
                                 *****************
                                 * 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  15.05  14.29  16.04  #1
| 14>   C  16.37  14.96  15.57  #2
| 15>   C  16.45  14.68  14.06  #3
| 16>   C  15.25  13.87  13.61  #4
| 17>   C  14.33  13.68  14.81  #5
| 18>   H  14.4  14.96  16.55  #6
| 19>   H  15.28  13.51  16.75  #7
| 20>   H  17.31  14.58  16.04  #8
| 21>   H  16.51  16.05  15.75  #9
| 22>   H  17.36  14.16  13.76  #10
| 23>   H  16.44  15.59  13.45  #11
| 24>   H  15.57  12.9  13.18  #12
| 25>   H  14.71  14.41  12.79  #13
| 26>   H  14.07  12.62  14.96  #14
| 27>   H  13.41  14.22  14.59  #15
| 28>   C  25.8  20.58  17.98  #16
| 29>   C  25.21  19.16  18.43  #17
| 30>   C  23.69  19.33  18.76  #18
| 31>   C  23.47  20.87  18.98  #19
| 32>   C  24.76  21.56  18.68  #20
| 33>   H  25.82  20.72  16.91  #21
| 34>   H  26.74  20.82  18.52  #22
| 35>   H  25.77  18.7  19.25  #23
| 36>   H  25.18  18.42  17.58  #24
| 37>   H  23.4  18.83  19.67  #25
| 38>   H  23.07  18.94  17.99  #26
| 39>   H  23.21  20.98  20.02  #27
| 40>   H  22.6  21.27  18.36  #28
| 41>   H  25.18  21.95  19.62  #29
| 42>   H  24.78  22.41  17.91  #30
| 43>   C  19.59  18.38  20.33  #31
| 44>   C  18.27  17.54  20.28  #32
| 45>   C  17.57  17.79  18.95  #33
| 46>   C  18.5  18.68  18.16  #34
| 47>   C  19.85  18.9  18.93  #35
| 48>   H  20.43  17.78  20.68  #36
| 49>   H  19.56  19.14  21.14  #37
| 50>   H  17.6  17.97  21.1  #38
| 51>   H  18.37  16.52  20.39  #39
| 52>   H  16.63  18.4  19  #40
| 53>   H  17.35  16.82  18.39  #41
| 54>   H  18  19.62  17.87  #42
| 55>   H  18.72  18.23  17.23  #43
| 56>   H  20.11  19.95  19.01  #44
| 57>   H  20.73  18.4  18.43  #45
| 58>   C  22.28  14.5  15.76  #46
| 59>   C  20.9  14.44  16.47  #47
| 60>   C  20.7  15.68  17.25  #48
| 61>   C  21.91  16.52  17.21  #49
| 62>   C  23  15.65  16.43  #50
| 63>   H  22.12  14.6  14.71  #51
| 64>   H  22.84  13.57  16.03  #52
| 65>   H  20.88  13.53  17.09  #53
| 66>   H  20.13  14.4  15.69  #54
| 67>   H  20.3  15.51  18.23  #55
| 68>   H  19.93  16.16  16.71  #56
| 69>   H  22.22  16.7  18.22  #57
| 70>   H  21.73  17.43  16.69  #58
| 71>   H  23.84  15.35  16.97  #59
| 72>   H  23.48  16.26  15.73  #60
| 73>   C  19.12  18.62  13.69  #61
| 74>   C  19.28  19.22  12.31  #62
| 75>   C  17.87  19.58  11.82  #63
| 76>   C  16.89  19.22  12.94  #64
| 77>   C  17.6  18.29  13.91  #65
| 78>   H  19.43  19.36  14.36  #66
| 79>   H  19.84  17.73  13.74  #67
| 80>   H  19.83  18.63  11.61  #68
| 81>   H  19.72  20.23  12.38  #69
| 82>   H  17.61  19.09  10.91  #70
| 83>   H  17.89  20.67  11.56  #71
| 84>   H  16.03  18.64  12.48  #72
| 85>   H  16.49  20.07  13.44  #73
| 86>   H  17.47  17.2  13.78  #74
| 87>   H  17.3  18.56  14.96  #75
| 88>   C  19.84  13.48  22.3  #76
| 89>   C  20.05  14.33  21.01  #77
| 90>   C  21.58  14.5  20.8  #78
| 91>   C  22.28  14.32  22.14  #79
| 92>   C  21.29  13.48  22.94  #80
| 93>   H  19.66  12.42  21.98  #81
| 94>   H  19.09  13.73  23.03  #82
| 95>   H  19.52  15.29  21.14  #83
| 96>   H  19.55  13.92  20.17  #84
| 97>   H  21.81  15.51  20.44  #85
| 98>   H  21.89  13.73  20.01  #86
| 99>   H  22.54  15.21  22.72  #87
|100>   H  23.23  13.81  22.02  #88
|101>   H  21.38  13.65  24.01  #89
|102>   H  21.49  12.48  22.84  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     15.050000   14.290000   16.040000
  C     16.370000   14.960000   15.570000
  C     16.450000   14.680000   14.060000
  C     15.250000   13.870000   13.610000
  C     14.330000   13.680000   14.810000
  H     14.400000   14.960000   16.550000
  H     15.280000   13.510000   16.750000
  H     17.310000   14.580000   16.040000
  H     16.510000   16.050000   15.750000
  H     17.360000   14.160000   13.760000
  H     16.440000   15.590000   13.450000
  H     15.570000   12.900000   13.180000
  H     14.710000   14.410000   12.790000
  H     14.070000   12.620000   14.960000
  H     13.410000   14.220000   14.590000
  C     25.800000   20.580000   17.980000
  C     25.210000   19.160000   18.430000
  C     23.690000   19.330000   18.760000
  C     23.470000   20.870000   18.980000
  C     24.760000   21.560000   18.680000
  H     25.820000   20.720000   16.910000
  H     26.740000   20.820000   18.520000
  H     25.770000   18.700000   19.250000
  H     25.180000   18.420000   17.580000
  H     23.400000   18.830000   19.670000
  H     23.070000   18.940000   17.990000
  H     23.210000   20.980000   20.020000
  H     22.600000   21.270000   18.360000
  H     25.180000   21.950000   19.620000
  H     24.780000   22.410000   17.910000
  C     19.590000   18.380000   20.330000
  C     18.270000   17.540000   20.280000
  C     17.570000   17.790000   18.950000
  C     18.500000   18.680000   18.160000
  C     19.850000   18.900000   18.930000
  H     20.430000   17.780000   20.680000
  H     19.560000   19.140000   21.140000
  H     17.600000   17.970000   21.100000
  H     18.370000   16.520000   20.390000
  H     16.630000   18.400000   19.000000
  H     17.350000   16.820000   18.390000
  H     18.000000   19.620000   17.870000
  H     18.720000   18.230000   17.230000
  H     20.110000   19.950000   19.010000
  H     20.730000   18.400000   18.430000
  C     22.280000   14.500000   15.760000
  C     20.900000   14.440000   16.470000
  C     20.700000   15.680000   17.250000
  C     21.910000   16.520000   17.210000
  C     23.000000   15.650000   16.430000
  H     22.120000   14.600000   14.710000
  H     22.840000   13.570000   16.030000
  H     20.880000   13.530000   17.090000
  H     20.130000   14.400000   15.690000
  H     20.300000   15.510000   18.230000
  H     19.930000   16.160000   16.710000
  H     22.220000   16.700000   18.220000
  H     21.730000   17.430000   16.690000
  H     23.840000   15.350000   16.970000
  H     23.480000   16.260000   15.730000
  C     19.120000   18.620000   13.690000
  C     19.280000   19.220000   12.310000
  C     17.870000   19.580000   11.820000
  C     16.890000   19.220000   12.940000
  C     17.600000   18.290000   13.910000
  H     19.430000   19.360000   14.360000
  H     19.840000   17.730000   13.740000
  H     19.830000   18.630000   11.610000
  H     19.720000   20.230000   12.380000
  H     17.610000   19.090000   10.910000
  H     17.890000   20.670000   11.560000
  H     16.030000   18.640000   12.480000
  H     16.490000   20.070000   13.440000
  H     17.470000   17.200000   13.780000
  H     17.300000   18.560000   14.960000
  C     19.840000   13.480000   22.300000
  C     20.050000   14.330000   21.010000
  C     21.580000   14.500000   20.800000
  C     22.280000   14.320000   22.140000
  C     21.290000   13.480000   22.940000
  H     19.660000   12.420000   21.980000
  H     19.090000   13.730000   23.030000
  H     19.520000   15.290000   21.140000
  H     19.550000   13.920000   20.170000
  H     21.810000   15.510000   20.440000
  H     21.890000   13.730000   20.010000
  H     22.540000   15.210000   22.720000
  H     23.230000   13.810000   22.020000
  H     21.380000   13.650000   24.010000
  H     21.490000   12.480000   22.840000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   28.440378   27.004186   30.311207
   1 C     6.0000    0    12.011   30.934817   28.270303   29.423036
   2 C     6.0000    0    12.011   31.085995   27.741180   26.569549
   3 C     6.0000    0    12.011   28.818324   26.210501   25.719173
   4 C     6.0000    0    12.011   27.079775   25.851454   27.986844
   5 H     1.0000    0     1.008   27.212056   28.270303   31.274968
   6 H     1.0000    0     1.008   28.875015   25.530200   31.652913
   7 H     1.0000    0     1.008   32.711159   27.552207   30.311207
   8 H     1.0000    0     1.008   31.199378   30.330104   29.763187
   9 H     1.0000    0     1.008   32.805646   26.758522   26.002632
  10 H     1.0000    0     1.008   31.067098   29.460830   25.416817
  11 H     1.0000    0     1.008   29.423036   24.377467   24.906590
  12 H     1.0000    0     1.008   27.797871   27.230954   24.169597
  13 H     1.0000    0     1.008   26.588447   23.848344   28.270303
  14 H     1.0000    0     1.008   25.341227   26.871906   27.571104
  15 C     6.0000    0    12.011   48.754934   38.890564   33.977276
  16 C     6.0000    0    12.011   47.639996   36.207153   34.827653
  17 C     6.0000    0    12.011   44.767612   36.528406   35.451262
  18 C     6.0000    0    12.011   44.351872   39.438584   35.867002
  19 C     6.0000    0    12.011   46.789619   40.742495   35.300084
  20 H     1.0000    0     1.008   48.792729   39.155125   31.955269
  21 H     1.0000    0     1.008   50.531277   39.344098   34.997728
  22 H     1.0000    0     1.008   48.698242   35.337879   36.377228
  23 H     1.0000    0     1.008   47.583304   34.808755   33.221385
  24 H     1.0000    0     1.008   44.219592   35.583543   37.170913
  25 H     1.0000    0     1.008   43.595982   35.791413   33.996173
  26 H     1.0000    0     1.008   43.860544   39.646454   37.832317
  27 H     1.0000    0     1.008   42.707811   40.194475   34.695372
  28 H     1.0000    0     1.008   47.583304   41.479489   37.076427
  29 H     1.0000    0     1.008   46.827414   42.348763   33.844995
  30 C     6.0000    0    12.011   37.019735   34.733166   38.418132
  31 C     6.0000    0    12.011   34.525296   33.145796   38.323646
  32 C     6.0000    0    12.011   33.202488   33.618228   35.810310
  33 C     6.0000    0    12.011   34.959933   35.300084   34.317427
  34 C     6.0000    0    12.011   37.511064   35.715824   35.772516
  35 H     1.0000    0     1.008   38.607105   33.599331   39.079536
  36 H     1.0000    0     1.008   36.963043   36.169358   39.948810
  37 H     1.0000    0     1.008   33.259180   33.958379   39.873221
  38 H     1.0000    0     1.008   34.714269   31.218276   38.531516
  39 H     1.0000    0     1.008   31.426146   34.770961   35.904797
  40 H     1.0000    0     1.008   32.786748   31.785194   34.752064
  41 H     1.0000    0     1.008   34.015070   37.076427   33.769406
  42 H     1.0000    0     1.008   35.375673   34.449707   32.559981
  43 H     1.0000    0     1.008   38.002393   37.700036   35.923694
  44 H     1.0000    0     1.008   39.174023   34.770961   34.827653
  45 C     6.0000    0    12.011   42.103098   27.401029   29.782084
  46 C     6.0000    0    12.011   39.495276   27.287645   31.123789
  47 C     6.0000    0    12.011   39.117331   29.630906   32.597776
  48 C     6.0000    0    12.011   41.403900   31.218276   32.522187
  49 C     6.0000    0    12.011   43.463701   29.574214   31.048200
  50 H     1.0000    0     1.008   41.800742   27.590002   27.797871
  51 H     1.0000    0     1.008   43.161345   25.643584   30.292310
  52 H     1.0000    0     1.008   39.457482   25.567995   32.295420
  53 H     1.0000    0     1.008   38.040187   27.212056   29.649803
  54 H     1.0000    0     1.008   38.361441   29.309652   34.449707
  55 H     1.0000    0     1.008   37.662242   30.537974   31.577324
  56 H     1.0000    0     1.008   41.989715   31.558426   34.430810
  57 H     1.0000    0     1.008   41.063749   32.937927   31.539529
  58 H     1.0000    0     1.008   45.051071   29.007296   32.068652
  59 H     1.0000    0     1.008   44.370770   30.726947   29.725392
  60 C     6.0000    0    12.011   36.131564   35.186701   25.870351
  61 C     6.0000    0    12.011   36.433920   36.320536   23.262529
  62 C     6.0000    0    12.011   33.769406   37.000838   22.336563
  63 C     6.0000    0    12.011   31.917474   36.320536   24.453056
  64 C     6.0000    0    12.011   33.259180   34.563091   26.286091
  65 H     1.0000    0     1.008   36.717379   36.585098   27.136467
  66 H     1.0000    0     1.008   37.492166   33.504844   25.964837
  67 H     1.0000    0     1.008   37.473269   35.205598   21.939720
  68 H     1.0000    0     1.008   37.265399   38.229160   23.394810
  69 H     1.0000    0     1.008   33.278077   36.074872   20.616912
  70 H     1.0000    0     1.008   33.807201   39.060639   21.845234
  71 H     1.0000    0     1.008   30.292310   35.224495   23.583782
  72 H     1.0000    0     1.008   31.161584   37.926804   25.397919
  73 H     1.0000    0     1.008   33.013516   32.503290   26.040426
  74 H     1.0000    0     1.008   32.692262   35.073317   28.270303
  75 C     6.0000    0    12.011   37.492166   25.473508   42.140893
  76 C     6.0000    0    12.011   37.889009   27.079775   39.703146
  77 C     6.0000    0    12.011   40.780290   27.401029   39.306304
  78 C     6.0000    0    12.011   42.103098   27.060878   41.838537
  79 C     6.0000    0    12.011   40.232269   25.473508   43.350318
  80 H     1.0000    0     1.008   37.152016   23.470399   41.536180
  81 H     1.0000    0     1.008   36.074872   25.945940   43.520393
  82 H     1.0000    0     1.008   36.887454   28.893913   39.948810
  83 H     1.0000    0     1.008   36.944146   26.304988   38.115776
  84 H     1.0000    0     1.008   41.214927   29.309652   38.626002
  85 H     1.0000    0     1.008   41.366105   25.945940   37.813420
  86 H     1.0000    0     1.008   42.594427   28.742734   42.934578
  87 H     1.0000    0     1.008   43.898338   26.097118   41.611769
  88 H     1.0000    0     1.008   40.402345   25.794762   45.372324
  89 H     1.0000    0     1.008   40.610215   23.583782   43.161345

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.553125880281     0.00000000     0.00000000
 C      2   1   0     1.537823136775   105.23676237     0.00000000
 C      3   2   1     1.516113452219   110.33706841   359.62159949
 C      4   3   2     1.523975065413   108.10198736     3.20865551
 H      1   2   3     1.063719887940   113.12350755   234.59818803
 H      1   2   3     1.079536937765   109.24717497   117.20985011
 H      2   1   3     1.117541945522   116.16268786   240.74830180
 H      2   1   3     1.113597772986   118.69719914   122.64868198
 H      3   2   1     1.090183470797   113.60787310   236.98636603
 H      3   2   1     1.095582037093   113.26595537   117.93449022
 H      4   3   2     1.108241850861   110.74682674   240.46499375
 H      4   3   2     1.120535586227   109.94818176   123.55357210
 H      5   4   3     1.101680534456   111.69337868   231.84859102
 H      5   4   3     1.089219904335   106.80084407   114.25525698
 C      9   2   1    10.573452605464   124.32604700   145.49397134
 C     16   9   2     1.602186006680    49.90736201   323.10289598
 C     17  16   9     1.564672489692   108.70377523   320.11068834
 C     18  17  16     1.571114254279   105.78689894   341.64431003
 C     19  18  17     1.493385415758   107.68599398     4.50442535
 H     16   9   2     1.079305332147    82.11224055    93.25412907
 H     16   9   2     1.110315270543   159.88806602   297.90391286
 H     17  16   9     1.094349121624   113.23846014   194.13543404
 H     17  16   9     1.127386357909   112.32039810    71.97178185
 H     18  17  16     1.078053801997   112.88987065   224.49171274
 H     18  17  16     1.062732327541   111.96632155   104.27719487
 H     19  18  17     1.077636302284   105.60332406   246.07688513
 H     19  18  17     1.140745370361   111.98671182   129.07916288
 H     20  19  18     1.100954131651   108.76493004   249.51951834
 H     20  19  18     1.147083257658   119.49077827   125.39548204
 C     25  18  17     3.892839580563   117.38745139   193.60294294
 C     31  25  18     1.565407295243   151.87256886    95.90522128
 C     32  31  25     1.523614124377   109.10153105   270.75936473
 C     33  32  31     1.510331089530   105.68718749     4.27882311
 C     31  25  18     1.515915564931    68.64813612     8.76407387
 H     31  25  18     1.090000000000    50.49307014   153.23737339
 H     31  25  18     1.111125555462    94.06869320   252.06450415
 H     32  31  25     1.142891070925   105.63585431   155.83828614
 H     32  31  25     1.030776406404   116.47309985    32.57871221
 H     33  32  31     1.121695145750   115.80658175   251.42806979
 H     33  32  31     1.141446450781   112.17111120   125.70504125
 H     34  33  32     1.103494449465   111.12631989   237.69807692
 H     34  33  32     1.056314347152   109.73828361   124.37480210
 H     35  31  25     1.084665847162   107.76182795   284.55687373
 H     35  31  25     1.128893263334   113.00506076    41.25091293
 C     45  35  31     4.974072777915   145.88685966    85.18432012
 C     46  45  35     1.553093686807    60.52872185   344.57921529
 C     47  46  45     1.478512766262   109.20617651   357.06768929
 C     48  47  46     1.473533168951   110.65239430   354.85579582
 C     46  45  35     1.513208511739    46.74311949   186.82117636
 H     46  45  35     1.066817697641   114.08490135    83.22850904
 H     46  45  35     1.118659912574   132.70867332   257.38807518
 H     47  46  45     1.101317392944   107.78324529   233.74351094
 H     47  46  45     1.096767979110   107.46412549   114.10862175
 H     48  47  46     1.072054103112   113.56168274   223.86777540
 H     48  47  46     1.055888251663   102.12834737   110.77591252
 H     49  48  47     1.071727577326   107.91961322   236.57939081
 H     49  48  47     1.063437821408   111.22864577   114.00879531
 H     50  46  45     1.042688831819   113.20143191   134.43118815
 H     50  46  45     1.045227248018   111.43867227   244.15906646
 C     43  34  33     3.583810820900   147.83765587   136.53002532
 C     61  43  34     1.513274595042   162.88769574    12.23696503
 C     62  61  43     1.535512943612   106.67101366   277.32561038
 C     63  62  61     1.531143363634   107.40837805     1.49019434
 C     64  63  62     1.519835517416   108.16293524   343.50927653
 H     61  43  34     1.045275083411    58.46618440    37.19659939
 H     61  43  34     1.145862120850    86.70404912   152.64336213
 H     62  61  43     1.067988763986   115.66606763   150.50237879
 H     62  61  43     1.103902169578   110.30883288    24.90217553
 H     63  62  61     1.065739180100   112.87399226   238.66048761
 H     63  62  61     1.120758671615   106.59818023   124.28165573
 H     64  63  62     1.134724636200   107.98286504   227.50435424
 H     64  63  62     1.064189832690   113.35695797   107.53067212
 H     65  64  63     1.105395856696   118.25439616   264.96015693
 H     65  64  63     1.124899995555   108.92162292   140.74046886
 C     39  32  31     3.879510278373   149.84973745    48.10631999
 C     76  39  32     1.559070235749    38.41394048   258.38918213
 C     77  76  39     1.553673067283   107.70608679   140.87099680
 C     78  77  76     1.522497947453   108.71538196   336.64782903
 C     79  78  77     1.525024589966   103.20010800    23.79407769
 H     76  39  32     1.121784292990   122.62944271   181.84177884
 H     76  39  32     1.076057619275    83.56043816    75.12311007
 H     77  76  39     1.104264461078   108.17464273    18.22182413
 H     77  76  39     1.060047168762   112.41160846   266.71110242
 H     78  77  76     1.096631205100   110.59029903   218.79510124
 H     78  77  76     1.145905755287   106.62253553    99.68199349
 H     79  78  77     1.093663568013   118.67566485   263.26147940
 H     79  78  77     1.084896308409   111.15111024   143.49909064
 H     80  79  78     1.087152243248   112.11287017   207.52635546
 H     80  79  78     1.024695076596   111.07792768    92.34052398

