
                                 *****************
                                 * 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  22.86  22.27  23.67  #1
| 14>   C  22.44  21.4  24.82  #2
| 15>   C  21.51  20.34  24.17  #3
| 16>   C  21.89  20.22  22.65  #4
| 17>   C  22.93  21.37  22.43  #5
| 18>   H  23.78  22.82  23.95  #6
| 19>   H  22.05  22.99  23.56  #7
| 20>   H  21.94  21.99  25.59  #8
| 21>   H  23.33  20.95  25.3  #9
| 22>   H  20.48  20.53  24.39  #10
| 23>   H  21.77  19.41  24.66  #11
| 24>   H  21.03  20.36  22.03  #12
| 25>   H  22.39  19.31  22.54  #13
| 26>   H  22.56  21.99  21.67  #14
| 27>   H  23.93  21.05  22.2  #15
| 28>   C  17.36  18.2  24.18  #16
| 29>   C  16.05  17.85  23.39  #17
| 30>   C  15.81  19  22.43  #18
| 31>   C  16.87  20.07  22.7  #19
| 32>   C  17.96  19.47  23.53  #20
| 33>   H  18.03  17.41  23.9  #21
| 34>   H  17.15  18.22  25.25  #22
| 35>   H  15.27  17.65  24.14  #23
| 36>   H  16.22  16.88  22.86  #24
| 37>   H  14.78  19.5  22.51  #25
| 38>   H  15.87  18.57  21.43  #26
| 39>   H  16.46  20.86  23.32  #27
| 40>   H  17.11  20.49  21.72  #28
| 41>   H  18.22  20.17  24.35  #29
| 42>   H  18.79  19.29  22.92  #30
| 43>   C  20.29  16.05  22.91  #31
| 44>   C  20.43  16.76  21.6  #32
| 45>   C  19.67  15.95  20.55  #33
| 46>   C  18.84  14.93  21.33  #34
| 47>   C  19.31  14.86  22.78  #35
| 48>   H  19.99  16.73  23.62  #36
| 49>   H  21.33  15.71  23.18  #37
| 50>   H  21.48  16.77  21.38  #38
| 51>   H  20.01  17.82  21.65  #39
| 52>   H  20.29  15.42  19.75  #40
| 53>   H  18.97  16.56  19.93  #41
| 54>   H  18.89  13.95  20.9  #42
| 55>   H  17.78  15.26  21.09  #43
| 56>   H  19.68  13.88  23.03  #44
| 57>   H  18.45  15.1  23.43  #45
| 58>   C  12.87  20.93  18.26  #46
| 59>   C  13.35  22.35  18.44  #47
| 60>   C  14.72  22.31  19.21  #48
| 61>   C  14.62  20.94  19.97  #49
| 62>   C  13.46  20.08  19.43  #50
| 63>   H  13.12  20.57  17.29  #51
| 64>   H  11.77  20.81  18.39  #52
| 65>   H  12.65  22.97  18.99  #53
| 66>   H  13.55  22.92  17.48  #54
| 67>   H  14.81  23.14  19.92  #55
| 68>   H  15.68  22.38  18.71  #56
| 69>   H  14.61  20.97  21.09  #57
| 70>   H  15.61  20.41  19.81  #58
| 71>   H  12.63  19.86  20.18  #59
| 72>   H  13.85  19.09  19.06  #60
| 73>   C  14.19  14.65  25.16  #61
| 74>   C  13.14  14.31  24.07  #62
| 75>   C  13.86  13.28  23.13  #63
| 76>   C  15.38  13.13  23.6  #64
| 77>   C  15.53  13.96  24.84  #65
| 78>   H  13.9  14.29  26.14  #66
| 79>   H  14.45  15.75  25.23  #67
| 80>   H  12.85  15.21  23.64  #68
| 81>   H  12.25  13.96  24.5  #69
| 82>   H  13.83  13.6  22.07  #70
| 83>   H  13.33  12.3  23.2  #71
| 84>   H  16.16  13.19  22.77  #72
| 85>   H  15.61  12.09  24.11  #73
| 86>   H  16.31  14.76  24.68  #74
| 87>   H  15.97  13.33  25.62  #75
| 88>   C  13.72  20.42  27.43  #76
| 89>   C  13.31  20.7  25.94  #77
| 90>   C  14.67  20.75  25.18  #78
| 91>   C  15.87  20.65  26.21  #79
| 92>   C  15.23  20.42  27.65  #80
| 93>   H  13.34  19.39  27.72  #81
| 94>   H  13.28  21.08  28.11  #82
| 95>   H  12.71  21.58  25.7  #83
| 96>   H  12.76  19.89  25.51  #84
| 97>   H  14.77  21.64  24.57  #85
| 98>   H  14.69  19.9  24.52  #86
| 99>   H  16.36  21.6  26.21  #87
|100>   H  16.67  19.94  25.91  #88
|101>   H  15.53  21.22  28.36  #89
|102>   H  15.54  19.46  27.98  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     22.860000   22.270000   23.670000
  C     22.440000   21.400000   24.820000
  C     21.510000   20.340000   24.170000
  C     21.890000   20.220000   22.650000
  C     22.930000   21.370000   22.430000
  H     23.780000   22.820000   23.950000
  H     22.050000   22.990000   23.560000
  H     21.940000   21.990000   25.590000
  H     23.330000   20.950000   25.300000
  H     20.480000   20.530000   24.390000
  H     21.770000   19.410000   24.660000
  H     21.030000   20.360000   22.030000
  H     22.390000   19.310000   22.540000
  H     22.560000   21.990000   21.670000
  H     23.930000   21.050000   22.200000
  C     17.360000   18.200000   24.180000
  C     16.050000   17.850000   23.390000
  C     15.810000   19.000000   22.430000
  C     16.870000   20.070000   22.700000
  C     17.960000   19.470000   23.530000
  H     18.030000   17.410000   23.900000
  H     17.150000   18.220000   25.250000
  H     15.270000   17.650000   24.140000
  H     16.220000   16.880000   22.860000
  H     14.780000   19.500000   22.510000
  H     15.870000   18.570000   21.430000
  H     16.460000   20.860000   23.320000
  H     17.110000   20.490000   21.720000
  H     18.220000   20.170000   24.350000
  H     18.790000   19.290000   22.920000
  C     20.290000   16.050000   22.910000
  C     20.430000   16.760000   21.600000
  C     19.670000   15.950000   20.550000
  C     18.840000   14.930000   21.330000
  C     19.310000   14.860000   22.780000
  H     19.990000   16.730000   23.620000
  H     21.330000   15.710000   23.180000
  H     21.480000   16.770000   21.380000
  H     20.010000   17.820000   21.650000
  H     20.290000   15.420000   19.750000
  H     18.970000   16.560000   19.930000
  H     18.890000   13.950000   20.900000
  H     17.780000   15.260000   21.090000
  H     19.680000   13.880000   23.030000
  H     18.450000   15.100000   23.430000
  C     12.870000   20.930000   18.260000
  C     13.350000   22.350000   18.440000
  C     14.720000   22.310000   19.210000
  C     14.620000   20.940000   19.970000
  C     13.460000   20.080000   19.430000
  H     13.120000   20.570000   17.290000
  H     11.770000   20.810000   18.390000
  H     12.650000   22.970000   18.990000
  H     13.550000   22.920000   17.480000
  H     14.810000   23.140000   19.920000
  H     15.680000   22.380000   18.710000
  H     14.610000   20.970000   21.090000
  H     15.610000   20.410000   19.810000
  H     12.630000   19.860000   20.180000
  H     13.850000   19.090000   19.060000
  C     14.190000   14.650000   25.160000
  C     13.140000   14.310000   24.070000
  C     13.860000   13.280000   23.130000
  C     15.380000   13.130000   23.600000
  C     15.530000   13.960000   24.840000
  H     13.900000   14.290000   26.140000
  H     14.450000   15.750000   25.230000
  H     12.850000   15.210000   23.640000
  H     12.250000   13.960000   24.500000
  H     13.830000   13.600000   22.070000
  H     13.330000   12.300000   23.200000
  H     16.160000   13.190000   22.770000
  H     15.610000   12.090000   24.110000
  H     16.310000   14.760000   24.680000
  H     15.970000   13.330000   25.620000
  C     13.720000   20.420000   27.430000
  C     13.310000   20.700000   25.940000
  C     14.670000   20.750000   25.180000
  C     15.870000   20.650000   26.210000
  C     15.230000   20.420000   27.650000
  H     13.340000   19.390000   27.720000
  H     13.280000   21.080000   28.110000
  H     12.710000   21.580000   25.700000
  H     12.760000   19.890000   25.510000
  H     14.770000   21.640000   24.570000
  H     14.690000   19.900000   24.520000
  H     16.360000   21.600000   26.210000
  H     16.670000   19.940000   25.910000
  H     15.530000   21.220000   28.360000
  H     15.540000   19.460000   27.980000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   43.199139   42.084201   44.729818
   1 C     6.0000    0    12.011   42.405454   40.440139   46.903003
   2 C     6.0000    0    12.011   40.648009   38.437030   45.674681
   3 C     6.0000    0    12.011   41.366105   38.210262   42.802297
   4 C     6.0000    0    12.011   43.331420   40.383447   42.386557
   5 H     1.0000    0     1.008   44.937687   43.123550   45.258941
   6 H     1.0000    0     1.008   41.668461   43.444804   44.521948
   7 H     1.0000    0     1.008   41.460591   41.555078   48.358092
   8 H     1.0000    0     1.008   44.087311   39.589763   47.810071
   9 H     1.0000    0     1.008   38.701591   38.796078   46.090420
  10 H     1.0000    0     1.008   41.139338   36.679584   46.600646
  11 H     1.0000    0     1.008   39.740941   38.474824   41.630667
  12 H     1.0000    0     1.008   42.310968   36.490612   42.594427
  13 H     1.0000    0     1.008   42.632222   41.555078   40.950365
  14 H     1.0000    0     1.008   45.221146   39.778735   41.951920
  15 C     6.0000    0    12.011   32.805646   34.393016   45.693578
  16 C     6.0000    0    12.011   30.330104   33.731611   44.200694
  17 C     6.0000    0    12.011   29.876570   35.904797   42.386557
  18 C     6.0000    0    12.011   31.879680   37.926804   42.896783
  19 C     6.0000    0    12.011   33.939481   36.792968   44.465256
  20 H     1.0000    0     1.008   34.071762   32.900132   45.164455
  21 H     1.0000    0     1.008   32.408803   34.430810   47.715585
  22 H     1.0000    0     1.008   28.856118   33.353666   45.617989
  23 H     1.0000    0     1.008   30.651358   31.898577   43.199139
  24 H     1.0000    0     1.008   27.930152   36.849660   42.537735
  25 H     1.0000    0     1.008   29.989954   35.092214   40.496831
  26 H     1.0000    0     1.008   31.104892   39.419687   44.068413
  27 H     1.0000    0     1.008   32.333214   38.720488   41.044852
  28 H     1.0000    0     1.008   34.430810   38.115776   46.014831
  29 H     1.0000    0     1.008   35.507954   36.452817   43.312523
  30 C     6.0000    0    12.011   38.342543   30.330104   43.293626
  31 C     6.0000    0    12.011   38.607105   31.671810   40.818084
  32 C     6.0000    0    12.011   37.170913   30.141132   38.833872
  33 C     6.0000    0    12.011   35.602440   28.213611   40.307858
  34 C     6.0000    0    12.011   36.490612   28.081330   43.047961
  35 H     1.0000    0     1.008   37.775625   31.615118   44.635331
  36 H     1.0000    0     1.008   40.307858   29.687598   43.803852
  37 H     1.0000    0     1.008   40.591317   31.690707   40.402345
  38 H     1.0000    0     1.008   37.813420   33.674920   40.912571
  39 H     1.0000    0     1.008   38.342543   29.139577   37.322091
  40 H     1.0000    0     1.008   35.848105   31.293865   37.662242
  41 H     1.0000    0     1.008   35.696927   26.361680   39.495276
  42 H     1.0000    0     1.008   33.599331   28.837221   39.854324
  43 H     1.0000    0     1.008   37.189810   26.229399   43.520393
  44 H     1.0000    0     1.008   34.865447   28.534865   44.276283
  45 C     6.0000    0    12.011   24.320775   39.551968   34.506399
  46 C     6.0000    0    12.011   25.227844   42.235379   34.846550
  47 C     6.0000    0    12.011   27.816769   42.159790   36.301639
  48 C     6.0000    0    12.011   27.627796   39.570865   37.737831
  49 C     6.0000    0    12.011   25.435714   37.945701   36.717379
  50 H     1.0000    0     1.008   24.793207   38.871667   32.673365
  51 H     1.0000    0     1.008   22.242077   39.325201   34.752064
  52 H     1.0000    0     1.008   23.905036   43.407009   35.885899
  53 H     1.0000    0     1.008   25.605789   43.312523   33.032413
  54 H     1.0000    0     1.008   27.986844   43.728263   37.643345
  55 H     1.0000    0     1.008   29.630906   42.292071   35.356776
  56 H     1.0000    0     1.008   27.608899   39.627557   39.854324
  57 H     1.0000    0     1.008   29.498625   38.569310   37.435475
  58 H     1.0000    0     1.008   23.867241   37.529961   38.134673
  59 H     1.0000    0     1.008   26.172707   36.074872   36.018180
  60 C     6.0000    0    12.011   26.815214   27.684488   47.545510
  61 C     6.0000    0    12.011   24.831001   27.041981   45.485708
  62 C     6.0000    0    12.011   26.191604   25.095563   43.709365
  63 C     6.0000    0    12.011   29.063988   24.812104   44.597537
  64 C     6.0000    0    12.011   29.347447   26.380577   46.940797
  65 H     1.0000    0     1.008   26.267193   27.004186   49.397441
  66 H     1.0000    0     1.008   27.306543   29.763187   47.677790
  67 H     1.0000    0     1.008   24.282981   28.742734   44.673126
  68 H     1.0000    0     1.008   23.149145   26.380577   46.298290
  69 H     1.0000    0     1.008   26.134912   25.700275   41.706256
  70 H     1.0000    0     1.008   25.190049   23.243631   43.841646
  71 H     1.0000    0     1.008   30.537974   24.925488   43.029064
  72 H     1.0000    0     1.008   29.498625   22.846789   45.561297
  73 H     1.0000    0     1.008   30.821433   27.892358   46.638441
  74 H     1.0000    0     1.008   30.178926   25.190049   48.414784
  75 C     6.0000    0    12.011   25.927043   38.588208   51.835188
  76 C     6.0000    0    12.011   25.152255   39.117331   49.019496
  77 C     6.0000    0    12.011   27.722282   39.211817   47.583304
  78 C     6.0000    0    12.011   29.989954   39.022845   49.529722
  79 C     6.0000    0    12.011   28.780529   38.588208   52.250928
  80 H     1.0000    0     1.008   25.208947   36.641790   52.383208
  81 H     1.0000    0     1.008   25.095563   39.835427   53.120202
  82 H     1.0000    0     1.008   24.018419   40.780290   48.565962
  83 H     1.0000    0     1.008   24.112905   37.586653   48.206914
  84 H     1.0000    0     1.008   27.911255   40.893674   46.430571
  85 H     1.0000    0     1.008   27.760077   37.605550   46.336085
  86 H     1.0000    0     1.008   30.915920   40.818084   49.529722
  87 H     1.0000    0     1.008   31.501735   37.681139   48.962804
  88 H     1.0000    0     1.008   29.347447   40.099989   53.592633
  89 H     1.0000    0     1.008   29.366344   36.774071   52.874537

