
                                 *****************
                                 * 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  20.5  17.54  23.81  #1
| 14>   C  19.59  18.65  23.29  #2
| 15>   C  19.46  19.64  24.43  #3
| 16>   C  20.3  19.12  25.58  #4
| 17>   C  20.64  17.73  25.37  #5
| 18>   H  21.46  17.62  23.35  #6
| 19>   H  20.18  16.53  23.48  #7
| 20>   H  18.56  18.21  22.97  #8
| 21>   H  20.1  19.14  22.37  #9
| 22>   H  18.46  19.76  24.72  #10
| 23>   H  19.74  20.63  24.02  #11
| 24>   H  19.68  19.17  26.45  #12
| 25>   H  21.23  19.62  25.87  #13
| 26>   H  19.87  17.1  25.88  #14
| 27>   H  21.65  17.68  25.78  #15
| 28>   C  22.55  22.48  20.04  #16
| 29>   C  22.4  21.07  20.81  #17
| 30>   C  23.26  20.97  22.08  #18
| 31>   C  23.98  22.37  22.12  #19
| 32>   C  23.54  23.31  20.88  #20
| 33>   H  21.58  23.02  19.9  #21
| 34>   H  23.07  22.44  19.1  #22
| 35>   H  22.52  20.2  20.12  #23
| 36>   H  21.31  21.11  21.08  #24
| 37>   H  24.01  20.16  22.09  #25
| 38>   H  22.63  20.89  22.94  #26
| 39>   H  25.06  22.22  22.14  #27
| 40>   H  23.67  22.91  23.04  #28
| 41>   H  24.49  23.48  20.31  #29
| 42>   H  23.14  24.14  21.33  #30
| 43>   C  18.96  12.72  19.29  #31
| 44>   C  18.38  13.53  20.45  #32
| 45>   C  19.4  14.24  21.32  #33
| 46>   C  20.81  13.72  20.78  #34
| 47>   C  20.5  13.1  19.46  #35
| 48>   H  18.46  13.12  18.46  #36
| 49>   H  18.67  11.63  19.33  #37
| 50>   H  17.76  12.87  21.08  #38
| 51>   H  17.72  14.36  20.07  #39
| 52>   H  19.24  13.99  22.41  #40
| 53>   H  19.36  15.29  21.18  #41
| 54>   H  21.26  12.95  21.42  #42
| 55>   H  21.55  14.5  20.74  #43
| 56>   H  20.97  12.13  19.38  #44
| 57>   H  20.92  13.73  18.66  #45
| 58>   C  19.71  18.15  30.26  #46
| 59>   C  18.6  17.32  29.59  #47
| 60>   C  18.99  15.85  29.46  #48
| 61>   C  20.24  15.76  30.46  #49
| 62>   C  20.66  17.11  30.88  #50
| 63>   H  19.22  18.8  31.04  #51
| 64>   H  20.21  18.85  29.61  #52
| 65>   H  18.37  17.79  28.65  #53
| 66>   H  17.73  17.31  30.18  #54
| 67>   H  19.35  15.57  28.48  #55
| 68>   H  18.12  15.23  29.76  #56
| 69>   H  21.13  15.37  30.01  #57
| 70>   H  20.02  15.18  31.34  #58
| 71>   H  21.68  17.28  30.43  #59
| 72>   H  20.8  17.21  32  #60
| 73>   C  25.54  15.14  26.07  #61
| 74>   C  25.81  14.13  27.2  #62
| 75>   C  24.52  14.09  28.06  #63
| 76>   C  23.42  15.1  27.5  #64
| 77>   C  24.16  15.76  26.29  #65
| 78>   H  25.56  14.63  25.15  #66
| 79>   H  26.32  15.89  26.17  #67
| 80>   H  26.64  14.53  27.8  #68
| 81>   H  26.12  13.15  26.74  #69
| 82>   H  24.8  14.52  29.01  #70
| 83>   H  24.2  13.11  28.31  #71
| 84>   H  23.2  15.82  28.24  #72
| 85>   H  22.51  14.56  27.27  #73
| 86>   H  24.1  16.83  26.35  #74
| 87>   H  23.55  15.49  25.47  #75
| 88>   C  14.13  16.79  25.01  #76
| 89>   C  15.11  17.66  24.23  #77
| 90>   C  16.31  18.12  25.15  #78
| 91>   C  16.04  17.48  26.56  #79
| 92>   C  14.75  16.67  26.45  #80
| 93>   H  14.1  15.79  24.48  #81
| 94>   H  13.13  17.21  24.96  #82
| 95>   H  14.6  18.52  23.79  #83
| 96>   H  15.4  17.11  23.34  #84
| 97>   H  16.41  19.24  25.25  #85
| 98>   H  17.23  17.69  24.8  #86
| 99>   H  16.13  18.27  27.36  #87
|100>   H  16.87  16.82  26.89  #88
|101>   H  14.04  16.95  27.26  #89
|102>   H  14.83  15.61  26.65  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     20.500000   17.540000   23.810000
  C     19.590000   18.650000   23.290000
  C     19.460000   19.640000   24.430000
  C     20.300000   19.120000   25.580000
  C     20.640000   17.730000   25.370000
  H     21.460000   17.620000   23.350000
  H     20.180000   16.530000   23.480000
  H     18.560000   18.210000   22.970000
  H     20.100000   19.140000   22.370000
  H     18.460000   19.760000   24.720000
  H     19.740000   20.630000   24.020000
  H     19.680000   19.170000   26.450000
  H     21.230000   19.620000   25.870000
  H     19.870000   17.100000   25.880000
  H     21.650000   17.680000   25.780000
  C     22.550000   22.480000   20.040000
  C     22.400000   21.070000   20.810000
  C     23.260000   20.970000   22.080000
  C     23.980000   22.370000   22.120000
  C     23.540000   23.310000   20.880000
  H     21.580000   23.020000   19.900000
  H     23.070000   22.440000   19.100000
  H     22.520000   20.200000   20.120000
  H     21.310000   21.110000   21.080000
  H     24.010000   20.160000   22.090000
  H     22.630000   20.890000   22.940000
  H     25.060000   22.220000   22.140000
  H     23.670000   22.910000   23.040000
  H     24.490000   23.480000   20.310000
  H     23.140000   24.140000   21.330000
  C     18.960000   12.720000   19.290000
  C     18.380000   13.530000   20.450000
  C     19.400000   14.240000   21.320000
  C     20.810000   13.720000   20.780000
  C     20.500000   13.100000   19.460000
  H     18.460000   13.120000   18.460000
  H     18.670000   11.630000   19.330000
  H     17.760000   12.870000   21.080000
  H     17.720000   14.360000   20.070000
  H     19.240000   13.990000   22.410000
  H     19.360000   15.290000   21.180000
  H     21.260000   12.950000   21.420000
  H     21.550000   14.500000   20.740000
  H     20.970000   12.130000   19.380000
  H     20.920000   13.730000   18.660000
  C     19.710000   18.150000   30.260000
  C     18.600000   17.320000   29.590000
  C     18.990000   15.850000   29.460000
  C     20.240000   15.760000   30.460000
  C     20.660000   17.110000   30.880000
  H     19.220000   18.800000   31.040000
  H     20.210000   18.850000   29.610000
  H     18.370000   17.790000   28.650000
  H     17.730000   17.310000   30.180000
  H     19.350000   15.570000   28.480000
  H     18.120000   15.230000   29.760000
  H     21.130000   15.370000   30.010000
  H     20.020000   15.180000   31.340000
  H     21.680000   17.280000   30.430000
  H     20.800000   17.210000   32.000000
  C     25.540000   15.140000   26.070000
  C     25.810000   14.130000   27.200000
  C     24.520000   14.090000   28.060000
  C     23.420000   15.100000   27.500000
  C     24.160000   15.760000   26.290000
  H     25.560000   14.630000   25.150000
  H     26.320000   15.890000   26.170000
  H     26.640000   14.530000   27.800000
  H     26.120000   13.150000   26.740000
  H     24.800000   14.520000   29.010000
  H     24.200000   13.110000   28.310000
  H     23.200000   15.820000   28.240000
  H     22.510000   14.560000   27.270000
  H     24.100000   16.830000   26.350000
  H     23.550000   15.490000   25.470000
  C     14.130000   16.790000   25.010000
  C     15.110000   17.660000   24.230000
  C     16.310000   18.120000   25.150000
  C     16.040000   17.480000   26.560000
  C     14.750000   16.670000   26.450000
  H     14.100000   15.790000   24.480000
  H     13.130000   17.210000   24.960000
  H     14.600000   18.520000   23.790000
  H     15.400000   17.110000   23.340000
  H     16.410000   19.240000   25.250000
  H     17.230000   17.690000   24.800000
  H     16.130000   18.270000   27.360000
  H     16.870000   16.820000   26.890000
  H     14.040000   16.950000   27.260000
  H     14.830000   15.610000   26.650000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   38.739386   33.145796   44.994379
   1 C     6.0000    0    12.011   37.019735   35.243392   44.011722
   2 C     6.0000    0    12.011   36.774071   37.114221   46.166009
   3 C     6.0000    0    12.011   38.361441   36.131564   48.339195
   4 C     6.0000    0    12.011   39.003947   33.504844   47.942352
   5 H     1.0000    0     1.008   40.553523   33.296974   44.125105
   6 H     1.0000    0     1.008   38.134673   31.237173   44.370770
   7 H     1.0000    0     1.008   35.073317   34.411913   43.407009
   8 H     1.0000    0     1.008   37.983495   36.169358   42.273174
   9 H     1.0000    0     1.008   34.884344   37.340988   46.714030
  10 H     1.0000    0     1.008   37.303194   38.985050   45.391222
  11 H     1.0000    0     1.008   37.189810   36.226050   49.983256
  12 H     1.0000    0     1.008   40.118886   37.076427   48.887215
  13 H     1.0000    0     1.008   37.548858   32.314317   48.906112
  14 H     1.0000    0     1.008   40.912571   33.410358   48.717140
  15 C     6.0000    0    12.011   42.613324   42.481043   37.870112
  16 C     6.0000    0    12.011   42.329865   39.816530   39.325201
  17 C     6.0000    0    12.011   43.955030   39.627557   41.725153
  18 C     6.0000    0    12.011   45.315633   42.273174   41.800742
  19 C     6.0000    0    12.011   44.484153   44.049516   39.457482
  20 H     1.0000    0     1.008   40.780290   43.501496   37.605550
  21 H     1.0000    0     1.008   43.595982   42.405454   36.093769
  22 H     1.0000    0     1.008   42.556633   38.172468   38.021290
  23 H     1.0000    0     1.008   40.270064   39.892119   39.835427
  24 H     1.0000    0     1.008   45.372324   38.096879   41.744050
  25 H     1.0000    0     1.008   42.764502   39.476379   43.350318
  26 H     1.0000    0     1.008   47.356537   41.989715   41.838537
  27 H     1.0000    0     1.008   44.729818   43.293626   43.539290
  28 H     1.0000    0     1.008   46.279393   44.370770   38.380338
  29 H     1.0000    0     1.008   43.728263   45.617989   40.307858
  30 C     6.0000    0    12.011   35.829207   24.037316   36.452817
  31 C     6.0000    0    12.011   34.733166   25.567995   38.644899
  32 C     6.0000    0    12.011   36.660687   26.909700   40.288961
  33 C     6.0000    0    12.011   39.325201   25.927043   39.268509
  34 C     6.0000    0    12.011   38.739386   24.755412   36.774071
  35 H     1.0000    0     1.008   34.884344   24.793207   34.884344
  36 H     1.0000    0     1.008   35.281187   21.977515   36.528406
  37 H     1.0000    0     1.008   33.561536   24.320775   39.835427
  38 H     1.0000    0     1.008   33.485947   27.136467   37.926804
  39 H     1.0000    0     1.008   36.358331   26.437269   42.348763
  40 H     1.0000    0     1.008   36.585098   28.893913   40.024400
  41 H     1.0000    0     1.008   40.175578   24.471953   40.477934
  42 H     1.0000    0     1.008   40.723598   27.401029   39.192920
  43 H     1.0000    0     1.008   39.627557   22.922378   36.622892
  44 H     1.0000    0     1.008   39.533071   25.945940   35.262290
  45 C     6.0000    0    12.011   37.246502   34.298529   57.183113
  46 C     6.0000    0    12.011   35.148906   32.730057   55.916996
  47 C     6.0000    0    12.011   35.885899   29.952159   55.671332
  48 C     6.0000    0    12.011   38.248057   29.782084   57.561058
  49 C     6.0000    0    12.011   39.041742   32.333214   58.354743
  50 H     1.0000    0     1.008   36.320536   35.526851   58.657099
  51 H     1.0000    0     1.008   38.191365   35.621338   55.954791
  52 H     1.0000    0     1.008   34.714269   33.618228   54.140654
  53 H     1.0000    0     1.008   33.504844   32.711159   57.031935
  54 H     1.0000    0     1.008   36.566201   29.423036   53.819400
  55 H     1.0000    0     1.008   34.241838   28.780529   56.238250
  56 H     1.0000    0     1.008   39.929913   29.045091   56.710681
  57 H     1.0000    0     1.008   37.832317   28.686043   59.224017
  58 H     1.0000    0     1.008   40.969263   32.654468   57.504366
  59 H     1.0000    0     1.008   39.306304   32.522187   60.471236
  60 C     6.0000    0    12.011   48.263605   28.610454   49.265160
  61 C     6.0000    0    12.011   48.773832   26.701830   51.400551
  62 C     6.0000    0    12.011   46.336085   26.626241   53.025715
  63 C     6.0000    0    12.011   44.257386   28.534865   51.967469
  64 C     6.0000    0    12.011   45.655783   29.782084   49.680900
  65 H     1.0000    0     1.008   48.301400   27.646693   47.526612
  66 H     1.0000    0     1.008   49.737592   30.027748   49.454133
  67 H     1.0000    0     1.008   50.342304   27.457721   52.534387
  68 H     1.0000    0     1.008   49.359647   24.849899   50.531277
  69 H     1.0000    0     1.008   46.865208   27.438823   54.820955
  70 H     1.0000    0     1.008   45.731372   24.774310   53.498147
  71 H     1.0000    0     1.008   43.841646   29.895467   53.365866
  72 H     1.0000    0     1.008   42.537735   27.514413   51.532832
  73 H     1.0000    0     1.008   45.542400   31.804091   49.794284
  74 H     1.0000    0     1.008   44.503050   29.271858   48.131325
  75 C     6.0000    0    12.011   26.701830   31.728502   47.262051
  76 C     6.0000    0    12.011   28.553762   33.372564   45.788064
  77 C     6.0000    0    12.011   30.821433   34.241838   47.526612
  78 C     6.0000    0    12.011   30.311207   33.032413   50.191126
  79 C     6.0000    0    12.011   27.873460   31.501735   49.983256
  80 H     1.0000    0     1.008   26.645138   29.838776   46.260496
  81 H     1.0000    0     1.008   24.812104   32.522187   47.167564
  82 H     1.0000    0     1.008   27.590002   34.997728   44.956585
  83 H     1.0000    0     1.008   29.101782   32.333214   44.106208
  84 H     1.0000    0     1.008   31.010406   36.358331   47.715585
  85 H     1.0000    0     1.008   32.559981   33.429255   46.865208
  86 H     1.0000    0     1.008   30.481283   34.525296   51.702907
  87 H     1.0000    0     1.008   31.879680   31.785194   50.814736
  88 H     1.0000    0     1.008   26.531755   32.030858   51.513934
  89 H     1.0000    0     1.008   28.024639   29.498625   50.361201

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.526630276131     0.00000000     0.00000000
 C      2   1   0     1.515453727436   105.65770467     0.00000000
 C      3   2   1     1.516080472798   107.39840289     0.90099503
 C      4   3   2     1.446305638515   110.47195981   344.58181685
 H      1   2   3     1.067520491607   109.55938378   253.21754975
 H      1   2   3     1.109684639886   112.86672613   140.91583195
 H      2   1   3     1.164860506670   110.24299856   238.58131401
 H      2   1   3     1.160430954430   108.36633627   119.01748300
 H      3   2   1     1.048093507279   111.39429024   239.18411337
 H      3   2   1     1.107519751517   106.48611815   126.46465361
 H      4   3   2     1.069485857784   106.24918238   228.37522676
 H      4   3   2     1.094988584415   120.98751973   109.32543159
 H      5   4   3     1.117989266496   108.26598761   266.90188659
 H      5   4   3     1.091192008768   101.95080254   143.96189635
 C      9   2   1     4.752578247646   155.78282433   257.64090186
 C     16   9   2     1.613536488586    26.36180234    99.15166401
 C     17  16   9     1.537042614894   113.52450551   241.34034803
 C     18  17  16     1.574801574802   102.64793649     0.14790769
 C     16   9   2     1.540973718141   116.26182341    27.62728930
 H     16   9   2     1.118972743189    87.34111908   274.99915919
 H     16   9   2     1.074988372030   130.68596623   161.86211071
 H     17  16   9     1.116870628139   112.07947862   111.02637997
 H     17  16   9     1.123654751247   100.00532020   358.76501866
 H     18  17  16     1.103947462518   115.80726308   240.33163756
 H     18  17  16     1.069065012055   109.86621530   115.29308901
 H     19  18  17     1.090550319793   109.32737836   236.68308377
 H     19  18  17     1.110900535602   109.00122867   117.44609033
 H     20  16   9     1.120847893338   110.42645298   139.43456220
 H     20  16   9     1.025377979089   115.12525973   272.48921698
 C      7   1   2     5.793151128704   150.97510455    58.51505777
 C     31   7   1     1.529084693534    35.19493046   245.44684915
 C     32  31   7     1.517036584925   115.33736950   350.97374910
 C     33  32  31     1.596903253175   104.32025664   353.33000249
 C     34  33  32     1.490939301246   104.54906745    15.37517266
 H     31   7   1     1.048284312579   114.97079775   321.33599020
 H     31   7   1     1.128627485045   131.57826437   176.52784991
 H     32  31   7     1.103131905078   109.23862082   227.44051992
 H     32  31   7     1.126454615153   110.89425284   108.87964452
 H     33  32  31     1.129690223026   110.76510963   232.30488576
 H     33  32  31     1.060047168762   111.25200299   109.68283166
 H     34  33  32     1.097724920005   113.15503724   258.05196142
 H     34  33  32     1.075918212505   112.56850123   140.00863286
 H     35  34  33     1.080833012079   110.38449841   227.43598069
 H     35  34  33     1.101498978665   109.01954996   110.07845009
 C     12   4   3     3.944287007813   140.28929136   174.30824776
 C     46  12   4     1.539447953001    73.35378316   244.95662291
 C     47  46  12     1.526400995807   111.84345122   108.03358358
 C     48  47  46     1.603309078126   101.54511883    15.15377094
 C     49  48  47     1.474889826394   110.38010124   349.37597204
 H     46  12   4     1.127386357909   121.05807082   144.36976577
 H     46  12   4     1.078192932642    41.69453088    68.68545141
 H     47  46  12     1.075825264622   107.39041165   342.71037000
 H     47  46  12     1.051237366155   110.95238030   224.26538910
 H     48  47  46     1.080925529350   114.31645506   260.41150780
 H     48  47  46     1.109639581125   108.34538810   135.81641816
 H     49  48  47     1.070840791154   113.97364365   234.68097543
 H     49  48  47     1.076661506696   112.37803974   110.73645453
 H     50  49  48     1.127741105041   106.37426210   247.12294735
 H     50  49  48     1.133137237937   113.41739240   131.45257272
 C     15   5   4     4.654868419193   145.27698933   193.60163911
 C     61  15   5     1.539447953001   123.38750098   268.08390184
 C     62  61  15     1.550902962793   106.14500782     4.55800782
 C     63  62  61     1.594898115868   111.26237345   358.90086750
 C     61  15   5     1.528790371503    14.83220003   272.15902784
 H     61  15   5     1.052093151769   103.05685745    31.23740944
 H     61  15   5     1.086692228738   103.23615984   149.78104418
 H     62  61  15     1.099499886312   107.11418911   247.57675701
 H     62  61  15     1.126099462747   108.62654771   129.53981120
 H     63  62  61     1.079722186491   105.18413736   247.33611157
 H     63  62  61     1.060801583709   113.91755915   134.31729764
 H     64  63  62     1.055651457632   109.23969823   241.11976429
 H     64  63  62     1.082866566111   109.77809324   122.51370275
 H     65  61  66     1.073359212939   117.56684733   243.19373917
 H     65  61  66     1.057071426158   107.79940311     2.03835353
 C      8   2   1     5.079655500130   140.03233910    81.85571680
 C     76   8   2     1.525024589966    22.28497068   105.71268695
 C     77  76   8     1.580506248010   110.86820983   300.55355959
 C     78  77  76     1.571814238388   105.85716162     0.44870274
 C     79  78  77     1.527186956466   107.24414001     0.76104855
 H     76   8   2     1.132166065558    94.70470353   228.66721928
 H     76   8   2     1.085771615028   132.57735289   110.07675998
 H     77  76   8     1.092382716817   110.80086757   176.72377527
 H     77  76   8     1.085679510721   107.57349271    67.01372868
 H     78  77  76     1.128893263334   114.05242802   239.55043748
 H     78  77  76     1.074150827398   110.12761049   114.66293191
 H     79  78  77     1.127918436767   109.71617386   229.74879359
 H     79  78  77     1.110585431203   112.34287627   121.39997934
 H     80  79  78     1.112924076476   110.67185454   231.57147649
 H     80  79  78     1.081665382639   116.35759861   119.43591736

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.884913129640     0.00000000     0.00000000
 C      2   1   0     2.863792513484   105.65770467     0.00000000
 C      3   2   1     2.864976890574   107.39840289     0.90099503
 C      4   3   2     2.733121562739   110.47195981   344.58181685
 H      1   2   3     2.017321371485   109.55938378   253.21754975
 H      1   2   3     2.097000064404   112.86672613   140.91583195
 H      2   1   3     2.201267341827   110.24299856   238.58131401
 H      2   1   3     2.192896701198   108.36633627   119.01748300
 H      3   2   1     1.980609691498   111.39429024   239.18411337
 H      3   2   1     2.092909018275   106.48611815   126.46465361
 H      4   3   2     2.021035375314   106.24918238   228.37522676
 H      4   3   2     2.069228544315   120.98751973   109.32543159
 H      5   4   3     2.112693534341   108.26598761   266.90188659
 H      5   4   3     2.062054056096   101.95080254   143.96189635
 C      9   2   1     8.981071318083   155.78282433   257.64090186
 C     16   9   2     3.049142070517    26.36180234    99.15166401
 C     17  16   9     2.904589598316   113.52450551   241.34034803
 C     18  17  16     2.975943691644   102.64793649     0.14790769
 C     16   9   2     2.912018306856   116.26182341    27.62728930
 H     16   9   2     2.114552035950    87.34111908   274.99915919
 H     16   9   2     2.031433620287   130.68596623   161.86211071
 H     17  16   9     2.110579614204   112.07947862   111.02637997
 H     17  16   9     2.123399748936   100.00532020   358.76501866
 H     18  17  16     2.086158370396   115.80726308   240.33163756
 H     18  17  16     2.020240092141   109.86621530   115.29308901
 H     19  18  17     2.060841439668   109.32737836   236.68308377
 H     19  18  17     2.099297774314   109.00122867   117.44609033
 H     20  16   9     2.118095556191   110.42645298   139.43456220
 H     20  16   9     1.937683564231   115.12525973   272.48921698
 C      7   1   2    10.947469085667   150.97510455    58.51505777
 C     31   7   1     2.889551306350    35.19493046   245.44684915
 C     32  31   7     2.866783680647   115.33736950   350.97374910
 C     33  32  31     3.017709810868   104.32025664   353.33000249
 C     34  33  32     2.817466961655   104.54906745    15.37517266
 H     31   7   1     1.980970261261   114.97079775   321.33599020
 H     31   7   1     2.132796853952   131.57826437   176.52784991
 H     32  31   7     2.084617190187   109.23862082   227.44051992
 H     32  31   7     2.128690724931   110.89425284   108.87964452
 H     33  32  31     2.134805137687   110.76510963   232.30488576
 H     33  32  31     2.003198837998   111.25200299   109.68283166
 H     34  33  32     2.074399469190   113.15503724   258.05196142
 H     34  33  32     2.033190764133   112.56850123   140.00863286
 H     35  34  33     2.042478389331   110.38449841   227.43598069
 H     35  34  33     2.081531406471   109.01954996   110.07845009
 C     12   4   3     7.453622238350   140.28929136   174.30824776
 C     46  12   4     2.909135028598    73.35378316   244.95662291
 C     47  46  12     2.884479852620   111.84345122   108.03358358
 C     48  47  46     3.029815065687   101.54511883    15.15377094
 C     49  48  47     2.787137849591   110.38010124   349.37597204
 H     46  12   4     2.130451463568   121.05807082   144.36976577
 H     46  12   4     2.037489362224    41.69453088    68.68545141
 H     47  46  12     2.033015118090   107.39041165   342.71037000
 H     47  46  12     1.986550723777   110.95238030   224.26538910
 H     48  47  46     2.042653221635   114.31645506   260.41150780
 H     48  47  46     2.096914915686   108.34538810   135.81641816
 H     49  48  47     2.023595828313   113.97364365   234.68097543
 H     49  48  47     2.034595386590   112.37803974   110.73645453
 H     50  49  48     2.131121838494   106.37426210   247.12294735
 H     50  49  48     2.141319051849   113.41739240   131.45257272
 C     15   5   4     8.796426501714   145.27698933   193.60163911
 C     61  15   5     2.909135028598   123.38750098   268.08390184
 C     62  61  15     2.930781859966   106.14500782     4.55800782
 C     63  62  61     3.013920650498   111.26237345   358.90086750
 C     61  15   5     2.888995118316    14.83220003   272.15902784
 H     61  15   5     1.988167924218   103.05685745    31.23740944
 H     61  15   5     2.053550704176   103.23615984   149.78104418
 H     62  61  15     2.077753669407   107.11418911   247.57675701
 H     62  61  15     2.128019584148   108.62654771   129.53981120
 H     63  62  61     2.040379233186   105.18413736   247.33611157
 H     63  62  61     2.004624475640   113.91755915   134.31729764
 H     64  63  62     1.994892147799   109.23969823   241.11976429
 H     64  63  62     2.046321249529   109.77809324   122.51370275
 H     65  61  66     2.028354955775   117.56684733   243.19373917
 H     65  61  66     1.997575499432   107.79940311     2.03835353
 C      8   2   1     9.599157749912   140.03233910    81.85571680
 C     76   8   2     2.881878822531    22.28497068   105.71268695
 C     77  76   8     2.986723961691   110.86820983   300.55355959
 C     78  77  76     2.970298443952   105.85716162     0.44870274
 C     79  78  77     2.885965103018   107.24414001     0.76104855
 H     76   8   2     2.139483802023    94.70470353   228.66721928
 H     76   8   2     2.051810996388   132.57735289   110.07675998
 H     77  76   8     2.064304168213   110.80086757   176.72377527
 H     77  76   8     2.051636944473   107.57349271    67.01372868
 H     78  77  76     2.133299102129   114.05242802   239.55043748
 H     78  77  76     2.029850890307   110.12761049   114.66293191
 H     79  78  77     2.131456946891   109.71617386   229.74879359
 H     79  78  77     2.098702313296   112.34287627   121.39997934
 H     80  79  78     2.103121712387   110.67185454   231.57147649
 H     80  79  78     2.044051341731   116.35759861   119.43591736