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.934982565237     0.00000000     0.00000000
 C      2   1   0     2.906064570912   105.23676237     0.00000000
 C      3   2   1     2.865039212648   110.33706841   359.62159949
 C      4   3   2     2.879895508555   108.10198736     3.20865551
 H      1   2   3     2.010139271413   113.12350755   234.59818803
 H      1   2   3     2.040029163829   109.24717497   117.20985011
 H      2   1   3     2.111848220205   116.16268786   240.74830180
 H      2   1   3     2.104394814289   118.69719914   122.64868198
 H      3   2   1     2.060148195535   113.60787310   236.98636603
 H      3   2   1     2.070350007349   113.26595537   117.93449022
 H      4   3   2     2.094273588277   110.74682674   240.46499375
 H      4   3   2     2.117505381281   109.94818176   123.55357210
 H      5   4   3     2.081874497194   111.69337868   231.84859102
 H      5   4   3     2.058327318809   106.80084407   114.25525698
 C      9   2   1    19.980929714324   124.32604700   145.49397134
 C     16   9   2     3.027692768225    49.90736201   323.10289598
 C     17  16   9     2.956802494799   108.70377523   320.11068834
 C     18  17  16     2.968975665688   105.78689894   341.64431003
 C     19  18  17     2.822089448176   107.68599398     4.50442535
 H     16   9   2     2.039591492638    82.11224055    93.25412907
 H     16   9   2     2.098191783636   159.88806602   297.90391286
 H     17  16   9     2.068020134767   113.23846014   194.13543404
 H     17  16   9     2.130451463568   112.32039810    71.97178185
 H     18  17  16     2.037226443407   112.88987065   224.49171274
 H     18  17  16     2.008273052717   111.96632155   104.27719487
 H     19  18  17     2.036437483288   105.60332406   246.07688513
 H     19  18  17     2.155696338521   111.98671182   129.07916288
 H     20  19  18     2.080501794830   108.76493004   249.51951834
 H     20  19  18     2.167673209780   119.49077827   125.39548204
 C     25  18  17     7.356400690553   117.38745139   193.60294294
 C     31  25  18     2.958191076052   151.87256886    95.90522128
 C     32  31  25     2.879213428846   109.10153105   270.75936473
 C     33  32  31     2.854112130758   105.68718749     4.27882311
 C     31  25  18     2.864665259868    68.64813612     8.76407387
 H     31  25  18     2.059801485974    50.49307014   153.23737339
 H     31  25  18     2.099723000224    94.06869320   252.06450415
 H     32  31  25     2.159751124952   105.63585431   155.83828614
 H     32  31  25     1.947885113412   116.47309985    32.57871221
 H     33  32  31     2.119696631217   115.80658175   251.42806979
 H     33  32  31     2.157021188512   112.17111120   125.70504125
 H     34  33  32     2.085302299791   111.12631989   237.69807692
 H     34  33  32     1.996144827450   109.73828361   124.37480210
 H     35  31  25     2.049721397954   107.76182795   284.55687373
 H     35  31  25     2.133299102129   113.00506076    41.25091293
 C     45  35  31     9.399635320453   145.88685966    85.18432012
 C     46  45  35     2.934921728387    60.52872185   344.57921529
 C     47  46  45     2.793984213742   109.20617651   357.06768929
 C     48  47  46     2.784574138567   110.65239430   354.85579582
 C     46  45  35     2.859549670706    46.74311949   186.82117636
 H     46  45  35     2.015993283362   114.08490135    83.22850904
 H     46  45  35     2.113960871761   132.70867332   257.38807518
 H     47  46  45     2.081188259187   107.78324529   233.74351094
 H     47  46  45     2.072591112971   107.46412549   114.10862175
 H     48  47  46     2.025888655629   113.56168274   223.86777540
 H     48  47  46     1.995339623668   102.12834737   110.77591252
 H     49  48  47     2.025271611316   107.91961322   236.57939081
 H     49  48  47     2.009606242914   111.22864577   114.00879531
 H     50  46  45     1.970396335036   113.20143191   134.43118815
 H     50  46  45     1.975193246467   111.43867227   244.15906646
 C     43  34  33     6.772420967285   147.83765587   136.53002532
 C     61  43  34     2.859674550050   162.88769574    12.23696503
 C     62  61  43     2.901698938518   106.67101366   277.32561038
 C     63  62  61     2.893441629039   107.40837805     1.49019434
 C     64  63  62     2.872072896523   108.16293524   343.50927653
 H     61  43  34     1.975283642259    58.46618440    37.19659939
 H     61  43  34     2.165365595642    86.70404912   152.64336213
 H     62  61  43     2.018206278038   115.66606763   150.50237879
 H     62  61  43     2.086072779145   110.30883288    24.90217553
 H     63  62  61     2.013955180579   112.87399226   238.66048761
 H     63  62  61     2.117926951570   106.59818023   124.28165573
 H     64  63  62     2.144318799832   107.98286504   227.50435424
 H     64  63  62     2.011027338287   113.35695797   107.53067212
 H     65  64  63     2.088895438726   118.25439616   264.96015693
 H     65  64  63     2.125752919648   108.92162292   140.74046886
 C     39  32  31     7.331211959857   149.84973745    48.10631999
 C     76  39  32     2.946215769115    38.41394048   258.38918213
 C     77  76  39     2.936016598814   107.70608679   140.87099680
 C     78  77  76     2.877104160144   108.71538196   336.64782903
 C     79  78  77     2.881878822531   103.20010800    23.79407769
 H     76  39  32     2.119865095086   122.62944271   181.84177884
 H     76  39  32     2.033454204749    83.56043816    75.12311007
 H     77  76  39     2.086757410860   108.17464273    18.22182413
 H     77  76  39     2.003198837998   112.41160846   266.71110242
 H     78  77  76     2.072332647552   110.59029903   218.79510124
 H     78  77  76     2.165448052777   106.62253553    99.68199349
 H     79  78  77     2.066724626193   118.67566485   263.26147940
 H     79  78  77     2.050156906596   111.15111024   143.49909064
 H     80  79  78     2.054420005618   112.11287017   207.52635546
 H     80  79  78     1.936393065544   111.07792768    92.34052398

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     85815
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    155745
          la=0 lb=0:  30132 shell pairs
          la=1 lb=0:  27090 shell pairs
          la=1 lb=1:   6161 shell pairs
          la=2 lb=0:   9919 shell pairs
          la=2 lb=1:   4428 shell pairs
          la=2 lb=2:    813 shell pairs
          la=3 lb=0:   4510 shell pairs
          la=3 lb=1:   1953 shell pairs
          la=3 lb=2:    666 shell pairs
          la=3 lb=3:    143 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=   3002.190209157763 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 121.8 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            ....   3002.1902091578 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 5.082e-05
Time for diagonalization                   ...    0.331 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.231 sec
Total time needed                          ...    0.573 sec

Time for model grid setup =    0.959 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.0 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46737
Total number of batches                      ...      787
Average number of points per batch           ...       59
Average number of grid points per atom       ...      519
UseSFitting                                  ... on

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

Total number of grid points                  ...    95112
Total number of batches                      ...     1532
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1057
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                  ...   204817
Total number of batches                      ...     3245
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2276
UseSFitting                                  ... on

Time for X-Grid setup             =    4.541 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4110356817   0.000000000000 0.03711632  0.00042768  0.2215045 0.7000
  1  -1170.0522053173  -0.641169635570 0.03046564  0.00034299  0.1626987 0.7000
                               ***Turning on DIIS***
  2  -1170.4305825940  -0.378377276721 0.02270344  0.00022960  0.1208218 0.7000
  3  -1174.8021278282  -4.371545234138 0.05831326  0.00050454  0.0891536 0.0000
  4  -1170.9826816113   3.819446216908 0.00600318  0.00009127  0.0076538 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  -1171.23354449  -0.2508628783  0.001142  0.001142  0.003170  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20488427   0.0286602244  0.000386  0.000500  0.002930  0.000039
  7  -1171.20501453  -0.0001302688  0.000148  0.000262  0.001152  0.000015
  8  -1171.20503462  -0.0000200862  0.000055  0.000047  0.000325  0.000004
  9  -1171.20503585  -0.0000012310  0.000011  0.000012  0.000047  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.577148241 Eh
New exchange energy                            =   -177.577200569 Eh
Exchange energy change after final integration =     -0.000052328 Eh
Total energy after final integration           =  -1171.205088156 Eh
Final COS-X integration done in                =    43.990 sec

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

Total Energy       :        -1171.20508816 Eh          -31870.11069 eV

Components:
Nuclear Repulsion  :         3002.19020916 Eh           81693.74882 eV
Electronic Energy  :        -4173.39529731 Eh         -113563.85951 eV
One Electron Energy:        -7557.29004813 Eh         -205644.31696 eV
Two Electron Energy:         3383.89475081 Eh           92080.45745 eV
Max COSX asymmetry :            0.00000874 Eh               0.00024 eV

Virial components:
Potential Energy   :        -2341.95750314 Eh          -63727.90352 eV
Kinetic Energy     :         1170.75241499 Eh           31857.79283 eV
Virial Ratio       :            2.00038665


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

  Last Energy change         ...    2.2929e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    3.1086e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.7104e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.5414e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.9956e-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     -11.221587      -305.3549 
   1   2.0000     -11.220585      -305.3277 
   2   2.0000     -11.218729      -305.2771 
   3   2.0000     -11.216949      -305.2287 
   4   2.0000     -11.216627      -305.2200 
   5   2.0000     -11.216402      -305.2138 
   6   2.0000     -11.214471      -305.1613 
   7   2.0000     -11.211909      -305.0916 
   8   2.0000     -11.211627      -305.0839 
   9   2.0000     -11.210600      -305.0559 
  10   2.0000     -11.210559      -305.0548 
  11   2.0000     -11.210391      -305.0503 
  12   2.0000     -11.209923      -305.0375 
  13   2.0000     -11.209580      -305.0282 
  14   2.0000     -11.209522      -305.0266 
  15   2.0000     -11.209278      -305.0200 
  16   2.0000     -11.209026      -305.0131 
  17   2.0000     -11.208657      -305.0031 
  18   2.0000     -11.206291      -304.9387 
  19   2.0000     -11.206135      -304.9344 
  20   2.0000     -11.205710      -304.9229 
  21   2.0000     -11.205306      -304.9119 
  22   2.0000     -11.204388      -304.8869 
  23   2.0000     -11.202094      -304.8245 
  24   2.0000     -11.201789      -304.8162 
  25   2.0000     -11.201173      -304.7994 
  26   2.0000     -11.200671      -304.7858 
  27   2.0000     -11.196885      -304.6827 
  28   2.0000     -11.195749      -304.6518 
  29   2.0000     -11.186925      -304.4117 
  30   2.0000      -1.118745       -30.4426 
  31   2.0000      -1.112085       -30.2614 
  32   2.0000      -1.106536       -30.1104 
  33   2.0000      -1.105702       -30.0877 
  34   2.0000      -1.104458       -30.0538 
  35   2.0000      -1.094691       -29.7880 
  36   2.0000      -0.978365       -26.6227 
  37   2.0000      -0.966441       -26.2982 
  38   2.0000      -0.964532       -26.2463 
  39   2.0000      -0.963831       -26.2272 
  40   2.0000      -0.961949       -26.1760 
  41   2.0000      -0.959151       -26.0998 
  42   2.0000      -0.958453       -26.0808 
  43   2.0000      -0.955846       -26.0099 
  44   2.0000      -0.954247       -25.9664 
  45   2.0000      -0.953716       -25.9519 
  46   2.0000      -0.951007       -25.8782 
  47   2.0000      -0.948639       -25.8138 
  48   2.0000      -0.789548       -21.4847 
  49   2.0000      -0.779411       -21.2088 
  50   2.0000      -0.777933       -21.1686 
  51   2.0000      -0.773323       -21.0432 
  52   2.0000      -0.772853       -21.0304 
  53   2.0000      -0.772746       -21.0275 
  54   2.0000      -0.770331       -20.9618 
  55   2.0000      -0.761743       -20.7281 
  56   2.0000      -0.758963       -20.6524 
  57   2.0000      -0.757123       -20.6024 
  58   2.0000      -0.756280       -20.5794 
  59   2.0000      -0.753878       -20.5141 
  60   2.0000      -0.668075       -18.1792 
  61   2.0000      -0.658889       -17.9293 
  62   2.0000      -0.657496       -17.8914 
  63   2.0000      -0.650727       -17.7072 
  64   2.0000      -0.649725       -17.6799 
  65   2.0000      -0.646572       -17.5941 
  66   2.0000      -0.641434       -17.4543 
  67   2.0000      -0.640285       -17.4230 
  68   2.0000      -0.639065       -17.3899 
  69   2.0000      -0.635932       -17.3046 
  70   2.0000      -0.634324       -17.2608 
  71   2.0000      -0.620657       -16.8889 
  72   2.0000      -0.587608       -15.9896 
  73   2.0000      -0.580061       -15.7843 
  74   2.0000      -0.576553       -15.6888 
  75   2.0000      -0.575056       -15.6481 
  76   2.0000      -0.573614       -15.6088 
  77   2.0000      -0.572284       -15.5726 
  78   2.0000      -0.568912       -15.4809 
  79   2.0000      -0.568442       -15.4681 
  80   2.0000      -0.566243       -15.4083 
  81   2.0000      -0.565117       -15.3776 
  82   2.0000      -0.559703       -15.2303 
  83   2.0000      -0.558570       -15.1995 
  84   2.0000      -0.494881       -13.4664 
  85   2.0000      -0.491836       -13.3835 
  86   2.0000      -0.486412       -13.2359 
  87   2.0000      -0.485120       -13.2008 
  88   2.0000      -0.480657       -13.0793 
  89   2.0000      -0.479660       -13.0522 
  90   2.0000      -0.479410       -13.0454 
  91   2.0000      -0.476082       -12.9548 
  92   2.0000      -0.474827       -12.9207 
  93   2.0000      -0.474360       -12.9080 
  94   2.0000      -0.472694       -12.8627 
  95   2.0000      -0.468774       -12.7560 
  96   2.0000      -0.468156       -12.7392 
  97   2.0000      -0.466543       -12.6953 
  98   2.0000      -0.464623       -12.6430 
  99   2.0000      -0.463934       -12.6243 
 100   2.0000      -0.462284       -12.5794 
 101   2.0000      -0.461998       -12.5716 
 102   2.0000      -0.460806       -12.5392 
 103   2.0000      -0.460011       -12.5175 
 104   2.0000      -0.456637       -12.4257 
 105   2.0000      -0.456056       -12.4099 
 106   2.0000      -0.455396       -12.3920 
 107   2.0000      -0.449869       -12.2415 
 108   2.0000      -0.445939       -12.1346 
 109   2.0000      -0.444611       -12.0985 
 110   2.0000      -0.444176       -12.0866 
 111   2.0000      -0.442798       -12.0492 
 112   2.0000      -0.441038       -12.0012 
 113   2.0000      -0.438005       -11.9187 
 114   2.0000      -0.437389       -11.9019 
 115   2.0000      -0.432529       -11.7697 
 116   2.0000      -0.430340       -11.7102 
 117   2.0000      -0.428725       -11.6662 
 118   2.0000      -0.425180       -11.5697 
 119   2.0000      -0.420915       -11.4537 
 120   0.0000       0.106076         2.8865 
 121   0.0000       0.120983         3.2921 
 122   0.0000       0.125752         3.4219 
 123   0.0000       0.127425         3.4674 
 124   0.0000       0.135982         3.7003 
 125   0.0000       0.137995         3.7550 
 126   0.0000       0.145863         3.9691 
 127   0.0000       0.150489         4.0950 
 128   0.0000       0.155197         4.2231 
 129   0.0000       0.155972         4.2442 
 130   0.0000       0.162745         4.4285 
 131   0.0000       0.163347         4.4449 
 132   0.0000       0.166820         4.5394 
 133   0.0000       0.172437         4.6923 
 134   0.0000       0.176704         4.8084 
 135   0.0000       0.177111         4.8194 
 136   0.0000       0.181488         4.9385 
 137   0.0000       0.183574         4.9953 
 138   0.0000       0.186897         5.0857 
 139   0.0000       0.189183         5.1479 
 140   0.0000       0.189630         5.1601 
 141   0.0000       0.192579         5.2403 
 142   0.0000       0.193896         5.2762 
 143   0.0000       0.195444         5.3183 
 144   0.0000       0.199113         5.4181 
 145   0.0000       0.201431         5.4812 
 146   0.0000       0.202907         5.5214 
 147   0.0000       0.211062         5.7433 
 148   0.0000       0.212291         5.7767 
 149   0.0000       0.215218         5.8564 
 150   0.0000       0.216726         5.8974 
 151   0.0000       0.218837         5.9548 
 152   0.0000       0.223439         6.0801 
 153   0.0000       0.226212         6.1555 
 154   0.0000       0.229549         6.2464 
 155   0.0000       0.233155         6.3445 
 156   0.0000       0.236418         6.4333 
 157   0.0000       0.238094         6.4789 
 158   0.0000       0.239176         6.5083 
 159   0.0000       0.243213         6.6182 
 160   0.0000       0.249584         6.7915 
 161   0.0000       0.252608         6.8738 
 162   0.0000       0.255978         6.9655 
 163   0.0000       0.260229         7.0812 
 164   0.0000       0.263150         7.1607 
 165   0.0000       0.264839         7.2066 
 166   0.0000       0.268712         7.3120 
 167   0.0000       0.269891         7.3441 
 168   0.0000       0.273613         7.4454 
 169   0.0000       0.274846         7.4789 
 170   0.0000       0.277282         7.5452 
 171   0.0000       0.279497         7.6055 
 172   0.0000       0.282562         7.6889 
 173   0.0000       0.283432         7.7126 
 174   0.0000       0.286189         7.7876 
 175   0.0000       0.288647         7.8545 
 176   0.0000       0.290126         7.8947 
 177   0.0000       0.291929         7.9438 
 178   0.0000       0.293098         7.9756 
 179   0.0000       0.294252         8.0070 
 180   0.0000       0.298744         8.1292 
 181   0.0000       0.300436         8.1753 
 182   0.0000       0.302395         8.2286 
 183   0.0000       0.304346         8.2817 
 184   0.0000       0.306545         8.3415 
 185   0.0000       0.307373         8.3640 
 186   0.0000       0.311287         8.4706 
 187   0.0000       0.313743         8.5374 
 188   0.0000       0.315758         8.5922 
 189   0.0000       0.319823         8.7028 
 190   0.0000       0.321751         8.7553 
 191   0.0000       0.323448         8.8015 
 192   0.0000       0.324196         8.8218 
 193   0.0000       0.328892         8.9496 
 194   0.0000       0.330829         9.0023 
 195   0.0000       0.339157         9.2289 
 196   0.0000       0.341090         9.2815 
 197   0.0000       0.344097         9.3633 
 198   0.0000       0.347572         9.4579 
 199   0.0000       0.351667         9.5693 
 200   0.0000       0.351793         9.5728 
 201   0.0000       0.355485         9.6732 
 202   0.0000       0.356284         9.6950 
 203   0.0000       0.358894         9.7660 
 204   0.0000       0.365652         9.9499 
 205   0.0000       0.367527        10.0009 
 206   0.0000       0.369482        10.0541 
 207   0.0000       0.373693        10.1687 
 208   0.0000       0.376609        10.2481 
 209   0.0000       0.381766        10.3884 
 210   0.0000       0.382707        10.4140 
 211   0.0000       0.388667        10.5762 
 212   0.0000       0.389889        10.6094 
 213   0.0000       0.394850        10.7444 
 214   0.0000       0.397848        10.8260 
 215   0.0000       0.399912        10.8822 
 216   0.0000       0.404064        10.9951 
 217   0.0000       0.406479        11.0608 
 218   0.0000       0.408451        11.1145 
 219   0.0000       0.410539        11.1713 
 220   0.0000       0.416476        11.3329 
 221   0.0000       0.417821        11.3695 
 222   0.0000       0.422508        11.4970 
 223   0.0000       0.426445        11.6041 
 224   0.0000       0.427544        11.6341 
 225   0.0000       0.432320        11.7640 
 226   0.0000       0.433653        11.8003 
 227   0.0000       0.441497        12.0137 
 228   0.0000       0.445685        12.1277 
 229   0.0000       0.447488        12.1768 
 230   0.0000       0.453191        12.3319 
 231   0.0000       0.455294        12.3892 
 232   0.0000       0.461784        12.5658 
 233   0.0000       0.466325        12.6894 
 234   0.0000       0.468181        12.7398 
 235   0.0000       0.471118        12.8198 
 236   0.0000       0.475824        12.9478 
 237   0.0000       0.486751        13.2452 
 238   0.0000       0.489462        13.3189 
 239   0.0000       0.491384        13.3712 
 240   0.0000       0.495824        13.4921 
 241   0.0000       0.495853        13.4928 
 242   0.0000       0.506603        13.7854 
 243   0.0000       0.509314        13.8591 
 244   0.0000       0.510679        13.8963 
 245   0.0000       0.514131        13.9902 
 246   0.0000       0.516055        14.0426 
 247   0.0000       0.517076        14.0704 
 248   0.0000       0.518878        14.1194 
 249   0.0000       0.520128        14.1534 
 250   0.0000       0.524616        14.2755 
 251   0.0000       0.526097        14.3158 
 252   0.0000       0.526925        14.3384 
 253   0.0000       0.529878        14.4187 
 254   0.0000       0.533190        14.5088 
 255   0.0000       0.534127        14.5343 
 256   0.0000       0.538273        14.6472 
 257   0.0000       0.541627        14.7384 
 258   0.0000       0.542569        14.7641 
 259   0.0000       0.546059        14.8590 
 260   0.0000       0.552431        15.0324 
 261   0.0000       0.554518        15.0892 
 262   0.0000       0.555641        15.1198 
 263   0.0000       0.557628        15.1738 
 264   0.0000       0.559663        15.2292 
 265   0.0000       0.560653        15.2561 
 266   0.0000       0.565291        15.3824 
 267   0.0000       0.569364        15.4932 
 268   0.0000       0.571345        15.5471 
 269   0.0000       0.572209        15.5706 
 270   0.0000       0.574587        15.6353 
 271   0.0000       0.576481        15.6869 
 272   0.0000       0.578751        15.7486 
 273   0.0000       0.579734        15.7754 
 274   0.0000       0.582268        15.8443 
 275   0.0000       0.585449        15.9309 
 276   0.0000       0.585985        15.9455 
 277   0.0000       0.587935        15.9985 
 278   0.0000       0.592127        16.1126 
 279   0.0000       0.594513        16.1775 
 280   0.0000       0.596324        16.2268 
 281   0.0000       0.599775        16.3207 
 282   0.0000       0.601009        16.3543 
 283   0.0000       0.602658        16.3992 
 284   0.0000       0.604581        16.4515 
 285   0.0000       0.606222        16.4961 
 286   0.0000       0.607724        16.5370 
 287   0.0000       0.608392        16.5552 
 288   0.0000       0.609888        16.5959 
 289   0.0000       0.613919        16.7056 
 290   0.0000       0.615374        16.7452 
 291   0.0000       0.617802        16.8112 
 292   0.0000       0.619937        16.8693 
 293   0.0000       0.622487        16.9387 
 294   0.0000       0.624757        17.0005 
 295   0.0000       0.627610        17.0781 
 296   0.0000       0.629836        17.1387 
 297   0.0000       0.631429        17.1821 
 298   0.0000       0.633390        17.2354 
 299   0.0000       0.634928        17.2773 
 300   0.0000       0.637119        17.3369 
 301   0.0000       0.638450        17.3731 
 302   0.0000       0.641618        17.4593 
 303   0.0000       0.645044        17.5525 
 304   0.0000       0.648080        17.6351 
 305   0.0000       0.650213        17.6932 
 306   0.0000       0.652716        17.7613 
 307   0.0000       0.654341        17.8055 
 308   0.0000       0.658089        17.9075 
 309   0.0000       0.659804        17.9542 
 310   0.0000       0.661711        18.0061 
 311   0.0000       0.664697        18.0873 
 312   0.0000       0.668431        18.1889 
 313   0.0000       0.670332        18.2407 
 314   0.0000       0.670780        18.2529 
 315   0.0000       0.674494        18.3539 
 316   0.0000       0.679067        18.4784 
 317   0.0000       0.680149        18.5078 
 318   0.0000       0.684631        18.6298 
 319   0.0000       0.689509        18.7625 
 320   0.0000       0.690644        18.7934 
 321   0.0000       0.692780        18.8515 
 322   0.0000       0.693856        18.8808 
 323   0.0000       0.697277        18.9739 
 324   0.0000       0.699219        19.0267 
 325   0.0000       0.705005        19.1842 
 326   0.0000       0.707414        19.2497 
 327   0.0000       0.711813        19.3694 
 328   0.0000       0.712497        19.3880 
 329   0.0000       0.717860        19.5340 
 330   0.0000       0.719481        19.5781 
 331   0.0000       0.721652        19.6372 
 332   0.0000       0.722497        19.6601 
 333   0.0000       0.726077        19.7576 
 334   0.0000       0.732361        19.9286 
 335   0.0000       0.732892        19.9430 
 336   0.0000       0.734122        19.9765 
 337   0.0000       0.737421        20.0662 
 338   0.0000       0.742115        20.1940 
 339   0.0000       0.743598        20.2343 
 340   0.0000       0.747042        20.3280 
 341   0.0000       0.747643        20.3444 
 342   0.0000       0.750358        20.4183 
 343   0.0000       0.753591        20.5063 
 344   0.0000       0.757326        20.6079 
 345   0.0000       0.761065        20.7096 
 346   0.0000       0.766739        20.8640 
 347   0.0000       0.770998        20.9799 
 348   0.0000       0.774889        21.0858 
 349   0.0000       0.777713        21.1626 
 350   0.0000       0.784826        21.3562 
 351   0.0000       0.789660        21.4877 
 352   0.0000       0.790488        21.5103 
 353   0.0000       0.793190        21.5838 
 354   0.0000       0.802313        21.8321 
 355   0.0000       0.808789        22.0083 
 356   0.0000       0.812085        22.0980 
 357   0.0000       0.815979        22.2039 
 358   0.0000       0.823003        22.3950 
 359   0.0000       0.828078        22.5331 
 360   0.0000       0.829560        22.5735 
 361   0.0000       0.831486        22.6259 
 362   0.0000       0.835787        22.7429 
 363   0.0000       0.837749        22.7963 
 364   0.0000       0.841448        22.8970 
 365   0.0000       0.843619        22.9560 
 366   0.0000       0.851195        23.1622 
 367   0.0000       0.851958        23.1829 
 368   0.0000       0.855616        23.2825 
 369   0.0000       0.858288        23.3552 
 370   0.0000       0.860122        23.4051 
 371   0.0000       0.868643        23.6370 
 372   0.0000       0.872986        23.7552 
 373   0.0000       0.875692        23.8288 
 374   0.0000       0.881063        23.9750 
 375   0.0000       0.885420        24.0935 
 376   0.0000       0.888617        24.1805 
 377   0.0000       0.895376        24.3644 
 378   0.0000       0.900361        24.5001 
 379   0.0000       0.903323        24.5807 
 380   0.0000       0.909631        24.7523 
 381   0.0000       0.917930        24.9781 
 382   0.0000       0.922092        25.0914 
 383   0.0000       0.930658        25.3245 
 384   0.0000       0.938596        25.5405 
 385   0.0000       0.943827        25.6828 
 386   0.0000       0.950044        25.8520 
 387   0.0000       0.951333        25.8871 
 388   0.0000       0.962283        26.1851 
 389   0.0000       0.962570        26.1929 
 390   0.0000       0.971910        26.4470 
 391   0.0000       0.975937        26.5566 
 392   0.0000       0.984011        26.7763 
 393   0.0000       1.011263        27.5179 
 394   0.0000       1.026848        27.9419 
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 847   0.0000       3.118145        84.8490 
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 1006   0.0000       3.762434       102.3810 
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 1027   0.0000       3.849936       104.7621 
 1028   0.0000       3.854764       104.8935 
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 1048   0.0000       3.955648       107.6386 
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 1054   0.0000       4.016378       109.2912 
 1055   0.0000       4.017516       109.3222 
 1056   0.0000       4.021146       109.4209 
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 1063   0.0000       4.065501       110.6279 
 1064   0.0000       4.069095       110.7257 
 1065   0.0000       4.071234       110.7839 
 1066   0.0000       4.073773       110.8530 
 1067   0.0000       4.078733       110.9880 
 1068   0.0000       4.095222       111.4367 
 1069   0.0000       4.116888       112.0262 
 1070   0.0000       4.120331       112.1199 
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 1075   0.0000       4.153702       113.0280 
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 1077   0.0000       4.167302       113.3980 
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 1080   0.0000       4.180030       113.7444 
 1081   0.0000       4.182229       113.8042 
 1082   0.0000       4.188334       113.9704 
 1083   0.0000       4.193090       114.0998 
 1084   0.0000       4.195669       114.1700 
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 1086   0.0000       4.201578       114.3307 
 1087   0.0000       4.207449       114.4905 
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 1089   0.0000       4.218460       114.7901 
 1090   0.0000       4.224772       114.9619 
 1091   0.0000       4.227849       115.0456 
 1092   0.0000       4.231904       115.1560 
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 1096   0.0000       4.253886       115.7541 
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 1098   0.0000       4.258423       115.8776 
 1099   0.0000       4.261445       115.9598 
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 1106   0.0000       4.295477       116.8859 
 1107   0.0000       4.301772       117.0572 
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 1118   0.0000       4.347352       118.2975 
 1119   0.0000       4.352638       118.4413 
 1120   0.0000       4.357728       118.5798 
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 1123   0.0000       4.363898       118.7477 
 1124   0.0000       4.366676       118.8233 
 1125   0.0000       4.370639       118.9311 
 1126   0.0000       4.374922       119.0477 
 1127   0.0000       4.386388       119.3597 
 1128   0.0000       4.389468       119.4435 
 1129   0.0000       4.405138       119.8699 
 1130   0.0000       4.406881       119.9173 
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 1133   0.0000       4.420866       120.2979 
 1134   0.0000       4.432602       120.6172 
 1135   0.0000       4.436268       120.7170 
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 1137   0.0000       4.441680       120.8642 
 1138   0.0000       4.446563       120.9971 
 1139   0.0000       4.452710       121.1644 
 1140   0.0000       4.461919       121.4150 
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 1144   0.0000       4.500134       122.4549 
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 1147   0.0000       4.515829       122.8820 
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 1150   0.0000       4.536143       123.4347 
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 1153   0.0000       4.546981       123.7296 
 1154   0.0000       4.552342       123.8755 
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 1157   0.0000       4.589500       124.8867 
 1158   0.0000       4.592528       124.9690 
 1159   0.0000       4.602653       125.2445 
 1160   0.0000       4.605447       125.3206 
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 1177   0.0000       4.705390       128.0402 
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 1180   0.0000       4.721527       128.4793 
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 1183   0.0000       4.741922       129.0343 
 1184   0.0000       4.751730       129.3011 
 1185   0.0000       4.757748       129.4649 
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 1187   0.0000       4.776171       129.9662 
 1188   0.0000       4.789683       130.3339 
 1189   0.0000       4.802779       130.6903 
 1190   0.0000       4.803445       130.7084 
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 1195   0.0000       4.846826       131.8888 
 1196   0.0000       4.853128       132.0603 
 1197   0.0000       4.855665       132.1294 
 1198   0.0000       4.870032       132.5203 
 1199   0.0000       4.875649       132.6732 
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 1203   0.0000       4.929120       134.1282 
 1204   0.0000       4.934482       134.2741 
 1205   0.0000       4.966182       135.1367 
 1206   0.0000       4.983300       135.6025 
 1207   0.0000       4.986793       135.6975 
 1208   0.0000       5.025324       136.7460 
 1209   0.0000       5.031468       136.9132 
 1210   0.0000       5.033075       136.9569 
 1211   0.0000       5.046360       137.3184 
 1212   0.0000       5.051885       137.4688 
 1213   0.0000       5.060604       137.7060 
 1214   0.0000       5.085854       138.3931 
 1215   0.0000       5.095949       138.6678 
 1216   0.0000       5.099022       138.7514 
 1217   0.0000       5.124957       139.4572 
 1218   0.0000       5.138586       139.8280 
 1219   0.0000       5.140871       139.8902 
 1220   0.0000       5.195245       141.3698 
 1221   0.0000       5.202812       141.5757 
 1222   0.0000       5.203669       141.5990 
 1223   0.0000       5.208943       141.7425 
 1224   0.0000       5.210858       141.7946 
 1225   0.0000       5.221000       142.0706 
 1226   0.0000       5.222911       142.1226 
 1227   0.0000       5.227666       142.2520 
 1228   0.0000       5.237884       142.5301 
 1229   0.0000       5.240501       142.6013 
 1230   0.0000       5.246184       142.7559 
 1231   0.0000       5.257284       143.0580 
 1232   0.0000       5.259984       143.1314 
 1233   0.0000       5.264895       143.2651 
 1234   0.0000       5.268443       143.3616 
 1235   0.0000       5.272618       143.4752 
 1236   0.0000       5.281941       143.7289 
 1237   0.0000       5.297647       144.1563 
 1238   0.0000       5.301912       144.2724 
 1239   0.0000       5.306333       144.3927 
 1240   0.0000       5.324841       144.8963 
 1241   0.0000       5.331930       145.0892 
 1242   0.0000       5.332469       145.1039 
 1243   0.0000       5.338704       145.2735 
 1244   0.0000       5.347199       145.5047 
 1245   0.0000       5.361068       145.8821 
 1246   0.0000       5.378823       146.3652 
 1247   0.0000       5.386895       146.5849 
 1248   0.0000       5.391646       146.7141 
 1249   0.0000       5.396461       146.8452 
 1250   0.0000       5.409954       147.2123 
 1251   0.0000       5.413878       147.3191 
 1252   0.0000       5.425708       147.6410 
 1253   0.0000       5.428870       147.7271 
 1254   0.0000       5.438105       147.9784 
 1255   0.0000       5.444432       148.1505 
 1256   0.0000       5.454621       148.4278 
 1257   0.0000       5.468534       148.8064 
 1258   0.0000       5.480927       149.1436 
 1259   0.0000       5.505312       149.8071 
 1260   0.0000      23.265824       633.0953 
 1261   0.0000      23.277071       633.4013 
 1262   0.0000      23.322955       634.6499 
 1263   0.0000      23.365453       635.8063 
 1264   0.0000      23.378113       636.1508 
 1265   0.0000      23.412179       637.0778 
 1266   0.0000      23.493602       639.2934 
 1267   0.0000      23.546768       640.7401 
 1268   0.0000      23.559483       641.0861 
 1269   0.0000      23.566726       641.2832 
 1270   0.0000      23.596197       642.0852 
 1271   0.0000      23.598839       642.1570 
 1272   0.0000      23.614437       642.5815 
 1273   0.0000      23.619054       642.7071 
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 1275   0.0000      23.633682       643.1052 
 1276   0.0000      23.654672       643.6764 
 1277   0.0000      23.669270       644.0736 
 1278   0.0000      23.674343       644.2116 
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 1280   0.0000      23.686458       644.5413 
 1281   0.0000      23.691241       644.6714 
 1282   0.0000      23.703309       644.9998 
 1283   0.0000      23.718316       645.4082 
 1284   0.0000      23.723982       645.5624 
 1285   0.0000      23.730786       645.7475 
 1286   0.0000      23.751192       646.3028 
 1287   0.0000      23.776800       646.9996 
 1288   0.0000      23.840885       648.7435 
 1289   0.0000      23.963222       652.0724 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.132931
   1 C :   -0.216515
   2 C :   -0.123518
   3 C :   -0.181786
   4 C :   -0.153767
   5 H :    0.087674
   6 H :    0.085017
   7 H :    0.081664
   8 H :    0.089645
   9 H :    0.080121
  10 H :    0.067083
  11 H :    0.082231
  12 H :    0.077593
  13 H :    0.083701
  14 H :    0.078693
  15 C :   -0.143756
  16 C :   -0.176321
  17 C :   -0.157023
  18 C :   -0.166108
  19 C :   -0.189223
  20 H :    0.096854
  21 H :    0.083183
  22 H :    0.096654
  23 H :    0.076686
  24 H :    0.072357
  25 H :    0.073098
  26 H :    0.079603
  27 H :    0.086499
  28 H :    0.085243
  29 H :    0.083288
  30 C :   -0.220153
  31 C :   -0.110732
  32 C :   -0.188495
  33 C :   -0.159719
  34 C :   -0.094195
  35 H :    0.073473
  36 H :    0.092763
  37 H :    0.077021
  38 H :    0.076171
  39 H :    0.086093
  40 H :    0.082670
  41 H :    0.086641
  42 H :    0.073537
  43 H :    0.081850
  44 H :    0.041983
  45 C :   -0.127439
  46 C :   -0.157633
  47 C :   -0.100736
  48 C :   -0.221113
  49 C :   -0.166522
  50 H :    0.085846
  51 H :    0.072890
  52 H :    0.078589
  53 H :    0.069121
  54 H :    0.067872
  55 H :    0.060681
  56 H :    0.084641
  57 H :    0.094146
  58 H :    0.091699
  59 H :    0.072221
  60 C :   -0.192866
  61 C :   -0.144608
  62 C :   -0.182184
  63 C :   -0.153591
  64 C :   -0.111002
  65 H :    0.086104
  66 H :    0.076617
  67 H :    0.089770
  68 H :    0.069483
  69 H :    0.083210
  70 H :    0.077481
  71 H :    0.074968
  72 H :    0.093532
  73 H :    0.050201
  74 H :    0.077184
  75 C :   -0.172924
  76 C :   -0.155613
  77 C :   -0.174768
  78 C :   -0.128302
  79 C :   -0.184007
  80 H :    0.072942
  81 H :    0.102661
  82 H :    0.057935
  83 H :    0.090320
  84 H :    0.072479
  85 H :    0.085742
  86 H :    0.083174
  87 H :    0.081454
  88 H :    0.087478
  89 H :    0.078019
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.228055
   1 C :   -0.242716
   2 C :   -0.255664
   3 C :   -0.252416
   4 C :   -0.237822
   5 H :    0.116494
   6 H :    0.121401
   7 H :    0.124128
   8 H :    0.122438
   9 H :    0.120158
  10 H :    0.120171
  11 H :    0.121868
  12 H :    0.124632
  13 H :    0.121782
  14 H :    0.122093
  15 C :   -0.220292
  16 C :   -0.235588
  17 C :   -0.237110
  18 C :   -0.254963
  19 C :   -0.259016
  20 H :    0.112974
  21 H :    0.125336
  22 H :    0.116230
  23 H :    0.124519
  24 H :    0.115816
  25 H :    0.112110
  26 H :    0.121668
  27 H :    0.126529
  28 H :    0.121931
  29 H :    0.129492
  30 C :   -0.244853
  31 C :   -0.234186
  32 C :   -0.253152
  33 C :   -0.246213
  34 C :   -0.235160
  35 H :    0.117763
  36 H :    0.121780
  37 H :    0.132566
  38 H :    0.103979
  39 H :    0.129194
  40 H :    0.128162
  41 H :    0.119773
  42 H :    0.112598
  43 H :    0.120389
  44 H :    0.131181
  45 C :   -0.231046
  46 C :   -0.240852
  47 C :   -0.274160
  48 C :   -0.236184
  49 C :   -0.226575
  50 H :    0.115408
  51 H :    0.129099
  52 H :    0.121719
  53 H :    0.123608
  54 H :    0.124554
  55 H :    0.128448
  56 H :    0.119377
  57 H :    0.117430
  58 H :    0.110846
  59 H :    0.112189
  60 C :   -0.243160
  61 C :   -0.249428
  62 C :   -0.242801
  63 C :   -0.245906
  64 C :   -0.240604
  65 H :    0.115299
  66 H :    0.126516
  67 H :    0.113906
  68 H :    0.129713
  69 H :    0.114125
  70 H :    0.123924
  71 H :    0.131064
  72 H :    0.117967
  73 H :    0.124368
  74 H :    0.126031
  75 C :   -0.221020
  76 C :   -0.246427
  77 C :   -0.241696
  78 C :   -0.246140
  79 C :   -0.239940
  80 H :    0.123314
  81 H :    0.111877
  82 H :    0.125520
  83 H :    0.111283
  84 H :    0.122194
  85 H :    0.131562
  86 H :    0.121305
  87 H :    0.122409
  88 H :    0.114674
  89 H :    0.114264

