.740000   14.460000
  C     21.660000   15.080000   15.250000
  C     21.280000   15.260000   16.690000
  C     19.750000   14.850000   16.870000
  H     18.440000   13.940000   15.180000
  H     18.640000   15.730000   15.280000
  H     20.090000   15.430000   13.640000
  H     20.360000   13.730000   14.150000
  H     22.020000   16.080000   14.990000
  H     22.370000   14.310000   14.920000
  H     21.410000   16.290000   17.020000
  H     21.970000   14.720000   17.360000
  H     19.220000   15.660000   17.440000
  H     19.620000   13.850000   17.250000
  C     13.810000   20.200000   18.390000
  C     14.610000   21.110000   17.450000
  C     13.980000   20.890000   15.980000
  C     12.670000   20.110000   16.160000
  C     12.690000   19.360000   17.560000
  H     13.420000   20.860000   19.150000
  H     14.450000   19.530000   18.980000
  H     15.730000   20.920000   17.490000
  H     14.440000   22.070000   17.990000
  H     14.720000   20.310000   15.390000
  H     13.840000   21.870000   15.430000
  H     12.550000   19.390000   15.420000
  H     11.810000   20.790000   16.060000
  H     13.070000   18.340000   17.420000
  H     11.720000   19.350000   18.050000
  C     20.490000   18.350000   12.570000
  C     19.020000   18.170000   12.010000
  C     17.980000   18.490000   13.250000
  C     18.760000   19.170000   14.300000
  C     20.320000   19.140000   13.850000
  H     21.110000   18.910000   11.860000
  H     21.060000   17.410000   12.670000
  H     18.720000   17.150000   11.630000
  H     18.760000   18.880000   11.250000
  H     17.510000   17.560000   13.590000
  H     17.140000   19.060000   12.880000
  H     18.670000   18.700000   15.260000
  H     18.400000   20.190000   14.450000
  H     20.910000   18.690000   14.700000
  H     20.780000   20.120000   13.720000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   32.956824   32.200933   36.944146
   1 C     6.0000    0    12.011   31.312762   32.786748   34.733166
   2 C     6.0000    0    12.011   32.484392   35.262290   33.523742
   3 C     6.0000    0    12.011   35.300084   35.111112   34.222940
   4 C     6.0000    0    12.011   35.621338   33.070207   36.358331
   5 H     1.0000    0     1.008   32.975721   30.141132   37.076427
   6 H     1.0000    0     1.008   32.163139   32.975721   38.682694
   7 H     1.0000    0     1.008   29.309652   33.108002   35.130009
   8 H     1.0000    0     1.008   31.218276   31.104892   33.410358
   9 H     1.0000    0     1.008   31.577324   36.963043   34.336324
  10 H     1.0000    0     1.008   32.200933   35.640235   31.482837
  11 H     1.0000    0     1.008   36.018180   36.963043   34.827653
  12 H     1.0000    0     1.008   36.377228   34.449707   32.541084
  13 H     1.0000    0     1.008   36.660687   33.693817   37.964598
  14 H     1.0000    0     1.008   36.698482   31.520632   35.715824
  15 C     6.0000    0    12.011   29.063988   28.553762   46.336085
  16 C     6.0000    0    12.011   29.649803   27.741180   43.652674
  17 C     6.0000    0    12.011   32.352111   28.459276   43.085756
  18 C     6.0000    0    12.011   33.599331   28.931707   45.561297
  19 C     6.0000    0    12.011   31.596221   29.290755   47.621099
  20 H     1.0000    0     1.008   28.175817   27.098673   47.469920
  21 H     1.0000    0     1.008   27.967947   30.273413   46.317188
  22 H     1.0000    0     1.008   28.043536   28.667145   42.481043
  23 H     1.0000    0     1.008   29.404139   25.719173   43.425907
  24 H     1.0000    0     1.008   32.541084   30.084440   41.876331
  25 H     1.0000    0     1.008   33.353666   27.193159   41.781845
  26 H     1.0000    0     1.008   34.714269   30.726947   45.334530
  27 H     1.0000    0     1.008   34.789858   27.401029   46.109318
  28 H     1.0000    0     1.008   31.501735   31.274968   48.093530
  29 H     1.0000    0     1.008   31.747399   28.175817   49.435236
  30 C     6.0000    0    12.011   34.827653   39.740941   42.348763
  31 C     6.0000    0    12.011   33.656022   37.000838   41.857434
  32 C     6.0000    0    12.011   33.523742   35.507954   44.295181
  33 C     6.0000    0    12.011   33.731611   37.529961   46.392777
  34 C     6.0000    0    12.011   35.035523   39.892119   45.240044
  35 H     1.0000    0     1.008   33.580433   41.233824   41.819639
  36 H     1.0000    0     1.008   36.755173   39.892119   41.611769
  37 H     1.0000    0     1.008   34.884344   35.848105   40.610215
  38 H     1.0000    0     1.008   31.879680   37.057529   40.988160
  39 H     1.0000    0     1.008   34.978831   34.071762   44.125105
  40 H     1.0000    0     1.008   31.558426   34.752064   44.351872
  41 H     1.0000    0     1.008   34.959933   36.566201   47.866763
  42 H     1.0000    0     1.008   31.917474   37.889009   47.243153
  43 H     1.0000    0     1.008   37.076427   40.137783   45.750270
  44 H     1.0000    0     1.008   34.015070   41.573975   46.071523
  45 C     6.0000    0    12.011   36.169358   27.911255   29.215166
  46 C     6.0000    0    12.011   38.474824   27.854563   27.325440
  47 C     6.0000    0    12.011   40.931468   28.497070   28.818324
  48 C     6.0000    0    12.011   40.213372   28.837221   31.539529
  49 C     6.0000    0    12.011   37.322091   28.062433   31.879680
  50 H     1.0000    0     1.008   34.846550   26.342782   28.686043
  51 H     1.0000    0     1.008   35.224495   29.725392   28.875015
  52 H     1.0000    0     1.008   37.964598   29.158474   25.775864
  53 H     1.0000    0     1.008   38.474824   25.945940   26.739625
  54 H     1.0000    0     1.008   41.611769   30.386796   28.326995
  55 H     1.0000    0     1.008   42.273174   27.041981   28.194714
  56 H     1.0000    0     1.008   40.459037   30.783639   32.163139
  57 H     1.0000    0     1.008   41.517283   27.816769   32.805646
  58 H     1.0000    0     1.008   36.320536   29.593111   32.956824
  59 H     1.0000    0     1.008   37.076427   26.172707   32.597776
  60 C     6.0000    0    12.011   26.097118   38.172468   34.752064
  61 C     6.0000    0    12.011   27.608899   39.892119   32.975721
  62 C     6.0000    0    12.011   26.418371   39.476379   30.197824
  63 C     6.0000    0    12.011   23.942830   38.002393   30.537974
  64 C     6.0000    0    12.011   23.980625   36.585098   33.183591
  65 H     1.0000    0     1.008   25.360125   39.419687   36.188255
  66 H     1.0000    0     1.008   27.306543   36.906351   35.867002
  67 H     1.0000    0     1.008   29.725392   39.533071   33.051310
  68 H     1.0000    0     1.008   27.287645   41.706256   33.996173
  69 H     1.0000    0     1.008   27.816769   38.380338   29.082885
  70 H     1.0000    0     1.008   26.153810   41.328311   29.158474
  71 H     1.0000    0     1.008   23.716063   36.641790   29.139577
  72 H     1.0000    0     1.008   22.317666   39.287406   30.349002
  73 H     1.0000    0     1.008   24.698721   34.657577   32.919029
  74 H     1.0000    0     1.008   22.147590   36.566201   34.109557
  75 C     6.0000    0    12.011   38.720488   34.676475   23.753858
  76 C     6.0000    0    12.011   35.942591   34.336324   22.695611
  77 C     6.0000    0    12.011   33.977276   34.941036   25.038871
  78 C     6.0000    0    12.011   35.451262   36.226050   27.023084
  79 C     6.0000    0    12.011   38.399235   36.169358   26.172707
  80 H     1.0000    0     1.008   39.892119   35.734721   22.412152
  81 H     1.0000    0     1.008   39.797632   32.900132   23.942830
  82 H     1.0000    0     1.008   35.375673   32.408803   21.977515
  83 H     1.0000    0     1.008   35.451262   35.678029   21.259419
  84 H     1.0000    0     1.008   33.089105   33.183591   25.681378
  85 H     1.0000    0     1.008   32.389906   36.018180   24.339673
  86 H     1.0000    0     1.008   35.281187   35.337879   28.837221
  87 H     1.0000    0     1.008   34.770961   38.153571   27.306543
  88 H     1.0000    0     1.008   39.514173   35.318981   27.778974
  89 H     1.0000    0     1.008   39.268509   38.021290   25.927043

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.490603904463     0.00000000     0.00000000
 C      2   1   0     1.584329511181   105.10730090     0.00000000
 C      3   2   1     1.537335357038   103.82948115    28.00063982
 C      1   2   3     1.515189757093   108.62717453   328.62388293
 H      1   2   3     1.092291169973   105.25873772   213.26051590
 H      1   2   3     1.091283647820   111.03596011    95.53795895
 H      2   1   3     1.093892133622   116.56471532   238.99468066
 H      2   1   3     1.133401958707   110.31693774   124.09695773
 H      3   2   1     1.106932698948   110.22209360   268.28046122
 H      3   2   1     1.108557621416   119.32572297   153.53991513
 H      4   3   2     1.098726535586   111.03185739   222.38794635
 H      4   3   2     1.113328343302   108.67356461   101.71681109
 H      5   1   2     1.064847406909   114.29391608   147.96105552
 H      5   1   2     1.054940756630   109.43655800   262.42814196
 C      7   1   2     4.956581483240   129.70387802   116.20652769
 C     16   7   1     1.515717651807    45.63431169   343.89442755
 C     17  16   7     1.509735076098   107.96752870    56.13952412
 C     18  17  16     1.488018817085   106.70640429    17.18718500
 C     19  18  17     1.532253242777   109.89271094   343.42472126
 H     16   7   1     1.083420509313   158.68121881   324.70280890
 H     16   7   1     1.079166344916    76.83018063   208.00674143
 H     17  16   7     1.160603291396   103.35049885   289.48642043
 H     17  16   7     1.084527546907   111.04112265   176.64238400
 H     18  17  16     1.076661506696   114.02548014   255.08048592
 H     18  17  16     1.098134782256   115.36831224   147.92363841
 H     19  18  17     1.124722187920   106.29907306   225.00439193
 H     19  18  17     1.066348911004   111.95304116   103.46806574
 H     20  19  18     1.080509139249   108.48781495   254.48592384
 H     20  19  18     1.129645962238   119.39213088   129.83514024
 C     14   5   1     4.069803435057   125.14183889   296.84152328
 C     31  14   5     1.598280325850    44.47072055    69.50071179
 C     32  31  14     1.514298517466   110.64924756   121.04692761
 C     33  32  31     1.545671375164   104.31950711    18.52977746
 C     31  14   5     1.536033853794   126.27742847   140.36033017
 H     31  14   5     1.066817697641   125.45688940   341.99408563
 H     31  14   5     1.094942920887    68.43093877   235.46811625
 H     32  31  14     1.109143813939   111.61798120     5.36512217
 H     32  31  14     1.046947945220   113.18921858   245.49848606
 H     33  32  31     1.085633455638   105.17717752   251.86305553
 H     33  32  31     1.114674840480   104.67084560   130.99150972
 H     34  33  32     1.136221809331   102.88401725   218.67773879
 H     34  33  32     1.077125805094   111.02062477   103.83995736
 H     35  31  14     1.120803283364   108.36076425    75.81284418
 H     35  31  14     1.130176977292   113.24025024   193.08298242
 C      9   2   1     3.827388143369   132.43572839   292.99499337
 C     46   9   2     1.577751564727   154.87029055   319.58468625
 C     47  46   9     1.558749498797   108.63385588    74.33559536
 C     48  47  46     1.500133327408   107.54239626     2.16275370
 C     46   9   2     1.538375766840    73.55146170    52.25094420
 H     46   9   2     1.121293895462    92.54145181   173.87230773
 H     46   9   2     1.097269337948    52.90817419   285.63372232
 H     47  46   9     1.105169670232   105.63374442   308.85010463
 H     47  46   9     1.056503667765   101.77982617   191.42791294
 H     48  47  46     1.094166349327   110.69057716   251.94427604
 H     48  47  46     1.098134782256   103.53124485   133.05761998
 H     49  48  47     1.089357608869   111.96312740   246.92653947
 H     49  48  47     1.102995920210   111.46174843   133.65003632
 H     50  46   9     1.123343224487   108.39019316   338.42695791
 H     50  46   9     1.077636302284   103.12680271   101.54544805
 C     10   3   2     2.977918736299   128.73515020   307.88870585
 C     61  10   3     1.533525350296    64.80016913   246.22341071
 C     62  61  10     1.614372943282   105.88469917   117.36368764
 C     63  62  61     1.535219853962   107.18577146    11.82409408
 C     64  63  62     1.588363938145   109.42065523   339.04359938
 H     61  10   3     1.079490620617   122.36015908   154.02475396
 H     61  10   3     1.098453458277    48.79167652    77.43175915
 H     62  61  10     1.136705766678   113.15685901   352.82275054
 H     62  61  10     1.114495401516    97.73394113   241.57697481
 H     63  62  61     1.110000000000   107.15999959   252.07949689
 H     63  62  61     1.132475165291   111.87263787   136.24816167
 H     64  63  62     1.039422916815   111.52926790   220.14985993
 H     64  63  62     1.100908715562   110.00501927   103.02382340
 H     65  64  63     1.097451593466   109.31612530   266.66264461
 H     65  64  63     1.086784247217   112.98617046   142.55342371
 C     53  47  46     3.135490392267   143.46209914    98.09227980
 C     76  53  47     1.583319298183    84.05256357   212.11889016
 C     77  76  53     1.649727250184   107.30099823    82.40763816
 C     78  77  76     1.474211653732   106.93443854    15.00762424
 C     76  53  47     1.513737097385   100.55223233   316.03509391
 H     76  53  47     1.096403210502   140.24491696    96.56402123
 H     76  53  47     1.103856874780    40.70516537    72.62539960
 H     77  76  53     1.129070414102   117.93234328   324.09971046
 H     77  76  53     1.072054103112   113.61642871   197.47514855
 H     78  77  76     1.096083938392   109.80945333   251.56379034
 H     78  77  76     1.080462863776   109.57502412   139.42810421
 H     79  78  77     1.072660244439   113.01282605   233.25829337
 H     79  78  77     1.092016483392   110.74770946   115.77899041
 H     80  76  53     1.128317331250   111.72460691    46.42021387
 H     80  76  53     1.090366910723   108.71535674   159.60803431

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.816833153589     0.00000000     0.00000000
 C      2   1   0     2.993948882022   105.10730090     0.00000000
 C      3   2   1     2.905142800796   103.82948115    28.00063982
 C      1   2   3     2.863293681829   108.62717453   328.62388293
 H      1   2   3     2.064131169749   105.25873772   213.26051590
 H      1   2   3     2.062227228807   111.03596011    95.53795895
 H      2   1   3     2.067156552596   116.56471532   238.99468066
 H      2   1   3     2.141819301605   110.31693774   124.09695773
 H      3   2   1     2.091799649694   110.22209360   268.28046122
 H      3   2   1     2.094870308148   119.32572297   153.53991513
 H      4   3   2     2.076292248329   111.03185739   222.38794635
 H      4   3   2     2.103885665973   108.67356461   101.71681109
 H      5   1   2     2.012269973473   114.29391608   147.96105552
 H      5   1   2     1.993549117543   109.43655800   262.42814196
 C      7   1   2     9.366581563789   129.70387802   116.20652769
 C     16   7   1     2.864291258266    45.63431169   343.89442755
 C     17  16   7     2.852985828600   107.96752870    56.13952412
 C     18  17  16     2.811948046413   106.70640429    17.18718500
 C     19  18  17     2.895538996661   109.89271094   343.42472126
 H     16   7   1     2.047368050475   158.68121881   324.70280890
 H     16   7   1     2.039328844837    76.83018063   208.00674143
 H     17  16   7     2.193222370867   103.35049885   289.48642043
 H     17  16   7     2.049460048348   111.04112265   176.64238400
 H     18  17  16     2.034595386590   114.02548014   255.08048592
 H     18  17  16     2.075173996597   115.36831224   147.92363841
 H     19  18  17     2.125416911914   106.29907306   225.00439193
 H     19  18  17     2.015107405003   111.95304116   103.46806574
 H     20  19  18     2.041866358379   108.48781495   254.48592384
 H     20  19  18     2.134721496919   119.39213088   129.83514024
 C     14   5   1     7.690813911149   125.14183889   296.84152328
 C     31  14   5     3.020312101091    44.47072055    69.50071179
 C     32  31  14     2.861609483014   110.64924756   121.04692761
 C     33  32  31     2.920895592101   104.31950711    18.52977746
 C     31  14   5     2.902683316102   126.27742847   140.36033017
 H     31  14   5     2.015993283362   125.45688940   341.99408563
 H     31  14   5     2.069142252752    68.43093877   235.46811625
 H     32  31  14     2.095978051478   111.61798120     5.36512217
 H     32  31  14     1.978444892937   113.18921858   245.49848606
 H     33  32  31     2.051549912978   105.17717752   251.86305553
 H     33  32  31     2.106430176880   104.67084560   130.99150972
 H     34  33  32     2.147148047025   102.88401725   218.67773879
 H     34  33  32     2.035472783408   111.02062477   103.83995736
 H     35  31  14     2.118011255558   108.36076425    75.81284418
 H     35  31  14     2.135724969944   113.24025024   193.08298242
 C      9   2   1     7.232715399184   132.43572839   292.99499337
 C     46   9   2     2.981518364701   154.87029055   319.58468625
 C     47  46   9     2.945609664113   108.63385588    74.33559536
 C     48  47  46     2.834841153169   107.54239626     2.16275370
 C     46   9   2     2.907108890388    73.55146170    52.25094420
 H     46   9   2     2.118938378061    92.54145181   173.87230773
 H     46   9   2     2.073538543870    52.90817419   285.63372232
 H     47  46   9     2.088468008254   105.63374442   308.85010463
 H     47  46   9     1.996502591558   101.77982617   191.42791294
 H     48  47  46     2.067674745181   110.69057716   251.94427604
 H     48  47  46     2.075173996597   103.53124485   133.05761998
 H     49  48  47     2.058587542665   111.96312740   246.92653947
 H     49  48  47     2.084360216029   111.46174843   133.65003632
 H     50  46   9     2.122811048676   108.39019316   338.42695791
 H     50  46   9     2.036437483288   103.12680271   101.54544805
 C     10   3   2     5.627450860678   128.73515020   307.88870585
 C     61  10   3     2.897942931485    64.80016913   246.22341071
 C     62  61  10     3.050722740815   105.88469917   117.36368764
 C     63  62  61     2.901145079347   107.18577146    11.82409408
 C     64  63  62     3.001572844091   109.42065523   339.04359938
 H     61  10   3     2.039941637103   122.36015908   154.02475396
 H     61  10   3     2.075776207002    48.79167652    77.43175915
 H     62  61  10     2.148062593871   113.15685901   352.82275054
 H     62  61  10     2.106091086380    97.73394113   241.57697481
 H     63  62  61     2.097596008653   107.15999959   252.07949689
 H     63  62  61     2.140067915866   111.87263787   136.24816167
 H     64  63  62     1.964224650102   111.52926790   220.14985993
 H     64  63  62     2.080415970859   110.00501927   103.02382340
 H     65  64  63     2.073882956885   109.31612530   266.66264461
 H     65  64  63     2.053724593901   112.98617046   142.55342371
 C     53  47  46     5.925218136926   143.46209914    98.09227980
 C     76  53  47     2.992039856119    84.05256357   212.11889016
 C     77  76  53     3.117532698515   107.30099823    82.40763816
 C     78  77  76     2.785856288989   106.93443854    15.00762424
 C     76  53  47     2.860548552815   100.55223233   316.03509391
 H     76  53  47     2.071901800202   140.24491696    96.56402123
 H     76  53  47     2.085987184381    40.70516537    72.62539960
 H     77  76  53     2.133633868565   117.93234328   324.09971046
 H     77  76  53     2.025888655629   113.61642871   197.47514855
 H     78  77  76     2.071298463350   109.80945333   251.56379034
 H     78  77  76     2.041778910410   109.57502412   139.42810421
 H     79  78  77     2.027034096735   113.01282605   233.25829337
 H     79  78  77     2.063612087339   110.74770946   115.77899041
 H     80  76  53     2.132210748220   111.72460691    46.42021387
 H     80  76  53     2.060494846757   108.71535674   159.60803431

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     83807
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    152347
          la=0 lb=0:  29174 shell pairs
          la=1 lb=0:  26416 shell pairs
          la=1 lb=1:   6032 shell pairs
          la=2 lb=0:   9744 shell pairs
          la=2 lb=1:   4360 shell pairs
          la=2 lb=2:    814 shell pairs
          la=3 lb=0:   4425 shell pairs
          la=3 lb=1:   1988 shell pairs
          la=3 lb=2:    694 shell pairs
          la=3 lb=3:    160 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2984.530362827552 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 119.9 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            ....   2984.5303628276 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                        ... 5.722e-05
Time for diagonalization                   ...    0.275 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.231 sec
Total time needed                          ...    0.517 sec

Time for model grid setup =    0.814 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 (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.9 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46696
Total number of batches                      ...      785
Average number of points per batch           ...       59
Average number of grid points per atom       ...      519
UseSFitting                                  ... on

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

Total number of grid points                  ...    95002
Total number of batches                      ...     1524
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1056
UseSFitting                                  ... on

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

Total number of grid points                  ...   204628
Total number of batches                      ...     3242
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2274
UseSFitting                                  ... on

Time for X-Grid setup             =    4.160 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4545013798   0.000000000000 0.03446115  0.00042692  0.2205512 0.7000
  1  -1170.0733989080  -0.618897528179 0.02785174  0.00034317  0.1630571 0.7000
                               ***Turning on DIIS***
  2  -1170.4395720639  -0.366173155915 0.02054337  0.00023048  0.1209393 0.7000
  3  -1174.7359738841  -4.296401820208 0.05196003  0.00050777  0.0891012 0.0000
  4  -1170.9874580026   3.748515881434 0.00494148  0.00009019  0.0085360 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  -1171.21761581  -0.2301578074  0.000765  0.000765  0.002127  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19103969   0.0265761163  0.000295  0.000428  0.003085  0.000039
  7  -1171.19116782  -0.0001281221  0.000112  0.000248  0.001033  0.000015
  8  -1171.19118742  -0.0000196088  0.000040  0.000037  0.000344  0.000004
  9  -1171.19118868  -0.0000012543  0.000011  0.000010  0.000043  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.354075283 Eh
New exchange energy                            =   -177.354117951 Eh
Exchange energy change after final integration =     -0.000042668 Eh
Total energy after final integration           =  -1171.191231359 Eh
Final COS-X integration done in                =    43.525 sec

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

Total Energy       :        -1171.19123136 Eh          -31869.73363 eV

Components:
Nuclear Repulsion  :         2984.53036283 Eh           81213.19997 eV
Electronic Energy  :        -4155.72159419 Eh         -113082.93360 eV
One Electron Energy:        -7521.97689110 Eh         -204683.39711 eV
Two Electron Energy:         3366.25529692 Eh           91600.46351 eV
Max COSX asymmetry :            0.00000510 Eh               0.00014 eV