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.501932089011     0.00000000     0.00000000
 C      2   1   0     1.552739514536   104.02815027     0.00000000
 C      3   2   1     1.571368830033   108.19322121    24.34496518
 C      1   2   3     1.533786165018   106.97087480   327.47918102
 H      1   2   3     1.107835727895   109.04331106   199.77119493
 H      1   2   3     1.089311709292   104.61072403    84.03481412
 H      2   1   3     1.091329464461   110.80535487   238.33296305
 H      2   1   3     1.106797181059   110.04212122   120.94622106
 H      3   2   1     1.070233619356   111.66501309   254.94498296
 H      3   2   1     1.082866566111   104.65874804   139.66518599
 H      4   3   2     1.069392350824   110.87569331   233.84100061
 H      4   3   2     1.044126429126   106.51507277   106.81630006
 H      5   1   2     1.048284312579   102.88350001   141.92073764
 H      5   1   2     1.074848826580   112.96395736   261.00580491
 C     10   3   2     3.899666652420   130.75673599   198.24104772
 C     16  10   3     1.569299206652   145.91808846   253.63557851
 C     17  16  10     1.517135458685   106.35209949   347.73675311
 C     18  17  16     1.530163389969   107.98774691   355.63550224
 C     19  18  17     1.495660389260   108.79897369    14.91893120
 H     16  10   3     1.073033084299    87.38519849     3.24605302
 H     16  10   3     1.090596167241    95.17893950   116.05213500
 H     17  16  10     1.100409014867   106.80621686   221.86037084
 H     17  16  10     1.118346994452   107.76565700   108.50983010
 H     18  17  16     1.147736903650   115.34563282   235.08316252
 H     18  17  16     1.090183470797   105.82737955   117.55125251
 H     19  18  17     1.084711943329   110.38323670   260.79543917
 H     19  18  17     1.092886087385   105.22636453   144.04353547
 H     20  19  18     1.109053650641   109.14465780   225.34554657
 H     20  19  18     1.045657687774   108.89263300   104.36523804
 C     21  16  10     2.817321422912   161.43694350   336.30398794
 C     31  21  16     1.496596137908    98.83646433   311.41249280
 C     32  31  21     1.528463280553   107.66126893   266.84978969
 C     33  32  31     1.528953890737   105.84318584    11.99802495
 C     34  33  32     1.525876797124   110.37597609   346.44683829
 H     31  21  16     1.027861858423    37.22960842    60.52753754
 H     31  21  16     1.126987133911   143.29378573    82.69330198
 H     32  31  21     1.072846680565   105.99003822   148.54823409
 H     32  31  21     1.141271221051   111.58322900    27.44072880
 H     33  32  31     1.142497264767   117.19578854   248.91169751
 H     33  32  31     1.116467643956   113.80947176   130.32635211
 H     34  33  32     1.071354283139   112.34277760   224.60598720
 H     34  33  32     1.135825690852   101.82922441   115.08929527
 H     35  34  33     1.076940109755   111.60258936   241.87925744
 H     35  34  33     1.104400289750   108.02685421   121.83923753
 C     25  18  17     4.873961427833   114.75346018   216.82946960
 C     46  25  18     1.509701957341    92.71699339   262.85092450
 C     47  46  25     1.572068700789   108.15218763    33.57181861
 C     48  47  46     1.569872606296   101.76002672   335.54961809
 C     49  48  47     1.541687387248   111.41795073    13.15020190
 H     46  25  18     1.064424727259   127.11077404    21.40012781
 H     46  25  18     1.114136436887   104.68831633   147.52486800
 H     47  46  25     1.084850220076   113.13157373   272.50597144
 H     47  46  25     1.134239833545   115.32989804   151.85544847
 H     48  47  46     1.095947079014   111.69147449   217.49433808
 H     48  47  46     1.084665847162   122.94786201    98.48818798
 H     49  48  47     1.120446339634   117.45974336   243.53341511
 H     49  48  47     1.134283915076   106.49191941   133.44697953
 H     50  49  48     1.140087715924   115.15048292   243.34436000
 H     50  49  48     1.126543385760   110.16814794   121.75885330
 C     23  17  16     3.347655896295   126.81403369   259.28157246
 C     61  23  17     1.551193089206   101.57781568   275.82119481
 C     62  61  23     1.569362928070   104.72568408   102.59667968
 C     63  62  61     1.598061325482   108.77291381   354.65922659
 C     64  63  62     1.499666629621   106.64069086     4.14957287
 H     61  23  17     1.083558950865   131.27312488   141.55348560
 H     61  23  17     1.132475165291    22.22807747   148.25262766
 H     62  61  23     1.038749247894   106.85508802   338.23022564
 H     62  61  23     1.048570455430   111.07177936   226.80301803
 H     63  62  61     1.107655181002   111.78745056   233.58519880
 H     63  62  61     1.116333283567   108.71062842   115.07238702
 H     64  63  62     1.140570032922   115.56295121   227.57315464
 H     64  63  62     1.180931835459   113.26119579   108.88776639
 H     65  64  63     1.128716084762   110.13200952   239.94687425
 H     65  64  63     1.094942920887   108.10565215   127.68702820
 C     23  17  16     4.571597095108   128.36712546    58.34841248
 C     76  23  17     1.570541307957    60.90758624    73.71026245
 C     77  76  23     1.558749498797   103.91693623   306.98940101
 C     78  77  76     1.584581963800   109.98572632   354.39680549
 C     76  23  17     1.525942331807    76.59976254   307.02858504
 H     76  23  17     1.135517503168    75.38316973   195.01531853
 H     76  23  17     1.044796630929   173.68423284    96.89951173
 H     77  76  23     1.091787525116   119.71686215   183.45675962
 H     77  76  23     1.069345594277   112.37826065    61.23382056
 H     78  77  76     1.083605094119   112.41636025   231.00013263
 H     78  77  76     1.076336378647   106.84924042   113.22850968
 H     79  78  77     1.068924693325   106.92153073   248.53661151
 H     79  78  77     1.110900535602   114.21453067   134.36460351
 H     80  76  23     1.110900535602   111.06175335   168.02031580
 H     80  76  23     1.061414151027   109.50178092   292.16385304

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.838240319978     0.00000000     0.00000000
 C      2   1   0     2.934252439790   104.02815027     0.00000000
 C      3   2   1     2.969456744143   108.19322121    24.34496518
 C      1   2   3     2.898435799881   106.97087480   327.47918102
 H      1   2   3     2.093506127094   109.04331106   199.77119493
 H      1   2   3     2.058500805035   104.61072403    84.03481412
 H      2   1   3     2.062313809710   110.80535487   238.33296305
 H      2   1   3     2.091543557997   110.04212122   120.94622106
 H      3   2   1     2.022448439898   111.66501309   254.94498296
 H      3   2   1     2.046321249529   104.65874804   139.66518599
 H      4   3   2     2.020858672767   110.87569331   233.84100061
 H      4   3   2     1.973113000238   106.51507277   106.81630006
 H      5   1   2     1.980970261261   102.88350001   141.92073764
 H      5   1   2     2.031169917602   112.96395736   261.00580491
 C     10   3   2     7.369301986660   130.75673599   198.24104772
 C     16  10   3     2.965545722753   145.91808846   253.63557851
 C     17  16  10     2.866970524976   106.35209949   347.73675311
 C     18  17  16     2.891589747193   107.98774691   355.63550224
 C     19  18  17     2.826388525055   108.79897369    14.91893120
 H     16  10   3     2.027738661962    87.38519849     3.24605302
 H     16  10   3     2.060928078789    95.17893950   116.05213500
 H     17  16  10     2.079471673396   106.80621686   221.86037084
 H     17  16  10     2.113369542208   107.76565700   108.50983010
 H     18  17  16     2.168908421693   115.34563282   235.08316252
 H     18  17  16     2.060148195535   105.82737955   117.55125251
 H     19  18  17     2.049808507085   110.38323670   260.79543917
 H     19  18  17     2.065255400731   105.22636453   144.04353547
 H     20  19  18     2.095807667537   109.14465780   225.34554657
 H     20  19  18     1.976006659721   108.89263300   104.36523804
 C     21  16  10     5.323965920533   161.43694350   336.30398794
 C     31  21  16     2.828156833730    98.83646433   311.41249280
 C     32  31  21     2.888377006001   107.66126893   266.84978969
 C     33  32  31     2.889304124886   105.84318584    11.99802495
 C     34  33  32     2.883489260668   110.37597609   346.44683829
 H     31  21  16     1.942377415922    37.22960842    60.52753754
 H     31  21  16     2.129697039544   143.29378573    82.69330198
 H     32  31  21     2.027386409955   105.99003822   148.54823409
 H     32  31  21     2.156690052313   111.58322900    27.44072880
 H     33  32  31     2.159006939164   117.19578854   248.91169751
 H     33  32  31     2.109818084461   113.80947176   130.32635211
 H     34  33  32     2.024566187536   112.34277760   224.60598720
 H     34  33  32     2.146399491583   101.82922441   115.08929527
 H     35  34  33     2.035121870073   111.60258936   241.87925744
 H     35  34  33     2.087014089851   108.02685421   121.83923753
 C     25  18  17     9.210452285899   114.75346018   216.82946960
 C     46  25  18     2.852923243220    92.71699339   262.85092450
 C     47  46  25     2.970779308200   108.15218763    33.57181861
 C     48  47  46     2.966629291045   101.76002672   335.54961809
 C     49  48  47     2.913366946020   111.41795073    13.15020190
 H     46  25  18     2.011471224693   127.11077404    21.40012781
 H     46  25  18     2.105412741540   104.68831633   147.52486800
 H     47  46  25     2.050069812269   113.13157373   272.50597144
 H     47  46  25     2.143402655584   115.32989804   151.85544847
 H     48  47  46     2.071039836608   111.69147449   217.49433808
 H     48  47  46     2.049721397954   122.94786201    98.48818798
 H     49  48  47     2.117336729663   117.45974336   243.53341511
 H     49  48  47     2.143485957606   106.49191941   133.44697953
 H     50  49  48     2.154453551744   115.15048292   243.34436000
 H     50  49  48     2.128858477067   110.16814794   121.75885330
 C     23  17  16     6.326152834605   126.81403369   259.28157246
 C     61  23  17     2.931330119430   101.57781568   275.82119481
 C     62  61  23     2.965666138781   104.72568408   102.59667968
 C     63  62  61     3.019898250371   108.77291381   354.65922659
 C     64  63  62     2.833959222165   106.64069086     4.14957287
 H     61  23  17     2.047629667094   131.27312488   141.55348560
 H     61  23  17     2.140067915866    22.22807747   148.25262766
 H     62  61  23     1.962951600336   106.85508802   338.23022564
 H     62  61  23     1.981510992883   111.07177936   226.80301803
 H     63  62  61     2.093164942912   111.78745056   233.58519880
 H     63  62  61     2.109564180123   108.71062842   115.07238702
 H     64  63  62     2.155364998780   115.56295121   227.57315464
 H     64  63  62     2.231637751846   113.26119579   108.88776639
 H     65  64  63     2.132964283152   110.13200952   239.94687425
 H     65  64  63     2.069142252752   108.10565215   127.68702820
 C     23  17  16     8.639066504384   128.36712546    58.34841248
 C     76  23  17     2.967892954050    60.90758624    73.71026245
 C     77  76  23     2.945609664113   103.91693623   306.98940101
 C     78  77  76     2.994425948333   109.98572632   354.39680549
 C     76  23  17     2.883613103272    76.59976254   307.02858504
 H     76  23  17     2.145817101261    75.38316973   195.01531853
 H     76  23  17     1.974379498099   173.68423284    96.89951173
 H     77  76  23     2.063179418902   119.71686215   183.45675962
 H     77  76  23     2.020770315699   112.37826065    61.23382056
 H     78  77  76     2.047716865206   112.41636025   231.00013263
 H     78  77  76     2.033980983620   106.84924042   113.22850968
 H     79  78  77     2.019974928170   106.92153073   248.53661151
 H     79  78  77     2.099297774314   114.21453067   134.36460351
 H     80  76  23     2.099297774314   111.06175335   168.02031580
 H     80  76  23     2.005782060109   109.50178092   292.16385304

---------------------
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             ...     84881
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    154014
          la=0 lb=0:  29706 shell pairs
          la=1 lb=0:  26882 shell pairs
          la=1 lb=1:   6118 shell pairs
          la=2 lb=0:   9805 shell pairs
          la=2 lb=1:   4360 shell pairs
          la=2 lb=2:    786 shell pairs
          la=3 lb=0:   4452 shell pairs
          la=3 lb=1:   1968 shell pairs
          la=3 lb=2:    652 shell pairs
          la=3 lb=3:    152 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2992.873358513789 Eh

SHARK setup successfully completed in   2.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 120.8 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            ....   2992.8733585138 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                        ... 4.453e-05
Time for diagonalization                   ...    0.269 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.210 sec
Total time needed                          ...    0.489 sec

Time for model grid setup =    0.922 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.9 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46716
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                  ...    95031
Total number of batches                      ...     1528
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1056
UseSFitting                                  ... on

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

Total number of grid points                  ...   204876
Total number of batches                      ...     3244
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2276
UseSFitting                                  ... on

Time for X-Grid setup             =    4.484 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4296232295   0.000000000000 0.03812185  0.00042940  0.2201762 0.7000
  1  -1170.0585259357  -0.628902706188 0.03075209  0.00034544  0.1631531 0.7000
                               ***Turning on DIIS***
  2  -1170.4299781617  -0.371452225998 0.02250792  0.00023301  0.1211083 0.7000
  3  -1174.7614476990  -4.331469537280 0.05750678  0.00052012  0.0892536 0.0000
  4  -1170.9827425292   3.778705169765 0.00590438  0.00009331  0.0081773 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  -1171.21784747  -0.2351049453  0.000956  0.000956  0.002732  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19164427   0.0262032082  0.000365  0.000460  0.003619  0.000039
  7  -1171.19177228  -0.0001280121  0.000123  0.000264  0.000887  0.000014
  8  -1171.19179168  -0.0000194045  0.000052  0.000041  0.000421  0.000004
  9  -1171.19179298  -0.0000013010  0.000010  0.000011  0.000038  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.467438186 Eh
New exchange energy                            =   -177.467629387 Eh
Exchange energy change after final integration =     -0.000191202 Eh
Total energy after final integration           =  -1171.191984202 Eh
Final COS-X integration done in                =    43.477 sec

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

Total Energy       :        -1171.19198420 Eh          -31869.75412 eV

Components:
Nuclear Repulsion  :         2992.87335851 Eh           81440.22443 eV
Electronic Energy  :        -4164.06534272 Eh         -113309.97854 eV
One Electron Energy:        -7538.65944813 Eh         -205137.35256 eV
Two Electron Energy:         3374.59410541 Eh           91827.37402 eV
Max COSX asymmetry :            0.00000598 Eh               0.00016 eV

Virial components:
Potential Energy   :        -2341.50658113 Eh          -63715.63331 eV
Kinetic Energy     :         1170.31459693 Eh           31845.87920 eV
Virial Ratio       :            2.00074970