---------------------
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 (  0.6 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     74948
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    135554
          la=0 lb=0:  26422 shell pairs
          la=1 lb=0:  23841 shell pairs
          la=1 lb=1:   5429 shell pairs
          la=2 lb=0:   8559 shell pairs
          la=2 lb=1:   3785 shell pairs
          la=2 lb=2:    668 shell pairs
          la=3 lb=0:   3898 shell pairs
          la=3 lb=1:   1684 shell pairs
          la=3 lb=2:    536 shell pairs
          la=3 lb=3:    126 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2818.142527784644 Eh

SHARK setup successfully completed in   2.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 110.4 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   2818.1425277846 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.866e-05
Time for diagonalization                   ...    0.261 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.235 sec
Total time needed                          ...    0.508 sec

Time for model grid setup =    0.905 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 (   1.1 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 (   2.8 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                  ...    46995
Total number of batches                      ...      786
Average number of points per batch           ...       59
Average number of grid points per atom       ...      522
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                  ...    95804
Total number of batches                      ...     1544
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1064
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                  ...   206763
Total number of batches                      ...     3282
Average number of points per batch           ...       62
Average number of grid points per atom       ...     2297
UseSFitting                                  ... on

Time for X-Grid setup             =    4.283 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4037800295   0.000000000000 0.03233391  0.00041403  0.2211782 0.7000
  1  -1170.0417317717  -0.637951742191 0.02570476  0.00033195  0.1630294 0.7000
                               ***Turning on DIIS***
  2  -1170.4184885394  -0.376756767735 0.01861630  0.00022033  0.1209791 0.7000
  3  -1174.7577411007  -4.339252561358 0.04536084  0.00047042  0.0891429 0.0000
  4  -1170.9707292635   3.787011837294 0.00561059  0.00008653  0.0075316 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  -1171.21702676  -0.2462974943  0.001134  0.001134  0.002762  0.000039
               *** Restarting incremental Fock matrix formation ***
  6  -1171.18917046   0.0278562985  0.000490  0.000605  0.003942  0.000036
  7  -1171.18930065  -0.0001301880  0.000161  0.000320  0.000977  0.000014
  8  -1171.18932086  -0.0000202140  0.000060  0.000050  0.000437  0.000004
  9  -1171.18932208  -0.0000012203  0.000013  0.000015  0.000045  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.450674996 Eh
New exchange energy                            =   -177.450591992 Eh
Exchange energy change after final integration =      0.000083004 Eh
Total energy after final integration           =  -1171.189239064 Eh
Final COS-X integration done in                =    37.908 sec

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

Total Energy       :        -1171.18923906 Eh          -31869.67942 eV

Components:
Nuclear Repulsion  :         2818.14252778 Eh           76685.55680 eV
Electronic Energy  :        -3989.33176685 Eh         -108555.23622 eV
One Electron Energy:        -7189.20746921 Eh         -195628.28079 eV
Two Electron Energy:         3199.87570236 Eh           87073.04457 eV
Max COSX asymmetry :            0.00000632 Eh               0.00017 eV

Virial components:
Potential Energy   :        -2341.49464927 Eh          -63715.30863 eV
Kinetic Energy     :         1170.30541021 Eh           31845.62921 eV
Virial Ratio       :            2.00075521


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

  Last Energy change         ...    1.3845e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.9984e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.7580e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.8635e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.6909e-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     -11.223381      -305.4037 
   1   2.0000     -11.220007      -305.3119 
   2   2.0000     -11.219924      -305.3096 
   3   2.0000     -11.218938      -305.2828 
   4   2.0000     -11.217606      -305.2466 
   5   2.0000     -11.216282      -305.2106 
   6   2.0000     -11.215581      -305.1915 
   7   2.0000     -11.214961      -305.1746 
   8   2.0000     -11.214208      -305.1541 
   9   2.0000     -11.214120      -305.1517 
  10   2.0000     -11.214048      -305.1498 
  11   2.0000     -11.212869      -305.1177 
  12   2.0000     -11.212016      -305.0945 
  13   2.0000     -11.210770      -305.0606 
  14   2.0000     -11.210366      -305.0496 
  15   2.0000     -11.210115      -305.0427 
  16   2.0000     -11.209970      -305.0388 
  17   2.0000     -11.209690      -305.0312 
  18   2.0000     -11.209628      -305.0295 
  19   2.0000     -11.208711      -305.0045 
  20   2.0000     -11.207685      -304.9766 
  21   2.0000     -11.207162      -304.9624 
  22   2.0000     -11.206655      -304.9486 
  23   2.0000     -11.204469      -304.8891 
  24   2.0000     -11.202418      -304.8333 
  25   2.0000     -11.201658      -304.8126 
  26   2.0000     -11.201148      -304.7987 
  27   2.0000     -11.200316      -304.7761 
  28   2.0000     -11.199817      -304.7625 
  29   2.0000     -11.195416      -304.6428 
  30   2.0000      -1.121989       -30.5309 
  31   2.0000      -1.109644       -30.1949 
  32   2.0000      -1.105657       -30.0864 
  33   2.0000      -1.099975       -29.9319 
  34   2.0000      -1.096463       -29.8363 
  35   2.0000      -1.089407       -29.6443 
  36   2.0000      -0.975594       -26.5473 
  37   2.0000      -0.973018       -26.4772 
  38   2.0000      -0.967958       -26.3395 
  39   2.0000      -0.966644       -26.3037 
  40   2.0000      -0.962563       -26.1927 
  41   2.0000      -0.962341       -26.1866 
  42   2.0000      -0.957592       -26.0574 
  43   2.0000      -0.953436       -25.9443 
  44   2.0000      -0.951547       -25.8929 
  45   2.0000      -0.950114       -25.8539 
  46   2.0000      -0.948790       -25.8179 
  47   2.0000      -0.939123       -25.5548 
  48   2.0000      -0.780533       -21.2394 
  49   2.0000      -0.776788       -21.1375 
  50   2.0000      -0.774662       -21.0796 
  51   2.0000      -0.772054       -21.0086 
  52   2.0000      -0.770324       -20.9616 
  53   2.0000      -0.767359       -20.8809 
  54   2.0000      -0.764300       -20.7977 
  55   2.0000      -0.763656       -20.7801 
  56   2.0000      -0.762937       -20.7606 
  57   2.0000      -0.758496       -20.6397 
  58   2.0000      -0.758306       -20.6345 
  59   2.0000      -0.755492       -20.5580 
  60   2.0000      -0.663540       -18.0558 
  61   2.0000      -0.658906       -17.9298 
  62   2.0000      -0.657053       -17.8793 
  63   2.0000      -0.654400       -17.8071 
  64   2.0000      -0.654083       -17.7985 
  65   2.0000      -0.646131       -17.5821 
  66   2.0000      -0.641778       -17.4637 
  67   2.0000      -0.636972       -17.3329 
  68   2.0000      -0.634531       -17.2665 
  69   2.0000      -0.633738       -17.2449 
  70   2.0000      -0.630094       -17.1457 
  71   2.0000      -0.618373       -16.8268 
  72   2.0000      -0.585397       -15.9295 
  73   2.0000      -0.582964       -15.8633 
  74   2.0000      -0.580656       -15.8004 
  75   2.0000      -0.576414       -15.6850 
  76   2.0000      -0.575994       -15.6736 
  77   2.0000      -0.569582       -15.4991 
  78   2.0000      -0.568140       -15.4599 
  79   2.0000      -0.566646       -15.4192 
  80   2.0000      -0.565086       -15.3768 
  81   2.0000      -0.563921       -15.3451 
  82   2.0000      -0.558093       -15.1865 
  83   2.0000      -0.554318       -15.0838 
  84   2.0000      -0.499545       -13.5933 
  85   2.0000      -0.491301       -13.3690 
  86   2.0000      -0.486633       -13.2420 
  87   2.0000      -0.484297       -13.1784 
  88   2.0000      -0.483268       -13.1504 
  89   2.0000      -0.482568       -13.1314 
  90   2.0000      -0.479867       -13.0579 
  91   2.0000      -0.477458       -12.9923 
  92   2.0000      -0.473186       -12.8760 
  93   2.0000      -0.472575       -12.8594 
  94   2.0000      -0.469262       -12.7693 
  95   2.0000      -0.468303       -12.7432 
  96   2.0000      -0.467275       -12.7152 
  97   2.0000      -0.465485       -12.6665 
  98   2.0000      -0.463137       -12.6026 
  99   2.0000      -0.462100       -12.5744 
 100   2.0000      -0.461561       -12.5597 
 101   2.0000      -0.458967       -12.4891 
 102   2.0000      -0.457431       -12.4473 
 103   2.0000      -0.455079       -12.3833 
 104   2.0000      -0.453669       -12.3450 
 105   2.0000      -0.452904       -12.3241 
 106   2.0000      -0.450383       -12.2555 
 107   2.0000      -0.449628       -12.2350 
 108   2.0000      -0.448574       -12.2063 
 109   2.0000      -0.447194       -12.1688 
 110   2.0000      -0.446588       -12.1523 
 111   2.0000      -0.442614       -12.0442 
 112   2.0000      -0.438671       -11.9369 
 113   2.0000      -0.434849       -11.8328 
 114   2.0000      -0.433404       -11.7935 
 115   2.0000      -0.432742       -11.7755 
 116   2.0000      -0.431705       -11.7473 
 117   2.0000      -0.430917       -11.7259 
 118   2.0000      -0.428274       -11.6539 
 119   2.0000      -0.423057       -11.5120 
 120   0.0000       0.105053         2.8586 
 121   0.0000       0.119640         3.2556 
 122   0.0000       0.120595         3.2816 
 123   0.0000       0.127380         3.4662 
 124   0.0000       0.138682         3.7737 
 125   0.0000       0.141068         3.8386 
 126   0.0000       0.142831         3.8866 
 127   0.0000       0.149385         4.0650 
 128   0.0000       0.149991         4.0815 
 129   0.0000       0.155326         4.2266 
 130   0.0000       0.160184         4.3588 
 131   0.0000       0.162493         4.4217 
 132   0.0000       0.165552         4.5049 
 133   0.0000       0.169349         4.6082 
 134   0.0000       0.171496         4.6667 
 135   0.0000       0.175789         4.7835 
 136   0.0000       0.176660         4.8072 
 137   0.0000       0.178601         4.8600 
 138   0.0000       0.181754         4.9458 
 139   0.0000       0.185453         5.0464 
 140   0.0000       0.188537         5.1304 
 141   0.0000       0.190899         5.1946 
 142   0.0000       0.192843         5.2475 
 143   0.0000       0.193120         5.2551 
 144   0.0000       0.195599         5.3225 
 145   0.0000       0.197089         5.3631 
 146   0.0000       0.198110         5.3908 
 147   0.0000       0.202921         5.5218 
 148   0.0000       0.204098         5.5538 
 149   0.0000       0.206202         5.6110 
 150   0.0000       0.209393         5.6979 
 151   0.0000       0.212042         5.7700 
 152   0.0000       0.215572         5.8660 
 153   0.0000       0.216752         5.8981 
 154   0.0000       0.218810         5.9541 
 155   0.0000       0.219928         5.9846 
 156   0.0000       0.226694         6.1687 
 157   0.0000       0.232805         6.3349 
 158   0.0000       0.234609         6.3840 
 159   0.0000       0.237669         6.4673 
 160   0.0000       0.242390         6.5958 
 161   0.0000       0.243974         6.6389 
 162   0.0000       0.248412         6.7596 
 163   0.0000       0.253201         6.8899 
 164   0.0000       0.256446         6.9782 
 165   0.0000       0.258047         7.0218 
 166   0.0000       0.264349         7.1933 
 167   0.0000       0.266485         7.2514 
 168   0.0000       0.269676         7.3383 
 169   0.0000       0.270314         7.3556 
 170   0.0000       0.272901         7.4260 
 171   0.0000       0.276234         7.5167 
 172   0.0000       0.277233         7.5439 
 173   0.0000       0.278706         7.5840 
 174   0.0000       0.280139         7.6230 
 175   0.0000       0.282375         7.6838 
 176   0.0000       0.284112         7.7311 
 177   0.0000       0.284890         7.7523 
 178   0.0000       0.287925         7.8348 
 179   0.0000       0.291087         7.9209 
 180   0.0000       0.291644         7.9360 
 181   0.0000       0.293425         7.9845 
 182   0.0000       0.297219         8.0877 
 183   0.0000       0.300227         8.1696 
 184   0.0000       0.302224         8.2239 
 185   0.0000       0.304439         8.2842 
 186   0.0000       0.306190         8.3319 
 187   0.0000       0.306508         8.3405 
 188   0.0000       0.314509         8.5582 
 189   0.0000       0.314811         8.5664 
 190   0.0000       0.317140         8.6298 
 191   0.0000       0.322352         8.7717 
 192   0.0000       0.324763         8.8373 
 193   0.0000       0.326221         8.8769 
 194   0.0000       0.330529         8.9942 
 195   0.0000       0.332798         9.0559 
 196   0.0000       0.334531         9.1031 
 197   0.0000       0.337065         9.1720 
 198   0.0000       0.339750         9.2451 
 199   0.0000       0.341310         9.2875 
 200   0.0000       0.342170         9.3109 
 201   0.0000       0.347075         9.4444 
 202   0.0000       0.348472         9.4824 
 203   0.0000       0.350258         9.5310 
 204   0.0000       0.355373         9.6702 
 205   0.0000       0.356638         9.7046 
 206   0.0000       0.357230         9.7207 
 207   0.0000       0.359228         9.7751 
 208   0.0000       0.359993         9.7959 
 209   0.0000       0.362709         9.8698 
 210   0.0000       0.366028         9.9601 
 211   0.0000       0.369711        10.0603 
 212   0.0000       0.376713        10.2509 
 213   0.0000       0.380184        10.3453 
 214   0.0000       0.381810        10.3896 
 215   0.0000       0.383339        10.4312 
 216   0.0000       0.387845        10.5538 
 217   0.0000       0.392750        10.6873 
 218   0.0000       0.396230        10.7820 
 219   0.0000       0.398336        10.8393 
 220   0.0000       0.400372        10.8947 
 221   0.0000       0.401501        10.9254 
 222   0.0000       0.406522        11.0620 
 223   0.0000       0.408233        11.1086 
 224   0.0000       0.412746        11.2314 
 225   0.0000       0.414730        11.2854 
 226   0.0000       0.420933        11.4542 
 227   0.0000       0.423741        11.5306 
 228   0.0000       0.426414        11.6033 
 229   0.0000       0.429855        11.6970 
 230   0.0000       0.433695        11.8014 
 231   0.0000       0.438139        11.9224 
 232   0.0000       0.439607        11.9623 
 233   0.0000       0.449959        12.2440 
 234   0.0000       0.455842        12.4041 
 235   0.0000       0.459558        12.5052 
 236   0.0000       0.461373        12.5546 
 237   0.0000       0.470094        12.7919 
 238   0.0000       0.471735        12.8366 
 239   0.0000       0.473923        12.8961 
 240   0.0000       0.475474        12.9383 
 241   0.0000       0.483438        13.1550 
 242   0.0000       0.485806        13.2195 
 243   0.0000       0.486088        13.2271 
 244   0.0000       0.488789        13.3006 
 245   0.0000       0.497149        13.5281 
 246   0.0000       0.500185        13.6107 
 247   0.0000       0.502053        13.6616 
 248   0.0000       0.506045        13.7702 
 249   0.0000       0.508471        13.8362 
 250   0.0000       0.511256        13.9120 
 251   0.0000       0.512001        13.9323 
 252   0.0000       0.516209        14.0468 
 253   0.0000       0.516589        14.0571 
 254   0.0000       0.520983        14.1767 
 255   0.0000       0.522841        14.2272 
 256   0.0000       0.523977        14.2581 
 257   0.0000       0.526511        14.3271 
 258   0.0000       0.530378        14.4323 
 259   0.0000       0.530810        14.4441 
 260   0.0000       0.534802        14.5527 
 261   0.0000       0.536497        14.5988 
 262   0.0000       0.537367        14.6225 
 263   0.0000       0.543044        14.7770 
 264   0.0000       0.544925        14.8282 
 265   0.0000       0.546395        14.8682 
 266   0.0000       0.547490        14.8980 
 267   0.0000       0.550146        14.9702 
 268   0.0000       0.550685        14.9849 
 269   0.0000       0.555042        15.1035 
 270   0.0000       0.558807        15.2059 
 271   0.0000       0.563928        15.3453 
 272   0.0000       0.565149        15.3785 
 273   0.0000       0.566928        15.4269 
 274   0.0000       0.569520        15.4974 
 275   0.0000       0.570640        15.5279 
 276   0.0000       0.571735        15.5577 
 277   0.0000       0.574723        15.6390 
 278   0.0000       0.575179        15.6514 
 279   0.0000       0.579371        15.7655 
 280   0.0000       0.579705        15.7746 
 281   0.0000       0.583267        15.8715 
 282   0.0000       0.584590        15.9075 
 283   0.0000       0.587770        15.9940 
 284   0.0000       0.588923        16.0254 
 285   0.0000       0.590038        16.0557 
 286   0.0000       0.593205        16.1419 
 287   0.0000       0.595364        16.2007 
 288   0.0000       0.597939        16.2708 
 289   0.0000       0.598984        16.2992 
 290   0.0000       0.601161        16.3584 
 291   0.0000       0.601358        16.3638 
 292   0.0000       0.603271        16.4158 
 293   0.0000       0.605060        16.4645 
 294   0.0000       0.607846        16.5403 
 295   0.0000       0.609180        16.5766 
 296   0.0000       0.611343        16.6355 
 297   0.0000       0.612913        16.6782 
 298   0.0000       0.614555        16.7229 
 299   0.0000       0.616405        16.7732 
 300   0.0000       0.619929        16.8691 
 301   0.0000       0.621402        16.9092 
 302   0.0000       0.621830        16.9209 
 303   0.0000       0.626110        17.0373 
 304   0.0000       0.627749        17.0819 
 305   0.0000       0.628832        17.1114 
 306   0.0000       0.631111        17.1734 
 307   0.0000       0.632241        17.2042 
 308   0.0000       0.635864        17.3027 
 309   0.0000       0.639731        17.4080 
 310   0.0000       0.640876        17.4391 
 311   0.0000       0.642236        17.4761 
 312   0.0000       0.645121        17.5546 
 313   0.0000       0.649543        17.6750 
 314   0.0000       0.650762        17.7081 
 315   0.0000       0.653450        17.7813 
 316   0.0000       0.656882        17.8747 
 317   0.0000       0.662561        18.0292 
 318   0.0000       0.664398        18.0792 
 319   0.0000       0.669468        18.2172 
 320   0.0000       0.671703        18.2780 
 321   0.0000       0.674526        18.3548 
 322   0.0000       0.677932        18.4475 
 323   0.0000       0.680632        18.5210 
 324   0.0000       0.681581        18.5468 
 325   0.0000       0.685391        18.6504 
 326   0.0000       0.685656        18.6577 
 327   0.0000       0.688030        18.7223 
 328   0.0000       0.689736        18.7687 
 329   0.0000       0.694607        18.9012 
 330   0.0000       0.697818        18.9886 
 331   0.0000       0.700631        19.0651 
 332   0.0000       0.704593        19.1730 
 333   0.0000       0.705262        19.1912 
 334   0.0000       0.708513        19.2796 
 335   0.0000       0.712185        19.3795 
 336   0.0000       0.714740        19.4491 
 337   0.0000       0.717164        19.5150 
 338   0.0000       0.718248        19.5445 
 339   0.0000       0.724037        19.7020 
 340   0.0000       0.725328        19.7372 
 341   0.0000       0.728705        19.8291 
 342   0.0000       0.730066        19.8661 
 343   0.0000       0.732807        19.9407 
 344   0.0000       0.734487        19.9864 
 345   0.0000       0.739346        20.1186 
 346   0.0000       0.744266        20.2525 
 347   0.0000       0.746336        20.3088 
 348   0.0000       0.748930        20.3794 
 349   0.0000       0.751548        20.4507 
 350   0.0000       0.755279        20.5522 
 351   0.0000       0.758128        20.6297 
 352   0.0000       0.759380        20.6638 
 353   0.0000       0.762263        20.7422 
 354   0.0000       0.776161        21.1204 
 355   0.0000       0.777422        21.1547 
 356   0.0000       0.783480        21.3196 
 357   0.0000       0.789640        21.4872 
 358   0.0000       0.794877        21.6297 
 359   0.0000       0.795512        21.6470 
 360   0.0000       0.799639        21.7593 
 361   0.0000       0.803507        21.8645 
 362   0.0000       0.811655        22.0863 
 363   0.0000       0.816501        22.2181 
 364   0.0000       0.819747        22.3065 
 365   0.0000       0.823589        22.4110 
 366   0.0000       0.829740        22.5784 
 367   0.0000       0.831554        22.6277 
 368   0.0000       0.839532        22.8448 
 369   0.0000       0.841367        22.8948 
 370   0.0000       0.842198        22.9174 
 371   0.0000       0.847597        23.0643 
 372   0.0000       0.851456        23.1693 
 373   0.0000       0.854577        23.2542 
 374   0.0000       0.859717        23.3941 
 375   0.0000       0.861647        23.4466 
 376   0.0000       0.868666        23.6376 
 377   0.0000       0.872936        23.7538 
 378   0.0000       0.880949        23.9719 
 379   0.0000       0.887449        24.1487 
 380   0.0000       0.895029        24.3550 
 381   0.0000       0.895917        24.3792 
 382   0.0000       0.906744        24.6738 
 383   0.0000       0.910713        24.7818 
 384   0.0000       0.915780        24.9196 
 385   0.0000       0.924213        25.1491 
 386   0.0000       0.930714        25.3260 
 387   0.0000       0.933975        25.4148 
 388   0.0000       0.937160        25.5014 
 389   0.0000       0.939419        25.5629 
 390   0.0000       0.949124        25.8270 
 391   0.0000       0.951217        25.8839 
 392   0.0000       0.955309        25.9953 
 393   0.0000       0.971534        26.4368 
 394   0.0000       0.982511        26.7355 
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 847   0.0000       3.099498        84.3416 
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 849   0.0000       3.101803        84.4044 
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 851   0.0000       3.121426        84.9383 
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 869   0.0000       3.214446        87.4695 
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 937   0.0000       3.473464        94.5178 
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 966   0.0000       3.607537        98.1661 
 967   0.0000       3.609259        98.2129 
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 969   0.0000       3.617198        98.4290 
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 977   0.0000       3.641104        99.0795 
 978   0.0000       3.647259        99.2470 
 979   0.0000       3.650336        99.3307 
 980   0.0000       3.654386        99.4409 
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 982   0.0000       3.658911        99.5640 
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 987   0.0000       3.672816        99.9424 
 988   0.0000       3.677305       100.0645 
 989   0.0000       3.678629       100.1006 
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 1007   0.0000       3.769632       102.5769 
 1008   0.0000       3.774281       102.7034 
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 1020   0.0000       3.804698       103.5311 
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 1025   0.0000       3.822140       104.0057 
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 1028   0.0000       3.831003       104.2469 
 1029   0.0000       3.837179       104.4149 
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 1035   0.0000       3.857252       104.9612 
 1036   0.0000       3.859787       105.0301 
 1037   0.0000       3.862500       105.1040 
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 1040   0.0000       3.882097       105.6372 
 1041   0.0000       3.883567       105.6772 
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 1044   0.0000       3.918656       106.6321 
 1045   0.0000       3.939930       107.2110 
 1046   0.0000       3.945288       107.3567 
 1047   0.0000       3.963340       107.8480 
 1048   0.0000       3.971446       108.0685 
 1049   0.0000       3.979733       108.2940 
 1050   0.0000       3.982069       108.3576 
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 1052   0.0000       3.992842       108.6508 
 1053   0.0000       3.995613       108.7262 
 1054   0.0000       4.000156       108.8498 
 1055   0.0000       4.004221       108.9604 
 1056   0.0000       4.010463       109.1302 
 1057   0.0000       4.010704       109.1368 
 1058   0.0000       4.021180       109.4219 
 1059   0.0000       4.032758       109.7369 
 1060   0.0000       4.044005       110.0430 
 1061   0.0000       4.055539       110.3568 
 1062   0.0000       4.055627       110.3592 
 1063   0.0000       4.059939       110.4766 
 1064   0.0000       4.061990       110.5324 
 1065   0.0000       4.069317       110.7317 
 1066   0.0000       4.084569       111.1468 
 1067   0.0000       4.093918       111.4012 
 1068   0.0000       4.103406       111.6593 
 1069   0.0000       4.108977       111.8109 
 1070   0.0000       4.111304       111.8743 
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 1072   0.0000       4.119404       112.0947 
 1073   0.0000       4.122296       112.1734 
 1074   0.0000       4.125592       112.2631 
 1075   0.0000       4.127526       112.3157 
 1076   0.0000       4.130463       112.3956 
 1077   0.0000       4.134141       112.4957 
 1078   0.0000       4.136927       112.5715 
 1079   0.0000       4.143048       112.7381 
 1080   0.0000       4.153461       113.0214 
 1081   0.0000       4.154580       113.0519 
 1082   0.0000       4.157185       113.1227 
 1083   0.0000       4.165862       113.3589 
 1084   0.0000       4.177284       113.6697 
 1085   0.0000       4.180596       113.7598 
 1086   0.0000       4.183791       113.8467 
 1087   0.0000       4.184223       113.8585 
 1088   0.0000       4.186370       113.9169 
 1089   0.0000       4.195922       114.1768 
 1090   0.0000       4.197854       114.2294 
 1091   0.0000       4.202848       114.3653 
 1092   0.0000       4.204014       114.3970 
 1093   0.0000       4.206176       114.4559 
 1094   0.0000       4.208127       114.5090 
 1095   0.0000       4.210979       114.5866 
 1096   0.0000       4.215720       114.7156 
 1097   0.0000       4.221652       114.8770 
 1098   0.0000       4.225956       114.9941 
 1099   0.0000       4.232154       115.1628 
 1100   0.0000       4.236253       115.2743 
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 1103   0.0000       4.254544       115.7720 
 1104   0.0000       4.255620       115.8013 
 1105   0.0000       4.268473       116.1511 
 1106   0.0000       4.270227       116.1988 
 1107   0.0000       4.272459       116.2595 
 1108   0.0000       4.272947       116.2728 
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 1111   0.0000       4.278688       116.4290 
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 1115   0.0000       4.299177       116.9866 
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 1117   0.0000       4.315317       117.4257 
 1118   0.0000       4.320260       117.5603 
 1119   0.0000       4.321175       117.5851 
 1120   0.0000       4.325421       117.7007 
 1121   0.0000       4.331821       117.8748 
 1122   0.0000       4.340242       118.1040 
 1123   0.0000       4.350313       118.3780 
 1124   0.0000       4.354952       118.5043 
 1125   0.0000       4.360691       118.6604 
 1126   0.0000       4.363370       118.7333 
 1127   0.0000       4.368095       118.8619 
 1128   0.0000       4.368518       118.8734 
 1129   0.0000       4.374356       119.0323 
 1130   0.0000       4.379297       119.1667 
 1131   0.0000       4.380471       119.1987 
 1132   0.0000       4.394147       119.5708 
 1133   0.0000       4.399275       119.7104 
 1134   0.0000       4.408682       119.9663 
 1135   0.0000       4.411023       120.0300 
 1136   0.0000       4.415556       120.1534 
 1137   0.0000       4.423018       120.3564 
 1138   0.0000       4.435418       120.6939 
 1139   0.0000       4.447035       121.0100 
 1140   0.0000       4.457768       121.3020 
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 1143   0.0000       4.478948       121.8784 
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 1145   0.0000       4.481659       121.9522 
 1146   0.0000       4.504386       122.5706 
 1147   0.0000       4.508866       122.6925 
 1148   0.0000       4.515073       122.8614 
 1149   0.0000       4.522828       123.0724 
 1150   0.0000       4.525581       123.1473 
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 1152   0.0000       4.543846       123.6443 
 1153   0.0000       4.549533       123.7991 
 1154   0.0000       4.560287       124.0917 
 1155   0.0000       4.566076       124.2492 
 1156   0.0000       4.570050       124.3574 
 1157   0.0000       4.573551       124.4527 
 1158   0.0000       4.578669       124.5919 
 1159   0.0000       4.584570       124.7525 
 1160   0.0000       4.591710       124.9468 
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 1162   0.0000       4.595267       125.0436 
 1163   0.0000       4.613546       125.5410 
 1164   0.0000       4.615920       125.6056 
 1165   0.0000       4.621617       125.7606 
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 1167   0.0000       4.629509       125.9753 
 1168   0.0000       4.633397       126.0812 
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 1176   0.0000       4.680009       127.3495 
 1177   0.0000       4.685022       127.4859 
 1178   0.0000       4.690241       127.6279 
 1179   0.0000       4.694814       127.7524 
 1180   0.0000       4.695880       127.7814 
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 1182   0.0000       4.721658       128.4828 
 1183   0.0000       4.727408       128.6393 
 1184   0.0000       4.733968       128.8178 
 1185   0.0000       4.740771       129.0029 
 1186   0.0000       4.745135       129.1217 
 1187   0.0000       4.750554       129.2691 
 1188   0.0000       4.754446       129.3751 
 1189   0.0000       4.769153       129.7753 
 1190   0.0000       4.780586       130.0864 
 1191   0.0000       4.802709       130.6884 
 1192   0.0000       4.805196       130.7560 
 1193   0.0000       4.815913       131.0477 
 1194   0.0000       4.818894       131.1288 
 1195   0.0000       4.823209       131.2462 
 1196   0.0000       4.825401       131.3058 
 1197   0.0000       4.834772       131.5608 
 1198   0.0000       4.839793       131.6975 
 1199   0.0000       4.850133       131.9788 
 1200   0.0000       4.852571       132.0452 
 1201   0.0000       4.855927       132.1365 
 1202   0.0000       4.888442       133.0213 
 1203   0.0000       4.904912       133.4694 
 1204   0.0000       4.908669       133.5717 
 1205   0.0000       4.943498       134.5194 
 1206   0.0000       4.954459       134.8177 
 1207   0.0000       5.012685       136.4021 
 1208   0.0000       5.016765       136.5131 
 1209   0.0000       5.023486       136.6960 
 1210   0.0000       5.037877       137.0876 
 1211   0.0000       5.039146       137.1221 
 1212   0.0000       5.045151       137.2855 
 1213   0.0000       5.066542       137.8676 
 1214   0.0000       5.073235       138.0497 
 1215   0.0000       5.077099       138.1549 
 1216   0.0000       5.107162       138.9729 
 1217   0.0000       5.121324       139.3583 
 1218   0.0000       5.132184       139.6538 
 1219   0.0000       5.137980       139.8116 
 1220   0.0000       5.155643       140.2922 
 1221   0.0000       5.171402       140.7210 
 1222   0.0000       5.173537       140.7791 
 1223   0.0000       5.181009       140.9824 
 1224   0.0000       5.181931       141.0075 
 1225   0.0000       5.187962       141.1716 
 1226   0.0000       5.198555       141.4599 
 1227   0.0000       5.205022       141.6359 
 1228   0.0000       5.206273       141.6699 
 1229   0.0000       5.216023       141.9352 
 1230   0.0000       5.225479       142.1925 
 1231   0.0000       5.226958       142.2328 
 1232   0.0000       5.229861       142.3117 
 1233   0.0000       5.245739       142.7438 
 1234   0.0000       5.248488       142.8186 
 1235   0.0000       5.259968       143.1310 
 1236   0.0000       5.264259       143.2478 
 1237   0.0000       5.266543       143.3099 
 1238   0.0000       5.277420       143.6059 
 1239   0.0000       5.286626       143.8564 
 1240   0.0000       5.295302       144.0925 
 1241   0.0000       5.321398       144.8026 
 1242   0.0000       5.329867       145.0331 
 1243   0.0000       5.334001       145.1455 
 1244   0.0000       5.354381       145.7001 
 1245   0.0000       5.359704       145.8450 
 1246   0.0000       5.364657       145.9797 
 1247   0.0000       5.376414       146.2997 
 1248   0.0000       5.388667       146.6331 
 1249   0.0000       5.393472       146.7638 
 1250   0.0000       5.395664       146.8235 
 1251   0.0000       5.398253       146.8939 
 1252   0.0000       5.402733       147.0158 
 1253   0.0000       5.408036       147.1602 
 1254   0.0000       5.414493       147.3358 
 1255   0.0000       5.418414       147.4425 
 1256   0.0000       5.430614       147.7745 
 1257   0.0000       5.448198       148.2530 
 1258   0.0000       5.455187       148.4432 
 1259   0.0000       5.511644       149.9795 
 1260   0.0000      23.221119       631.8788 
 1261   0.0000      23.247684       632.6016 
 1262   0.0000      23.287401       633.6824 
 1263   0.0000      23.300877       634.0491 
 1264   0.0000      23.307091       634.2182 
 1265   0.0000      23.361785       635.7065 
 1266   0.0000      23.503253       639.5560 
 1267   0.0000      23.530350       640.2934 
 1268   0.0000      23.555968       640.9905 
 1269   0.0000      23.557640       641.0360 
 1270   0.0000      23.560172       641.1049 
 1271   0.0000      23.579305       641.6255 
 1272   0.0000      23.581032       641.6725 
 1273   0.0000      23.602966       642.2694 
 1274   0.0000      23.613754       642.5629 
 1275   0.0000      23.615580       642.6126 
 1276   0.0000      23.620106       642.7358 
 1277   0.0000      23.625971       642.8954 
 1278   0.0000      23.631760       643.0529 
 1279   0.0000      23.648530       643.5092 
 1280   0.0000      23.649198       643.5274 
 1281   0.0000      23.654687       643.6768 
 1282   0.0000      23.670508       644.1073 
 1283   0.0000      23.680523       644.3798 
 1284   0.0000      23.683361       644.4570 
 1285   0.0000      23.696737       644.8210 
 1286   0.0000      23.727880       645.6684 
 1287   0.0000      23.760037       646.5435 
 1288   0.0000      23.774069       646.9253 
 1289   0.0000      23.840951       648.7453 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.194651
   1 C :   -0.193755
   2 C :   -0.125949
   3 C :   -0.175533
   4 C :   -0.118742
   5 H :    0.085021
   6 H :    0.084388
   7 H :    0.091945
   8 H :    0.086865
   9 H :    0.078818
  10 H :    0.086106
  11 H :    0.067173
  12 H :    0.082422
  13 H :    0.072648
  14 H :    0.072472
  15 C :   -0.179260
  16 C :   -0.178485
  17 C :   -0.151823
  18 C :   -0.188011
  19 C :   -0.143739
  20 H :    0.090968
  21 H :    0.085484
  22 H :    0.093528
  23 H :    0.077982
  24 H :    0.091269
  25 H :    0.077346
  26 H :    0.084283
  27 H :    0.076403
  28 H :    0.079359
  29 H :    0.084568
  30 C :   -0.186882
  31 C :   -0.141835
  32 C :   -0.183415
  33 C :   -0.172149
  34 C :   -0.141000
  35 H :    0.083833
  36 H :    0.093922
  37 H :    0.076915
  38 H :    0.074336
  39 H :    0.084948
  40 H :    0.083748
  41 H :    0.078663
  42 H :    0.085964
  43 H :    0.073710
  44 H :    0.090117
  45 C :   -0.181952
  46 C :   -0.124171
  47 C :   -0.193232
  48 C :   -0.133068
  49 C :   -0.170606
  50 H :    0.077239
  51 H :    0.090916
  52 H :    0.062424
  53 H :    0.079632
  54 H :    0.085799
  55 H :    0.090557
  56 H :    0.076338
  57 H :    0.081778
  58 H :    0.066874
  59 H :    0.089208
  60 C :   -0.099546
  61 C :   -0.182162
  62 C :   -0.155432
  63 C :   -0.191578
  64 C :   -0.172739
  65 H :    0.079125
  66 H :    0.074505
  67 H :    0.077134
  68 H :    0.082855
  69 H :    0.072717
  70 H :    0.093790
  71 H :    0.069156
  72 H :    0.089164
  73 H :    0.087194
  74 H :    0.076993
  75 C :   -0.154169
  76 C :   -0.174784
  77 C :   -0.122578
  78 C :   -0.229439
  79 C :   -0.155981
  80 H :    0.079555
  81 H :    0.088644
  82 H :    0.081123
  83 H :    0.086029
  84 H :    0.087882
  85 H :    0.063731
  86 H :    0.093313
  87 H :    0.082193
  88 H :    0.085196
  89 H :    0.090397
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.238181
   1 C :   -0.250648
   2 C :   -0.243147
   3 C :   -0.272720
   4 C :   -0.247016
   5 H :    0.117244
   6 H :    0.121517
   7 H :    0.127775
   8 H :    0.130945
   9 H :    0.114512
  10 H :    0.125356
  11 H :    0.126636
  12 H :    0.126149
  13 H :    0.128220
  14 H :    0.131634
  15 C :   -0.237792
  16 C :   -0.239170
  17 C :   -0.245710
  18 C :   -0.225522
  19 C :   -0.233067
  20 H :    0.120550
  21 H :    0.118374
  22 H :    0.119800
  23 H :    0.126294
  24 H :    0.121020
  25 H :    0.117279
  26 H :    0.112417
  27 H :    0.117310
  28 H :    0.125125
  29 H :    0.103552
  30 C :   -0.225036
  31 C :   -0.262938
  32 C :   -0.235344
  33 C :   -0.241590
  34 C :   -0.245878
  35 H :    0.114167
  36 H :    0.122730
  37 H :    0.122031
  38 H :    0.127838
  39 H :    0.124142
  40 H :    0.113665
  41 H :    0.121511
  42 H :    0.116028
  43 H :    0.123820
  44 H :    0.123313
  45 C :   -0.235455
  46 C :   -0.250608
  47 C :   -0.219903
  48 C :   -0.243402
  49 C :   -0.262776
  50 H :    0.125727
  51 H :    0.114457
  52 H :    0.117005
  53 H :    0.119766
  54 H :    0.115449
  55 H :    0.123170
  56 H :    0.122215
  57 H :    0.119092
  58 H :    0.126932
  59 H :    0.125896
  60 C :   -0.239080
  61 C :   -0.240945
  62 C :   -0.232778
  63 C :   -0.220442
  64 C :   -0.241475
  65 H :    0.116527
  66 H :    0.124026
  67 H :    0.121487
  68 H :    0.121941
  69 H :    0.122176
  70 H :    0.108429
  71 H :    0.108136
  72 H :    0.114447
  73 H :    0.113180
  74 H :    0.121955
  75 C :   -0.236589
  76 C :   -0.245939
  77 C :   -0.226034
  78 C :   -0.251038
  79 C :   -0.243702
  80 H :    0.125980
  81 H :    0.117113
  82 H :    0.118616
  83 H :    0.118451
  84 H :    0.123967
  85 H :    0.118618
  86 H :    0.122837
  87 H :    0.121823
  88 H :    0.123317
  89 H :    0.120236