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.772120  s :     2.772120
      pz      :     1.001366  p :     3.030495
      px      :     1.005152
      py      :     1.023976
      dz2     :     0.059520  d :     0.386392
      dxz     :     0.092058
      dyz     :     0.097278
      dx2y2   :     0.058910
      dxy     :     0.078626
      f0      :     0.007254  f :     0.039048
      f+1     :     0.006470
      f-1     :     0.003970
      f+2     :     0.006194
      f-2     :     0.005154
      f+3     :     0.006592
      f-3     :     0.003414
  1 C s       :     2.782168  s :     2.782168
      pz      :     1.010532  p :     3.033658
      px      :     1.002095
      py      :     1.021031
      dz2     :     0.091546  d :     0.387761
      dxz     :     0.094537
      dyz     :     0.060752
      dx2y2   :     0.090086
      dxy     :     0.050840
      f0      :     0.006664  f :     0.039130
      f+1     :     0.007331
      f-1     :     0.008061
      f+2     :     0.003598
      f-2     :     0.005246
      f+3     :     0.003229
      f-3     :     0.005001
  2 C s       :     2.769018  s :     2.769018
      pz      :     1.000156  p :     3.029679
      px      :     1.011251
      py      :     1.018272
      dz2     :     0.089603  d :     0.414361
      dxz     :     0.087271
      dyz     :     0.100741
      dx2y2   :     0.072703
      dxy     :     0.064043
      f0      :     0.006776  f :     0.042605
      f+1     :     0.009504
      f-1     :     0.005064
      f+2     :     0.007552
      f-2     :     0.004439
      f+3     :     0.003741
      f-3     :     0.005529
  3 C s       :     2.774454  s :     2.774454
      pz      :     0.995813  p :     3.017499
      px      :     1.012506
      py      :     1.009180
      dz2     :     0.071915  d :     0.417079
      dxz     :     0.105662
      dyz     :     0.083239
      dx2y2   :     0.080222
      dxy     :     0.076042
      f0      :     0.007534  f :     0.043384
      f+1     :     0.007734
      f-1     :     0.004263
      f+2     :     0.004321
      f-2     :     0.007587
      f+3     :     0.008415
      f-3     :     0.003529
  4 C s       :     2.775606  s :     2.775606
      pz      :     1.006711  p :     3.024667
      px      :     1.006463
      py      :     1.011492
      dz2     :     0.106732  d :     0.396480
      dxz     :     0.090655
      dyz     :     0.066898
      dx2y2   :     0.066929
      dxy     :     0.065266
      f0      :     0.007343  f :     0.041069
      f+1     :     0.006817
      f-1     :     0.006992
      f+2     :     0.006157
      f-2     :     0.007436
      f+3     :     0.001777
      f-3     :     0.004548
  5 H s       :     0.820122  s :     0.820122
      pz      :     0.018897  p :     0.063384
      px      :     0.021647
      py      :     0.022840
  6 H s       :     0.818093  s :     0.818093
      pz      :     0.022041  p :     0.060506
      px      :     0.013944
      py      :     0.024521
  7 H s       :     0.820286  s :     0.820286
      pz      :     0.014552  p :     0.055587
      px      :     0.026284
      py      :     0.014751
  8 H s       :     0.820685  s :     0.820685
      pz      :     0.011860  p :     0.056878
      px      :     0.011712
      py      :     0.033306
  9 H s       :     0.821204  s :     0.821204
      pz      :     0.013656  p :     0.058638
      px      :     0.026707
      py      :     0.018274
 10 H s       :     0.821055  s :     0.821055
      pz      :     0.018489  p :     0.058774
      px      :     0.012971
      py      :     0.027315
 11 H s       :     0.822663  s :     0.822663
      pz      :     0.014271  p :     0.055469
      px      :     0.013285
      py      :     0.027913
 12 H s       :     0.822070  s :     0.822070
      pz      :     0.021511  p :     0.053298
      px      :     0.015672
      py      :     0.016115
 13 H s       :     0.821454  s :     0.821454
      pz      :     0.011811  p :     0.056764
      px      :     0.012795
      py      :     0.032159
 14 H s       :     0.819193  s :     0.819193
      pz      :     0.013536  p :     0.058714
      px      :     0.027122
      py      :     0.018056
 15 C s       :     2.805672  s :     2.805672
      pz      :     1.026896  p :     3.029705
      px      :     1.011017
      py      :     0.991792
      dz2     :     0.088868  d :     0.350165
      dxz     :     0.043061
      dyz     :     0.060071
      dx2y2   :     0.083349
      dxy     :     0.074817
      f0      :     0.004367  f :     0.034750
      f+1     :     0.001876
      f-1     :     0.003631
      f+2     :     0.006426
      f-2     :     0.006613
      f+3     :     0.006052
      f-3     :     0.005785
 16 C s       :     2.800257  s :     2.800257
      pz      :     1.027357  p :     3.028805
      px      :     1.008346
      py      :     0.993102
      dz2     :     0.036814  d :     0.371033
      dxz     :     0.068588
      dyz     :     0.086298
      dx2y2   :     0.097078
      dxy     :     0.082256
      f0      :     0.002501  f :     0.035492
      f+1     :     0.004851
      f-1     :     0.004906
      f+2     :     0.004802
      f-2     :     0.003093
      f+3     :     0.006112
      f-3     :     0.009228
 17 C s       :     2.780524  s :     2.780524
      pz      :     1.031891  p :     3.039227
      px      :     1.007915
      py      :     0.999420
      dz2     :     0.042972  d :     0.379292
      dxz     :     0.080461
      dyz     :     0.079567
      dx2y2   :     0.092577
      dxy     :     0.083714
      f0      :     0.003351  f :     0.038067
      f+1     :     0.004292
      f-1     :     0.004815
      f+2     :     0.004744
      f-2     :     0.004867
      f+3     :     0.007928
      f-3     :     0.008070
 18 C s       :     2.778680  s :     2.778680
      pz      :     1.015699  p :     3.031231
      px      :     1.013716
      py      :     1.001816
      dz2     :     0.070222  d :     0.403594
      dxz     :     0.075625
      dyz     :     0.056322
      dx2y2   :     0.103056
      dxy     :     0.098369
      f0      :     0.006478  f :     0.041458
      f+1     :     0.002687
      f-1     :     0.002775
      f+2     :     0.006278
      f-2     :     0.005823
      f+3     :     0.010094
      f-3     :     0.007323
 19 C s       :     2.787615  s :     2.787615
      pz      :     1.004839  p :     3.021711
      px      :     1.020823
      py      :     0.996049
      dz2     :     0.052509  d :     0.409297
      dxz     :     0.082896
      dyz     :     0.088759
      dx2y2   :     0.097895
      dxy     :     0.087238
      f0      :     0.003202  f :     0.040392
      f+1     :     0.007011
      f-1     :     0.004581
      f+2     :     0.005114
      f-2     :     0.004809
      f+3     :     0.009095
      f-3     :     0.006579
 20 H s       :     0.825052  s :     0.825052
      pz      :     0.036294  p :     0.061975
      px      :     0.012719
      py      :     0.012962
 21 H s       :     0.817183  s :     0.817183
      pz      :     0.017025  p :     0.057481
      px      :     0.027310
      py      :     0.013146
 22 H s       :     0.824254  s :     0.824254
      pz      :     0.025339  p :     0.059517
      px      :     0.017715
      py      :     0.016462
 23 H s       :     0.821291  s :     0.821291
      pz      :     0.022956  p :     0.054190
      px      :     0.011544
      py      :     0.019690
 24 H s       :     0.822925  s :     0.822925
      pz      :     0.029169  p :     0.061260
      px      :     0.014477
      py      :     0.017614
 25 H s       :     0.823051  s :     0.823051
      pz      :     0.026477  p :     0.064839
      px      :     0.021411
      py      :     0.016952
 26 H s       :     0.817635  s :     0.817635
      pz      :     0.033238  p :     0.060697
      px      :     0.013657
      py      :     0.013802
 27 H s       :     0.822506  s :     0.822506
      pz      :     0.016618  p :     0.050966
      px      :     0.021803
      py      :     0.012544
 28 H s       :     0.820805  s :     0.820805
      pz      :     0.027605  p :     0.057264
      px      :     0.014739
      py      :     0.014920
 29 H s       :     0.819250  s :     0.819250
      pz      :     0.019878  p :     0.051258
      px      :     0.009754
      py      :     0.021626
 30 C s       :     2.774517  s :     2.774517
      pz      :     1.008477  p :     3.026348
      px      :     0.999209
      py      :     1.018663
      dz2     :     0.083994  d :     0.403562
      dxz     :     0.080778
      dyz     :     0.104296
      dx2y2   :     0.057384
      dxy     :     0.077109
      f0      :     0.008467  f :     0.040426
      f+1     :     0.007146
      f-1     :     0.004818
      f+2     :     0.006175
      f-2     :     0.004473
      f+3     :     0.004666
      f-3     :     0.004681
 31 C s       :     2.772799  s :     2.772799
      pz      :     1.005662  p :     3.029180
      px      :     0.999039
      py      :     1.024479
      dz2     :     0.083738  d :     0.391779
      dxz     :     0.105958
      dyz     :     0.053268
      dx2y2   :     0.088546
      dxy     :     0.060270
      f0      :     0.006366  f :     0.040428
      f+1     :     0.005761
      f-1     :     0.007021
      f+2     :     0.003449
      f-2     :     0.008007
      f+3     :     0.004761
      f-3     :     0.005063
 32 C s       :     2.777007  s :     2.777007
      pz      :     1.013242  p :     3.019785
      px      :     1.004998
      py      :     1.001545
      dz2     :     0.093314  d :     0.412508
      dxz     :     0.078323
      dyz     :     0.092836
      dx2y2   :     0.069016
      dxy     :     0.079019
      f0      :     0.007511  f :     0.043851
      f+1     :     0.008837
      f-1     :     0.004758
      f+2     :     0.008158
      f-2     :     0.005374
      f+3     :     0.003327
      f-3     :     0.005885
 33 C s       :     2.767515  s :     2.767515
      pz      :     1.007191  p :     3.028973
      px      :     1.001648
      py      :     1.020133
      dz2     :     0.090135  d :     0.408336
      dxz     :     0.081819
      dyz     :     0.065572
      dx2y2   :     0.082290
      dxy     :     0.088520
      f0      :     0.004091  f :     0.041389
      f+1     :     0.007366
      f-1     :     0.006386
      f+2     :     0.006445
      f-2     :     0.005125
      f+3     :     0.008085
      f-3     :     0.003891
 34 C s       :     2.776614  s :     2.776614
      pz      :     1.011814  p :     3.028112
      px      :     0.995999
      py      :     1.020298
      dz2     :     0.093506  d :     0.390262
      dxz     :     0.105059
      dyz     :     0.058822
      dx2y2   :     0.071211
      dxy     :     0.061664
      f0      :     0.007230  f :     0.040172
      f+1     :     0.007940
      f-1     :     0.006601
      f+2     :     0.003886
      f-2     :     0.006849
      f+3     :     0.002913
      f-3     :     0.004754
 35 H s       :     0.822865  s :     0.822865
      pz      :     0.014561  p :     0.059372
      px      :     0.024943
      py      :     0.019868
 36 H s       :     0.822213  s :     0.822213
      pz      :     0.022473  p :     0.056007
      px      :     0.011753
      py      :     0.021782
 37 H s       :     0.817061  s :     0.817061
      pz      :     0.020111  p :     0.050373
      px      :     0.017158
      py      :     0.013103
 38 H s       :     0.824380  s :     0.824380
      pz      :     0.016602  p :     0.071641
      px      :     0.015868
      py      :     0.039172
 39 H s       :     0.816996  s :     0.816996
      pz      :     0.010745  p :     0.053810
      px      :     0.025058
      py      :     0.018006
 40 H s       :     0.821065  s :     0.821065
      pz      :     0.015232  p :     0.050774
      px      :     0.010329
      py      :     0.025212
 41 H s       :     0.823778  s :     0.823778
      pz      :     0.013961  p :     0.056450
      px      :     0.015582
      py      :     0.026907
 42 H s       :     0.822434  s :     0.822434
      pz      :     0.030279  p :     0.064968
      px      :     0.015582
      py      :     0.019107
 43 H s       :     0.819573  s :     0.819573
      pz      :     0.013299  p :     0.060038
      px      :     0.013582
      py      :     0.033157
 44 H s       :     0.813236  s :     0.813236
      pz      :     0.014750  p :     0.055584
      px      :     0.024793
      py      :     0.016041
 45 C s       :     2.771130  s :     2.771130
      pz      :     1.015077  p :     3.021358
      px      :     0.999724
      py      :     1.006558
      dz2     :     0.106973  d :     0.396142
      dxz     :     0.066739
      dyz     :     0.042519
      dx2y2   :     0.081644
      dxy     :     0.098267
      f0      :     0.004020  f :     0.042417
      f+1     :     0.005510
      f-1     :     0.003732
      f+2     :     0.008255
      f-2     :     0.008071
      f+3     :     0.007137
      f-3     :     0.005692
 46 C s       :     2.764465  s :     2.764465
      pz      :     1.006840  p :     3.007765
      px      :     0.991302
      py      :     1.009623
      dz2     :     0.055258  d :     0.423416
      dxz     :     0.101500
      dyz     :     0.091211
      dx2y2   :     0.103552
      dxy     :     0.071895
      f0      :     0.004429  f :     0.045205
      f+1     :     0.007534
      f-1     :     0.006502
      f+2     :     0.006337
      f-2     :     0.004755
      f+3     :     0.007596
      f-3     :     0.008051
 47 C s       :     2.734317  s :     2.734317
      pz      :     1.004307  p :     3.035798
      px      :     1.005132
      py      :     1.026358
      dz2     :     0.076610  d :     0.453135
      dxz     :     0.091311
      dyz     :     0.077795
      dx2y2   :     0.097313
      dxy     :     0.110106
      f0      :     0.004946  f :     0.050911
      f+1     :     0.003856
      f-1     :     0.007235
      f+2     :     0.005772
      f-2     :     0.011354
      f+3     :     0.009577
      f-3     :     0.008170
 48 C s       :     2.760271  s :     2.760271
      pz      :     1.008213  p :     3.033671
      px      :     1.010549
      py      :     1.014909
      dz2     :     0.066968  d :     0.399356
      dxz     :     0.078747
      dyz     :     0.066593
      dx2y2   :     0.099648
      dxy     :     0.087400
      f0      :     0.005542  f :     0.042886
      f+1     :     0.005753
      f-1     :     0.002614
      f+2     :     0.005414
      f-2     :     0.006933
      f+3     :     0.010414
      f-3     :     0.006216
 49 C s       :     2.759662  s :     2.759662
      pz      :     1.029640  p :     3.035753
      px      :     0.989915
      py      :     1.016198
      dz2     :     0.042208  d :     0.391297
      dxz     :     0.093843
      dyz     :     0.080921
      dx2y2   :     0.077667
      dxy     :     0.096659
      f0      :     0.004333  f :     0.039862
      f+1     :     0.004024
      f-1     :     0.006696
      f+2     :     0.004678
      f-2     :     0.005394
      f+3     :     0.006073
      f-3     :     0.008664
 50 H s       :     0.822093  s :     0.822093
      pz      :     0.034781  p :     0.062499
      px      :     0.014346
      py      :     0.013372
 51 H s       :     0.817041  s :     0.817041
      pz      :     0.012059  p :     0.053860
      px      :     0.016601
      py      :     0.025201
 52 H s       :     0.822147  s :     0.822147
      pz      :     0.018272  p :     0.056133
      px      :     0.012079
      py      :     0.025782
 53 H s       :     0.819797  s :     0.819797
      pz      :     0.022589  p :     0.056595
      px      :     0.022331
      py      :     0.011674
 54 H s       :     0.814797  s :     0.814797
      pz      :     0.030766  p :     0.060649
      px      :     0.016150
      py      :     0.013733
 55 H s       :     0.808074  s :     0.808074
      pz      :     0.020513  p :     0.063478
      px      :     0.023931
      py      :     0.019034
 56 H s       :     0.818819  s :     0.818819
      pz      :     0.032954  p :     0.061804
      px      :     0.015474
      py      :     0.013377
 57 H s       :     0.819732  s :     0.819732
      pz      :     0.019339  p :     0.062838
      px      :     0.014454
      py      :     0.029045
 58 H s       :     0.821013  s :     0.821013
      pz      :     0.021719  p :     0.068142
      px      :     0.029095
      py      :     0.017328
 59 H s       :     0.820599  s :     0.820599
      pz      :     0.025263  p :     0.067213
      px      :     0.019687
      py      :     0.022263
 60 C s       :     2.776683  s :     2.776683
      pz      :     1.026115  p :     3.025062
      px      :     0.987110
      py      :     1.011836
      dz2     :     0.088109  d :     0.400466
      dxz     :     0.084477
      dyz     :     0.079334
      dx2y2   :     0.053908
      dxy     :     0.094638
      f0      :     0.006813  f :     0.040950
      f+1     :     0.008550
      f-1     :     0.005003
      f+2     :     0.007087
      f-2     :     0.004146
      f+3     :     0.005907
      f-3     :     0.003443
 61 C s       :     2.767356  s :     2.767356
      pz      :     1.015226  p :     3.027075
      px      :     1.003569
      py      :     1.008280
      dz2     :     0.090173  d :     0.411207
      dxz     :     0.098583
      dyz     :     0.075792
      dx2y2   :     0.056796
      dxy     :     0.089862
      f0      :     0.007658  f :     0.043790
      f+1     :     0.009221
      f-1     :     0.004998
      f+2     :     0.005052
      f-2     :     0.005722
      f+3     :     0.006889
      f-3     :     0.004250
 62 C s       :     2.772090  s :     2.772090
      pz      :     1.005754  p :     3.020928
      px      :     1.006651
      py      :     1.008523
      dz2     :     0.084292  d :     0.407822
      dxz     :     0.096140
      dyz     :     0.065303
      dx2y2   :     0.099101
      dxy     :     0.062986
      f0      :     0.004723  f :     0.041961
      f+1     :     0.008184
      f-1     :     0.005188
      f+2     :     0.005144
      f-2     :     0.006947
      f+3     :     0.003617
      f-3     :     0.008159
 63 C s       :     2.770486  s :     2.770486
      pz      :     1.011758  p :     3.022408
      px      :     0.994408
      py      :     1.016241
      dz2     :     0.078424  d :     0.410694
      dxz     :     0.097345
      dyz     :     0.090658
      dx2y2   :     0.062757
      dxy     :     0.081510
      f0      :     0.009314  f :     0.042318
      f+1     :     0.005654
      f-1     :     0.003740
      f+2     :     0.007510
      f-2     :     0.006425
      f+3     :     0.004652
      f-3     :     0.005022
 64 C s       :     2.784554  s :     2.784554
      pz      :     1.006979  p :     3.026500
      px      :     0.998709
      py      :     1.020813
      dz2     :     0.099585  d :     0.389903
      dxz     :     0.075637
      dyz     :     0.037943
      dx2y2   :     0.111934
      dxy     :     0.064804
      f0      :     0.004013  f :     0.039648
      f+1     :     0.005211
      f-1     :     0.005781
      f+2     :     0.007274
      f-2     :     0.005274
      f+3     :     0.004612
      f-3     :     0.007483
 65 H s       :     0.817883  s :     0.817883
      pz      :     0.023638  p :     0.066818
      px      :     0.016721
      py      :     0.026459
 66 H s       :     0.823470  s :     0.823470
      pz      :     0.010164  p :     0.050014
      px      :     0.017860
      py      :     0.021990
 67 H s       :     0.823999  s :     0.823999
      pz      :     0.022746  p :     0.062095
      px      :     0.019236
      py      :     0.020113
 68 H s       :     0.813813  s :     0.813813
      pz      :     0.011650  p :     0.056474
      px      :     0.015480
      py      :     0.029344
 69 H s       :     0.822999  s :     0.822999
      pz      :     0.028931  p :     0.062876
      px      :     0.014890
      py      :     0.019055
 70 H s       :     0.822561  s :     0.822561
      pz      :     0.011812  p :     0.053515
      px      :     0.010947
      py      :     0.030755
 71 H s       :     0.817666  s :     0.817666
      pz      :     0.013894  p :     0.051270
      px      :     0.021362
      py      :     0.016013
 72 H s       :     0.819219  s :     0.819219
      pz      :     0.018333  p :     0.062814
      px      :     0.016881
      py      :     0.027601
 73 H s       :     0.816166  s :     0.816166
      pz      :     0.011710  p :     0.059465
      px      :     0.012075
      py      :     0.035680
 74 H s       :     0.820266  s :     0.820266
      pz      :     0.029406  p :     0.053704
      px      :     0.012231
      py      :     0.012067
 75 C s       :     2.790757  s :     2.790757
      pz      :     1.008800  p :     3.020768
      px      :     0.998261
      py      :     1.013708
      dz2     :     0.070873  d :     0.372120
      dxz     :     0.104161
      dyz     :     0.058407
      dx2y2   :     0.086033
      dxy     :     0.052646
      f0      :     0.006748  f :     0.037375
      f+1     :     0.007001
      f-1     :     0.003636
      f+2     :     0.004825
      f-2     :     0.005383
      f+3     :     0.003762
      f-3     :     0.006020
 76 C s       :     2.776546  s :     2.776546
      pz      :     1.012759  p :     3.038823
      px      :     0.999629
      py      :     1.026435
      dz2     :     0.084535  d :     0.392796
      dxz     :     0.096658
      dyz     :     0.056870
      dx2y2   :     0.068298
      dxy     :     0.086435
      f0      :     0.005102  f :     0.038262
      f+1     :     0.007210
      f-1     :     0.005105
      f+2     :     0.005374
      f-2     :     0.004884
      f+3     :     0.006270
      f-3     :     0.004317
 77 C s       :     2.781080  s :     2.781080
      pz      :     1.007866  p :     3.018848
      px      :     1.002558
      py      :     1.008424
      dz2     :     0.072933  d :     0.401757
      dxz     :     0.092078
      dyz     :     0.090873
      dx2y2   :     0.084891
      dxy     :     0.060982
      f0      :     0.008153  f :     0.040012
      f+1     :     0.006388
      f-1     :     0.004689
      f+2     :     0.005673
      f-2     :     0.004792
      f+3     :     0.003483
      f-3     :     0.006834
 78 C s       :     2.766119  s :     2.766119
      pz      :     1.011178  p :     3.030385
      px      :     1.000109
      py      :     1.019098
      dz2     :     0.089913  d :     0.407439
      dxz     :     0.082335
      dyz     :     0.092288
      dx2y2   :     0.074025
      dxy     :     0.068877
      f0      :     0.007207  f :     0.042197
      f+1     :     0.008553
      f-1     :     0.004845
      f+2     :     0.008127
      f-2     :     0.004935
      f+3     :     0.003210
      f-3     :     0.005320
 79 C s       :     2.766755  s :     2.766755
      pz      :     1.001251  p :     3.034420
      px      :     0.996880
      py      :     1.036289
      dz2     :     0.115118  d :     0.399027
      dxz     :     0.073330
      dyz     :     0.031881
      dx2y2   :     0.107389
      dxy     :     0.071309
      f0      :     0.004291  f :     0.039737
      f+1     :     0.005907
      f-1     :     0.004377
      f+2     :     0.006830
      f-2     :     0.005972
      f+3     :     0.005779
      f-3     :     0.006581
 80 H s       :     0.822653  s :     0.822653
      pz      :     0.012917  p :     0.054034
      px      :     0.011174
      py      :     0.029943
 81 H s       :     0.825340  s :     0.825340
      pz      :     0.024178  p :     0.062783
      px      :     0.024284
      py      :     0.014321
 82 H s       :     0.814793  s :     0.814793
      pz      :     0.013010  p :     0.059686
      px      :     0.017222
      py      :     0.029454
 83 H s       :     0.824040  s :     0.824040
      pz      :     0.027352  p :     0.064677
      px      :     0.018622
      py      :     0.018703
 84 H s       :     0.819771  s :     0.819771
      pz      :     0.014048  p :     0.058035
      px      :     0.012894
      py      :     0.031093
 85 H s       :     0.818043  s :     0.818043
      pz      :     0.019630  p :     0.050395
      px      :     0.011096
      py      :     0.019670
 86 H s       :     0.820532  s :     0.820532
      pz      :     0.018196  p :     0.058163
      px      :     0.013413
      py      :     0.026554
 87 H s       :     0.818145  s :     0.818145
      pz      :     0.012911  p :     0.059445
      px      :     0.028115
      py      :     0.018418
 88 H s       :     0.825692  s :     0.825692
      pz      :     0.033161  p :     0.059634
      px      :     0.012236
      py      :     0.014238
 89 H s       :     0.813590  s :     0.813590
      pz      :     0.017757  p :     0.072146
      px      :     0.018822
      py      :     0.035567