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

  Last Energy change         ...   -1.6357e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.2204e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.6513e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.8692e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.6811e-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     -11.224854      -305.4438 
   1   2.0000     -11.224216      -305.4264 
   2   2.0000     -11.222602      -305.3825 
   3   2.0000     -11.218745      -305.2776 
   4   2.0000     -11.215633      -305.1929 
   5   2.0000     -11.215112      -305.1787 
   6   2.0000     -11.214625      -305.1655 
   7   2.0000     -11.213005      -305.1214 
   8   2.0000     -11.212806      -305.1160 
   9   2.0000     -11.212299      -305.1022 
  10   2.0000     -11.211693      -305.0857 
  11   2.0000     -11.211491      -305.0802 
  12   2.0000     -11.211474      -305.0797 
  13   2.0000     -11.210768      -305.0605 
  14   2.0000     -11.210702      -305.0587 
  15   2.0000     -11.210405      -305.0506 
  16   2.0000     -11.209106      -305.0153 
  17   2.0000     -11.208036      -304.9862 
  18   2.0000     -11.207370      -304.9680 
  19   2.0000     -11.206908      -304.9555 
  20   2.0000     -11.206790      -304.9523 
  21   2.0000     -11.205994      -304.9306 
  22   2.0000     -11.204778      -304.8975 
  23   2.0000     -11.203904      -304.8737 
  24   2.0000     -11.203644      -304.8667 
  25   2.0000     -11.202991      -304.8489 
  26   2.0000     -11.202296      -304.8300 
  27   2.0000     -11.201986      -304.8215 
  28   2.0000     -11.201006      -304.7949 
  29   2.0000     -11.200311      -304.7760 
  30   2.0000      -1.115442       -30.3527 
  31   2.0000      -1.113386       -30.2968 
  32   2.0000      -1.107762       -30.1437 
  33   2.0000      -1.100667       -29.9507 
  34   2.0000      -1.098875       -29.9019 
  35   2.0000      -1.093111       -29.7451 
  36   2.0000      -0.969688       -26.3865 
  37   2.0000      -0.967673       -26.3317 
  38   2.0000      -0.966379       -26.2965 
  39   2.0000      -0.965389       -26.2696 
  40   2.0000      -0.962380       -26.1877 
  41   2.0000      -0.960423       -26.1344 
  42   2.0000      -0.957497       -26.0548 
  43   2.0000      -0.954573       -25.9753 
  44   2.0000      -0.954085       -25.9620 
  45   2.0000      -0.950176       -25.8556 
  46   2.0000      -0.949319       -25.8323 
  47   2.0000      -0.942979       -25.6598 
  48   2.0000      -0.783700       -21.3256 
  49   2.0000      -0.779660       -21.2156 
  50   2.0000      -0.776802       -21.1379 
  51   2.0000      -0.776297       -21.1241 
  52   2.0000      -0.773532       -21.0489 
  53   2.0000      -0.772531       -21.0216 
  54   2.0000      -0.770984       -20.9795 
  55   2.0000      -0.763241       -20.7688 
  56   2.0000      -0.759738       -20.6735 
  57   2.0000      -0.758337       -20.6354 
  58   2.0000      -0.756670       -20.5900 
  59   2.0000      -0.746325       -20.3085 
  60   2.0000      -0.674055       -18.3420 
  61   2.0000      -0.659457       -17.9447 
  62   2.0000      -0.657253       -17.8848 
  63   2.0000      -0.649125       -17.6636 
  64   2.0000      -0.647908       -17.6305 
  65   2.0000      -0.644168       -17.5287 
  66   2.0000      -0.641497       -17.4560 
  67   2.0000      -0.640037       -17.4163 
  68   2.0000      -0.632967       -17.2239 
  69   2.0000      -0.632364       -17.2075 
  70   2.0000      -0.629413       -17.1272 
  71   2.0000      -0.621301       -16.9065 
  72   2.0000      -0.589676       -16.0459 
  73   2.0000      -0.582628       -15.8541 
  74   2.0000      -0.581397       -15.8206 
  75   2.0000      -0.576348       -15.6832 
  76   2.0000      -0.574382       -15.6297 
  77   2.0000      -0.570772       -15.5315 
  78   2.0000      -0.568389       -15.4666 
  79   2.0000      -0.564571       -15.3627 
  80   2.0000      -0.563527       -15.3344 
  81   2.0000      -0.558267       -15.1912 
  82   2.0000      -0.555723       -15.1220 
  83   2.0000      -0.555198       -15.1077 
  84   2.0000      -0.491919       -13.3858 
  85   2.0000      -0.489943       -13.3320 
  86   2.0000      -0.488452       -13.2915 
  87   2.0000      -0.485676       -13.2159 
  88   2.0000      -0.481569       -13.1042 
  89   2.0000      -0.480842       -13.0844 
  90   2.0000      -0.479820       -13.0566 
  91   2.0000      -0.477785       -13.0012 
  92   2.0000      -0.474974       -12.9247 
  93   2.0000      -0.472556       -12.8589 
  94   2.0000      -0.471566       -12.8320 
  95   2.0000      -0.469498       -12.7757 
  96   2.0000      -0.468007       -12.7351 
  97   2.0000      -0.467095       -12.7103 
  98   2.0000      -0.465544       -12.6681 
  99   2.0000      -0.463181       -12.6038 
 100   2.0000      -0.461305       -12.5528 
 101   2.0000      -0.459375       -12.5002 
 102   2.0000      -0.457545       -12.4504 
 103   2.0000      -0.455412       -12.3924 
 104   2.0000      -0.454245       -12.3606 
 105   2.0000      -0.452531       -12.3140 
 106   2.0000      -0.450922       -12.2702 
 107   2.0000      -0.450298       -12.2532 
 108   2.0000      -0.448544       -12.2055 
 109   2.0000      -0.447808       -12.1855 
 110   2.0000      -0.447289       -12.1714 
 111   2.0000      -0.443869       -12.0783 
 112   2.0000      -0.442096       -12.0301 
 113   2.0000      -0.441191       -12.0054 
 114   2.0000      -0.439075       -11.9478 
 115   2.0000      -0.434506       -11.8235 
 116   2.0000      -0.433125       -11.7859 
 117   2.0000      -0.427470       -11.6321 
 118   2.0000      -0.425133       -11.5685 
 119   2.0000      -0.411562       -11.1992 
 120   0.0000       0.105476         2.8702 
 121   0.0000       0.119078         3.2403 
 122   0.0000       0.126863         3.4521 
 123   0.0000       0.128668         3.5012 
 124   0.0000       0.138470         3.7680 
 125   0.0000       0.144578         3.9342 
 126   0.0000       0.148166         4.0318 
 127   0.0000       0.153114         4.1664 
 128   0.0000       0.156188         4.2501 
 129   0.0000       0.162133         4.4119 
 130   0.0000       0.164178         4.4675 
 131   0.0000       0.165746         4.5102 
 132   0.0000       0.169636         4.6160 
 133   0.0000       0.171367         4.6631 
 134   0.0000       0.175083         4.7643 
 135   0.0000       0.177047         4.8177 
 136   0.0000       0.181288         4.9331 
 137   0.0000       0.184737         5.0270 
 138   0.0000       0.186501         5.0750 
 139   0.0000       0.187423         5.1000 
 140   0.0000       0.191257         5.2044 
 141   0.0000       0.192201         5.2300 
 142   0.0000       0.194870         5.3027 
 143   0.0000       0.197506         5.3744 
 144   0.0000       0.201761         5.4902 
 145   0.0000       0.204338         5.5603 
 146   0.0000       0.206347         5.6150 
 147   0.0000       0.207975         5.6593 
 148   0.0000       0.211337         5.7508 
 149   0.0000       0.212321         5.7776 
 150   0.0000       0.215535         5.8650 
 151   0.0000       0.217851         5.9280 
 152   0.0000       0.219539         5.9740 
 153   0.0000       0.222025         6.0416 
 154   0.0000       0.228030         6.2050 
 155   0.0000       0.231203         6.2914 
 156   0.0000       0.233461         6.3528 
 157   0.0000       0.235743         6.4149 
 158   0.0000       0.243206         6.6180 
 159   0.0000       0.245764         6.6876 
 160   0.0000       0.249149         6.7797 
 161   0.0000       0.251409         6.8412 
 162   0.0000       0.258071         7.0225 
 163   0.0000       0.258423         7.0321 
 164   0.0000       0.263248         7.1633 
 165   0.0000       0.265488         7.2243 
 166   0.0000       0.268237         7.2991 
 167   0.0000       0.270749         7.3675 
 168   0.0000       0.273561         7.4440 
 169   0.0000       0.276133         7.5139 
 170   0.0000       0.278818         7.5870 
 171   0.0000       0.280768         7.6401 
 172   0.0000       0.281929         7.6717 
 173   0.0000       0.285886         7.7794 
 174   0.0000       0.288458         7.8493 
 175   0.0000       0.289732         7.8840 
 176   0.0000       0.291835         7.9412 
 177   0.0000       0.292098         7.9484 
 178   0.0000       0.293271         7.9803 
 179   0.0000       0.295094         8.0299 
 180   0.0000       0.296974         8.0811 
 181   0.0000       0.299348         8.1457 
 182   0.0000       0.300841         8.1863 
 183   0.0000       0.302697         8.2368 
 184   0.0000       0.307462         8.3665 
 185   0.0000       0.309656         8.4262 
 186   0.0000       0.311116         8.4659 
 187   0.0000       0.315402         8.5825 
 188   0.0000       0.318425         8.6648 
 189   0.0000       0.321220         8.7409 
 190   0.0000       0.322983         8.7888 
 191   0.0000       0.327299         8.9063 
 192   0.0000       0.328174         8.9301 
 193   0.0000       0.329783         8.9738 
 194   0.0000       0.335464         9.1284 
 195   0.0000       0.336911         9.1678 
 196   0.0000       0.338360         9.2072 
 197   0.0000       0.344534         9.3753 
 198   0.0000       0.345584         9.4038 
 199   0.0000       0.350869         9.5476 
 200   0.0000       0.353763         9.6264 
 201   0.0000       0.357321         9.7232 
 202   0.0000       0.359480         9.7820 
 203   0.0000       0.363260         9.8848 
 204   0.0000       0.365414         9.9434 
 205   0.0000       0.365789         9.9536 
 206   0.0000       0.368131        10.0174 
 207   0.0000       0.372101        10.1254 
 208   0.0000       0.372542        10.1374 
 209   0.0000       0.373452        10.1622 
 210   0.0000       0.381880        10.3915 
 211   0.0000       0.384049        10.4505 
 212   0.0000       0.387589        10.5468 
 213   0.0000       0.393298        10.7022 
 214   0.0000       0.398298        10.8382 
 215   0.0000       0.401452        10.9241 
 216   0.0000       0.402362        10.9488 
 217   0.0000       0.403088        10.9686 
 218   0.0000       0.406588        11.0638 
 219   0.0000       0.408649        11.1199 
 220   0.0000       0.410540        11.1714 
 221   0.0000       0.418039        11.3754 
 222   0.0000       0.419479        11.4146 
 223   0.0000       0.427099        11.6219 
 224   0.0000       0.430402        11.7118 
 225   0.0000       0.433670        11.8008 
 226   0.0000       0.436064        11.8659 
 227   0.0000       0.441739        12.0203 
 228   0.0000       0.444893        12.1062 
 229   0.0000       0.446296        12.1443 
 230   0.0000       0.454489        12.3673 
 231   0.0000       0.457209        12.4413 
 232   0.0000       0.464400        12.6370 
 233   0.0000       0.465712        12.6727 
 234   0.0000       0.468692        12.7538 
 235   0.0000       0.472996        12.8709 
 236   0.0000       0.475205        12.9310 
 237   0.0000       0.482411        13.1271 
 238   0.0000       0.484421        13.1818 
 239   0.0000       0.487131        13.2555 
 240   0.0000       0.489786        13.3277 
 241   0.0000       0.492216        13.3939 
 242   0.0000       0.494282        13.4501 
 243   0.0000       0.498472        13.5641 
 244   0.0000       0.502631        13.6773 
 245   0.0000       0.507421        13.8076 
 246   0.0000       0.512196        13.9376 
 247   0.0000       0.513837        13.9822 
 248   0.0000       0.521436        14.1890 
 249   0.0000       0.523180        14.2365 
 250   0.0000       0.524911        14.2835 
 251   0.0000       0.526558        14.3284 
 252   0.0000       0.530284        14.4298 
 253   0.0000       0.534701        14.5500 
 254   0.0000       0.536102        14.5881 
 255   0.0000       0.539884        14.6910 
 256   0.0000       0.541959        14.7475 
 257   0.0000       0.547396        14.8954 
 258   0.0000       0.548375        14.9220 
 259   0.0000       0.553787        15.0693 
 260   0.0000       0.555028        15.1031 
 261   0.0000       0.557365        15.1667 
 262   0.0000       0.558254        15.1909 
 263   0.0000       0.561233        15.2719 
 264   0.0000       0.564171        15.3519 
 265   0.0000       0.566683        15.4202 
 266   0.0000       0.568484        15.4692 
 267   0.0000       0.569070        15.4852 
 268   0.0000       0.571630        15.5548 
 269   0.0000       0.574518        15.6334 
 270   0.0000       0.575722        15.6662 
 271   0.0000       0.579877        15.7792 
 272   0.0000       0.581935        15.8353 
 273   0.0000       0.583143        15.8681 
 274   0.0000       0.584580        15.9072 
 275   0.0000       0.588684        16.0189 
 276   0.0000       0.590642        16.0722 
 277   0.0000       0.591377        16.0922 
 278   0.0000       0.592601        16.1255 
 279   0.0000       0.595547        16.2057 
 280   0.0000       0.597313        16.2537 
 281   0.0000       0.599149        16.3037 
 282   0.0000       0.601153        16.3582 
 283   0.0000       0.602364        16.3912 
 284   0.0000       0.603559        16.4237 
 285   0.0000       0.604946        16.4614 
 286   0.0000       0.606584        16.5060 
 287   0.0000       0.608439        16.5565 
 288   0.0000       0.610668        16.6171 
 289   0.0000       0.612198        16.6587 
 290   0.0000       0.614296        16.7158 
 291   0.0000       0.617224        16.7955 
 292   0.0000       0.618250        16.8234 
 293   0.0000       0.619311        16.8523 
 294   0.0000       0.621940        16.9238 
 295   0.0000       0.623328        16.9616 
 296   0.0000       0.625072        17.0091 
 297   0.0000       0.627672        17.0798 
 298   0.0000       0.629925        17.1411 
 299   0.0000       0.630994        17.1702 
 300   0.0000       0.632925        17.2228 
 301   0.0000       0.635943        17.3049 
 302   0.0000       0.638498        17.3744 
 303   0.0000       0.641575        17.4582 
 304   0.0000       0.644800        17.5459 
 305   0.0000       0.648488        17.6463 
 306   0.0000       0.650809        17.7094 
 307   0.0000       0.653205        17.7746 
 308   0.0000       0.656529        17.8651 
 309   0.0000       0.661116        17.9899 
 310   0.0000       0.665566        18.1110 
 311   0.0000       0.666345        18.1322 
 312   0.0000       0.670484        18.2448 
 313   0.0000       0.672259        18.2931 
 314   0.0000       0.673790        18.3348 
 315   0.0000       0.675164        18.3722 
 316   0.0000       0.679110        18.4795 
 317   0.0000       0.679745        18.4968 
 318   0.0000       0.683811        18.6074 
 319   0.0000       0.684954        18.6386 
 320   0.0000       0.687089        18.6966 
 321   0.0000       0.690944        18.8016 
 322   0.0000       0.694370        18.8948 
 323   0.0000       0.694751        18.9051 
 324   0.0000       0.698864        19.0171 
 325   0.0000       0.700134        19.0516 
 326   0.0000       0.702222        19.1084 
 327   0.0000       0.704399        19.1677 
 328   0.0000       0.707493        19.2519 
 329   0.0000       0.707740        19.2586 
 330   0.0000       0.712220        19.3805 
 331   0.0000       0.714316        19.4375 
 332   0.0000       0.715155        19.4604 
 333   0.0000       0.719859        19.5884 
 334   0.0000       0.722848        19.6697 
 335   0.0000       0.724716        19.7205 
 336   0.0000       0.726220        19.7614 
 337   0.0000       0.730605        19.8808 
 338   0.0000       0.731270        19.8989 
 339   0.0000       0.734915        19.9981 
 340   0.0000       0.738784        20.1033 
 341   0.0000       0.743242        20.2246 
 342   0.0000       0.747646        20.3445 
 343   0.0000       0.750672        20.4268 
 344   0.0000       0.753157        20.4944 
 345   0.0000       0.756737        20.5919 
 346   0.0000       0.761506        20.7216 
 347   0.0000       0.763903        20.7869 
 348   0.0000       0.767588        20.8871 
 349   0.0000       0.769051        20.9269 
 350   0.0000       0.774185        21.0667 
 351   0.0000       0.781394        21.2628 
 352   0.0000       0.783508        21.3203 
 353   0.0000       0.795674        21.6514 
 354   0.0000       0.798265        21.7219 
 355   0.0000       0.803206        21.8563 
 356   0.0000       0.806257        21.9394 
 357   0.0000       0.813066        22.1246 
 358   0.0000       0.819850        22.3093 
 359   0.0000       0.823285        22.4027 
 360   0.0000       0.830674        22.6038 
 361   0.0000       0.834331        22.7033 
 362   0.0000       0.837360        22.7857 
 363   0.0000       0.841094        22.8873 
 364   0.0000       0.845951        23.0195 
 365   0.0000       0.852189        23.1892 
 366   0.0000       0.853537        23.2259 
 367   0.0000       0.856043        23.2941 
 368   0.0000       0.859189        23.3797 
 369   0.0000       0.864145        23.5146 
 370   0.0000       0.867542        23.6070 
 371   0.0000       0.869476        23.6597 
 372   0.0000       0.878269        23.8989 
 373   0.0000       0.881257        23.9802 
 374   0.0000       0.883644        24.0452 
 375   0.0000       0.885501        24.0957 
 376   0.0000       0.887420        24.1479 
 377   0.0000       0.895028        24.3550 
 378   0.0000       0.900357        24.4999 
 379   0.0000       0.901091        24.5199 
 380   0.0000       0.905463        24.6389 
 381   0.0000       0.912410        24.8279 
 382   0.0000       0.916003        24.9257 
 383   0.0000       0.926989        25.2247 
 384   0.0000       0.935161        25.4470 
 385   0.0000       0.946111        25.7450 
 386   0.0000       0.952447        25.9174 
 387   0.0000       0.958758        26.0891 
 388   0.0000       0.960710        26.1423 
 389   0.0000       0.965029        26.2598 
 390   0.0000       0.977798        26.6072 
 391   0.0000       0.992427        27.0053 
 392   0.0000       0.999796        27.2058 
 393   0.0000       1.012819        27.5602 
 394   0.0000       1.022721        27.8297 
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 874   0.0000       3.236361        88.0659 
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 877   0.0000       3.254532        88.5603 
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 963   0.0000       3.602214        98.0212 
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 975   0.0000       3.639692        99.0411 
 976   0.0000       3.643083        99.1333 
 977   0.0000       3.645767        99.2064 
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 985   0.0000       3.678332       100.0925 
 986   0.0000       3.681374       100.1753 
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 1023   0.0000       3.827144       104.1419 
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 1027   0.0000       3.853580       104.8612 
 1028   0.0000       3.855033       104.9008 
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 1036   0.0000       3.881793       105.6289 
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 1047   0.0000       3.959264       107.7370 
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 1054   0.0000       4.009866       109.1140 
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 1056   0.0000       4.021883       109.4410 
 1057   0.0000       4.025246       109.5325 
 1058   0.0000       4.030132       109.6655 
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 1060   0.0000       4.042290       109.9963 
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 1063   0.0000       4.060037       110.4792 
 1064   0.0000       4.069469       110.7359 
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 1066   0.0000       4.082743       111.0971 
 1067   0.0000       4.083293       111.1121 
 1068   0.0000       4.096037       111.4588 
 1069   0.0000       4.100227       111.5728 
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 1073   0.0000       4.131877       112.4341 
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 1075   0.0000       4.147575       112.8612 
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 1077   0.0000       4.152262       112.9888 
 1078   0.0000       4.155464       113.0759 
 1079   0.0000       4.160657       113.2172 
 1080   0.0000       4.168353       113.4266 
 1081   0.0000       4.171905       113.5233 
 1082   0.0000       4.173430       113.5648 
 1083   0.0000       4.178552       113.7042 
 1084   0.0000       4.187169       113.9386 
 1085   0.0000       4.189185       113.9935 
 1086   0.0000       4.195334       114.1608 
 1087   0.0000       4.198057       114.2349 
 1088   0.0000       4.202138       114.3460 
 1089   0.0000       4.208680       114.5240 
 1090   0.0000       4.214125       114.6722 
 1091   0.0000       4.220434       114.8438 
 1092   0.0000       4.221614       114.8760 
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 1096   0.0000       4.238104       115.3247 
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 1098   0.0000       4.253896       115.7544 
 1099   0.0000       4.260544       115.9353 
 1100   0.0000       4.264095       116.0319 
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 1105   0.0000       4.289314       116.7182 
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 1107   0.0000       4.293187       116.8236 
 1108   0.0000       4.294093       116.8482 
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 1118   0.0000       4.341300       118.1328 
 1119   0.0000       4.343233       118.1854 
 1120   0.0000       4.344321       118.2150 
 1121   0.0000       4.353057       118.4527 
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 1123   0.0000       4.363897       118.7477 
 1124   0.0000       4.365268       118.7850 
 1125   0.0000       4.374273       119.0300 
 1126   0.0000       4.375219       119.0558 
 1127   0.0000       4.380243       119.1925 
 1128   0.0000       4.390969       119.4843 
 1129   0.0000       4.403923       119.8368 
 1130   0.0000       4.405588       119.8821 
 1131   0.0000       4.409816       119.9972 
 1132   0.0000       4.414865       120.1346 
 1133   0.0000       4.423418       120.3673 
 1134   0.0000       4.433948       120.6539 
 1135   0.0000       4.435990       120.7094 
 1136   0.0000       4.442845       120.8960 
 1137   0.0000       4.443883       120.9242 
 1138   0.0000       4.451698       121.1369 
 1139   0.0000       4.454396       121.2103 
 1140   0.0000       4.464598       121.4879 
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 1143   0.0000       4.479717       121.8993 
 1144   0.0000       4.492242       122.2401 
 1145   0.0000       4.498577       122.4125 
 1146   0.0000       4.515442       122.8714 
 1147   0.0000       4.537165       123.4625 
 1148   0.0000       4.541629       123.5840 
 1149   0.0000       4.542660       123.6121 
 1150   0.0000       4.552362       123.8761 
 1151   0.0000       4.552841       123.8891 
 1152   0.0000       4.556365       123.9850 
 1153   0.0000       4.564715       124.2122 
 1154   0.0000       4.568178       124.3064 
 1155   0.0000       4.569777       124.3500 
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 1157   0.0000       4.580388       124.6387 
 1158   0.0000       4.587614       124.8353 
 1159   0.0000       4.592671       124.9729 
 1160   0.0000       4.597251       125.0976 
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 1165   0.0000       4.623460       125.8107 
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 1167   0.0000       4.629282       125.9692 
 1168   0.0000       4.638599       126.2227 
 1169   0.0000       4.649940       126.5313 
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 1173   0.0000       4.670455       127.0895 
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 1176   0.0000       4.694336       127.7394 
 1177   0.0000       4.697520       127.8260 
 1178   0.0000       4.715983       128.3284 
 1179   0.0000       4.721618       128.4818 
 1180   0.0000       4.723010       128.5196 
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 1183   0.0000       4.745490       129.1313 
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 1185   0.0000       4.761897       129.5778 
 1186   0.0000       4.775409       129.9455 
 1187   0.0000       4.789487       130.3286 
 1188   0.0000       4.794968       130.4777 
 1189   0.0000       4.800765       130.6355 
 1190   0.0000       4.805693       130.7695 
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 1192   0.0000       4.813999       130.9956 
 1193   0.0000       4.821327       131.1950 
 1194   0.0000       4.828547       131.3915 
 1195   0.0000       4.835265       131.5742 
 1196   0.0000       4.841986       131.7571 
 1197   0.0000       4.843943       131.8104 
 1198   0.0000       4.852278       132.0372 
 1199   0.0000       4.856749       132.1589 
 1200   0.0000       4.868289       132.4729 
 1201   0.0000       4.889042       133.0376 
 1202   0.0000       4.904894       133.4689 
 1203   0.0000       4.910557       133.6230 
 1204   0.0000       4.915025       133.7446 
 1205   0.0000       4.935313       134.2967 
 1206   0.0000       4.951467       134.7363 
 1207   0.0000       4.954532       134.8197 
 1208   0.0000       5.005798       136.2147 
 1209   0.0000       5.006245       136.2269 
 1210   0.0000       5.035742       137.0295 
 1211   0.0000       5.048721       137.3827 
 1212   0.0000       5.054418       137.5377 
 1213   0.0000       5.077896       138.1766 
 1214   0.0000       5.093402       138.5985 
 1215   0.0000       5.101541       138.8200 
 1216   0.0000       5.112320       139.1133 
 1217   0.0000       5.114696       139.1780 
 1218   0.0000       5.143394       139.9589 
 1219   0.0000       5.160621       140.4276 
 1220   0.0000       5.177059       140.8749 
 1221   0.0000       5.179710       140.9471 
 1222   0.0000       5.184051       141.0652 
 1223   0.0000       5.186245       141.1249 
 1224   0.0000       5.189784       141.2212 
 1225   0.0000       5.196750       141.4108 
 1226   0.0000       5.201446       141.5386 
 1227   0.0000       5.208358       141.7266 
 1228   0.0000       5.219538       142.0308 
 1229   0.0000       5.222949       142.1237 
 1230   0.0000       5.227678       142.2523 
 1231   0.0000       5.228001       142.2612 
 1232   0.0000       5.236992       142.5058 
 1233   0.0000       5.240016       142.5881 
 1234   0.0000       5.251401       142.8979 
 1235   0.0000       5.272744       143.4786 
 1236   0.0000       5.277037       143.5955 
 1237   0.0000       5.280842       143.6990 
 1238   0.0000       5.289374       143.9312 
 1239   0.0000       5.296811       144.1336 
 1240   0.0000       5.311461       144.5322 
 1241   0.0000       5.323252       144.8531 
 1242   0.0000       5.330926       145.0619 
 1243   0.0000       5.339850       145.3047 
 1244   0.0000       5.353792       145.6841 
 1245   0.0000       5.360907       145.8777 
 1246   0.0000       5.371573       146.1679 
 1247   0.0000       5.386605       146.5770 
 1248   0.0000       5.388742       146.6351 
 1249   0.0000       5.409325       147.1952 
 1250   0.0000       5.413395       147.3060 
 1251   0.0000       5.420007       147.4859 
 1252   0.0000       5.430204       147.7634 
 1253   0.0000       5.432946       147.8380 
 1254   0.0000       5.436262       147.9282 
 1255   0.0000       5.442710       148.1037 
 1256   0.0000       5.460403       148.5851 
 1257   0.0000       5.473255       148.9348 
 1258   0.0000       5.486972       149.3081 
 1259   0.0000       5.522947       150.2870 
 1260   0.0000      23.225749       632.0048 
 1261   0.0000      23.295534       633.9037 
 1262   0.0000      23.307917       634.2407 
 1263   0.0000      23.321786       634.6181 
 1264   0.0000      23.387693       636.4115 
 1265   0.0000      23.435789       637.7202 
 1266   0.0000      23.466958       638.5684 
 1267   0.0000      23.489829       639.1907 
 1268   0.0000      23.559829       641.0955 
 1269   0.0000      23.573170       641.4586 
 1270   0.0000      23.585685       641.7991 
 1271   0.0000      23.591908       641.9685 
 1272   0.0000      23.603598       642.2865 
 1273   0.0000      23.615312       642.6053 
 1274   0.0000      23.622461       642.7998 
 1275   0.0000      23.637594       643.2116 
 1276   0.0000      23.640280       643.2847 
 1277   0.0000      23.645467       643.4259 
 1278   0.0000      23.674283       644.2100 
 1279   0.0000      23.681542       644.4075 
 1280   0.0000      23.689910       644.6352 
 1281   0.0000      23.707123       645.1036 
 1282   0.0000      23.712710       645.2556 
 1283   0.0000      23.717220       645.3784 
 1284   0.0000      23.718189       645.4047 
 1285   0.0000      23.732022       645.7811 
 1286   0.0000      23.742814       646.0748 
 1287   0.0000      23.760753       646.5630 
 1288   0.0000      23.792129       647.4168 
 1289   0.0000      23.828897       648.4172 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.151903
   1 C :   -0.156094
   2 C :   -0.176188
   3 C :   -0.161738
   4 C :   -0.139726
   5 H :    0.083479
   6 H :    0.066189
   7 H :    0.079459
   8 H :    0.072827
   9 H :    0.075000
  10 H :    0.075644
  11 H :    0.089044
  12 H :    0.080322
  13 H :    0.069846
  14 H :    0.092233
  15 C :   -0.100193
  16 C :   -0.186911
  17 C :   -0.216328
  18 C :   -0.140183
  19 C :   -0.155906
  20 H :    0.008919
  21 H :    0.100906
  22 H :    0.077895
  23 H :    0.095711
  24 H :    0.091461
  25 H :    0.093706
  26 H :    0.085067
  27 H :    0.089448
  28 H :    0.082784
  29 H :    0.078658
  30 C :   -0.173493
  31 C :   -0.146542
  32 C :   -0.152450
  33 C :   -0.215838
  34 C :   -0.118791
  35 H :    0.098077
  36 H :    0.082226
  37 H :    0.075953
  38 H :    0.067694
  39 H :    0.086777
  40 H :    0.078678
  41 H :    0.079652
  42 H :    0.081175
  43 H :    0.102126
  44 H :    0.059474
  45 C :   -0.127366
  46 C :   -0.157708
  47 C :   -0.187270
  48 C :   -0.167611
  49 C :   -0.198682
  50 H :    0.088309
  51 H :    0.076452
  52 H :    0.090671
  53 H :    0.083589
  54 H :    0.081903
  55 H :    0.096637
  56 H :    0.085434
  57 H :    0.063128
  58 H :    0.087794
  59 H :    0.087665
  60 C :   -0.156170
  61 C :   -0.158158
  62 C :   -0.156555
  63 C :   -0.217913
  64 C :   -0.144364
  65 H :    0.084092
  66 H :    0.070793
  67 H :    0.085640
  68 H :    0.085035
  69 H :    0.087302
  70 H :    0.091545
  71 H :    0.111135
  72 H :    0.071193
  73 H :    0.057926
  74 H :    0.089377
  75 C :   -0.184613
  76 C :   -0.161996
  77 C :   -0.123044
  78 C :   -0.209367
  79 C :   -0.117123
  80 H :    0.081208
  81 H :    0.084113
  82 H :    0.094574
  83 H :    0.081379
  84 H :    0.084573
  85 H :    0.038047
  86 H :    0.079016
  87 H :    0.074825
  88 H :    0.090269
  89 H :    0.076170
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.257545
   1 C :   -0.253003
   2 C :   -0.231656
   3 C :   -0.215182
   4 C :   -0.228675
   5 H :    0.122053
   6 H :    0.125750
   7 H :    0.118464
   8 H :    0.119773
   9 H :    0.113050
  10 H :    0.120817
  11 H :    0.115171
  12 H :    0.115003
  13 H :    0.117889
  14 H :    0.115839
  15 C :   -0.228230
  16 C :   -0.247563
  17 C :   -0.261359
  18 C :   -0.253258
  19 C :   -0.246187
  20 H :    0.122422
  21 H :    0.116534
  22 H :    0.116892
  23 H :    0.123120
  24 H :    0.128571
  25 H :    0.123051
  26 H :    0.130124
  27 H :    0.122601
  28 H :    0.127060
  29 H :    0.111594
  30 C :   -0.244295
  31 C :   -0.251145
  32 C :   -0.247850
  33 C :   -0.256786
  34 C :   -0.230276
  35 H :    0.108105
  36 H :    0.129305
  37 H :    0.123875
  38 H :    0.129165
  39 H :    0.123582
  40 H :    0.121880
  41 H :    0.116306
  42 H :    0.127331
  43 H :    0.119236
  44 H :    0.126219
  45 C :   -0.246952
  46 C :   -0.243573
  47 C :   -0.231197
  48 C :   -0.255790
  49 C :   -0.240793
  50 H :    0.116775
  51 H :    0.127733
  52 H :    0.122331
  53 H :    0.127084
  54 H :    0.118276
  55 H :    0.114937
  56 H :    0.123364
  57 H :    0.123978
  58 H :    0.124565
  59 H :    0.124635
  60 C :   -0.234968
  61 C :   -0.228198
  62 C :   -0.221472
  63 C :   -0.252531
  64 C :   -0.273895
  65 H :    0.119330
  66 H :    0.125233
  67 H :    0.111348
  68 H :    0.111823
  69 H :    0.119933
  70 H :    0.123534
  71 H :    0.124077
  72 H :    0.135526
  73 H :    0.121053
  74 H :    0.119473
  75 C :   -0.239090
  76 C :   -0.228131
  77 C :   -0.239978
  78 C :   -0.227470
  79 C :   -0.231496
  80 H :    0.129318
  81 H :    0.110670
  82 H :    0.116303
  83 H :    0.116232
  84 H :    0.114674
  85 H :    0.123107
  86 H :    0.113358
  87 H :    0.120623
  88 H :    0.122870
  89 H :    0.115598