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.776254  s :     2.776254
      pz      :     0.990023  p :     3.026760
      px      :     1.028612
      py      :     1.008126
      dz2     :     0.089698  d :     0.396115
      dxz     :     0.082082
      dyz     :     0.083517
      dx2y2   :     0.093597
      dxy     :     0.047222
      f0      :     0.005890  f :     0.039051
      f+1     :     0.004997
      f-1     :     0.008713
      f+2     :     0.006599
      f-2     :     0.004312
      f+3     :     0.005255
      f-3     :     0.003285
  1 C s       :     2.786051  s :     2.786051
      pz      :     0.999306  p :     3.011441
      px      :     0.999375
      py      :     1.012761
      dz2     :     0.080450  d :     0.410338
      dxz     :     0.072363
      dyz     :     0.098430
      dx2y2   :     0.079196
      dxy     :     0.079898
      f0      :     0.005840  f :     0.042817
      f+1     :     0.005171
      f-1     :     0.008203
      f+2     :     0.004082
      f-2     :     0.007950
      f+3     :     0.003362
      f-3     :     0.008208
  2 C s       :     2.755180  s :     2.755180
      pz      :     1.007002  p :     3.029644
      px      :     1.022808
      py      :     0.999834
      dz2     :     0.101058  d :     0.414472
      dxz     :     0.077884
      dyz     :     0.097835
      dx2y2   :     0.094616
      dxy     :     0.043077
      f0      :     0.010390  f :     0.043851
      f+1     :     0.004723
      f-1     :     0.006225
      f+2     :     0.006467
      f-2     :     0.008284
      f+3     :     0.005145
      f-3     :     0.002618
  3 C s       :     2.743093  s :     2.743093
      pz      :     0.990152  p :     3.018972
      px      :     0.997850
      py      :     1.030970
      dz2     :     0.087942  d :     0.460396
      dxz     :     0.089417
      dyz     :     0.091642
      dx2y2   :     0.080866
      dxy     :     0.110529
      f0      :     0.006675  f :     0.050259
      f+1     :     0.007356
      f-1     :     0.006489
      f+2     :     0.010479
      f-2     :     0.003792
      f+3     :     0.006406
      f-3     :     0.009063
  4 C s       :     2.764809  s :     2.764809
      pz      :     0.980719  p :     3.016228
      px      :     0.999789
      py      :     1.035720
      dz2     :     0.084792  d :     0.419338
      dxz     :     0.076843
      dyz     :     0.098604
      dx2y2   :     0.076421
      dxy     :     0.082678
      f0      :     0.008803  f :     0.046640
      f+1     :     0.005183
      f-1     :     0.007399
      f+2     :     0.005776
      f-2     :     0.005599
      f+3     :     0.007854
      f-3     :     0.006026
  5 H s       :     0.819410  s :     0.819410
      pz      :     0.017724  p :     0.063346
      px      :     0.030931
      py      :     0.014691
  6 H s       :     0.822116  s :     0.822116
      pz      :     0.013083  p :     0.056367
      px      :     0.013908
      py      :     0.029377
  7 H s       :     0.824235  s :     0.824235
      pz      :     0.010022  p :     0.047990
      px      :     0.025747
      py      :     0.012222
  8 H s       :     0.820675  s :     0.820675
      pz      :     0.021821  p :     0.048380
      px      :     0.013564
      py      :     0.012995
  9 H s       :     0.818670  s :     0.818670
      pz      :     0.015902  p :     0.066818
      px      :     0.035314
      py      :     0.015602
 10 H s       :     0.819320  s :     0.819320
      pz      :     0.014566  p :     0.055324
      px      :     0.013367
      py      :     0.027391
 11 H s       :     0.812594  s :     0.812594
      pz      :     0.025863  p :     0.060771
      px      :     0.020621
      py      :     0.014287
 12 H s       :     0.817107  s :     0.817107
      pz      :     0.013610  p :     0.056744
      px      :     0.027148
      py      :     0.015986
 13 H s       :     0.818201  s :     0.818201
      pz      :     0.015037  p :     0.053579
      px      :     0.021128
      py      :     0.017414
 14 H s       :     0.809763  s :     0.809763
      pz      :     0.014498  p :     0.058603
      px      :     0.030873
      py      :     0.013231
 15 C s       :     2.796197  s :     2.796197
      pz      :     1.021806  p :     3.035265
      px      :     1.018063
      py      :     0.995397
      dz2     :     0.080957  d :     0.369458
      dxz     :     0.064392
      dyz     :     0.064404
      dx2y2   :     0.074385
      dxy     :     0.085321
      f0      :     0.002740  f :     0.036872
      f+1     :     0.006924
      f-1     :     0.005032
      f+2     :     0.006986
      f-2     :     0.005054
      f+3     :     0.003542
      f-3     :     0.006593
 16 C s       :     2.801192  s :     2.801192
      pz      :     1.014318  p :     3.023384
      px      :     1.016064
      py      :     0.993002
      dz2     :     0.073134  d :     0.378693
      dxz     :     0.058579
      dyz     :     0.113368
      dx2y2   :     0.096019
      dxy     :     0.037594
      f0      :     0.007428  f :     0.035901
      f+1     :     0.004226
      f-1     :     0.005362
      f+2     :     0.004543
      f-2     :     0.005474
      f+3     :     0.005173
      f-3     :     0.003697
 17 C s       :     2.783895  s :     2.783895
      pz      :     1.017935  p :     3.044519
      px      :     1.019613
      py      :     1.006971
      dz2     :     0.089033  d :     0.378233
      dxz     :     0.086773
      dyz     :     0.051074
      dx2y2   :     0.056047
      dxy     :     0.095306
      f0      :     0.005021  f :     0.039062
      f+1     :     0.006065
      f-1     :     0.006306
      f+2     :     0.006799
      f-2     :     0.004220
      f+3     :     0.004765
      f-3     :     0.005887
 18 C s       :     2.805255  s :     2.805255
      pz      :     1.003899  p :     3.020237
      px      :     1.020854
      py      :     0.995484
      dz2     :     0.075572  d :     0.365164
      dxz     :     0.035786
      dyz     :     0.099727
      dx2y2   :     0.093805
      dxy     :     0.060275
      f0      :     0.003690  f :     0.034866
      f+1     :     0.004798
      f-1     :     0.005579
      f+2     :     0.003069
      f-2     :     0.007230
      f+3     :     0.005379
      f-3     :     0.005121
 19 C s       :     2.789178  s :     2.789178
      pz      :     1.000665  p :     3.034241
      px      :     1.014886
      py      :     1.018690
      dz2     :     0.068136  d :     0.371865
      dxz     :     0.087044
      dyz     :     0.085036
      dx2y2   :     0.068076
      dxy     :     0.063573
      f0      :     0.007527  f :     0.037783
      f+1     :     0.003367
      f-1     :     0.006189
      f+2     :     0.006694
      f-2     :     0.005179
      f+3     :     0.005630
      f-3     :     0.003197
 20 H s       :     0.824326  s :     0.824326
      pz      :     0.011424  p :     0.055124
      px      :     0.027426
      py      :     0.016274
 21 H s       :     0.818723  s :     0.818723
      pz      :     0.029800  p :     0.062903
      px      :     0.019797
      py      :     0.013306
 22 H s       :     0.824324  s :     0.824324
      pz      :     0.019447  p :     0.055876
      px      :     0.011702
      py      :     0.024727
 23 H s       :     0.819023  s :     0.819023
      pz      :     0.011904  p :     0.054683
      px      :     0.031039
      py      :     0.011740
 24 H s       :     0.822046  s :     0.822046
      pz      :     0.011063  p :     0.056934
      px      :     0.022405
      py      :     0.023466
 25 H s       :     0.820001  s :     0.820001
      pz      :     0.027430  p :     0.062721
      px      :     0.021572
      py      :     0.013719
 26 H s       :     0.827603  s :     0.827603
      pz      :     0.012679  p :     0.059980
      px      :     0.034487
      py      :     0.012813
 27 H s       :     0.826033  s :     0.826033
      pz      :     0.026714  p :     0.056657
      px      :     0.013356
      py      :     0.016587
 28 H s       :     0.820343  s :     0.820343
      pz      :     0.016484  p :     0.054532
      px      :     0.026854
      py      :     0.011193
 29 H s       :     0.825153  s :     0.825153
      pz      :     0.021793  p :     0.071295
      px      :     0.019026
      py      :     0.030476
 30 C s       :     2.783969  s :     2.783969
      pz      :     1.031032  p :     3.033280
      px      :     0.988001
      py      :     1.014247
      dz2     :     0.081038  d :     0.369166
      dxz     :     0.082500
      dyz     :     0.045425
      dx2y2   :     0.091604
      dxy     :     0.068598
      f0      :     0.003853  f :     0.038620
      f+1     :     0.006287
      f-1     :     0.006111
      f+2     :     0.005641
      f-2     :     0.006639
      f+3     :     0.004164
      f-3     :     0.005926
 31 C s       :     2.775146  s :     2.775146
      pz      :     1.012930  p :     3.016215
      px      :     0.995831
      py      :     1.007454
      dz2     :     0.081867  d :     0.428090
      dxz     :     0.100820
      dyz     :     0.091614
      dx2y2   :     0.050583
      dxy     :     0.103204
      f0      :     0.009451  f :     0.043488
      f+1     :     0.005888
      f-1     :     0.004222
      f+2     :     0.007152
      f-2     :     0.006059
      f+3     :     0.006389
      f-3     :     0.004326
 32 C s       :     2.785144  s :     2.785144
      pz      :     1.006368  p :     3.027135
      px      :     0.994811
      py      :     1.025956
      dz2     :     0.105627  d :     0.383984
      dxz     :     0.075628
      dyz     :     0.029726
      dx2y2   :     0.106173
      dxy     :     0.066829
      f0      :     0.003502  f :     0.039081
      f+1     :     0.006075
      f-1     :     0.004414
      f+2     :     0.006595
      f-2     :     0.007221
      f+3     :     0.004420
      f-3     :     0.006854
 33 C s       :     2.775442  s :     2.775442
      pz      :     1.024417  p :     3.029585
      px      :     0.985847
      py      :     1.019321
      dz2     :     0.088362  d :     0.395884
      dxz     :     0.080874
      dyz     :     0.083158
      dx2y2   :     0.043889
      dxy     :     0.099601
      f0      :     0.007314  f :     0.040679
      f+1     :     0.008437
      f-1     :     0.004324
      f+2     :     0.006702
      f-2     :     0.004630
      f+3     :     0.005694
      f-3     :     0.003578
 34 C s       :     2.773801  s :     2.773801
      pz      :     1.024417  p :     3.023177
      px      :     0.980837
      py      :     1.017924
      dz2     :     0.088342  d :     0.408036
      dxz     :     0.094592
      dyz     :     0.080091
      dx2y2   :     0.063468
      dxy     :     0.081544
      f0      :     0.006608  f :     0.040864
      f+1     :     0.007615
      f-1     :     0.005539
      f+2     :     0.005605
      f-2     :     0.005468
      f+3     :     0.006387
      f-3     :     0.003640
 35 H s       :     0.818304  s :     0.818304
      pz      :     0.028432  p :     0.067529
      px      :     0.020196
      py      :     0.018901
 36 H s       :     0.823737  s :     0.823737
      pz      :     0.010910  p :     0.053532
      px      :     0.011497
      py      :     0.031125
 37 H s       :     0.821630  s :     0.821630
      pz      :     0.018862  p :     0.056339
      px      :     0.018411
      py      :     0.019067
 38 H s       :     0.819415  s :     0.819415
      pz      :     0.012852  p :     0.052747
      px      :     0.017875
      py      :     0.022020
 39 H s       :     0.823015  s :     0.823015
      pz      :     0.030467  p :     0.052843
      px      :     0.010915
      py      :     0.011461
 40 H s       :     0.822128  s :     0.822128
      pz      :     0.014303  p :     0.064207
      px      :     0.014220
      py      :     0.035684
 41 H s       :     0.820982  s :     0.820982
      pz      :     0.018920  p :     0.057507
      px      :     0.015353
      py      :     0.023234
 42 H s       :     0.822642  s :     0.822642
      pz      :     0.012866  p :     0.061330
      px      :     0.023340
      py      :     0.025123
 43 H s       :     0.815595  s :     0.815595
      pz      :     0.012848  p :     0.060584
      px      :     0.017580
      py      :     0.030157
 44 H s       :     0.819414  s :     0.819414
      pz      :     0.022943  p :     0.057273
      px      :     0.015157
      py      :     0.019173
 45 C s       :     2.777882  s :     2.777882
      pz      :     1.016174  p :     3.022259
      px      :     1.009320
      py      :     0.996765
      dz2     :     0.040371  d :     0.394942
      dxz     :     0.078817
      dyz     :     0.102652
      dx2y2   :     0.070140
      dxy     :     0.102962
      f0      :     0.003499  f :     0.040372
      f+1     :     0.007044
      f-1     :     0.004589
      f+2     :     0.003690
      f-2     :     0.005877
      f+3     :     0.008897
      f-3     :     0.006776
 46 C s       :     2.760816  s :     2.760816
      pz      :     1.018115  p :     3.034579
      px      :     1.008801
      py      :     1.007663
      dz2     :     0.053883  d :     0.412956
      dxz     :     0.074909
      dyz     :     0.088091
      dx2y2   :     0.107083
      dxy     :     0.088990
      f0      :     0.003822  f :     0.042257
      f+1     :     0.003335
      f-1     :     0.006985
      f+2     :     0.007587
      f-2     :     0.004252
      f+3     :     0.009261
      f-3     :     0.007015
 47 C s       :     2.786771  s :     2.786771
      pz      :     1.016023  p :     3.025606
      px      :     0.994850
      py      :     1.014733
      dz2     :     0.076306  d :     0.369568
      dxz     :     0.060564
      dyz     :     0.064150
      dx2y2   :     0.070753
      dxy     :     0.097796
      f0      :     0.003861  f :     0.037957
      f+1     :     0.005126
      f-1     :     0.003645
      f+2     :     0.006822
      f-2     :     0.005058
      f+3     :     0.005310
      f-3     :     0.008134
 48 C s       :     2.767107  s :     2.767107
      pz      :     1.009236  p :     3.028950
      px      :     0.992459
      py      :     1.027255
      dz2     :     0.057407  d :     0.404877
      dxz     :     0.070273
      dyz     :     0.099291
      dx2y2   :     0.082381
      dxy     :     0.095525
      f0      :     0.004320  f :     0.042469
      f+1     :     0.004400
      f-1     :     0.007820
      f+2     :     0.004996
      f-2     :     0.004991
      f+3     :     0.006498
      f-3     :     0.009443
 49 C s       :     2.772803  s :     2.772803
      pz      :     0.997103  p :     3.012954
      px      :     0.990507
      py      :     1.025344
      dz2     :     0.095512  d :     0.431455
      dxz     :     0.047269
      dyz     :     0.080457
      dx2y2   :     0.113393
      dxy     :     0.094824
      f0      :     0.005545  f :     0.045564
      f+1     :     0.001703
      f-1     :     0.004765
      f+2     :     0.009702
      f-2     :     0.007851
      f+3     :     0.008608
      f-3     :     0.007391
 50 H s       :     0.821410  s :     0.821410
      pz      :     0.021120  p :     0.052863
      px      :     0.014988
      py      :     0.016755
 51 H s       :     0.824474  s :     0.824474
      pz      :     0.021471  p :     0.061069
      px      :     0.017513
      py      :     0.022085
 52 H s       :     0.822046  s :     0.822046
      pz      :     0.029536  p :     0.060949
      px      :     0.014299
      py      :     0.017114
 53 H s       :     0.815229  s :     0.815229
      pz      :     0.021515  p :     0.065005
      px      :     0.028617
      py      :     0.014873
 54 H s       :     0.823538  s :     0.823538
      pz      :     0.031341  p :     0.061013
      px      :     0.015761
      py      :     0.013912
 55 H s       :     0.820829  s :     0.820829
      pz      :     0.012951  p :     0.056001
      px      :     0.025171
      py      :     0.017879
 56 H s       :     0.815499  s :     0.815499
      pz      :     0.016853  p :     0.062285
      px      :     0.028689
      py      :     0.016744
 57 H s       :     0.820239  s :     0.820239
      pz      :     0.027736  p :     0.060669
      px      :     0.013847
      py      :     0.019086
 58 H s       :     0.821201  s :     0.821201
      pz      :     0.014208  p :     0.051867
      px      :     0.026537
      py      :     0.011122
 59 H s       :     0.822269  s :     0.822269
      pz      :     0.031271  p :     0.051835
      px      :     0.010646
      py      :     0.009918
 60 C s       :     2.766787  s :     2.766787
      pz      :     1.014316  p :     3.029911
      px      :     1.003019
      py      :     1.012576
      dz2     :     0.092093  d :     0.400058
      dxz     :     0.059650
      dyz     :     0.078074
      dx2y2   :     0.064040
      dxy     :     0.106201
      f0      :     0.004345  f :     0.042323
      f+1     :     0.005395
      f-1     :     0.007188
      f+2     :     0.007923
      f-2     :     0.005543
      f+3     :     0.007022
      f-3     :     0.004908
 61 C s       :     2.786256  s :     2.786256
      pz      :     1.009779  p :     3.021184
      px      :     1.003305
      py      :     1.008101
      dz2     :     0.068820  d :     0.393040
      dxz     :     0.102530
      dyz     :     0.078559
      dx2y2   :     0.078689
      dxy     :     0.064442
      f0      :     0.008368  f :     0.040464
      f+1     :     0.005714
      f-1     :     0.003649
      f+2     :     0.005397
      f-2     :     0.007857
      f+3     :     0.004656
      f-3     :     0.004823
 62 C s       :     2.781448  s :     2.781448
      pz      :     1.010779  p :     3.035541
      px      :     1.004897
      py      :     1.019865
      dz2     :     0.080523  d :     0.378477
      dxz     :     0.078356
      dyz     :     0.055899
      dx2y2   :     0.085125
      dxy     :     0.078575
      f0      :     0.003469  f :     0.037313
      f+1     :     0.006560
      f-1     :     0.005258
      f+2     :     0.004471
      f-2     :     0.006383
      f+3     :     0.006493
      f-3     :     0.004679
 63 C s       :     2.784783  s :     2.784783
      pz      :     1.014862  p :     3.033699
      px      :     1.004924
      py      :     1.013913
      dz2     :     0.070124  d :     0.365055
      dxz     :     0.066537
      dyz     :     0.085503
      dx2y2   :     0.056638
      dxy     :     0.086253
      f0      :     0.005860  f :     0.036905
      f+1     :     0.006172
      f-1     :     0.004285
      f+2     :     0.006098
      f-2     :     0.004527
      f+3     :     0.003736
      f-3     :     0.006228
 64 C s       :     2.767821  s :     2.767821
      pz      :     1.012014  p :     3.038523
      px      :     1.013629
      py      :     1.012880
      dz2     :     0.075124  d :     0.394709
      dxz     :     0.109786
      dyz     :     0.042299
      dx2y2   :     0.104114
      dxy     :     0.063386
      f0      :     0.004025  f :     0.040421
      f+1     :     0.007020
      f-1     :     0.005714
      f+2     :     0.004568
      f-2     :     0.007991
      f+3     :     0.004678
      f-3     :     0.006425
 65 H s       :     0.818799  s :     0.818799
      pz      :     0.030826  p :     0.064674
      px      :     0.013959
      py      :     0.019888
 66 H s       :     0.817137  s :     0.817137
      pz      :     0.012998  p :     0.058837
      px      :     0.023140
      py      :     0.022699
 67 H s       :     0.821266  s :     0.821266
      pz      :     0.018442  p :     0.057247
      px      :     0.023543
      py      :     0.015261
 68 H s       :     0.824687  s :     0.824687
      pz      :     0.014655  p :     0.053371
      px      :     0.011689
      py      :     0.027027
 69 H s       :     0.816513  s :     0.816513
      pz      :     0.028759  p :     0.061311
      px      :     0.015161
      py      :     0.017391
 70 H s       :     0.826587  s :     0.826587
      pz      :     0.016487  p :     0.064985
      px      :     0.015284
      py      :     0.033214
 71 H s       :     0.826693  s :     0.826693
      pz      :     0.025622  p :     0.065170
      px      :     0.014875
      py      :     0.024673
 72 H s       :     0.824606  s :     0.824606
      pz      :     0.013705  p :     0.060948
      px      :     0.028223
      py      :     0.019020
 73 H s       :     0.825048  s :     0.825048
      pz      :     0.014336  p :     0.061773
      px      :     0.012804
      py      :     0.034633
 74 H s       :     0.813053  s :     0.813053
      pz      :     0.026873  p :     0.064991
      px      :     0.021620
      py      :     0.016498
 75 C s       :     2.785588  s :     2.785588
      pz      :     0.996569  p :     3.023528
      px      :     1.014038
      py      :     1.012920
      dz2     :     0.090394  d :     0.387811
      dxz     :     0.072609
      dyz     :     0.086821
      dx2y2   :     0.085213
      dxy     :     0.052774
      f0      :     0.005650  f :     0.039663
      f+1     :     0.008936
      f-1     :     0.004602
      f+2     :     0.007543
      f-2     :     0.005149
      f+3     :     0.002374
      f-3     :     0.005408
 76 C s       :     2.778875  s :     2.778875
      pz      :     0.997007  p :     3.032114
      px      :     1.009953
      py      :     1.025154
      dz2     :     0.072394  d :     0.395692
      dxz     :     0.087037
      dyz     :     0.087914
      dx2y2   :     0.066837
      dxy     :     0.081510
      f0      :     0.004459  f :     0.039259
      f+1     :     0.007494
      f-1     :     0.005948
      f+2     :     0.004999
      f-2     :     0.005132
      f+3     :     0.007969
      f-3     :     0.003258
 77 C s       :     2.793749  s :     2.793749
      pz      :     1.003168  p :     3.030580
      px      :     1.014941
      py      :     1.012472
      dz2     :     0.091562  d :     0.365395
      dxz     :     0.086091
      dyz     :     0.059818
      dx2y2   :     0.083996
      dxy     :     0.043927
      f0      :     0.006350  f :     0.036309
      f+1     :     0.005641
      f-1     :     0.006492
      f+2     :     0.003756
      f-2     :     0.007379
      f+3     :     0.001651
      f-3     :     0.005040
 78 C s       :     2.787012  s :     2.787012
      pz      :     0.995244  p :     3.032584
      px      :     1.015765
      py      :     1.021575
      dz2     :     0.073857  d :     0.392726
      dxz     :     0.071573
      dyz     :     0.100923
      dx2y2   :     0.062772
      dxy     :     0.083600
      f0      :     0.007267  f :     0.038716
      f+1     :     0.005988
      f-1     :     0.004443
      f+2     :     0.006162
      f-2     :     0.004612
      f+3     :     0.005582
      f-3     :     0.004664
 79 C s       :     2.779360  s :     2.779360
      pz      :     0.991449  p :     3.031294
      px      :     1.014552
      py      :     1.025293
      dz2     :     0.082787  d :     0.394550
      dxz     :     0.111003
      dyz     :     0.054477
      dx2y2   :     0.092212
      dxy     :     0.054071
      f0      :     0.006521  f :     0.038498
      f+1     :     0.005642
      f-1     :     0.006201
      f+2     :     0.004062
      f-2     :     0.006092
      f+3     :     0.004985
      f-3     :     0.004995
 80 H s       :     0.821792  s :     0.821792
      pz      :     0.015062  p :     0.052227
      px      :     0.010295
      py      :     0.026871
 81 H s       :     0.822792  s :     0.822792
      pz      :     0.012271  p :     0.060095
      px      :     0.031258
      py      :     0.016565
 82 H s       :     0.822447  s :     0.822447
      pz      :     0.016089  p :     0.058937
      px      :     0.017090
      py      :     0.025759
 83 H s       :     0.821313  s :     0.821313
      pz      :     0.026986  p :     0.060235
      px      :     0.014009
      py      :     0.019241
 84 H s       :     0.822304  s :     0.822304
      pz      :     0.010596  p :     0.053730
      px      :     0.010496
      py      :     0.032638
 85 H s       :     0.818381  s :     0.818381
      pz      :     0.016198  p :     0.063000
      px      :     0.029631
      py      :     0.017171
 86 H s       :     0.822759  s :     0.822759
      pz      :     0.021533  p :     0.054404
      px      :     0.010795
      py      :     0.022076
 87 H s       :     0.821390  s :     0.821390
      pz      :     0.013560  p :     0.056786
      px      :     0.023240
      py      :     0.019986
 88 H s       :     0.820687  s :     0.820687
      pz      :     0.022342  p :     0.055996
      px      :     0.019784
      py      :     0.013870
 89 H s       :     0.818419  s :     0.818419
      pz      :     0.014366  p :     0.061346
      px      :     0.012999
      py      :     0.033981