Virial components:
Potential Energy   :        -2341.06029805 Eh          -63703.48933 eV
Kinetic Energy     :         1169.86906669 Eh           31833.75570 eV
Virial Ratio       :            2.00113018


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

  Last Energy change         ...   -1.2594e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.1094e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0072e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.2877e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.6006e-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     -11.226830      -305.4976 
   1   2.0000     -11.223951      -305.4192 
   2   2.0000     -11.222711      -305.3855 
   3   2.0000     -11.220387      -305.3223 
   4   2.0000     -11.218416      -305.2686 
   5   2.0000     -11.218066      -305.2591 
   6   2.0000     -11.217451      -305.2423 
   7   2.0000     -11.216098      -305.2056 
   8   2.0000     -11.215976      -305.2022 
   9   2.0000     -11.215423      -305.1872 
  10   2.0000     -11.215409      -305.1868 
  11   2.0000     -11.215074      -305.1777 
  12   2.0000     -11.214460      -305.1610 
  13   2.0000     -11.212904      -305.1186 
  14   2.0000     -11.211521      -305.0810 
  15   2.0000     -11.210931      -305.0649 
  16   2.0000     -11.210900      -305.0641 
  17   2.0000     -11.210729      -305.0594 
  18   2.0000     -11.210333      -305.0487 
  19   2.0000     -11.209823      -305.0348 
  20   2.0000     -11.209187      -305.0175 
  21   2.0000     -11.208910      -305.0100 
  22   2.0000     -11.206669      -304.9490 
  23   2.0000     -11.205461      -304.9161 
  24   2.0000     -11.203937      -304.8746 
  25   2.0000     -11.203646      -304.8667 
  26   2.0000     -11.202270      -304.8293 
  27   2.0000     -11.202086      -304.8243 
  28   2.0000     -11.200187      -304.7726 
  29   2.0000     -11.199868      -304.7639 
  30   2.0000      -1.115483       -30.3538 
  31   2.0000      -1.110842       -30.2275 
  32   2.0000      -1.104935       -30.0668 
  33   2.0000      -1.101388       -29.9703 
  34   2.0000      -1.092730       -29.7347 
  35   2.0000      -1.087931       -29.6041 
  36   2.0000      -0.973260       -26.4837 
  37   2.0000      -0.970676       -26.4134 
  38   2.0000      -0.966651       -26.3039 
  39   2.0000      -0.966047       -26.2875 
  40   2.0000      -0.965418       -26.2704 
  41   2.0000      -0.962797       -26.1990 
  42   2.0000      -0.955604       -26.0033 
  43   2.0000      -0.954832       -25.9823 
  44   2.0000      -0.948906       -25.8210 
  45   2.0000      -0.947722       -25.7888 
  46   2.0000      -0.937874       -25.5209 
  47   2.0000      -0.935959       -25.4687 
  48   2.0000      -0.778806       -21.1924 
  49   2.0000      -0.776364       -21.1259 
  50   2.0000      -0.775795       -21.1104 
  51   2.0000      -0.774261       -21.0687 
  52   2.0000      -0.772146       -21.0112 
  53   2.0000      -0.770092       -20.9553 
  54   2.0000      -0.768955       -20.9243 
  55   2.0000      -0.767226       -20.8773 
  56   2.0000      -0.764270       -20.7968 
  57   2.0000      -0.758960       -20.6524 
  58   2.0000      -0.758441       -20.6382 
  59   2.0000      -0.758163       -20.6307 
  60   2.0000      -0.664878       -18.0922 
  61   2.0000      -0.658236       -17.9115 
  62   2.0000      -0.656963       -17.8769 
  63   2.0000      -0.651969       -17.7410 
  64   2.0000      -0.646729       -17.5984 
  65   2.0000      -0.641818       -17.4647 
  66   2.0000      -0.641424       -17.4540 
  67   2.0000      -0.636972       -17.3329 
  68   2.0000      -0.631616       -17.1871 
  69   2.0000      -0.626681       -17.0529 
  70   2.0000      -0.625601       -17.0235 
  71   2.0000      -0.623023       -16.9533 
  72   2.0000      -0.592838       -16.1319 
  73   2.0000      -0.586469       -15.9586 
  74   2.0000      -0.581092       -15.8123 
  75   2.0000      -0.575953       -15.6725 
  76   2.0000      -0.574003       -15.6194 
  77   2.0000      -0.571311       -15.5462 
  78   2.0000      -0.569677       -15.5017 
  79   2.0000      -0.567665       -15.4469 
  80   2.0000      -0.559837       -15.2339 
  81   2.0000      -0.559151       -15.2153 
  82   2.0000      -0.554900       -15.0996 
  83   2.0000      -0.551006       -14.9936 
  84   2.0000      -0.500771       -13.6267 
  85   2.0000      -0.492336       -13.3971 
  86   2.0000      -0.490239       -13.3401 
  87   2.0000      -0.489444       -13.3184 
  88   2.0000      -0.483581       -13.1589 
  89   2.0000      -0.481698       -13.1077 
  90   2.0000      -0.480013       -13.0618 
  91   2.0000      -0.479197       -13.0396 
  92   2.0000      -0.476128       -12.9561 
  93   2.0000      -0.472721       -12.8634 
  94   2.0000      -0.471371       -12.8267 
  95   2.0000      -0.468974       -12.7614 
  96   2.0000      -0.463747       -12.6192 
  97   2.0000      -0.461433       -12.5562 
  98   2.0000      -0.459928       -12.5153 
  99   2.0000      -0.458753       -12.4833 
 100   2.0000      -0.456917       -12.4334 
 101   2.0000      -0.456663       -12.4264 
 102   2.0000      -0.456153       -12.4125 
 103   2.0000      -0.453272       -12.3341 
 104   2.0000      -0.452821       -12.3219 
 105   2.0000      -0.452149       -12.3036 
 106   2.0000      -0.450236       -12.2516 
 107   2.0000      -0.449957       -12.2439 
 108   2.0000      -0.448149       -12.1947 
 109   2.0000      -0.446763       -12.1570 
 110   2.0000      -0.444798       -12.1036 
 111   2.0000      -0.443293       -12.0626 
 112   2.0000      -0.442140       -12.0312 
 113   2.0000      -0.438592       -11.9347 
 114   2.0000      -0.436876       -11.8880 
 115   2.0000      -0.434404       -11.8207 
 116   2.0000      -0.428334       -11.6556 
 117   2.0000      -0.427562       -11.6345 
 118   2.0000      -0.426986       -11.6189 
 119   2.0000      -0.424612       -11.5543 
 120   0.0000       0.112027         3.0484 
 121   0.0000       0.118188         3.2161 
 122   0.0000       0.129662         3.5283 
 123   0.0000       0.135205         3.6791 
 124   0.0000       0.140886         3.8337 
 125   0.0000       0.144178         3.9233 
 126   0.0000       0.148750         4.0477 
 127   0.0000       0.151069         4.1108 
 128   0.0000       0.156289         4.2528 
 129   0.0000       0.157446         4.2843 
 130   0.0000       0.160874         4.3776 
 131   0.0000       0.163000         4.4354 
 132   0.0000       0.168602         4.5879 
 133   0.0000       0.170184         4.6309 
 134   0.0000       0.174641         4.7522 
 135   0.0000       0.176525         4.8035 
 136   0.0000       0.178786         4.8650 
 137   0.0000       0.180341         4.9073 
 138   0.0000       0.184099         5.0096 
 139   0.0000       0.187384         5.0990 
 140   0.0000       0.193180         5.2567 
 141   0.0000       0.196464         5.3461 
 142   0.0000       0.198357         5.3976 
 143   0.0000       0.200390         5.4529 
 144   0.0000       0.200460         5.4548 
 145   0.0000       0.202339         5.5059 
 146   0.0000       0.205405         5.5894 
 147   0.0000       0.208130         5.6635 
 148   0.0000       0.210055         5.7159 
 149   0.0000       0.211700         5.7606 
 150   0.0000       0.214672         5.8415 
 151   0.0000       0.216167         5.8822 
 152   0.0000       0.219087         5.9617 
 153   0.0000       0.225685         6.1412 
 154   0.0000       0.228087         6.2066 
 155   0.0000       0.233399         6.3511 
 156   0.0000       0.237408         6.4602 
 157   0.0000       0.240731         6.5506 
 158   0.0000       0.244709         6.6589 
 159   0.0000       0.248681         6.7669 
 160   0.0000       0.251011         6.8304 
 161   0.0000       0.253135         6.8881 
 162   0.0000       0.257520         7.0075 
 163   0.0000       0.257764         7.0141 
 164   0.0000       0.264090         7.1862 
 165   0.0000       0.265256         7.2180 
 166   0.0000       0.268766         7.3135 
 167   0.0000       0.271693         7.3932 
 168   0.0000       0.272297         7.4096 
 169   0.0000       0.276253         7.5172 
 170   0.0000       0.278768         7.5857 
 171   0.0000       0.280832         7.6418 
 172   0.0000       0.281460         7.6589 
 173   0.0000       0.283353         7.7104 
 174   0.0000       0.285088         7.7576 
 175   0.0000       0.286493         7.7959 
 176   0.0000       0.288246         7.8436 
 177   0.0000       0.290984         7.9181 
 178   0.0000       0.292607         7.9622 
 179   0.0000       0.295452         8.0397 
 180   0.0000       0.299767         8.1571 
 181   0.0000       0.303710         8.2644 
 182   0.0000       0.303940         8.2706 
 183   0.0000       0.305816         8.3217 
 184   0.0000       0.307504         8.3676 
 185   0.0000       0.309888         8.4325 
 186   0.0000       0.313464         8.5298 
 187   0.0000       0.316865         8.6223 
 188   0.0000       0.319496         8.6939 
 189   0.0000       0.323850         8.8124 
 190   0.0000       0.326351         8.8805 
 191   0.0000       0.329858         8.9759 
 192   0.0000       0.333525         9.0757 
 193   0.0000       0.335720         9.1354 
 194   0.0000       0.339404         9.2357 
 195   0.0000       0.343421         9.3450 
 196   0.0000       0.345903         9.4125 
 197   0.0000       0.347350         9.4519 
 198   0.0000       0.354077         9.6349 
 199   0.0000       0.354797         9.6545 
 200   0.0000       0.356525         9.7015 
 201   0.0000       0.358562         9.7570 
 202   0.0000       0.360244         9.8027 
 203   0.0000       0.364764         9.9257 
 204   0.0000       0.367525        10.0009 
 205   0.0000       0.368616        10.0306 
 206   0.0000       0.370854        10.0915 
 207   0.0000       0.373349        10.1593 
 208   0.0000       0.377444        10.2708 
 209   0.0000       0.381501        10.3812 
 210   0.0000       0.382373        10.4049 
 211   0.0000       0.385562        10.4917 
 212   0.0000       0.388639        10.5754 
 213   0.0000       0.393131        10.6976 
 214   0.0000       0.395965        10.7748 
 215   0.0000       0.400890        10.9088 
 216   0.0000       0.403742        10.9864 
 217   0.0000       0.404806        11.0153 
 218   0.0000       0.408063        11.1040 
 219   0.0000       0.411382        11.1943 
 220   0.0000       0.412358        11.2208 
 221   0.0000       0.418159        11.3787 
 222   0.0000       0.421278        11.4636 
 223   0.0000       0.422414        11.4945 
 224   0.0000       0.424589        11.5537 
 225   0.0000       0.428936        11.6719 
 226   0.0000       0.429927        11.6989 
 227   0.0000       0.434146        11.8137 
 228   0.0000       0.437752        11.9118 
 229   0.0000       0.439715        11.9653 
 230   0.0000       0.444703        12.1010 
 231   0.0000       0.451956        12.2983 
 232   0.0000       0.452157        12.3038 
 233   0.0000       0.454071        12.3559 
 234   0.0000       0.463075        12.6009 
 235   0.0000       0.468790        12.7564 
 236   0.0000       0.476285        12.9604 
 237   0.0000       0.479135        13.0379 
 238   0.0000       0.481365        13.0986 
 239   0.0000       0.486708        13.2440 
 240   0.0000       0.489870        13.3301 
 241   0.0000       0.497376        13.5343 
 242   0.0000       0.506143        13.7728 
 243   0.0000       0.509461        13.8631 
 244   0.0000       0.512485        13.9454 
 245   0.0000       0.516187        14.0462 
 246   0.0000       0.517493        14.0817 
 247   0.0000       0.518789        14.1170 
 248   0.0000       0.523979        14.2582 
 249   0.0000       0.528184        14.3726 
 250   0.0000       0.531745        14.4695 
 251   0.0000       0.534975        14.5574 
 252   0.0000       0.537457        14.6249 
 253   0.0000       0.538169        14.6443 
 254   0.0000       0.541322        14.7301 
 255   0.0000       0.541898        14.7458 
 256   0.0000       0.545498        14.8438 
 257   0.0000       0.547644        14.9022 
 258   0.0000       0.552155        15.0249 
 259   0.0000       0.553710        15.0672 
 260   0.0000       0.556083        15.1318 
 261   0.0000       0.558605        15.2004 
 262   0.0000       0.558883        15.2080 
 263   0.0000       0.560647        15.2560 
 264   0.0000       0.566632        15.4188 
 265   0.0000       0.567278        15.4364 
 266   0.0000       0.571588        15.5537 
 267   0.0000       0.574837        15.6421 
 268   0.0000       0.575957        15.6726 
 269   0.0000       0.576956        15.6998 
 270   0.0000       0.578511        15.7421 
 271   0.0000       0.582601        15.8534 
 272   0.0000       0.583968        15.8906 
 273   0.0000       0.584216        15.8973 
 274   0.0000       0.586495        15.9593 
 275   0.0000       0.588231        16.0066 
 276   0.0000       0.590677        16.0731 
 277   0.0000       0.593546        16.1512 
 278   0.0000       0.593833        16.1590 
 279   0.0000       0.595254        16.1977 
 280   0.0000       0.597035        16.2462 
 281   0.0000       0.598463        16.2850 
 282   0.0000       0.600874        16.3506 
 283   0.0000       0.603582        16.4243 
 284   0.0000       0.605284        16.4706 
 285   0.0000       0.606171        16.4948 
 286   0.0000       0.609038        16.5728 
 287   0.0000       0.609902        16.5963 
 288   0.0000       0.611974        16.6527 
 289   0.0000       0.612344        16.6627 
 290   0.0000       0.614994        16.7348 
 291   0.0000       0.618077        16.8187 
 292   0.0000       0.620245        16.8777 
 293   0.0000       0.621826        16.9207 
 294   0.0000       0.624763        17.0007 
 295   0.0000       0.627495        17.0750 
 296   0.0000       0.629089        17.1184 
 297   0.0000       0.630642        17.1606 
 298   0.0000       0.631342        17.1797 
 299   0.0000       0.634478        17.2650 
 300   0.0000       0.637539        17.3483 
 301   0.0000       0.639380        17.3984 
 302   0.0000       0.641625        17.4595 
 303   0.0000       0.643087        17.4993 
 304   0.0000       0.650940        17.7130 
 305   0.0000       0.651550        17.7296 
 306   0.0000       0.652891        17.7661 
 307   0.0000       0.654202        17.8017 
 308   0.0000       0.658895        17.9295 
 309   0.0000       0.660506        17.9733 
 310   0.0000       0.663116        18.0443 
 311   0.0000       0.667771        18.1710 
 312   0.0000       0.669314        18.2130 
 313   0.0000       0.672705        18.3052 
 314   0.0000       0.675622        18.3846 
 315   0.0000       0.681613        18.5476 
 316   0.0000       0.682829        18.5807 
 317   0.0000       0.685093        18.6423 
 318   0.0000       0.686154        18.6712 
 319   0.0000       0.689006        18.7488 
 320   0.0000       0.690254        18.7828 
 321   0.0000       0.691933        18.8284 
 322   0.0000       0.695152        18.9160 
 323   0.0000       0.696141        18.9429 
 324   0.0000       0.699335        19.0299 
 325   0.0000       0.702459        19.1149 
 326   0.0000       0.704267        19.1641 
 327   0.0000       0.704745        19.1771 
 328   0.0000       0.709477        19.3059 
 329   0.0000       0.711765        19.3681 
 330   0.0000       0.712896        19.3989 
 331   0.0000       0.716231        19.4896 
 332   0.0000       0.717191        19.5158 
 333   0.0000       0.722213        19.6524 
 334   0.0000       0.723095        19.6764 
 335   0.0000       0.727966        19.8090 
 336   0.0000       0.730176        19.8691 
 337   0.0000       0.732943        19.9444 
 338   0.0000       0.734601        19.9895 
 339   0.0000       0.739976        20.1358 
 340   0.0000       0.740309        20.1448 
 341   0.0000       0.743663        20.2361 
 342   0.0000       0.745581        20.2883 
 343   0.0000       0.749169        20.3859 
 344   0.0000       0.757319        20.6077 
 345   0.0000       0.758413        20.6375 
 346   0.0000       0.764867        20.8131 
 347   0.0000       0.768407        20.9094 
 348   0.0000       0.769705        20.9447 
 349   0.0000       0.772426        21.0188 
 350   0.0000       0.776017        21.1165 
 351   0.0000       0.782150        21.2834 
 352   0.0000       0.786578        21.4039 
 353   0.0000       0.787514        21.4294 
 354   0.0000       0.795947        21.6588 
 355   0.0000       0.799828        21.7644 
 356   0.0000       0.803670        21.8690 
 357   0.0000       0.809386        22.0245 
 358   0.0000       0.822144        22.3717 
 359   0.0000       0.823680        22.4135 
 360   0.0000       0.828828        22.5536 
 361   0.0000       0.830693        22.6043 
 362   0.0000       0.835788        22.7429 
 363   0.0000       0.837179        22.7808 
 364   0.0000       0.842146        22.9160 
 365   0.0000       0.842913        22.9368 
 366   0.0000       0.846747        23.0411 
 367   0.0000       0.852789        23.2056 
 368   0.0000       0.859758        23.3952 
 369   0.0000       0.863213        23.4892 
 370   0.0000       0.865429        23.5495 
 371   0.0000       0.871758        23.7217 
 372   0.0000       0.873509        23.7694 
 373   0.0000       0.878408        23.9027 
 374   0.0000       0.883593        24.0438 
 375   0.0000       0.890240        24.2247 
 376   0.0000       0.891184        24.2504 
 377   0.0000       0.894665        24.3451 
 378   0.0000       0.902625        24.5617 
 379   0.0000       0.904028        24.5998 
 380   0.0000       0.906764        24.6743 
 381   0.0000       0.910194        24.7676 
 382   0.0000       0.914111        24.8742 
 383   0.0000       0.923096        25.1187 
 384   0.0000       0.942568        25.6486 
 385   0.0000       0.944166        25.6921 
 386   0.0000       0.948344        25.8057 
 387   0.0000       0.950185        25.8558 
 388   0.0000       0.952215        25.9111 
 389   0.0000       0.969648        26.3855 
 390   0.0000       0.976336        26.5674 
 391   0.0000       0.980342        26.6765 
 392   0.0000       0.991536        26.9811 
 393   0.0000       0.995568        27.0908 
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 968   0.0000       3.614950        98.3678 
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 1008   0.0000       3.766377       102.4883 
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 1020   0.0000       3.809832       103.6708 
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 1023   0.0000       3.821566       103.9901 
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 1047   0.0000       3.956121       107.6515 
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 1054   0.0000       4.000255       108.8525 
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 1056   0.0000       4.008621       109.0801 
 1057   0.0000       4.011430       109.1566 
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 1061   0.0000       4.030265       109.6691 
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 1063   0.0000       4.043653       110.0334 
 1064   0.0000       4.052254       110.2674 
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 1066   0.0000       4.071253       110.7844 
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 1068   0.0000       4.092050       111.3503 
 1069   0.0000       4.100660       111.5846 
 1070   0.0000       4.106735       111.7499 
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 1074   0.0000       4.132468       112.4502 
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 1077   0.0000       4.146025       112.8191 
 1078   0.0000       4.147778       112.8668 
 1079   0.0000       4.153566       113.0243 
 1080   0.0000       4.158684       113.1636 
 1081   0.0000       4.172251       113.5327 
 1082   0.0000       4.173335       113.5622 
 1083   0.0000       4.178621       113.7061 
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 1085   0.0000       4.196025       114.1796 
 1086   0.0000       4.196502       114.1926 
 1087   0.0000       4.202511       114.3561 
 1088   0.0000       4.208669       114.5237 
 1089   0.0000       4.210979       114.5866 
 1090   0.0000       4.213547       114.6564 
 1091   0.0000       4.216152       114.7273 
 1092   0.0000       4.220793       114.8536 
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 1096   0.0000       4.237032       115.2955 
 1097   0.0000       4.239378       115.3593 
 1098   0.0000       4.241403       115.4145 
 1099   0.0000       4.247641       115.5842 
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 1105   0.0000       4.268047       116.1395 
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 1107   0.0000       4.274600       116.3178 
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 1110   0.0000       4.289528       116.7240 
 1111   0.0000       4.293490       116.8318 
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 1118   0.0000       4.333156       117.9112 
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 1122   0.0000       4.352167       118.4285 
 1123   0.0000       4.356461       118.5453 
 1124   0.0000       4.366196       118.8102 
 1125   0.0000       4.372368       118.9782 
 1126   0.0000       4.380058       119.1874 
 1127   0.0000       4.384942       119.3203 
 1128   0.0000       4.390520       119.4721 
 1129   0.0000       4.394103       119.5696 
 1130   0.0000       4.398773       119.6967 
 1131   0.0000       4.401326       119.7662 
 1132   0.0000       4.406359       119.9031 
 1133   0.0000       4.415306       120.1466 
 1134   0.0000       4.430482       120.5595 
 1135   0.0000       4.434765       120.6761 
 1136   0.0000       4.448635       121.0535 
 1137   0.0000       4.453299       121.1804 
 1138   0.0000       4.458278       121.3159 
 1139   0.0000       4.461332       121.3990 
 1140   0.0000       4.479925       121.9050 
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 1147   0.0000       4.507866       122.6653 
 1148   0.0000       4.518972       122.9675 
 1149   0.0000       4.524142       123.1082 
 1150   0.0000       4.532220       123.3280 
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 1153   0.0000       4.542797       123.6158 
 1154   0.0000       4.546202       123.7085 
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 1157   0.0000       4.563915       124.1904 
 1158   0.0000       4.565352       124.2295 
 1159   0.0000       4.576875       124.5431 
 1160   0.0000       4.586703       124.8105 
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 1163   0.0000       4.602095       125.2294 
 1164   0.0000       4.607809       125.3849 
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 1167   0.0000       4.628300       125.9424 
 1168   0.0000       4.633869       126.0940 
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 1177   0.0000       4.691898       127.6730 
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 1180   0.0000       4.713383       128.2577 
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 1182   0.0000       4.743179       129.0685 
 1183   0.0000       4.749916       129.2518 
 1184   0.0000       4.753267       129.3430 
 1185   0.0000       4.756417       129.4287 
 1186   0.0000       4.763736       129.6278 
 1187   0.0000       4.763904       129.6324 
 1188   0.0000       4.767576       129.7323 
 1189   0.0000       4.774936       129.9326 
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 1193   0.0000       4.804139       130.7273 
 1194   0.0000       4.809093       130.8621 
 1195   0.0000       4.822932       131.2387 
 1196   0.0000       4.828706       131.3958 
 1197   0.0000       4.836584       131.6101 
 1198   0.0000       4.848118       131.9240 
 1199   0.0000       4.849672       131.9663 
 1200   0.0000       4.851642       132.0199 
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 1202   0.0000       4.884287       132.9082 
 1203   0.0000       4.899381       133.3189 
 1204   0.0000       4.908476       133.5664 
 1205   0.0000       4.912590       133.6784 
 1206   0.0000       4.952637       134.7681 
 1207   0.0000       4.958538       134.9287 
 1208   0.0000       4.988580       135.7462 
 1209   0.0000       4.999686       136.0484 
 1210   0.0000       5.003966       136.1648 
 1211   0.0000       5.028978       136.8455 
 1212   0.0000       5.035602       137.0257 
 1213   0.0000       5.039487       137.1314 
 1214   0.0000       5.072478       138.0292 
 1215   0.0000       5.079208       138.2123 
 1216   0.0000       5.090098       138.5086 
 1217   0.0000       5.104660       138.9049 
 1218   0.0000       5.109256       139.0299 
 1219   0.0000       5.114630       139.1762 
 1220   0.0000       5.128953       139.5659 
 1221   0.0000       5.148608       140.1007 
 1222   0.0000       5.151931       140.1912 
 1223   0.0000       5.162330       140.4741 
 1224   0.0000       5.167833       140.6239 
 1225   0.0000       5.168238       140.6349 
 1226   0.0000       5.179444       140.9398 
 1227   0.0000       5.194866       141.3595 
 1228   0.0000       5.199148       141.4760 
 1229   0.0000       5.223625       142.1421 
 1230   0.0000       5.239857       142.5838 
 1231   0.0000       5.244152       142.7006 
 1232   0.0000       5.254546       142.9835 
 1233   0.0000       5.268061       143.3512 
 1234   0.0000       5.274317       143.5215 
 1235   0.0000       5.280739       143.6962 
 1236   0.0000       5.285123       143.8155 
 1237   0.0000       5.291051       143.9768 
 1238   0.0000       5.300058       144.2219 
 1239   0.0000       5.305282       144.3641 
 1240   0.0000       5.310864       144.5160 
 1241   0.0000       5.315572       144.6441 
 1242   0.0000       5.320100       144.7673 
 1243   0.0000       5.328026       144.9830 
 1244   0.0000       5.340786       145.3302 
 1245   0.0000       5.345101       145.4476 
 1246   0.0000       5.348228       145.5327 
 1247   0.0000       5.355932       145.7423 
 1248   0.0000       5.366146       146.0203 
 1249   0.0000       5.374348       146.2435 
 1250   0.0000       5.385213       146.5391 
 1251   0.0000       5.388674       146.6333 
 1252   0.0000       5.392730       146.7437 
 1253   0.0000       5.400418       146.9528 
 1254   0.0000       5.401129       146.9722 
 1255   0.0000       5.408786       147.1806 
 1256   0.0000       5.427545       147.6910 
 1257   0.0000       5.470641       148.8637 
 1258   0.0000       5.484879       149.2512 
 1259   0.0000       5.491900       149.4422 
 1260   0.0000      23.276545       633.3870 
 1261   0.0000      23.283678       633.5811 
 1262   0.0000      23.297574       633.9592 
 1263   0.0000      23.308178       634.2478 
 1264   0.0000      23.321123       634.6000 
 1265   0.0000      23.422551       637.3600 
 1266   0.0000      23.494989       639.3312 
 1267   0.0000      23.523937       640.1189 
 1268   0.0000      23.541907       640.6079 
 1269   0.0000      23.556835       641.0141 
 1270   0.0000      23.558301       641.0540 
 1271   0.0000      23.572575       641.4424 
 1272   0.0000      23.586813       641.8298 
 1273   0.0000      23.596679       642.0983 
 1274   0.0000      23.604726       642.3173 
 1275   0.0000      23.613995       642.5695 
 1276   0.0000      23.618178       642.6833 
 1277   0.0000      23.630105       643.0078 
 1278   0.0000      23.639548       643.2648 
 1279   0.0000      23.659136       643.7978 
 1280   0.0000      23.663308       643.9114 
 1281   0.0000      23.666548       643.9995 
 1282   0.0000      23.677472       644.2968 
 1283   0.0000      23.678443       644.3232 
 1284   0.0000      23.709995       645.1818 
 1285   0.0000      23.739526       645.9854 
 1286   0.0000      23.742746       646.0730 
 1287   0.0000      23.769137       646.7911 
 1288   0.0000      23.823026       648.2575 
 1289   0.0000      23.837378       648.6480 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.144711
   1 C :   -0.196234
   2 C :   -0.202402
   3 C :   -0.146233
   4 C :   -0.169881
   5 H :    0.077981
   6 H :    0.096566
   7 H :    0.091694
   8 H :    0.098917
   9 H :    0.065037
  10 H :    0.096833
  11 H :    0.091620
  12 H :    0.074534
  13 H :    0.100264
  14 H :    0.096986
  15 C :   -0.148099
  16 C :   -0.163364
  17 C :   -0.159258
  18 C :   -0.076456
  19 C :   -0.208206
  20 H :    0.082378
  21 H :    0.072974
  22 H :    0.079971
  23 H :    0.080678
  24 H :    0.042073
  25 H :    0.082589
  26 H :    0.053370
  27 H :    0.084040
  28 H :    0.079021
  29 H :    0.091148
  30 C :   -0.131230
  31 C :   -0.147408
  32 C :   -0.171605
  33 C :   -0.144445
  34 C :   -0.182947
  35 H :    0.087223
  36 H :    0.086920
  37 H :    0.024623
  38 H :    0.084913
  39 H :    0.078069
  40 H :    0.065930
  41 H :    0.078866
  42 H :    0.094631
  43 H :    0.088281
  44 H :    0.079483
  45 C :   -0.205584
  46 C :   -0.151307
  47 C :   -0.155201
  48 C :   -0.223345
  49 C :   -0.051692
  50 H :    0.096185
  51 H :    0.063636
  52 H :    0.082523
  53 H :    0.072809
  54 H :    0.074791
  55 H :    0.103051
  56 H :    0.094941
  57 H :    0.089345
  58 H :    0.010149
  59 H :    0.086312
  60 C :   -0.190051
  61 C :   -0.194146
  62 C :   -0.172090
  63 C :   -0.147290
  64 C :   -0.166422
  65 H :    0.086576
  66 H :    0.076326
  67 H :    0.091056
  68 H :    0.092123
  69 H :    0.085874
  70 H :    0.093365
  71 H :    0.080446
  72 H :    0.085690
  73 H :    0.085707
  74 H :    0.096303
  75 C :   -0.175051
  76 C :   -0.174737
  77 C :   -0.210932
  78 C :   -0.086581
  79 C :   -0.190723
  80 H :    0.088700
  81 H :    0.100147
  82 H :    0.091163
  83 H :    0.093611
  84 H :    0.087634
  85 H :    0.087283
  86 H :    0.027182
  87 H :    0.085737
  88 H :    0.077666
  89 H :    0.093686
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.262725
   1 C :   -0.242273
   2 C :   -0.240570
   3 C :   -0.232238
   4 C :   -0.235857
   5 H :    0.130780
   6 H :    0.123346
   7 H :    0.117965
   8 H :    0.126295
   9 H :    0.122228
  10 H :    0.119111
  11 H :    0.121496
  12 H :    0.120034
  13 H :    0.110099
  14 H :    0.112922
  15 C :   -0.243306
  16 C :   -0.247838
  17 C :   -0.262875
  18 C :   -0.248079
  19 C :   -0.234577
  20 H :    0.118902
  21 H :    0.120358
  22 H :    0.132754
  23 H :    0.121903
  24 H :    0.122872
  25 H :    0.124807
  26 H :    0.129801
  27 H :    0.119870
  28 H :    0.117773
  29 H :    0.123172
  30 C :   -0.223794
  31 C :   -0.243830
  32 C :   -0.257785
  33 C :   -0.241739
  34 C :   -0.248982
  35 H :    0.118013
  36 H :    0.122914
  37 H :    0.127466
  38 H :    0.108780
  39 H :    0.121729
  40 H :    0.131687
  41 H :    0.130234
  42 H :    0.117969
  43 H :    0.122825
  44 H :    0.124429
  45 C :   -0.249087
  46 C :   -0.233062
  47 C :   -0.250663
  48 C :   -0.242288
  49 C :   -0.235153
  50 H :    0.120866
  51 H :    0.117721
  52 H :    0.121726
  53 H :    0.113613
  54 H :    0.127842
  55 H :    0.125630
  56 H :    0.119837
  57 H :    0.121755
  58 H :    0.129584
  59 H :    0.120388
  60 C :   -0.248313
  61 C :   -0.247108
  62 C :   -0.232942
  63 C :   -0.242833
  64 C :   -0.208795
  65 H :    0.113529
  66 H :    0.112169
  67 H :    0.119805
  68 H :    0.125813
  69 H :    0.121747
  70 H :    0.123526
  71 H :    0.109689
  72 H :    0.121290
  73 H :    0.117460
  74 H :    0.114034
  75 C :   -0.253144
  76 C :   -0.210238
  77 C :   -0.245867
  78 C :   -0.245840
  79 C :   -0.229607
  80 H :    0.121759
  81 H :    0.119019
  82 H :    0.119439
  83 H :    0.112099
  84 H :    0.115907
  85 H :    0.115069
  86 H :    0.116207
  87 H :    0.122233
  88 H :    0.120957
  89 H :    0.118157