                      *****************************
                      * 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      6.1329     6.0000    -0.1329     3.9051     3.9051     0.0000
  1 C      6.2165     6.0000    -0.2165     3.8790     3.8790     0.0000
  2 C      6.1235     6.0000    -0.1235     3.8527     3.8527    -0.0000
  3 C      6.1818     6.0000    -0.1818     3.9058     3.9058     0.0000
  4 C      6.1538     6.0000    -0.1538     3.9022     3.9022     0.0000
  5 H      0.9123     1.0000     0.0877     0.9791     0.9791     0.0000
  6 H      0.9150     1.0000     0.0850     0.9772     0.9772     0.0000
  7 H      0.9183     1.0000     0.0817     0.9776     0.9776     0.0000
  8 H      0.9104     1.0000     0.0896     0.9776     0.9776     0.0000
  9 H      0.9199     1.0000     0.0801     0.9750     0.9750    -0.0000
 10 H      0.9329     1.0000     0.0671     0.9752     0.9752     0.0000
 11 H      0.9178     1.0000     0.0822     0.9729     0.9729     0.0000
 12 H      0.9224     1.0000     0.0776     0.9725     0.9725     0.0000
 13 H      0.9163     1.0000     0.0837     0.9779     0.9779    -0.0000
 14 H      0.9213     1.0000     0.0787     0.9764     0.9764     0.0000
 15 C      6.1438     6.0000    -0.1438     3.8860     3.8860    -0.0000
 16 C      6.1763     6.0000    -0.1763     3.8846     3.8846     0.0000
 17 C      6.1570     6.0000    -0.1570     3.8485     3.8485     0.0000
 18 C      6.1661     6.0000    -0.1661     3.8774     3.8774    -0.0000
 19 C      6.1892     6.0000    -0.1892     3.8807     3.8807    -0.0000
 20 H      0.9031     1.0000     0.0969     0.9742     0.9742    -0.0000
 21 H      0.9168     1.0000     0.0832     0.9834     0.9834    -0.0000
 22 H      0.9033     1.0000     0.0967     0.9731     0.9731     0.0000
 23 H      0.9233     1.0000     0.0767     0.9791     0.9791    -0.0000
 24 H      0.9276     1.0000     0.0724     0.9813     0.9813     0.0000
 25 H      0.9269     1.0000     0.0731     0.9903     0.9903     0.0000
 26 H      0.9204     1.0000     0.0796     0.9792     0.9792    -0.0000
 27 H      0.9135     1.0000     0.0865     0.9739     0.9739    -0.0000
 28 H      0.9148     1.0000     0.0852     0.9721     0.9721    -0.0000
 29 H      0.9167     1.0000     0.0833     0.9735     0.9735    -0.0000
 30 C      6.2202     6.0000    -0.2202     3.9322     3.9322    -0.0000
 31 C      6.1107     6.0000    -0.1107     3.8726     3.8726    -0.0000
 32 C      6.1885     6.0000    -0.1885     3.9171     3.9171    -0.0000
 33 C      6.1597     6.0000    -0.1597     3.8885     3.8885    -0.0000
 34 C      6.0942     6.0000    -0.0942     3.8282     3.8282    -0.0000
 35 H      0.9265     1.0000     0.0735     0.9748     0.9748    -0.0000
 36 H      0.9072     1.0000     0.0928     0.9700     0.9700    -0.0000
 37 H      0.9230     1.0000     0.0770     0.9752     0.9752     0.0000
 38 H      0.9238     1.0000     0.0762     0.9849     0.9849    -0.0000
 39 H      0.9139     1.0000     0.0861     0.9717     0.9717    -0.0000
 40 H      0.9173     1.0000     0.0827     0.9752     0.9752    -0.0000
 41 H      0.9134     1.0000     0.0866     0.9686     0.9686    -0.0000
 42 H      0.9265     1.0000     0.0735     0.9724     0.9724     0.0000
 43 H      0.9181     1.0000     0.0819     0.9816     0.9816    -0.0000
 44 H      0.9580     1.0000     0.0420     1.0083     1.0083     0.0000
 45 C      6.1274     6.0000    -0.1274     3.9379     3.9379    -0.0000
 46 C      6.1576     6.0000    -0.1576     3.9255     3.9255     0.0000
 47 C      6.1007     6.0000    -0.1007     3.8649     3.8649    -0.0000
 48 C      6.2211     6.0000    -0.2211     3.9048     3.9048     0.0000
 49 C      6.1665     6.0000    -0.1665     3.8958     3.8958     0.0000
 50 H      0.9142     1.0000     0.0858     0.9751     0.9751    -0.0000
 51 H      0.9271     1.0000     0.0729     0.9811     0.9811    -0.0000
 52 H      0.9214     1.0000     0.0786     0.9726     0.9726     0.0000
 53 H      0.9309     1.0000     0.0691     0.9793     0.9793    -0.0000
 54 H      0.9321     1.0000     0.0679     0.9824     0.9824     0.0000
 55 H      0.9393     1.0000     0.0607     0.9792     0.9792    -0.0000
 56 H      0.9154     1.0000     0.0846     0.9753     0.9753    -0.0000
 57 H      0.9059     1.0000     0.0941     0.9652     0.9652     0.0000
 58 H      0.9083     1.0000     0.0917     0.9750     0.9750     0.0000
 59 H      0.9278     1.0000     0.0722     0.9815     0.9815     0.0000
 60 C      6.1929     6.0000    -0.1929     3.9053     3.9053    -0.0000
 61 C      6.1446     6.0000    -0.1446     3.8891     3.8891     0.0000
 62 C      6.1822     6.0000    -0.1822     3.8889     3.8889    -0.0000
 63 C      6.1536     6.0000    -0.1536     3.9202     3.9202    -0.0000
 64 C      6.1110     6.0000    -0.1110     3.8413     3.8413    -0.0000
 65 H      0.9139     1.0000     0.0861     0.9760     0.9760    -0.0000
 66 H      0.9234     1.0000     0.0766     0.9776     0.9776    -0.0000
 67 H      0.9102     1.0000     0.0898     0.9754     0.9754     0.0000
 68 H      0.9305     1.0000     0.0695     0.9766     0.9766     0.0000
 69 H      0.9168     1.0000     0.0832     0.9761     0.9761    -0.0000
 70 H      0.9225     1.0000     0.0775     0.9749     0.9749    -0.0000
 71 H      0.9250     1.0000     0.0750     0.9751     0.9751     0.0000
 72 H      0.9065     1.0000     0.0935     0.9746     0.9746    -0.0000
 73 H      0.9498     1.0000     0.0502     0.9989     0.9989    -0.0000
 74 H      0.9228     1.0000     0.0772     0.9805     0.9805    -0.0000
 75 C      6.1729     6.0000    -0.1729     3.9055     3.9055     0.0000
 76 C      6.1556     6.0000    -0.1556     3.8573     3.8573    -0.0000
 77 C      6.1748     6.0000    -0.1748     3.9271     3.9271    -0.0000
 78 C      6.1283     6.0000    -0.1283     3.9124     3.9124     0.0000
 79 C      6.1840     6.0000    -0.1840     3.8852     3.8852     0.0000
 80 H      0.9271     1.0000     0.0729     0.9756     0.9756     0.0000
 81 H      0.8973     1.0000     0.1027     0.9737     0.9737     0.0000
 82 H      0.9421     1.0000     0.0579     0.9857     0.9857     0.0000
 83 H      0.9097     1.0000     0.0903     0.9761     0.9761    -0.0000
 84 H      0.9275     1.0000     0.0725     0.9721     0.9721    -0.0000
 85 H      0.9143     1.0000     0.0857     0.9740     0.9740    -0.0000
 86 H      0.9168     1.0000     0.0832     0.9742     0.9742     0.0000
 87 H      0.9185     1.0000     0.0815     0.9788     0.9788     0.0000
 88 H      0.9125     1.0000     0.0875     0.9748     0.9748     0.0000
 89 H      0.9220     1.0000     0.0780     0.9748     0.9748    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9632 B(  0-C ,  4-C ) :   0.9775 B(  0-C ,  5-H ) :   0.9943 
B(  0-C ,  6-H ) :   0.9958 B(  1-C ,  2-C ) :   0.9550 B(  1-C ,  7-H ) :   0.9920 
B(  1-C ,  8-H ) :   0.9899 B(  2-C ,  3-C ) :   0.9677 B(  2-C ,  9-H ) :   0.9917 
B(  2-C , 10-H ) :   0.9987 B(  3-C ,  4-C ) :   0.9727 B(  3-C , 11-H ) :   0.9949 
B(  3-C , 12-H ) :   0.9980 B(  4-C , 13-H ) :   0.9895 B(  4-C , 14-H ) :   0.9940 
B( 15-C , 16-C ) :   0.9835 B( 15-C , 19-C ) :   0.9659 B( 15-C , 20-H ) :   0.9810 
B( 15-C , 21-H ) :   0.9893 B( 16-C , 17-C ) :   0.9464 B( 16-C , 22-H ) :   0.9894 
B( 16-C , 23-H ) :   0.9973 B( 17-C , 18-C ) :   0.9593 B( 17-C , 24-H ) :   0.9951 
B( 17-C , 25-H ) :   0.9954 B( 18-C , 19-C ) :   0.9688 B( 18-C , 26-H ) :   0.9988 
B( 18-C , 27-H ) :   0.9832 B( 19-C , 28-H ) :   0.9981 B( 19-C , 29-H ) :   0.9910 
B( 30-C , 31-C ) :   0.9701 B( 30-C , 34-C ) :   0.9742 B( 30-C , 35-H ) :   0.9970 
B( 30-C , 36-H ) :   0.9928 B( 31-C , 32-C ) :   0.9786 B( 31-C , 37-H ) :   0.9888 
B( 31-C , 38-H ) :   0.9957 B( 32-C , 33-C ) :   0.9743 B( 32-C , 39-H ) :   0.9913 
B( 32-C , 40-H ) :   0.9915 B( 33-C , 34-C ) :   0.9433 B( 33-C , 41-H ) :   0.9922 
B( 33-C , 42-H ) :   0.9992 B( 34-C , 43-H ) :   0.9918 B( 34-C , 44-H ) :   0.9918 
B( 45-C , 46-C ) :   1.0000 B( 45-C , 49-C ) :   0.9870 B( 45-C , 50-H ) :   0.9910 
B( 45-C , 51-H ) :   0.9946 B( 46-C , 47-C ) :   0.9566 B( 46-C , 52-H ) :   0.9923 
B( 46-C , 53-H ) :   1.0036 B( 47-C , 48-C ) :   0.9665 B( 47-C , 54-H ) :   0.9871 
B( 47-C , 55-H ) :   1.0006 B( 48-C , 49-C ) :   0.9549 B( 48-C , 56-H ) :   0.9952 
B( 48-C , 57-H ) :   0.9963 B( 49-C , 58-H ) :   0.9933 B( 49-C , 59-H ) :   1.0001 
B( 60-C , 61-C ) :   0.9824 B( 60-C , 64-C ) :   0.9552 B( 60-C , 65-H ) :   0.9981 
B( 60-C , 66-H ) :   0.9841 B( 61-C , 62-C ) :   0.9553 B( 61-C , 67-H ) :   0.9879 
B( 61-C , 68-H ) :   1.0027 B( 62-C , 63-C ) :   0.9799 B( 62-C , 69-H ) :   0.9934 
B( 62-C , 70-H ) :   0.9977 B( 63-C , 64-C ) :   0.9715 B( 63-C , 71-H ) :   0.9902 
B( 63-C , 72-H ) :   0.9925 B( 64-C , 73-H ) :   0.9904 B( 64-C , 74-H ) :   0.9887 
B( 75-C , 76-C ) :   0.9629 B( 75-C , 79-C ) :   0.9634 B( 75-C , 80-H ) :   1.0052 
B( 75-C , 81-H ) :   0.9835 B( 76-C , 77-C ) :   0.9683 B( 76-C , 82-H ) :   0.9927 
B( 76-C , 83-H ) :   1.0000 B( 77-C , 78-C ) :   0.9928 B( 77-C , 84-H ) :   0.9870 
B( 77-C , 85-H ) :   0.9864 B( 78-C , 79-C ) :   0.9748 B( 78-C , 86-H ) :   0.9865 
B( 78-C , 87-H ) :   0.9937 B( 79-C , 88-H ) :   0.9890 B( 79-C , 89-H ) :   1.0078 