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.769049  s :     2.769049
      pz      :     1.012096  p :     3.017279
      px      :     1.001520
      py      :     1.003664
      dz2     :     0.119520  d :     0.427519
      dxz     :     0.064449
      dyz     :     0.100024
      dx2y2   :     0.027437
      dxy     :     0.116089
      f0      :     0.008816  f :     0.043699
      f+1     :     0.006522
      f-1     :     0.007288
      f+2     :     0.007957
      f-2     :     0.006647
      f+3     :     0.002105
      f-3     :     0.004363
  1 C s       :     2.773139  s :     2.773139
      pz      :     1.003306  p :     3.019548
      px      :     1.006385
      py      :     1.009858
      dz2     :     0.066536  d :     0.417827
      dxz     :     0.095918
      dyz     :     0.105493
      dx2y2   :     0.062569
      dxy     :     0.087311
      f0      :     0.007425  f :     0.042489
      f+1     :     0.004865
      f-1     :     0.007903
      f+2     :     0.005457
      f-2     :     0.006884
      f+3     :     0.003404
      f-3     :     0.006551
  2 C s       :     2.776978  s :     2.776978
      pz      :     0.996169  p :     3.033046
      px      :     1.022601
      py      :     1.014277
      dz2     :     0.090566  d :     0.383005
      dxz     :     0.069595
      dyz     :     0.095047
      dx2y2   :     0.085946
      dxy     :     0.041852
      f0      :     0.005550  f :     0.038627
      f+1     :     0.007593
      f-1     :     0.005941
      f+2     :     0.005632
      f-2     :     0.006124
      f+3     :     0.004464
      f-3     :     0.003320
  3 C s       :     2.774531  s :     2.774531
      pz      :     1.001528  p :     3.036946
      px      :     1.016896
      py      :     1.018522
      dz2     :     0.083188  d :     0.365124
      dxz     :     0.091440
      dyz     :     0.057935
      dx2y2   :     0.065280
      dxy     :     0.067282
      f0      :     0.007260  f :     0.038581
      f+1     :     0.004440
      f-1     :     0.008550
      f+2     :     0.004535
      f-2     :     0.004045
      f+3     :     0.006195
      f-3     :     0.003557
  4 C s       :     2.768316  s :     2.768316
      pz      :     1.012846  p :     3.031439
      px      :     1.012082
      py      :     1.006511
      dz2     :     0.077515  d :     0.388683
      dxz     :     0.053843
      dyz     :     0.102434
      dx2y2   :     0.077770
      dxy     :     0.077122
      f0      :     0.006677  f :     0.040238
      f+1     :     0.004879
      f-1     :     0.006292
      f+2     :     0.003988
      f-2     :     0.008374
      f+3     :     0.003951
      f-3     :     0.006076
  5 H s       :     0.822489  s :     0.822489
      pz      :     0.013140  p :     0.055457
      px      :     0.026103
      py      :     0.016214
  6 H s       :     0.816151  s :     0.816151
      pz      :     0.012876  p :     0.058099
      px      :     0.024336
      py      :     0.020887
  7 H s       :     0.823377  s :     0.823377
      pz      :     0.022194  p :     0.058159
      px      :     0.016845
      py      :     0.019120
  8 H s       :     0.824728  s :     0.824728
      pz      :     0.015148  p :     0.055499
      px      :     0.025398
      py      :     0.014953
  9 H s       :     0.823056  s :     0.823056
      pz      :     0.013983  p :     0.063894
      px      :     0.034979
      py      :     0.014932
 10 H s       :     0.818759  s :     0.818759
      pz      :     0.017365  p :     0.060424
      px      :     0.014888
      py      :     0.028172
 11 H s       :     0.822293  s :     0.822293
      pz      :     0.020830  p :     0.062536
      px      :     0.027960
      py      :     0.013745
 12 H s       :     0.817769  s :     0.817769
      pz      :     0.015360  p :     0.067229
      px      :     0.020324
      py      :     0.031545
 13 H s       :     0.815947  s :     0.815947
      pz      :     0.025462  p :     0.066164
      px      :     0.017551
      py      :     0.023152
 14 H s       :     0.822885  s :     0.822885
      pz      :     0.014546  p :     0.061276
      px      :     0.032263
      py      :     0.014467
 15 C s       :     2.774802  s :     2.774802
      pz      :     1.010668  p :     3.031210
      px      :     1.006006
      py      :     1.014535
      dz2     :     0.100458  d :     0.382423
      dxz     :     0.059713
      dyz     :     0.049803
      dx2y2   :     0.068218
      dxy     :     0.104232
      f0      :     0.003776  f :     0.039795
      f+1     :     0.005110
      f-1     :     0.003512
      f+2     :     0.007619
      f-2     :     0.008153
      f+3     :     0.006245
      f-3     :     0.005381
 16 C s       :     2.778549  s :     2.778549
      pz      :     1.015453  p :     3.028310
      px      :     1.003354
      py      :     1.009502
      dz2     :     0.059228  d :     0.399725
      dxz     :     0.097958
      dyz     :     0.089391
      dx2y2   :     0.094757
      dxy     :     0.058391
      f0      :     0.006313  f :     0.040979
      f+1     :     0.006093
      f-1     :     0.004929
      f+2     :     0.005887
      f-2     :     0.005448
      f+3     :     0.005281
      f-3     :     0.007027
 17 C s       :     2.772961  s :     2.772961
      pz      :     1.020458  p :     3.030063
      px      :     0.995272
      py      :     1.014333
      dz2     :     0.097707  d :     0.415794
      dxz     :     0.035737
      dyz     :     0.096019
      dx2y2   :     0.089309
      dxy     :     0.097021
      f0      :     0.003848  f :     0.042541
      f+1     :     0.003875
      f-1     :     0.007529
      f+2     :     0.005127
      f-2     :     0.008636
      f+3     :     0.005174
      f-3     :     0.008352
 18 C s       :     2.757647  s :     2.757647
      pz      :     1.005714  p :     3.027906
      px      :     1.018200
      py      :     1.003992
      dz2     :     0.067699  d :     0.423195
      dxz     :     0.075644
      dyz     :     0.100020
      dx2y2   :     0.081740
      dxy     :     0.098092
      f0      :     0.004232  f :     0.044510
      f+1     :     0.007705
      f-1     :     0.005018
      f+2     :     0.004958
      f-2     :     0.007502
      f+3     :     0.009018
      f-3     :     0.006077
 19 C s       :     2.756705  s :     2.756705
      pz      :     1.009410  p :     3.031755
      px      :     1.020802
      py      :     1.001543
      dz2     :     0.051527  d :     0.413439
      dxz     :     0.098749
      dyz     :     0.096788
      dx2y2   :     0.085793
      dxy     :     0.080582
      f0      :     0.004126  f :     0.044288
      f+1     :     0.005815
      f-1     :     0.007873
      f+2     :     0.006592
      f-2     :     0.005119
      f+3     :     0.007743
      f-3     :     0.007020
 20 H s       :     0.814121  s :     0.814121
      pz      :     0.015327  p :     0.063457
      px      :     0.022711
      py      :     0.025419
 21 H s       :     0.822881  s :     0.822881
      pz      :     0.034594  p :     0.060585
      px      :     0.013604
      py      :     0.012386
 22 H s       :     0.825156  s :     0.825156
      pz      :     0.022705  p :     0.057953
      px      :     0.022902
      py      :     0.012345
 23 H s       :     0.822320  s :     0.822320
      pz      :     0.015712  p :     0.054560
      px      :     0.012155
      py      :     0.026693
 24 H s       :     0.820187  s :     0.820187
      pz      :     0.010042  p :     0.051243
      px      :     0.026987
      py      :     0.014214
 25 H s       :     0.818241  s :     0.818241
      pz      :     0.030253  p :     0.058708
      px      :     0.012595
      py      :     0.015860
 26 H s       :     0.809406  s :     0.809406
      pz      :     0.020651  p :     0.060470
      px      :     0.016436
      py      :     0.023383
 27 H s       :     0.819081  s :     0.819081
      pz      :     0.029958  p :     0.058317
      px      :     0.013006
      py      :     0.015354
 28 H s       :     0.817682  s :     0.817682
      pz      :     0.023073  p :     0.055258
      px      :     0.011984
      py      :     0.020201
 29 H s       :     0.822094  s :     0.822094
      pz      :     0.022792  p :     0.066312
      px      :     0.028211
      py      :     0.015309
 30 C s       :     2.759018  s :     2.759018
      pz      :     1.017497  p :     3.024794
      px      :     0.997965
      py      :     1.009333
      dz2     :     0.080883  d :     0.416365
      dxz     :     0.072277
      dyz     :     0.111563
      dx2y2   :     0.078334
      dxy     :     0.073308
      f0      :     0.008611  f :     0.044119
      f+1     :     0.006410
      f-1     :     0.005850
      f+2     :     0.005280
      f-2     :     0.007624
      f+3     :     0.003767
      f-3     :     0.006577
 31 C s       :     2.766445  s :     2.766445
      pz      :     1.016978  p :     3.022177
      px      :     1.009567
      py      :     0.995632
      dz2     :     0.114888  d :     0.417723
      dxz     :     0.080343
      dyz     :     0.085216
      dx2y2   :     0.089274
      dxy     :     0.048002
      f0      :     0.007763  f :     0.044799
      f+1     :     0.007924
      f-1     :     0.008201
      f+2     :     0.006152
      f-2     :     0.007763
      f+3     :     0.005429
      f-3     :     0.001568
 32 C s       :     2.781585  s :     2.781585
      pz      :     0.990702  p :     3.014269
      px      :     1.012366
      py      :     1.011200
      dz2     :     0.059932  d :     0.410191
      dxz     :     0.107081
      dyz     :     0.102822
      dx2y2   :     0.058360
      dxy     :     0.081997
      f0      :     0.006185  f :     0.041805
      f+1     :     0.006170
      f-1     :     0.007617
      f+2     :     0.005215
      f-2     :     0.005947
      f+3     :     0.004238
      f-3     :     0.006433
 33 C s       :     2.771333  s :     2.771333
      pz      :     1.010538  p :     3.025730
      px      :     1.003540
      py      :     1.011652
      dz2     :     0.097693  d :     0.417214
      dxz     :     0.081810
      dyz     :     0.098953
      dx2y2   :     0.094444
      dxy     :     0.044314
      f0      :     0.006145  f :     0.042508
      f+1     :     0.008587
      f-1     :     0.006875
      f+2     :     0.007187
      f-2     :     0.005922
      f+3     :     0.002846
      f-3     :     0.004948
 34 C s       :     2.770297  s :     2.770297
      pz      :     1.007357  p :     3.030939
      px      :     1.013629
      py      :     1.009953
      dz2     :     0.083046  d :     0.387891
      dxz     :     0.096235
      dyz     :     0.069144
      dx2y2   :     0.076414
      dxy     :     0.063052
      f0      :     0.008068  f :     0.041148
      f+1     :     0.004741
      f-1     :     0.008324
      f+2     :     0.005259
      f-2     :     0.005389
      f+3     :     0.005299
      f-3     :     0.004069
 35 H s       :     0.821835  s :     0.821835
      pz      :     0.026219  p :     0.070059
      px      :     0.018155
      py      :     0.025686
 36 H s       :     0.818757  s :     0.818757
      pz      :     0.011914  p :     0.051939
      px      :     0.027808
      py      :     0.012217
 37 H s       :     0.815066  s :     0.815066
      pz      :     0.014492  p :     0.061059
      px      :     0.033691
      py      :     0.012877
 38 H s       :     0.820321  s :     0.820321
      pz      :     0.009705  p :     0.050514
      px      :     0.012871
      py      :     0.027937
 39 H s       :     0.825111  s :     0.825111
      pz      :     0.019982  p :     0.051307
      px      :     0.016305
      py      :     0.015020
 40 H s       :     0.823697  s :     0.823697
      pz      :     0.017014  p :     0.054423
      px      :     0.020092
      py      :     0.017317
 41 H s       :     0.821734  s :     0.821734
      pz      :     0.016798  p :     0.061960
      px      :     0.014172
      py      :     0.030990
 42 H s       :     0.820312  s :     0.820312
      pz      :     0.011126  p :     0.052358
      px      :     0.028143
      py      :     0.013088
 43 H s       :     0.819775  s :     0.819775
      pz      :     0.013891  p :     0.060988
      px      :     0.015501
      py      :     0.031597
 44 H s       :     0.816816  s :     0.816816
      pz      :     0.018734  p :     0.056964
      px      :     0.025285
      py      :     0.012945
 45 C s       :     2.772867  s :     2.772867
      pz      :     1.012120  p :     3.030027
      px      :     1.002348
      py      :     1.015559
      dz2     :     0.097989  d :     0.403317
      dxz     :     0.035721
      dyz     :     0.098674
      dx2y2   :     0.106065
      dxy     :     0.064867
      f0      :     0.004941  f :     0.040740
      f+1     :     0.005049
      f-1     :     0.006266
      f+2     :     0.006023
      f-2     :     0.006265
      f+3     :     0.007337
      f-3     :     0.004859
 46 C s       :     2.780148  s :     2.780148
      pz      :     1.007284  p :     3.020446
      px      :     1.000983
      py      :     1.012178
      dz2     :     0.050589  d :     0.403392
      dxz     :     0.065406
      dyz     :     0.101305
      dx2y2   :     0.087449
      dxy     :     0.098644
      f0      :     0.003471  f :     0.039587
      f+1     :     0.004809
      f-1     :     0.004822
      f+2     :     0.005435
      f-2     :     0.006105
      f+3     :     0.005929
      f-3     :     0.009017
 47 C s       :     2.787328  s :     2.787328
      pz      :     1.022782  p :     3.033763
      px      :     1.007696
      py      :     1.003284
      dz2     :     0.041834  d :     0.373387
      dxz     :     0.080438
      dyz     :     0.089667
      dx2y2   :     0.108332
      dxy     :     0.053116
      f0      :     0.004635  f :     0.036718
      f+1     :     0.003577
      f-1     :     0.005469
      f+2     :     0.005544
      f-2     :     0.004056
      f+3     :     0.007467
      f-3     :     0.005970
 48 C s       :     2.791105  s :     2.791105
      pz      :     1.013285  p :     3.030050
      px      :     1.005118
      py      :     1.011647
      dz2     :     0.107895  d :     0.396436
      dxz     :     0.039661
      dyz     :     0.063107
      dx2y2   :     0.085440
      dxy     :     0.100332
      f0      :     0.004688  f :     0.038199
      f+1     :     0.003294
      f-1     :     0.004507
      f+2     :     0.006475
      f-2     :     0.006851
      f+3     :     0.005124
      f-3     :     0.007259
 49 C s       :     2.794692  s :     2.794692
      pz      :     1.008901  p :     3.020701
      px      :     1.009807
      py      :     1.001994
      dz2     :     0.063612  d :     0.386671
      dxz     :     0.098676
      dyz     :     0.067993
      dx2y2   :     0.083945
      dxy     :     0.072444
      f0      :     0.005973  f :     0.038729
      f+1     :     0.004672
      f-1     :     0.005287
      f+2     :     0.005977
      f-2     :     0.005002
      f+3     :     0.007003
      f-3     :     0.004814
 50 H s       :     0.820166  s :     0.820166
      pz      :     0.031944  p :     0.063059
      px      :     0.015450
      py      :     0.015665
 51 H s       :     0.817523  s :     0.817523
      pz      :     0.011903  p :     0.054744
      px      :     0.031663
      py      :     0.011178
 52 H s       :     0.817699  s :     0.817699
      pz      :     0.019169  p :     0.059970
      px      :     0.021341
      py      :     0.019461
 53 H s       :     0.820722  s :     0.820722
      pz      :     0.025628  p :     0.052194
      px      :     0.011618
      py      :     0.014948
 54 H s       :     0.822760  s :     0.822760
      pz      :     0.022517  p :     0.058965
      px      :     0.012360
      py      :     0.024088
 55 H s       :     0.823576  s :     0.823576
      pz      :     0.017654  p :     0.061487
      px      :     0.030568
      py      :     0.013265
 56 H s       :     0.819569  s :     0.819569
      pz      :     0.034456  p :     0.057067
      px      :     0.011560
      py      :     0.011052
 57 H s       :     0.823268  s :     0.823268
      pz      :     0.011709  p :     0.052753
      px      :     0.025889
      py      :     0.015155
 58 H s       :     0.823867  s :     0.823867
      pz      :     0.019398  p :     0.051569
      px      :     0.021662
      py      :     0.010508
 59 H s       :     0.821618  s :     0.821618
      pz      :     0.013303  p :     0.053748
      px      :     0.013471
      py      :     0.026974
 60 C s       :     2.781782  s :     2.781782
      pz      :     1.011486  p :     3.019999
      px      :     1.004018
      py      :     1.004495
      dz2     :     0.094398  d :     0.393313
      dxz     :     0.086444
      dyz     :     0.041549
      dx2y2   :     0.098886
      dxy     :     0.072035
      f0      :     0.004159  f :     0.039874
      f+1     :     0.006308
      f-1     :     0.005575
      f+2     :     0.003852
      f-2     :     0.007685
      f+3     :     0.006537
      f-3     :     0.005758
 61 C s       :     2.766545  s :     2.766545
      pz      :     1.016638  p :     3.046328
      px      :     1.003510
      py      :     1.026180
      dz2     :     0.064969  d :     0.376664
      dxz     :     0.089213
      dyz     :     0.077073
      dx2y2   :     0.077020
      dxy     :     0.068389
      f0      :     0.008107  f :     0.038660
      f+1     :     0.005129
      f-1     :     0.002963
      f+2     :     0.006667
      f-2     :     0.005717
      f+3     :     0.004837
      f-3     :     0.005240
 62 C s       :     2.800871  s :     2.800871
      pz      :     1.011944  p :     3.022926
      px      :     0.993355
      py      :     1.017627
      dz2     :     0.097599  d :     0.362956
      dxz     :     0.058704
      dyz     :     0.042874
      dx2y2   :     0.076699
      dxy     :     0.087079
      f0      :     0.003537  f :     0.034719
      f+1     :     0.004260
      f-1     :     0.005333
      f+2     :     0.006768
      f-2     :     0.004503
      f+3     :     0.006429
      f-3     :     0.003890
 63 C s       :     2.801798  s :     2.801798
      pz      :     1.018560  p :     3.019707
      px      :     0.987234
      py      :     1.013913
      dz2     :     0.078898  d :     0.391764
      dxz     :     0.112330
      dyz     :     0.063635
      dx2y2   :     0.086533
      dxy     :     0.050368
      f0      :     0.007779  f :     0.039263
      f+1     :     0.006980
      f-1     :     0.004727
      f+2     :     0.005579
      f-2     :     0.004674
      f+3     :     0.004543
      f-3     :     0.004979
 64 C s       :     2.773657  s :     2.773657
      pz      :     1.017554  p :     3.025227
      px      :     0.995211
      py      :     1.012462
      dz2     :     0.090675  d :     0.431107
      dxz     :     0.083553
      dyz     :     0.086239
      dx2y2   :     0.059373
      dxy     :     0.111267
      f0      :     0.006465  f :     0.043903
      f+1     :     0.007789
      f-1     :     0.005260
      f+2     :     0.006289
      f-2     :     0.005902
      f+3     :     0.006922
      f-3     :     0.005276
 65 H s       :     0.820405  s :     0.820405
      pz      :     0.030333  p :     0.060265
      px      :     0.014292
      py      :     0.015640
 66 H s       :     0.821991  s :     0.821991
      pz      :     0.010246  p :     0.052776
      px      :     0.011989
      py      :     0.030541
 67 H s       :     0.820330  s :     0.820330
      pz      :     0.018877  p :     0.068322
      px      :     0.017325
      py      :     0.032120
 68 H s       :     0.821923  s :     0.821923
      pz      :     0.019002  p :     0.066254
      px      :     0.029670
      py      :     0.017582
 69 H s       :     0.823001  s :     0.823001
      pz      :     0.032168  p :     0.057066
      px      :     0.011298
      py      :     0.013600
 70 H s       :     0.820740  s :     0.820740
      pz      :     0.011410  p :     0.055726
      px      :     0.015884
      py      :     0.028433
 71 H s       :     0.822681  s :     0.822681
      pz      :     0.021794  p :     0.053242
      px      :     0.020723
      py      :     0.010726
 72 H s       :     0.817633  s :     0.817633
      pz      :     0.013969  p :     0.046841
      px      :     0.008814
      py      :     0.024058
 73 H s       :     0.826412  s :     0.826412
      pz      :     0.011363  p :     0.052536
      px      :     0.019881
      py      :     0.021292
 74 H s       :     0.822796  s :     0.822796
      pz      :     0.022260  p :     0.057731
      px      :     0.015598
      py      :     0.019873
 75 C s       :     2.777080  s :     2.777080
      pz      :     0.995211  p :     3.025899
      px      :     1.012560
      py      :     1.018129
      dz2     :     0.080813  d :     0.396611
      dxz     :     0.107763
      dyz     :     0.067404
      dx2y2   :     0.066100
      dxy     :     0.074531
      f0      :     0.007085  f :     0.039500
      f+1     :     0.007102
      f-1     :     0.004298
      f+2     :     0.005248
      f-2     :     0.005631
      f+3     :     0.004562
      f-3     :     0.005573
 76 C s       :     2.782134  s :     2.782134
      pz      :     0.996023  p :     3.034565
      px      :     1.003734
      py      :     1.034808
      dz2     :     0.088424  d :     0.373632
      dxz     :     0.090153
      dyz     :     0.064647
      dx2y2   :     0.035744
      dxy     :     0.094663
      f0      :     0.005158  f :     0.037800
      f+1     :     0.008692
      f-1     :     0.004718
      f+2     :     0.005929
      f-2     :     0.006332
      f+3     :     0.004917
      f-3     :     0.002054
 77 C s       :     2.782236  s :     2.782236
      pz      :     1.004900  p :     3.037630
      px      :     1.003083
      py      :     1.029647
      dz2     :     0.048638  d :     0.382415
      dxz     :     0.094192
      dyz     :     0.098607
      dx2y2   :     0.086512
      dxy     :     0.054465
      f0      :     0.005581  f :     0.037697
      f+1     :     0.009716
      f-1     :     0.001478
      f+2     :     0.005863
      f-2     :     0.004240
      f+3     :     0.002847
      f-3     :     0.007973
 78 C s       :     2.793368  s :     2.793368
      pz      :     0.995099  p :     3.036498
      px      :     1.000263
      py      :     1.041136
      dz2     :     0.095496  d :     0.362408
      dxz     :     0.091997
      dyz     :     0.049943
      dx2y2   :     0.035424
      dxy     :     0.089547
      f0      :     0.005239  f :     0.035196
      f+1     :     0.006839
      f-1     :     0.006202
      f+2     :     0.006074
      f-2     :     0.004517
      f+3     :     0.004076
      f-3     :     0.002248
 79 C s       :     2.782981  s :     2.782981
      pz      :     0.993306  p :     3.029773
      px      :     1.011068
      py      :     1.025399
      dz2     :     0.067613  d :     0.379753
      dxz     :     0.088676
      dyz     :     0.077151
      dx2y2   :     0.074679
      dxy     :     0.071635
      f0      :     0.008214  f :     0.038989
      f+1     :     0.006691
      f-1     :     0.003175
      f+2     :     0.005631
      f-2     :     0.003998
      f+3     :     0.004195
      f-3     :     0.007085
 80 H s       :     0.819167  s :     0.819167
      pz      :     0.011530  p :     0.051514
      px      :     0.012545
      py      :     0.027439
 81 H s       :     0.822420  s :     0.822420
      pz      :     0.023989  p :     0.066910
      px      :     0.018765
      py      :     0.024156
 82 H s       :     0.824152  s :     0.824152
      pz      :     0.012971  p :     0.059545
      px      :     0.018901
      py      :     0.027673
 83 H s       :     0.820955  s :     0.820955
      pz      :     0.016956  p :     0.062813
      px      :     0.019005
      py      :     0.026852
 84 H s       :     0.824638  s :     0.824638
      pz      :     0.019883  p :     0.060688
      px      :     0.012817
      py      :     0.027988
 85 H s       :     0.812841  s :     0.812841
      pz      :     0.022370  p :     0.064052
      px      :     0.013504
      py      :     0.028178
 86 H s       :     0.822911  s :     0.822911
      pz      :     0.014162  p :     0.063731
      px      :     0.018132
      py      :     0.031437
 87 H s       :     0.819359  s :     0.819359
      pz      :     0.013054  p :     0.060018
      px      :     0.024065
      py      :     0.022899
 88 H s       :     0.821496  s :     0.821496
      pz      :     0.019993  p :     0.055634
      px      :     0.012572
      py      :     0.023068
 89 H s       :     0.820490  s :     0.820490
      pz      :     0.015892  p :     0.063911
      px      :     0.015696
      py      :     0.032323