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.754851  s :     2.754851
      pz      :     1.018097  p :     3.029654
      px      :     1.011996
      py      :     0.999561
      dz2     :     0.093618  d :     0.432669
      dxz     :     0.110164
      dyz     :     0.055306
      dx2y2   :     0.109257
      dxy     :     0.064325
      f0      :     0.005654  f :     0.045551
      f+1     :     0.007655
      f-1     :     0.006031
      f+2     :     0.005680
      f-2     :     0.007976
      f+3     :     0.004721
      f-3     :     0.007833
  1 C s       :     2.776068  s :     2.776068
      pz      :     1.017264  p :     3.015155
      px      :     1.004478
      py      :     0.993413
      dz2     :     0.076619  d :     0.410596
      dxz     :     0.059354
      dyz     :     0.113962
      dx2y2   :     0.112127
      dxy     :     0.048534
      f0      :     0.007183  f :     0.040454
      f+1     :     0.005412
      f-1     :     0.004765
      f+2     :     0.006343
      f-2     :     0.005701
      f+3     :     0.005884
      f-3     :     0.005164
  2 C s       :     2.784071  s :     2.784071
      pz      :     1.017858  p :     3.033895
      px      :     1.013169
      py      :     1.002868
      dz2     :     0.084279  d :     0.385077
      dxz     :     0.062057
      dyz     :     0.056275
      dx2y2   :     0.088316
      dxy     :     0.094150
      f0      :     0.004698  f :     0.037527
      f+1     :     0.003063
      f-1     :     0.002764
      f+2     :     0.007726
      f-2     :     0.005888
      f+3     :     0.005974
      f-3     :     0.007415
  3 C s       :     2.780684  s :     2.780684
      pz      :     1.004714  p :     3.023687
      px      :     1.010439
      py      :     1.008535
      dz2     :     0.068548  d :     0.388979
      dxz     :     0.097550
      dyz     :     0.060465
      dx2y2   :     0.080711
      dxy     :     0.081704
      f0      :     0.004210  f :     0.038888
      f+1     :     0.006984
      f-1     :     0.004612
      f+2     :     0.005523
      f-2     :     0.005242
      f+3     :     0.005829
      f-3     :     0.006487
  4 C s       :     2.760131  s :     2.760131
      pz      :     1.015033  p :     3.040406
      px      :     1.008274
      py      :     1.017099
      dz2     :     0.066752  d :     0.394460
      dxz     :     0.094252
      dyz     :     0.067350
      dx2y2   :     0.069232
      dxy     :     0.096873
      f0      :     0.004940  f :     0.040860
      f+1     :     0.006836
      f-1     :     0.004688
      f+2     :     0.005097
      f-2     :     0.005661
      f+3     :     0.008804
      f-3     :     0.004834
  5 H s       :     0.811841  s :     0.811841
      pz      :     0.012217  p :     0.057378
      px      :     0.012503
      py      :     0.032659
  6 H s       :     0.817976  s :     0.817976
      pz      :     0.027688  p :     0.058678
      px      :     0.015123
      py      :     0.015867
  7 H s       :     0.823068  s :     0.823068
      pz      :     0.012959  p :     0.058967
      px      :     0.032680
      py      :     0.013328
  8 H s       :     0.821282  s :     0.821282
      pz      :     0.018205  p :     0.052422
      px      :     0.010902
      py      :     0.023315
  9 H s       :     0.817903  s :     0.817903
      pz      :     0.016419  p :     0.059869
      px      :     0.016049
      py      :     0.027402
 10 H s       :     0.822812  s :     0.822812
      pz      :     0.033827  p :     0.058077
      px      :     0.011775
      py      :     0.012475
 11 H s       :     0.820618  s :     0.820618
      pz      :     0.013972  p :     0.057885
      px      :     0.014300
      py      :     0.029613
 12 H s       :     0.824145  s :     0.824145
      pz      :     0.025452  p :     0.055821
      px      :     0.016774
      py      :     0.013595
 13 H s       :     0.826109  s :     0.826109
      pz      :     0.028002  p :     0.063792
      px      :     0.019109
      py      :     0.016681
 14 H s       :     0.819818  s :     0.819818
      pz      :     0.018090  p :     0.067260
      px      :     0.020382
      py      :     0.028789
 15 C s       :     2.769496  s :     2.769496
      pz      :     1.008912  p :     3.024536
      px      :     1.001206
      py      :     1.014417
      dz2     :     0.096687  d :     0.406609
      dxz     :     0.098160
      dyz     :     0.076190
      dx2y2   :     0.044040
      dxy     :     0.091531
      f0      :     0.007201  f :     0.042665
      f+1     :     0.010328
      f-1     :     0.004851
      f+2     :     0.006742
      f-2     :     0.004619
      f+3     :     0.006488
      f-3     :     0.002435
 16 C s       :     2.770539  s :     2.770539
      pz      :     1.006883  p :     3.014172
      px      :     0.995628
      py      :     1.011662
      dz2     :     0.087259  d :     0.419793
      dxz     :     0.117766
      dyz     :     0.055549
      dx2y2   :     0.097986
      dxy     :     0.061233
      f0      :     0.007778  f :     0.043334
      f+1     :     0.007303
      f-1     :     0.006555
      f+2     :     0.004319
      f-2     :     0.006801
      f+3     :     0.004013
      f-3     :     0.006565
 17 C s       :     2.750527  s :     2.750527
      pz      :     0.998563  p :     3.033504
      px      :     1.007240
      py      :     1.027701
      dz2     :     0.070332  d :     0.433607
      dxz     :     0.108585
      dyz     :     0.114530
      dx2y2   :     0.070293
      dxy     :     0.069867
      f0      :     0.010086  f :     0.045236
      f+1     :     0.007118
      f-1     :     0.004188
      f+2     :     0.007233
      f-2     :     0.006639
      f+3     :     0.005111
      f-3     :     0.004860
 18 C s       :     2.759099  s :     2.759099
      pz      :     1.011805  p :     3.020940
      px      :     1.002829
      py      :     1.006307
      dz2     :     0.116169  d :     0.423214
      dxz     :     0.103341
      dyz     :     0.070670
      dx2y2   :     0.030786
      dxy     :     0.102247
      f0      :     0.008350  f :     0.044825
      f+1     :     0.007943
      f-1     :     0.007810
      f+2     :     0.007952
      f-2     :     0.005905
      f+3     :     0.005470
      f-3     :     0.001395
 19 C s       :     2.778557  s :     2.778557
      pz      :     0.996846  p :     3.022444
      px      :     1.007226
      py      :     1.018372
      dz2     :     0.083344  d :     0.392510
      dxz     :     0.087906
      dyz     :     0.070682
      dx2y2   :     0.091751
      dxy     :     0.058826
      f0      :     0.005096  f :     0.041066
      f+1     :     0.009371
      f-1     :     0.004458
      f+2     :     0.004971
      f-2     :     0.006078
      f+3     :     0.003154
      f-3     :     0.007938
 20 H s       :     0.821577  s :     0.821577
      pz      :     0.019261  p :     0.059521
      px      :     0.016780
      py      :     0.023481
 21 H s       :     0.819492  s :     0.819492
      pz      :     0.012722  p :     0.060151
      px      :     0.019152
      py      :     0.028277
 22 H s       :     0.819308  s :     0.819308
      pz      :     0.014959  p :     0.047938
      px      :     0.019868
      py      :     0.013110
 23 H s       :     0.818802  s :     0.818802
      pz      :     0.013108  p :     0.059294
      px      :     0.012603
      py      :     0.033583
 24 H s       :     0.814683  s :     0.814683
      pz      :     0.020631  p :     0.062445
      px      :     0.013210
      py      :     0.028604
 25 H s       :     0.817056  s :     0.817056
      pz      :     0.019985  p :     0.058136
      px      :     0.015988
      py      :     0.022163
 26 H s       :     0.815479  s :     0.815479
      pz      :     0.010991  p :     0.054720
      px      :     0.015855
      py      :     0.027873
 27 H s       :     0.818161  s :     0.818161
      pz      :     0.015100  p :     0.061969
      px      :     0.020776
      py      :     0.026093
 28 H s       :     0.821615  s :     0.821615
      pz      :     0.013500  p :     0.060612
      px      :     0.013536
      py      :     0.033575
 29 H s       :     0.823806  s :     0.823806
      pz      :     0.025677  p :     0.053022
      px      :     0.010630
      py      :     0.016715
 30 C s       :     2.785136  s :     2.785136
      pz      :     1.016592  p :     3.033024
      px      :     1.018909
      py      :     0.997523
      dz2     :     0.088646  d :     0.367333
      dxz     :     0.073105
      dyz     :     0.077218
      dx2y2   :     0.063007
      dxy     :     0.065357
      f0      :     0.007767  f :     0.038301
      f+1     :     0.006252
      f-1     :     0.008902
      f+2     :     0.004128
      f-2     :     0.002886
      f+3     :     0.004702
      f-3     :     0.003664
 31 C s       :     2.775171  s :     2.775171
      pz      :     1.013067  p :     3.030476
      px      :     1.025994
      py      :     0.991416
      dz2     :     0.070420  d :     0.397944
      dxz     :     0.086384
      dyz     :     0.101752
      dx2y2   :     0.073096
      dxy     :     0.066290
      f0      :     0.009381  f :     0.040238
      f+1     :     0.002876
      f-1     :     0.006228
      f+2     :     0.005026
      f-2     :     0.007815
      f+3     :     0.004533
      f-3     :     0.004380
 32 C s       :     2.774824  s :     2.774824
      pz      :     1.019803  p :     3.032757
      px      :     1.003107
      py      :     1.009846
      dz2     :     0.115759  d :     0.406632
      dxz     :     0.057430
      dyz     :     0.097656
      dx2y2   :     0.038076
      dxy     :     0.097711
      f0      :     0.007039  f :     0.043572
      f+1     :     0.008564
      f-1     :     0.007989
      f+2     :     0.008011
      f-2     :     0.005638
      f+3     :     0.002674
      f-3     :     0.003657
 33 C s       :     2.784453  s :     2.784453
      pz      :     1.000417  p :     3.023374
      px      :     1.020816
      py      :     1.002141
      dz2     :     0.065890  d :     0.394601
      dxz     :     0.077368
      dyz     :     0.100198
      dx2y2   :     0.082237
      dxy     :     0.068908
      f0      :     0.006890  f :     0.039312
      f+1     :     0.002543
      f-1     :     0.008539
      f+2     :     0.004465
      f-2     :     0.006985
      f+3     :     0.003994
      f-3     :     0.005897
 34 C s       :     2.789096  s :     2.789096
      pz      :     1.010730  p :     3.020483
      px      :     1.012004
      py      :     0.997748
      dz2     :     0.096719  d :     0.399459
      dxz     :     0.074062
      dyz     :     0.100724
      dx2y2   :     0.072978
      dxy     :     0.054976
      f0      :     0.005847  f :     0.039945
      f+1     :     0.007790
      f-1     :     0.009178
      f+2     :     0.004050
      f-2     :     0.005533
      f+3     :     0.004862
      f-3     :     0.002685
 35 H s       :     0.818391  s :     0.818391
      pz      :     0.015744  p :     0.063596
      px      :     0.022057
      py      :     0.025794
 36 H s       :     0.818724  s :     0.818724
      pz      :     0.014905  p :     0.058362
      px      :     0.031734
      py      :     0.011722
 37 H s       :     0.815190  s :     0.815190
      pz      :     0.019668  p :     0.057344
      px      :     0.019196
      py      :     0.018480
 38 H s       :     0.824286  s :     0.824286
      pz      :     0.019760  p :     0.066934
      px      :     0.032549
      py      :     0.014625
 39 H s       :     0.817240  s :     0.817240
      pz      :     0.013217  p :     0.061031
      px      :     0.023811
      py      :     0.024003
 40 H s       :     0.813172  s :     0.813172
      pz      :     0.012461  p :     0.055141
      px      :     0.029691
      py      :     0.012990
 41 H s       :     0.817545  s :     0.817545
      pz      :     0.019789  p :     0.052221
      px      :     0.017200
      py      :     0.015233
 42 H s       :     0.820583  s :     0.820583
      pz      :     0.017488  p :     0.061448
      px      :     0.031209
      py      :     0.012750
 43 H s       :     0.822748  s :     0.822748
      pz      :     0.012015  p :     0.054427
      px      :     0.031304
      py      :     0.011108
 44 H s       :     0.822799  s :     0.822799
      pz      :     0.013646  p :     0.052772
      px      :     0.015746
      py      :     0.023380
 45 C s       :     2.790077  s :     2.790077
      pz      :     1.009891  p :     3.027503
      px      :     1.000797
      py      :     1.016815
      dz2     :     0.102197  d :     0.392047
      dxz     :     0.097324
      dyz     :     0.063354
      dx2y2   :     0.031213
      dxy     :     0.097958
      f0      :     0.005685  f :     0.039460
      f+1     :     0.007897
      f-1     :     0.007392
      f+2     :     0.006895
      f-2     :     0.005668
      f+3     :     0.004367
      f-3     :     0.001556
 46 C s       :     2.784152  s :     2.784152
      pz      :     1.006199  p :     3.029167
      px      :     0.995324
      py      :     1.027644
      dz2     :     0.064280  d :     0.381470
      dxz     :     0.093656
      dyz     :     0.071391
      dx2y2   :     0.094447
      dxy     :     0.057696
      f0      :     0.004767  f :     0.038273
      f+1     :     0.009805
      f-1     :     0.002676
      f+2     :     0.004818
      f-2     :     0.005243
      f+3     :     0.003419
      f-3     :     0.007544
 47 C s       :     2.771483  s :     2.771483
      pz      :     1.020355  p :     3.035433
      px      :     1.003014
      py      :     1.012064
      dz2     :     0.100587  d :     0.401572
      dxz     :     0.101415
      dyz     :     0.071253
      dx2y2   :     0.044630
      dxy     :     0.083687
      f0      :     0.006141  f :     0.042174
      f+1     :     0.009799
      f-1     :     0.007232
      f+2     :     0.006507
      f-2     :     0.005235
      f+3     :     0.004480
      f-3     :     0.002781
 48 C s       :     2.777749  s :     2.777749
      pz      :     1.015362  p :     3.025021
      px      :     0.986746
      py      :     1.022913
      dz2     :     0.082915  d :     0.399607
      dxz     :     0.108932
      dyz     :     0.078600
      dx2y2   :     0.077393
      dxy     :     0.051767
      f0      :     0.007979  f :     0.039911
      f+1     :     0.007529
      f-1     :     0.006241
      f+2     :     0.004022
      f-2     :     0.006078
      f+3     :     0.003217
      f-3     :     0.004845
 49 C s       :     2.788968  s :     2.788968
      pz      :     1.021290  p :     3.031904
      px      :     0.990151
      py      :     1.020463
      dz2     :     0.070998  d :     0.376436
      dxz     :     0.090821
      dyz     :     0.078524
      dx2y2   :     0.074668
      dxy     :     0.061424
      f0      :     0.009066  f :     0.037845
      f+1     :     0.006696
      f-1     :     0.003563
      f+2     :     0.004333
      f-2     :     0.005106
      f+3     :     0.004127
      f-3     :     0.004953
 50 H s       :     0.824191  s :     0.824191
      pz      :     0.012134  p :     0.054943
      px      :     0.019655
      py      :     0.023154
 51 H s       :     0.824110  s :     0.824110
      pz      :     0.013341  p :     0.058170
      px      :     0.016120
      py      :     0.028708
 52 H s       :     0.820565  s :     0.820565
      pz      :     0.023986  p :     0.057709
      px      :     0.013354
      py      :     0.020370
 53 H s       :     0.820963  s :     0.820963
      pz      :     0.016636  p :     0.065425
      px      :     0.014818
      py      :     0.033970
 54 H s       :     0.813813  s :     0.813813
      pz      :     0.014113  p :     0.058345
      px      :     0.013988
      py      :     0.030244
 55 H s       :     0.816338  s :     0.816338
      pz      :     0.013605  p :     0.058032
      px      :     0.021199
      py      :     0.023228
 56 H s       :     0.821048  s :     0.821048
      pz      :     0.013998  p :     0.059115
      px      :     0.012868
      py      :     0.032249
 57 H s       :     0.820964  s :     0.820964
      pz      :     0.019279  p :     0.057280
      px      :     0.020012
      py      :     0.017990
 58 H s       :     0.812938  s :     0.812938
      pz      :     0.017698  p :     0.057478
      px      :     0.015919
      py      :     0.023861
 59 H s       :     0.817391  s :     0.817391
      pz      :     0.016594  p :     0.062221
      px      :     0.013202
      py      :     0.032425
 60 C s       :     2.790266  s :     2.790266
      pz      :     1.002056  p :     3.035676
      px      :     1.012724
      py      :     1.020896
      dz2     :     0.055419  d :     0.385431
      dxz     :     0.089512
      dyz     :     0.103671
      dx2y2   :     0.054264
      dxy     :     0.082565
      f0      :     0.005084  f :     0.036941
      f+1     :     0.005419
      f-1     :     0.005998
      f+2     :     0.005026
      f-2     :     0.005349
      f+3     :     0.005736
      f-3     :     0.004329
 61 C s       :     2.801986  s :     2.801986
      pz      :     0.994801  p :     3.033814
      px      :     1.008751
      py      :     1.030261
      dz2     :     0.090706  d :     0.374475
      dxz     :     0.069448
      dyz     :     0.089176
      dx2y2   :     0.095205
      dxy     :     0.029940
      f0      :     0.005221  f :     0.036834
      f+1     :     0.007487
      f-1     :     0.005202
      f+2     :     0.006607
      f-2     :     0.006402
      f+3     :     0.003086
      f-3     :     0.002828
 62 C s       :     2.800852  s :     2.800852
      pz      :     0.987747  p :     3.023307
      px      :     1.016961
      py      :     1.018599
      dz2     :     0.059585  d :     0.373313
      dxz     :     0.093183
      dyz     :     0.082899
      dx2y2   :     0.069418
      dxy     :     0.068228
      f0      :     0.007839  f :     0.035471
      f+1     :     0.005039
      f-1     :     0.003211
      f+2     :     0.003990
      f-2     :     0.005691
      f+3     :     0.005890
      f-3     :     0.003811
 63 C s       :     2.778214  s :     2.778214
      pz      :     1.003925  p :     3.038806
      px      :     1.013179
      py      :     1.021702
      dz2     :     0.080798  d :     0.388040
      dxz     :     0.059674
      dyz     :     0.094520
      dx2y2   :     0.057797
      dxy     :     0.095250
      f0      :     0.005603  f :     0.037773
      f+1     :     0.006605
      f-1     :     0.004690
      f+2     :     0.006554
      f-2     :     0.004102
      f+3     :     0.005136
      f-3     :     0.005082
 64 C s       :     2.805828  s :     2.805828
      pz      :     0.997679  p :     3.029099
      px      :     1.013952
      py      :     1.017468
      dz2     :     0.076487  d :     0.341201
      dxz     :     0.080036
      dyz     :     0.062472
      dx2y2   :     0.077656
      dxy     :     0.044549
      f0      :     0.006360  f :     0.032668
      f+1     :     0.003755
      f-1     :     0.006012
      f+2     :     0.004617
      f-2     :     0.005139
      f+3     :     0.004451
      f-3     :     0.002334
 65 H s       :     0.824871  s :     0.824871
      pz      :     0.023721  p :     0.061599
      px      :     0.016021
      py      :     0.021858
 66 H s       :     0.828658  s :     0.828658
      pz      :     0.018466  p :     0.059173
      px      :     0.019968
      py      :     0.020739
 67 H s       :     0.824508  s :     0.824508
      pz      :     0.010018  p :     0.055687
      px      :     0.033536
      py      :     0.012134
 68 H s       :     0.817010  s :     0.817010
      pz      :     0.017428  p :     0.057177
      px      :     0.012288
      py      :     0.027461
 69 H s       :     0.821706  s :     0.821706
      pz      :     0.017441  p :     0.056547
      px      :     0.021256
      py      :     0.017851
 70 H s       :     0.823225  s :     0.823225
      pz      :     0.015356  p :     0.053249
      px      :     0.010369
      py      :     0.027524
 71 H s       :     0.822287  s :     0.822287
      pz      :     0.026360  p :     0.068024
      px      :     0.015497
      py      :     0.026167
 72 H s       :     0.821546  s :     0.821546
      pz      :     0.012265  p :     0.057164
      px      :     0.024557
      py      :     0.020342
 73 H s       :     0.823478  s :     0.823478
      pz      :     0.012568  p :     0.059062
      px      :     0.015072
      py      :     0.031422
 74 H s       :     0.824970  s :     0.824970
      pz      :     0.017398  p :     0.060996
      px      :     0.031408
      py      :     0.012190
 75 C s       :     2.780879  s :     2.780879
      pz      :     1.021978  p :     3.042036
      px      :     0.989442
      py      :     1.030615
      dz2     :     0.081748  d :     0.390941
      dxz     :     0.096605
      dyz     :     0.066974
      dx2y2   :     0.058976
      dxy     :     0.086638
      f0      :     0.006507  f :     0.039287
      f+1     :     0.007773
      f-1     :     0.004296
      f+2     :     0.005392
      f-2     :     0.006200
      f+3     :     0.005738
      f-3     :     0.003382
 76 C s       :     2.811377  s :     2.811377
      pz      :     1.004246  p :     3.022967
      px      :     0.984800
      py      :     1.033921
      dz2     :     0.048883  d :     0.344155
      dxz     :     0.089889
      dyz     :     0.073627
      dx2y2   :     0.074652
      dxy     :     0.057105
      f0      :     0.004292  f :     0.031739
      f+1     :     0.006772
      f-1     :     0.002624
      f+2     :     0.004395
      f-2     :     0.005250
      f+3     :     0.003145
      f-3     :     0.005261
 77 C s       :     2.781029  s :     2.781029
      pz      :     1.008246  p :     3.033439
      px      :     0.994887
      py      :     1.030306
      dz2     :     0.084739  d :     0.392143
      dxz     :     0.096837
      dyz     :     0.070115
      dx2y2   :     0.052162
      dxy     :     0.088291
      f0      :     0.008504  f :     0.039256
      f+1     :     0.005992
      f-1     :     0.003648
      f+2     :     0.007820
      f-2     :     0.005362
      f+3     :     0.003689
      f-3     :     0.004243
 78 C s       :     2.772835  s :     2.772835
      pz      :     1.022127  p :     3.038479
      px      :     0.986936
      py      :     1.029415
      dz2     :     0.102978  d :     0.394277
      dxz     :     0.073224
      dyz     :     0.060486
      dx2y2   :     0.091802
      dxy     :     0.065787
      f0      :     0.005069  f :     0.040249
      f+1     :     0.005975
      f-1     :     0.006715
      f+2     :     0.007391
      f-2     :     0.004721
      f+3     :     0.005752
      f-3     :     0.004626
 79 C s       :     2.791270  s :     2.791270
      pz      :     1.011126  p :     3.020192
      px      :     0.977732
      py      :     1.031334
      dz2     :     0.084307  d :     0.381178
      dxz     :     0.102037
      dyz     :     0.058277
      dx2y2   :     0.066520
      dxy     :     0.070037
      f0      :     0.005526  f :     0.036967
      f+1     :     0.007773
      f-1     :     0.005045
      f+2     :     0.004426
      f-2     :     0.005936
      f+3     :     0.004879
      f-3     :     0.003383
 80 H s       :     0.820075  s :     0.820075
      pz      :     0.021052  p :     0.058166
      px      :     0.018441
      py      :     0.018673
 81 H s       :     0.823217  s :     0.823217
      pz      :     0.011767  p :     0.057763
      px      :     0.017376
      py      :     0.028620
 82 H s       :     0.825906  s :     0.825906
      pz      :     0.013488  p :     0.054655
      px      :     0.011949
      py      :     0.029218
 83 H s       :     0.823821  s :     0.823821
      pz      :     0.025309  p :     0.064080
      px      :     0.014631
      py      :     0.024140
 84 H s       :     0.825676  s :     0.825676
      pz      :     0.014248  p :     0.058417
      px      :     0.016044
      py      :     0.028126
 85 H s       :     0.823940  s :     0.823940
      pz      :     0.015557  p :     0.060990
      px      :     0.025717
      py      :     0.019717
 86 H s       :     0.820448  s :     0.820448
      pz      :     0.031534  p :     0.063345
      px      :     0.013441
      py      :     0.018369
 87 H s       :     0.819099  s :     0.819099
      pz      :     0.012961  p :     0.058668
      px      :     0.014513
      py      :     0.031193
 88 H s       :     0.825709  s :     0.825709
      pz      :     0.022310  p :     0.053334
      px      :     0.016419
      py      :     0.014605
 89 H s       :     0.822039  s :     0.822039
      pz      :     0.013015  p :     0.059804
      px      :     0.016521
      py      :     0.030268