                      *****************************
                      * 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      6.1947     6.0000    -0.1947     3.9087     3.9087    -0.0000
  1 C      6.1938     6.0000    -0.1938     3.8872     3.8872    -0.0000
  2 C      6.1259     6.0000    -0.1259     3.9006     3.9006     0.0000
  3 C      6.1755     6.0000    -0.1755     3.9170     3.9170     0.0000
  4 C      6.1187     6.0000    -0.1187     3.8905     3.8905    -0.0000
  5 H      0.9150     1.0000     0.0850     0.9732     0.9732    -0.0000
  6 H      0.9156     1.0000     0.0844     0.9822     0.9822    -0.0000
  7 H      0.9081     1.0000     0.0919     0.9692     0.9692     0.0000
  8 H      0.9131     1.0000     0.0869     0.9752     0.9752     0.0000
  9 H      0.9212     1.0000     0.0788     0.9850     0.9850     0.0000
 10 H      0.9139     1.0000     0.0861     0.9725     0.9725    -0.0000
 11 H      0.9328     1.0000     0.0672     0.9726     0.9726     0.0000
 12 H      0.9176     1.0000     0.0824     0.9715     0.9715     0.0000
 13 H      0.9274     1.0000     0.0726     0.9758     0.9758    -0.0000
 14 H      0.9275     1.0000     0.0725     0.9879     0.9879    -0.0000
 15 C      6.1793     6.0000    -0.1793     3.8853     3.8853     0.0000
 16 C      6.1785     6.0000    -0.1785     3.8736     3.8736     0.0000
 17 C      6.1518     6.0000    -0.1518     3.8748     3.8748     0.0000
 18 C      6.1880     6.0000    -0.1880     3.8733     3.8733    -0.0000
 19 C      6.1437     6.0000    -0.1437     3.8615     3.8615     0.0000
 20 H      0.9090     1.0000     0.0910     0.9754     0.9754     0.0000
 21 H      0.9145     1.0000     0.0855     0.9777     0.9777    -0.0000
 22 H      0.9065     1.0000     0.0935     0.9748     0.9748     0.0000
 23 H      0.9220     1.0000     0.0780     0.9758     0.9758     0.0000
 24 H      0.9087     1.0000     0.0913     0.9778     0.9778     0.0000
 25 H      0.9227     1.0000     0.0773     0.9844     0.9844     0.0000
 26 H      0.9157     1.0000     0.0843     0.9760     0.9760    -0.0000
 27 H      0.9236     1.0000     0.0764     0.9754     0.9754     0.0000
 28 H      0.9206     1.0000     0.0794     0.9778     0.9778    -0.0000
 29 H      0.9154     1.0000     0.0846     0.9817     0.9817     0.0000
 30 C      6.1869     6.0000    -0.1869     3.9076     3.9076     0.0000
 31 C      6.1418     6.0000    -0.1418     3.8443     3.8443     0.0000
 32 C      6.1834     6.0000    -0.1834     3.8861     3.8861    -0.0000
 33 C      6.1721     6.0000    -0.1721     3.8921     3.8921    -0.0000
 34 C      6.1410     6.0000    -0.1410     3.8690     3.8690     0.0000
 35 H      0.9162     1.0000     0.0838     0.9841     0.9841     0.0000
 36 H      0.9061     1.0000     0.0939     0.9738     0.9738     0.0000
 37 H      0.9231     1.0000     0.0769     0.9749     0.9749     0.0000
 38 H      0.9257     1.0000     0.0743     0.9725     0.9725     0.0000
 39 H      0.9151     1.0000     0.0849     0.9753     0.9753    -0.0000
 40 H      0.9163     1.0000     0.0837     0.9797     0.9797    -0.0000
 41 H      0.9213     1.0000     0.0787     0.9739     0.9739     0.0000
 42 H      0.9140     1.0000     0.0860     0.9801     0.9801     0.0000
 43 H      0.9263     1.0000     0.0737     0.9776     0.9776     0.0000
 44 H      0.9099     1.0000     0.0901     0.9727     0.9727     0.0000
 45 C      6.1820     6.0000    -0.1820     3.9120     3.9120     0.0000
 46 C      6.1242     6.0000    -0.1242     3.8652     3.8652     0.0000
 47 C      6.1932     6.0000    -0.1932     3.9144     3.9144     0.0000
 48 C      6.1331     6.0000    -0.1331     3.8771     3.8771     0.0000
 49 C      6.1706     6.0000    -0.1706     3.8764     3.8764     0.0000
 50 H      0.9228     1.0000     0.0772     0.9759     0.9759     0.0000
 51 H      0.9091     1.0000     0.0909     0.9739     0.9739     0.0000
 52 H      0.9376     1.0000     0.0624     0.9814     0.9814     0.0000
 53 H      0.9204     1.0000     0.0796     0.9766     0.9766    -0.0000
 54 H      0.9142     1.0000     0.0858     0.9770     0.9770     0.0000
 55 H      0.9094     1.0000     0.0906     0.9798     0.9798    -0.0000
 56 H      0.9237     1.0000     0.0763     0.9828     0.9828     0.0000
 57 H      0.9182     1.0000     0.0818     0.9782     0.9782     0.0000
 58 H      0.9331     1.0000     0.0669     0.9725     0.9725     0.0000
 59 H      0.9108     1.0000     0.0892     0.9717     0.9717     0.0000
 60 C      6.0995     6.0000    -0.0995     3.8962     3.8962     0.0000
 61 C      6.1822     6.0000    -0.1822     3.9118     3.9118    -0.0000
 62 C      6.1554     6.0000    -0.1554     3.8715     3.8715     0.0000
 63 C      6.1916     6.0000    -0.1916     3.8899     3.8899    -0.0000
 64 C      6.1727     6.0000    -0.1727     3.8892     3.8892    -0.0000
 65 H      0.9209     1.0000     0.0791     0.9787     0.9787    -0.0000
 66 H      0.9255     1.0000     0.0745     0.9801     0.9801     0.0000
 67 H      0.9229     1.0000     0.0771     0.9745     0.9745    -0.0000
 68 H      0.9171     1.0000     0.0829     0.9760     0.9760    -0.0000
 69 H      0.9273     1.0000     0.0727     0.9750     0.9750     0.0000
 70 H      0.9062     1.0000     0.0938     0.9778     0.9778    -0.0000
 71 H      0.9308     1.0000     0.0692     0.9821     0.9821    -0.0000
 72 H      0.9108     1.0000     0.0892     0.9754     0.9754    -0.0000
 73 H      0.9128     1.0000     0.0872     0.9708     0.9708    -0.0000
 74 H      0.9230     1.0000     0.0770     0.9801     0.9801    -0.0000
 75 C      6.1542     6.0000    -0.1542     3.9008     3.9008     0.0000
 76 C      6.1748     6.0000    -0.1748     3.8964     3.8964    -0.0000
 77 C      6.1226     6.0000    -0.1226     3.8539     3.8539    -0.0000
 78 C      6.2294     6.0000    -0.2294     3.8812     3.8812    -0.0000
 79 C      6.1560     6.0000    -0.1560     3.8941     3.8941     0.0000
 80 H      0.9204     1.0000     0.0796     0.9745     0.9745     0.0000
 81 H      0.9114     1.0000     0.0886     0.9754     0.9754     0.0000
 82 H      0.9189     1.0000     0.0811     0.9753     0.9753    -0.0000
 83 H      0.9140     1.0000     0.0860     0.9722     0.9722    -0.0000
 84 H      0.9121     1.0000     0.0879     0.9743     0.9743    -0.0000
 85 H      0.9363     1.0000     0.0637     0.9973     0.9973    -0.0000
 86 H      0.9067     1.0000     0.0933     0.9710     0.9710     0.0000
 87 H      0.9178     1.0000     0.0822     0.9700     0.9700     0.0000
 88 H      0.9148     1.0000     0.0852     0.9757     0.9757    -0.0000
 89 H      0.9096     1.0000     0.0904     0.9724     0.9724     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9681 B(  0-C ,  4-C ) :   0.9812 B(  0-C ,  5-H ) :   0.9921 
B(  0-C ,  6-H ) :   0.9914 B(  1-C ,  2-C ) :   0.9692 B(  1-C ,  7-H ) :   0.9894 
B(  1-C ,  8-H ) :   0.9876 B(  2-C ,  3-C ) :   0.9746 B(  2-C ,  9-H ) :   0.9977 
B(  2-C , 10-H ) :   0.9888 B(  3-C ,  4-C ) :   0.9740 B(  3-C , 11-H ) :   0.9985 
B(  3-C , 12-H ) :   0.9913 B(  4-C , 13-H ) :   0.9885 B(  4-C , 14-H ) :   0.9874 
B( 15-C , 16-C ) :   0.9614 B( 15-C , 19-C ) :   0.9635 B( 15-C , 20-H ) :   0.9889 
B( 15-C , 21-H ) :   0.9953 B( 16-C , 17-C ) :   0.9636 B( 16-C , 22-H ) :   0.9854 
B( 16-C , 23-H ) :   0.9977 B( 17-C , 18-C ) :   0.9633 B( 17-C , 24-H ) :   0.9827 
B( 17-C , 25-H ) :   0.9925 B( 18-C , 19-C ) :   0.9596 B( 18-C , 26-H ) :   0.9921 
B( 18-C , 27-H ) :   0.9960 B( 19-C , 28-H ) :   0.9906 B( 19-C , 29-H ) :   0.9905 
B( 30-C , 31-C ) :   0.9566 B( 30-C , 34-C ) :   0.9717 B( 30-C , 35-H ) :   0.9967 
B( 30-C , 36-H ) :   0.9877 B( 31-C , 32-C ) :   0.9598 B( 31-C , 37-H ) :   0.9952 
B( 31-C , 38-H ) :   0.9990 B( 32-C , 33-C ) :   0.9703 B( 32-C , 39-H ) :   0.9835 
B( 32-C , 40-H ) :   0.9941 B( 33-C , 34-C ) :   0.9654 B( 33-C , 41-H ) :   0.9935 
B( 33-C , 42-H ) :   0.9925 B( 34-C , 43-H ) :   0.9961 B( 34-C , 44-H ) :   0.9873 
B( 45-C , 46-C ) :   0.9678 B( 45-C , 49-C ) :   0.9743 B( 45-C , 50-H ) :   0.9908 
B( 45-C , 51-H ) :   0.9922 B( 46-C , 47-C ) :   0.9669 B( 46-C , 52-H ) :   0.9901 
B( 46-C , 53-H ) :   0.9969 B( 47-C , 48-C ) :   0.9721 B( 47-C , 54-H ) :   0.9883 
B( 47-C , 55-H ) :   0.9905 B( 48-C , 49-C ) :   0.9558 B( 48-C , 56-H ) :   1.0019 
B( 48-C , 57-H ) :   0.9936 B( 49-C , 58-H ) :   1.0009 B( 49-C , 59-H ) :   0.9857 
B( 60-C , 61-C ) :   0.9809 B( 60-C , 64-C ) :   0.9658 B( 60-C , 65-H ) :   0.9932 
B( 60-C , 66-H ) :   0.9927 B( 61-C , 62-C ) :   0.9690 B( 61-C , 67-H ) :   0.9957 
B( 61-C , 68-H ) :   0.9861 B( 62-C , 63-C ) :   0.9642 B( 62-C , 69-H ) :   1.0019 
B( 62-C , 70-H ) :   0.9860 B( 63-C , 64-C ) :   0.9655 B( 63-C , 71-H ) :   0.9939 
B( 63-C , 72-H ) :   0.9856 B( 64-C , 73-H ) :   0.9868 B( 64-C , 74-H ) :   1.0036 
B( 75-C , 76-C ) :   0.9704 B( 75-C , 79-C ) :   0.9768 B( 75-C , 80-H ) :   0.9971 
B( 75-C , 81-H ) :   0.9889 B( 76-C , 77-C ) :   0.9642 B( 76-C , 82-H ) :   0.9943 
B( 76-C , 83-H ) :   0.9953 B( 77-C , 78-C ) :   0.9548 B( 77-C , 84-H ) :   0.9830 
B( 77-C , 85-H ) :   0.9963 B( 78-C , 79-C ) :   0.9645 B( 78-C , 86-H ) :   0.9902 
B( 78-C , 87-H ) :   0.9968 B( 79-C , 88-H ) :   0.9918 B( 79-C , 89-H ) :   0.9961 