                      *****************************
                      * 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      6.1519     6.0000    -0.1519     3.8989     3.8989    -0.0000
  1 C      6.1561     6.0000    -0.1561     3.8942     3.8942     0.0000
  2 C      6.1762     6.0000    -0.1762     3.8942     3.8942     0.0000
  3 C      6.1617     6.0000    -0.1617     3.8962     3.8962    -0.0000
  4 C      6.1397     6.0000    -0.1397     3.9339     3.9339    -0.0000
  5 H      0.9165     1.0000     0.0835     0.9787     0.9787    -0.0000
  6 H      0.9338     1.0000     0.0662     0.9778     0.9778    -0.0000
  7 H      0.9205     1.0000     0.0795     0.9773     0.9773     0.0000
  8 H      0.9272     1.0000     0.0728     0.9748     0.9748    -0.0000
  9 H      0.9250     1.0000     0.0750     0.9934     0.9934     0.0000
 10 H      0.9244     1.0000     0.0756     0.9763     0.9763     0.0000
 11 H      0.9110     1.0000     0.0890     0.9765     0.9765    -0.0000
 12 H      0.9197     1.0000     0.0803     0.9848     0.9848     0.0000
 13 H      0.9302     1.0000     0.0698     0.9811     0.9811     0.0000
 14 H      0.9078     1.0000     0.0922     0.9746     0.9746     0.0000
 15 C      6.1002     6.0000    -0.1002     3.9292     3.9292    -0.0000
 16 C      6.1869     6.0000    -0.1869     3.8646     3.8646    -0.0000
 17 C      6.2163     6.0000    -0.2163     3.9120     3.9120    -0.0000
 18 C      6.1402     6.0000    -0.1402     3.8783     3.8783    -0.0000
 19 C      6.1559     6.0000    -0.1559     3.9005     3.9005    -0.0000
 20 H      0.9911     1.0000     0.0089     1.0315     1.0315     0.0000
 21 H      0.8991     1.0000     0.1009     0.9679     0.9679    -0.0000
 22 H      0.9221     1.0000     0.0779     0.9761     0.9761     0.0000
 23 H      0.9043     1.0000     0.0957     0.9671     0.9671     0.0000
 24 H      0.9085     1.0000     0.0915     0.9659     0.9659     0.0000
 25 H      0.9063     1.0000     0.0937     0.9690     0.9690    -0.0000
 26 H      0.9149     1.0000     0.0851     0.9693     0.9693    -0.0000
 27 H      0.9106     1.0000     0.0894     0.9737     0.9737    -0.0000
 28 H      0.9172     1.0000     0.0828     0.9719     0.9719    -0.0000
 29 H      0.9213     1.0000     0.0787     0.9697     0.9697    -0.0000
 30 C      6.1735     6.0000    -0.1735     3.9011     3.9011    -0.0000
 31 C      6.1465     6.0000    -0.1465     3.8885     3.8885    -0.0000
 32 C      6.1524     6.0000    -0.1524     3.8662     3.8662     0.0000
 33 C      6.2158     6.0000    -0.2158     3.8860     3.8860     0.0000
 34 C      6.1188     6.0000    -0.1188     3.8914     3.8914     0.0000
 35 H      0.9019     1.0000     0.0981     0.9637     0.9637    -0.0000
 36 H      0.9178     1.0000     0.0822     0.9708     0.9708    -0.0000
 37 H      0.9240     1.0000     0.0760     0.9846     0.9846    -0.0000
 38 H      0.9323     1.0000     0.0677     0.9814     0.9814    -0.0000
 39 H      0.9132     1.0000     0.0868     0.9707     0.9707     0.0000
 40 H      0.9213     1.0000     0.0787     0.9761     0.9761     0.0000
 41 H      0.9203     1.0000     0.0797     0.9793     0.9793     0.0000
 42 H      0.9188     1.0000     0.0812     0.9708     0.9708     0.0000
 43 H      0.8979     1.0000     0.1021     0.9739     0.9739     0.0000
 44 H      0.9405     1.0000     0.0595     0.9874     0.9874     0.0000
 45 C      6.1274     6.0000    -0.1274     3.8939     3.8939    -0.0000
 46 C      6.1577     6.0000    -0.1577     3.8993     3.8993     0.0000
 47 C      6.1873     6.0000    -0.1873     3.8878     3.8878     0.0000
 48 C      6.1676     6.0000    -0.1676     3.8206     3.8206    -0.0000
 49 C      6.1987     6.0000    -0.1987     3.9213     3.9213    -0.0000
 50 H      0.9117     1.0000     0.0883     0.9754     0.9754     0.0000
 51 H      0.9235     1.0000     0.0765     0.9785     0.9785    -0.0000
 52 H      0.9093     1.0000     0.0907     0.9738     0.9738    -0.0000
 53 H      0.9164     1.0000     0.0836     0.9781     0.9781    -0.0000
 54 H      0.9181     1.0000     0.0819     0.9774     0.9774     0.0000
 55 H      0.9034     1.0000     0.0966     0.9717     0.9717    -0.0000
 56 H      0.9146     1.0000     0.0854     0.9670     0.9670    -0.0000
 57 H      0.9369     1.0000     0.0631     0.9711     0.9711    -0.0000
 58 H      0.9122     1.0000     0.0878     0.9726     0.9726    -0.0000
 59 H      0.9123     1.0000     0.0877     0.9735     0.9735    -0.0000
 60 C      6.1562     6.0000    -0.1562     3.8911     3.8911     0.0000
 61 C      6.1582     6.0000    -0.1582     3.9093     3.9093    -0.0000
 62 C      6.1566     6.0000    -0.1566     3.8953     3.8953     0.0000
 63 C      6.2179     6.0000    -0.2179     3.8619     3.8619     0.0000
 64 C      6.1444     6.0000    -0.1444     3.8392     3.8392     0.0000
 65 H      0.9159     1.0000     0.0841     0.9765     0.9765    -0.0000
 66 H      0.9292     1.0000     0.0708     0.9769     0.9769     0.0000
 67 H      0.9144     1.0000     0.0856     0.9777     0.9777    -0.0000
 68 H      0.9150     1.0000     0.0850     0.9809     0.9809     0.0000
 69 H      0.9127     1.0000     0.0873     0.9787     0.9787    -0.0000
 70 H      0.9085     1.0000     0.0915     0.9731     0.9731     0.0000
 71 H      0.8889     1.0000     0.1111     0.9690     0.9690    -0.0000
 72 H      0.9288     1.0000     0.0712     0.9708     0.9708     0.0000
 73 H      0.9421     1.0000     0.0579     0.9744     0.9744    -0.0000
 74 H      0.9106     1.0000     0.0894     0.9681     0.9681     0.0000
 75 C      6.1846     6.0000    -0.1846     3.9267     3.9267     0.0000
 76 C      6.1620     6.0000    -0.1620     3.8994     3.8994     0.0000
 77 C      6.1230     6.0000    -0.1230     3.7926     3.7926    -0.0000
 78 C      6.2094     6.0000    -0.2094     3.8793     3.8793     0.0000
 79 C      6.1171     6.0000    -0.1171     3.8915     3.8915     0.0000
 80 H      0.9188     1.0000     0.0812     0.9711     0.9711     0.0000
 81 H      0.9159     1.0000     0.0841     0.9835     0.9835    -0.0000
 82 H      0.9054     1.0000     0.0946     0.9739     0.9739    -0.0000
 83 H      0.9186     1.0000     0.0814     0.9761     0.9761    -0.0000
 84 H      0.9154     1.0000     0.0846     0.9741     0.9741     0.0000
 85 H      0.9620     1.0000     0.0380     1.0067     1.0067    -0.0000
 86 H      0.9210     1.0000     0.0790     0.9776     0.9776     0.0000
 87 H      0.9252     1.0000     0.0748     0.9760     0.9760     0.0000
 88 H      0.9097     1.0000     0.0903     0.9735     0.9735     0.0000
 89 H      0.9238     1.0000     0.0762     0.9822     0.9822     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9667 B(  0-C ,  4-C ) :   0.9874 B(  0-C ,  5-H ) :   0.9836 
B(  0-C ,  6-H ) :   0.9957 B(  1-C ,  2-C ) :   0.9775 B(  1-C ,  7-H ) :   0.9904 
B(  1-C ,  8-H ) :   0.9942 B(  2-C ,  3-C ) :   0.9665 B(  2-C ,  9-H ) :   0.9907 
B(  2-C , 10-H ) :   0.9935 B(  3-C ,  4-C ) :   0.9788 B(  3-C , 11-H ) :   0.9863 
B(  3-C , 12-H ) :   0.9942 B(  4-C , 13-H ) :   0.9981 B(  4-C , 14-H ) :   0.9839 
B( 15-C , 16-C ) :   0.9733 B( 15-C , 19-C ) :   0.9899 B( 15-C , 20-H ) :   1.0114 
B( 15-C , 21-H ) :   0.9807 B( 16-C , 17-C ) :   0.9487 B( 16-C , 22-H ) :   0.9985 
B( 16-C , 23-H ) :   0.9900 B( 17-C , 18-C ) :   0.9763 B( 17-C , 24-H ) :   0.9965 
B( 17-C , 25-H ) :   0.9904 B( 18-C , 19-C ) :   0.9599 B( 18-C , 26-H ) :   0.9918 
B( 18-C , 27-H ) :   0.9925 B( 19-C , 28-H ) :   0.9969 B( 19-C , 29-H ) :   0.9846 
B( 30-C , 31-C ) :   0.9710 B( 30-C , 34-C ) :   0.9696 B( 30-C , 35-H ) :   0.9970 
B( 30-C , 36-H ) :   0.9907 B( 31-C , 32-C ) :   0.9701 B( 31-C , 37-H ) :   0.9933 
B( 31-C , 38-H ) :   0.9882 B( 32-C , 33-C ) :   0.9529 B( 32-C , 39-H ) :   0.9905 
B( 32-C , 40-H ) :   1.0005 B( 33-C , 34-C ) :   0.9729 B( 33-C , 41-H ) :   0.9949 
B( 33-C , 42-H ) :   0.9985 B( 34-C , 43-H ) :   0.9809 B( 34-C , 44-H ) :   0.9960 
B( 45-C , 46-C ) :   0.9764 B( 45-C , 49-C ) :   0.9816 B( 45-C , 50-H ) :   0.9872 
B( 45-C , 51-H ) :   0.9955 B( 46-C , 47-C ) :   0.9817 B( 46-C , 52-H ) :   0.9908 
B( 46-C , 53-H ) :   0.9930 B( 47-C , 48-C ) :   0.9392 B( 47-C , 54-H ) :   0.9962 
B( 47-C , 55-H ) :   0.9908 B( 48-C , 49-C ) :   0.9658 B( 48-C , 56-H ) :   0.9881 
B( 48-C , 57-H ) :   0.9980 B( 49-C , 58-H ) :   0.9898 B( 49-C , 59-H ) :   0.9911 
B( 60-C , 61-C ) :   0.9692 B( 60-C , 64-C ) :   0.9578 B( 60-C , 65-H ) :   0.9951 
B( 60-C , 66-H ) :   0.9964 B( 61-C , 62-C ) :   0.9731 B( 61-C , 67-H ) :   0.9919 
B( 61-C , 68-H ) :   0.9944 B( 62-C , 63-C ) :   0.9693 B( 62-C , 69-H ) :   0.9879 
B( 62-C , 70-H ) :   0.9906 B( 63-C , 64-C ) :   0.9406 B( 63-C , 71-H ) :   0.9799 
B( 63-C , 72-H ) :   1.0016 B( 64-C , 73-H ) :   0.9950 B( 64-C , 74-H ) :   0.9980 
B( 75-C , 76-C ) :   0.9817 B( 75-C , 79-C ) :   0.9806 B( 75-C , 80-H ) :   0.9966 
B( 75-C , 81-H ) :   0.9969 B( 76-C , 77-C ) :   0.9400 B( 76-C , 82-H ) :   0.9897 
B( 76-C , 83-H ) :   1.0006 B( 77-C , 78-C ) :   0.9329 B( 77-C , 84-H ) :   0.9923 
B( 77-C , 85-H ) :   1.0051 B( 78-C , 79-C ) :   0.9701 B( 78-C , 86-H ) :   0.9965 
B( 78-C , 87-H ) :   0.9957 B( 79-C , 88-H ) :   0.9881 B( 79-C , 89-H ) :   0.9933 