                      *****************************
                      * 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      6.1447     6.0000    -0.1447     3.8389     3.8389    -0.0000
  1 C      6.1962     6.0000    -0.1962     3.9183     3.9183    -0.0000
  2 C      6.2024     6.0000    -0.2024     3.8723     3.8723    -0.0000
  3 C      6.1462     6.0000    -0.1462     3.8856     3.8856    -0.0000
  4 C      6.1699     6.0000    -0.1699     3.8956     3.8956    -0.0000
  5 H      0.9220     1.0000     0.0780     0.9779     0.9779    -0.0000
  6 H      0.9034     1.0000     0.0966     0.9599     0.9599    -0.0000
  7 H      0.9083     1.0000     0.0917     0.9721     0.9721    -0.0000
  8 H      0.9011     1.0000     0.0989     0.9692     0.9692     0.0000
  9 H      0.9350     1.0000     0.0650     0.9763     0.9763    -0.0000
 10 H      0.9032     1.0000     0.0968     0.9722     0.9722    -0.0000
 11 H      0.9084     1.0000     0.0916     0.9754     0.9754     0.0000
 12 H      0.9255     1.0000     0.0745     0.9744     0.9744     0.0000
 13 H      0.8997     1.0000     0.1003     0.9717     0.9717     0.0000
 14 H      0.9030     1.0000     0.0970     0.9645     0.9645    -0.0000
 15 C      6.1481     6.0000    -0.1481     3.8862     3.8862    -0.0000
 16 C      6.1634     6.0000    -0.1634     3.8987     3.8987    -0.0000
 17 C      6.1593     6.0000    -0.1593     3.8747     3.8747    -0.0000
 18 C      6.0765     6.0000    -0.0765     3.9021     3.9021    -0.0000
 19 C      6.2082     6.0000    -0.2082     3.9123     3.9123     0.0000
 20 H      0.9176     1.0000     0.0824     0.9761     0.9761    -0.0000
 21 H      0.9270     1.0000     0.0730     0.9745     0.9745    -0.0000
 22 H      0.9200     1.0000     0.0800     0.9726     0.9726     0.0000
 23 H      0.9193     1.0000     0.0807     0.9770     0.9770    -0.0000
 24 H      0.9579     1.0000     0.0421     0.9881     0.9881    -0.0000
 25 H      0.9174     1.0000     0.0826     0.9780     0.9780    -0.0000
 26 H      0.9466     1.0000     0.0534     0.9749     0.9749    -0.0000
 27 H      0.9160     1.0000     0.0840     0.9741     0.9741    -0.0000
 28 H      0.9210     1.0000     0.0790     0.9741     0.9741     0.0000
 29 H      0.9089     1.0000     0.0911     0.9734     0.9734    -0.0000
 30 C      6.1312     6.0000    -0.1312     3.9227     3.9227     0.0000
 31 C      6.1474     6.0000    -0.1474     3.8939     3.8939     0.0000
 32 C      6.1716     6.0000    -0.1716     3.8818     3.8818     0.0000
 33 C      6.1444     6.0000    -0.1444     3.8813     3.8813    -0.0000
 34 C      6.1829     6.0000    -0.1829     3.9071     3.9071     0.0000
 35 H      0.9128     1.0000     0.0872     0.9832     0.9832     0.0000
 36 H      0.9131     1.0000     0.0869     0.9775     0.9775     0.0000
 37 H      0.9754     1.0000     0.0246     0.9992     0.9992     0.0000
 38 H      0.9151     1.0000     0.0849     0.9745     0.9745     0.0000
 39 H      0.9219     1.0000     0.0781     0.9690     0.9690     0.0000
 40 H      0.9341     1.0000     0.0659     0.9825     0.9825     0.0000
 41 H      0.9211     1.0000     0.0789     0.9783     0.9783     0.0000
 42 H      0.9054     1.0000     0.0946     0.9752     0.9752    -0.0000
 43 H      0.9117     1.0000     0.0883     0.9729     0.9729     0.0000
 44 H      0.9205     1.0000     0.0795     0.9760     0.9760     0.0000
 45 C      6.2056     6.0000    -0.2056     3.8882     3.8882     0.0000
 46 C      6.1513     6.0000    -0.1513     3.8835     3.8835     0.0000
 47 C      6.1552     6.0000    -0.1552     3.8788     3.8788     0.0000
 48 C      6.2233     6.0000    -0.2233     3.9250     3.9250     0.0000
 49 C      6.0517     6.0000    -0.0517     3.8593     3.8593     0.0000
 50 H      0.9038     1.0000     0.0962     0.9765     0.9765     0.0000
 51 H      0.9364     1.0000     0.0636     0.9754     0.9754    -0.0000
 52 H      0.9175     1.0000     0.0825     0.9789     0.9789    -0.0000
 53 H      0.9272     1.0000     0.0728     0.9847     0.9847    -0.0000
 54 H      0.9252     1.0000     0.0748     0.9782     0.9782     0.0000
 55 H      0.8969     1.0000     0.1031     0.9706     0.9706     0.0000
 56 H      0.9051     1.0000     0.0949     0.9663     0.9663     0.0000
 57 H      0.9107     1.0000     0.0893     0.9787     0.9787     0.0000
 58 H      0.9899     1.0000     0.0101     1.0278     1.0278    -0.0000
 59 H      0.9137     1.0000     0.0863     0.9784     0.9784     0.0000
 60 C      6.1901     6.0000    -0.1901     3.8445     3.8445     0.0000
 61 C      6.1941     6.0000    -0.1941     3.8590     3.8590     0.0000
 62 C      6.1721     6.0000    -0.1721     3.8987     3.8987    -0.0000
 63 C      6.1473     6.0000    -0.1473     3.8866     3.8866    -0.0000
 64 C      6.1664     6.0000    -0.1664     3.9018     3.9018     0.0000
 65 H      0.9134     1.0000     0.0866     0.9711     0.9711    -0.0000
 66 H      0.9237     1.0000     0.0763     0.9721     0.9721     0.0000
 67 H      0.9089     1.0000     0.0911     0.9661     0.9661     0.0000
 68 H      0.9079     1.0000     0.0921     0.9695     0.9695     0.0000
 69 H      0.9141     1.0000     0.0859     0.9765     0.9765    -0.0000
 70 H      0.9066     1.0000     0.0934     0.9753     0.9753     0.0000
 71 H      0.9196     1.0000     0.0804     0.9793     0.9793    -0.0000
 72 H      0.9143     1.0000     0.0857     0.9737     0.9737    -0.0000
 73 H      0.9143     1.0000     0.0857     0.9766     0.9766     0.0000
 74 H      0.9037     1.0000     0.0963     0.9792     0.9792    -0.0000
 75 C      6.1751     6.0000    -0.1751     3.8807     3.8807    -0.0000
 76 C      6.1747     6.0000    -0.1747     3.8753     3.8753    -0.0000
 77 C      6.2109     6.0000    -0.2109     3.8907     3.8907     0.0000
 78 C      6.0866     6.0000    -0.0866     3.8278     3.8278     0.0000
 79 C      6.1907     6.0000    -0.1907     3.9029     3.9029    -0.0000
 80 H      0.9113     1.0000     0.0887     0.9762     0.9762    -0.0000
 81 H      0.8999     1.0000     0.1001     0.9702     0.9702    -0.0000
 82 H      0.9088     1.0000     0.0912     0.9758     0.9758    -0.0000
 83 H      0.9064     1.0000     0.0936     0.9762     0.9762    -0.0000
 84 H      0.9124     1.0000     0.0876     0.9682     0.9682     0.0000
 85 H      0.9127     1.0000     0.0873     0.9749     0.9749     0.0000
 86 H      0.9728     1.0000     0.0272     1.0046     1.0046     0.0000
 87 H      0.9143     1.0000     0.0857     0.9767     0.9767     0.0000
 88 H      0.9223     1.0000     0.0777     0.9730     0.9730    -0.0000
 89 H      0.9063     1.0000     0.0937     0.9744     0.9744    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9712 B(  0-C ,  4-C ) :   0.9565 B(  0-C ,  5-H ) :   0.9933 
B(  0-C ,  6-H ) :   0.9801 B(  1-C ,  2-C ) :   0.9789 B(  1-C ,  7-H ) :   0.9949 
B(  1-C ,  8-H ) :   0.9960 B(  2-C ,  3-C ) :   0.9692 B(  2-C ,  9-H ) :   0.9858 
B(  2-C , 10-H ) :   0.9924 B(  3-C ,  4-C ) :   0.9750 B(  3-C , 11-H ) :   0.9828 
B(  3-C , 12-H ) :   1.0025 B(  4-C , 13-H ) :   0.9868 B(  4-C , 14-H ) :   0.9988 
B( 15-C , 16-C ) :   0.9759 B( 15-C , 19-C ) :   0.9685 B( 15-C , 20-H ) :   0.9893 
B( 15-C , 21-H ) :   0.9968 B( 16-C , 17-C ) :   0.9602 B( 16-C , 22-H ) :   0.9895 
B( 16-C , 23-H ) :   0.9932 B( 17-C , 18-C ) :   0.9673 B( 17-C , 24-H ) :   0.9938 
B( 17-C , 25-H ) :   0.9954 B( 18-C , 19-C ) :   0.9732 B( 18-C , 26-H ) :   0.9967 
B( 18-C , 27-H ) :   0.9886 B( 19-C , 28-H ) :   0.9975 B( 19-C , 29-H ) :   0.9861 
B( 30-C , 31-C ) :   0.9731 B( 30-C , 34-C ) :   0.9826 B( 30-C , 35-H ) :   0.9928 
B( 30-C , 36-H ) :   0.9884 B( 31-C , 32-C ) :   0.9701 B( 31-C , 37-H ) :   1.0006 
B( 31-C , 38-H ) :   0.9972 B( 32-C , 33-C ) :   0.9662 B( 32-C , 39-H ) :   0.9897 
B( 32-C , 40-H ) :   0.9844 B( 33-C , 34-C ) :   0.9760 B( 33-C , 41-H ) :   0.9894 
B( 33-C , 42-H ) :   0.9886 B( 34-C , 43-H ) :   0.9903 B( 34-C , 44-H ) :   0.9960 
B( 45-C , 46-C ) :   0.9609 B( 45-C , 49-C ) :   0.9663 B( 45-C , 50-H ) :   0.9852 
B( 45-C , 51-H ) :   1.0015 B( 46-C , 47-C ) :   0.9693 B( 46-C , 52-H ) :   0.9871 
B( 46-C , 53-H ) :   0.9969 B( 47-C , 48-C ) :   0.9619 B( 47-C , 54-H ) :   0.9932 
B( 47-C , 55-H ) :   0.9870 B( 48-C , 49-C ) :   0.9733 B( 48-C , 56-H ) :   0.9993 
B( 48-C , 57-H ) :   0.9880 B( 49-C , 58-H ) :   0.9927 B( 49-C , 59-H ) :   0.9811 
B( 60-C , 61-C ) :   0.9380 B( 60-C , 64-C ) :   0.9677 B( 60-C , 65-H ) :   0.9991 
B( 60-C , 66-H ) :   0.9939 B( 61-C , 62-C ) :   0.9683 B( 61-C , 67-H ) :   0.9880 
B( 61-C , 68-H ) :   0.9936 B( 62-C , 63-C ) :   0.9728 B( 62-C , 69-H ) :   0.9921 
B( 62-C , 70-H ) :   0.9876 B( 63-C , 64-C ) :   0.9738 B( 63-C , 71-H ) :   0.9944 
B( 63-C , 72-H ) :   0.9867 B( 64-C , 73-H ) :   0.9895 B( 64-C , 74-H ) :   0.9860 
B( 75-C , 76-C ) :   0.9681 B( 75-C , 79-C ) :   0.9670 B( 75-C , 80-H ) :   0.9937 
B( 75-C , 81-H ) :   0.9866 B( 76-C , 77-C ) :   0.9677 B( 76-C , 82-H ) :   0.9872 
B( 76-C , 83-H ) :   0.9921 B( 77-C , 78-C ) :   0.9554 B( 77-C , 84-H ) :   0.9960 
B( 77-C , 85-H ) :   0.9917 B( 78-C , 79-C ) :   0.9562 B( 78-C , 86-H ) :   0.9944 
B( 78-C , 87-H ) :   0.9930 B( 79-C , 88-H ) :   0.9984 B( 79-C , 89-H ) :   0.9953 


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

Total SCF time: 0 days 0 hours 4 min 1 sec 

Total time                  ....     241.427 sec
Sum of individual times     ....     237.479 sec  ( 98.4%)

Fock matrix formation       ....     223.892 sec  ( 92.7%)
  Split-RI-J                ....      20.909 sec  (  9.3% of F)
  Chain of spheres X        ....     202.020 sec  ( 90.2% of F)
Diagonalization             ....       2.071 sec  (  0.9%)
Density matrix formation    ....       0.320 sec  (  0.1%)
Population analysis         ....       0.532 sec  (  0.2%)
Initial guess               ....       2.048 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.706 sec  (  0.7%)
SOSCF solution              ....       1.936 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 294.2 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.125 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.857 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 (    1.752 sec)
  Aux angular momentum 1               ... done (    2.748 sec)
  Aux angular momentum 2               ... done (    2.852 sec)
  Aux angular momentum 3               ... done (    1.922 sec)
  Aux angular momentum 4               ... done (    0.813 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.492 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.872 sec