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

Total SCF time: 0 days 0 hours 4 min 2 sec 

Total time                  ....     242.723 sec
Sum of individual times     ....     238.680 sec  ( 98.3%)

Fock matrix formation       ....     224.563 sec  ( 92.5%)
  Split-RI-J                ....      20.745 sec  (  9.2% of F)
  Chain of spheres X        ....     202.925 sec  ( 90.4% of F)
Diagonalization             ....       2.105 sec  (  0.9%)
Density matrix formation    ....       0.309 sec  (  0.1%)
Population analysis         ....       0.521 sec  (  0.2%)
Initial guess               ....       2.086 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.667 sec  (  0.7%)
SOSCF solution              ....       1.930 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 299.3 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 (    0.123 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.851 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 (    1.710 sec)
  Aux angular momentum 1               ... done (    2.658 sec)
  Aux angular momentum 2               ... done (    2.793 sec)
  Aux angular momentum 3               ... done (    1.826 sec)
  Aux angular momentum 4               ... done (    0.765 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.097 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4223 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     0.761 sec

IA-Transformation
Memory available                       ... 4223 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     6.315 sec

  Phase 2 completed in     7.718 sec
RI-Integral transformation completed in    17.824 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 =  1271.425 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.067755080 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                  ...    24087
Total number of batches                      ...      417
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4103.3 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6432e-01 (   9.2 sec)
     CP-SCF ITERATION   1:   3.4958e-02 (   9.3 sec)
     CP-SCF ITERATION   2:   7.7336e-03 (   9.5 sec)
     CP-SCF ITERATION   3:   1.5256e-03 (   9.5 sec)
     CP-SCF ITERATION   4:   4.4396e-04 (   9.5 sec)
     CP-SCF ITERATION   5:   9.0865e-05 (   9.5 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

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

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

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

Starting the three-index derivative integrals:

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

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

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

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


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

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

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

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

Total number of grid points                  ...   402993
Total number of batches                      ...     6340
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4478
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 :   -0.140295
   1 C :   -0.223371
   2 C :   -0.131581
   3 C :   -0.189594
   4 C :   -0.161357
   5 H :    0.091418
   6 H :    0.088744
   7 H :    0.085419
   8 H :    0.093093
   9 H :    0.083997
  10 H :    0.071004
  11 H :    0.086059
  12 H :    0.081477
  13 H :    0.087460
  14 H :    0.082480
  15 C :   -0.151570
  16 C :   -0.183716
  17 C :   -0.164129
  18 C :   -0.174141
  19 C :   -0.196779
  20 H :    0.100646
  21 H :    0.086959
  22 H :    0.100430
  23 H :    0.080517
  24 H :    0.076518
  25 H :    0.076411
  26 H :    0.083611
  27 H :    0.090211
  28 H :    0.089106
  29 H :    0.087004
  30 C :   -0.227837
  31 C :   -0.118616
  32 C :   -0.196357
  33 C :   -0.168012
  34 C :   -0.100481
  35 H :    0.077226
  36 H :    0.096585
  37 H :    0.081048
  38 H :    0.079979
  39 H :    0.090023
  40 H :    0.086799
  41 H :    0.090798
  42 H :    0.076902
  43 H :    0.086082
  44 H :    0.044641
  45 C :   -0.135150
  46 C :   -0.166355
  47 C :   -0.108923
  48 C :   -0.228959
  49 C :   -0.174221
  50 H :    0.089715
  51 H :    0.076774
  52 H :    0.082478
  53 H :    0.073248
  54 H :    0.072361
  55 H :    0.065079
  56 H :    0.088352
  57 H :    0.098543
  58 H :    0.095477
  59 H :    0.076000
  60 C :   -0.200340
  61 C :   -0.152500
  62 C :   -0.190055
  63 C :   -0.161270
  64 C :   -0.118569
  65 H :    0.090111
  66 H :    0.080460
  67 H :    0.093611
  68 H :    0.073339
  69 H :    0.086990
  70 H :    0.081301
  71 H :    0.078891
  72 H :    0.097390
  73 H :    0.053589
  74 H :    0.081294
  75 C :   -0.181382
  76 C :   -0.162760
  77 C :   -0.182243
  78 C :   -0.136520
  79 C :   -0.190988
  80 H :    0.076995
  81 H :    0.106306
  82 H :    0.061256
  83 H :    0.094371
  84 H :    0.076418
  85 H :    0.089818
  86 H :    0.086870
  87 H :    0.085423
  88 H :    0.091295
  89 H :    0.081665
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.231283
   1 C :   -0.246487
   2 C :   -0.258785
   3 C :   -0.255761
   4 C :   -0.241244
   5 H :    0.118260
   6 H :    0.123101
   7 H :    0.125838
   8 H :    0.124141
   9 H :    0.121842
  10 H :    0.121750
  11 H :    0.123558
  12 H :    0.126303
  13 H :    0.123542
  14 H :    0.123760
  15 C :   -0.224303
  16 C :   -0.239365
  17 C :   -0.240606
  18 C :   -0.258201
  19 C :   -0.262459
  20 H :    0.114931
  21 H :    0.127184
  22 H :    0.118159
  23 H :    0.126314
  24 H :    0.117588
  25 H :    0.113841
  26 H :    0.123358
  27 H :    0.128292
  28 H :    0.123676
  29 H :    0.131220
  30 C :   -0.248305
  31 C :   -0.237560
  32 C :   -0.256616
  33 C :   -0.249454
  34 C :   -0.238554
  35 H :    0.119421
  36 H :    0.123528
  37 H :    0.134238
  38 H :    0.105664
  39 H :    0.130865
  40 H :    0.129902
  41 H :    0.121496
  42 H :    0.114137
  43 H :    0.122173
  44 H :    0.132872
  45 C :   -0.234553
  46 C :   -0.244368
  47 C :   -0.276300
  48 C :   -0.239923
  49 C :   -0.229966
  50 H :    0.117161
  51 H :    0.130760
  52 H :    0.123345
  53 H :    0.125168
  54 H :    0.126167
  55 H :    0.129768
  56 H :    0.120969
  57 H :    0.119122
  58 H :    0.112562
  59 H :    0.113810
  60 C :   -0.246671
  61 C :   -0.252536
  62 C :   -0.246293
  63 C :   -0.249066
  64 C :   -0.244364
  65 H :    0.116990
  66 H :    0.128296
  67 H :    0.115680
  68 H :    0.131222
  69 H :    0.115830
  70 H :    0.125587
  71 H :    0.132730
  72 H :    0.119725
  73 H :    0.126074
  74 H :    0.127814
  75 C :   -0.225007
  76 C :   -0.249752
  77 C :   -0.245306
  78 C :   -0.249247
  79 C :   -0.243151
  80 H :    0.124999
  81 H :    0.113811
  82 H :    0.127168
  83 H :    0.113100
  84 H :    0.123912
  85 H :    0.133364
  86 H :    0.123013
  87 H :    0.124143
  88 H :    0.116460
  89 H :    0.115781

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.770372  s :     2.770372
      pz      :     0.992557  p :     3.004220
      px      :     0.995861
      py      :     1.015803
      dz2     :     0.064741  d :     0.411877
      dxz     :     0.096986
      dyz     :     0.102304
      dx2y2   :     0.064044
      dxy     :     0.083801
      f0      :     0.007970  f :     0.044815
      f+1     :     0.007291
      f-1     :     0.004802
      f+2     :     0.006991
      f-2     :     0.006205
      f+3     :     0.007288
      f-3     :     0.004268
  1 C s       :     2.780479  s :     2.780479
      pz      :     1.000869  p :     3.007344
      px      :     0.993285
      py      :     1.013190
      dz2     :     0.096998  d :     0.413756
      dxz     :     0.098967
      dyz     :     0.065881
      dx2y2   :     0.095191
      dxy     :     0.056719
      f0      :     0.007740  f :     0.044908
      f+1     :     0.008107
      f-1     :     0.008814
      f+2     :     0.004353
      f-2     :     0.005926
      f+3     :     0.004008
      f-3     :     0.005959
  2 C s       :     2.767229  s :     2.767229
      pz      :     0.990517  p :     3.003228
      px      :     1.002636
      py      :     1.010074
      dz2     :     0.095088  d :     0.439818
      dxz     :     0.091780
      dyz     :     0.105305
      dx2y2   :     0.077794
      dxy     :     0.069851
      f0      :     0.007904  f :     0.048511
      f+1     :     0.010228
      f-1     :     0.005942
      f+2     :     0.008261
      f-2     :     0.005244
      f+3     :     0.004475
      f-3     :     0.006456
  3 C s       :     2.772676  s :     2.772676
      pz      :     0.987285  p :     2.991804
      px      :     1.003012
      py      :     1.001507
      dz2     :     0.076995  d :     0.442037
      dxz     :     0.110645
      dyz     :     0.088157
      dx2y2   :     0.084936
      dxy     :     0.081304
      f0      :     0.008258  f :     0.049244
      f+1     :     0.008713
      f-1     :     0.004996
      f+2     :     0.005221
      f-2     :     0.008533
      f+3     :     0.009111
      f-3     :     0.004413
  4 C s       :     2.773858  s :     2.773858
      pz      :     0.996656  p :     2.998764
      px      :     0.998032
      py      :     1.004076
      dz2     :     0.110959  d :     0.421760
      dxz     :     0.096049
      dyz     :     0.071903
      dx2y2   :     0.072210
      dxy     :     0.070639
      f0      :     0.008089  f :     0.046862
      f+1     :     0.007906
      f-1     :     0.007780
      f+2     :     0.006970
      f-2     :     0.008240
      f+3     :     0.002519
      f-3     :     0.005356
  5 H s       :     0.812818  s :     0.812818
      pz      :     0.020627  p :     0.068922
      px      :     0.023566
      py      :     0.024729
  6 H s       :     0.810792  s :     0.810792
      pz      :     0.024113  p :     0.066107
      px      :     0.015361
      py      :     0.026632
  7 H s       :     0.812917  s :     0.812917
      pz      :     0.016234  p :     0.061244
      px      :     0.028773
      py      :     0.016238
  8 H s       :     0.813367  s :     0.813367
      pz      :     0.013303  p :     0.062492
      px      :     0.013114
      py      :     0.036075
  9 H s       :     0.813828  s :     0.813828
      pz      :     0.015181  p :     0.064331
      px      :     0.029211
      py      :     0.019939
 10 H s       :     0.813583  s :     0.813583
      pz      :     0.020428  p :     0.064667
      px      :     0.014391
      py      :     0.029849
 11 H s       :     0.815339  s :     0.815339
      pz      :     0.015904  p :     0.061104
      px      :     0.014767
      py      :     0.030432
 12 H s       :     0.814739  s :     0.814739
      pz      :     0.023767  p :     0.058958
      px      :     0.017405
      py      :     0.017785
 13 H s       :     0.814170  s :     0.814170
      pz      :     0.013198  p :     0.062288
      px      :     0.014240
      py      :     0.034850
 14 H s       :     0.811892  s :     0.811892
      pz      :     0.014969  p :     0.064347
      px      :     0.029643
      py      :     0.019736
 15 C s       :     2.804001  s :     2.804001
      pz      :     1.019178  p :     3.003760
      px      :     1.002533
      py      :     0.982049
      dz2     :     0.093738  d :     0.376229
      dxz     :     0.048954
      dyz     :     0.065306
      dx2y2   :     0.088003
      dxy     :     0.080229
      f0      :     0.005370  f :     0.040314
      f+1     :     0.002591
      f-1     :     0.004388
      f+2     :     0.007117
      f-2     :     0.007411
      f+3     :     0.006877
      f-3     :     0.006560
 16 C s       :     2.798519  s :     2.798519
      pz      :     1.019799  p :     3.002754
      px      :     0.998668
      py      :     0.984287
      dz2     :     0.042750  d :     0.396959
      dxz     :     0.073621
      dyz     :     0.091438
      dx2y2   :     0.102181
      dxy     :     0.086970
      f0      :     0.003215  f :     0.041132
      f+1     :     0.005592
      f-1     :     0.005720
      f+2     :     0.005692
      f-2     :     0.003893
      f+3     :     0.007085
      f-3     :     0.009935
 17 C s       :     2.778789  s :     2.778789
      pz      :     1.024250  p :     3.012693
      px      :     0.998344
      py      :     0.990099
      dz2     :     0.048965  d :     0.405315
      dxz     :     0.085474
      dyz     :     0.084470
      dx2y2   :     0.098236
      dxy     :     0.088170
      f0      :     0.004080  f :     0.043809
      f+1     :     0.005129
      f-1     :     0.005663
      f+2     :     0.005599
      f-2     :     0.005579
      f+3     :     0.008813
      f-3     :     0.008945
 18 C s       :     2.776912  s :     2.776912
      pz      :     1.008355  p :     3.004982
      px      :     1.004787
      py      :     0.991840
      dz2     :     0.075865  d :     0.429009
      dxz     :     0.080655
      dyz     :     0.061392
      dx2y2   :     0.108014
      dxy     :     0.103083
      f0      :     0.007339  f :     0.047298
      f+1     :     0.003542
      f-1     :     0.003563
      f+2     :     0.007002
      f-2     :     0.006538
      f+3     :     0.010880
      f-3     :     0.008434
 19 C s       :     2.785821  s :     2.785821
      pz      :     0.997455  p :     2.995935
      px      :     1.010820
      py      :     0.987661
      dz2     :     0.058109  d :     0.434485
      dxz     :     0.087740
      dyz     :     0.093920
      dx2y2   :     0.102146
      dxy     :     0.092570
      f0      :     0.003983  f :     0.046218
      f+1     :     0.007785
      f-1     :     0.005397
      f+2     :     0.005904
      f-2     :     0.005785
      f+3     :     0.009820
      f-3     :     0.007544
 20 H s       :     0.817678  s :     0.817678
      pz      :     0.039031  p :     0.067391
      px      :     0.014034
      py      :     0.014325
 21 H s       :     0.809857  s :     0.809857
      pz      :     0.018650  p :     0.062958
      px      :     0.029754
      py      :     0.014554
 22 H s       :     0.816819  s :     0.816819
      pz      :     0.027468  p :     0.065022
      px      :     0.019467
      py      :     0.018088
 23 H s       :     0.813820  s :     0.813820
      pz      :     0.025159  p :     0.059866
      px      :     0.012919
      py      :     0.021788
 24 H s       :     0.815437  s :     0.815437
      pz      :     0.031593  p :     0.066975
      px      :     0.016007
      py      :     0.019375
 25 H s       :     0.815590  s :     0.815590
      pz      :     0.028591  p :     0.070568
      px      :     0.023379
      py      :     0.018599
 26 H s       :     0.810271  s :     0.810271
      pz      :     0.036019  p :     0.066371
      px      :     0.015152
      py      :     0.015200
 27 H s       :     0.815205  s :     0.815205
      pz      :     0.018334  p :     0.056503
      px      :     0.024076
      py      :     0.014093
 28 H s       :     0.813402  s :     0.813402
      pz      :     0.030060  p :     0.062922
      px      :     0.016363
      py      :     0.016499
 29 H s       :     0.811939  s :     0.811939
      pz      :     0.021855  p :     0.056841
      px      :     0.011118
      py      :     0.023868
 30 C s       :     2.772799  s :     2.772799
      pz      :     0.999267  p :     3.000019
      px      :     0.990312
      py      :     1.010441
      dz2     :     0.089518  d :     0.429228
      dxz     :     0.085410
      dyz     :     0.109025
      dx2y2   :     0.062654
      dxy     :     0.082621
      f0      :     0.009328  f :     0.046259
      f+1     :     0.007943
      f-1     :     0.005883
      f+2     :     0.006868
      f-2     :     0.005271
      f+3     :     0.005362
      f-3     :     0.005604
 31 C s       :     2.771068  s :     2.771068
      pz      :     0.996832  p :     3.002666
      px      :     0.989733
      py      :     1.016102
      dz2     :     0.089050  d :     0.417588
      dxz     :     0.110557
      dyz     :     0.058588
      dx2y2   :     0.093425
      dxy     :     0.065968
      f0      :     0.007143  f :     0.046238
      f+1     :     0.006826
      f-1     :     0.007776
      f+2     :     0.004196
      f-2     :     0.008726
      f+3     :     0.005503
      f-3     :     0.006069
 32 C s       :     2.775299  s :     2.775299
      pz      :     1.003437  p :     2.993744
      px      :     0.996570
      py      :     0.993737
      dz2     :     0.097996  d :     0.437869
      dxz     :     0.083797
      dyz     :     0.097555
      dx2y2   :     0.074011
      dxy     :     0.084509
      f0      :     0.008335  f :     0.049704
      f+1     :     0.009756
      f-1     :     0.005558
      f+2     :     0.008921
      f-2     :     0.006332
      f+3     :     0.004084
      f-3     :     0.006719
 33 C s       :     2.765752  s :     2.765752
      pz      :     0.998514  p :     3.002509
      px      :     0.991991
      py      :     1.012005
      dz2     :     0.094841  d :     0.433939
      dxz     :     0.087290
      dyz     :     0.071210
      dx2y2   :     0.087098
      dxy     :     0.093500
      f0      :     0.004935  f :     0.047255
      f+1     :     0.008124
      f-1     :     0.007141
      f+2     :     0.007300
      f-2     :     0.006120
      f+3     :     0.008939
      f-3     :     0.004697
 34 C s       :     2.774932  s :     2.774932
      pz      :     1.001928  p :     3.001281
      px      :     0.986928
      py      :     1.012425
      dz2     :     0.098504  d :     0.416351
      dxz     :     0.109697
      dyz     :     0.064178
      dx2y2   :     0.076944
      dxy     :     0.067028
      f0      :     0.008156  f :     0.045990
      f+1     :     0.008742
      f-1     :     0.007454
      f+2     :     0.004792
      f-2     :     0.007566
      f+3     :     0.003716
      f-3     :     0.005564
 35 H s       :     0.815398  s :     0.815398
      pz      :     0.016158  p :     0.065181
      px      :     0.027312
      py      :     0.021711
 36 H s       :     0.814867  s :     0.814867
      pz      :     0.024682  p :     0.061605
      px      :     0.013108
      py      :     0.023815
 37 H s       :     0.809716  s :     0.809716
      pz      :     0.022323  p :     0.056046
      px      :     0.019077
      py      :     0.014646
 38 H s       :     0.816943  s :     0.816943
      pz      :     0.018017  p :     0.077392
      px      :     0.017309
      py      :     0.042066
 39 H s       :     0.809687  s :     0.809687
      pz      :     0.012129  p :     0.059448
      px      :     0.027554
      py      :     0.019765
 40 H s       :     0.813731  s :     0.813731
      pz      :     0.016973  p :     0.056367
      px      :     0.011771
      py      :     0.027623
 41 H s       :     0.816358  s :     0.816358
      pz      :     0.015462  p :     0.062146
      px      :     0.017292
      py      :     0.029392
 42 H s       :     0.815031  s :     0.815031
      pz      :     0.033019  p :     0.070832
      px      :     0.017064
      py      :     0.020750
 43 H s       :     0.812107  s :     0.812107
      pz      :     0.014678  p :     0.065720
      px      :     0.015082
      py      :     0.035959
 44 H s       :     0.805851  s :     0.805851
      pz      :     0.016466  p :     0.061277
      px      :     0.027118
      py      :     0.017693
 45 C s       :     2.769415  s :     2.769415
      pz      :     1.007047  p :     2.995341
      px      :     0.990224
      py      :     0.998070
      dz2     :     0.111473  d :     0.421590
      dxz     :     0.072250
      dyz     :     0.048298
      dx2y2   :     0.086679
      dxy     :     0.102889
      f0      :     0.005045  f :     0.048207
      f+1     :     0.006287
      f-1     :     0.004467
      f+2     :     0.009034
      f-2     :     0.008840
      f+3     :     0.008094
      f-3     :     0.006439
 46 C s       :     2.762698  s :     2.762698
      pz      :     0.998614  p :     2.982157
      px      :     0.982577
      py      :     1.000966
      dz2     :     0.060335  d :     0.448427
      dxz     :     0.106364
      dyz     :     0.096450
      dx2y2   :     0.108734
      dxy     :     0.076545
      f0      :     0.005205  f :     0.051086
      f+1     :     0.008259
      f-1     :     0.007236
      f+2     :     0.007685
      f-2     :     0.005530
      f+3     :     0.008365
      f-3     :     0.008807
 47 C s       :     2.732474  s :     2.732474
      pz      :     0.996180  p :     3.008434
      px      :     0.995957
      py      :     1.016296
      dz2     :     0.081907  d :     0.478354
      dxz     :     0.096223
      dyz     :     0.083286
      dx2y2   :     0.101965
      dxy     :     0.114974
      f0      :     0.005827  f :     0.057038
      f+1     :     0.004760
      f-1     :     0.008054
      f+2     :     0.006662
      f-2     :     0.012140
      f+3     :     0.010378
      f-3     :     0.009216
 48 C s       :     2.758587  s :     2.758587
      pz      :     1.000257  p :     3.007125
      px      :     1.000730
      py      :     1.006138
      dz2     :     0.072607  d :     0.425480
      dxz     :     0.083697
      dyz     :     0.072175
      dx2y2   :     0.103948
      dxy     :     0.093053
      f0      :     0.006417  f :     0.048731
      f+1     :     0.006576
      f-1     :     0.003391
      f+2     :     0.006144
      f-2     :     0.007800
      f+3     :     0.011162
      f-3     :     0.007241
 49 C s       :     2.757893  s :     2.757893
      pz      :     1.021092  p :     3.009289
      px      :     0.981345
      py      :     1.006852
      dz2     :     0.047573  d :     0.417126
      dxz     :     0.099055
      dyz     :     0.086194
      dx2y2   :     0.082454
      dxy     :     0.101850
      f0      :     0.005094  f :     0.045659
      f+1     :     0.004742
      f-1     :     0.007368
      f+2     :     0.005521
      f-2     :     0.006595
      f+3     :     0.006930
      f-3     :     0.009410
 50 H s       :     0.814802  s :     0.814802
      pz      :     0.037593  p :     0.068038
      px      :     0.015723
      py      :     0.014722
 51 H s       :     0.809766  s :     0.809766
      pz      :     0.013475  p :     0.059474
      px      :     0.018358
      py      :     0.027641
 52 H s       :     0.814816  s :     0.814816
      pz      :     0.020121  p :     0.061838
      px      :     0.013461
      py      :     0.028255
 53 H s       :     0.812448  s :     0.812448
      pz      :     0.024758  p :     0.062384
      px      :     0.024544
      py      :     0.013082
 54 H s       :     0.807423  s :     0.807423
      pz      :     0.033413  p :     0.066410
      px      :     0.017805
      py      :     0.015192
 55 H s       :     0.800770  s :     0.800770
      pz      :     0.022317  p :     0.069462
      px      :     0.026310
      py      :     0.020835
 56 H s       :     0.811423  s :     0.811423
      pz      :     0.035704  p :     0.067608
      px      :     0.017025
      py      :     0.014878
 57 H s       :     0.812294  s :     0.812294
      pz      :     0.021053  p :     0.068584
      px      :     0.015907
      py      :     0.031624
 58 H s       :     0.813726  s :     0.813726
      pz      :     0.023426  p :     0.073712
      px      :     0.031502
      py      :     0.018785
 59 H s       :     0.813246  s :     0.813246
      pz      :     0.027307  p :     0.072945
      px      :     0.021451
      py      :     0.024187
 60 C s       :     2.774917  s :     2.774917
      pz      :     1.016801  p :     2.999027
      px      :     0.977975
      py      :     1.004251
      dz2     :     0.093360  d :     0.425969
      dxz     :     0.088866
      dyz     :     0.084663
      dx2y2   :     0.059775
      dxy     :     0.099307
      f0      :     0.007681  f :     0.046757
      f+1     :     0.009321
      f-1     :     0.005991
      f+2     :     0.007804
      f-2     :     0.004889
      f+3     :     0.006801
      f-3     :     0.004270
 61 C s       :     2.765576  s :     2.765576
      pz      :     1.005753  p :     3.000909
      px      :     0.994468
      py      :     1.000688
      dz2     :     0.095247  d :     0.436402
      dxz     :     0.103009
      dyz     :     0.080967
      dx2y2   :     0.062601
      dxy     :     0.094579
      f0      :     0.008526  f :     0.049650
      f+1     :     0.009981
      f-1     :     0.006012
      f+2     :     0.005847
      f-2     :     0.006542
      f+3     :     0.007706
      f-3     :     0.005036
 62 C s       :     2.770313  s :     2.770313
      pz      :     0.997251  p :     2.995214
      px      :     0.996606
      py      :     1.001357
      dz2     :     0.089178  d :     0.432978
      dxz     :     0.101237
      dyz     :     0.070659
      dx2y2   :     0.103944
      dxy     :     0.067960
      f0      :     0.005523  f :     0.047789
      f+1     :     0.009105
      f-1     :     0.005968
      f+2     :     0.006116
      f-2     :     0.007691
      f+3     :     0.004421
      f-3     :     0.008966
 63 C s       :     2.768715  s :     2.768715
      pz      :     1.002358  p :     2.996296
      px      :     0.985983
      py      :     1.007955
      dz2     :     0.082915  d :     0.435864
      dxz     :     0.102663
      dyz     :     0.095696
      dx2y2   :     0.067861
      dxy     :     0.086730
      f0      :     0.010012  f :     0.048190
      f+1     :     0.006553
      f-1     :     0.004541
      f+2     :     0.008372
      f-2     :     0.007573
      f+3     :     0.005396
      f-3     :     0.005744
 64 C s       :     2.782853  s :     2.782853
      pz      :     0.998808  p :     3.000249
      px      :     0.989001
      py      :     1.012440
      dz2     :     0.104353  d :     0.415809
      dxz     :     0.080600
      dyz     :     0.044163
      dx2y2   :     0.116646
      dxy     :     0.070047
      f0      :     0.004858  f :     0.045454
      f+1     :     0.006061
      f-1     :     0.006613
      f+2     :     0.007989
      f-2     :     0.006052
      f+3     :     0.005519
      f-3     :     0.008361
 65 H s       :     0.810498  s :     0.810498
      pz      :     0.025691  p :     0.072512
      px      :     0.018258
      py      :     0.028562
 66 H s       :     0.816094  s :     0.816094
      pz      :     0.011538  p :     0.055611
      px      :     0.019852
      py      :     0.024221
 67 H s       :     0.816703  s :     0.816703
      pz      :     0.024752  p :     0.067616
      px      :     0.021005
      py      :     0.021859
 68 H s       :     0.806553  s :     0.806553
      pz      :     0.013049  p :     0.062224
      px      :     0.017162
      py      :     0.032014
 69 H s       :     0.815659  s :     0.815659
      pz      :     0.031481  p :     0.068511
      px      :     0.016354
      py      :     0.020676
 70 H s       :     0.815230  s :     0.815230
      pz      :     0.013291  p :     0.059183
      px      :     0.012337
      py      :     0.033555
 71 H s       :     0.810362  s :     0.810362
      pz      :     0.015504  p :     0.056908
      px      :     0.023673
      py      :     0.017731
 72 H s       :     0.811915  s :     0.811915
      pz      :     0.020012  p :     0.068360
      px      :     0.018462
      py      :     0.029885
 73 H s       :     0.808806  s :     0.808806
      pz      :     0.013112  p :     0.065121
      px      :     0.013512
      py      :     0.038497
 74 H s       :     0.812821  s :     0.812821
      pz      :     0.032126  p :     0.059365
      px      :     0.013734
      py      :     0.013505
 75 C s       :     2.789070  s :     2.789070
      pz      :     0.999595  p :     2.995052
      px      :     0.989478
      py      :     1.005980
      dz2     :     0.075952  d :     0.397873
      dxz     :     0.108815
      dyz     :     0.064037
      dx2y2   :     0.091382
      dxy     :     0.057686
      f0      :     0.007487  f :     0.043012
      f+1     :     0.007778
      f-1     :     0.004529
      f+2     :     0.005874
      f-2     :     0.006093
      f+3     :     0.004536
      f-3     :     0.006715
 76 C s       :     2.774804  s :     2.774804
      pz      :     1.003952  p :     3.012134
      px      :     0.990050
      py      :     1.018132
      dz2     :     0.089701  d :     0.418718
      dxz     :     0.101020
      dyz     :     0.062769
      dx2y2   :     0.074043
      dxy     :     0.091185
      f0      :     0.005861  f :     0.044095
      f+1     :     0.008079
      f-1     :     0.006075
      f+2     :     0.006165
      f-2     :     0.005625
      f+3     :     0.007215
      f-3     :     0.005076
 77 C s       :     2.779378  s :     2.779378
      pz      :     0.998930  p :     2.992811
      px      :     0.992798
      py      :     1.001082
      dz2     :     0.078432  d :     0.427275
      dxz     :     0.096854
      dyz     :     0.095704
      dx2y2   :     0.090279
      dxy     :     0.066006
      f0      :     0.008924  f :     0.045843
      f+1     :     0.007414
      f-1     :     0.005468
      f+2     :     0.006577
      f-2     :     0.005500
      f+3     :     0.004389
      f-3     :     0.007570
 78 C s       :     2.764392  s :     2.764392
      pz      :     1.001346  p :     3.004059
      px      :     0.991523
      py      :     1.011190
      dz2     :     0.094644  d :     0.432713
      dxz     :     0.087753
      dyz     :     0.096925
      dx2y2   :     0.078967
      dxy     :     0.074423
      f0      :     0.008053  f :     0.048084
      f+1     :     0.009523
      f-1     :     0.005618
      f+2     :     0.008895
      f-2     :     0.005899
      f+3     :     0.003948
      f-3     :     0.006148
 79 C s       :     2.764943  s :     2.764943
      pz      :     0.993348  p :     3.008111
      px      :     0.986854
      py      :     1.027909
      dz2     :     0.119553  d :     0.424541
      dxz     :     0.078740
      dyz     :     0.037754
      dx2y2   :     0.112184
      dxy     :     0.076310
      f0      :     0.005302  f :     0.045557
      f+1     :     0.006683
      f-1     :     0.005115
      f+2     :     0.007630
      f-2     :     0.006754
      f+3     :     0.006642
      f-3     :     0.007429
 80 H s       :     0.815245  s :     0.815245
      pz      :     0.014411  p :     0.059756
      px      :     0.012618
      py      :     0.032726
 81 H s       :     0.818011  s :     0.818011
      pz      :     0.026150  p :     0.068178
      px      :     0.026349
      py      :     0.015679
 82 H s       :     0.807299  s :     0.807299
      pz      :     0.014446  p :     0.065533
      px      :     0.019050
      py      :     0.032038
 83 H s       :     0.816562  s :     0.816562
      pz      :     0.029726  p :     0.070338
      px      :     0.020374
      py      :     0.020238
 84 H s       :     0.812330  s :     0.812330
      pz      :     0.015655  p :     0.063757
      px      :     0.014369
      py      :     0.033733
 85 H s       :     0.810659  s :     0.810659
      pz      :     0.021741  p :     0.055977
      px      :     0.012592
      py      :     0.021644
 86 H s       :     0.813291  s :     0.813291
      pz      :     0.019961  p :     0.063697
      px      :     0.014859
      py      :     0.028877
 87 H s       :     0.810845  s :     0.810845
      pz      :     0.014290  p :     0.065013
      px      :     0.030686
      py      :     0.020036
 88 H s       :     0.818355  s :     0.818355
      pz      :     0.036013  p :     0.065186
      px      :     0.013606
      py      :     0.015566
 89 H s       :     0.806283  s :     0.806283
      pz      :     0.019126  p :     0.077936
      px      :     0.020263
      py      :     0.038547