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

Total SCF time: 0 days 0 hours 3 min 59 sec 

Total time                  ....     239.944 sec
Sum of individual times     ....     236.080 sec  ( 98.4%)

Fock matrix formation       ....     222.405 sec  ( 92.7%)
  Split-RI-J                ....      20.654 sec  (  9.3% of F)
  Chain of spheres X        ....     200.864 sec  ( 90.3% of F)
Diagonalization             ....       2.052 sec  (  0.9%)
Density matrix formation    ....       0.313 sec  (  0.1%)
Population analysis         ....       0.533 sec  (  0.2%)
Initial guess               ....       1.994 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.539 sec  (  0.6%)
SOSCF solution              ....       1.838 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 296.9 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.136 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    1.238 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 (    1.785 sec)
  Aux angular momentum 1               ... done (    2.802 sec)
  Aux angular momentum 2               ... done (    2.947 sec)
  Aux angular momentum 3               ... done (    1.923 sec)
  Aux angular momentum 4               ... done (    0.796 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.664 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.790 sec

IA-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.758 sec

  Phase 2 completed in     8.229 sec
RI-Integral transformation completed in    19.902 sec
Opening buffers                              ... done
Frozen core precalculation                   ... done

Starting loop over batches of integrals:

Operator 0  - window                       ... ( 30-119)x(120-1289)
Operator 0  - Memory available             ...  4500 MB
Operator 0  - Memory needed per MO         ...  56.8 MB
Operator 0  - Number of orbitals per batch ... 6
Operator 0  - Number of batches            ... 1

OPERATOR  0   PASS   0:  MOs    30 ...   35 +   36 ...   41 +   42 ...   47 +   48 ...   53
                            +   54 ...   59 +   60 ...   65 +   66 ...   71 +   72 ...   77
                            +   78 ...   83 +   84 ...   89 +   90 ...   95 +   96 ...  101
                            +  102 ...  107 +  108 ...  113 +  114 ...  119
  Reading integrals       ... ok
  Internal MO  32
  Internal MO  35
Closing buffer GIPV ( 0.18 GB; CompressionRatio= 1.00)
Time spent in pair loops =  1247.904 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.076521637 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                  ...    24105
Total number of batches                      ...      418
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4104.3 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6530e-01 (   9.2 sec)
     CP-SCF ITERATION   1:   3.5157e-02 (   9.3 sec)
     CP-SCF ITERATION   2:   7.9919e-03 (   9.4 sec)
     CP-SCF ITERATION   3:   1.6543e-03 (   9.4 sec)
     CP-SCF ITERATION   4:   5.0894e-04 (   9.5 sec)
     CP-SCF ITERATION   5:   9.3952e-05 (   9.4 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                  ...   402999
Total number of batches                      ...     6345
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 :   -0.159742
   1 C :   -0.164333
   2 C :   -0.183444
   3 C :   -0.169110
   4 C :   -0.148091
   5 H :    0.087372
   6 H :    0.070174
   7 H :    0.083421
   8 H :    0.076783
   9 H :    0.078466
  10 H :    0.079662
  11 H :    0.093067
  12 H :    0.084268
  13 H :    0.073909
  14 H :    0.096052
  15 C :   -0.108786
  16 C :   -0.195174
  17 C :   -0.226018
  18 C :   -0.147631
  19 C :   -0.164736
  20 H :    0.013351
  21 H :    0.105187
  22 H :    0.082302
  23 H :    0.099928
  24 H :    0.095732
  25 H :    0.098042
  26 H :    0.088987
  27 H :    0.093745
  28 H :    0.087366
  29 H :    0.082341
  30 C :   -0.181812
  31 C :   -0.153693
  32 C :   -0.161215
  33 C :   -0.222822
  34 C :   -0.126591
  35 H :    0.102057
  36 H :    0.086450
  37 H :    0.080132
  38 H :    0.071325
  39 H :    0.090524
  40 H :    0.082512
  41 H :    0.083562
  42 H :    0.084849
  43 H :    0.106227
  44 H :    0.062776
  45 C :   -0.134882
  46 C :   -0.165176
  47 C :   -0.194912
  48 C :   -0.175156
  49 C :   -0.206102
  50 H :    0.092109
  51 H :    0.080269
  52 H :    0.094521
  53 H :    0.087293
  54 H :    0.085672
  55 H :    0.100242
  56 H :    0.089158
  57 H :    0.067165
  58 H :    0.091533
  59 H :    0.091417
  60 C :   -0.163822
  61 C :   -0.165146
  62 C :   -0.163747
  63 C :   -0.225556
  64 C :   -0.152362
  65 H :    0.088044
  66 H :    0.074419
  67 H :    0.089277
  68 H :    0.088786
  69 H :    0.090903
  70 H :    0.095266
  71 H :    0.114916
  72 H :    0.074980
  73 H :    0.061716
  74 H :    0.093387
  75 C :   -0.191532
  76 C :   -0.170190
  77 C :   -0.129947
  78 C :   -0.216214
  79 C :   -0.125484
  80 H :    0.085018
  81 H :    0.087749
  82 H :    0.098302
  83 H :    0.085332
  84 H :    0.088854
  85 H :    0.040985
  86 H :    0.083106
  87 H :    0.078293
  88 H :    0.094094
  89 H :    0.080052
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.260733
   1 C :   -0.256398
   2 C :   -0.235368
   3 C :   -0.218796
   4 C :   -0.232044
   5 H :    0.123823
   6 H :    0.127330
   7 H :    0.120224
   8 H :    0.121452
   9 H :    0.114820
  10 H :    0.122502
  11 H :    0.116982
  12 H :    0.116769
  13 H :    0.119515
  14 H :    0.117638
  15 C :   -0.231966
  16 C :   -0.251248
  17 C :   -0.264933
  18 C :   -0.256350
  19 C :   -0.249261
  20 H :    0.124035
  21 H :    0.118362
  22 H :    0.118644
  23 H :    0.124852
  24 H :    0.130286
  25 H :    0.124781
  26 H :    0.131662
  27 H :    0.124309
  28 H :    0.128706
  29 H :    0.113200
  30 C :   -0.247448
  31 C :   -0.254234
  32 C :   -0.251594
  33 C :   -0.260133
  34 C :   -0.233760
  35 H :    0.109711
  36 H :    0.130939
  37 H :    0.125552
  38 H :    0.130812
  39 H :    0.125333
  40 H :    0.123578
  41 H :    0.118018
  42 H :    0.128915
  43 H :    0.121080
  44 H :    0.127711
  45 C :   -0.250009
  46 C :   -0.246968
  47 C :   -0.234946
  48 C :   -0.259323
  49 C :   -0.244711
  50 H :    0.118532
  51 H :    0.129414
  52 H :    0.124091
  53 H :    0.128859
  54 H :    0.120062
  55 H :    0.116769
  56 H :    0.125153
  57 H :    0.125721
  58 H :    0.126380
  59 H :    0.126461
  60 C :   -0.238615
  61 C :   -0.231138
  62 C :   -0.225443
  63 C :   -0.256523
  64 C :   -0.276680
  65 H :    0.121072
  66 H :    0.126868
  67 H :    0.113056
  68 H :    0.113587
  69 H :    0.121808
  70 H :    0.125375
  71 H :    0.126036
  72 H :    0.137095
  73 H :    0.122626
  74 H :    0.121190
  75 C :   -0.242351
  76 C :   -0.231647
  77 C :   -0.243341
  78 C :   -0.231316
  79 C :   -0.234831
  80 H :    0.130986
  81 H :    0.112434
  82 H :    0.118130
  83 H :    0.117948
  84 H :    0.116539
  85 H :    0.124794
  86 H :    0.115133
  87 H :    0.122426
  88 H :    0.124680
  89 H :    0.117341