IA-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.866 sec

  Phase 2 completed in     8.406 sec
RI-Integral transformation completed in    18.908 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 =  1247.969 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.079757318 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                  ...    24067
Total number of batches                      ...      416
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4105.0 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6571e-01 (  10.1 sec)
     CP-SCF ITERATION   1:   3.5281e-02 (  10.2 sec)
     CP-SCF ITERATION   2:   8.0668e-03 (  10.3 sec)
     CP-SCF ITERATION   3:   1.6303e-03 (  10.4 sec)
     CP-SCF ITERATION   4:   4.8611e-04 (  10.4 sec)
     CP-SCF ITERATION   5:   9.6152e-05 (  10.3 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

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

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

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

Starting the three-index derivative integrals:

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

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

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

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


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

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

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

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

Total number of grid points                  ...   402520
Total number of batches                      ...     6331
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4472
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 :   -0.153899
   1 C :   -0.204498
   2 C :   -0.209438
   3 C :   -0.154573
   4 C :   -0.178598
   5 H :    0.082605
   6 H :    0.100792
   7 H :    0.095726
   8 H :    0.102876
   9 H :    0.068581
  10 H :    0.101078
  11 H :    0.095745
  12 H :    0.078646
  13 H :    0.104841
  14 H :    0.101441
  15 C :   -0.155508
  16 C :   -0.171220
  17 C :   -0.165923
  18 C :   -0.085416
  19 C :   -0.216331
  20 H :    0.086248
  21 H :    0.076823
  22 H :    0.083794
  23 H :    0.084482
  24 H :    0.045271
  25 H :    0.086660
  26 H :    0.057464
  27 H :    0.088256
  28 H :    0.083010
  29 H :    0.094991
  30 C :   -0.139241
  31 C :   -0.155504
  32 C :   -0.178822
  33 C :   -0.152305
  34 C :   -0.190758
  35 H :    0.091048
  36 H :    0.090796
  37 H :    0.028382
  38 H :    0.089140
  39 H :    0.082082
  40 H :    0.070333
  41 H :    0.082619
  42 H :    0.098451
  43 H :    0.092084
  44 H :    0.083278
  45 C :   -0.212637
  46 C :   -0.159675
  47 C :   -0.162275
  48 C :   -0.231093
  49 C :   -0.059549
  50 H :    0.100069
  51 H :    0.067359
  52 H :    0.086440
  53 H :    0.076761
  54 H :    0.078515
  55 H :    0.106870
  56 H :    0.098781
  57 H :    0.093155
  58 H :    0.013680
  59 H :    0.090305
  60 C :   -0.198424
  61 C :   -0.201762
  62 C :   -0.179358
  63 C :   -0.154708
  64 C :   -0.173502
  65 H :    0.090683
  66 H :    0.080042
  67 H :    0.094827
  68 H :    0.095935
  69 H :    0.089478
  70 H :    0.097137
  71 H :    0.084393
  72 H :    0.089389
  73 H :    0.089319
  74 H :    0.100032
  75 C :   -0.182553
  76 C :   -0.182432
  77 C :   -0.218534
  78 C :   -0.093415
  79 C :   -0.198568
  80 H :    0.092750
  81 H :    0.103760
  82 H :    0.094808
  83 H :    0.097377
  84 H :    0.091334
  85 H :    0.091194
  86 H :    0.029939
  87 H :    0.089736
  88 H :    0.081402
  89 H :    0.097503
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.265625
   1 C :   -0.245893
   2 C :   -0.244311
   3 C :   -0.235939
   4 C :   -0.239222
   5 H :    0.132394
   6 H :    0.125012
   7 H :    0.119726
   8 H :    0.128049
   9 H :    0.123903
  10 H :    0.120995
  11 H :    0.123359
  12 H :    0.121696
  13 H :    0.111842
  14 H :    0.114525
  15 C :   -0.246566
  16 C :   -0.251331
  17 C :   -0.265733
  18 C :   -0.251103
  19 C :   -0.238454
  20 H :    0.120637
  21 H :    0.121961
  22 H :    0.134423
  23 H :    0.123571
  24 H :    0.124281
  25 H :    0.126468
  26 H :    0.131287
  27 H :    0.121545
  28 H :    0.119440
  29 H :    0.124972
  30 C :   -0.227320
  31 C :   -0.247135
  32 C :   -0.261069
  33 C :   -0.245279
  34 C :   -0.252647
  35 H :    0.119816
  36 H :    0.124702
  37 H :    0.129096
  38 H :    0.110546
  39 H :    0.123437
  40 H :    0.133449
  41 H :    0.131946
  42 H :    0.119800
  43 H :    0.124608
  44 H :    0.126194
  45 C :   -0.252722
  46 C :   -0.236650
  47 C :   -0.253659
  48 C :   -0.245739
  49 C :   -0.238603
  50 H :    0.122792
  51 H :    0.119333
  52 H :    0.123521
  53 H :    0.115321
  54 H :    0.129406
  55 H :    0.127409
  56 H :    0.121507
  57 H :    0.123552
  58 H :    0.131302
  59 H :    0.122195
  60 C :   -0.251760
  61 C :   -0.250909
  62 C :   -0.236763
  63 C :   -0.245770
  64 C :   -0.212963
  65 H :    0.115292
  66 H :    0.113944
  67 H :    0.121618
  68 H :    0.127530
  69 H :    0.123522
  70 H :    0.125448
  71 H :    0.111492
  72 H :    0.123052
  73 H :    0.119303
  74 H :    0.116027
  75 C :   -0.256208
  76 C :   -0.214765
  77 C :   -0.249271
  78 C :   -0.248915
  79 C :   -0.233495
  80 H :    0.123549
  81 H :    0.120801
  82 H :    0.121353
  83 H :    0.113999
  84 H :    0.117611
  85 H :    0.116864
  86 H :    0.117761
  87 H :    0.123986
  88 H :    0.122684
  89 H :    0.119966

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.753125  s :     2.753125
      pz      :     1.009075  p :     3.002767
      px      :     1.001850
      py      :     0.991841
      dz2     :     0.098692  d :     0.458141
      dxz     :     0.115052
      dyz     :     0.060789
      dx2y2   :     0.114107
      dxy     :     0.069500
      f0      :     0.006461  f :     0.051591
      f+1     :     0.008756
      f-1     :     0.006827
      f+2     :     0.006547
      f-2     :     0.008713
      f+3     :     0.005532
      f-3     :     0.008756
  1 C s       :     2.774366  s :     2.774366
      pz      :     1.008059  p :     2.989041
      px      :     0.996124
      py      :     0.984858
      dz2     :     0.081529  d :     0.436155
      dxz     :     0.065214
      dyz     :     0.118300
      dx2y2   :     0.116812
      dxy     :     0.054300
      f0      :     0.007914  f :     0.046332
      f+1     :     0.006338
      f-1     :     0.005559
      f+2     :     0.007349
      f-2     :     0.006535
      f+3     :     0.006723
      f-3     :     0.005912
  2 C s       :     2.782419  s :     2.782419
      pz      :     1.009869  p :     3.006905
      px      :     1.003167
      py      :     0.993869
      dz2     :     0.089566  d :     0.411635
      dxz     :     0.067368
      dyz     :     0.062165
      dx2y2   :     0.093742
      dxy     :     0.098794
      f0      :     0.005658  f :     0.043352
      f+1     :     0.003855
      f-1     :     0.003527
      f+2     :     0.008477
      f-2     :     0.006618
      f+3     :     0.007046
      f-3     :     0.008172
  3 C s       :     2.779031  s :     2.779031
      pz      :     0.996073  p :     2.997202
      px      :     1.000840
      py      :     1.000289
      dz2     :     0.073832  d :     0.415040
      dxz     :     0.102059
      dyz     :     0.066489
      dx2y2   :     0.086350
      dxy     :     0.086309
      f0      :     0.004963  f :     0.044666
      f+1     :     0.007771
      f-1     :     0.005477
      f+2     :     0.006504
      f-2     :     0.005993
      f+3     :     0.006745
      f-3     :     0.007213
  4 C s       :     2.758464  s :     2.758464
      pz      :     1.006179  p :     3.013281
      px      :     0.998899
      py      :     1.008204
      dz2     :     0.072111  d :     0.420745
      dxz     :     0.099013
      dyz     :     0.073246
      dx2y2   :     0.074720
      dxy     :     0.101655
      f0      :     0.005687  f :     0.046731
      f+1     :     0.007653
      f-1     :     0.005570
      f+2     :     0.005998
      f-2     :     0.006517
      f+3     :     0.009606
      f-3     :     0.005700
  5 H s       :     0.804417  s :     0.804417
      pz      :     0.013655  p :     0.063189
      px      :     0.013926
      py      :     0.035609
  6 H s       :     0.810541  s :     0.810541
      pz      :     0.030215  p :     0.064447
      px      :     0.016773
      py      :     0.017459
  7 H s       :     0.815604  s :     0.815604
      pz      :     0.014382  p :     0.064670
      px      :     0.035540
      py      :     0.014747
  8 H s       :     0.813835  s :     0.813835
      pz      :     0.020186  p :     0.058115
      px      :     0.012292
      py      :     0.025637
  9 H s       :     0.810286  s :     0.810286
      pz      :     0.018048  p :     0.065811
      px      :     0.017832
      py      :     0.029932
 10 H s       :     0.815219  s :     0.815219
      pz      :     0.036623  p :     0.063786
      px      :     0.013241
      py      :     0.013922
 11 H s       :     0.813163  s :     0.813163
      pz      :     0.015438  p :     0.063478
      px      :     0.015873
      py      :     0.032167
 12 H s       :     0.816586  s :     0.816586
      pz      :     0.027920  p :     0.061718
      px      :     0.018648
      py      :     0.015150
 13 H s       :     0.818619  s :     0.818619
      pz      :     0.030406  p :     0.069540
      px      :     0.020943
      py      :     0.018191
 14 H s       :     0.812313  s :     0.812313
      pz      :     0.019706  p :     0.073162
      px      :     0.022297
      py      :     0.031159
 15 C s       :     2.767734  s :     2.767734
      pz      :     0.999257  p :     2.998522
      px      :     0.992339
      py      :     1.006926
      dz2     :     0.101602  d :     0.431806
      dxz     :     0.102760
      dyz     :     0.081168
      dx2y2   :     0.049880
      dxy     :     0.096395
      f0      :     0.008170  f :     0.048504
      f+1     :     0.011095
      f-1     :     0.005759
      f+2     :     0.007494
      f-2     :     0.005481
      f+3     :     0.007314
      f-3     :     0.003193
 16 C s       :     2.768784  s :     2.768784
      pz      :     0.997636  p :     2.988474
      px      :     0.986563
      py      :     1.004275
      dz2     :     0.092639  d :     0.444838
      dxz     :     0.121641
      dyz     :     0.060858
      dx2y2   :     0.103196
      dxy     :     0.066505
      f0      :     0.008708  f :     0.049234
      f+1     :     0.008187
      f-1     :     0.007380
      f+2     :     0.005124
      f-2     :     0.007474
      f+3     :     0.004862
      f-3     :     0.007499
 17 C s       :     2.748769  s :     2.748769
      pz      :     0.989468  p :     3.006707
      px      :     0.997438
      py      :     1.019801
      dz2     :     0.075864  d :     0.458960
      dxz     :     0.113225
      dyz     :     0.119181
      dx2y2   :     0.075797
      dxy     :     0.074892
      f0      :     0.010880  f :     0.051298
      f+1     :     0.008186
      f-1     :     0.005040
      f+2     :     0.008139
      f-2     :     0.007484
      f+3     :     0.005908
      f-3     :     0.005661
 18 C s       :     2.757361  s :     2.757361
      pz      :     1.001602  p :     2.994568
      px      :     0.994130
      py      :     0.998837
      dz2     :     0.120430  d :     0.448394
      dxz     :     0.108616
      dyz     :     0.075492
      dx2y2   :     0.036821
      dxy     :     0.107035
      f0      :     0.009196  f :     0.050780
      f+1     :     0.009118
      f-1     :     0.008546
      f+2     :     0.008733
      f-2     :     0.006769
      f+3     :     0.006301
      f-3     :     0.002116
 19 C s       :     2.776864  s :     2.776864
      pz      :     0.988482  p :     2.996603
      px      :     0.997132
      py      :     1.010989
      dz2     :     0.088195  d :     0.418157
      dxz     :     0.093473
      dyz     :     0.075874
      dx2y2   :     0.096784
      dxy     :     0.063831
      f0      :     0.005872  f :     0.046829
      f+1     :     0.010204
      f-1     :     0.005271
      f+2     :     0.006045
      f-2     :     0.006823
      f+3     :     0.003916
      f-3     :     0.008699
 20 H s       :     0.814270  s :     0.814270
      pz      :     0.021098  p :     0.065093
      px      :     0.018454
      py      :     0.025541
 21 H s       :     0.812162  s :     0.812162
      pz      :     0.014117  p :     0.065877
      px      :     0.021031
      py      :     0.030729
 22 H s       :     0.812068  s :     0.812068
      pz      :     0.016787  p :     0.053509
      px      :     0.022048
      py      :     0.014674
 23 H s       :     0.811489  s :     0.811489
      pz      :     0.014492  p :     0.064939
      px      :     0.014011
      py      :     0.036437
 24 H s       :     0.807412  s :     0.807412
      pz      :     0.022670  p :     0.068307
      px      :     0.014662
      py      :     0.030975
 25 H s       :     0.809798  s :     0.809798
      pz      :     0.022007  p :     0.063734
      px      :     0.017737
      py      :     0.023990
 26 H s       :     0.808178  s :     0.808178
      pz      :     0.012447  p :     0.060534
      px      :     0.017764
      py      :     0.030324
 27 H s       :     0.810843  s :     0.810843
      pz      :     0.016589  p :     0.067613
      px      :     0.022725
      py      :     0.028299
 28 H s       :     0.814200  s :     0.814200
      pz      :     0.015008  p :     0.066360
      px      :     0.014928
      py      :     0.036424
 29 H s       :     0.816511  s :     0.816511
      pz      :     0.028135  p :     0.058517
      px      :     0.011984
      py      :     0.018398
 30 C s       :     2.783441  s :     2.783441
      pz      :     1.006894  p :     3.006651
      px      :     1.011296
      py      :     0.988462
      dz2     :     0.094365  d :     0.393256
      dxz     :     0.077785
      dyz     :     0.081680
      dx2y2   :     0.068522
      dxy     :     0.070903
      f0      :     0.008846  f :     0.043972
      f+1     :     0.007002
      f-1     :     0.009648
      f+2     :     0.004796
      f-2     :     0.003561
      f+3     :     0.005687
      f-3     :     0.004432
 31 C s       :     2.773394  s :     2.773394
      pz      :     1.003639  p :     3.003844
      px      :     1.018223
      py      :     0.981983
      dz2     :     0.075758  d :     0.423851
      dxz     :     0.091275
      dyz     :     0.106711
      dx2y2   :     0.078444
      dxy     :     0.071663
      f0      :     0.010100  f :     0.046046
      f+1     :     0.003610
      f-1     :     0.007273
      f+2     :     0.005920
      f-2     :     0.008594
      f+3     :     0.005433
      f-3     :     0.005117
 32 C s       :     2.773099  s :     2.773099
      pz      :     1.009478  p :     3.005933
      px      :     0.995847
      py      :     1.000608
      dz2     :     0.119995  d :     0.432594
      dxz     :     0.062395
      dyz     :     0.103514
      dx2y2   :     0.044222
      dxy     :     0.102468
      f0      :     0.007825  f :     0.049442
      f+1     :     0.009232
      f-1     :     0.009175
      f+2     :     0.008828
      f-2     :     0.006406
      f+3     :     0.003465
      f-3     :     0.004512
 33 C s       :     2.782703  s :     2.782703
      pz      :     0.991842  p :     2.997376
      px      :     1.013125
      py      :     0.992410
      dz2     :     0.070833  d :     0.420104
      dxz     :     0.082570
      dyz     :     0.105512
      dx2y2   :     0.087117
      dxy     :     0.074073
      f0      :     0.007587  f :     0.045096
      f+1     :     0.003236
      f-1     :     0.009383
      f+2     :     0.005495
      f-2     :     0.007913
      f+3     :     0.004858
      f-3     :     0.006623
 34 C s       :     2.787332  s :     2.787332
      pz      :     1.000863  p :     2.994835
      px      :     1.004666
      py      :     0.989307
      dz2     :     0.102024  d :     0.424764
      dxz     :     0.078808
      dyz     :     0.104992
      dx2y2   :     0.078195
      dxy     :     0.060745
      f0      :     0.007041  f :     0.045716
      f+1     :     0.008515
      f-1     :     0.009900
      f+2     :     0.004774
      f-2     :     0.006292
      f+3     :     0.005780
      f-3     :     0.003415
 35 H s       :     0.811089  s :     0.811089
      pz      :     0.017197  p :     0.069094
      px      :     0.023913
      py      :     0.027984
 36 H s       :     0.811428  s :     0.811428
      pz      :     0.016460  p :     0.063870
      px      :     0.034324
      py      :     0.013087
 37 H s       :     0.807623  s :     0.807623
      pz      :     0.021729  p :     0.063281
      px      :     0.021131
      py      :     0.020421
 38 H s       :     0.816778  s :     0.816778
      pz      :     0.021477  p :     0.072676
      px      :     0.035163
      py      :     0.016036
 39 H s       :     0.809768  s :     0.809768
      pz      :     0.014642  p :     0.066795
      px      :     0.025898
      py      :     0.026255
 40 H s       :     0.805645  s :     0.805645
      pz      :     0.013873  p :     0.060906
      px      :     0.032379
      py      :     0.014655
 41 H s       :     0.810194  s :     0.810194
      pz      :     0.021941  p :     0.057860
      px      :     0.019002
      py      :     0.016917
 42 H s       :     0.813226  s :     0.813226
      pz      :     0.019109  p :     0.066974
      px      :     0.033705
      py      :     0.014160
 43 H s       :     0.815395  s :     0.815395
      pz      :     0.013479  p :     0.059997
      px      :     0.034033
      py      :     0.012485
 44 H s       :     0.815408  s :     0.815408
      pz      :     0.015264  p :     0.058398
      px      :     0.017397
      py      :     0.025737
 45 C s       :     2.788356  s :     2.788356
      pz      :     0.999602  p :     3.001264
      px      :     0.991976
      py      :     1.009686
      dz2     :     0.106882  d :     0.417899
      dxz     :     0.102705
      dyz     :     0.068257
      dx2y2   :     0.037413
      dxy     :     0.102642
      f0      :     0.006603  f :     0.045203
      f+1     :     0.008939
      f-1     :     0.008057
      f+2     :     0.007678
      f-2     :     0.006424
      f+3     :     0.005224
      f-3     :     0.002277
 46 C s       :     2.782417  s :     2.782417
      pz      :     0.997436  p :     3.002885
      px      :     0.985331
      py      :     1.020118
      dz2     :     0.069275  d :     0.407353
      dxz     :     0.099252
      dyz     :     0.076596
      dx2y2   :     0.099532
      dxy     :     0.062697
      f0      :     0.005496  f :     0.043997
      f+1     :     0.010552
      f-1     :     0.003415
      f+2     :     0.005991
      f-2     :     0.006039
      f+3     :     0.004204
      f-3     :     0.008300
 47 C s       :     2.769770  s :     2.769770
      pz      :     1.010051  p :     3.008780
      px      :     0.994045
      py      :     1.004684
      dz2     :     0.105584  d :     0.427090
      dxz     :     0.106127
      dyz     :     0.076112
      dx2y2   :     0.050582
      dxy     :     0.088684
      f0      :     0.007219  f :     0.048020
      f+1     :     0.010667
      f-1     :     0.007976
      f+2     :     0.007260
      f-2     :     0.006024
      f+3     :     0.005307
      f-3     :     0.003565
 48 C s       :     2.776016  s :     2.776016
      pz      :     1.006015  p :     2.998955
      px      :     0.977508
      py      :     1.015433
      dz2     :     0.088493  d :     0.425052
      dxz     :     0.113132
      dyz     :     0.083371
      dx2y2   :     0.082830
      dxy     :     0.057226
      f0      :     0.008977  f :     0.045716
      f+1     :     0.008471
      f-1     :     0.006990
      f+2     :     0.004803
      f-2     :     0.006770
      f+3     :     0.004014
      f-3     :     0.005691
 49 C s       :     2.787300  s :     2.787300
      pz      :     1.011791  p :     3.005163
      px      :     0.980585
      py      :     1.012788
      dz2     :     0.076687  d :     0.402562
      dxz     :     0.095511
      dyz     :     0.083451
      dx2y2   :     0.080233
      dxy     :     0.066680
      f0      :     0.009877  f :     0.043579
      f+1     :     0.007646
      f-1     :     0.004302
      f+2     :     0.005156
      f-2     :     0.005833
      f+3     :     0.004978
      f-3     :     0.005787
 50 H s       :     0.816799  s :     0.816799
      pz      :     0.013573  p :     0.060409
      px      :     0.021601
      py      :     0.025234
 51 H s       :     0.816569  s :     0.816569
      pz      :     0.014825  p :     0.064098
      px      :     0.017923
      py      :     0.031350
 52 H s       :     0.813157  s :     0.813157
      pz      :     0.026231  p :     0.063322
      px      :     0.014824
      py      :     0.022266
 53 H s       :     0.813546  s :     0.813546
      pz      :     0.018161  p :     0.071133
      px      :     0.016190
      py      :     0.036782
 54 H s       :     0.806541  s :     0.806541
      pz      :     0.015610  p :     0.064053
      px      :     0.015571
      py      :     0.032872
 55 H s       :     0.809118  s :     0.809118
      pz      :     0.015084  p :     0.063473
      px      :     0.023182
      py      :     0.025207
 56 H s       :     0.813662  s :     0.813662
      pz      :     0.015554  p :     0.064831
      px      :     0.014296
      py      :     0.034981
 57 H s       :     0.813597  s :     0.813597
      pz      :     0.021241  p :     0.062852
      px      :     0.021984
      py      :     0.019626
 58 H s       :     0.805450  s :     0.805450
      pz      :     0.019583  p :     0.063248
      px      :     0.017691
      py      :     0.025974
 59 H s       :     0.809996  s :     0.809996
      pz      :     0.018148  p :     0.067809
      px      :     0.014593
      py      :     0.035068
 60 C s       :     2.788514  s :     2.788514
      pz      :     0.993363  p :     3.009263
      px      :     1.003631
      py      :     1.012268
      dz2     :     0.060421  d :     0.411323
      dxz     :     0.094770
      dyz     :     0.108918
      dx2y2   :     0.059333
      dxy     :     0.087881
      f0      :     0.005812  f :     0.042659
      f+1     :     0.006137
      f-1     :     0.006768
      f+2     :     0.005797
      f-2     :     0.006653
      f+3     :     0.006427
      f-3     :     0.005066
 61 C s       :     2.800321  s :     2.800321
      pz      :     0.984917  p :     3.007348
      px      :     1.000494
      py      :     1.021937
      dz2     :     0.095447  d :     0.400712
      dxz     :     0.075011
      dyz     :     0.094252
      dx2y2   :     0.099907
      dxy     :     0.036095
      f0      :     0.006093  f :     0.042527
      f+1     :     0.008400
      f-1     :     0.005975
      f+2     :     0.007407
      f-2     :     0.007214
      f+3     :     0.003873
      f-3     :     0.003565
 62 C s       :     2.799142  s :     2.799142
      pz      :     0.979017  p :     2.997540
      px      :     1.007697
      py      :     1.010825
      dz2     :     0.065308  d :     0.398949
      dxz     :     0.097818
      dyz     :     0.087717
      dx2y2   :     0.074406
      dxy     :     0.073701
      f0      :     0.008618  f :     0.041132
      f+1     :     0.005965
      f-1     :     0.003944
      f+2     :     0.004767
      f-2     :     0.006499
      f+3     :     0.006577
      f-3     :     0.004760
 63 C s       :     2.776441  s :     2.776441
      pz      :     0.994776  p :     3.012326
      px      :     1.004266
      py      :     1.013284
      dz2     :     0.086038  d :     0.413460
      dxz     :     0.064498
      dyz     :     0.099601
      dx2y2   :     0.062994
      dxy     :     0.100329
      f0      :     0.006381  f :     0.043542
      f+1     :     0.007334
      f-1     :     0.005760
      f+2     :     0.007258
      f-2     :     0.004862
      f+3     :     0.005884
      f-3     :     0.006064
 64 C s       :     2.804166  s :     2.804166
      pz      :     0.988257  p :     3.003237
      px      :     1.005749
      py      :     1.009231
      dz2     :     0.081428  d :     0.367380
      dxz     :     0.084930
      dyz     :     0.067945
      dx2y2   :     0.082712
      dxy     :     0.050365
      f0      :     0.007135  f :     0.038180
      f+1     :     0.004462
      f-1     :     0.006895
      f+2     :     0.005456
      f-2     :     0.005907
      f+3     :     0.005244
      f-3     :     0.003081
 65 H s       :     0.817362  s :     0.817362
      pz      :     0.025959  p :     0.067346
      px      :     0.017596
      py      :     0.023791
 66 H s       :     0.821089  s :     0.821089
      pz      :     0.020365  p :     0.064967
      px      :     0.021899
      py      :     0.022702
 67 H s       :     0.816985  s :     0.816985
      pz      :     0.011443  p :     0.061397
      px      :     0.036373
      py      :     0.013580
 68 H s       :     0.809641  s :     0.809641
      pz      :     0.019152  p :     0.062829
      px      :     0.013670
      py      :     0.030008
 69 H s       :     0.814314  s :     0.814314
      pz      :     0.019274  p :     0.062164
      px      :     0.023313
      py      :     0.019577
 70 H s       :     0.815849  s :     0.815849
      pz      :     0.017079  p :     0.058703
      px      :     0.011717
      py      :     0.029906
 71 H s       :     0.814892  s :     0.814892
      pz      :     0.028527  p :     0.073616
      px      :     0.016872
      py      :     0.028216
 72 H s       :     0.814222  s :     0.814222
      pz      :     0.013624  p :     0.062726
      px      :     0.026875
      py      :     0.022226
 73 H s       :     0.816075  s :     0.816075
      pz      :     0.013939  p :     0.064622
      px      :     0.016576
      py      :     0.034107
 74 H s       :     0.817584  s :     0.817584
      pz      :     0.019012  p :     0.066389
      px      :     0.033883
      py      :     0.013494
 75 C s       :     2.779177  s :     2.779177
      pz      :     1.012461  p :     3.015353
      px      :     0.980362
      py      :     1.022530
      dz2     :     0.086698  d :     0.416606
      dxz     :     0.101181
      dyz     :     0.072550
      dx2y2   :     0.064671
      dxy     :     0.091506
      f0      :     0.007288  f :     0.045072
      f+1     :     0.008511
      f-1     :     0.005283
      f+2     :     0.006245
      f-2     :     0.007010
      f+3     :     0.006613
      f-3     :     0.004123
 76 C s       :     2.809650  s :     2.809650
      pz      :     0.995737  p :     2.997458
      px      :     0.975115
      py      :     1.026606
      dz2     :     0.054320  d :     0.370404
      dxz     :     0.094959
      dyz     :     0.078935
      dx2y2   :     0.079962
      dxy     :     0.062228
      f0      :     0.004989  f :     0.037253
      f+1     :     0.007571
      f-1     :     0.003339
      f+2     :     0.005409
      f-2     :     0.005991
      f+3     :     0.003993
      f-3     :     0.005961
 77 C s       :     2.779270  s :     2.779270
      pz      :     0.998521  p :     3.007171
      px      :     0.986243
      py      :     1.022407
      dz2     :     0.089241  d :     0.417815
      dxz     :     0.102266
      dyz     :     0.075309
      dx2y2   :     0.057601
      dxy     :     0.093398
      f0      :     0.009189  f :     0.045015
      f+1     :     0.006955
      f-1     :     0.004420
      f+2     :     0.008591
      f-2     :     0.006419
      f+3     :     0.004456
      f-3     :     0.004985
 78 C s       :     2.771100  s :     2.771100
      pz      :     1.013002  p :     3.011749
      px      :     0.977303
      py      :     1.021444
      dz2     :     0.107541  d :     0.419995
      dxz     :     0.078651
      dyz     :     0.066145
      dx2y2   :     0.096755
      dxy     :     0.070904
      f0      :     0.005885  f :     0.046071
      f+1     :     0.006840
      f-1     :     0.007600
      f+2     :     0.008192
      f-2     :     0.005548
      f+3     :     0.006634
      f-3     :     0.005372
 79 C s       :     2.789516  s :     2.789516
      pz      :     1.002200  p :     2.994355
      px      :     0.968779
      py      :     1.023376
      dz2     :     0.089376  d :     0.406946
      dxz     :     0.106350
      dyz     :     0.064020
      dx2y2   :     0.072125
      dxy     :     0.075075
      f0      :     0.006309  f :     0.042677
      f+1     :     0.008546
      f-1     :     0.006028
      f+2     :     0.005292
      f-2     :     0.006656
      f+3     :     0.005762
      f-3     :     0.004085
 80 H s       :     0.812688  s :     0.812688
      pz      :     0.023066  p :     0.063763
      px      :     0.020337
      py      :     0.020360
 81 H s       :     0.815895  s :     0.815895
      pz      :     0.013132  p :     0.063304
      px      :     0.019158
      py      :     0.031015
 82 H s       :     0.818486  s :     0.818486
      pz      :     0.015021  p :     0.060161
      px      :     0.013410
      py      :     0.031730
 83 H s       :     0.816345  s :     0.816345
      pz      :     0.027474  p :     0.069656
      px      :     0.016085
      py      :     0.026097
 84 H s       :     0.818282  s :     0.818282
      pz      :     0.015779  p :     0.064107
      px      :     0.017741
      py      :     0.030588
 85 H s       :     0.816532  s :     0.816532
      pz      :     0.017099  p :     0.066605
      px      :     0.028074
      py      :     0.021432
 86 H s       :     0.813073  s :     0.813073
      pz      :     0.034245  p :     0.069165
      px      :     0.014915
      py      :     0.020006
 87 H s       :     0.811720  s :     0.811720
      pz      :     0.014362  p :     0.064295
      px      :     0.016070
      py      :     0.033863
 88 H s       :     0.818255  s :     0.818255
      pz      :     0.024604  p :     0.059061
      px      :     0.018273
      py      :     0.016185
 89 H s       :     0.814641  s :     0.814641
      pz      :     0.014374  p :     0.065394
      px      :     0.018174
      py      :     0.032846