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

Total SCF time: 0 days 0 hours 3 min 33 sec 

Total time                  ....     213.635 sec
Sum of individual times     ....     209.836 sec  ( 98.2%)

Fock matrix formation       ....     196.071 sec  ( 91.8%)
  Split-RI-J                ....      18.222 sec  (  9.3% of F)
  Chain of spheres X        ....     176.927 sec  ( 90.2% of F)
Diagonalization             ....       2.182 sec  (  1.0%)
Density matrix formation    ....       0.369 sec  (  0.2%)
Population analysis         ....       0.518 sec  (  0.2%)
Initial guess               ....       1.877 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.705 sec  (  0.8%)
SOSCF solution              ....       1.927 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 277.9 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 (    0.130 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.892 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 (    1.588 sec)
  Aux angular momentum 1               ... done (    2.494 sec)
  Aux angular momentum 2               ... done (    2.583 sec)
  Aux angular momentum 3               ... done (    1.706 sec)
  Aux angular momentum 4               ... done (    0.712 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.404 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4226 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     0.806 sec

IA-Transformation
Memory available                       ... 4226 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     6.760 sec

  Phase 2 completed in     8.172 sec
RI-Integral transformation completed in    17.584 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 =  1235.392 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.056425743 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                  ...    24201
Total number of batches                      ...      419
Average number of points per batch           ...       57
Average number of grid points per atom       ...      269

Memory available               ... 4115.7 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6419e-01 (   8.1 sec)
     CP-SCF ITERATION   1:   3.5285e-02 (   8.2 sec)
     CP-SCF ITERATION   2:   7.9101e-03 (   8.3 sec)
     CP-SCF ITERATION   3:   1.6115e-03 (   8.3 sec)
     CP-SCF ITERATION   4:   5.0265e-04 (   8.3 sec)
     CP-SCF ITERATION   5:   9.8591e-05 (   8.3 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                  ...   407655
Total number of batches                      ...     6415
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4530
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 :   -0.202149
   1 C :   -0.202400
   2 C :   -0.134307
   3 C :   -0.183630
   4 C :   -0.126617
   5 H :    0.088841
   6 H :    0.088535
   7 H :    0.095821
   8 H :    0.091047
   9 H :    0.082618
  10 H :    0.090165
  11 H :    0.071464
  12 H :    0.086382
  13 H :    0.076541
  14 H :    0.076791
  15 C :   -0.186862
  16 C :   -0.185865
  17 C :   -0.159018
  18 C :   -0.195787
  19 C :   -0.151052
  20 H :    0.094684
  21 H :    0.089192
  22 H :    0.097294
  23 H :    0.081528
  24 H :    0.094931
  25 H :    0.081279
  26 H :    0.088017
  27 H :    0.080180
  28 H :    0.083055
  29 H :    0.088324
  30 C :   -0.194090
  31 C :   -0.149881
  32 C :   -0.191221
  33 C :   -0.179354
  34 C :   -0.148509
  35 H :    0.087512
  36 H :    0.097517
  37 H :    0.080721
  38 H :    0.078234
  39 H :    0.088756
  40 H :    0.087579
  41 H :    0.082419
  42 H :    0.089691
  43 H :    0.077513
  44 H :    0.093885
  45 C :   -0.189813
  46 C :   -0.131590
  47 C :   -0.200637
  48 C :   -0.140783
  49 C :   -0.178463
  50 H :    0.081046
  51 H :    0.094618
  52 H :    0.066005
  53 H :    0.083671
  54 H :    0.089409
  55 H :    0.094446
  56 H :    0.080186
  57 H :    0.085682
  58 H :    0.070688
  59 H :    0.093054
  60 C :   -0.107772
  61 C :   -0.190044
  62 C :   -0.162688
  63 C :   -0.198501
  64 C :   -0.180507
  65 H :    0.083062
  66 H :    0.078327
  67 H :    0.081047
  68 H :    0.086527
  69 H :    0.076532
  70 H :    0.097434
  71 H :    0.072993
  72 H :    0.092850
  73 H :    0.090955
  74 H :    0.080889
  75 C :   -0.161370
  76 C :   -0.182876
  77 C :   -0.129736
  78 C :   -0.236605
  79 C :   -0.163672
  80 H :    0.083292
  81 H :    0.092342
  82 H :    0.084858
  83 H :    0.089776
  84 H :    0.091872
  85 H :    0.067763
  86 H :    0.097027
  87 H :    0.085994
  88 H :    0.088823
  89 H :    0.094113
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.241760
   1 C :   -0.254668
   2 C :   -0.246300
   3 C :   -0.275209
   4 C :   -0.250273
   5 H :    0.118930
   6 H :    0.123316
   7 H :    0.129557
   8 H :    0.132684
   9 H :    0.116075
  10 H :    0.126984
  11 H :    0.128064
  12 H :    0.127681
  13 H :    0.129808
  14 H :    0.133279
  15 C :   -0.241388
  16 C :   -0.243024
  17 C :   -0.248766
  18 C :   -0.229766
  19 C :   -0.236348
  20 H :    0.122433
  21 H :    0.120115
  22 H :    0.121720
  23 H :    0.127966
  24 H :    0.122865
  25 H :    0.119032
  26 H :    0.114283
  27 H :    0.119111
  28 H :    0.126880
  29 H :    0.105388
  30 C :   -0.228855
  31 C :   -0.266077
  32 C :   -0.239139
  33 C :   -0.244973
  34 C :   -0.249111
  35 H :    0.115916
  36 H :    0.124564
  37 H :    0.123712
  38 H :    0.129481
  39 H :    0.125939
  40 H :    0.115414
  41 H :    0.123183
  42 H :    0.117831
  43 H :    0.125452
  44 H :    0.125073
  45 C :   -0.239181
  46 C :   -0.253418
  47 C :   -0.223946
  48 C :   -0.246496
  49 C :   -0.266050
  50 H :    0.127423
  51 H :    0.116206
  52 H :    0.118623
  53 H :    0.121393
  54 H :    0.117185
  55 H :    0.125007
  56 H :    0.123794
  57 H :    0.120789
  58 H :    0.128461
  59 H :    0.127649
  60 C :   -0.242069
  61 C :   -0.244670
  62 C :   -0.236241
  63 C :   -0.224309
  64 C :   -0.244701
  65 H :    0.118221
  66 H :    0.125664
  67 H :    0.123186
  68 H :    0.123737
  69 H :    0.123767
  70 H :    0.110302
  71 H :    0.109882
  72 H :    0.116279
  73 H :    0.114941
  74 H :    0.123534
  75 C :   -0.240164
  76 C :   -0.249204
  77 C :   -0.229738
  78 C :   -0.254550
  79 C :   -0.247010
  80 H :    0.127692
  81 H :    0.118927
  82 H :    0.120345
  83 H :    0.120162
  84 H :    0.125874
  85 H :    0.120449
  86 H :    0.124631
  87 H :    0.123548
  88 H :    0.125053
  89 H :    0.121946

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.774513  s :     2.774513
      pz      :     0.980556  p :     3.000501
      px      :     1.020246
      py      :     0.999700
      dz2     :     0.095016  d :     0.421869
      dxz     :     0.086936
      dyz     :     0.088247
      dx2y2   :     0.098423
      dxy     :     0.053247
      f0      :     0.007023  f :     0.044877
      f+1     :     0.005774
      f-1     :     0.009427
      f+2     :     0.007333
      f-2     :     0.005089
      f+3     :     0.006145
      f-3     :     0.004086
  1 C s       :     2.784382  s :     2.784382
      pz      :     0.990923  p :     2.985898
      px      :     0.991668
      py      :     1.003306
      dz2     :     0.085345  d :     0.435755
      dxz     :     0.077546
      dyz     :     0.103736
      dx2y2   :     0.083934
      dxy     :     0.085193
      f0      :     0.006589  f :     0.048634
      f+1     :     0.005899
      f-1     :     0.009156
      f+2     :     0.004961
      f-2     :     0.008873
      f+3     :     0.004203
      f-3     :     0.008954
  2 C s       :     2.753461  s :     2.753461
      pz      :     0.997113  p :     3.003039
      px      :     1.014419
      py      :     0.991507
      dz2     :     0.105296  d :     0.439999
      dxz     :     0.083054
      dyz     :     0.103209
      dx2y2   :     0.099684
      dxy     :     0.048756
      f0      :     0.011101  f :     0.049801
      f+1     :     0.005606
      f-1     :     0.007216
      f+2     :     0.007512
      f-2     :     0.009089
      f+3     :     0.005903
      f-3     :     0.003374
  3 C s       :     2.741266  s :     2.741266
      pz      :     0.981575  p :     2.992645
      px      :     0.990076
      py      :     1.020994
      dz2     :     0.092949  d :     0.484951
      dxz     :     0.095036
      dyz     :     0.096003
      dx2y2   :     0.086245
      dxy     :     0.114718
      f0      :     0.007444  f :     0.056348
      f+1     :     0.008329
      f-1     :     0.007337
      f+2     :     0.011269
      f-2     :     0.004710
      f+3     :     0.007270
      f-3     :     0.009989
  4 C s       :     2.763107  s :     2.763107
      pz      :     0.971554  p :     2.990016
      px      :     0.992429
      py      :     1.026032
      dz2     :     0.090527  d :     0.444610
      dxz     :     0.081866
      dyz     :     0.102702
      dx2y2   :     0.082051
      dxy     :     0.087464
      f0      :     0.009858  f :     0.052540
      f+1     :     0.005931
      f-1     :     0.008258
      f+2     :     0.006562
      f-2     :     0.006284
      f+3     :     0.008731
      f-3     :     0.006916
  5 H s       :     0.811979  s :     0.811979
      pz      :     0.019426  p :     0.069091
      px      :     0.033607
      py      :     0.016058
  6 H s       :     0.814701  s :     0.814701
      pz      :     0.014613  p :     0.061982
      px      :     0.015350
      py      :     0.032019
  7 H s       :     0.816830  s :     0.816830
      pz      :     0.011553  p :     0.053612
      px      :     0.028259
      py      :     0.013800
  8 H s       :     0.813332  s :     0.813332
      pz      :     0.024177  p :     0.053985
      px      :     0.015175
      py      :     0.014633
  9 H s       :     0.811369  s :     0.811369
      pz      :     0.017423  p :     0.072556
      px      :     0.038101
      py      :     0.017032
 10 H s       :     0.812015  s :     0.812015
      pz      :     0.016152  p :     0.061001
      px      :     0.014805
      py      :     0.030045
 11 H s       :     0.805293  s :     0.805293
      pz      :     0.028418  p :     0.066643
      px      :     0.022520
      py      :     0.015705
 12 H s       :     0.809884  s :     0.809884
      pz      :     0.015117  p :     0.062434
      px      :     0.029599
      py      :     0.017718
 13 H s       :     0.810890  s :     0.810890
      pz      :     0.016788  p :     0.059302
      px      :     0.023201
      py      :     0.019313
 14 H s       :     0.802517  s :     0.802517
      pz      :     0.016124  p :     0.064204
      px      :     0.033480
      py      :     0.014600
 15 C s       :     2.794493  s :     2.794493
      pz      :     1.013236  p :     3.009170
      px      :     1.010097
      py      :     0.985837
      dz2     :     0.085676  d :     0.395209
      dxz     :     0.070024
      dyz     :     0.069998
      dx2y2   :     0.079350
      dxy     :     0.090161
      f0      :     0.003539  f :     0.042516
      f+1     :     0.007725
      f-1     :     0.005752
      f+2     :     0.007806
      f-2     :     0.005923
      f+3     :     0.004288
      f-3     :     0.007483
 16 C s       :     2.799420  s :     2.799420
      pz      :     1.005114  p :     2.997649
      px      :     1.008059
      py      :     0.984476
      dz2     :     0.078085  d :     0.404376
      dxz     :     0.064310
      dyz     :     0.117741
      dx2y2   :     0.101206
      dxy     :     0.043034
      f0      :     0.008157  f :     0.041578
      f+1     :     0.005140
      f-1     :     0.006125
      f+2     :     0.005688
      f-2     :     0.006143
      f+3     :     0.005904
      f-3     :     0.004420
 17 C s       :     2.782187  s :     2.782187
      pz      :     1.008861  p :     3.017778
      px      :     1.011039
      py      :     0.997877
      dz2     :     0.094080  d :     0.404011
      dxz     :     0.092081
      dyz     :     0.056113
      dx2y2   :     0.061435
      dxy     :     0.100302
      f0      :     0.005776  f :     0.044790
      f+1     :     0.007185
      f-1     :     0.007035
      f+2     :     0.007509
      f-2     :     0.004957
      f+3     :     0.005703
      f-3     :     0.006626
 18 C s       :     2.803452  s :     2.803452
      pz      :     0.995531  p :     2.994792
      px      :     1.013151
      py      :     0.986110
      dz2     :     0.080791  d :     0.391061
      dxz     :     0.041515
      dyz     :     0.104418
      dx2y2   :     0.098572
      dxy     :     0.065766
      f0      :     0.004392  f :     0.040461
      f+1     :     0.005537
      f-1     :     0.006604
      f+2     :     0.003817
      f-2     :     0.007908
      f+3     :     0.006351
      f-3     :     0.005851
 19 C s       :     2.787409  s :     2.787409
      pz      :     0.991659  p :     3.008105
      px      :     1.006551
      py      :     1.009895
      dz2     :     0.072820  d :     0.397428
      dxz     :     0.092020
      dyz     :     0.090536
      dx2y2   :     0.073107
      dxy     :     0.068945
      f0      :     0.008236  f :     0.043407
      f+1     :     0.004111
      f-1     :     0.006960
      f+2     :     0.007575
      f-2     :     0.006225
      f+3     :     0.006375
      f-3     :     0.003925
 20 H s       :     0.816990  s :     0.816990
      pz      :     0.012774  p :     0.060577
      px      :     0.029844
      py      :     0.017959
 21 H s       :     0.811385  s :     0.811385
      pz      :     0.032384  p :     0.068499
      px      :     0.021446
      py      :     0.014669
 22 H s       :     0.816902  s :     0.816902
      pz      :     0.021360  p :     0.061378
      px      :     0.013022
      py      :     0.026996
 23 H s       :     0.811594  s :     0.811594
      pz      :     0.013380  p :     0.060440
      px      :     0.033934
      py      :     0.013127
 24 H s       :     0.814750  s :     0.814750
      pz      :     0.012395  p :     0.062385
      px      :     0.024374
      py      :     0.025617
 25 H s       :     0.812645  s :     0.812645
      pz      :     0.029802  p :     0.068323
      px      :     0.023427
      py      :     0.015094
 26 H s       :     0.820133  s :     0.820133
      pz      :     0.014015  p :     0.065584
      px      :     0.037379
      py      :     0.014190
 27 H s       :     0.818545  s :     0.818545
      pz      :     0.029197  p :     0.062344
      px      :     0.014802
      py      :     0.018345
 28 H s       :     0.813039  s :     0.813039
      pz      :     0.018224  p :     0.060081
      px      :     0.029273
      py      :     0.012584
 29 H s       :     0.817793  s :     0.817793
      pz      :     0.023393  p :     0.076819
      px      :     0.020567
      py      :     0.032859
 30 C s       :     2.782307  s :     2.782307
      pz      :     1.022134  p :     3.007143
      px      :     0.978367
      py      :     1.006642
      dz2     :     0.086009  d :     0.395095
      dxz     :     0.087441
      dyz     :     0.051397
      dx2y2   :     0.096493
      dxy     :     0.073755
      f0      :     0.004585  f :     0.044310
      f+1     :     0.007145
      f-1     :     0.006969
      f+2     :     0.006375
      f-2     :     0.007425
      f+3     :     0.005056
      f-3     :     0.006756
 31 C s       :     2.773294  s :     2.773294
      pz      :     1.003757  p :     2.990524
      px      :     0.987457
      py      :     0.999310
      dz2     :     0.086375  d :     0.452877
      dxz     :     0.105756
      dyz     :     0.096868
      dx2y2   :     0.055778
      dxy     :     0.108099
      f0      :     0.010143  f :     0.049381
      f+1     :     0.006714
      f-1     :     0.005113
      f+2     :     0.007893
      f-2     :     0.007329
      f+3     :     0.007126
      f-3     :     0.005064
 32 C s       :     2.783404  s :     2.783404
      pz      :     0.998428  p :     3.001381
      px      :     0.985037
      py      :     1.017916
      dz2     :     0.110138  d :     0.409546
      dxz     :     0.080971
      dyz     :     0.035770
      dx2y2   :     0.110633
      dxy     :     0.072034
      f0      :     0.004443  f :     0.044808
      f+1     :     0.006860
      f-1     :     0.005182
      f+2     :     0.007337
      f-2     :     0.008000
      f+3     :     0.005199
      f-3     :     0.007787
 33 C s       :     2.773673  s :     2.773673
      pz      :     1.014930  p :     3.003493
      px      :     0.977050
      py      :     1.011512
      dz2     :     0.093303  d :     0.421325
      dxz     :     0.085703
      dyz     :     0.088175
      dx2y2   :     0.049619
      dxy     :     0.104526
      f0      :     0.008148  f :     0.046483
      f+1     :     0.009213
      f-1     :     0.005287
      f+2     :     0.007421
      f-2     :     0.005524
      f+3     :     0.006482
      f-3     :     0.004408
 34 C s       :     2.772003  s :     2.772003
      pz      :     1.015258  p :     2.997243
      px      :     0.971863
      py      :     1.010123
      dz2     :     0.093482  d :     0.433174
      dxz     :     0.098786
      dyz     :     0.085280
      dx2y2   :     0.069084
      dxy     :     0.086542
      f0      :     0.007432  f :     0.046691
      f+1     :     0.008451
      f-1     :     0.006571
      f+2     :     0.006329
      f-2     :     0.006237
      f+3     :     0.007242
      f-3     :     0.004430
 35 H s       :     0.811007  s :     0.811007
      pz      :     0.030760  p :     0.073077
      px      :     0.021909
      py      :     0.020408
 36 H s       :     0.816518  s :     0.816518
      pz      :     0.012216  p :     0.058918
      px      :     0.012931
      py      :     0.033771
 37 H s       :     0.814246  s :     0.814246
      pz      :     0.020746  p :     0.062042
      px      :     0.020330
      py      :     0.020966
 38 H s       :     0.812047  s :     0.812047
      pz      :     0.014408  p :     0.058472
      px      :     0.019849
      py      :     0.024215
 39 H s       :     0.815688  s :     0.815688
      pz      :     0.033221  p :     0.058373
      px      :     0.012305
      py      :     0.012847
 40 H s       :     0.814753  s :     0.814753
      pz      :     0.015675  p :     0.069834
      px      :     0.015589
      py      :     0.038570
 41 H s       :     0.813664  s :     0.813664
      pz      :     0.020839  p :     0.063152
      px      :     0.017011
      py      :     0.025302
 42 H s       :     0.815318  s :     0.815318
      pz      :     0.014208  p :     0.066851
      px      :     0.025445
      py      :     0.027199
 43 H s       :     0.808257  s :     0.808257
      pz      :     0.014232  p :     0.066291
      px      :     0.019288
      py      :     0.032771
 44 H s       :     0.812113  s :     0.812113
      pz      :     0.025125  p :     0.062814
      px      :     0.016740
      py      :     0.020948
 45 C s       :     2.776153  s :     2.776153
      pz      :     1.008183  p :     2.996436
      px      :     1.000077
      py      :     0.988176
      dz2     :     0.045821  d :     0.420425
      dxz     :     0.083926
      dyz     :     0.107617
      dx2y2   :     0.074818
      dxy     :     0.108243
      f0      :     0.004264  f :     0.046167
      f+1     :     0.007692
      f-1     :     0.005346
      f+2     :     0.004444
      f-2     :     0.007145
      f+3     :     0.009678
      f-3     :     0.007598
 46 C s       :     2.759039  s :     2.759039
      pz      :     1.010155  p :     3.008038
      px      :     1.000155
      py      :     0.997727
      dz2     :     0.059502  d :     0.438186
      dxz     :     0.080379
      dyz     :     0.092737
      dx2y2   :     0.111753
      dxy     :     0.093814
      f0      :     0.004622  f :     0.048155
      f+1     :     0.004085
      f-1     :     0.007844
      f+2     :     0.008411
      f-2     :     0.005118
      f+3     :     0.010118
      f-3     :     0.007957
 47 C s       :     2.785101  s :     2.785101
      pz      :     1.007995  p :     2.999777
      px      :     0.986468
      py      :     1.005313
      dz2     :     0.081474  d :     0.395446
      dxz     :     0.066398
      dyz     :     0.069023
      dx2y2   :     0.076318
      dxy     :     0.102232
      f0      :     0.004661  f :     0.043622
      f+1     :     0.005977
      f-1     :     0.004442
      f+2     :     0.007614
      f-2     :     0.005769
      f+3     :     0.006163
      f-3     :     0.008996
 48 C s       :     2.765324  s :     2.765324
      pz      :     1.000973  p :     3.002655
      px      :     0.983852
      py      :     1.017830
      dz2     :     0.062737  d :     0.430198
      dxz     :     0.075926
      dyz     :     0.103873
      dx2y2   :     0.087704
      dxy     :     0.099957
      f0      :     0.005098  f :     0.048319
      f+1     :     0.005172
      f-1     :     0.008601
      f+2     :     0.006064
      f-2     :     0.005811
      f+3     :     0.007356
      f-3     :     0.010217
 49 C s       :     2.770998  s :     2.770998
      pz      :     0.989832  p :     2.987393
      px      :     0.982611
      py      :     1.014950
      dz2     :     0.100366  d :     0.456194
      dxz     :     0.053114
      dyz     :     0.085373
      dx2y2   :     0.117684
      dxy     :     0.099657
      f0      :     0.006546  f :     0.051465
      f+1     :     0.002448
      f-1     :     0.005585
      f+2     :     0.010411
      f-2     :     0.008629
      f+3     :     0.009567
      f-3     :     0.008279
 50 H s       :     0.814081  s :     0.814081
      pz      :     0.023174  p :     0.058497
      px      :     0.016625
      py      :     0.018698
 51 H s       :     0.817160  s :     0.817160
      pz      :     0.023334  p :     0.066634
      px      :     0.019176
      py      :     0.024125
 52 H s       :     0.814701  s :     0.814701
      pz      :     0.032082  p :     0.066676
      px      :     0.015774
      py      :     0.018820
 53 H s       :     0.807897  s :     0.807897
      pz      :     0.023335  p :     0.070709
      px      :     0.031118
      py      :     0.016256
 54 H s       :     0.816222  s :     0.816222
      pz      :     0.033950  p :     0.066594
      px      :     0.017259
      py      :     0.015384
 55 H s       :     0.813511  s :     0.813511
      pz      :     0.014367  p :     0.061482
      px      :     0.027406
      py      :     0.019709
 56 H s       :     0.808232  s :     0.808232
      pz      :     0.018479  p :     0.067974
      px      :     0.031136
      py      :     0.018359
 57 H s       :     0.812912  s :     0.812912
      pz      :     0.030106  p :     0.066300
      px      :     0.015261
      py      :     0.020932
 58 H s       :     0.813842  s :     0.813842
      pz      :     0.015815  p :     0.057697
      px      :     0.029295
      py      :     0.012587
 59 H s       :     0.814994  s :     0.814994
      pz      :     0.034042  p :     0.057358
      px      :     0.012020
      py      :     0.011296
 60 C s       :     2.765026  s :     2.765026
      pz      :     1.005744  p :     3.003695
      px      :     0.994005
      py      :     1.003946
      dz2     :     0.096912  d :     0.425212
      dxz     :     0.064567
      dyz     :     0.083661
      dx2y2   :     0.069266
      dxy     :     0.110806
      f0      :     0.005128  f :     0.048136
      f+1     :     0.006146
      f-1     :     0.008214
      f+2     :     0.008660
      f-2     :     0.006312
      f+3     :     0.007807
      f-3     :     0.005868
 61 C s       :     2.784529  s :     2.784529
      pz      :     1.000766  p :     2.995619
      px      :     0.994599
      py      :     1.000255
      dz2     :     0.073505  d :     0.418328
      dxz     :     0.107389
      dyz     :     0.084014
      dx2y2   :     0.083924
      dxy     :     0.069496
      f0      :     0.009059  f :     0.046194
      f+1     :     0.006464
      f-1     :     0.004487
      f+2     :     0.006541
      f-2     :     0.008681
      f+3     :     0.005414
      f-3     :     0.005548
 62 C s       :     2.779650  s :     2.779650
      pz      :     1.002424  p :     3.009243
      px      :     0.995048
      py      :     1.011772
      dz2     :     0.085402  d :     0.404323
      dxz     :     0.083748
      dyz     :     0.061493
      dx2y2   :     0.089988
      dxy     :     0.083692
      f0      :     0.004278  f :     0.043024
      f+1     :     0.007336
      f-1     :     0.005981
      f+2     :     0.005361
      f-2     :     0.007190
      f+3     :     0.007360
      f-3     :     0.005519
 63 C s       :     2.783084  s :     2.783084
      pz      :     1.005939  p :     3.007686
      px      :     0.996353
      py      :     1.005394
      dz2     :     0.075115  d :     0.391008
      dxz     :     0.072000
      dyz     :     0.090531
      dx2y2   :     0.061745
      dxy     :     0.091618
      f0      :     0.006556  f :     0.042530
      f+1     :     0.006954
      f-1     :     0.005138
      f+2     :     0.006812
      f-2     :     0.005533
      f+3     :     0.004481
      f-3     :     0.007057
 64 C s       :     2.766042  s :     2.766042
      pz      :     1.003182  p :     3.012087
      px      :     1.003969
      py      :     1.004936
      dz2     :     0.080327  d :     0.420350
      dxz     :     0.114374
      dyz     :     0.048067
      dx2y2   :     0.108744
      dxy     :     0.068839
      f0      :     0.004759  f :     0.046223
      f+1     :     0.007978
      f-1     :     0.006489
      f+2     :     0.005343
      f-2     :     0.008766
      f+3     :     0.005466
      f-3     :     0.007424
 65 H s       :     0.811541  s :     0.811541
      pz      :     0.033364  p :     0.070238
      px      :     0.015317
      py      :     0.021558
 66 H s       :     0.809894  s :     0.809894
      pz      :     0.014348  p :     0.064443
      px      :     0.025321
      py      :     0.024774
 67 H s       :     0.813918  s :     0.813918
      pz      :     0.020260  p :     0.062896
      px      :     0.025847
      py      :     0.016789
 68 H s       :     0.817379  s :     0.817379
      pz      :     0.016224  p :     0.058884
      px      :     0.013169
      py      :     0.029492
 69 H s       :     0.809114  s :     0.809114
      pz      :     0.031471  p :     0.067118
      px      :     0.016665
      py      :     0.018982
 70 H s       :     0.819220  s :     0.819220
      pz      :     0.017892  p :     0.070478
      px      :     0.016770
      py      :     0.035817
 71 H s       :     0.819276  s :     0.819276
      pz      :     0.027762  p :     0.070842
      px      :     0.016337
      py      :     0.026743
 72 H s       :     0.817249  s :     0.817249
      pz      :     0.015099  p :     0.066472
      px      :     0.030679
      py      :     0.020694
 73 H s       :     0.817705  s :     0.817705
      pz      :     0.015662  p :     0.067353
      px      :     0.014189
      py      :     0.037501
 74 H s       :     0.805727  s :     0.805727
      pz      :     0.029243  p :     0.070739
      px      :     0.023563
      py      :     0.017932
 75 C s       :     2.783868  s :     2.783868
      pz      :     0.986942  p :     2.997705
      px      :     1.005602
      py      :     1.005160
      dz2     :     0.095170  d :     0.413197
      dxz     :     0.078005
      dyz     :     0.091506
      dx2y2   :     0.089991
      dxy     :     0.058525
      f0      :     0.006552  f :     0.045394
      f+1     :     0.009829
      f-1     :     0.005344
      f+2     :     0.008299
      f-2     :     0.005989
      f+3     :     0.003123
      f-3     :     0.006258
 76 C s       :     2.777099  s :     2.777099
      pz      :     0.988509  p :     3.005861
      px      :     1.000435
      py      :     1.016918
      dz2     :     0.077202  d :     0.421201
      dxz     :     0.092418
      dyz     :     0.093124
      dx2y2   :     0.071749
      dxy     :     0.086708
      f0      :     0.005249  f :     0.045043
      f+1     :     0.008235
      f-1     :     0.006694
      f+2     :     0.005867
      f-2     :     0.006269
      f+3     :     0.008686
      f-3     :     0.004042
 77 C s       :     2.792065  s :     2.792065
      pz      :     0.993348  p :     3.004039
      px      :     1.005926
      py      :     1.004766
      dz2     :     0.096315  d :     0.391658
      dxz     :     0.091147
      dyz     :     0.065268
      dx2y2   :     0.089152
      dxy     :     0.049776
      f0      :     0.007171  f :     0.041976
      f+1     :     0.006448
      f-1     :     0.007361
      f+2     :     0.004621
      f-2     :     0.008088
      f+3     :     0.002378
      f-3     :     0.005910
 78 C s       :     2.785289  s :     2.785289
      pz      :     0.986238  p :     3.006227
      px      :     1.006705
      py      :     1.013284
      dz2     :     0.079456  d :     0.418534
      dxz     :     0.076396
      dyz     :     0.105773
      dx2y2   :     0.067905
      dxy     :     0.089004
      f0      :     0.008057  f :     0.044499
      f+1     :     0.006757
      f-1     :     0.005477
      f+2     :     0.006857
      f-2     :     0.005432
      f+3     :     0.006308
      f-3     :     0.005611
 79 C s       :     2.777598  s :     2.777598
      pz      :     0.982563  p :     3.005031
      px      :     1.005239
      py      :     1.017229
      dz2     :     0.088242  d :     0.420080
      dxz     :     0.115416
      dyz     :     0.059627
      dx2y2   :     0.096998
      dxy     :     0.059797
      f0      :     0.007350  f :     0.044301
      f+1     :     0.006743
      f-1     :     0.006921
      f+2     :     0.004813
      f-2     :     0.006779
      f+3     :     0.005713
      f-3     :     0.005982
 80 H s       :     0.814480  s :     0.814480
      pz      :     0.016769  p :     0.057828
      px      :     0.011657
      py      :     0.029402
 81 H s       :     0.815480  s :     0.815480
      pz      :     0.013625  p :     0.065593
      px      :     0.033901
      py      :     0.018067
 82 H s       :     0.815065  s :     0.815065
      pz      :     0.017739  p :     0.064591
      px      :     0.018793
      py      :     0.028059
 83 H s       :     0.813953  s :     0.813953
      pz      :     0.029460  p :     0.065885
      px      :     0.015488
      py      :     0.020937
 84 H s       :     0.814820  s :     0.814820
      pz      :     0.011973  p :     0.059307
      px      :     0.011909
      py      :     0.035425
 85 H s       :     0.810781  s :     0.810781
      pz      :     0.017780  p :     0.068771
      px      :     0.032228
      py      :     0.018763
 86 H s       :     0.815402  s :     0.815402
      pz      :     0.023687  p :     0.059967
      px      :     0.012168
      py      :     0.024112
 87 H s       :     0.813932  s :     0.813932
      pz      :     0.015110  p :     0.062521
      px      :     0.025551
      py      :     0.021860
 88 H s       :     0.813355  s :     0.813355
      pz      :     0.024544  p :     0.061592
      px      :     0.021787
      py      :     0.015260
 89 H s       :     0.811095  s :     0.811095
      pz      :     0.015791  p :     0.066959
      px      :     0.014358
      py      :     0.036810