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.767253  s :     2.767253
      pz      :     1.002043  p :     2.991609
      px      :     0.994446
      py      :     0.995120
      dz2     :     0.123453  d :     0.452244
      dxz     :     0.069395
      dyz     :     0.105501
      dx2y2   :     0.033311
      dxy     :     0.120584
      f0      :     0.009566  f :     0.049627
      f+1     :     0.007267
      f-1     :     0.008478
      f+2     :     0.008743
      f-2     :     0.007524
      f+3     :     0.002848
      f-3     :     0.005201
  1 C s       :     2.771372  s :     2.771372
      pz      :     0.994589  p :     2.993842
      px      :     0.998410
      py      :     1.000843
      dz2     :     0.071571  d :     0.442809
      dxz     :     0.100789
      dyz     :     0.110674
      dx2y2   :     0.067447
      dxy     :     0.092328
      f0      :     0.008154  f :     0.048375
      f+1     :     0.005622
      f-1     :     0.008806
      f+2     :     0.006279
      f-2     :     0.008041
      f+3     :     0.004197
      f-3     :     0.007277
  2 C s       :     2.775233  s :     2.775233
      pz      :     0.986537  p :     3.006714
      px      :     1.014240
      py      :     1.005937
      dz2     :     0.095721  d :     0.409039
      dxz     :     0.074765
      dyz     :     0.099636
      dx2y2   :     0.090940
      dxy     :     0.047977
      f0      :     0.006612  f :     0.044382
      f+1     :     0.008394
      f-1     :     0.006684
      f+2     :     0.006376
      f-2     :     0.006901
      f+3     :     0.005314
      f-3     :     0.004101
  3 C s       :     2.772842  s :     2.772842
      pz      :     0.992184  p :     3.010513
      px      :     1.008441
      py      :     1.009888
      dz2     :     0.088817  d :     0.391197
      dxz     :     0.096060
      dyz     :     0.062842
      dx2y2   :     0.070327
      dxy     :     0.073151
      f0      :     0.008196  f :     0.044244
      f+1     :     0.005354
      f-1     :     0.009265
      f+2     :     0.005213
      f-2     :     0.004761
      f+3     :     0.007112
      f-3     :     0.004344
  4 C s       :     2.766573  s :     2.766573
      pz      :     1.003949  p :     3.005221
      px      :     1.003995
      py      :     0.997277
      dz2     :     0.082618  d :     0.414237
      dxz     :     0.059082
      dyz     :     0.107447
      dx2y2   :     0.082556
      dxy     :     0.082533
      f0      :     0.007385  f :     0.046013
      f+1     :     0.005609
      f-1     :     0.007322
      f+2     :     0.004796
      f-2     :     0.009160
      f+3     :     0.004842
      f-3     :     0.006899
  5 H s       :     0.815182  s :     0.815182
      pz      :     0.014588  p :     0.060995
      px      :     0.028433
      py      :     0.017973
  6 H s       :     0.808817  s :     0.808817
      pz      :     0.014286  p :     0.063853
      px      :     0.026555
      py      :     0.023013
  7 H s       :     0.816009  s :     0.816009
      pz      :     0.024377  p :     0.063767
      px      :     0.018482
      py      :     0.020908
  8 H s       :     0.817370  s :     0.817370
      pz      :     0.016848  p :     0.061178
      px      :     0.027760
      py      :     0.016570
  9 H s       :     0.815676  s :     0.815676
      pz      :     0.015437  p :     0.069504
      px      :     0.037750
      py      :     0.016318
 10 H s       :     0.811313  s :     0.811313
      pz      :     0.019100  p :     0.066185
      px      :     0.016326
      py      :     0.030759
 11 H s       :     0.814935  s :     0.814935
      pz      :     0.022702  p :     0.068084
      px      :     0.030271
      py      :     0.015110
 12 H s       :     0.810423  s :     0.810423
      pz      :     0.016736  p :     0.072809
      px      :     0.021992
      py      :     0.034080
 13 H s       :     0.808641  s :     0.808641
      pz      :     0.027713  p :     0.071845
      px      :     0.019071
      py      :     0.025061
 14 H s       :     0.815606  s :     0.815606
      pz      :     0.015953  p :     0.066756
      px      :     0.034876
      py      :     0.015927
 15 C s       :     2.773149  s :     2.773149
      pz      :     1.002364  p :     3.004109
      px      :     0.996524
      py      :     1.005222
      dz2     :     0.105195  d :     0.409123
      dxz     :     0.065629
      dyz     :     0.055704
      dx2y2   :     0.073570
      dxy     :     0.109023
      f0      :     0.004806  f :     0.045585
      f+1     :     0.005891
      f-1     :     0.004247
      f+2     :     0.008379
      f-2     :     0.008950
      f+3     :     0.007138
      f-3     :     0.006174
 16 C s       :     2.776872  s :     2.776872
      pz      :     1.006593  p :     3.001648
      px      :     0.994307
      py      :     1.000748
      dz2     :     0.064275  d :     0.425917
      dxz     :     0.103037
      dyz     :     0.094963
      dx2y2   :     0.099900
      dxy     :     0.063742
      f0      :     0.007038  f :     0.046811
      f+1     :     0.006834
      f-1     :     0.005723
      f+2     :     0.007126
      f-2     :     0.006311
      f+3     :     0.006019
      f-3     :     0.007760
 17 C s       :     2.771271  s :     2.771271
      pz      :     1.011999  p :     3.003343
      px      :     0.986780
      py      :     1.004565
      dz2     :     0.102615  d :     0.441830
      dxz     :     0.041544
      dyz     :     0.101352
      dx2y2   :     0.094027
      dxy     :     0.102293
      f0      :     0.004701  f :     0.048488
      f+1     :     0.004599
      f-1     :     0.008541
      f+2     :     0.005938
      f-2     :     0.009377
      f+3     :     0.006050
      f-3     :     0.009282
 18 C s       :     2.755935  s :     2.755935
      pz      :     0.997558  p :     3.000959
      px      :     1.008301
      py      :     0.995100
      dz2     :     0.073132  d :     0.448944
      dxz     :     0.081078
      dyz     :     0.104984
      dx2y2   :     0.086314
      dxy     :     0.103436
      f0      :     0.005089  f :     0.050512
      f+1     :     0.008484
      f-1     :     0.005881
      f+2     :     0.005753
      f-2     :     0.008519
      f+3     :     0.009818
      f-3     :     0.006967
 19 C s       :     2.755030  s :     2.755030
      pz      :     1.000821  p :     3.004705
      px      :     1.011638
      py      :     0.992246
      dz2     :     0.056814  d :     0.439311
      dxz     :     0.104066
      dyz     :     0.101835
      dx2y2   :     0.090758
      dxy     :     0.085838
      f0      :     0.004910  f :     0.050216
      f+1     :     0.006593
      f-1     :     0.008620
      f+2     :     0.007615
      f-2     :     0.006187
      f+3     :     0.008519
      f-3     :     0.007772
 20 H s       :     0.806544  s :     0.806544
      pz      :     0.016832  p :     0.069421
      px      :     0.024814
      py      :     0.027774
 21 H s       :     0.815360  s :     0.815360
      pz      :     0.037414  p :     0.066277
      px      :     0.015029
      py      :     0.013834
 22 H s       :     0.817572  s :     0.817572
      pz      :     0.024818  p :     0.063784
      px      :     0.025108
      py      :     0.013859
 23 H s       :     0.814798  s :     0.814798
      pz      :     0.017444  p :     0.060350
      px      :     0.013586
      py      :     0.029320
 24 H s       :     0.812601  s :     0.812601
      pz      :     0.011542  p :     0.057113
      px      :     0.029631
      py      :     0.015941
 25 H s       :     0.810712  s :     0.810712
      pz      :     0.033007  p :     0.064508
      px      :     0.013992
      py      :     0.017508
 26 H s       :     0.801948  s :     0.801948
      pz      :     0.022559  p :     0.066390
      px      :     0.018128
      py      :     0.025703
 27 H s       :     0.811692  s :     0.811692
      pz      :     0.032522  p :     0.063999
      px      :     0.014486
      py      :     0.016992
 28 H s       :     0.810188  s :     0.810188
      pz      :     0.025313  p :     0.061106
      px      :     0.013559
      py      :     0.022234
 29 H s       :     0.814705  s :     0.814705
      pz      :     0.024682  p :     0.072094
      px      :     0.030646
      py      :     0.016767
 30 C s       :     2.757251  s :     2.757251
      pz      :     1.008223  p :     2.998505
      px      :     0.990142
      py      :     1.000140
      dz2     :     0.086191  d :     0.441677
      dxz     :     0.077074
      dyz     :     0.116262
      dx2y2   :     0.083231
      dxy     :     0.078919
      f0      :     0.009385  f :     0.050016
      f+1     :     0.007146
      f-1     :     0.006969
      f+2     :     0.006056
      f-2     :     0.008402
      f+3     :     0.004692
      f-3     :     0.007365
 31 C s       :     2.764708  s :     2.764708
      pz      :     1.006767  p :     2.995856
      px      :     1.001694
      py      :     0.987395
      dz2     :     0.119110  d :     0.442966
      dxz     :     0.085172
      dyz     :     0.090623
      dx2y2   :     0.094323
      dxy     :     0.053738
      f0      :     0.008582  f :     0.050704
      f+1     :     0.008720
      f-1     :     0.009273
      f+2     :     0.006969
      f-2     :     0.008563
      f+3     :     0.006286
      f-3     :     0.002311
 32 C s       :     2.779843  s :     2.779843
      pz      :     0.982282  p :     2.988669
      px      :     1.004066
      py      :     1.002320
      dz2     :     0.065008  d :     0.435445
      dxz     :     0.112071
      dyz     :     0.107973
      dx2y2   :     0.063201
      dxy     :     0.087193
      f0      :     0.006906  f :     0.047637
      f+1     :     0.006960
      f-1     :     0.008398
      f+2     :     0.006003
      f-2     :     0.007289
      f+3     :     0.004978
      f-3     :     0.007102
 33 C s       :     2.769561  s :     2.769561
      pz      :     1.000569  p :     2.999605
      px      :     0.995574
      py      :     1.003462
      dz2     :     0.102582  d :     0.442569
      dxz     :     0.086871
      dyz     :     0.103571
      dx2y2   :     0.099241
      dxy     :     0.050304
      f0      :     0.007208  f :     0.048397
      f+1     :     0.009433
      f-1     :     0.007648
      f+2     :     0.007975
      f-2     :     0.006744
      f+3     :     0.003633
      f-3     :     0.005755
 34 C s       :     2.768634  s :     2.768634
      pz      :     0.997953  p :     3.004417
      px      :     1.004937
      py      :     1.001527
      dz2     :     0.088636  d :     0.413755
      dxz     :     0.100907
      dyz     :     0.073937
      dx2y2   :     0.081384
      dxy     :     0.068890
      f0      :     0.009003  f :     0.046954
      f+1     :     0.005698
      f-1     :     0.009064
      f+2     :     0.005961
      f-2     :     0.006122
      f+3     :     0.006220
      f-3     :     0.004886
 35 H s       :     0.814484  s :     0.814484
      pz      :     0.028370  p :     0.075805
      px      :     0.019685
      py      :     0.027750
 36 H s       :     0.811416  s :     0.811416
      pz      :     0.013407  p :     0.057645
      px      :     0.030501
      py      :     0.013737
 37 H s       :     0.807724  s :     0.807724
      pz      :     0.015943  p :     0.066724
      px      :     0.036529
      py      :     0.014253
 38 H s       :     0.812966  s :     0.812966
      pz      :     0.011127  p :     0.056222
      px      :     0.014440
      py      :     0.030655
 39 H s       :     0.817779  s :     0.817779
      pz      :     0.022134  p :     0.056888
      px      :     0.018085
      py      :     0.016669
 40 H s       :     0.816286  s :     0.816286
      pz      :     0.018941  p :     0.060136
      px      :     0.022047
      py      :     0.019148
 41 H s       :     0.814321  s :     0.814321
      pz      :     0.018452  p :     0.067661
      px      :     0.015519
      py      :     0.033691
 42 H s       :     0.813000  s :     0.813000
      pz      :     0.012595  p :     0.058085
      px      :     0.030917
      py      :     0.014574
 43 H s       :     0.812490  s :     0.812490
      pz      :     0.015319  p :     0.066430
      px      :     0.016979
      py      :     0.034132
 44 H s       :     0.809561  s :     0.809561
      pz      :     0.020707  p :     0.062728
      px      :     0.027605
      py      :     0.014416
 45 C s       :     2.771093  s :     2.771093
      pz      :     1.003619  p :     3.003791
      px      :     0.994664
      py      :     1.005508
      dz2     :     0.102900  d :     0.428526
      dxz     :     0.041575
      dyz     :     0.103310
      dx2y2   :     0.110705
      dxy     :     0.070036
      f0      :     0.005764  f :     0.046599
      f+1     :     0.005831
      f-1     :     0.007297
      f+2     :     0.006763
      f-2     :     0.007002
      f+3     :     0.008262
      f-3     :     0.005679
 46 C s       :     2.778380  s :     2.778380
      pz      :     0.999727  p :     2.994705
      px      :     0.992015
      py      :     1.002964
      dz2     :     0.056117  d :     0.428478
      dxz     :     0.070915
      dyz     :     0.105727
      dx2y2   :     0.092612
      dxy     :     0.103107
      f0      :     0.004241  f :     0.045405
      f+1     :     0.005510
      f-1     :     0.005685
      f+2     :     0.006341
      f-2     :     0.006898
      f+3     :     0.006912
      f-3     :     0.009817
 47 C s       :     2.785633  s :     2.785633
      pz      :     1.014274  p :     3.007526
      px      :     0.998842
      py      :     0.994410
      dz2     :     0.047135  d :     0.399365
      dxz     :     0.085638
      dyz     :     0.094812
      dx2y2   :     0.113600
      dxy     :     0.058180
      f0      :     0.005371  f :     0.042422
      f+1     :     0.004265
      f-1     :     0.006164
      f+2     :     0.006845
      f-2     :     0.004771
      f+3     :     0.008257
      f-3     :     0.006750
 48 C s       :     2.789321  s :     2.789321
      pz      :     1.005004  p :     3.003563
      px      :     0.996598
      py      :     1.001961
      dz2     :     0.112655  d :     0.422420
      dxz     :     0.045491
      dyz     :     0.068783
      dx2y2   :     0.090368
      dxy     :     0.105123
      f0      :     0.005722  f :     0.044019
      f+1     :     0.004026
      f-1     :     0.005282
      f+2     :     0.007219
      f-2     :     0.007590
      f+3     :     0.005910
      f-3     :     0.008269
 49 C s       :     2.792990  s :     2.792990
      pz      :     1.000269  p :     2.994995
      px      :     1.001067
      py      :     0.993659
      dz2     :     0.068647  d :     0.412267
      dxz     :     0.103319
      dyz     :     0.073579
      dx2y2   :     0.088661
      dxy     :     0.078061
      f0      :     0.006693  f :     0.044459
      f+1     :     0.005481
      f-1     :     0.006062
      f+2     :     0.006804
      f-2     :     0.006022
      f+3     :     0.007767
      f-3     :     0.005630
 50 H s       :     0.812871  s :     0.812871
      pz      :     0.034559  p :     0.068596
      px      :     0.016831
      py      :     0.017207
 51 H s       :     0.810234  s :     0.810234
      pz      :     0.013264  p :     0.060352
      px      :     0.034517
      py      :     0.012571
 52 H s       :     0.810387  s :     0.810387
      pz      :     0.020849  p :     0.065522
      px      :     0.023327
      py      :     0.021346
 53 H s       :     0.813402  s :     0.813402
      pz      :     0.028022  p :     0.057739
      px      :     0.012995
      py      :     0.016722
 54 H s       :     0.815358  s :     0.815358
      pz      :     0.024472  p :     0.064580
      px      :     0.013732
      py      :     0.026377
 55 H s       :     0.816266  s :     0.816266
      pz      :     0.019277  p :     0.066965
      px      :     0.033087
      py      :     0.014601
 56 H s       :     0.812017  s :     0.812017
      pz      :     0.037386  p :     0.062829
      px      :     0.012962
      py      :     0.012482
 57 H s       :     0.815610  s :     0.815610
      pz      :     0.013150  p :     0.058669
      px      :     0.028576
      py      :     0.016943
 58 H s       :     0.816515  s :     0.816515
      pz      :     0.021383  p :     0.057104
      px      :     0.023792
      py      :     0.011930
 59 H s       :     0.814239  s :     0.814239
      pz      :     0.014793  p :     0.059300
      px      :     0.014970
      py      :     0.029537
 60 C s       :     2.780050  s :     2.780050
      pz      :     1.003105  p :     2.994099
      px      :     0.994148
      py      :     0.996846
      dz2     :     0.099235  d :     0.418825
      dxz     :     0.091610
      dyz     :     0.047240
      dx2y2   :     0.103432
      dxy     :     0.077308
      f0      :     0.004965  f :     0.045640
      f+1     :     0.007268
      f-1     :     0.006337
      f+2     :     0.004670
      f-2     :     0.008394
      f+3     :     0.007314
      f-3     :     0.006693
 61 C s       :     2.764809  s :     2.764809
      pz      :     1.007224  p :     3.019537
      px      :     0.994740
      py      :     1.017574
      dz2     :     0.069702  d :     0.402395
      dxz     :     0.094632
      dyz     :     0.082215
      dx2y2   :     0.082127
      dxy     :     0.073718
      f0      :     0.008799  f :     0.044398
      f+1     :     0.005965
      f-1     :     0.003695
      f+2     :     0.007608
      f-2     :     0.006732
      f+3     :     0.005606
      f-3     :     0.005993
 62 C s       :     2.799166  s :     2.799166
      pz      :     1.003889  p :     2.997205
      px      :     0.983837
      py      :     1.009478
      dz2     :     0.102340  d :     0.388741
      dxz     :     0.064008
      dyz     :     0.048755
      dx2y2   :     0.081851
      dxy     :     0.091787
      f0      :     0.004425  f :     0.040332
      f+1     :     0.005015
      f-1     :     0.006128
      f+2     :     0.007471
      f-2     :     0.005279
      f+3     :     0.007376
      f-3     :     0.004638
 63 C s       :     2.800068  s :     2.800068
      pz      :     1.009623  p :     2.993995
      px      :     0.978282
      py      :     1.006090
      dz2     :     0.083920  d :     0.417468
      dxz     :     0.116542
      dyz     :     0.069587
      dx2y2   :     0.091822
      dxy     :     0.055597
      f0      :     0.008529  f :     0.044993
      f+1     :     0.007812
      f-1     :     0.005622
      f+2     :     0.006662
      f-2     :     0.005386
      f+3     :     0.005321
      f-3     :     0.005661
 64 C s       :     2.771867  s :     2.771867
      pz      :     1.008602  p :     2.999030
      px      :     0.986255
      py      :     1.004173
      dz2     :     0.095430  d :     0.455949
      dxz     :     0.088152
      dyz     :     0.091535
      dx2y2   :     0.064717
      dxy     :     0.116116
      f0      :     0.007249  f :     0.049834
      f+1     :     0.008539
      f-1     :     0.006337
      f+2     :     0.007026
      f-2     :     0.006800
      f+3     :     0.007693
      f-3     :     0.006189
 65 H s       :     0.813027  s :     0.813027
      pz      :     0.033006  p :     0.065901
      px      :     0.015773
      py      :     0.017122
 66 H s       :     0.814684  s :     0.814684
      pz      :     0.011635  p :     0.058448
      px      :     0.013445
      py      :     0.033367
 67 H s       :     0.813067  s :     0.813067
      pz      :     0.020478  p :     0.073877
      px      :     0.018805
      py      :     0.034595
 68 H s       :     0.814641  s :     0.814641
      pz      :     0.020574  p :     0.071773
      px      :     0.032157
      py      :     0.019042
 69 H s       :     0.815612  s :     0.815612
      pz      :     0.034907  p :     0.062580
      px      :     0.012653
      py      :     0.015020
 70 H s       :     0.813375  s :     0.813375
      pz      :     0.012735  p :     0.061250
      px      :     0.017598
      py      :     0.030917
 71 H s       :     0.815346  s :     0.815346
      pz      :     0.023854  p :     0.058618
      px      :     0.022737
      py      :     0.012026
 72 H s       :     0.810292  s :     0.810292
      pz      :     0.015611  p :     0.052614
      px      :     0.010291
      py      :     0.026711
 73 H s       :     0.818946  s :     0.818946
      pz      :     0.012802  p :     0.058427
      px      :     0.022133
      py      :     0.023492
 74 H s       :     0.815392  s :     0.815392
      pz      :     0.024452  p :     0.063418
      px      :     0.017253
      py      :     0.021714
 75 C s       :     2.775288  s :     2.775288
      pz      :     0.986126  p :     2.999917
      px      :     1.002876
      py      :     1.010915
      dz2     :     0.086281  d :     0.421869
      dxz     :     0.111768
      dyz     :     0.072666
      dx2y2   :     0.071851
      dxy     :     0.079304
      f0      :     0.008006  f :     0.045277
      f+1     :     0.008035
      f-1     :     0.005104
      f+2     :     0.006003
      f-2     :     0.006330
      f+3     :     0.005510
      f-3     :     0.006288
 76 C s       :     2.780441  s :     2.780441
      pz      :     0.986177  p :     3.008203
      px      :     0.994595
      py      :     1.027431
      dz2     :     0.093413  d :     0.399510
      dxz     :     0.095240
      dyz     :     0.069697
      dx2y2   :     0.041768
      dxy     :     0.099392
      f0      :     0.006158  f :     0.043494
      f+1     :     0.009521
      f-1     :     0.005450
      f+2     :     0.006708
      f-2     :     0.007095
      f+3     :     0.005791
      f-3     :     0.002770
 77 C s       :     2.780507  s :     2.780507
      pz      :     0.995751  p :     3.010530
      px      :     0.992880
      py      :     1.021899
      dz2     :     0.053949  d :     0.408842
      dxz     :     0.099856
      dyz     :     0.103619
      dx2y2   :     0.091894
      dxy     :     0.059523
      f0      :     0.006312  f :     0.043462
      f+1     :     0.010454
      f-1     :     0.002203
      f+2     :     0.007210
      f-2     :     0.005003
      f+3     :     0.003643
      f-3     :     0.008638
 78 C s       :     2.791665  s :     2.791665
      pz      :     0.985019  p :     3.009629
      px      :     0.991218
      py      :     1.033392
      dz2     :     0.100332  d :     0.389155
      dxz     :     0.097470
      dyz     :     0.055177
      dx2y2   :     0.041572
      dxy     :     0.094604
      f0      :     0.006090  f :     0.040866
      f+1     :     0.007874
      f-1     :     0.006881
      f+2     :     0.006835
      f-2     :     0.005295
      f+3     :     0.004893
      f-3     :     0.002997
 79 C s       :     2.781265  s :     2.781265
      pz      :     0.984346  p :     3.003582
      px      :     1.001141
      py      :     1.018095
      dz2     :     0.073264  d :     0.405295
      dxz     :     0.093296
      dyz     :     0.082162
      dx2y2   :     0.080259
      dxy     :     0.076313
      f0      :     0.008986  f :     0.044689
      f+1     :     0.007624
      f-1     :     0.003951
      f+2     :     0.006494
      f-2     :     0.004700
      f+3     :     0.005144
      f-3     :     0.007791
 80 H s       :     0.811838  s :     0.811838
      pz      :     0.013036  p :     0.057176
      px      :     0.014120
      py      :     0.030020
 81 H s       :     0.815066  s :     0.815066
      pz      :     0.026041  p :     0.072501
      px      :     0.020415
      py      :     0.026045
 82 H s       :     0.816843  s :     0.816843
      pz      :     0.014398  p :     0.065026
      px      :     0.020726
      py      :     0.029903
 83 H s       :     0.813585  s :     0.813585
      pz      :     0.018606  p :     0.068467
      px      :     0.020832
      py      :     0.029029
 84 H s       :     0.817044  s :     0.817044
      pz      :     0.021817  p :     0.066417
      px      :     0.014255
      py      :     0.030344
 85 H s       :     0.805167  s :     0.805167
      pz      :     0.024495  p :     0.070040
      px      :     0.015006
      py      :     0.030539
 86 H s       :     0.815348  s :     0.815348
      pz      :     0.015563  p :     0.069519
      px      :     0.019904
      py      :     0.034052
 87 H s       :     0.811789  s :     0.811789
      pz      :     0.014632  p :     0.065785
      px      :     0.026283
      py      :     0.024870
 88 H s       :     0.814207  s :     0.814207
      pz      :     0.021977  p :     0.061113
      px      :     0.014040
      py      :     0.025097
 89 H s       :     0.813148  s :     0.813148
      pz      :     0.017425  p :     0.069511
      px      :     0.017206
      py      :     0.034880