                      *****************************
                      * 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      6.1539     6.0000    -0.1539     3.9534     3.6325     0.3210
  1 C      6.2045     6.0000    -0.2045     4.0321     3.7031     0.3289
  2 C      6.2094     6.0000    -0.2094     3.9865     3.6525     0.3341
  3 C      6.1546     6.0000    -0.1546     3.9970     3.6692     0.3279
  4 C      6.1786     6.0000    -0.1786     4.0086     3.6853     0.3233
  5 H      0.9174     1.0000     0.0826     0.9867     0.9347     0.0521
  6 H      0.8992     1.0000     0.1008     0.9688     0.9175     0.0513
  7 H      0.9043     1.0000     0.0957     0.9813     0.9289     0.0524
  8 H      0.8971     1.0000     0.1029     0.9781     0.9241     0.0540
  9 H      0.9314     1.0000     0.0686     0.9875     0.9312     0.0562
 10 H      0.8989     1.0000     0.1011     0.9809     0.9280     0.0528
 11 H      0.9043     1.0000     0.0957     0.9843     0.9325     0.0518
 12 H      0.9214     1.0000     0.0786     0.9844     0.9296     0.0548
 13 H      0.8952     1.0000     0.1048     0.9800     0.9311     0.0489
 14 H      0.8986     1.0000     0.1014     0.9732     0.9241     0.0490
 15 C      6.1555     6.0000    -0.1555     3.9923     3.6762     0.3161
 16 C      6.1712     6.0000    -0.1712     4.0073     3.6872     0.3201
 17 C      6.1659     6.0000    -0.1659     3.9819     3.6671     0.3148
 18 C      6.0854     6.0000    -0.0854     4.0070     3.6920     0.3150
 19 C      6.2163     6.0000    -0.2163     4.0240     3.6978     0.3262
 20 H      0.9138     1.0000     0.0862     0.9856     0.9346     0.0510
 21 H      0.9232     1.0000     0.0768     0.9843     0.9325     0.0518
 22 H      0.9162     1.0000     0.0838     0.9822     0.9256     0.0566
 23 H      0.9155     1.0000     0.0845     0.9865     0.9349     0.0516
 24 H      0.9547     1.0000     0.0453     1.0003     0.9444     0.0559
 25 H      0.9133     1.0000     0.0867     0.9872     0.9348     0.0524
 26 H      0.9425     1.0000     0.0575     0.9850     0.9293     0.0557
 27 H      0.9117     1.0000     0.0883     0.9833     0.9336     0.0497
 28 H      0.9170     1.0000     0.0830     0.9834     0.9317     0.0517
 29 H      0.9050     1.0000     0.0950     0.9825     0.9294     0.0531
 30 C      6.1392     6.0000    -0.1392     4.0293     3.7090     0.3203
 31 C      6.1555     6.0000    -0.1555     4.0045     3.6781     0.3264
 32 C      6.1788     6.0000    -0.1788     3.9921     3.6661     0.3260
 33 C      6.1523     6.0000    -0.1523     3.9906     3.6668     0.3238
 34 C      6.1908     6.0000    -0.1908     4.0167     3.6907     0.3260
 35 H      0.9090     1.0000     0.0910     0.9922     0.9424     0.0498
 36 H      0.9092     1.0000     0.0908     0.9866     0.9354     0.0512
 37 H      0.9716     1.0000     0.0284     1.0111     0.9533     0.0578
 38 H      0.9109     1.0000     0.0891     0.9835     0.9341     0.0494
 39 H      0.9179     1.0000     0.0821     0.9785     0.9266     0.0520
 40 H      0.9297     1.0000     0.0703     0.9920     0.9375     0.0545
 41 H      0.9174     1.0000     0.0826     0.9879     0.9322     0.0558
 42 H      0.9015     1.0000     0.0985     0.9841     0.9339     0.0502
 43 H      0.9079     1.0000     0.0921     0.9821     0.9288     0.0533
 44 H      0.9167     1.0000     0.0833     0.9855     0.9308     0.0547
 45 C      6.2126     6.0000    -0.2126     3.9999     3.6692     0.3307
 46 C      6.1597     6.0000    -0.1597     3.9947     3.6673     0.3274
 47 C      6.1623     6.0000    -0.1623     3.9869     3.6691     0.3178
 48 C      6.2311     6.0000    -0.2311     4.0376     3.7115     0.3260
 49 C      6.0595     6.0000    -0.0595     3.9643     3.6404     0.3239
 50 H      0.8999     1.0000     0.1001     0.9855     0.9329     0.0526
 51 H      0.9326     1.0000     0.0674     0.9859     0.9308     0.0551
 52 H      0.9136     1.0000     0.0864     0.9884     0.9353     0.0531
 53 H      0.9232     1.0000     0.0768     0.9944     0.9439     0.0505
 54 H      0.9215     1.0000     0.0785     0.9881     0.9346     0.0534
 55 H      0.8931     1.0000     0.1069     0.9793     0.9286     0.0507
 56 H      0.9012     1.0000     0.0988     0.9754     0.9237     0.0517
 57 H      0.9068     1.0000     0.0932     0.9880     0.9355     0.0525
 58 H      0.9863     1.0000     0.0137     1.0401     0.9813     0.0588
 59 H      0.9097     1.0000     0.0903     0.9877     0.9368     0.0510
 60 C      6.1984     6.0000    -0.1984     3.9613     3.6274     0.3338
 61 C      6.2018     6.0000    -0.2018     3.9734     3.6375     0.3359
 62 C      6.1794     6.0000    -0.1794     4.0085     3.6807     0.3279
 63 C      6.1547     6.0000    -0.1547     3.9950     3.6767     0.3183
 64 C      6.1735     6.0000    -0.1735     4.0110     3.6831     0.3279
 65 H      0.9093     1.0000     0.0907     0.9804     0.9291     0.0514
 66 H      0.9200     1.0000     0.0800     0.9823     0.9279     0.0544
 67 H      0.9052     1.0000     0.0948     0.9756     0.9206     0.0550
 68 H      0.9041     1.0000     0.0959     0.9790     0.9250     0.0540
 69 H      0.9105     1.0000     0.0895     0.9861     0.9326     0.0536
 70 H      0.9029     1.0000     0.0971     0.9844     0.9308     0.0536
 71 H      0.9156     1.0000     0.0844     0.9887     0.9395     0.0491
 72 H      0.9106     1.0000     0.0894     0.9833     0.9311     0.0522
 73 H      0.9107     1.0000     0.0893     0.9862     0.9339     0.0523
 74 H      0.9000     1.0000     0.1000     0.9882     0.9377     0.0504
 75 C      6.1826     6.0000    -0.1826     3.9921     3.6691     0.3230
 76 C      6.1824     6.0000    -0.1824     3.9885     3.6537     0.3348
 77 C      6.2185     6.0000    -0.2185     4.0041     3.6762     0.3279
 78 C      6.0934     6.0000    -0.0934     3.9330     3.6158     0.3172
 79 C      6.1986     6.0000    -0.1986     4.0150     3.6856     0.3295
 80 H      0.9072     1.0000     0.0928     0.9852     0.9335     0.0517
 81 H      0.8962     1.0000     0.1038     0.9792     0.9271     0.0521
 82 H      0.9052     1.0000     0.0948     0.9852     0.9310     0.0542
 83 H      0.9026     1.0000     0.0974     0.9854     0.9347     0.0507
 84 H      0.9087     1.0000     0.0913     0.9777     0.9249     0.0527
 85 H      0.9088     1.0000     0.0912     0.9842     0.9330     0.0512
 86 H      0.9701     1.0000     0.0299     1.0177     0.9609     0.0568
 87 H      0.9103     1.0000     0.0897     0.9858     0.9341     0.0517
 88 H      0.9186     1.0000     0.0814     0.9829     0.9272     0.0557
 89 H      0.9025     1.0000     0.0975     0.9835     0.9319     0.0516

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9117 B(  0-C ,  4-C ) :   0.8952 B(  0-C ,  5-H ) :   0.9515 
B(  0-C ,  6-H ) :   0.9390 B(  1-C ,  2-C ) :   0.9129 B(  1-C ,  7-H ) :   0.9529 
B(  1-C ,  8-H ) :   0.9523 B(  2-C ,  3-C ) :   0.9057 B(  2-C ,  9-H ) :   0.9417 
B(  2-C , 10-H ) :   0.9492 B(  3-C ,  4-C ) :   0.9097 B(  3-C , 11-H ) :   0.9414 
B(  3-C , 12-H ) :   0.9588 B(  4-C , 13-H ) :   0.9475 B(  4-C , 14-H ) :   0.9588 
B( 15-C , 16-C ) :   0.9144 B( 15-C , 19-C ) :   0.9038 B( 15-C , 20-H ) :   0.9492 
B( 15-C , 21-H ) :   0.9559 B( 16-C , 17-C ) :   0.9003 B( 16-C , 22-H ) :   0.9440 
B( 16-C , 23-H ) :   0.9526 B( 17-C , 18-C ) :   0.9076 B( 17-C , 24-H ) :   0.9512 
B( 17-C , 25-H ) :   0.9536 B( 18-C , 19-C ) :   0.9108 B( 18-C , 26-H ) :   0.9519 
B( 18-C , 27-H ) :   0.9495 B( 19-C , 28-H ) :   0.9561 B( 19-C , 29-H ) :   0.9437 
B( 30-C , 31-C ) :   0.9074 B( 30-C , 34-C ) :   0.9189 B( 30-C , 35-H ) :   0.9533 
B( 30-C , 36-H ) :   0.9476 B( 31-C , 32-C ) :   0.9070 B( 31-C , 37-H ) :   0.9555 
B( 31-C , 38-H ) :   0.9576 B( 32-C , 33-C ) :   0.9026 B( 32-C , 39-H ) :   0.9478 
B( 32-C , 40-H ) :   0.9406 B( 33-C , 34-C ) :   0.9129 B( 33-C , 41-H ) :   0.9446 
B( 33-C , 42-H ) :   0.9488 B( 34-C , 43-H ) :   0.9476 B( 34-C , 44-H ) :   0.9521 
B( 45-C , 46-C ) :   0.8939 B( 45-C , 49-C ) :   0.9026 B( 45-C , 50-H ) :   0.9434 
B( 45-C , 51-H ) :   0.9577 B( 46-C , 47-C ) :   0.9054 B( 46-C , 52-H ) :   0.9449 
B( 46-C , 53-H ) :   0.9573 B( 47-C , 48-C ) :   0.9023 B( 47-C , 54-H ) :   0.9509 
B( 47-C , 55-H ) :   0.9466 B( 48-C , 49-C ) :   0.9073 B( 48-C , 56-H ) :   0.9575 
B( 48-C , 57-H ) :   0.9464 B( 49-C , 58-H ) :   0.9477 B( 49-C , 59-H ) :   0.9408 
B( 60-C , 61-C ) :   0.8752 B( 60-C , 64-C ) :   0.9000 B( 60-C , 65-H ) :   0.9581 
B( 60-C , 66-H ) :   0.9508 B( 61-C , 62-C ) :   0.9014 B( 61-C , 67-H ) :   0.9435 
B( 61-C , 68-H ) :   0.9502 B( 62-C , 63-C ) :   0.9112 B( 62-C , 69-H ) :   0.9494 
B( 62-C , 70-H ) :   0.9447 B( 63-C , 64-C ) :   0.9085 B( 63-C , 71-H ) :   0.9559 
B( 63-C , 72-H ) :   0.9456 B( 64-C , 73-H ) :   0.9480 B( 64-C , 74-H ) :   0.9462 
B( 75-C , 76-C ) :   0.9039 B( 75-C , 79-C ) :   0.9064 B( 75-C , 80-H ) :   0.9523 
B( 75-C , 81-H ) :   0.9450 B( 76-C , 77-C ) :   0.8972 B( 76-C , 82-H ) :   0.9438 
B( 76-C , 83-H ) :   0.9519 B( 77-C , 78-C ) :   0.8972 B( 77-C , 84-H ) :   0.9538 
B( 77-C , 85-H ) :   0.9513 B( 78-C , 79-C ) :   0.8891 B( 78-C , 86-H ) :   0.9520 
B( 78-C , 87-H ) :   0.9514 B( 79-C , 88-H ) :   0.9537 B( 79-C , 89-H ) :   0.9542 



                *******************************************
                * 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 :   -0.205376
   1 C :   -0.248919
   2 C :   -0.244290
   3 C :   -0.199012
   4 C :   -0.236221
   5 H :    0.109978
   6 H :    0.121866
   7 H :    0.119389
   8 H :    0.124278
   9 H :    0.088538
  10 H :    0.125202
  11 H :    0.118098
  12 H :    0.104404
  13 H :    0.121745
  14 H :    0.124248
  15 C :   -0.207278
  16 C :   -0.212225
  17 C :   -0.223436
  18 C :   -0.146335
  19 C :   -0.257795
  20 H :    0.109993
  21 H :    0.102342
  22 H :    0.107617
  23 H :    0.108541
  24 H :    0.082058
  25 H :    0.110096
  26 H :    0.087523
  27 H :    0.108859
  28 H :    0.110621
  29 H :    0.116160
  30 C :   -0.187441
  31 C :   -0.223687
  32 C :   -0.226360
  33 C :   -0.201057
  34 C :   -0.236869
  35 H :    0.112995
  36 H :    0.111912
  37 H :    0.067664
  38 H :    0.116599
  39 H :    0.102570
  40 H :    0.099986
  41 H :    0.109023
  42 H :    0.120571
  43 H :    0.114915
  44 H :    0.108681
  45 C :   -0.254655
  46 C :   -0.211063
  47 C :   -0.206223
  48 C :   -0.272683
  49 C :   -0.134740
  50 H :    0.122781
  51 H :    0.096838
  52 H :    0.112126
  53 H :    0.101870
  54 H :    0.103982
  55 H :    0.125631
  56 H :    0.122816
  57 H :    0.116521
  58 H :    0.056120
  59 H :    0.110969
  60 C :   -0.246377
  61 C :   -0.239415
  62 C :   -0.222729
  63 C :   -0.211540
  64 C :   -0.215278
  65 H :    0.112782
  66 H :    0.106759
  67 H :    0.117585
  68 H :    0.114998
  69 H :    0.113117
  70 H :    0.118902
  71 H :    0.111271
  72 H :    0.112306
  73 H :    0.112380
  74 H :    0.120783
  75 C :   -0.237214
  76 C :   -0.224957
  77 C :   -0.260628
  78 C :   -0.162119
  79 C :   -0.238885
  80 H :    0.116654
  81 H :    0.126748
  82 H :    0.117206
  83 H :    0.119147
  84 H :    0.116479
  85 H :    0.115931
  86 H :    0.063657
  87 H :    0.115303
  88 H :    0.106209
  89 H :    0.120464
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.285482
   1 C :   -0.265837
   2 C :   -0.263730
   3 C :   -0.255635
   4 C :   -0.258644
   5 H :    0.143119
   6 H :    0.133851
   7 H :    0.129673
   8 H :    0.139122
   9 H :    0.133233
  10 H :    0.130996
  11 H :    0.133804
  12 H :    0.131745
  13 H :    0.120805
  14 H :    0.122700
  15 C :   -0.266269
  16 C :   -0.271873
  17 C :   -0.286248
  18 C :   -0.271166
  19 C :   -0.258053
  20 H :    0.130215
  21 H :    0.131215
  22 H :    0.146984
  23 H :    0.132982
  24 H :    0.132965
  25 H :    0.136861
  26 H :    0.141319
  27 H :    0.130558
  28 H :    0.128682
  29 H :    0.135861
  30 C :   -0.246229
  31 C :   -0.266259
  32 C :   -0.280531
  33 C :   -0.265475
  34 C :   -0.272969
  35 H :    0.128690
  36 H :    0.134295
  37 H :    0.139700
  38 H :    0.119078
  39 H :    0.131442
  40 H :    0.144949
  41 H :    0.144294
  42 H :    0.128462
  43 H :    0.134953
  44 H :    0.137793
  45 C :   -0.271984
  46 C :   -0.255496
  47 C :   -0.273251
  48 C :   -0.265917
  49 C :   -0.258281
  50 H :    0.133533
  51 H :    0.129540
  52 H :    0.133566
  53 H :    0.124131
  54 H :    0.139477
  55 H :    0.137164
  56 H :    0.130912
  57 H :    0.134368
  58 H :    0.140983
  59 H :    0.131387
  60 C :   -0.271307
  61 C :   -0.270687
  62 C :   -0.256860
  63 C :   -0.265063
  64 C :   -0.231748
  65 H :    0.124747
  66 H :    0.123784
  67 H :    0.130932
  68 H :    0.137591
  69 H :    0.133293
  70 H :    0.136382
  71 H :    0.120338
  72 H :    0.133093
  73 H :    0.128674
  74 H :    0.125241
  75 C :   -0.276071
  76 C :   -0.233702
  77 C :   -0.268781
  78 C :   -0.268878
  79 C :   -0.253292
  80 H :    0.134033
  81 H :    0.130122
  82 H :    0.132025
  83 H :    0.122666
  84 H :    0.127333
  85 H :    0.126594
  86 H :    0.126094
  87 H :    0.134072
  88 H :    0.133819
  89 H :    0.129479