                      *****************************
                      * 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      6.1403     6.0000    -0.1403     4.0106     3.6965     0.3141
  1 C      6.2234     6.0000    -0.2234     3.9922     3.6641     0.3281
  2 C      6.1316     6.0000    -0.1316     3.9614     3.6421     0.3193
  3 C      6.1896     6.0000    -0.1896     4.0145     3.6948     0.3197
  4 C      6.1614     6.0000    -0.1614     4.0089     3.6919     0.3170
  5 H      0.9086     1.0000     0.0914     0.9884     0.9385     0.0499
  6 H      0.9113     1.0000     0.0887     0.9867     0.9355     0.0511
  7 H      0.9146     1.0000     0.0854     0.9871     0.9328     0.0543
  8 H      0.9069     1.0000     0.0931     0.9873     0.9332     0.0542
  9 H      0.9160     1.0000     0.0840     0.9845     0.9321     0.0523
 10 H      0.9290     1.0000     0.0710     0.9853     0.9314     0.0539
 11 H      0.9139     1.0000     0.0861     0.9824     0.9297     0.0527
 12 H      0.9185     1.0000     0.0815     0.9820     0.9283     0.0537
 13 H      0.9125     1.0000     0.0875     0.9872     0.9353     0.0519
 14 H      0.9175     1.0000     0.0825     0.9859     0.9341     0.0518
 15 C      6.1516     6.0000    -0.1516     3.9955     3.6664     0.3291
 16 C      6.1837     6.0000    -0.1837     3.9967     3.6662     0.3305
 17 C      6.1641     6.0000    -0.1641     3.9591     3.6350     0.3241
 18 C      6.1741     6.0000    -0.1741     3.9887     3.6661     0.3226
 19 C      6.1968     6.0000    -0.1968     3.9925     3.6646     0.3279
 20 H      0.8994     1.0000     0.1006     0.9830     0.9335     0.0496
 21 H      0.9130     1.0000     0.0870     0.9927     0.9398     0.0530
 22 H      0.8996     1.0000     0.1004     0.9821     0.9308     0.0514
 23 H      0.9195     1.0000     0.0805     0.9889     0.9335     0.0554
 24 H      0.9235     1.0000     0.0765     0.9908     0.9391     0.0517
 25 H      0.9236     1.0000     0.0764     1.0009     0.9488     0.0521
 26 H      0.9164     1.0000     0.0836     0.9884     0.9372     0.0512
 27 H      0.9098     1.0000     0.0902     0.9834     0.9287     0.0547
 28 H      0.9109     1.0000     0.0891     0.9815     0.9290     0.0526
 29 H      0.9130     1.0000     0.0870     0.9832     0.9269     0.0563
 30 C      6.2278     6.0000    -0.2278     4.0439     3.7171     0.3268
 31 C      6.1186     6.0000    -0.1186     3.9797     3.6600     0.3198
 32 C      6.1964     6.0000    -0.1964     4.0269     3.7021     0.3248
 33 C      6.1680     6.0000    -0.1680     3.9991     3.6762     0.3230
 34 C      6.1005     6.0000    -0.1005     3.9338     3.6139     0.3198
 35 H      0.9228     1.0000     0.0772     0.9848     0.9307     0.0541
 36 H      0.9034     1.0000     0.0966     0.9790     0.9263     0.0527
 37 H      0.9190     1.0000     0.0810     0.9848     0.9293     0.0555
 38 H      0.9200     1.0000     0.0800     0.9945     0.9451     0.0494
 39 H      0.9100     1.0000     0.0900     0.9809     0.9273     0.0536
 40 H      0.9132     1.0000     0.0868     0.9842     0.9299     0.0543
 41 H      0.9092     1.0000     0.0908     0.9779     0.9256     0.0523
 42 H      0.9231     1.0000     0.0769     0.9832     0.9303     0.0529
 43 H      0.9139     1.0000     0.0861     0.9908     0.9393     0.0515
 44 H      0.9554     1.0000     0.0446     1.0209     0.9617     0.0591
 45 C      6.1351     6.0000    -0.1351     4.0416     3.7256     0.3159
 46 C      6.1664     6.0000    -0.1664     4.0339     3.7141     0.3198
 47 C      6.1089     6.0000    -0.1089     3.9725     3.6615     0.3110
 48 C      6.2290     6.0000    -0.2290     4.0190     3.6957     0.3233
 49 C      6.1742     6.0000    -0.1742     4.0063     3.6880     0.3182
 50 H      0.9103     1.0000     0.0897     0.9842     0.9346     0.0496
 51 H      0.9232     1.0000     0.0768     0.9906     0.9369     0.0537
 52 H      0.9175     1.0000     0.0825     0.9823     0.9295     0.0528
 53 H      0.9268     1.0000     0.0732     0.9888     0.9359     0.0529
 54 H      0.9276     1.0000     0.0724     0.9917     0.9406     0.0511
 55 H      0.9349     1.0000     0.0651     0.9891     0.9374     0.0517
 56 H      0.9116     1.0000     0.0884     0.9853     0.9335     0.0518
 57 H      0.9015     1.0000     0.0985     0.9737     0.9246     0.0491
 58 H      0.9045     1.0000     0.0955     0.9841     0.9350     0.0490
 59 H      0.9240     1.0000     0.0760     0.9914     0.9405     0.0508
 60 C      6.2003     6.0000    -0.2003     4.0161     3.6926     0.3235
 61 C      6.1525     6.0000    -0.1525     3.9960     3.6797     0.3163
 62 C      6.1901     6.0000    -0.1901     3.9984     3.6783     0.3200
 63 C      6.1613     6.0000    -0.1613     4.0270     3.7099     0.3171
 64 C      6.1186     6.0000    -0.1186     3.9493     3.6249     0.3245
 65 H      0.9099     1.0000     0.0901     0.9852     0.9359     0.0493
 66 H      0.9195     1.0000     0.0805     0.9874     0.9317     0.0557
 67 H      0.9064     1.0000     0.0936     0.9844     0.9350     0.0494
 68 H      0.9267     1.0000     0.0733     0.9864     0.9327     0.0538
 69 H      0.9130     1.0000     0.0870     0.9855     0.9351     0.0504
 70 H      0.9187     1.0000     0.0813     0.9846     0.9307     0.0539
 71 H      0.9211     1.0000     0.0789     0.9848     0.9297     0.0552
 72 H      0.9026     1.0000     0.0974     0.9835     0.9342     0.0493
 73 H      0.9464     1.0000     0.0536     1.0099     0.9547     0.0552
 74 H      0.9187     1.0000     0.0813     0.9899     0.9357     0.0542
 75 C      6.1814     6.0000    -0.1814     4.0173     3.6897     0.3276
 76 C      6.1628     6.0000    -0.1628     3.9678     3.6440     0.3239
 77 C      6.1822     6.0000    -0.1822     4.0369     3.7113     0.3256
 78 C      6.1365     6.0000    -0.1365     4.0195     3.7045     0.3151
 79 C      6.1910     6.0000    -0.1910     3.9947     3.6753     0.3194
 80 H      0.9230     1.0000     0.0770     0.9851     0.9313     0.0539
 81 H      0.8937     1.0000     0.1063     0.9825     0.9328     0.0497
 82 H      0.9387     1.0000     0.0613     0.9973     0.9413     0.0560
 83 H      0.9056     1.0000     0.0944     0.9851     0.9351     0.0500
 84 H      0.9236     1.0000     0.0764     0.9821     0.9281     0.0540
 85 H      0.9102     1.0000     0.0898     0.9832     0.9287     0.0546
 86 H      0.9131     1.0000     0.0869     0.9837     0.9320     0.0516
 87 H      0.9146     1.0000     0.0854     0.9879     0.9367     0.0512
 88 H      0.9087     1.0000     0.0913     0.9842     0.9329     0.0513
 89 H      0.9183     1.0000     0.0817     0.9848     0.9348     0.0499

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9010 B(  0-C ,  4-C ) :   0.9146 B(  0-C ,  5-H ) :   0.9548 
B(  0-C ,  6-H ) :   0.9553 B(  1-C ,  2-C ) :   0.8930 B(  1-C ,  7-H ) :   0.9484 
B(  1-C ,  8-H ) :   0.9467 B(  2-C ,  3-C ) :   0.9064 B(  2-C ,  9-H ) :   0.9501 
B(  2-C , 10-H ) :   0.9556 B(  3-C ,  4-C ) :   0.9109 B(  3-C , 11-H ) :   0.9530 
B(  3-C , 12-H ) :   0.9549 B(  4-C , 13-H ) :   0.9482 B(  4-C , 14-H ) :   0.9529 
B( 15-C , 16-C ) :   0.9170 B( 15-C , 19-C ) :   0.8983 B( 15-C , 20-H ) :   0.9418 
B( 15-C , 21-H ) :   0.9471 B( 16-C , 17-C ) :   0.8828 B( 16-C , 22-H ) :   0.9485 
B( 16-C , 23-H ) :   0.9528 B( 17-C , 18-C ) :   0.8946 B( 17-C , 24-H ) :   0.9539 
B( 17-C , 25-H ) :   0.9548 B( 18-C , 19-C ) :   0.9099 B( 18-C , 26-H ) :   0.9581 
B( 18-C , 27-H ) :   0.9396 B( 19-C , 28-H ) :   0.9562 B( 19-C , 29-H ) :   0.9459 
B( 30-C , 31-C ) :   0.9060 B( 30-C , 34-C ) :   0.9124 B( 30-C , 35-H ) :   0.9540 
B( 30-C , 36-H ) :   0.9504 B( 31-C , 32-C ) :   0.9163 B( 31-C , 37-H ) :   0.9442 
B( 31-C , 38-H ) :   0.9569 B( 32-C , 33-C ) :   0.9122 B( 32-C , 39-H ) :   0.9482 
B( 32-C , 40-H ) :   0.9475 B( 33-C , 34-C ) :   0.8797 B( 33-C , 41-H ) :   0.9503 
B( 33-C , 42-H ) :   0.9577 B( 34-C , 43-H ) :   0.9507 B( 34-C , 44-H ) :   0.9466 
B( 45-C , 46-C ) :   0.9345 B( 45-C , 49-C ) :   0.9256 B( 45-C , 50-H ) :   0.9518 
B( 45-C , 51-H ) :   0.9516 B( 46-C , 47-C ) :   0.8973 B( 46-C , 52-H ) :   0.9505 
B( 46-C , 53-H ) :   0.9613 B( 47-C , 48-C ) :   0.9071 B( 47-C , 54-H ) :   0.9464 
B( 47-C , 55-H ) :   0.9591 B( 48-C , 49-C ) :   0.8899 B( 48-C , 56-H ) :   0.9541 
B( 48-C , 57-H ) :   0.9563 B( 49-C , 58-H ) :   0.9547 B( 49-C , 59-H ) :   0.9602 
B( 60-C , 61-C ) :   0.9208 B( 60-C , 64-C ) :   0.8907 B( 60-C , 65-H ) :   0.9591 
B( 60-C , 66-H ) :   0.9397 B( 61-C , 62-C ) :   0.8924 B( 61-C , 67-H ) :   0.9489 
B( 61-C , 68-H ) :   0.9597 B( 62-C , 63-C ) :   0.9181 B( 62-C , 69-H ) :   0.9537 
B( 62-C , 70-H ) :   0.9546 B( 63-C , 64-C ) :   0.9098 B( 63-C , 71-H ) :   0.9462 
B( 63-C , 72-H ) :   0.9534 B( 64-C , 73-H ) :   0.9473 B( 64-C , 74-H ) :   0.9451 
B( 75-C , 76-C ) :   0.8995 B( 75-C , 79-C ) :   0.8971 B( 75-C , 80-H ) :   0.9619 
B( 75-C , 81-H ) :   0.9443 B( 76-C , 77-C ) :   0.9050 B( 76-C , 82-H ) :   0.9490 
B( 76-C , 83-H ) :   0.9599 B( 77-C , 78-C ) :   0.9312 B( 77-C , 84-H ) :   0.9443 
B( 77-C , 85-H ) :   0.9424 B( 78-C , 79-C ) :   0.9133 B( 78-C , 86-H ) :   0.9458 
B( 78-C , 87-H ) :   0.9530 B( 79-C , 88-H ) :   0.9487 B( 79-C , 89-H ) :   0.9685 