                      *****************************
                      * 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      6.2021     6.0000    -0.2021     4.0206     3.6947     0.3259
  1 C      6.2024     6.0000    -0.2024     4.0010     3.6687     0.3323
  2 C      6.1343     6.0000    -0.1343     4.0083     3.6925     0.3158
  3 C      6.1836     6.0000    -0.1836     4.0256     3.7117     0.3139
  4 C      6.1266     6.0000    -0.1266     3.9966     3.6783     0.3183
  5 H      0.9112     1.0000     0.0888     0.9828     0.9313     0.0515
  6 H      0.9115     1.0000     0.0885     0.9913     0.9387     0.0526
  7 H      0.9042     1.0000     0.0958     0.9783     0.9222     0.0561
  8 H      0.9090     1.0000     0.0910     0.9841     0.9285     0.0556
  9 H      0.9174     1.0000     0.0826     0.9944     0.9443     0.0500
 10 H      0.9098     1.0000     0.0902     0.9818     0.9291     0.0527
 11 H      0.9285     1.0000     0.0715     0.9823     0.9302     0.0522
 12 H      0.9136     1.0000     0.0864     0.9810     0.9290     0.0520
 13 H      0.9235     1.0000     0.0765     0.9857     0.9315     0.0542
 14 H      0.9232     1.0000     0.0768     0.9970     0.9450     0.0520
 15 C      6.1869     6.0000    -0.1869     3.9962     3.6695     0.3268
 16 C      6.1859     6.0000    -0.1859     3.9858     3.6549     0.3309
 17 C      6.1590     6.0000    -0.1590     3.9835     3.6632     0.3203
 18 C      6.1958     6.0000    -0.1958     3.9862     3.6534     0.3328
 19 C      6.1511     6.0000    -0.1511     3.9696     3.6474     0.3223
 20 H      0.9053     1.0000     0.0947     0.9845     0.9320     0.0525
 21 H      0.9108     1.0000     0.0892     0.9872     0.9360     0.0513
 22 H      0.9027     1.0000     0.0973     0.9840     0.9309     0.0530
 23 H      0.9185     1.0000     0.0815     0.9860     0.9301     0.0560
 24 H      0.9051     1.0000     0.0949     0.9870     0.9355     0.0515
 25 H      0.9187     1.0000     0.0813     0.9936     0.9429     0.0507
 26 H      0.9120     1.0000     0.0880     0.9856     0.9335     0.0522
 27 H      0.9198     1.0000     0.0802     0.9853     0.9313     0.0540
 28 H      0.9169     1.0000     0.0831     0.9875     0.9340     0.0535
 29 H      0.9117     1.0000     0.0883     0.9910     0.9430     0.0480
 30 C      6.1941     6.0000    -0.1941     4.0165     3.6933     0.3233
 31 C      6.1499     6.0000    -0.1499     3.9541     3.6330     0.3211
 32 C      6.1912     6.0000    -0.1912     3.9971     3.6726     0.3245
 33 C      6.1794     6.0000    -0.1794     4.0005     3.6815     0.3190
 34 C      6.1485     6.0000    -0.1485     3.9777     3.6583     0.3194
 35 H      0.9125     1.0000     0.0875     0.9933     0.9436     0.0497
 36 H      0.9025     1.0000     0.0975     0.9828     0.9301     0.0526
 37 H      0.9193     1.0000     0.0807     0.9847     0.9313     0.0534
 38 H      0.9218     1.0000     0.0782     0.9824     0.9273     0.0550
 39 H      0.9112     1.0000     0.0888     0.9847     0.9310     0.0537
 40 H      0.9124     1.0000     0.0876     0.9890     0.9391     0.0498
 41 H      0.9176     1.0000     0.0824     0.9836     0.9310     0.0526
 42 H      0.9103     1.0000     0.0897     0.9893     0.9387     0.0507
 43 H      0.9225     1.0000     0.0775     0.9875     0.9348     0.0527
 44 H      0.9061     1.0000     0.0939     0.9821     0.9300     0.0521
 45 C      6.1898     6.0000    -0.1898     4.0215     3.6999     0.3216
 46 C      6.1316     6.0000    -0.1316     3.9725     3.6582     0.3143
 47 C      6.2006     6.0000    -0.2006     4.0248     3.7004     0.3243
 48 C      6.1408     6.0000    -0.1408     3.9846     3.6679     0.3167
 49 C      6.1785     6.0000    -0.1785     3.9856     3.6645     0.3211
 50 H      0.9190     1.0000     0.0810     0.9855     0.9311     0.0545
 51 H      0.9054     1.0000     0.0946     0.9831     0.9325     0.0506
 52 H      0.9340     1.0000     0.0660     0.9924     0.9390     0.0534
 53 H      0.9163     1.0000     0.0837     0.9861     0.9365     0.0496
 54 H      0.9106     1.0000     0.0894     0.9866     0.9352     0.0513
 55 H      0.9056     1.0000     0.0944     0.9886     0.9370     0.0516
 56 H      0.9198     1.0000     0.0802     0.9923     0.9408     0.0515
 57 H      0.9143     1.0000     0.0857     0.9876     0.9367     0.0509
 58 H      0.9293     1.0000     0.0707     0.9826     0.9269     0.0558
 59 H      0.9069     1.0000     0.0931     0.9808     0.9272     0.0536
 60 C      6.1078     6.0000    -0.1078     4.0006     3.6891     0.3115
 61 C      6.1900     6.0000    -0.1900     4.0204     3.6972     0.3232
 62 C      6.1627     6.0000    -0.1627     3.9812     3.6591     0.3221
 63 C      6.1985     6.0000    -0.1985     3.9998     3.6759     0.3239
 64 C      6.1805     6.0000    -0.1805     3.9999     3.6808     0.3190
 65 H      0.9169     1.0000     0.0831     0.9880     0.9389     0.0491
 66 H      0.9217     1.0000     0.0783     0.9897     0.9381     0.0516
 67 H      0.9190     1.0000     0.0810     0.9839     0.9315     0.0524
 68 H      0.9135     1.0000     0.0865     0.9856     0.9321     0.0535
 69 H      0.9235     1.0000     0.0765     0.9850     0.9320     0.0529
 70 H      0.9026     1.0000     0.0974     0.9871     0.9374     0.0497
 71 H      0.9270     1.0000     0.0730     0.9919     0.9413     0.0506
 72 H      0.9071     1.0000     0.0929     0.9847     0.9339     0.0508
 73 H      0.9090     1.0000     0.0910     0.9803     0.9296     0.0507
 74 H      0.9191     1.0000     0.0809     0.9896     0.9387     0.0509
 75 C      6.1614     6.0000    -0.1614     4.0070     3.6867     0.3203
 76 C      6.1829     6.0000    -0.1829     4.0073     3.6843     0.3231
 77 C      6.1297     6.0000    -0.1297     3.9630     3.6366     0.3265
 78 C      6.2366     6.0000    -0.2366     3.9952     3.6651     0.3301
 79 C      6.1637     6.0000    -0.1637     4.0038     3.6819     0.3219
 80 H      0.9167     1.0000     0.0833     0.9840     0.9297     0.0543
 81 H      0.9077     1.0000     0.0923     0.9846     0.9336     0.0510
 82 H      0.9151     1.0000     0.0849     0.9850     0.9323     0.0526
 83 H      0.9102     1.0000     0.0898     0.9817     0.9296     0.0521
 84 H      0.9081     1.0000     0.0919     0.9836     0.9301     0.0535
 85 H      0.9322     1.0000     0.0678     1.0071     0.9547     0.0524
 86 H      0.9030     1.0000     0.0970     0.9801     0.9260     0.0541
 87 H      0.9140     1.0000     0.0860     0.9796     0.9253     0.0543
 88 H      0.9112     1.0000     0.0888     0.9853     0.9314     0.0538
 89 H      0.9059     1.0000     0.0941     0.9816     0.9300     0.0516

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9057 B(  0-C ,  4-C ) :   0.9160 B(  0-C ,  5-H ) :   0.9514 
B(  0-C ,  6-H ) :   0.9492 B(  1-C ,  2-C ) :   0.9073 B(  1-C ,  7-H ) :   0.9438 
B(  1-C ,  8-H ) :   0.9424 B(  2-C ,  3-C ) :   0.9139 B(  2-C ,  9-H ) :   0.9581 
B(  2-C , 10-H ) :   0.9467 B(  3-C ,  4-C ) :   0.9151 B(  3-C , 11-H ) :   0.9573 
B(  3-C , 12-H ) :   0.9501 B(  4-C , 13-H ) :   0.9454 B(  4-C , 14-H ) :   0.9460 
B( 15-C , 16-C ) :   0.8948 B( 15-C , 19-C ) :   0.9005 B( 15-C , 20-H ) :   0.9469 
B( 15-C , 21-H ) :   0.9548 B( 16-C , 17-C ) :   0.9020 B( 16-C , 22-H ) :   0.9431 
B( 16-C , 23-H ) :   0.9529 B( 17-C , 18-C ) :   0.8984 B( 17-C , 24-H ) :   0.9418 
B( 17-C , 25-H ) :   0.9524 B( 18-C , 19-C ) :   0.8914 B( 18-C , 26-H ) :   0.9509 
B( 18-C , 27-H ) :   0.9530 B( 19-C , 28-H ) :   0.9480 B( 19-C , 29-H ) :   0.9532 
B( 30-C , 31-C ) :   0.8942 B( 30-C , 34-C ) :   0.9059 B( 30-C , 35-H ) :   0.9575 
B( 30-C , 36-H ) :   0.9456 B( 31-C , 32-C ) :   0.8988 B( 31-C , 37-H ) :   0.9529 
B( 31-C , 38-H ) :   0.9549 B( 32-C , 33-C ) :   0.9042 B( 32-C , 39-H ) :   0.9406 
B( 32-C , 40-H ) :   0.9546 B( 33-C , 34-C ) :   0.9062 B( 33-C , 41-H ) :   0.9519 
B( 33-C , 42-H ) :   0.9526 B( 34-C , 43-H ) :   0.9544 B( 34-C , 44-H ) :   0.9461 
B( 45-C , 46-C ) :   0.9055 B( 45-C , 49-C ) :   0.9119 B( 45-C , 50-H ) :   0.9474 
B( 45-C , 51-H ) :   0.9520 B( 46-C , 47-C ) :   0.9051 B( 46-C , 52-H ) :   0.9491 
B( 46-C , 53-H ) :   0.9578 B( 47-C , 48-C ) :   0.9061 B( 47-C , 54-H ) :   0.9480 
B( 47-C , 55-H ) :   0.9492 B( 48-C , 49-C ) :   0.8967 B( 48-C , 56-H ) :   0.9609 
B( 48-C , 57-H ) :   0.9535 B( 49-C , 58-H ) :   0.9563 B( 49-C , 59-H ) :   0.9429 
B( 60-C , 61-C ) :   0.9170 B( 60-C , 64-C ) :   0.9051 B( 60-C , 65-H ) :   0.9547 
B( 60-C , 66-H ) :   0.9519 B( 61-C , 62-C ) :   0.9061 B( 61-C , 67-H ) :   0.9539 
B( 61-C , 68-H ) :   0.9436 B( 62-C , 63-C ) :   0.8981 B( 62-C , 69-H ) :   0.9597 
B( 62-C , 70-H ) :   0.9471 B( 63-C , 64-C ) :   0.9013 B( 63-C , 71-H ) :   0.9542 
B( 63-C , 72-H ) :   0.9454 B( 64-C , 73-H ) :   0.9469 B( 64-C , 74-H ) :   0.9630 
B( 75-C , 76-C ) :   0.9082 B( 75-C , 79-C ) :   0.9125 B( 75-C , 80-H ) :   0.9534 
B( 75-C , 81-H ) :   0.9485 B( 76-C , 77-C ) :   0.9000 B( 76-C , 82-H ) :   0.9526 
B( 76-C , 83-H ) :   0.9538 B( 77-C , 78-C ) :   0.8900 B( 77-C , 84-H ) :   0.9399 
B( 77-C , 85-H ) :   0.9545 B( 78-C , 79-C ) :   0.9039 B( 78-C , 86-H ) :   0.9465 
B( 78-C , 87-H ) :   0.9530 B( 79-C , 88-H ) :   0.9489 B( 79-C , 89-H ) :   0.9548 