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.759097  s :     2.759097
      pz      :     1.017560  p :     3.026450
      px      :     1.003977
      py      :     1.004914
      dz2     :     0.096605  d :     0.448666
      dxz     :     0.112687
      dyz     :     0.059695
      dx2y2   :     0.109205
      dxy     :     0.070474
      f0      :     0.006605  f :     0.051270
      f+1     :     0.008620
      f-1     :     0.006647
      f+2     :     0.006552
      f-2     :     0.008711
      f+3     :     0.005564
      f-3     :     0.008571
  1 C s       :     2.780721  s :     2.780721
      pz      :     1.014751  p :     3.012646
      px      :     1.004394
      py      :     0.993501
      dz2     :     0.081544  d :     0.426433
      dxz     :     0.063310
      dyz     :     0.114822
      dx2y2   :     0.112314
      dxy     :     0.054441
      f0      :     0.007869  f :     0.046037
      f+1     :     0.006317
      f-1     :     0.005579
      f+2     :     0.007137
      f-2     :     0.006595
      f+3     :     0.006662
      f-3     :     0.005879
  2 C s       :     2.789289  s :     2.789289
      pz      :     1.022330  p :     3.029996
      px      :     1.006751
      py      :     1.000915
      dz2     :     0.084827  d :     0.401369
      dxz     :     0.067568
      dyz     :     0.060232
      dx2y2   :     0.090981
      dxy     :     0.097761
      f0      :     0.005400  f :     0.043076
      f+1     :     0.003889
      f-1     :     0.003509
      f+2     :     0.008503
      f-2     :     0.006580
      f+3     :     0.006879
      f-3     :     0.008315
  3 C s       :     2.785453  s :     2.785453
      pz      :     1.004886  p :     3.020766
      px      :     1.005781
      py      :     1.010100
      dz2     :     0.072913  d :     0.405039
      dxz     :     0.100411
      dyz     :     0.062836
      dx2y2   :     0.083031
      dxy     :     0.085849
      f0      :     0.005008  f :     0.044377
      f+1     :     0.007658
      f-1     :     0.005406
      f+2     :     0.006470
      f-2     :     0.005968
      f+3     :     0.006647
      f-3     :     0.007220
  4 C s       :     2.764876  s :     2.764876
      pz      :     1.014945  p :     3.035961
      px      :     1.004133
      py      :     1.016882
      dz2     :     0.071393  d :     0.411343
      dxz     :     0.097230
      dyz     :     0.069674
      dx2y2   :     0.073063
      dxy     :     0.099982
      f0      :     0.005689  f :     0.046465
      f+1     :     0.007596
      f-1     :     0.005518
      f+2     :     0.005900
      f-2     :     0.006468
      f+3     :     0.009575
      f-3     :     0.005719
  5 H s       :     0.792134  s :     0.792134
      pz      :     0.014390  p :     0.064747
      px      :     0.014625
      py      :     0.035732
  6 H s       :     0.800302  s :     0.800302
      pz      :     0.030449  p :     0.065846
      px      :     0.017307
      py      :     0.018090
  7 H s       :     0.804362  s :     0.804362
      pz      :     0.015041  p :     0.065965
      px      :     0.035563
      py      :     0.015361
  8 H s       :     0.801514  s :     0.801514
      pz      :     0.020662  p :     0.059365
      px      :     0.012838
      py      :     0.025865
  9 H s       :     0.799678  s :     0.799678
      pz      :     0.018621  p :     0.067088
      px      :     0.018363
      py      :     0.030104
 10 H s       :     0.803894  s :     0.803894
      pz      :     0.036678  p :     0.065110
      px      :     0.013936
      py      :     0.014496
 11 H s       :     0.801440  s :     0.801440
      pz      :     0.015985  p :     0.064756
      px      :     0.016471
      py      :     0.032301
 12 H s       :     0.805224  s :     0.805224
      pz      :     0.028165  p :     0.063031
      px      :     0.019176
      py      :     0.015690
 13 H s       :     0.808046  s :     0.808046
      pz      :     0.030786  p :     0.071149
      px      :     0.021477
      py      :     0.018886
 14 H s       :     0.802514  s :     0.802514
      pz      :     0.020471  p :     0.074786
      px      :     0.022805
      py      :     0.031509
 15 C s       :     2.773367  s :     2.773367
      pz      :     1.002986  p :     3.022603
      px      :     0.999969
      py      :     1.019647
      dz2     :     0.099709  d :     0.422063
      dxz     :     0.101211
      dyz     :     0.079509
      dx2y2   :     0.048559
      dxy     :     0.093074
      f0      :     0.008141  f :     0.048236
      f+1     :     0.011131
      f-1     :     0.005721
      f+2     :     0.007446
      f-2     :     0.005429
      f+3     :     0.007122
      f-3     :     0.003247
 16 C s       :     2.774400  s :     2.774400
      pz      :     1.004250  p :     3.013073
      px      :     0.990830
      py      :     1.017994
      dz2     :     0.090229  d :     0.435399
      dxz     :     0.119455
      dyz     :     0.060265
      dx2y2   :     0.099336
      dxy     :     0.066113
      f0      :     0.008660  f :     0.049001
      f+1     :     0.008217
      f-1     :     0.007373
      f+2     :     0.005128
      f-2     :     0.007345
      f+3     :     0.004877
      f-3     :     0.007402
 17 C s       :     2.754471  s :     2.754471
      pz      :     0.994280  p :     3.031104
      px      :     1.002040
      py      :     1.034785
      dz2     :     0.074636  d :     0.449611
      dxz     :     0.111923
      dyz     :     0.115434
      dx2y2   :     0.073403
      dxy     :     0.074215
      f0      :     0.010946  f :     0.051062
      f+1     :     0.008061
      f-1     :     0.005056
      f+2     :     0.008075
      f-2     :     0.007418
      f+3     :     0.005853
      f-3     :     0.005653
 18 C s       :     2.763244  s :     2.763244
      pz      :     1.003424  p :     3.018526
      px      :     1.002723
      py      :     1.012379
      dz2     :     0.117718  d :     0.438871
      dxz     :     0.105801
      dyz     :     0.076590
      dx2y2   :     0.036091
      dxy     :     0.102671
      f0      :     0.009265  f :     0.050525
      f+1     :     0.008981
      f-1     :     0.008474
      f+2     :     0.008805
      f-2     :     0.006796
      f+3     :     0.006064
      f-3     :     0.002140
 19 C s       :     2.782782  s :     2.782782
      pz      :     0.996208  p :     3.020243
      px      :     0.998899
      py      :     1.025135
      dz2     :     0.086754  d :     0.408415
      dxz     :     0.090837
      dyz     :     0.073239
      dx2y2   :     0.092868
      dxy     :     0.064716
      f0      :     0.005823  f :     0.046612
      f+1     :     0.010317
      f-1     :     0.005115
      f+2     :     0.005937
      f-2     :     0.006895
      f+3     :     0.003970
      f-3     :     0.008555
 20 H s       :     0.803397  s :     0.803397
      pz      :     0.021518  p :     0.066389
      px      :     0.019064
      py      :     0.025806
 21 H s       :     0.801598  s :     0.801598
      pz      :     0.014810  p :     0.067187
      px      :     0.021583
      py      :     0.030795
 22 H s       :     0.798321  s :     0.798321
      pz      :     0.017320  p :     0.054696
      px      :     0.022285
      py      :     0.015091
 23 H s       :     0.800834  s :     0.800834
      pz      :     0.015150  p :     0.066184
      px      :     0.014621
      py      :     0.036413
 24 H s       :     0.797314  s :     0.797314
      pz      :     0.022998  p :     0.069721
      px      :     0.015399
      py      :     0.031323
 25 H s       :     0.798041  s :     0.798041
      pz      :     0.022322  p :     0.065098
      px      :     0.018320
      py      :     0.024456
 26 H s       :     0.796750  s :     0.796750
      pz      :     0.013092  p :     0.061931
      px      :     0.018373
      py      :     0.030466
 27 H s       :     0.800436  s :     0.800436
      pz      :     0.017177  p :     0.069005
      px      :     0.023228
      py      :     0.028600
 28 H s       :     0.803694  s :     0.803694
      pz      :     0.015701  p :     0.067624
      px      :     0.015561
      py      :     0.036362
 29 H s       :     0.804509  s :     0.804509
      pz      :     0.028287  p :     0.059629
      px      :     0.012554
      py      :     0.018788
 30 C s       :     2.789516  s :     2.789516
      pz      :     1.013411  p :     3.030076
      px      :     1.023092
      py      :     0.993574
      dz2     :     0.089835  d :     0.382885
      dxz     :     0.077104
      dyz     :     0.082027
      dx2y2   :     0.066068
      dxy     :     0.067852
      f0      :     0.008682  f :     0.043752
      f+1     :     0.007102
      f-1     :     0.009767
      f+2     :     0.004706
      f-2     :     0.003525
      f+3     :     0.005512
      f-3     :     0.004458
 31 C s       :     2.779799  s :     2.779799
      pz      :     1.009114  p :     3.026460
      px      :     1.031372
      py      :     0.985974
      dz2     :     0.074883  d :     0.414307
      dxz     :     0.088819
      dyz     :     0.104581
      dx2y2   :     0.075920
      dxy     :     0.070105
      f0      :     0.010050  f :     0.045693
      f+1     :     0.003678
      f-1     :     0.007178
      f+2     :     0.005845
      f-2     :     0.008520
      f+3     :     0.005283
      f-3     :     0.005139
 32 C s       :     2.779368  s :     2.779368
      pz      :     1.012291  p :     3.029354
      px      :     1.010060
      py      :     1.007003
      dz2     :     0.117539  d :     0.422663
      dxz     :     0.064595
      dyz     :     0.099938
      dx2y2   :     0.042054
      dxy     :     0.098537
      f0      :     0.007946  f :     0.049146
      f+1     :     0.009112
      f-1     :     0.009028
      f+2     :     0.008869
      f-2     :     0.006501
      f+3     :     0.003388
      f-3     :     0.004303
 33 C s       :     2.788870  s :     2.788870
      pz      :     1.000858  p :     3.021586
      px      :     1.025574
      py      :     0.995154
      dz2     :     0.070811  d :     0.410229
      dxz     :     0.079614
      dyz     :     0.101729
      dx2y2   :     0.085451
      dxy     :     0.072623
      f0      :     0.007513  f :     0.044790
      f+1     :     0.003231
      f-1     :     0.009396
      f+2     :     0.005398
      f-2     :     0.007868
      f+3     :     0.004774
      f-3     :     0.006610
 34 C s       :     2.793217  s :     2.793217
      pz      :     1.002187  p :     3.019753
      px      :     1.018479
      py      :     0.999087
      dz2     :     0.098870  d :     0.414557
      dxz     :     0.078932
      dyz     :     0.103637
      dx2y2   :     0.075458
      dxy     :     0.057659
      f0      :     0.006893  f :     0.045441
      f+1     :     0.008579
      f-1     :     0.010017
      f+2     :     0.004716
      f-2     :     0.006191
      f+3     :     0.005572
      f-3     :     0.003472
 35 H s       :     0.801063  s :     0.801063
      pz      :     0.017841  p :     0.070248
      px      :     0.024200
      py      :     0.028206
 36 H s       :     0.800721  s :     0.800721
      pz      :     0.017070  p :     0.064984
      px      :     0.034199
      py      :     0.013716
 37 H s       :     0.795655  s :     0.795655
      pz      :     0.022288  p :     0.064645
      px      :     0.021543
      py      :     0.020814
 38 H s       :     0.806768  s :     0.806768
      pz      :     0.022106  p :     0.074154
      px      :     0.035273
      py      :     0.016774
 39 H s       :     0.800514  s :     0.800514
      pz      :     0.015310  p :     0.068045
      px      :     0.026075
      py      :     0.026659
 40 H s       :     0.792821  s :     0.792821
      pz      :     0.014499  p :     0.062230
      px      :     0.032341
      py      :     0.015390
 41 H s       :     0.796593  s :     0.796593
      pz      :     0.022446  p :     0.059114
      px      :     0.019366
      py      :     0.017301
 42 H s       :     0.803420  s :     0.803420
      pz      :     0.019608  p :     0.068118
      px      :     0.033689
      py      :     0.014821
 43 H s       :     0.803949  s :     0.803949
      pz      :     0.014026  p :     0.061098
      px      :     0.033968
      py      :     0.013104
 44 H s       :     0.802610  s :     0.802610
      pz      :     0.015771  p :     0.059596
      px      :     0.017784
      py      :     0.026042
 45 C s       :     2.794658  s :     2.794658
      pz      :     1.000044  p :     3.024601
      px      :     0.999160
      py      :     1.025397
      dz2     :     0.104176  d :     0.407805
      dxz     :     0.100156
      dyz     :     0.069560
      dx2y2   :     0.035614
      dxy     :     0.098299
      f0      :     0.006614  f :     0.044920
      f+1     :     0.008930
      f-1     :     0.007973
      f+2     :     0.007687
      f-2     :     0.006438
      f+3     :     0.004988
      f-3     :     0.002290
 46 C s       :     2.788701  s :     2.788701
      pz      :     1.005959  p :     3.025607
      px      :     0.986372
      py      :     1.033276
      dz2     :     0.069089  d :     0.397485
      dxz     :     0.096172
      dyz     :     0.073473
      dx2y2   :     0.094979
      dxy     :     0.063773
      f0      :     0.005433  f :     0.043703
      f+1     :     0.010643
      f-1     :     0.003328
      f+2     :     0.005796
      f-2     :     0.006114
      f+3     :     0.004205
      f-3     :     0.008183
 47 C s       :     2.775419  s :     2.775419
      pz      :     1.013004  p :     3.033350
      px      :     1.002097
      py      :     1.018249
      dz2     :     0.102476  d :     0.416708
      dxz     :     0.104098
      dyz     :     0.076636
      dx2y2   :     0.048344
      dxy     :     0.085154
      f0      :     0.007102  f :     0.047774
      f+1     :     0.010758
      f-1     :     0.008023
      f+2     :     0.007187
      f-2     :     0.006016
      f+3     :     0.005128
      f-3     :     0.003560
 48 C s       :     2.782037  s :     2.782037
      pz      :     1.011252  p :     3.023525
      px      :     0.982055
      py      :     1.030218
      dz2     :     0.085879  d :     0.414924
      dxz     :     0.111775
      dyz     :     0.082133
      dx2y2   :     0.079148
      dxy     :     0.055989
      f0      :     0.008949  f :     0.045431
      f+1     :     0.008432
      f-1     :     0.007025
      f+2     :     0.004792
      f-2     :     0.006642
      f+3     :     0.003999
      f-3     :     0.005591
 49 C s       :     2.794034  s :     2.794034
      pz      :     1.019167  p :     3.028824
      px      :     0.984721
      py      :     1.024937
      dz2     :     0.074624  d :     0.392120
      dxz     :     0.093902
      dyz     :     0.081510
      dx2y2   :     0.076335
      dxy     :     0.065749
      f0      :     0.009850  f :     0.043302
      f+1     :     0.007537
      f-1     :     0.004390
      f+2     :     0.005111
      f-2     :     0.005779
      f+3     :     0.004906
      f-3     :     0.005730
 50 H s       :     0.804950  s :     0.804950
      pz      :     0.014077  p :     0.061517
      px      :     0.021986
      py      :     0.025453
 51 H s       :     0.805099  s :     0.805099
      pz      :     0.015399  p :     0.065361
      px      :     0.018515
      py      :     0.031447
 52 H s       :     0.801947  s :     0.801947
      pz      :     0.026620  p :     0.064487
      px      :     0.015334
      py      :     0.022533
 53 H s       :     0.803483  s :     0.803483
      pz      :     0.018852  p :     0.072386
      px      :     0.016753
      py      :     0.036781
 54 H s       :     0.795207  s :     0.795207
      pz      :     0.016235  p :     0.065316
      px      :     0.016243
      py      :     0.032838
 55 H s       :     0.798269  s :     0.798269
      pz      :     0.015608  p :     0.064567
      px      :     0.023522
      py      :     0.025437
 56 H s       :     0.803059  s :     0.803059
      pz      :     0.016137  p :     0.066029
      px      :     0.014892
      py      :     0.035000
 57 H s       :     0.801483  s :     0.801483
      pz      :     0.021701  p :     0.064150
      px      :     0.022350
      py      :     0.020099
 58 H s       :     0.794705  s :     0.794705
      pz      :     0.020216  p :     0.064311
      px      :     0.018143
      py      :     0.025953
 59 H s       :     0.799618  s :     0.799618
      pz      :     0.018734  p :     0.068996
      px      :     0.015232
      py      :     0.035029
 60 C s       :     2.794799  s :     2.794799
      pz      :     1.000979  p :     3.033341
      px      :     1.011429
      py      :     1.020932
      dz2     :     0.060917  d :     0.400881
      dxz     :     0.091366
      dyz     :     0.104244
      dx2y2   :     0.060894
      dxy     :     0.083460
      f0      :     0.005744  f :     0.042287
      f+1     :     0.006163
      f-1     :     0.006735
      f+2     :     0.005872
      f-2     :     0.006327
      f+3     :     0.006407
      f-3     :     0.005038
 61 C s       :     2.807034  s :     2.807034
      pz      :     0.986621  p :     3.031182
      px      :     1.010331
      py      :     1.034231
      dz2     :     0.093345  d :     0.390221
      dxz     :     0.074337
      dyz     :     0.091847
      dx2y2   :     0.095939
      dxy     :     0.034753
      f0      :     0.006063  f :     0.042250
      f+1     :     0.008306
      f-1     :     0.006016
      f+2     :     0.007361
      f-2     :     0.007228
      f+3     :     0.003772
      f-3     :     0.003504
 62 C s       :     2.805527  s :     2.805527
      pz      :     0.986402  p :     3.022153
      px      :     1.012979
      py      :     1.022772
      dz2     :     0.063477  d :     0.388314
      dxz     :     0.096250
      dyz     :     0.084719
      dx2y2   :     0.073185
      dxy     :     0.070684
      f0      :     0.008643  f :     0.040865
      f+1     :     0.005905
      f-1     :     0.003948
      f+2     :     0.004702
      f-2     :     0.006410
      f+3     :     0.006623
      f-3     :     0.004634
 63 C s       :     2.782114  s :     2.782114
      pz      :     1.000953  p :     3.036882
      px      :     1.013046
      py      :     1.022883
      dz2     :     0.083845  d :     0.402841
      dxz     :     0.065347
      dyz     :     0.094948
      dx2y2   :     0.062826
      dxy     :     0.095875
      f0      :     0.006427  f :     0.043226
      f+1     :     0.007343
      f-1     :     0.005565
      f+2     :     0.007137
      f-2     :     0.004907
      f+3     :     0.005977
      f-3     :     0.005871
 64 C s       :     2.810636  s :     2.810636
      pz      :     0.992078  p :     3.026430
      px      :     1.014822
      py      :     1.019530
      dz2     :     0.080208  d :     0.356735
      dxz     :     0.082660
      dyz     :     0.065771
      dx2y2   :     0.079860
      dxy     :     0.048236
      f0      :     0.007115  f :     0.037947
      f+1     :     0.004555
      f-1     :     0.006812
      f+2     :     0.005387
      f-2     :     0.005880
      f+3     :     0.005134
      f-3     :     0.003063
 65 H s       :     0.806620  s :     0.806620
      pz      :     0.026246  p :     0.068633
      px      :     0.018233
      py      :     0.024153
 66 H s       :     0.809930  s :     0.809930
      pz      :     0.020809  p :     0.066287
      px      :     0.022323
      py      :     0.023154
 67 H s       :     0.806512  s :     0.806512
      pz      :     0.012066  p :     0.062556
      px      :     0.036263
      py      :     0.014227
 68 H s       :     0.798506  s :     0.798506
      pz      :     0.019433  p :     0.063903
      px      :     0.014252
      py      :     0.030218
 69 H s       :     0.803520  s :     0.803520
      pz      :     0.019645  p :     0.063187
      px      :     0.023565
      py      :     0.019977
 70 H s       :     0.803882  s :     0.803882
      pz      :     0.017533  p :     0.059736
      px      :     0.012284
      py      :     0.029918
 71 H s       :     0.804664  s :     0.804664
      pz      :     0.028866  p :     0.074998
      px      :     0.017633
      py      :     0.028499
 72 H s       :     0.802971  s :     0.802971
      pz      :     0.014197  p :     0.063937
      px      :     0.027125
      py      :     0.022615
 73 H s       :     0.805713  s :     0.805713
      pz      :     0.014477  p :     0.065613
      px      :     0.017041
      py      :     0.034095
 74 H s       :     0.807342  s :     0.807342
      pz      :     0.019428  p :     0.067418
      px      :     0.033846
      py      :     0.014144
 75 C s       :     2.784958  s :     2.784958
      pz      :     1.019005  p :     3.040923
      px      :     0.987142
      py      :     1.034775
      dz2     :     0.085804  d :     0.405396
      dxz     :     0.098371
      dyz     :     0.069504
      dx2y2   :     0.062359
      dxy     :     0.089358
      f0      :     0.007308  f :     0.044794
      f+1     :     0.008582
      f-1     :     0.005157
      f+2     :     0.006166
      f-2     :     0.006928
      f+3     :     0.006493
      f-3     :     0.004160
 76 C s       :     2.816324  s :     2.816324
      pz      :     1.003837  p :     3.020052
      px      :     0.975194
      py      :     1.041021
      dz2     :     0.053980  d :     0.360348
      dxz     :     0.092339
      dyz     :     0.075453
      dx2y2   :     0.075498
      dxy     :     0.063078
      f0      :     0.005019  f :     0.036979
      f+1     :     0.007594
      f-1     :     0.003253
      f+2     :     0.005264
      f-2     :     0.005972
      f+3     :     0.003936
      f-3     :     0.005941
 77 C s       :     2.785073  s :     2.785073
      pz      :     1.002652  p :     3.031656
      px      :     0.993460
      py      :     1.035544
      dz2     :     0.089022  d :     0.407339
      dxz     :     0.098493
      dyz     :     0.073519
      dx2y2   :     0.056540
      dxy     :     0.089766
      f0      :     0.009171  f :     0.044712
      f+1     :     0.006900
      f-1     :     0.004429
      f+2     :     0.008654
      f-2     :     0.006279
      f+3     :     0.004395
      f-3     :     0.004884
 78 C s       :     2.777221  s :     2.777221
      pz      :     1.020148  p :     3.036526
      px      :     0.982071
      py      :     1.034306
      dz2     :     0.105054  d :     0.409360
      dxz     :     0.077454
      dyz     :     0.063324
      dx2y2   :     0.093122
      dxy     :     0.070404
      f0      :     0.005862  f :     0.045771
      f+1     :     0.006886
      f-1     :     0.007347
      f+2     :     0.008247
      f-2     :     0.005526
      f+3     :     0.006488
      f-3     :     0.005415
 79 C s       :     2.795794  s :     2.795794
      pz      :     1.009137  p :     3.017999
      px      :     0.972793
      py      :     1.036068
      dz2     :     0.088001  d :     0.397101
      dxz     :     0.104685
      dyz     :     0.060923
      dx2y2   :     0.069324
      dxy     :     0.074168
      f0      :     0.006408  f :     0.042398
      f+1     :     0.008485
      f-1     :     0.005861
      f+2     :     0.005264
      f-2     :     0.006598
      f+3     :     0.005647
      f-3     :     0.004135
 80 H s       :     0.800944  s :     0.800944
      pz      :     0.023489  p :     0.065023
      px      :     0.020738
      py      :     0.020796
 81 H s       :     0.805490  s :     0.805490
      pz      :     0.013771  p :     0.064388
      px      :     0.019480
      py      :     0.031137
 82 H s       :     0.806822  s :     0.806822
      pz      :     0.015556  p :     0.061153
      px      :     0.013843
      py      :     0.031754
 83 H s       :     0.806678  s :     0.806678
      pz      :     0.027726  p :     0.070656
      px      :     0.016554
      py      :     0.026376
 84 H s       :     0.807337  s :     0.807337
      pz      :     0.016377  p :     0.065330
      px      :     0.018189
      py      :     0.030764
 85 H s       :     0.805522  s :     0.805522
      pz      :     0.017680  p :     0.067884
      px      :     0.028305
      py      :     0.021899
 86 H s       :     0.803492  s :     0.803492
      pz      :     0.034231  p :     0.070415
      px      :     0.015667
      py      :     0.020517
 87 H s       :     0.800300  s :     0.800300
      pz      :     0.014975  p :     0.065628
      px      :     0.016655
      py      :     0.033998
 88 H s       :     0.805909  s :     0.805909
      pz      :     0.024907  p :     0.060272
      px      :     0.018688
      py      :     0.016677
 89 H s       :     0.803963  s :     0.803963
      pz      :     0.014981  p :     0.066558
      px      :     0.018628
      py      :     0.032949