                *******************************************
                * 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 :   -0.195999
   1 C :   -0.268744
   2 C :   -0.192589
   3 C :   -0.231672
   4 C :   -0.212413
   5 H :    0.115935
   6 H :    0.113240
   7 H :    0.113193
   8 H :    0.119501
   9 H :    0.110595
  10 H :    0.097389
  11 H :    0.109808
  12 H :    0.107454
  13 H :    0.111212
  14 H :    0.107326
  15 C :   -0.204814
  16 C :   -0.229351
  17 C :   -0.220054
  18 C :   -0.221176
  19 C :   -0.235964
  20 H :    0.121235
  21 H :    0.110192
  22 H :    0.121019
  23 H :    0.107969
  24 H :    0.103800
  25 H :    0.103329
  26 H :    0.108621
  27 H :    0.113034
  28 H :    0.111941
  29 H :    0.111390
  30 C :   -0.269725
  31 C :   -0.173338
  32 C :   -0.236866
  33 C :   -0.228761
  34 C :   -0.154779
  35 H :    0.104281
  36 H :    0.119589
  37 H :    0.105094
  38 H :    0.102269
  39 H :    0.112171
  40 H :    0.113840
  41 H :    0.113859
  42 H :    0.108314
  43 H :    0.108095
  44 H :    0.077890
  45 C :   -0.188951
  46 C :   -0.210849
  47 C :   -0.187443
  48 C :   -0.281279
  49 C :   -0.231821
  50 H :    0.112607
  51 H :    0.102957
  52 H :    0.106046
  53 H :    0.101420
  54 H :    0.111700
  55 H :    0.096489
  56 H :    0.117388
  57 H :    0.126094
  58 H :    0.120926
  59 H :    0.106191
  60 C :   -0.241668
  61 C :   -0.203565
  62 C :   -0.236970
  63 C :   -0.209986
  64 C :   -0.182690
  65 H :    0.114376
  66 H :    0.105418
  67 H :    0.115627
  68 H :    0.100584
  69 H :    0.111345
  70 H :    0.107093
  71 H :    0.104928
  72 H :    0.119066
  73 H :    0.083391
  74 H :    0.108001
  75 C :   -0.225240
  76 C :   -0.224103
  77 C :   -0.228282
  78 C :   -0.189591
  79 C :   -0.237522
  80 H :    0.101447
  81 H :    0.126506
  82 H :    0.092569
  83 H :    0.120429
  84 H :    0.102601
  85 H :    0.111518
  86 H :    0.111172
  87 H :    0.111468
  88 H :    0.114812
  89 H :    0.108455
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.250812
   1 C :   -0.266830
   2 C :   -0.279285
   3 C :   -0.275673
   4 C :   -0.260834
   5 H :    0.127383
   6 H :    0.132760
   7 H :    0.136324
   8 H :    0.133935
   9 H :    0.131782
  10 H :    0.131264
  11 H :    0.134038
  12 H :    0.137238
  13 H :    0.133624
  14 H :    0.133508
  15 C :   -0.243519
  16 C :   -0.258879
  17 C :   -0.260568
  18 C :   -0.278339
  19 C :   -0.282733
  20 H :    0.123049
  21 H :    0.137224
  22 H :    0.127525
  23 H :    0.138082
  24 H :    0.127047
  25 H :    0.121690
  26 H :    0.132679
  27 H :    0.139623
  28 H :    0.133284
  29 H :    0.143290
  30 C :   -0.268584
  31 C :   -0.257862
  32 C :   -0.276874
  33 C :   -0.269650
  34 C :   -0.258117
  35 H :    0.129729
  36 H :    0.133694
  37 H :    0.146473
  38 H :    0.112477
  39 H :    0.141424
  40 H :    0.141246
  41 H :    0.131709
  42 H :    0.123134
  43 H :    0.131793
  44 H :    0.142341
  45 C :   -0.253456
  46 C :   -0.264129
  47 C :   -0.295485
  48 C :   -0.259378
  49 C :   -0.248619
  50 H :    0.125910
  51 H :    0.142181
  52 H :    0.133534
  53 H :    0.135463
  54 H :    0.136059
  55 H :    0.139205
  56 H :    0.130037
  57 H :    0.127760
  58 H :    0.121270
  59 H :    0.123585
  60 C :   -0.266556
  61 C :   -0.272044
  62 C :   -0.266148
  63 C :   -0.269212
  64 C :   -0.264980
  65 H :    0.125205
  66 H :    0.140554
  67 H :    0.124550
  68 H :    0.141873
  69 H :    0.124839
  70 H :    0.136706
  71 H :    0.144962
  72 H :    0.128168
  73 H :    0.134497
  74 H :    0.138698
  75 C :   -0.243846
  76 C :   -0.269749
  77 C :   -0.265194
  78 C :   -0.268650
  79 C :   -0.261776
  80 H :    0.135892
  81 H :    0.122683
  82 H :    0.136915
  83 H :    0.121988
  84 H :    0.133646
  85 H :    0.144363
  86 H :    0.132780
  87 H :    0.134441
  88 H :    0.126663
  89 H :    0.123984

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.776019  s :     2.776019
      pz      :     0.999900  p :     3.028365
      px      :     1.001535
      py      :     1.026930
      dz2     :     0.064343  d :     0.401871
      dxz     :     0.094862
      dyz     :     0.098393
      dx2y2   :     0.064097
      dxy     :     0.080175
      f0      :     0.007984  f :     0.044557
      f+1     :     0.007279
      f-1     :     0.004754
      f+2     :     0.006989
      f-2     :     0.006047
      f+3     :     0.007292
      f-3     :     0.004212
  1 C s       :     2.786601  s :     2.786601
      pz      :     1.005645  p :     3.031962
      px      :     0.999933
      py      :     1.026385
      dz2     :     0.093188  d :     0.403578
      dxz     :     0.097946
      dyz     :     0.066077
      dx2y2   :     0.091492
      dxy     :     0.054877
      f0      :     0.007599  f :     0.044688
      f+1     :     0.008274
      f-1     :     0.008836
      f+2     :     0.004309
      f-2     :     0.005854
      f+3     :     0.004054
      f-3     :     0.005762
  2 C s       :     2.773154  s :     2.773154
      pz      :     0.993623  p :     3.027522
      px      :     1.011706
      py      :     1.022193
      dz2     :     0.092274  d :     0.430388
      dxz     :     0.092035
      dyz     :     0.103280
      dx2y2   :     0.076434
      dxy     :     0.066365
      f0      :     0.007777  f :     0.048221
      f+1     :     0.010291
      f-1     :     0.005989
      f+2     :     0.008104
      f-2     :     0.005228
      f+3     :     0.004588
      f-3     :     0.006243
  3 C s       :     2.778222  s :     2.778222
      pz      :     0.995183  p :     3.016267
      px      :     1.007241
      py      :     1.013844
      dz2     :     0.076209  d :     0.432197
      dxz     :     0.107099
      dyz     :     0.085845
      dx2y2   :     0.084235
      dxy     :     0.078810
      f0      :     0.008258  f :     0.048987
      f+1     :     0.008646
      f-1     :     0.004978
      f+2     :     0.005196
      f-2     :     0.008446
      f+3     :     0.009078
      f-3     :     0.004385
  4 C s       :     2.779480  s :     2.779480
      pz      :     0.998735  p :     3.022991
      px      :     1.007094
      py      :     1.017162
      dz2     :     0.108970  d :     0.411727
      dxz     :     0.093119
      dyz     :     0.072075
      dx2y2   :     0.069664
      dxy     :     0.067899
      f0      :     0.008205  f :     0.046636
      f+1     :     0.007755
      f-1     :     0.007693
      f+2     :     0.007041
      f-2     :     0.008283
      f+3     :     0.002513
      f-3     :     0.005145
  5 H s       :     0.802415  s :     0.802415
      pz      :     0.021135  p :     0.070202
      px      :     0.023949
      py      :     0.025118
  6 H s       :     0.799859  s :     0.799859
      pz      :     0.024484  p :     0.067381
      px      :     0.015979
      py      :     0.026918
  7 H s       :     0.801286  s :     0.801286
      pz      :     0.016806  p :     0.062390
      px      :     0.028820
      py      :     0.016765
  8 H s       :     0.802479  s :     0.802479
      pz      :     0.013925  p :     0.063586
      px      :     0.013649
      py      :     0.036012
  9 H s       :     0.802508  s :     0.802508
      pz      :     0.015789  p :     0.065710
      px      :     0.029504
      py      :     0.020418
 10 H s       :     0.802616  s :     0.802616
      pz      :     0.020863  p :     0.066120
      px      :     0.015074
      py      :     0.030182
 11 H s       :     0.803600  s :     0.803600
      pz      :     0.016455  p :     0.062362
      px      :     0.015326
      py      :     0.030581
 12 H s       :     0.802556  s :     0.802556
      pz      :     0.024111  p :     0.060207
      px      :     0.017890
      py      :     0.018205
 13 H s       :     0.802883  s :     0.802883
      pz      :     0.013827  p :     0.063493
      px      :     0.014858
      py      :     0.034808
 14 H s       :     0.800910  s :     0.800910
      pz      :     0.015544  p :     0.065582
      px      :     0.029863
      py      :     0.020175
 15 C s       :     2.810539  s :     2.810539
      pz      :     1.029693  p :     3.027431
      px      :     1.011805
      py      :     0.985933
      dz2     :     0.090123  d :     0.365491
      dxz     :     0.046351
      dyz     :     0.064969
      dx2y2   :     0.085690
      dxy     :     0.078358
      f0      :     0.005116  f :     0.040057
      f+1     :     0.002655
      f-1     :     0.004397
      f+2     :     0.007050
      f-2     :     0.007402
      f+3     :     0.006842
      f-3     :     0.006595
 16 C s       :     2.804619  s :     2.804619
      pz      :     1.033921  p :     3.026795
      px      :     1.001790
      py      :     0.991084
      dz2     :     0.040943  d :     0.386647
      dxz     :     0.072554
      dyz     :     0.086844
      dx2y2   :     0.099714
      dxy     :     0.086592
      f0      :     0.003225  f :     0.040817
      f+1     :     0.005550
      f-1     :     0.005532
      f+2     :     0.005630
      f-2     :     0.003821
      f+3     :     0.007030
      f-3     :     0.010029
 17 C s       :     2.785293  s :     2.785293
      pz      :     1.037689  p :     3.036832
      px      :     1.003357
      py      :     0.995786
      dz2     :     0.045828  d :     0.394939
      dxz     :     0.083704
      dyz     :     0.082536
      dx2y2   :     0.094099
      dxy     :     0.088773
      f0      :     0.004093  f :     0.043504
      f+1     :     0.005025
      f-1     :     0.005476
      f+2     :     0.005646
      f-2     :     0.005460
      f+3     :     0.008814
      f-3     :     0.008990
 18 C s       :     2.782825  s :     2.782825
      pz      :     1.022368  p :     3.029488
      px      :     1.013291
      py      :     0.993829
      dz2     :     0.071216  d :     0.418968
      dxz     :     0.078209
      dyz     :     0.061898
      dx2y2   :     0.106202
      dxy     :     0.101443
      f0      :     0.007148  f :     0.047058
      f+1     :     0.003491
      f-1     :     0.003566
      f+2     :     0.006977
      f-2     :     0.006509
      f+3     :     0.011106
      f-3     :     0.008260
 19 C s       :     2.791737  s :     2.791737
      pz      :     1.009891  p :     3.020613
      px      :     1.013422
      py      :     0.997301
      dz2     :     0.056415  d :     0.424498
      dxz     :     0.086609
      dyz     :     0.089106
      dx2y2   :     0.101176
      dxy     :     0.091193
      f0      :     0.003987  f :     0.045885
      f+1     :     0.007675
      f-1     :     0.005247
      f+2     :     0.005842
      f-2     :     0.005762
      f+3     :     0.009876
      f-3     :     0.007496
 20 H s       :     0.808590  s :     0.808590
      pz      :     0.038733  p :     0.068361
      px      :     0.014704
      py      :     0.014924
 21 H s       :     0.798865  s :     0.798865
      pz      :     0.018850  p :     0.063911
      px      :     0.029997
      py      :     0.015064
 22 H s       :     0.806398  s :     0.806398
      pz      :     0.027680  p :     0.066078
      px      :     0.019880
      py      :     0.018517
 23 H s       :     0.800892  s :     0.800892
      pz      :     0.025390  p :     0.061026
      px      :     0.013431
      py      :     0.022204
 24 H s       :     0.804587  s :     0.804587
      pz      :     0.031723  p :     0.068367
      px      :     0.016679
      py      :     0.019965
 25 H s       :     0.806444  s :     0.806444
      pz      :     0.028835  p :     0.071866
      px      :     0.023803
      py      :     0.019228
 26 H s       :     0.799707  s :     0.799707
      pz      :     0.035945  p :     0.067614
      px      :     0.015855
      py      :     0.015813
 27 H s       :     0.802712  s :     0.802712
      pz      :     0.018705  p :     0.057665
      px      :     0.024375
      py      :     0.014585
 28 H s       :     0.802638  s :     0.802638
      pz      :     0.030134  p :     0.064078
      px      :     0.016892
      py      :     0.017052
 29 H s       :     0.798819  s :     0.798819
      pz      :     0.022011  p :     0.057891
      px      :     0.011675
      py      :     0.024206
 30 C s       :     2.778729  s :     2.778729
      pz      :     1.004026  p :     3.024477
      px      :     0.997940
      py      :     1.022510
      dz2     :     0.086822  d :     0.419409
      dxz     :     0.085637
      dyz     :     0.106023
      dx2y2   :     0.062681
      dxy     :     0.078246
      f0      :     0.009391  f :     0.045969
      f+1     :     0.007885
      f-1     :     0.005761
      f+2     :     0.006783
      f-2     :     0.005289
      f+3     :     0.005399
      f-3     :     0.005461
 31 C s       :     2.777178  s :     2.777178
      pz      :     1.006114  p :     3.026825
      px      :     0.995974
      py      :     1.024736
      dz2     :     0.086908  d :     0.407899
      dxz     :     0.106802
      dyz     :     0.058699
      dx2y2   :     0.091500
      dxy     :     0.063990
      f0      :     0.007246  f :     0.045960
      f+1     :     0.006640
      f-1     :     0.007709
      f+2     :     0.004179
      f-2     :     0.008714
      f+3     :     0.005585
      f-3     :     0.005886
 32 C s       :     2.781182  s :     2.781182
      pz      :     1.007153  p :     3.018373
      px      :     1.005757
      py      :     1.005462
      dz2     :     0.096990  d :     0.427851
      dxz     :     0.082245
      dyz     :     0.095214
      dx2y2   :     0.072708
      dxy     :     0.080694
      f0      :     0.008306  f :     0.049469
      f+1     :     0.009701
      f-1     :     0.005633
      f+2     :     0.008903
      f-2     :     0.006267
      f+3     :     0.004114
      f-3     :     0.006543
 33 C s       :     2.771958  s :     2.771958
      pz      :     1.006996  p :     3.026219
      px      :     0.995662
      py      :     1.023561
      dz2     :     0.093306  d :     0.424556
      dxz     :     0.085514
      dyz     :     0.068666
      dx2y2   :     0.086056
      dxy     :     0.091015
      f0      :     0.004835  f :     0.046916
      f+1     :     0.008203
      f-1     :     0.006983
      f+2     :     0.007312
      f-2     :     0.006058
      f+3     :     0.008769
      f-3     :     0.004756
 34 C s       :     2.781374  s :     2.781374
      pz      :     1.006151  p :     3.024835
      px      :     0.993241
      py      :     1.025443
      dz2     :     0.095946  d :     0.406177
      dxz     :     0.107411
      dyz     :     0.064121
      dx2y2   :     0.073293
      dxy     :     0.065406
      f0      :     0.008083  f :     0.045731
      f+1     :     0.008863
      f-1     :     0.007345
      f+2     :     0.004798
      f-2     :     0.007524
      f+3     :     0.003681
      f-3     :     0.005438
 35 H s       :     0.803704  s :     0.803704
      pz      :     0.016742  p :     0.066568
      px      :     0.027617
      py      :     0.022209
 36 H s       :     0.803516  s :     0.803516
      pz      :     0.024875  p :     0.062790
      px      :     0.013714
      py      :     0.024201
 37 H s       :     0.796169  s :     0.796169
      pz      :     0.022784  p :     0.057358
      px      :     0.019488
      py      :     0.015087
 38 H s       :     0.808661  s :     0.808661
      pz      :     0.018815  p :     0.078861
      px      :     0.018140
      py      :     0.041906
 39 H s       :     0.797954  s :     0.797954
      pz      :     0.012785  p :     0.060621
      px      :     0.027811
      py      :     0.020025
 40 H s       :     0.801273  s :     0.801273
      pz      :     0.017364  p :     0.057482
      px      :     0.012350
      py      :     0.027768
 41 H s       :     0.804755  s :     0.804755
      pz      :     0.016032  p :     0.063536
      px      :     0.017827
      py      :     0.029677
 42 H s       :     0.804533  s :     0.804533
      pz      :     0.033273  p :     0.072333
      px      :     0.017750
      py      :     0.021310
 43 H s       :     0.801135  s :     0.801135
      pz      :     0.015325  p :     0.067071
      px      :     0.015763
      py      :     0.035984
 44 H s       :     0.795225  s :     0.795225
      pz      :     0.016985  p :     0.062434
      px      :     0.027234
      py      :     0.018214
 45 C s       :     2.774971  s :     2.774971
      pz      :     1.016945  p :     3.018806
      px      :     0.994253
      py      :     1.007608
      dz2     :     0.108160  d :     0.411700
      dxz     :     0.070996
      dyz     :     0.047086
      dx2y2   :     0.085675
      dxy     :     0.099782
      f0      :     0.004789  f :     0.047979
      f+1     :     0.006371
      f-1     :     0.004494
      f+2     :     0.009028
      f-2     :     0.008803
      f+3     :     0.007919
      f-3     :     0.006576
 46 C s       :     2.768554  s :     2.768554
      pz      :     1.008075  p :     3.005557
      px      :     0.989429
      py      :     1.008053
      dz2     :     0.061659  d :     0.439208
      dxz     :     0.101693
      dyz     :     0.092486
      dx2y2   :     0.105384
      dxy     :     0.077986
      f0      :     0.005165  f :     0.050810
      f+1     :     0.008182
      f-1     :     0.007292
      f+2     :     0.007323
      f-2     :     0.005632
      f+3     :     0.008351
      f-3     :     0.008866
 47 C s       :     2.737992  s :     2.737992
      pz      :     1.008024  p :     3.031985
      px      :     1.002808
      py      :     1.021153
      dz2     :     0.079437  d :     0.468776
      dxz     :     0.093992
      dyz     :     0.081417
      dx2y2   :     0.101587
      dxy     :     0.112343
      f0      :     0.005722  f :     0.056731
      f+1     :     0.004615
      f-1     :     0.008122
      f+2     :     0.006593
      f-2     :     0.012082
      f+3     :     0.010511
      f-3     :     0.009085
 48 C s       :     2.764826  s :     2.764826
      pz      :     1.011744  p :     3.029885
      px      :     1.003919
      py      :     1.014222
      dz2     :     0.069396  d :     0.416187
      dxz     :     0.082908
      dyz     :     0.069917
      dx2y2   :     0.103727
      dxy     :     0.090239
      f0      :     0.006296  f :     0.048481
      f+1     :     0.006497
      f-1     :     0.003382
      f+2     :     0.006048
      f-2     :     0.007850
      f+3     :     0.011284
      f-3     :     0.007123
 49 C s       :     2.763431  s :     2.763431
      pz      :     1.031649  p :     3.031992
      px      :     0.987727
      py      :     1.012616
      dz2     :     0.048686  d :     0.407820
      dxz     :     0.095102
      dyz     :     0.082271
      dx2y2   :     0.082947
      dxy     :     0.098814
      f0      :     0.005058  f :     0.045375
      f+1     :     0.004748
      f-1     :     0.007342
      f+2     :     0.005519
      f-2     :     0.006344
      f+3     :     0.006918
      f-3     :     0.009446
 50 H s       :     0.804822  s :     0.804822
      pz      :     0.037538  p :     0.069269
      px      :     0.016308
      py      :     0.015423
 51 H s       :     0.797097  s :     0.797097
      pz      :     0.013967  p :     0.060722
      px      :     0.018835
      py      :     0.027920
 52 H s       :     0.803288  s :     0.803288
      pz      :     0.020546  p :     0.063178
      px      :     0.014094
      py      :     0.028538
 53 H s       :     0.800765  s :     0.800765
      pz      :     0.025026  p :     0.063773
      px      :     0.024953
      py      :     0.013794
 54 H s       :     0.795933  s :     0.795933
      pz      :     0.033670  p :     0.068009
      px      :     0.018407
      py      :     0.015931
 55 H s       :     0.789609  s :     0.789609
      pz      :     0.022845  p :     0.071186
      px      :     0.026799
      py      :     0.021542
 56 H s       :     0.800923  s :     0.800923
      pz      :     0.035742  p :     0.069040
      px      :     0.017658
      py      :     0.015641
 57 H s       :     0.802203  s :     0.802203
      pz      :     0.021562  p :     0.070037
      px      :     0.016592
      py      :     0.031883
 58 H s       :     0.803643  s :     0.803643
      pz      :     0.024009  p :     0.075087
      px      :     0.031621
      py      :     0.019457
 59 H s       :     0.801907  s :     0.801907
      pz      :     0.027781  p :     0.074509
      px      :     0.021998
      py      :     0.024730
 60 C s       :     2.780917  s :     2.780917
      pz      :     1.023272  p :     3.022785
      px      :     0.982090
      py      :     1.017422
      dz2     :     0.090592  d :     0.416370
      dxz     :     0.089719
      dyz     :     0.081840
      dx2y2   :     0.058189
      dxy     :     0.096030
      f0      :     0.007736  f :     0.046485
      f+1     :     0.009307
      f-1     :     0.005843
      f+2     :     0.007832
      f-2     :     0.004850
      f+3     :     0.006652
      f-3     :     0.004264
 61 C s       :     2.771091  s :     2.771091
      pz      :     1.010156  p :     3.024988
      px      :     1.001682
      py      :     1.013149
      dz2     :     0.093246  d :     0.426576
      dxz     :     0.101887
      dyz     :     0.078837
      dx2y2   :     0.060396
      dxy     :     0.092210
      f0      :     0.008477  f :     0.049390
      f+1     :     0.010116
      f-1     :     0.005876
      f+2     :     0.005849
      f-2     :     0.006430
      f+3     :     0.007545
      f-3     :     0.005098
 62 C s       :     2.775971  s :     2.775971
      pz      :     1.005143  p :     3.019272
      px      :     0.997742
      py      :     1.016387
      dz2     :     0.087597  d :     0.423373
      dxz     :     0.099105
      dyz     :     0.068318
      dx2y2   :     0.099648
      dxy     :     0.068704
      f0      :     0.005598  f :     0.047533
      f+1     :     0.009078
      f-1     :     0.005785
      f+2     :     0.006065
      f-2     :     0.007716
      f+3     :     0.004491
      f-3     :     0.008800
 63 C s       :     2.774353  s :     2.774353
      pz      :     1.007712  p :     3.020843
      px      :     0.995326
      py      :     1.017805
      dz2     :     0.083835  d :     0.426087
      dxz     :     0.099527
      dyz     :     0.092100
      dx2y2   :     0.066897
      dxy     :     0.083729
      f0      :     0.009929  f :     0.047928
      f+1     :     0.006600
      f-1     :     0.004581
      f+2     :     0.008355
      f-2     :     0.007399
      f+3     :     0.005364
      f-3     :     0.005701
 64 C s       :     2.789480  s :     2.789480
      pz      :     1.009536  p :     3.024670
      px      :     0.993596
      py      :     1.021538
      dz2     :     0.100543  d :     0.405607
      dxz     :     0.080107
      dyz     :     0.042049
      dx2y2   :     0.112670
      dxy     :     0.070239
      f0      :     0.004806  f :     0.045223
      f+1     :     0.005986
      f-1     :     0.006480
      f+2     :     0.008087
      f-2     :     0.006034
      f+3     :     0.005462
      f-3     :     0.008368
 65 H s       :     0.800956  s :     0.800956
      pz      :     0.026137  p :     0.073839
      px      :     0.018897
      py      :     0.028805
 66 H s       :     0.802598  s :     0.802598
      pz      :     0.012097  p :     0.056849
      px      :     0.020238
      py      :     0.024514
 67 H s       :     0.806535  s :     0.806535
      pz      :     0.025097  p :     0.068915
      px      :     0.021518
      py      :     0.022300
 68 H s       :     0.794599  s :     0.794599
      pz      :     0.013724  p :     0.063529
      px      :     0.017780
      py      :     0.032025
 69 H s       :     0.805335  s :     0.805335
      pz      :     0.031649  p :     0.069827
      px      :     0.016982
      py      :     0.021196
 70 H s       :     0.802807  s :     0.802807
      pz      :     0.013900  p :     0.060488
      px      :     0.012961
      py      :     0.033627
 71 H s       :     0.796819  s :     0.796819
      pz      :     0.016004  p :     0.058219
      px      :     0.024117
      py      :     0.018098
 72 H s       :     0.802239  s :     0.802239
      pz      :     0.020518  p :     0.069593
      px      :     0.019028
      py      :     0.030047
 73 H s       :     0.799305  s :     0.799305
      pz      :     0.013779  p :     0.066198
      px      :     0.014156
      py      :     0.038264
 74 H s       :     0.800683  s :     0.800683
      pz      :     0.032246  p :     0.060620
      px      :     0.014333
      py      :     0.014041
 75 C s       :     2.795069  s :     2.795069
      pz      :     1.003856  p :     3.018570
      px      :     0.995777
      py      :     1.018938
      dz2     :     0.075692  d :     0.387448
      dxz     :     0.105455
      dyz     :     0.061245
      dx2y2   :     0.087156
      dxy     :     0.057900
      f0      :     0.007477  f :     0.042760
      f+1     :     0.007856
      f-1     :     0.004473
      f+2     :     0.005716
      f-2     :     0.006083
      f+3     :     0.004546
      f-3     :     0.006609
 76 C s       :     2.781071  s :     2.781071
      pz      :     1.011712  p :     3.036565
      px      :     0.994042
      py      :     1.030811
      dz2     :     0.087439  d :     0.408335
      dxz     :     0.100070
      dyz     :     0.059676
      dx2y2   :     0.071164
      dxy     :     0.089987
      f0      :     0.005951  f :     0.043777
      f+1     :     0.007967
      f-1     :     0.005901
      f+2     :     0.006183
      f-2     :     0.005545
      f+3     :     0.007071
      f-3     :     0.005159
 77 C s       :     2.785631  s :     2.785631
      pz      :     1.005469  p :     3.016563
      px      :     0.996204
      py      :     1.014890
      dz2     :     0.076636  d :     0.417430
      dxz     :     0.095745
      dyz     :     0.092805
      dx2y2   :     0.085259
      dxy     :     0.066986
      f0      :     0.009006  f :     0.045570
      f+1     :     0.007321
      f-1     :     0.005399
      f+2     :     0.006504
      f-2     :     0.005482
      f+3     :     0.004308
      f-3     :     0.007549
 78 C s       :     2.769938  s :     2.769938
      pz      :     1.005303  p :     3.028454
      px      :     0.999153
      py      :     1.023998
      dz2     :     0.092999  d :     0.422408
      dxz     :     0.085952
      dyz     :     0.095105
      dx2y2   :     0.077081
      dxy     :     0.071272
      f0      :     0.008014  f :     0.047851
      f+1     :     0.009494
      f-1     :     0.005636
      f+2     :     0.008861
      f-2     :     0.005900
      f+3     :     0.003934
      f-3     :     0.006013
 79 C s       :     2.770470  s :     2.770470
      pz      :     1.003689  p :     3.030761
      px      :     0.988626
      py      :     1.038447
      dz2     :     0.115302  d :     0.415319
      dxz     :     0.078099
      dyz     :     0.037033
      dx2y2   :     0.108976
      dxy     :     0.075908
      f0      :     0.005079  f :     0.045227
      f+1     :     0.006771
      f-1     :     0.004980
      f+2     :     0.007717
      f-2     :     0.006757
      f+3     :     0.006523
      f-3     :     0.007400
 80 H s       :     0.803207  s :     0.803207
      pz      :     0.014881  p :     0.060901
      px      :     0.013222
      py      :     0.032798
 81 H s       :     0.808089  s :     0.808089
      pz      :     0.026280  p :     0.069228
      px      :     0.026633
      py      :     0.016315
 82 H s       :     0.796166  s :     0.796166
      pz      :     0.015047  p :     0.066919
      px      :     0.019538
      py      :     0.032334
 83 H s       :     0.806277  s :     0.806277
      pz      :     0.030010  p :     0.071735
      px      :     0.020913
      py      :     0.020812
 84 H s       :     0.801364  s :     0.801364
      pz      :     0.016325  p :     0.064990
      px      :     0.015017
      py      :     0.033647
 85 H s       :     0.798595  s :     0.798595
      pz      :     0.021995  p :     0.057042
      px      :     0.013128
      py      :     0.021918
 86 H s       :     0.802346  s :     0.802346
      pz      :     0.020332  p :     0.064874
      px      :     0.015359
      py      :     0.029184
 87 H s       :     0.799175  s :     0.799175
      pz      :     0.014964  p :     0.066385
      px      :     0.030905
      py      :     0.020515
 88 H s       :     0.806760  s :     0.806760
      pz      :     0.036157  p :     0.066577
      px      :     0.014262
      py      :     0.016158
 89 H s       :     0.796689  s :     0.796689
      pz      :     0.019879  p :     0.079327
      px      :     0.020874
      py      :     0.038574