                *******************************************
                * 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 :   -0.252237
   1 C :   -0.241816
   2 C :   -0.191508
   3 C :   -0.230907
   4 C :   -0.179555
   5 H :    0.114116
   6 H :    0.118887
   7 H :    0.117569
   8 H :    0.114240
   9 H :    0.106157
  10 H :    0.109862
  11 H :    0.102193
  12 H :    0.109947
  13 H :    0.100531
  14 H :    0.102479
  15 C :   -0.235209
  16 C :   -0.228059
  17 C :   -0.217613
  18 C :   -0.238685
  19 C :   -0.205087
  20 H :    0.118180
  21 H :    0.112525
  22 H :    0.119962
  23 H :    0.106205
  24 H :    0.118374
  25 H :    0.110134
  26 H :    0.112692
  27 H :    0.106325
  28 H :    0.108098
  29 H :    0.112084
  30 C :   -0.237920
  31 C :   -0.200830
  32 C :   -0.240985
  33 C :   -0.227732
  34 C :   -0.203130
  35 H :    0.111603
  36 H :    0.119421
  37 H :    0.105972
  38 H :    0.104597
  39 H :    0.112199
  40 H :    0.113465
  41 H :    0.107457
  42 H :    0.114817
  43 H :    0.104905
  44 H :    0.116370
  45 C :   -0.233566
  46 C :   -0.194199
  47 C :   -0.241005
  48 C :   -0.200882
  49 C :   -0.224363
  50 H :    0.106515
  51 H :    0.118744
  52 H :    0.095306
  53 H :    0.110134
  54 H :    0.112627
  55 H :    0.116691
  56 H :    0.109689
  57 H :    0.109026
  58 H :    0.097930
  59 H :    0.115208
  60 C :   -0.169403
  61 C :   -0.236118
  62 C :   -0.216661
  63 C :   -0.246286
  64 C :   -0.234539
  65 H :    0.108245
  66 H :    0.104533
  67 H :    0.107301
  68 H :    0.110603
  69 H :    0.104982
  70 H :    0.121908
  71 H :    0.101346
  72 H :    0.117833
  73 H :    0.115025
  74 H :    0.111669
  75 C :   -0.210002
  76 C :   -0.236737
  77 C :   -0.188488
  78 C :   -0.278292
  79 C :   -0.217379
  80 H :    0.108552
  81 H :    0.115555
  82 H :    0.111706
  83 H :    0.115866
  84 H :    0.114524
  85 H :    0.096194
  86 H :    0.121543
  87 H :    0.115350
  88 H :    0.114143
  89 H :    0.119076
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.262134
   1 C :   -0.275874
   2 C :   -0.266781
   3 C :   -0.295110
   4 C :   -0.269635
   5 H :    0.128159
   6 H :    0.133855
   7 H :    0.140987
   8 H :    0.143921
   9 H :    0.123587
  10 H :    0.137677
  11 H :    0.138303
  12 H :    0.137502
  13 H :    0.139855
  14 H :    0.142598
  15 C :   -0.260885
  16 C :   -0.263483
  17 C :   -0.268539
  18 C :   -0.248694
  19 C :   -0.255434
  20 H :    0.132725
  21 H :    0.129216
  22 H :    0.132070
  23 H :    0.138554
  24 H :    0.132857
  25 H :    0.128000
  26 H :    0.124003
  27 H :    0.129920
  28 H :    0.137557
  29 H :    0.112977
  30 C :   -0.248168
  31 C :   -0.286464
  32 C :   -0.259159
  33 C :   -0.264624
  34 C :   -0.268993
  35 H :    0.124299
  36 H :    0.134722
  37 H :    0.134153
  38 H :    0.141061
  39 H :    0.136744
  40 H :    0.123729
  41 H :    0.133166
  42 H :    0.127299
  43 H :    0.135519
  44 H :    0.135105
  45 C :   -0.259283
  46 C :   -0.273074
  47 C :   -0.243261
  48 C :   -0.266125
  49 C :   -0.286719
  50 H :    0.138997
  51 H :    0.125061
  52 H :    0.128235
  53 H :    0.130042
  54 H :    0.126077
  55 H :    0.135108
  56 H :    0.132984
  57 H :    0.130364
  58 H :    0.139812
  59 H :    0.138543
  60 C :   -0.261232
  61 C :   -0.264197
  62 C :   -0.255219
  63 C :   -0.243278
  64 C :   -0.263778
  65 H :    0.126824
  66 H :    0.135688
  67 H :    0.133028
  68 H :    0.134759
  69 H :    0.134039
  70 H :    0.119412
  71 H :    0.118432
  72 H :    0.125695
  73 H :    0.124217
  74 H :    0.133289
  75 C :   -0.259950
  76 C :   -0.268929
  77 C :   -0.249169
  78 C :   -0.274690
  79 C :   -0.267103
  80 H :    0.138677
  81 H :    0.128106
  82 H :    0.130722
  83 H :    0.129901
  84 H :    0.136027
  85 H :    0.129412
  86 H :    0.135072
  87 H :    0.134005
  88 H :    0.135995
  89 H :    0.131337

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.780870  s :     2.780870
      pz      :     0.983842  p :     3.024427
      px      :     1.031476
      py      :     1.009109
      dz2     :     0.091569  d :     0.412250
      dxz     :     0.086016
      dyz     :     0.088361
      dx2y2   :     0.095707
      dxy     :     0.050597
      f0      :     0.006857  f :     0.044586
      f+1     :     0.005870
      f-1     :     0.009485
      f+2     :     0.007205
      f-2     :     0.005082
      f+3     :     0.005954
      f-3     :     0.004133
  1 C s       :     2.790717  s :     2.790717
      pz      :     0.998650  p :     3.011121
      px      :     1.004384
      py      :     1.008087
      dz2     :     0.083863  d :     0.425611
      dxz     :     0.075676
      dyz     :     0.100415
      dx2y2   :     0.083486
      dxy     :     0.082171
      f0      :     0.006642  f :     0.048424
      f+1     :     0.005801
      f-1     :     0.009085
      f+2     :     0.004982
      f-2     :     0.008824
      f+3     :     0.004208
      f-3     :     0.008882
  2 C s       :     2.759392  s :     2.759392
      pz      :     1.000689  p :     3.027203
      px      :     1.024604
      py      :     1.001910
      dz2     :     0.105089  d :     0.430638
      dxz     :     0.081262
      dyz     :     0.100181
      dx2y2   :     0.095684
      dxy     :     0.048422
      f0      :     0.011079  f :     0.049548
      f+1     :     0.005586
      f-1     :     0.007188
      f+2     :     0.007402
      f-2     :     0.009161
      f+3     :     0.005754
      f-3     :     0.003377
  3 C s       :     2.746575  s :     2.746575
      pz      :     0.989979  p :     3.016291
      px      :     1.001327
      py      :     1.024985
      dz2     :     0.091160  d :     0.476212
      dxz     :     0.090640
      dyz     :     0.096591
      dx2y2   :     0.084404
      dxy     :     0.113418
      f0      :     0.007511  f :     0.056032
      f+1     :     0.008107
      f-1     :     0.007285
      f+2     :     0.011286
      f-2     :     0.004686
      f+3     :     0.007328
      f-3     :     0.009828
  4 C s       :     2.769195  s :     2.769195
      pz      :     0.976907  p :     3.013166
      px      :     1.005103
      py      :     1.031157
      dz2     :     0.087052  d :     0.434938
      dxz     :     0.080439
      dyz     :     0.103147
      dx2y2   :     0.077983
      dxy     :     0.086317
      f0      :     0.009799  f :     0.052336
      f+1     :     0.005970
      f-1     :     0.008328
      f+2     :     0.006547
      f-2     :     0.006151
      f+3     :     0.008601
      f-3     :     0.006941
  5 H s       :     0.801380  s :     0.801380
      pz      :     0.019937  p :     0.070461
      px      :     0.033786
      py      :     0.016737
  6 H s       :     0.802877  s :     0.802877
      pz      :     0.015174  p :     0.063268
      px      :     0.015904
      py      :     0.032190
  7 H s       :     0.804320  s :     0.804320
      pz      :     0.012113  p :     0.054692
      px      :     0.028344
      py      :     0.014236
  8 H s       :     0.801049  s :     0.801049
      pz      :     0.024411  p :     0.055030
      px      :     0.015544
      py      :     0.015075
  9 H s       :     0.802394  s :     0.802394
      pz      :     0.018152  p :     0.074019
      px      :     0.038083
      py      :     0.017785
 10 H s       :     0.799879  s :     0.799879
      pz      :     0.016684  p :     0.062444
      px      :     0.015427
      py      :     0.030333
 11 H s       :     0.793407  s :     0.793407
      pz      :     0.028827  p :     0.068290
      px      :     0.022981
      py      :     0.016482
 12 H s       :     0.798659  s :     0.798659
      pz      :     0.015693  p :     0.063839
      px      :     0.029777
      py      :     0.018369
 13 H s       :     0.799623  s :     0.799623
      pz      :     0.017267  p :     0.060522
      px      :     0.023386
      py      :     0.019869
 14 H s       :     0.791966  s :     0.791966
      pz      :     0.016789  p :     0.065436
      px      :     0.033402
      py      :     0.015245
 15 C s       :     2.800638  s :     2.800638
      pz      :     1.022575  p :     3.033531
      px      :     1.020975
      py      :     0.989982
      dz2     :     0.083811  d :     0.384474
      dxz     :     0.067045
      dyz     :     0.068175
      dx2y2   :     0.077861
      dxy     :     0.087582
      f0      :     0.003483  f :     0.042242
      f+1     :     0.007523
      f-1     :     0.005881
      f+2     :     0.007807
      f-2     :     0.005871
      f+3     :     0.004372
      f-3     :     0.007304
 16 C s       :     2.805823  s :     2.805823
      pz      :     1.010013  p :     3.022284
      px      :     1.019984
      py      :     0.992287
      dz2     :     0.078255  d :     0.394131
      dxz     :     0.061975
      dyz     :     0.113487
      dx2y2   :     0.096449
      dxy     :     0.043964
      f0      :     0.008130  f :     0.041245
      f+1     :     0.005077
      f-1     :     0.006182
      f+2     :     0.005460
      f-2     :     0.006153
      f+3     :     0.005842
      f-3     :     0.004401
 17 C s       :     2.788122  s :     2.788122
      pz      :     1.017062  p :     3.042957
      px      :     1.020758
      py      :     1.005137
      dz2     :     0.091419  d :     0.392909
      dxz     :     0.087429
      dyz     :     0.056944
      dx2y2   :     0.060978
      dxy     :     0.096139
      f0      :     0.005897  f :     0.044552
      f+1     :     0.006895
      f-1     :     0.007009
      f+2     :     0.007416
      f-2     :     0.005090
      f+3     :     0.005573
      f-3     :     0.006671
 18 C s       :     2.809682  s :     2.809682
      pz      :     1.004209  p :     3.017444
      px      :     1.025035
      py      :     0.988200
      dz2     :     0.078325  d :     0.381410
      dxz     :     0.041115
      dyz     :     0.101583
      dx2y2   :     0.095525
      dxy     :     0.064863
      f0      :     0.004450  f :     0.040158
      f+1     :     0.005449
      f-1     :     0.006417
      f+2     :     0.003848
      f-2     :     0.007899
      f+3     :     0.006172
      f-3     :     0.005923
 19 C s       :     2.793209  s :     2.793209
      pz      :     0.998799  p :     3.032674
      px      :     1.015808
      py      :     1.018066
      dz2     :     0.073375  d :     0.386460
      dxz     :     0.087734
      dyz     :     0.087065
      dx2y2   :     0.071667
      dxy     :     0.066619
      f0      :     0.008163  f :     0.043092
      f+1     :     0.004161
      f-1     :     0.006927
      f+2     :     0.007521
      f-2     :     0.006113
      f+3     :     0.006268
      f-3     :     0.003939
 20 H s       :     0.805658  s :     0.805658
      pz      :     0.013360  p :     0.061616
      px      :     0.029934
      py      :     0.018322
 21 H s       :     0.801185  s :     0.801185
      pz      :     0.032536  p :     0.069599
      px      :     0.021757
      py      :     0.015306
 22 H s       :     0.805482  s :     0.805482
      pz      :     0.021672  p :     0.062448
      px      :     0.013593
      py      :     0.027182
 23 H s       :     0.799908  s :     0.799908
      pz      :     0.013944  p :     0.061538
      px      :     0.033914
      py      :     0.013680
 24 H s       :     0.803654  s :     0.803654
      pz      :     0.013028  p :     0.063489
      px      :     0.024578
      py      :     0.025883
 25 H s       :     0.802494  s :     0.802494
      pz      :     0.029964  p :     0.069506
      px      :     0.023781
      py      :     0.015760
 26 H s       :     0.809264  s :     0.809264
      pz      :     0.014654  p :     0.066733
      px      :     0.037347
      py      :     0.014731
 27 H s       :     0.806572  s :     0.806572
      pz      :     0.029414  p :     0.063508
      px      :     0.015340
      py      :     0.018754
 28 H s       :     0.801313  s :     0.801313
      pz      :     0.018634  p :     0.061131
      px      :     0.029303
      py      :     0.013194
 29 H s       :     0.809002  s :     0.809002
      pz      :     0.023793  p :     0.078021
      px      :     0.021113
      py      :     0.033115
 30 C s       :     2.788313  s :     2.788313
      pz      :     1.031085  p :     3.030836
      px      :     0.980930
      py      :     1.018821
      dz2     :     0.083804  d :     0.384913
      dxz     :     0.086323
      dyz     :     0.048748
      dx2y2   :     0.093051
      dxy     :     0.072987
      f0      :     0.004727  f :     0.044106
      f+1     :     0.007014
      f-1     :     0.006816
      f+2     :     0.006497
      f-2     :     0.007342
      f+3     :     0.005009
      f-3     :     0.006701
 31 C s       :     2.778745  s :     2.778745
      pz      :     1.009330  p :     3.015712
      px      :     0.997328
      py      :     1.009054
      dz2     :     0.087365  d :     0.442998
      dxz     :     0.103463
      dyz     :     0.092156
      dx2y2   :     0.056432
      dxy     :     0.103581
      f0      :     0.010053  f :     0.049009
      f+1     :     0.006805
      f-1     :     0.005110
      f+2     :     0.007936
      f-2     :     0.007014
      f+3     :     0.007036
      f-3     :     0.005054
 32 C s       :     2.789689  s :     2.789689
      pz      :     1.009256  p :     3.025534
      px      :     0.987881
      py      :     1.028397
      dz2     :     0.106136  d :     0.399368
      dxz     :     0.080054
      dyz     :     0.034379
      dx2y2   :     0.107520
      dxy     :     0.071279
      f0      :     0.004309  f :     0.044568
      f+1     :     0.006913
      f-1     :     0.005047
      f+2     :     0.007390
      f-2     :     0.008015
      f+3     :     0.005270
      f-3     :     0.007623
 33 C s       :     2.779392  s :     2.779392
      pz      :     1.021755  p :     3.027682
      px      :     0.982488
      py      :     1.023439
      dz2     :     0.091544  d :     0.411289
      dxz     :     0.085164
      dyz     :     0.085162
      dx2y2   :     0.049270
      dxy     :     0.100149
      f0      :     0.008119  f :     0.046261
      f+1     :     0.009293
      f-1     :     0.005181
      f+2     :     0.007448
      f-2     :     0.005451
      f+3     :     0.006383
      f-3     :     0.004387
 34 C s       :     2.777589  s :     2.777589
      pz      :     1.021950  p :     3.021618
      px      :     0.978002
      py      :     1.021666
      dz2     :     0.091509  d :     0.423444
      dxz     :     0.098449
      dyz     :     0.082302
      dx2y2   :     0.067208
      dxy     :     0.083976
      f0      :     0.007532  f :     0.046343
      f+1     :     0.008405
      f-1     :     0.006346
      f+2     :     0.006364
      f-2     :     0.006174
      f+3     :     0.007074
      f-3     :     0.004447
 35 H s       :     0.801443  s :     0.801443
      pz      :     0.031038  p :     0.074258
      px      :     0.022335
      py      :     0.020885
 36 H s       :     0.805370  s :     0.805370
      pz      :     0.012789  p :     0.059908
      px      :     0.013402
      py      :     0.033717
 37 H s       :     0.802486  s :     0.802486
      pz      :     0.021180  p :     0.063361
      px      :     0.020852
      py      :     0.021330
 38 H s       :     0.799174  s :     0.799174
      pz      :     0.014974  p :     0.059764
      px      :     0.020334
      py      :     0.024456
 39 H s       :     0.803716  s :     0.803716
      pz      :     0.033278  p :     0.059540
      px      :     0.012888
      py      :     0.013373
 40 H s       :     0.805261  s :     0.805261
      pz      :     0.016362  p :     0.071010
      px      :     0.016211
      py      :     0.038437
 41 H s       :     0.802422  s :     0.802422
      pz      :     0.021329  p :     0.064412
      px      :     0.017492
      py      :     0.025591
 42 H s       :     0.804606  s :     0.804606
      pz      :     0.014913  p :     0.068096
      px      :     0.025743
      py      :     0.027439
 43 H s       :     0.796916  s :     0.796916
      pz      :     0.014963  p :     0.067566
      px      :     0.019786
      py      :     0.032817
 44 H s       :     0.800885  s :     0.800885
      pz      :     0.025447  p :     0.064010
      px      :     0.017220
      py      :     0.021343
 45 C s       :     2.782050  s :     2.782050
      pz      :     1.020201  p :     3.020659
      px      :     1.005252
      py      :     0.995206
      dz2     :     0.046484  d :     0.410631
      dxz     :     0.080736
      dyz     :     0.103248
      dx2y2   :     0.076201
      dxy     :     0.103962
      f0      :     0.004230  f :     0.045944
      f+1     :     0.007676
      f-1     :     0.005352
      f+2     :     0.004495
      f-2     :     0.006857
      f+3     :     0.009761
      f-3     :     0.007573
 46 C s       :     2.764692  s :     2.764692
      pz      :     1.022403  p :     3.032254
      px      :     1.008993
      py      :     1.000857
      dz2     :     0.057271  d :     0.428306
      dxz     :     0.076944
      dyz     :     0.091599
      dx2y2   :     0.109846
      dxy     :     0.092646
      f0      :     0.004550  f :     0.047822
      f+1     :     0.004110
      f-1     :     0.007713
      f+2     :     0.008317
      f-2     :     0.005060
      f+3     :     0.010111
      f-3     :     0.007961
 47 C s       :     2.791236  s :     2.791236
      pz      :     1.019184  p :     3.023367
      px      :     0.994269
      py      :     1.009914
      dz2     :     0.078797  d :     0.385230
      dxz     :     0.062609
      dyz     :     0.069413
      dx2y2   :     0.074295
      dxy     :     0.100116
      f0      :     0.004604  f :     0.043428
      f+1     :     0.005918
      f-1     :     0.004381
      f+2     :     0.007681
      f-2     :     0.005724
      f+3     :     0.006168
      f-3     :     0.008952
 48 C s       :     2.771022  s :     2.771022
      pz      :     1.010955  p :     3.026554
      px      :     0.990526
      py      :     1.025073
      dz2     :     0.062335  d :     0.420503
      dxz     :     0.071936
      dyz     :     0.101671
      dx2y2   :     0.085524
      dxy     :     0.099036
      f0      :     0.005066  f :     0.048047
      f+1     :     0.005172
      f-1     :     0.008515
      f+2     :     0.005963
      f-2     :     0.005793
      f+3     :     0.007383
      f-3     :     0.010155
 49 C s       :     2.776550  s :     2.776550
      pz      :     1.003217  p :     3.012726
      px      :     0.994106
      py      :     1.015404
      dz2     :     0.096151  d :     0.446240
      dxz     :     0.050845
      dyz     :     0.085778
      dx2y2   :     0.115257
      dxy     :     0.098208
      f0      :     0.006248  f :     0.051202
      f+1     :     0.002484
      f-1     :     0.005711
      f+2     :     0.010335
      f-2     :     0.008632
      f+3     :     0.009429
      f-3     :     0.008363
 50 H s       :     0.801218  s :     0.801218
      pz      :     0.023495  p :     0.059785
      px      :     0.017091
      py      :     0.019198
 51 H s       :     0.807116  s :     0.807116
      pz      :     0.023736  p :     0.067824
      px      :     0.019669
      py      :     0.024419
 52 H s       :     0.803633  s :     0.803633
      pz      :     0.032273  p :     0.068132
      px      :     0.016464
      py      :     0.019396
 53 H s       :     0.797826  s :     0.797826
      pz      :     0.023856  p :     0.072132
      px      :     0.031342
      py      :     0.016934
 54 H s       :     0.806216  s :     0.806216
      pz      :     0.033972  p :     0.067706
      px      :     0.017730
      py      :     0.016005
 55 H s       :     0.802319  s :     0.802319
      pz      :     0.014904  p :     0.062574
      px      :     0.027519
      py      :     0.020151
 56 H s       :     0.797680  s :     0.797680
      pz      :     0.019067  p :     0.069336
      px      :     0.031195
      py      :     0.019074
 57 H s       :     0.801971  s :     0.801971
      pz      :     0.030277  p :     0.067664
      px      :     0.015883
      py      :     0.021505
 58 H s       :     0.801187  s :     0.801187
      pz      :     0.016270  p :     0.059001
      px      :     0.029507
      py      :     0.013224
 59 H s       :     0.802942  s :     0.802942
      pz      :     0.033988  p :     0.058514
      px      :     0.012600
      py      :     0.011927
 60 C s       :     2.770530  s :     2.770530
      pz      :     1.014204  p :     3.027765
      px      :     1.001012
      py      :     1.012549
      dz2     :     0.094272  d :     0.415053
      dxz     :     0.065311
      dyz     :     0.079809
      dx2y2   :     0.069208
      dxy     :     0.106454
      f0      :     0.005191  f :     0.047884
      f+1     :     0.006101
      f-1     :     0.007992
      f+2     :     0.008645
      f-2     :     0.006368
      f+3     :     0.007824
      f-3     :     0.005762
 61 C s       :     2.790328  s :     2.790328
      pz      :     1.006515  p :     3.019771
      px      :     1.001790
      py      :     1.011465
      dz2     :     0.074365  d :     0.408138
      dxz     :     0.103770
      dyz     :     0.080252
      dx2y2   :     0.080945
      dxy     :     0.068806
      f0      :     0.008993  f :     0.045960
      f+1     :     0.006531
      f-1     :     0.004488
      f+2     :     0.006381
      f-2     :     0.008666
      f+3     :     0.005376
      f-3     :     0.005525
 62 C s       :     2.785425  s :     2.785425
      pz      :     1.013573  p :     3.032582
      px      :     0.997627
      py      :     1.021382
      dz2     :     0.083350  d :     0.394497
      dxz     :     0.081450
      dyz     :     0.059685
      dx2y2   :     0.088000
      dxy     :     0.082011
      f0      :     0.004218  f :     0.042715
      f+1     :     0.007347
      f-1     :     0.005845
      f+2     :     0.005287
      f-2     :     0.007208
      f+3     :     0.007267
      f-3     :     0.005543
 63 C s       :     2.789125  s :     2.789125
      pz      :     1.012817  p :     3.031381
      px      :     1.004456
      py      :     1.014109
      dz2     :     0.074783  d :     0.380501
      dxz     :     0.070337
      dyz     :     0.086571
      dx2y2   :     0.061663
      dxy     :     0.087147
      f0      :     0.006522  f :     0.042271
      f+1     :     0.006979
      f-1     :     0.005077
      f+2     :     0.006792
      f-2     :     0.005436
      f+3     :     0.004483
      f-3     :     0.006982
 64 C s       :     2.771650  s :     2.771650
      pz      :     1.012437  p :     3.035619
      px      :     1.007418
      py      :     1.015764
      dz2     :     0.078776  d :     0.410590
      dxz     :     0.111056
      dyz     :     0.047106
      dx2y2   :     0.105361
      dxy     :     0.068291
      f0      :     0.004851  f :     0.045919
      f+1     :     0.007785
      f-1     :     0.006419
      f+2     :     0.005361
      f-2     :     0.008711
      f+3     :     0.005560
      f-3     :     0.007232
 65 H s       :     0.801635  s :     0.801635
      pz      :     0.033525  p :     0.071541
      px      :     0.016050
      py      :     0.021966
 66 H s       :     0.798584  s :     0.798584
      pz      :     0.014959  p :     0.065728
      px      :     0.025661
      py      :     0.025108
 67 H s       :     0.802914  s :     0.802914
      pz      :     0.020684  p :     0.064058
      px      :     0.026128
      py      :     0.017245
 68 H s       :     0.805246  s :     0.805246
      pz      :     0.016612  p :     0.059995
      px      :     0.013731
      py      :     0.029652
 69 H s       :     0.797496  s :     0.797496
      pz      :     0.031720  p :     0.068465
      px      :     0.017255
      py      :     0.019489
 70 H s       :     0.808845  s :     0.808845
      pz      :     0.018465  p :     0.071743
      px      :     0.017385
      py      :     0.035892
 71 H s       :     0.809483  s :     0.809483
      pz      :     0.028033  p :     0.072085
      px      :     0.017051
      py      :     0.027001
 72 H s       :     0.806687  s :     0.806687
      pz      :     0.015715  p :     0.067618
      px      :     0.030861
      py      :     0.021041
 73 H s       :     0.807124  s :     0.807124
      pz      :     0.016290  p :     0.068659
      px      :     0.014857
      py      :     0.037512
 74 H s       :     0.794598  s :     0.794598
      pz      :     0.029588  p :     0.072113
      px      :     0.023986
      py      :     0.018540
 75 C s       :     2.789691  s :     2.789691
      pz      :     0.990413  p :     3.022198
      px      :     1.013894
      py      :     1.017891
      dz2     :     0.092969  d :     0.402904
      dxz     :     0.076889
      dyz     :     0.089576
      dx2y2   :     0.087491
      dxy     :     0.055978
      f0      :     0.006492  f :     0.045158
      f+1     :     0.009774
      f-1     :     0.005423
      f+2     :     0.008259
      f-2     :     0.005974
      f+3     :     0.003169
      f-3     :     0.006067
 76 C s       :     2.782806  s :     2.782806
      pz      :     0.996624  p :     3.030239
      px      :     1.005600
      py      :     1.028015
      dz2     :     0.076742  d :     0.411151
      dxz     :     0.089545
      dyz     :     0.089479
      dx2y2   :     0.071984
      dxy     :     0.083401
      f0      :     0.005167  f :     0.044733
      f+1     :     0.008298
      f-1     :     0.006599
      f+2     :     0.005906
      f-2     :     0.006083
      f+3     :     0.008595
      f-3     :     0.004084
 77 C s       :     2.798731  s :     2.798731
      pz      :     0.997239  p :     3.027528
      px      :     1.013282
      py      :     1.017008
      dz2     :     0.094041  d :     0.381204
      dxz     :     0.088966
      dyz     :     0.064452
      dx2y2   :     0.085308
      dxy     :     0.048436
      f0      :     0.007150  f :     0.041705
      f+1     :     0.006528
      f-1     :     0.007237
      f+2     :     0.004620
      f-2     :     0.008074
      f+3     :     0.002411
      f-3     :     0.005686
 78 C s       :     2.791401  s :     2.791401
      pz      :     0.991931  p :     3.030933
      px      :     1.014809
      py      :     1.024193
      dz2     :     0.077122  d :     0.408125
      dxz     :     0.076832
      dyz     :     0.101555
      dx2y2   :     0.068063
      dxy     :     0.084554
      f0      :     0.008148  f :     0.044231
      f+1     :     0.006701
      f-1     :     0.005334
      f+2     :     0.006758
      f-2     :     0.005466
      f+3     :     0.006373
      f-3     :     0.005453
 79 C s       :     2.783357  s :     2.783357
      pz      :     0.989059  p :     3.029575
      px      :     1.011847
      py      :     1.028668
      dz2     :     0.085569  d :     0.410164
      dxz     :     0.112112
      dyz     :     0.059891
      dx2y2   :     0.094822
      dxy     :     0.057770
      f0      :     0.007407  f :     0.044007
      f+1     :     0.006565
      f-1     :     0.006911
      f+2     :     0.004759
      f-2     :     0.006768
      f+3     :     0.005788
      f-3     :     0.005810
 80 H s       :     0.802384  s :     0.802384
      pz      :     0.017168  p :     0.058938
      px      :     0.012232
      py      :     0.029538
 81 H s       :     0.805174  s :     0.805174
      pz      :     0.014270  p :     0.066721
      px      :     0.033909
      py      :     0.018541
 82 H s       :     0.803391  s :     0.803391
      pz      :     0.018224  p :     0.065887
      px      :     0.019290
      py      :     0.028373
 83 H s       :     0.802948  s :     0.802948
      pz      :     0.029618  p :     0.067152
      px      :     0.016162
      py      :     0.021372
 84 H s       :     0.803570  s :     0.803570
      pz      :     0.012549  p :     0.060403
      px      :     0.012562
      py      :     0.035293
 85 H s       :     0.800704  s :     0.800704
      pz      :     0.018365  p :     0.069884
      px      :     0.032314
      py      :     0.019205
 86 H s       :     0.803917  s :     0.803917
      pz      :     0.023937  p :     0.061011
      px      :     0.012743
      py      :     0.024330
 87 H s       :     0.802282  s :     0.802282
      pz      :     0.015625  p :     0.063713
      px      :     0.025843
      py      :     0.022245
 88 H s       :     0.801173  s :     0.801173
      pz      :     0.024822  p :     0.062832
      px      :     0.022215
      py      :     0.015795
 89 H s       :     0.800543  s :     0.800543
      pz      :     0.016353  p :     0.068120
      px      :     0.015039
      py      :     0.036728