                      *****************************
                      * 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      6.2054     6.0000    -0.2054     3.9472     3.6309     0.3163
  1 C      6.2489     6.0000    -0.2489     4.0133     3.6891     0.3242
  2 C      6.2443     6.0000    -0.2443     3.9771     3.6482     0.3290
  3 C      6.1990     6.0000    -0.1990     3.9775     3.6542     0.3233
  4 C      6.2362     6.0000    -0.2362     3.9919     3.6727     0.3192
  5 H      0.8900     1.0000     0.1100     0.9773     0.9265     0.0507
  6 H      0.8781     1.0000     0.1219     0.9690     0.9189     0.0501
  7 H      0.8806     1.0000     0.1194     0.9753     0.9241     0.0511
  8 H      0.8757     1.0000     0.1243     0.9709     0.9180     0.0529
  9 H      0.9115     1.0000     0.0885     0.9825     0.9276     0.0549
 10 H      0.8748     1.0000     0.1252     0.9717     0.9202     0.0515
 11 H      0.8819     1.0000     0.1181     0.9774     0.9267     0.0507
 12 H      0.8956     1.0000     0.1044     0.9799     0.9265     0.0534
 13 H      0.8783     1.0000     0.1217     0.9787     0.9309     0.0477
 14 H      0.8758     1.0000     0.1242     0.9682     0.9205     0.0477
 15 C      6.2073     6.0000    -0.2073     3.9746     3.6624     0.3122
 16 C      6.2122     6.0000    -0.2122     3.9913     3.6758     0.3155
 17 C      6.2234     6.0000    -0.2234     3.9781     3.6676     0.3104
 18 C      6.1463     6.0000    -0.1463     3.9882     3.6771     0.3111
 19 C      6.2578     6.0000    -0.2578     3.9966     3.6748     0.3218
 20 H      0.8900     1.0000     0.1100     0.9784     0.9284     0.0500
 21 H      0.8977     1.0000     0.1023     0.9774     0.9267     0.0507
 22 H      0.8924     1.0000     0.1076     0.9750     0.9195     0.0555
 23 H      0.8915     1.0000     0.1085     0.9781     0.9275     0.0506
 24 H      0.9179     1.0000     0.0821     0.9931     0.9387     0.0544
 25 H      0.8899     1.0000     0.1101     0.9776     0.9262     0.0514
 26 H      0.9125     1.0000     0.0875     0.9831     0.9289     0.0542
 27 H      0.8911     1.0000     0.1089     0.9769     0.9281     0.0487
 28 H      0.8894     1.0000     0.1106     0.9766     0.9262     0.0505
 29 H      0.8838     1.0000     0.1162     0.9762     0.9241     0.0522
 30 C      6.1874     6.0000    -0.1874     4.0084     3.6920     0.3164
 31 C      6.2237     6.0000    -0.2237     3.9864     3.6643     0.3221
 32 C      6.2264     6.0000    -0.2264     3.9725     3.6514     0.3211
 33 C      6.2011     6.0000    -0.2011     3.9719     3.6525     0.3194
 34 C      6.2369     6.0000    -0.2369     4.0036     3.6821     0.3215
 35 H      0.8870     1.0000     0.1130     0.9844     0.9356     0.0488
 36 H      0.8881     1.0000     0.1119     0.9804     0.9302     0.0502
 37 H      0.9323     1.0000     0.0677     1.0006     0.9444     0.0562
 38 H      0.8834     1.0000     0.1166     0.9767     0.9285     0.0482
 39 H      0.8974     1.0000     0.1026     0.9788     0.9280     0.0508
 40 H      0.9000     1.0000     0.1000     0.9816     0.9285     0.0531
 41 H      0.8910     1.0000     0.1090     0.9785     0.9239     0.0546
 42 H      0.8794     1.0000     0.1206     0.9782     0.9290     0.0492
 43 H      0.8851     1.0000     0.1149     0.9750     0.9227     0.0523
 44 H      0.8913     1.0000     0.1087     0.9771     0.9235     0.0536
 45 C      6.2547     6.0000    -0.2547     3.9749     3.6489     0.3260
 46 C      6.2111     6.0000    -0.2111     3.9677     3.6445     0.3233
 47 C      6.2062     6.0000    -0.2062     3.9751     3.6617     0.3134
 48 C      6.2727     6.0000    -0.2727     4.0195     3.6980     0.3215
 49 C      6.1347     6.0000    -0.1347     3.9568     3.6369     0.3200
 50 H      0.8772     1.0000     0.1228     0.9773     0.9257     0.0516
 51 H      0.9032     1.0000     0.0968     0.9818     0.9280     0.0538
 52 H      0.8879     1.0000     0.1121     0.9832     0.9314     0.0518
 53 H      0.8981     1.0000     0.1019     0.9845     0.9350     0.0495
 54 H      0.8960     1.0000     0.1040     0.9814     0.9291     0.0523
 55 H      0.8744     1.0000     0.1256     0.9738     0.9239     0.0498
 56 H      0.8772     1.0000     0.1228     0.9699     0.9193     0.0506
 57 H      0.8835     1.0000     0.1165     0.9777     0.9263     0.0514
 58 H      0.9439     1.0000     0.0561     1.0316     0.9745     0.0570
 59 H      0.8890     1.0000     0.1110     0.9800     0.9300     0.0500
 60 C      6.2464     6.0000    -0.2464     3.9543     3.6250     0.3293
 61 C      6.2394     6.0000    -0.2394     3.9615     3.6303     0.3312
 62 C      6.2227     6.0000    -0.2227     3.9912     3.6677     0.3235
 63 C      6.2115     6.0000    -0.2115     3.9923     3.6780     0.3143
 64 C      6.2153     6.0000    -0.2153     3.9884     3.6644     0.3240
 65 H      0.8872     1.0000     0.1128     0.9734     0.9230     0.0503
 66 H      0.8932     1.0000     0.1068     0.9762     0.9231     0.0531
 67 H      0.8824     1.0000     0.1176     0.9723     0.9187     0.0537
 68 H      0.8850     1.0000     0.1150     0.9729     0.9199     0.0530
 69 H      0.8869     1.0000     0.1131     0.9793     0.9268     0.0525
 70 H      0.8811     1.0000     0.1189     0.9754     0.9227     0.0527
 71 H      0.8887     1.0000     0.1113     0.9784     0.9304     0.0480
 72 H      0.8877     1.0000     0.1123     0.9749     0.9237     0.0512
 73 H      0.8876     1.0000     0.1124     0.9794     0.9281     0.0513
 74 H      0.8792     1.0000     0.1208     0.9796     0.9301     0.0495
 75 C      6.2372     6.0000    -0.2372     3.9915     3.6728     0.3187
 76 C      6.2250     6.0000    -0.2250     3.9681     3.6374     0.3307
 77 C      6.2606     6.0000    -0.2606     3.9890     3.6656     0.3234
 78 C      6.1621     6.0000    -0.1621     3.9394     3.6264     0.3130
 79 C      6.2389     6.0000    -0.2389     3.9910     3.6658     0.3252
 80 H      0.8833     1.0000     0.1167     0.9757     0.9251     0.0506
 81 H      0.8733     1.0000     0.1267     0.9736     0.9226     0.0510
 82 H      0.8828     1.0000     0.1172     0.9774     0.9242     0.0532
 83 H      0.8809     1.0000     0.1191     0.9770     0.9273     0.0497
 84 H      0.8835     1.0000     0.1165     0.9721     0.9205     0.0516
 85 H      0.8841     1.0000     0.1159     0.9752     0.9251     0.0501
 86 H      0.9363     1.0000     0.0637     1.0098     0.9544     0.0554
 87 H      0.8847     1.0000     0.1153     0.9766     0.9260     0.0506
 88 H      0.8938     1.0000     0.1062     0.9764     0.9220     0.0545
 89 H      0.8795     1.0000     0.1205     0.9749     0.9244     0.0506

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9258 B(  0-C ,  4-C ) :   0.9014 B(  0-C ,  5-H ) :   0.9360 
B(  0-C ,  6-H ) :   0.9254 B(  1-C ,  2-C ) :   0.9187 B(  1-C ,  7-H ) :   0.9367 
B(  1-C ,  8-H ) :   0.9325 B(  2-C ,  3-C ) :   0.9209 B(  2-C ,  9-H ) :   0.9222 
B(  2-C , 10-H ) :   0.9330 B(  3-C ,  4-C ) :   0.9109 B(  3-C , 11-H ) :   0.9268 
B(  3-C , 12-H ) :   0.9425 B(  4-C , 13-H ) :   0.9318 B(  4-C , 14-H ) :   0.9462 
B( 15-C , 16-C ) :   0.9256 B( 15-C , 19-C ) :   0.9051 B( 15-C , 20-H ) :   0.9377 
B( 15-C , 21-H ) :   0.9449 B( 16-C , 17-C ) :   0.9178 B( 16-C , 22-H ) :   0.9265 
B( 16-C , 23-H ) :   0.9389 B( 17-C , 18-C ) :   0.9199 B( 17-C , 24-H ) :   0.9390 
B( 17-C , 25-H ) :   0.9327 B( 18-C , 19-C ) :   0.9181 B( 18-C , 26-H ) :   0.9366 
B( 18-C , 27-H ) :   0.9343 B( 19-C , 28-H ) :   0.9469 B( 19-C , 29-H ) :   0.9290 
B( 30-C , 31-C ) :   0.9126 B( 30-C , 34-C ) :   0.9279 B( 30-C , 35-H ) :   0.9411 
B( 30-C , 36-H ) :   0.9352 B( 31-C , 32-C ) :   0.9068 B( 31-C , 37-H ) :   0.9413 
B( 31-C , 38-H ) :   0.9485 B( 32-C , 33-C ) :   0.9097 B( 32-C , 39-H ) :   0.9346 
B( 32-C , 40-H ) :   0.9299 B( 33-C , 34-C ) :   0.9254 B( 33-C , 41-H ) :   0.9271 
B( 33-C , 42-H ) :   0.9376 B( 34-C , 43-H ) :   0.9335 B( 34-C , 44-H ) :   0.9363 
B( 45-C , 46-C ) :   0.8960 B( 45-C , 49-C ) :   0.9094 B( 45-C , 50-H ) :   0.9295 
B( 45-C , 51-H ) :   0.9478 B( 46-C , 47-C ) :   0.9126 B( 46-C , 52-H ) :   0.9319 
B( 46-C , 53-H ) :   0.9442 B( 47-C , 48-C ) :   0.9167 B( 47-C , 54-H ) :   0.9388 
B( 47-C , 55-H ) :   0.9313 B( 48-C , 49-C ) :   0.9150 B( 48-C , 56-H ) :   0.9455 
B( 48-C , 57-H ) :   0.9298 B( 49-C , 58-H ) :   0.9371 B( 49-C , 59-H ) :   0.9280 
B( 60-C , 61-C ) :   0.8912 B( 60-C , 64-C ) :   0.9035 B( 60-C , 65-H ) :   0.9454 
B( 60-C , 66-H ) :   0.9376 B( 61-C , 62-C ) :   0.9053 B( 61-C , 67-H ) :   0.9286 
B( 61-C , 68-H ) :   0.9351 B( 62-C , 63-C ) :   0.9263 B( 62-C , 69-H ) :   0.9369 
B( 62-C , 70-H ) :   0.9290 B( 63-C , 64-C ) :   0.9154 B( 63-C , 71-H ) :   0.9444 
B( 63-C , 72-H ) :   0.9326 B( 64-C , 73-H ) :   0.9367 B( 64-C , 74-H ) :   0.9338 
B( 75-C , 76-C ) :   0.9139 B( 75-C , 79-C ) :   0.9200 B( 75-C , 80-H ) :   0.9375 
B( 75-C , 81-H ) :   0.9327 B( 76-C , 77-C ) :   0.9001 B( 76-C , 82-H ) :   0.9298 
B( 76-C , 83-H ) :   0.9402 B( 77-C , 78-C ) :   0.9137 B( 77-C , 84-H ) :   0.9414 
B( 77-C , 85-H ) :   0.9384 B( 78-C , 79-C ) :   0.8965 B( 78-C , 86-H ) :   0.9419 
B( 78-C , 87-H ) :   0.9385 B( 79-C , 88-H ) :   0.9378 B( 79-C , 89-H ) :   0.9396 



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

Total time                : 1798.539 sec
Integral trafo            :   18.916 sec (  1.1%)
FC preparation            :   40.235 sec (  2.2%)
I/O of integrals          :    0.578 sec (  0.0%)
K(i,j) Operators          :  100.130 sec (  5.6%)
T(i,j) pair energies      :    8.528 sec (  0.5%)
V-calculation             :    0.125 sec (  0.0%)
V**(-1/2)                 :    0.857 sec (  0.0%)
Gamma(ia|P)               :   92.243 sec (  5.1%)
Gamma-Trafo               :    6.762 sec (  0.4%)
D(virtual)                :    2.749 sec (  0.2%)
D(internal)               :  277.845 sec ( 15.4%)
W(virtual)                :    5.495 sec (  0.3%)
W(internal)               :  559.742 sec ( 31.1%)
L(virtual)                :   91.150 sec (  5.1%)
L(internal)               :    3.445 sec (  0.2%)
G(D)                      :   22.834 sec (  1.3%)
G(Z)                      :   23.767 sec (  1.3%)
Z-Vector Solution         :   63.341 sec (  3.5%)
3-Index Derivative        :  122.807 sec (  6.8%)
2-Index Derivative        :    1.206 sec (  0.1%)
Separable Gradient (RIJ)  :   24.393 sec (  1.4%)
Separable Gradient (COSX) :  183.629 sec ( 10.2%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.270988677 Eh
---------------------------------------

The final MP2 gradient
  0:   0.00419683   0.02324534  -0.01571510
  1:   0.01543350  -0.00981476   0.04920060
  2:   0.00748995   0.00245283  -0.00579222
  3:  -0.01305961   0.00667889   0.00316914
  4:   0.01873049  -0.02423377   0.01629256
  5:   0.00150962   0.00100002  -0.01238123
  6:  -0.00373830  -0.00161553  -0.00027065
  7:  -0.00183334  -0.00063783  -0.00813530
  8:  -0.00997780  -0.02127651  -0.00641356
  9:  -0.00696947   0.01301156  -0.00807135
 10:  -0.00011303   0.01462834  -0.00711574
 11:  -0.00164718   0.00490583   0.00411991
 12:   0.00259393  -0.00845167  -0.01034983
 13:  -0.00443114  -0.01318077  -0.01558197
 14:  -0.01215108   0.01730672   0.01240240
 15:  -0.01501479  -0.00777608  -0.01559911
 16:   0.04529497  -0.00503525   0.02214657
 17:   0.00252619  -0.00319980   0.03439512
 18:  -0.02528289  -0.02505360  -0.01884134
 19:   0.01403696   0.00965820  -0.00551904
 20:   0.00963520   0.00095459   0.00218854
 21:   0.01383323  -0.00006506  -0.00078882
 22:  -0.03483973   0.01627396  -0.00589044
 23:   0.00155234   0.00570173  -0.00060499
 24:   0.01130349  -0.02020146  -0.00202560
 25:   0.00254639   0.01468508  -0.01315916
 26:   0.00244356   0.02461946  -0.01089517
 27:  -0.01636951   0.01076869  -0.00147637
 28:  -0.00088539  -0.00570383  -0.00784675
 29:  -0.01167974  -0.01187504   0.02179538
 30:   0.00295230   0.03847921  -0.01994211
 31:  -0.04774115  -0.00925825   0.01668824
 32:   0.03388436  -0.02352740   0.00537469
 33:  -0.04994795   0.03528279  -0.01444263
 34:   0.00265769  -0.01542344  -0.02771857
 35:   0.00484960  -0.00902391   0.01925721
 36:   0.00966371  -0.00399759   0.00910333
 37:   0.00684666  -0.01609184   0.00189201
 38:   0.02862926  -0.00888394   0.01594189
 39:   0.00171634   0.00117778  -0.01749288
 40:  -0.01909992   0.01099507  -0.00418835
 41:   0.01522283  -0.02031093   0.00688363
 42:   0.00678833  -0.00573349  -0.00077354
 43:   0.01849484   0.00822611  -0.00310954
 44:  -0.01383957   0.01245421   0.01275108
 45:  -0.01199451  -0.02543912   0.02135021
 46:   0.02382866  -0.02083856  -0.01944215
 47:   0.01620424  -0.01406575   0.03479957
 48:   0.01427076   0.02115788  -0.03331883
 49:  -0.00471883  -0.01076999   0.01014468
 50:  -0.01007281  -0.01330569  -0.01643431
 51:   0.00683044   0.00496179   0.00124263
 52:  -0.01166088   0.01008139  -0.00155515
 53:  -0.01069478   0.02013275   0.01923596
 54:  -0.00599965   0.00693302   0.01551075
 55:  -0.00515719  -0.00680764  -0.01707560
 56:   0.00331018  -0.00446191   0.00512869
 57:   0.00979236   0.00396494   0.00100290
 58:  -0.00825953   0.02673325   0.00451151
 59:  -0.00390198   0.00287275  -0.02074058
 60:   0.01013479   0.03102800  -0.00014742
 61:  -0.00358419  -0.00025468   0.00416925
 62:  -0.02059034  -0.02015648  -0.01379104
 63:   0.00402048  -0.01802833  -0.03769918
 64:  -0.03967889  -0.03756366   0.00568964
 65:   0.01781876   0.00121151  -0.00413113
 66:   0.00086045   0.00348611   0.00687854
 67:   0.02988004  -0.00471405   0.00644388
 68:  -0.00680972  -0.00192214   0.03006886
 69:   0.00771544  -0.00405020  -0.00628477
 70:  -0.00155738   0.02082831  -0.01243048
 71:   0.00353612   0.02520001   0.03128530
 72:  -0.00381999   0.00289351  -0.00699380
 73:   0.00432672  -0.00345720  -0.00136971
 74:   0.00012129   0.00116984  -0.00072266
 75:   0.01906483   0.00986452   0.02151057
 76:   0.02362839   0.02185559  -0.03276430
 77:  -0.00993077   0.03235860   0.04205093
 78:  -0.04147882  -0.02242152  -0.00128292
 79:   0.00157682   0.00424090  -0.04095175
 80:   0.00619153  -0.00192430   0.00083528
 81:   0.01326110  -0.00168751  -0.00597716
 82:  -0.01588062  -0.01848875  -0.00419528
 83:  -0.00517814  -0.00871570   0.01187132
 84:  -0.00741747   0.00180499  -0.00098644
 85:   0.00212895  -0.00897678   0.00474295
 86:  -0.00066338   0.00712932  -0.00833718
 87:  -0.00569322  -0.00296562   0.00133116
 88:   0.01029016  -0.00535743   0.01518598
 89:   0.00930000  -0.00581195  -0.00198633

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.261134
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.5 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.270988677024
-------------------------   --------------------


                            ***************************************
                            *     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  = (33.277394, 33.692840 35.242310)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.19438      -0.33685       0.04214
Nuclear contribution   :     -0.23297       0.38560      -0.08033
                        -----------------------------------------
Total Dipole Moment    :     -0.03859       0.04875      -0.03819
                        -----------------------------------------
Magnitude (a.u.)       :      0.07297
Magnitude (Debye)      :      0.18547



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003969     0.002058     0.001700 
Rotational constants in MHz :   119.001679    61.689213    50.972116 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.029743    -0.066608     0.001803 
x,y,z [Debye]:    -0.075601    -0.169304     0.004582 

 

                         *** 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  = (33.277394, 33.692840 35.242310)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.19427      -0.33604       0.04215
Nuclear contribution   :     -0.23297       0.38560      -0.08033
                        -----------------------------------------
Total Dipole Moment    :     -0.03870       0.04957      -0.03819
                        -----------------------------------------
Magnitude (a.u.)       :      0.07357
Magnitude (Debye)      :      0.18700



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003969     0.002058     0.001700 
Rotational constants in MHz :   119.001679    61.689213    50.972116 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.029725    -0.067259     0.002302 
x,y,z [Debye]:    -0.075554    -0.170959     0.005852 

 

                           *** 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  = (33.277394, 33.692840 35.242310)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.19441      -0.32229       0.03284
Nuclear contribution   :     -0.23297       0.38560      -0.08033
                        -----------------------------------------
Total Dipole Moment    :     -0.03855       0.06332      -0.04749
                        -----------------------------------------
Magnitude (a.u.)       :      0.08804
Magnitude (Debye)      :      0.22378



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003969     0.002058     0.001700 
Rotational constants in MHz :   119.001679    61.689213    50.972116 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.039070    -0.078178     0.010621 
x,y,z [Debye]:    -0.099309    -0.198713     0.026996 

 

Timings for individual modules:

Sum of individual times         ...     2052.710 sec (=  34.212 min)
GTO integral calculation        ...        5.932 sec (=   0.099 min)   0.3 %
SCF iterations                  ...      244.471 sec (=   4.075 min)  11.9 %
MP2 module                      ...     1802.307 sec (=  30.038 min)  87.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 19 seconds 623 msec