                      *****************************
                      * 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      6.1960     6.0000    -0.1960     4.0020     3.6917     0.3103
  1 C      6.2687     6.0000    -0.2687     3.9839     3.6603     0.3236
  2 C      6.1926     6.0000    -0.1926     3.9528     3.6376     0.3152
  3 C      6.2317     6.0000    -0.2317     3.9858     3.6704     0.3153
  4 C      6.2124     6.0000    -0.2124     3.9946     3.6816     0.3130
  5 H      0.8841     1.0000     0.1159     0.9798     0.9309     0.0489
  6 H      0.8868     1.0000     0.1132     0.9775     0.9274     0.0501
  7 H      0.8868     1.0000     0.1132     0.9768     0.9237     0.0531
  8 H      0.8805     1.0000     0.1195     0.9795     0.9265     0.0530
  9 H      0.8894     1.0000     0.1106     0.9757     0.9245     0.0512
 10 H      0.9026     1.0000     0.0974     0.9772     0.9247     0.0526
 11 H      0.8902     1.0000     0.1098     0.9751     0.9234     0.0517
 12 H      0.8925     1.0000     0.1075     0.9748     0.9222     0.0526
 13 H      0.8888     1.0000     0.1112     0.9787     0.9277     0.0509
 14 H      0.8927     1.0000     0.1073     0.9774     0.9266     0.0508
 15 C      6.2048     6.0000    -0.2048     3.9846     3.6594     0.3251
 16 C      6.2294     6.0000    -0.2294     3.9823     3.6562     0.3261
 17 C      6.2201     6.0000    -0.2201     3.9537     3.6338     0.3199
 18 C      6.2212     6.0000    -0.2212     3.9765     3.6583     0.3181
 19 C      6.2360     6.0000    -0.2360     3.9760     3.6528     0.3232
 20 H      0.8788     1.0000     0.1212     0.9775     0.9288     0.0487
 21 H      0.8898     1.0000     0.1102     0.9836     0.9316     0.0520
 22 H      0.8790     1.0000     0.1210     0.9758     0.9254     0.0504
 23 H      0.8920     1.0000     0.1080     0.9802     0.9260     0.0542
 24 H      0.8962     1.0000     0.1038     0.9810     0.9306     0.0504
 25 H      0.8967     1.0000     0.1033     0.9910     0.9402     0.0508
 26 H      0.8914     1.0000     0.1086     0.9800     0.9299     0.0501
 27 H      0.8870     1.0000     0.1130     0.9768     0.9232     0.0536
 28 H      0.8881     1.0000     0.1119     0.9749     0.9233     0.0516
 29 H      0.8886     1.0000     0.1114     0.9753     0.9202     0.0552
 30 C      6.2697     6.0000    -0.2697     4.0237     3.7015     0.3222
 31 C      6.1733     6.0000    -0.1733     3.9696     3.6543     0.3153
 32 C      6.2369     6.0000    -0.2369     4.0006     3.6805     0.3201
 33 C      6.2288     6.0000    -0.2288     3.9858     3.6670     0.3188
 34 C      6.1548     6.0000    -0.1548     3.9300     3.6145     0.3155
 35 H      0.8957     1.0000     0.1043     0.9780     0.9253     0.0528
 36 H      0.8804     1.0000     0.1196     0.9708     0.9191     0.0517
 37 H      0.8949     1.0000     0.1051     0.9760     0.9216     0.0545
 38 H      0.8977     1.0000     0.1023     0.9941     0.9458     0.0482
 39 H      0.8878     1.0000     0.1122     0.9729     0.9203     0.0526
 40 H      0.8862     1.0000     0.1138     0.9792     0.9263     0.0530
 41 H      0.8861     1.0000     0.1139     0.9704     0.9192     0.0512
 42 H      0.8917     1.0000     0.1083     0.9745     0.9230     0.0515
 43 H      0.8919     1.0000     0.1081     0.9810     0.9306     0.0504
 44 H      0.9221     1.0000     0.0779     1.0181     0.9606     0.0574
 45 C      6.1890     6.0000    -0.1890     4.0201     3.7082     0.3119
 46 C      6.2108     6.0000    -0.2108     3.9958     3.6802     0.3157
 47 C      6.1874     6.0000    -0.1874     3.9589     3.6520     0.3069
 48 C      6.2813     6.0000    -0.2813     4.0058     3.6869     0.3189
 49 C      6.2318     6.0000    -0.2318     3.9889     3.6743     0.3145
 50 H      0.8874     1.0000     0.1126     0.9793     0.9307     0.0486
 51 H      0.8970     1.0000     0.1030     0.9818     0.9292     0.0526
 52 H      0.8940     1.0000     0.1060     0.9774     0.9257     0.0517
 53 H      0.8986     1.0000     0.1014     0.9829     0.9313     0.0516
 54 H      0.8883     1.0000     0.1117     0.9804     0.9310     0.0494
 55 H      0.9035     1.0000     0.0965     0.9797     0.9295     0.0502
 56 H      0.8826     1.0000     0.1174     0.9782     0.9279     0.0503
 57 H      0.8739     1.0000     0.1261     0.9670     0.9192     0.0478
 58 H      0.8791     1.0000     0.1209     0.9767     0.9288     0.0479
 59 H      0.8938     1.0000     0.1062     0.9802     0.9306     0.0496
 60 C      6.2417     6.0000    -0.2417     3.9946     3.6755     0.3190
 61 C      6.2036     6.0000    -0.2036     3.9775     3.6653     0.3122
 62 C      6.2370     6.0000    -0.2370     3.9773     3.6614     0.3160
 63 C      6.2100     6.0000    -0.2100     4.0120     3.6993     0.3127
 64 C      6.1827     6.0000    -0.1827     3.9517     3.6317     0.3201
 65 H      0.8856     1.0000     0.1144     0.9776     0.9294     0.0482
 66 H      0.8946     1.0000     0.1054     0.9799     0.9254     0.0545
 67 H      0.8844     1.0000     0.1156     0.9782     0.9298     0.0484
 68 H      0.8994     1.0000     0.1006     0.9774     0.9247     0.0527
 69 H      0.8887     1.0000     0.1113     0.9777     0.9283     0.0493
 70 H      0.8929     1.0000     0.1071     0.9761     0.9233     0.0528
 71 H      0.8951     1.0000     0.1049     0.9764     0.9224     0.0541
 72 H      0.8809     1.0000     0.1191     0.9773     0.9290     0.0483
 73 H      0.9166     1.0000     0.0834     1.0016     0.9478     0.0538
 74 H      0.8920     1.0000     0.1080     0.9814     0.9284     0.0530
 75 C      6.2252     6.0000    -0.2252     4.0004     3.6768     0.3235
 76 C      6.2241     6.0000    -0.2241     3.9681     3.6485     0.3196
 77 C      6.2283     6.0000    -0.2283     4.0276     3.7066     0.3210
 78 C      6.1896     6.0000    -0.1896     4.0082     3.6971     0.3111
 79 C      6.2375     6.0000    -0.2375     3.9754     3.6598     0.3155
 80 H      0.8986     1.0000     0.1014     0.9763     0.9234     0.0529
 81 H      0.8735     1.0000     0.1265     0.9759     0.9272     0.0487
 82 H      0.9074     1.0000     0.0926     0.9852     0.9307     0.0545
 83 H      0.8796     1.0000     0.1204     0.9742     0.9254     0.0488
 84 H      0.8974     1.0000     0.1026     0.9767     0.9240     0.0527
 85 H      0.8885     1.0000     0.1115     0.9753     0.9217     0.0536
 86 H      0.8888     1.0000     0.1112     0.9761     0.9255     0.0506
 87 H      0.8885     1.0000     0.1115     0.9778     0.9276     0.0502
 88 H      0.8852     1.0000     0.1148     0.9768     0.9266     0.0502
 89 H      0.8915     1.0000     0.1085     0.9745     0.9257     0.0488

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9127 B(  0-C ,  4-C ) :   0.9248 B(  0-C ,  5-H ) :   0.9431 
B(  0-C ,  6-H ) :   0.9420 B(  1-C ,  2-C ) :   0.9058 B(  1-C ,  7-H ) :   0.9340 
B(  1-C ,  8-H ) :   0.9321 B(  2-C ,  3-C ) :   0.9133 B(  2-C ,  9-H ) :   0.9382 
B(  2-C , 10-H ) :   0.9396 B(  3-C ,  4-C ) :   0.9168 B(  3-C , 11-H ) :   0.9368 
B(  3-C , 12-H ) :   0.9423 B(  4-C , 13-H ) :   0.9352 B(  4-C , 14-H ) :   0.9409 
B( 15-C , 16-C ) :   0.9243 B( 15-C , 19-C ) :   0.9039 B( 15-C , 20-H ) :   0.9343 
B( 15-C , 21-H ) :   0.9333 B( 16-C , 17-C ) :   0.8975 B( 16-C , 22-H ) :   0.9353 
B( 16-C , 23-H ) :   0.9386 B( 17-C , 18-C ) :   0.8988 B( 17-C , 24-H ) :   0.9429 
B( 17-C , 25-H ) :   0.9419 B( 18-C , 19-C ) :   0.9288 B( 18-C , 26-H ) :   0.9452 
B( 18-C , 27-H ) :   0.9244 B( 19-C , 28-H ) :   0.9426 B( 19-C , 29-H ) :   0.9288 
B( 30-C , 31-C ) :   0.9165 B( 30-C , 34-C ) :   0.9237 B( 30-C , 35-H ) :   0.9393 
B( 30-C , 36-H ) :   0.9340 B( 31-C , 32-C ) :   0.9242 B( 31-C , 37-H ) :   0.9262 
B( 31-C , 38-H ) :   0.9489 B( 32-C , 33-C ) :   0.9168 B( 32-C , 39-H ) :   0.9306 
B( 32-C , 40-H ) :   0.9354 B( 33-C , 34-C ) :   0.8938 B( 33-C , 41-H ) :   0.9361 
B( 33-C , 42-H ) :   0.9462 B( 34-C , 43-H ) :   0.9339 B( 34-C , 44-H ) :   0.9319 
B( 45-C , 46-C ) :   0.9363 B( 45-C , 49-C ) :   0.9349 B( 45-C , 50-H ) :   0.9414 
B( 45-C , 51-H ) :   0.9361 B( 46-C , 47-C ) :   0.9042 B( 46-C , 52-H ) :   0.9345 
B( 46-C , 53-H ) :   0.9497 B( 47-C , 48-C ) :   0.9145 B( 47-C , 54-H ) :   0.9326 
B( 47-C , 55-H ) :   0.9468 B( 48-C , 49-C ) :   0.8927 B( 48-C , 56-H ) :   0.9410 
B( 48-C , 57-H ) :   0.9445 B( 49-C , 58-H ) :   0.9417 B( 49-C , 59-H ) :   0.9464 
B( 60-C , 61-C ) :   0.9293 B( 60-C , 64-C ) :   0.8998 B( 60-C , 65-H ) :   0.9473 
B( 60-C , 66-H ) :   0.9265 B( 61-C , 62-C ) :   0.8987 B( 61-C , 67-H ) :   0.9370 
B( 61-C , 68-H ) :   0.9456 B( 62-C , 63-C ) :   0.9264 B( 62-C , 69-H ) :   0.9407 
B( 62-C , 70-H ) :   0.9406 B( 63-C , 64-C ) :   0.9247 B( 63-C , 71-H ) :   0.9301 
B( 63-C , 72-H ) :   0.9423 B( 64-C , 73-H ) :   0.9334 B( 64-C , 74-H ) :   0.9301 
B( 75-C , 76-C ) :   0.9107 B( 75-C , 79-C ) :   0.9027 B( 75-C , 80-H ) :   0.9471 
B( 75-C , 81-H ) :   0.9324 B( 76-C , 77-C ) :   0.9175 B( 76-C , 82-H ) :   0.9308 
B( 76-C , 83-H ) :   0.9467 B( 77-C , 78-C ) :   0.9438 B( 77-C , 84-H ) :   0.9304 
B( 77-C , 85-H ) :   0.9285 B( 78-C , 79-C ) :   0.9213 B( 78-C , 86-H ) :   0.9322 
B( 78-C , 87-H ) :   0.9379 B( 79-C , 88-H ) :   0.9361 B( 79-C , 89-H ) :   0.9555 



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

Total time                : 1817.299 sec
Integral trafo            :   17.834 sec (  1.0%)
FC preparation            :   39.407 sec (  2.2%)
I/O of integrals          :    0.575 sec (  0.0%)
K(i,j) Operators          :  102.048 sec (  5.6%)
T(i,j) pair energies      :    9.508 sec (  0.5%)
V-calculation             :    0.123 sec (  0.0%)
V**(-1/2)                 :    0.851 sec (  0.0%)
Gamma(ia|P)               :   93.423 sec (  5.1%)
Gamma-Trafo               :    6.781 sec (  0.4%)
D(virtual)                :    2.781 sec (  0.2%)
D(internal)               :  240.769 sec ( 13.2%)
W(virtual)                :    5.566 sec (  0.3%)
W(internal)               :  509.337 sec ( 28.0%)
L(virtual)                :   98.089 sec (  5.4%)
L(internal)               :    3.466 sec (  0.2%)
G(D)                      :   22.870 sec (  1.3%)
G(Z)                      :   23.861 sec (  1.3%)
Z-Vector Solution         :   58.133 sec (  3.2%)
3-Index Derivative        :  123.233 sec (  6.8%)
2-Index Derivative        :    1.203 sec (  0.1%)
Separable Gradient (RIJ)  :   24.864 sec (  1.4%)
Separable Gradient (COSX) :  185.959 sec ( 10.2%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.272843236 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.01338924   0.00756267   0.00598580
  1:  -0.02066689  -0.00649542   0.00423134
  2:  -0.00925939  -0.01017254   0.01775642
  3:   0.00843977   0.01136573   0.02363209
  4:   0.00206084  -0.00091330  -0.00256539
  5:   0.00931584  -0.01516674  -0.00850418
  6:  -0.00245122   0.00637428  -0.00534173
  7:   0.01830631   0.00592428   0.00030941
  8:   0.01667898   0.01005030   0.00013240
  9:  -0.00377335  -0.00022641  -0.00491016
 10:  -0.00315134  -0.00171156  -0.00757484
 11:   0.00386767  -0.00817608  -0.00454365
 12:  -0.00801957   0.01035534  -0.01179633
 13:  -0.00126410  -0.00777082  -0.00098377
 14:   0.00380533   0.00116129  -0.00620765
 15:   0.02875985   0.01855376  -0.06055238
 16:   0.00764774   0.00781691   0.03328953
 17:  -0.02191499  -0.03081261  -0.01165493
 18:   0.03371120   0.01185911   0.02407062
 19:  -0.03804951  -0.03152897   0.03682886
 20:  -0.00400219   0.00089473   0.00369395
 21:   0.00199389   0.01035351   0.02028955
 22:   0.00092502  -0.00502585   0.00110189
 23:  -0.01427327  -0.01212071  -0.01409957
 24:  -0.00079895   0.00871297  -0.00687147
 25:   0.00778898   0.00388001   0.01602721
 26:   0.00465595  -0.00847547  -0.00695630
 27:  -0.02050531   0.01143816  -0.01496407
 28:  -0.00244369   0.00098367   0.00813688
 29:   0.01657545   0.01283397  -0.02867829
 30:  -0.00138097   0.01879516  -0.01966207
 31:   0.02801105  -0.06673618  -0.02649824
 32:   0.01839171   0.00090979   0.01762832
 33:  -0.02017820  -0.02221223   0.01056844
 34:   0.00127669  -0.00060441   0.01108776
 35:  -0.00158782   0.00899835   0.00235907
 36:   0.00831814  -0.00011280   0.01607357
 37:  -0.01549771   0.02040380   0.01520169
 38:  -0.00983467   0.04000441  -0.01254636
 39:  -0.00867892   0.02128032  -0.00927318
 40:  -0.00385859  -0.02417126  -0.01523815
 41:  -0.00662830   0.00164797  -0.00835580
 42:  -0.00743287   0.01115121   0.02489200
 43:  -0.00052381  -0.00617999   0.00641255
 44:   0.02284450  -0.00706236  -0.01084985
 45:  -0.00024329   0.02132704  -0.03836475
 46:  -0.00795857   0.04027592   0.01893232
 47:   0.02651548  -0.00240403   0.00003450
 48:  -0.04480103   0.02690954   0.00266559
 49:   0.03452406  -0.02596462   0.00246792
 50:  -0.00633899  -0.00149032   0.01556822
 51:   0.00900685  -0.01024046   0.01686780
 52:   0.00645578  -0.00445384   0.00433612
 53:   0.00046173   0.01156440  -0.00580962
 54:   0.00051292   0.00315573  -0.01397456
 55:   0.02274622  -0.02119498   0.00527163
 56:  -0.01047760  -0.01007564  -0.00905571
 57:  -0.00099701  -0.01724109   0.00646437
 58:  -0.01871219   0.01639389  -0.03478254
 59:  -0.00963109  -0.02476920   0.03013654
 60:  -0.00873584   0.04564819   0.01317096
 61:   0.01412030  -0.03577703   0.00169274
 62:  -0.00180979  -0.02441124   0.00107331
 63:   0.02427374   0.03763995   0.02935371
 64:  -0.02777252  -0.00255494  -0.02358185
 65:  -0.01082915  -0.01741972  -0.02927736
 66:   0.02320733  -0.01999898  -0.00986832
 67:  -0.00734589   0.00885648   0.00816291
 68:  -0.01424832   0.01460262  -0.00146248
 69:   0.00379199   0.01193137   0.01406724
 70:   0.00963318   0.01596404  -0.00601748
 71:  -0.01200884  -0.01802928  -0.01099532
 72:   0.00550895  -0.01472419  -0.00812024
 73:   0.00662935  -0.01431810   0.00417409
 74:  -0.00632787   0.01048744   0.01609572
 75:  -0.03776186   0.01592600   0.01630306
 76:   0.00822336  -0.02428206  -0.03217107
 77:   0.00508160  -0.00003688   0.02445178
 78:   0.00926441   0.01186866  -0.00728652
 79:   0.01784440  -0.01414624  -0.01066631
 80:   0.00199799  -0.01688349  -0.00769788
 81:   0.01035977  -0.01210860   0.00270902
 82:  -0.01338556   0.00260258  -0.00329739
 83:   0.00540960   0.01476447   0.01895971
 84:   0.00192444   0.00516046   0.00967406
 85:   0.00061257  -0.02092238  -0.02301259
 86:   0.00806687  -0.00818435   0.01082917
 87:  -0.00309865   0.00541058   0.00099439
 88:   0.00929785  -0.00735573  -0.00319598
 89:  -0.02660218   0.05062503   0.00311058

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.276775
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.9 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.272843236035
-------------------------   --------------------


                            ***************************************
                            *     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  = (37.716010, 31.880178 32.787363)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.02008      -0.10337       0.44983
Nuclear contribution   :      0.04017       0.08837      -0.44987
                        -----------------------------------------
Total Dipole Moment    :      0.02008      -0.01500      -0.00004
                        -----------------------------------------
Magnitude (a.u.)       :      0.02507
Magnitude (Debye)      :      0.06372



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003547     0.002438     0.001788 
Rotational constants in MHz :   106.334485    73.095040    53.593328 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.012241    -0.004703     0.021365 
x,y,z [Debye]:    -0.031115    -0.011954     0.054305 

 

                         *** 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  = (37.716010, 31.880178 32.787363)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.02065      -0.10399       0.44880
Nuclear contribution   :      0.04017       0.08837      -0.44987
                        -----------------------------------------
Total Dipole Moment    :      0.01952      -0.01562      -0.00107
                        -----------------------------------------
Magnitude (a.u.)       :      0.02502
Magnitude (Debye)      :      0.06360



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003547     0.002438     0.001788 
Rotational constants in MHz :   106.334485    73.095040    53.593328 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.011047    -0.004787     0.021934 
x,y,z [Debye]:    -0.028079    -0.012166     0.055752 

 

                           *** 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  = (37.716010, 31.880178 32.787363)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.02614      -0.10954       0.43577
Nuclear contribution   :      0.04017       0.08837      -0.44987
                        -----------------------------------------
Total Dipole Moment    :      0.01403      -0.02117      -0.01410
                        -----------------------------------------
Magnitude (a.u.)       :      0.02905
Magnitude (Debye)      :      0.07383



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003547     0.002438     0.001788 
Rotational constants in MHz :   106.334485    73.095040    53.593328 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.002480    -0.003501     0.028727 
x,y,z [Debye]:     0.006303    -0.008898     0.073019 

 

Timings for individual modules:

Sum of individual times         ...     2072.439 sec (=  34.541 min)
GTO integral calculation        ...        5.671 sec (=   0.095 min)   0.3 %
SCF iterations                  ...      245.555 sec (=   4.093 min)  11.8 %
MP2 module                      ...     1821.213 sec (=  30.354 min)  87.9 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 38 seconds 967 msec