                      *****************************
                      * 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      6.2522     6.0000    -0.2522     3.9972     3.6755     0.3217
  1 C      6.2418     6.0000    -0.2418     3.9895     3.6622     0.3273
  2 C      6.1915     6.0000    -0.1915     3.9892     3.6776     0.3117
  3 C      6.2309     6.0000    -0.2309     3.9966     3.6872     0.3094
  4 C      6.1796     6.0000    -0.1796     3.9762     3.6622     0.3140
  5 H      0.8859     1.0000     0.1141     0.9751     0.9248     0.0503
  6 H      0.8811     1.0000     0.1189     0.9814     0.9301     0.0513
  7 H      0.8824     1.0000     0.1176     0.9728     0.9178     0.0550
  8 H      0.8858     1.0000     0.1142     0.9777     0.9232     0.0544
  9 H      0.8938     1.0000     0.1062     0.9923     0.9435     0.0488
 10 H      0.8901     1.0000     0.1099     0.9750     0.9233     0.0517
 11 H      0.8978     1.0000     0.1022     0.9752     0.9244     0.0508
 12 H      0.8901     1.0000     0.1099     0.9756     0.9247     0.0510
 13 H      0.8995     1.0000     0.1005     0.9819     0.9289     0.0531
 14 H      0.8975     1.0000     0.1025     0.9910     0.9403     0.0507
 15 C      6.2352     6.0000    -0.2352     3.9788     3.6560     0.3227
 16 C      6.2281     6.0000    -0.2281     3.9686     3.6422     0.3264
 17 C      6.2176     6.0000    -0.2176     3.9750     3.6588     0.3162
 18 C      6.2387     6.0000    -0.2387     3.9570     3.6282     0.3288
 19 C      6.2051     6.0000    -0.2051     3.9519     3.6337     0.3182
 20 H      0.8818     1.0000     0.1182     0.9774     0.9259     0.0515
 21 H      0.8875     1.0000     0.1125     0.9792     0.9289     0.0503
 22 H      0.8800     1.0000     0.1200     0.9765     0.9245     0.0520
 23 H      0.8938     1.0000     0.1062     0.9792     0.9244     0.0548
 24 H      0.8816     1.0000     0.1184     0.9794     0.9289     0.0506
 25 H      0.8899     1.0000     0.1101     0.9838     0.9343     0.0495
 26 H      0.8873     1.0000     0.1127     0.9782     0.9271     0.0511
 27 H      0.8937     1.0000     0.1063     0.9784     0.9255     0.0529
 28 H      0.8919     1.0000     0.1081     0.9798     0.9273     0.0525
 29 H      0.8879     1.0000     0.1121     0.9848     0.9379     0.0470
 30 C      6.2379     6.0000    -0.2379     3.9965     3.6772     0.3193
 31 C      6.2008     6.0000    -0.2008     3.9432     3.6265     0.3167
 32 C      6.2410     6.0000    -0.2410     3.9819     3.6615     0.3204
 33 C      6.2277     6.0000    -0.2277     3.9823     3.6674     0.3149
 34 C      6.2031     6.0000    -0.2031     3.9697     3.6543     0.3153
 35 H      0.8884     1.0000     0.1116     0.9837     0.9351     0.0487
 36 H      0.8806     1.0000     0.1194     0.9759     0.9241     0.0517
 37 H      0.8940     1.0000     0.1060     0.9768     0.9245     0.0523
 38 H      0.8954     1.0000     0.1046     0.9753     0.9215     0.0539
 39 H      0.8878     1.0000     0.1122     0.9775     0.9248     0.0527
 40 H      0.8865     1.0000     0.1135     0.9807     0.9320     0.0487
 41 H      0.8925     1.0000     0.1075     0.9755     0.9239     0.0515
 42 H      0.8852     1.0000     0.1148     0.9809     0.9313     0.0496
 43 H      0.8951     1.0000     0.1049     0.9779     0.9264     0.0515
 44 H      0.8836     1.0000     0.1164     0.9757     0.9246     0.0511
 45 C      6.2336     6.0000    -0.2336     3.9923     3.6749     0.3174
 46 C      6.1942     6.0000    -0.1942     3.9662     3.6560     0.3103
 47 C      6.2410     6.0000    -0.2410     4.0028     3.6826     0.3201
 48 C      6.2009     6.0000    -0.2009     3.9741     3.6612     0.3129
 49 C      6.2244     6.0000    -0.2244     3.9690     3.6525     0.3165
 50 H      0.8935     1.0000     0.1065     0.9764     0.9230     0.0534
 51 H      0.8813     1.0000     0.1187     0.9771     0.9276     0.0495
 52 H      0.9047     1.0000     0.0953     0.9864     0.9343     0.0520
 53 H      0.8899     1.0000     0.1101     0.9772     0.9287     0.0485
 54 H      0.8874     1.0000     0.1126     0.9820     0.9317     0.0503
 55 H      0.8833     1.0000     0.1167     0.9806     0.9299     0.0507
 56 H      0.8903     1.0000     0.1097     0.9832     0.9330     0.0502
 57 H      0.8910     1.0000     0.1090     0.9793     0.9295     0.0499
 58 H      0.9021     1.0000     0.0979     0.9765     0.9219     0.0546
 59 H      0.8848     1.0000     0.1152     0.9736     0.9210     0.0526
 60 C      6.1694     6.0000    -0.1694     3.9801     3.6723     0.3078
 61 C      6.2361     6.0000    -0.2361     3.9925     3.6733     0.3191
 62 C      6.2167     6.0000    -0.2167     3.9615     3.6432     0.3183
 63 C      6.2463     6.0000    -0.2463     3.9808     3.6609     0.3199
 64 C      6.2345     6.0000    -0.2345     3.9835     3.6684     0.3151
 65 H      0.8918     1.0000     0.1082     0.9822     0.9342     0.0480
 66 H      0.8955     1.0000     0.1045     0.9819     0.9313     0.0506
 67 H      0.8927     1.0000     0.1073     0.9764     0.9251     0.0513
 68 H      0.8894     1.0000     0.1106     0.9788     0.9264     0.0525
 69 H      0.8950     1.0000     0.1050     0.9756     0.9238     0.0518
 70 H      0.8781     1.0000     0.1219     0.9800     0.9313     0.0487
 71 H      0.8987     1.0000     0.1013     0.9844     0.9349     0.0495
 72 H      0.8822     1.0000     0.1178     0.9777     0.9280     0.0497
 73 H      0.8850     1.0000     0.1150     0.9759     0.9262     0.0496
 74 H      0.8883     1.0000     0.1117     0.9787     0.9290     0.0497
 75 C      6.2100     6.0000    -0.2100     3.9909     3.6746     0.3162
 76 C      6.2367     6.0000    -0.2367     3.9904     3.6714     0.3191
 77 C      6.1885     6.0000    -0.1885     3.9580     3.6359     0.3222
 78 C      6.2783     6.0000    -0.2783     3.9853     3.6599     0.3254
 79 C      6.2174     6.0000    -0.2174     3.9918     3.6740     0.3178
 80 H      0.8914     1.0000     0.1086     0.9757     0.9225     0.0533
 81 H      0.8844     1.0000     0.1156     0.9768     0.9269     0.0500
 82 H      0.8883     1.0000     0.1117     0.9756     0.9241     0.0515
 83 H      0.8841     1.0000     0.1159     0.9737     0.9228     0.0509
 84 H      0.8855     1.0000     0.1145     0.9773     0.9248     0.0524
 85 H      0.9038     1.0000     0.0962     0.9951     0.9439     0.0512
 86 H      0.8785     1.0000     0.1215     0.9716     0.9185     0.0530
 87 H      0.8847     1.0000     0.1153     0.9710     0.9179     0.0530
 88 H      0.8859     1.0000     0.1141     0.9754     0.9226     0.0528
 89 H      0.8809     1.0000     0.1191     0.9731     0.9226     0.0506

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9182 B(  0-C ,  4-C ) :   0.9190 B(  0-C ,  5-H ) :   0.9387 
B(  0-C ,  6-H ) :   0.9349 B(  1-C ,  2-C ) :   0.9204 B(  1-C ,  7-H ) :   0.9270 
B(  1-C ,  8-H ) :   0.9262 B(  2-C ,  3-C ) :   0.9177 B(  2-C ,  9-H ) :   0.9479 
B(  2-C , 10-H ) :   0.9284 B(  3-C ,  4-C ) :   0.9210 B(  3-C , 11-H ) :   0.9447 
B(  3-C , 12-H ) :   0.9364 B(  4-C , 13-H ) :   0.9338 B(  4-C , 14-H ) :   0.9339 
B( 15-C , 16-C ) :   0.9035 B( 15-C , 19-C ) :   0.9053 B( 15-C , 20-H ) :   0.9365 
B( 15-C , 21-H ) :   0.9411 B( 16-C , 17-C ) :   0.9123 B( 16-C , 22-H ) :   0.9308 
B( 16-C , 23-H ) :   0.9396 B( 17-C , 18-C ) :   0.9027 B( 17-C , 24-H ) :   0.9305 
B( 17-C , 25-H ) :   0.9426 B( 18-C , 19-C ) :   0.8941 B( 18-C , 26-H ) :   0.9396 
B( 18-C , 27-H ) :   0.9421 B( 19-C , 28-H ) :   0.9363 B( 19-C , 29-H ) :   0.9458 
B( 30-C , 31-C ) :   0.9027 B( 30-C , 34-C ) :   0.9113 B( 30-C , 35-H ) :   0.9442 
B( 30-C , 36-H ) :   0.9338 B( 31-C , 32-C ) :   0.9130 B( 31-C , 37-H ) :   0.9395 
B( 31-C , 38-H ) :   0.9415 B( 32-C , 33-C ) :   0.9033 B( 32-C , 39-H ) :   0.9284 
B( 32-C , 40-H ) :   0.9446 B( 33-C , 34-C ) :   0.9226 B( 33-C , 41-H ) :   0.9390 
B( 33-C , 42-H ) :   0.9401 B( 34-C , 43-H ) :   0.9422 B( 34-C , 44-H ) :   0.9338 
B( 45-C , 46-C ) :   0.9139 B( 45-C , 49-C ) :   0.9156 B( 45-C , 50-H ) :   0.9310 
B( 45-C , 51-H ) :   0.9412 B( 46-C , 47-C ) :   0.9149 B( 46-C , 52-H ) :   0.9364 
B( 46-C , 53-H ) :   0.9470 B( 47-C , 48-C ) :   0.9093 B( 47-C , 54-H ) :   0.9376 
B( 47-C , 55-H ) :   0.9362 B( 48-C , 49-C ) :   0.9126 B( 48-C , 56-H ) :   0.9502 
B( 48-C , 57-H ) :   0.9390 B( 49-C , 58-H ) :   0.9439 B( 49-C , 59-H ) :   0.9270 
B( 60-C , 61-C ) :   0.9174 B( 60-C , 64-C ) :   0.9147 B( 60-C , 65-H ) :   0.9452 
B( 60-C , 66-H ) :   0.9399 B( 61-C , 62-C ) :   0.9134 B( 61-C , 67-H ) :   0.9439 
B( 61-C , 68-H ) :   0.9297 B( 62-C , 63-C ) :   0.9009 B( 62-C , 69-H ) :   0.9482 
B( 62-C , 70-H ) :   0.9367 B( 63-C , 64-C ) :   0.9040 B( 63-C , 71-H ) :   0.9455 
B( 63-C , 72-H ) :   0.9351 B( 64-C , 73-H ) :   0.9372 B( 64-C , 74-H ) :   0.9510 
B( 75-C , 76-C ) :   0.9165 B( 75-C , 79-C ) :   0.9191 B( 75-C , 80-H ) :   0.9407 
B( 75-C , 81-H ) :   0.9362 B( 76-C , 77-C ) :   0.9080 B( 76-C , 82-H ) :   0.9388 
B( 76-C , 83-H ) :   0.9426 B( 77-C , 78-C ) :   0.8962 B( 77-C , 84-H ) :   0.9288 
B( 77-C , 85-H ) :   0.9434 B( 78-C , 79-C ) :   0.9187 B( 78-C , 86-H ) :   0.9304 
B( 78-C , 87-H ) :   0.9404 B( 79-C , 88-H ) :   0.9328 B( 79-C , 89-H ) :   0.9429 



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

Total time                : 1715.286 sec
Integral trafo            :   17.592 sec (  1.0%)
FC preparation            :   40.270 sec (  2.3%)
I/O of integrals          :    0.549 sec (  0.0%)
K(i,j) Operators          :  100.038 sec (  5.8%)
T(i,j) pair energies      :    8.389 sec (  0.5%)
V-calculation             :    0.130 sec (  0.0%)
V**(-1/2)                 :    0.892 sec (  0.1%)
Gamma(ia|P)               :   92.210 sec (  5.4%)
Gamma-Trafo               :    6.753 sec (  0.4%)
D(virtual)                :    2.754 sec (  0.2%)
D(internal)               :  267.513 sec ( 15.6%)
W(virtual)                :    5.496 sec (  0.3%)
W(internal)               :  556.767 sec ( 32.5%)
L(virtual)                :   78.495 sec (  4.6%)
L(internal)               :    3.361 sec (  0.2%)
G(D)                      :   20.097 sec (  1.2%)
G(Z)                      :   20.919 sec (  1.2%)
Z-Vector Solution         :   50.987 sec (  3.0%)
3-Index Derivative        :  104.668 sec (  6.1%)
2-Index Derivative        :    1.209 sec (  0.1%)
Separable Gradient (RIJ)  :   21.057 sec (  1.2%)
Separable Gradient (COSX) :  160.287 sec (  9.3%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.245664807 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.00435056   0.02495483  -0.00937818
  1:   0.01417629   0.01174898   0.04067770
  2:  -0.02542443  -0.02738247   0.02474550
  3:   0.00930331  -0.04896078  -0.02343093
  4:   0.01328219   0.04572422   0.02685569
  5:  -0.01915816  -0.00647724   0.00483082
  6:   0.00215022  -0.00813746  -0.01031990
  7:  -0.03410443  -0.01759073  -0.00747820
  8:   0.02225066   0.01633649  -0.02625820
  9:   0.02832887  -0.00029460  -0.00996332
 10:  -0.00349833   0.00471472  -0.01213053
 11:   0.00619999  -0.00750928  -0.01847758
 12:   0.00638503  -0.01590313   0.01238493
 13:  -0.01988941   0.00034965   0.00463693
 14:   0.00205490   0.02752748   0.00404906
 15:  -0.00971566   0.00235715  -0.02262217
 16:   0.03733753  -0.00489195   0.02610206
 17:  -0.01656736  -0.03234077   0.02463442
 18:   0.01092991  -0.00988845  -0.00411591
 19:  -0.04301820   0.07187632  -0.00869498
 20:  -0.01388553   0.01372831  -0.00264469
 21:   0.00741190   0.01381675   0.01584645
 22:   0.00063643  -0.01341927  -0.00830734
 23:  -0.01704626   0.01109909   0.00014656
 24:   0.00982109  -0.00488717   0.00424827
 25:   0.00707782   0.00608220  -0.01176823
 26:  -0.00017291  -0.00428437  -0.00136243
 27:  -0.00904378   0.00734007   0.00672248
 28:   0.02059496  -0.00899559  -0.00827967
 29:   0.01622747  -0.04704405  -0.01029860
 30:  -0.02083433  -0.01065849  -0.03835888
 31:   0.04883908  -0.01060210  -0.01446547
 32:  -0.03396603   0.03736479  -0.01647111
 33:   0.02506039   0.00575344  -0.03246491
 34:   0.00476718   0.02727033   0.04407082
 35:   0.00054766  -0.00745575   0.03549006
 36:  -0.01703604  -0.02076708  -0.00398577
 37:   0.00061535  -0.00746983   0.00345571
 38:  -0.00399869   0.02109814  -0.00331215
 39:  -0.00637744  -0.00876439   0.02132803
 40:   0.00217680  -0.02127608  -0.00072979
 41:   0.00772252  -0.00351334  -0.00514407
 42:  -0.00363726  -0.00991387   0.00448103
 43:  -0.01505063   0.00272888   0.00369465
 44:   0.01120371   0.00564726   0.00205485
 45:   0.02289483  -0.00210335  -0.03307266
 46:  -0.01531702  -0.00748319   0.01773080
 47:  -0.02679207  -0.00382189  -0.02559229
 48:   0.02512552   0.02504364   0.00837872
 49:  -0.03796009  -0.04619998  -0.01332472
 50:  -0.01124287   0.01140945   0.01116422
 51:  -0.00434448   0.00050898   0.01030990
 52:   0.00826648  -0.00021298   0.01120551
 53:   0.02436196  -0.00932298  -0.01656189
 54:   0.00343893   0.00124083   0.00782051
 55:  -0.01570631  -0.00058931   0.00465184
 56:  -0.00101488   0.02186764   0.01167243
 57:   0.00533940   0.01157408  -0.00373636
 58:   0.01555384  -0.00240282  -0.01344476
 59:   0.00656447   0.00013328   0.02412375
 60:  -0.00048977  -0.01489791  -0.03514574
 61:   0.00481638   0.00877036   0.00748419
 62:  -0.00563782  -0.03035635  -0.00671052
 63:  -0.04693577   0.03186458   0.01094545
 64:   0.02191920   0.01621789  -0.00968512
 65:  -0.00565012   0.00529095   0.02666906
 66:  -0.00112663  -0.00352950   0.01367972
 67:   0.00290484   0.01006330   0.00140721
 68:   0.00732339  -0.01529041  -0.01522710
 69:  -0.00289927  -0.00029178  -0.01112717
 70:   0.01269974   0.01980721   0.00354542
 71:   0.00618254  -0.01555601  -0.01839765
 72:   0.00360501  -0.00113817   0.00889860
 73:  -0.00798322  -0.01182590  -0.00249723
 74:   0.01213139   0.00040915   0.02604784
 75:  -0.01664354   0.01582150  -0.00139622
 76:  -0.00728736  -0.02053894   0.00717486
 77:   0.02060161   0.00192540  -0.01065543
 78:  -0.02299178  -0.00750059  -0.00678671
 79:   0.03664585  -0.00071816  -0.01291871
 80:   0.00286268  -0.01768616  -0.01835486
 81:   0.00285606   0.00006378  -0.00683663
 82:   0.00010906  -0.00484962  -0.00586225
 83:  -0.01414667   0.00212219   0.00022118
 84:   0.00349259   0.02413570   0.00707359
 85:  -0.01051254  -0.00291331   0.00897556
 86:   0.01912479   0.01250034   0.01406905
 87:   0.00530648  -0.00203443   0.01230897
 88:  -0.00253258  -0.00563571   0.01333963
 89:  -0.01567946   0.00679586  -0.00125204

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.285170
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1570.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.245664806873
-------------------------   --------------------


                            ***************************************
                            *     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  = (38.567560, 32.461768 46.797827)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.16721      -0.19092      -0.57470
Nuclear contribution   :      0.13657       0.23297       0.56234
                        -----------------------------------------
Total Dipole Moment    :     -0.03065       0.04205      -0.01236
                        -----------------------------------------
Magnitude (a.u.)       :      0.05348
Magnitude (Debye)      :      0.13593



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002334     0.001988     0.001794 
Rotational constants in MHz :    69.984476    59.601819    53.775150 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.017063    -0.022471     0.045430 
x,y,z [Debye]:    -0.043369    -0.057118     0.115474 

 

                         *** 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  = (38.567560, 32.461768 46.797827)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.16721      -0.19106      -0.57383
Nuclear contribution   :      0.13657       0.23297       0.56234
                        -----------------------------------------
Total Dipole Moment    :     -0.03064       0.04191      -0.01149
                        -----------------------------------------
Magnitude (a.u.)       :      0.05317
Magnitude (Debye)      :      0.13515



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002334     0.001988     0.001794 
Rotational constants in MHz :    69.984476    59.601819    53.775150 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.016228    -0.022203     0.045508 
x,y,z [Debye]:    -0.041250    -0.056436     0.115672 

 

                           *** 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  = (38.567560, 32.461768 46.797827)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.15909      -0.20297      -0.55481
Nuclear contribution   :      0.13657       0.23297       0.56234
                        -----------------------------------------
Total Dipole Moment    :     -0.02252       0.03000       0.00752
                        -----------------------------------------
Magnitude (a.u.)       :      0.03826
Magnitude (Debye)      :      0.09724



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002334     0.001988     0.001794 
Rotational constants in MHz :    69.984476    59.601819    53.775150 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.002845    -0.011031     0.036522 
x,y,z [Debye]:     0.007232    -0.028039     0.092832 

 

Timings for individual modules:

Sum of individual times         ...     1940.604 sec (=  32.343 min)
GTO integral calculation        ...        5.414 sec (=   0.090 min)   0.3 %
SCF iterations                  ...      216.413 sec (=   3.607 min)  11.2 %
MP2 module                      ...     1718.778 sec (=  28.646 min)  88.6 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 32 minutes 26 seconds 567 msec