                      *****************************
                      * 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      6.1597     6.0000    -0.1597     4.0067     3.6897     0.3169
  1 C      6.1643     6.0000    -0.1643     4.0033     3.6842     0.3191
  2 C      6.1834     6.0000    -0.1834     4.0045     3.6802     0.3243
  3 C      6.1691     6.0000    -0.1691     4.0053     3.6861     0.3192
  4 C      6.1481     6.0000    -0.1481     4.0413     3.7249     0.3164
  5 H      0.9126     1.0000     0.0874     0.9882     0.9358     0.0524
  6 H      0.9298     1.0000     0.0702     0.9878     0.9352     0.0526
  7 H      0.9166     1.0000     0.0834     0.9867     0.9350     0.0517
  8 H      0.9232     1.0000     0.0768     0.9846     0.9318     0.0528
  9 H      0.9215     1.0000     0.0785     1.0034     0.9517     0.0517
 10 H      0.9203     1.0000     0.0797     0.9859     0.9335     0.0524
 11 H      0.9069     1.0000     0.0931     0.9856     0.9361     0.0495
 12 H      0.9157     1.0000     0.0843     0.9940     0.9451     0.0489
 13 H      0.9261     1.0000     0.0739     0.9906     0.9405     0.0500
 14 H      0.9039     1.0000     0.0961     0.9837     0.9342     0.0495
 15 C      6.1088     6.0000    -0.1088     4.0365     3.7083     0.3281
 16 C      6.1952     6.0000    -0.1952     3.9798     3.6474     0.3324
 17 C      6.2260     6.0000    -0.2260     4.0302     3.6961     0.3341
 18 C      6.1476     6.0000    -0.1476     3.9857     3.6665     0.3192
 19 C      6.1647     6.0000    -0.1647     4.0127     3.6905     0.3222
 20 H      0.9866     1.0000     0.0134     1.0431     0.9878     0.0553
 21 H      0.8948     1.0000     0.1052     0.9762     0.9257     0.0506
 22 H      0.9177     1.0000     0.0823     0.9852     0.9320     0.0531
 23 H      0.9001     1.0000     0.0999     0.9759     0.9224     0.0535
 24 H      0.9043     1.0000     0.0957     0.9748     0.9190     0.0558
 25 H      0.9020     1.0000     0.0980     0.9779     0.9263     0.0516
 26 H      0.9110     1.0000     0.0890     0.9787     0.9259     0.0528
 27 H      0.9063     1.0000     0.0937     0.9827     0.9310     0.0517
 28 H      0.9126     1.0000     0.0874     0.9808     0.9282     0.0526
 29 H      0.9177     1.0000     0.0823     0.9805     0.9296     0.0510
 30 C      6.1818     6.0000    -0.1818     4.0107     3.6923     0.3184
 31 C      6.1537     6.0000    -0.1537     3.9952     3.6777     0.3175
 32 C      6.1612     6.0000    -0.1612     3.9778     3.6522     0.3256
 33 C      6.2228     6.0000    -0.2228     3.9975     3.6734     0.3241
 34 C      6.1266     6.0000    -0.1266     3.9979     3.6800     0.3178
 35 H      0.8979     1.0000     0.1021     0.9726     0.9245     0.0481
 36 H      0.9135     1.0000     0.0865     0.9802     0.9265     0.0536
 37 H      0.9199     1.0000     0.0801     0.9938     0.9430     0.0508
 38 H      0.9287     1.0000     0.0713     0.9917     0.9352     0.0565
 39 H      0.9095     1.0000     0.0905     0.9801     0.9252     0.0549
 40 H      0.9175     1.0000     0.0825     0.9855     0.9316     0.0540
 41 H      0.9164     1.0000     0.0836     0.9888     0.9374     0.0514
 42 H      0.9152     1.0000     0.0848     0.9807     0.9246     0.0561
 43 H      0.8938     1.0000     0.1062     0.9822     0.9335     0.0487
 44 H      0.9372     1.0000     0.0628     0.9986     0.9426     0.0559
 45 C      6.1349     6.0000    -0.1349     4.0001     3.6844     0.3157
 46 C      6.1652     6.0000    -0.1652     4.0076     3.6874     0.3202
 47 C      6.1949     6.0000    -0.1949     3.9999     3.6733     0.3265
 48 C      6.1752     6.0000    -0.1752     3.9360     3.6020     0.3340
 49 C      6.2061     6.0000    -0.2061     4.0314     3.7029     0.3284
 50 H      0.9079     1.0000     0.0921     0.9846     0.9350     0.0497
 51 H      0.9197     1.0000     0.0803     0.9881     0.9344     0.0537
 52 H      0.9055     1.0000     0.0945     0.9829     0.9320     0.0508
 53 H      0.9127     1.0000     0.0873     0.9876     0.9329     0.0547
 54 H      0.9143     1.0000     0.0857     0.9867     0.9341     0.0527
 55 H      0.8998     1.0000     0.1002     0.9807     0.9298     0.0510
 56 H      0.9108     1.0000     0.0892     0.9769     0.9215     0.0554
 57 H      0.9328     1.0000     0.0672     0.9816     0.9242     0.0574
 58 H      0.9085     1.0000     0.0915     0.9819     0.9276     0.0543
 59 H      0.9086     1.0000     0.0914     0.9827     0.9287     0.0540
 60 C      6.1638     6.0000    -0.1638     3.9996     3.6766     0.3230
 61 C      6.1651     6.0000    -0.1651     4.0158     3.7021     0.3138
 62 C      6.1637     6.0000    -0.1637     4.0039     3.6781     0.3258
 63 C      6.2256     6.0000    -0.2256     3.9777     3.6402     0.3375
 64 C      6.1524     6.0000    -0.1524     3.9492     3.6265     0.3226
 65 H      0.9120     1.0000     0.0880     0.9859     0.9345     0.0514
 66 H      0.9256     1.0000     0.0744     0.9870     0.9310     0.0559
 67 H      0.9107     1.0000     0.0893     0.9871     0.9381     0.0490
 68 H      0.9112     1.0000     0.0888     0.9901     0.9411     0.0490
 69 H      0.9091     1.0000     0.0909     0.9882     0.9354     0.0529
 70 H      0.9047     1.0000     0.0953     0.9824     0.9293     0.0531
 71 H      0.8851     1.0000     0.1149     0.9774     0.9241     0.0533
 72 H      0.9250     1.0000     0.0750     0.9810     0.9208     0.0602
 73 H      0.9383     1.0000     0.0617     0.9853     0.9282     0.0571
 74 H      0.9066     1.0000     0.0934     0.9772     0.9256     0.0516
 75 C      6.1915     6.0000    -0.1915     4.0338     3.7147     0.3192
 76 C      6.1702     6.0000    -0.1702     4.0102     3.6877     0.3225
 77 C      6.1299     6.0000    -0.1299     3.9039     3.5772     0.3267
 78 C      6.2162     6.0000    -0.2162     3.9933     3.6601     0.3332
 79 C      6.1255     6.0000    -0.1255     3.9986     3.6792     0.3194
 80 H      0.9150     1.0000     0.0850     0.9807     0.9257     0.0550
 81 H      0.9123     1.0000     0.0877     0.9930     0.9434     0.0496
 82 H      0.9017     1.0000     0.0983     0.9830     0.9320     0.0510
 83 H      0.9147     1.0000     0.0853     0.9852     0.9346     0.0506
 84 H      0.9111     1.0000     0.0889     0.9833     0.9319     0.0514
 85 H      0.9590     1.0000     0.0410     1.0191     0.9623     0.0568
 86 H      0.9169     1.0000     0.0831     0.9872     0.9357     0.0515
 87 H      0.9217     1.0000     0.0783     0.9866     0.9311     0.0555
 88 H      0.9059     1.0000     0.0941     0.9827     0.9309     0.0518
 89 H      0.9199     1.0000     0.0801     0.9915     0.9414     0.0502

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9062 B(  0-C ,  4-C ) :   0.9249 B(  0-C ,  5-H ) :   0.9425 
B(  0-C ,  6-H ) :   0.9544 B(  1-C ,  2-C ) :   0.9137 B(  1-C ,  7-H ) :   0.9497 
B(  1-C ,  8-H ) :   0.9527 B(  2-C ,  3-C ) :   0.9018 B(  2-C ,  9-H ) :   0.9504 
B(  2-C , 10-H ) :   0.9516 B(  3-C ,  4-C ) :   0.9146 B(  3-C , 11-H ) :   0.9471 
B(  3-C , 12-H ) :   0.9556 B(  4-C , 13-H ) :   0.9586 B(  4-C , 14-H ) :   0.9451 
B( 15-C , 16-C ) :   0.9056 B( 15-C , 19-C ) :   0.9248 B( 15-C , 20-H ) :   0.9685 
B( 15-C , 21-H ) :   0.9395 B( 16-C , 17-C ) :   0.8879 B( 16-C , 22-H ) :   0.9556 
B( 16-C , 23-H ) :   0.9463 B( 17-C , 18-C ) :   0.9125 B( 17-C , 24-H ) :   0.9505 
B( 17-C , 25-H ) :   0.9489 B( 18-C , 19-C ) :   0.8997 B( 18-C , 26-H ) :   0.9492 
B( 18-C , 27-H ) :   0.9511 B( 19-C , 28-H ) :   0.9542 B( 19-C , 29-H ) :   0.9456 
B( 30-C , 31-C ) :   0.9101 B( 30-C , 34-C ) :   0.9064 B( 30-C , 35-H ) :   0.9585 
B( 30-C , 36-H ) :   0.9477 B( 31-C , 32-C ) :   0.9086 B( 31-C , 37-H ) :   0.9530 
B( 31-C , 38-H ) :   0.9435 B( 32-C , 33-C ) :   0.8908 B( 32-C , 39-H ) :   0.9465 
B( 32-C , 40-H ) :   0.9569 B( 33-C , 34-C ) :   0.9110 B( 33-C , 41-H ) :   0.9543 
B( 33-C , 42-H ) :   0.9534 B( 34-C , 43-H ) :   0.9421 B( 34-C , 44-H ) :   0.9525 
B( 45-C , 46-C ) :   0.9166 B( 45-C , 49-C ) :   0.9171 B( 45-C , 50-H ) :   0.9482 
B( 45-C , 51-H ) :   0.9527 B( 46-C , 47-C ) :   0.9170 B( 46-C , 52-H ) :   0.9503 
B( 46-C , 53-H ) :   0.9493 B( 47-C , 48-C ) :   0.8760 B( 47-C , 54-H ) :   0.9541 
B( 47-C , 55-H ) :   0.9503 B( 48-C , 49-C ) :   0.9032 B( 48-C , 56-H ) :   0.9435 
B( 48-C , 57-H ) :   0.9518 B( 49-C , 58-H ) :   0.9461 B( 49-C , 59-H ) :   0.9477 
B( 60-C , 61-C ) :   0.9063 B( 60-C , 64-C ) :   0.8950 B( 60-C , 65-H ) :   0.9544 
B( 60-C , 66-H ) :   0.9517 B( 61-C , 62-C ) :   0.9097 B( 61-C , 67-H ) :   0.9536 
B( 61-C , 68-H ) :   0.9560 B( 62-C , 63-C ) :   0.9037 B( 62-C , 69-H ) :   0.9460 
B( 62-C , 70-H ) :   0.9481 B( 63-C , 64-C ) :   0.8801 B( 63-C , 71-H ) :   0.9367 
B( 63-C , 72-H ) :   0.9526 B( 64-C , 73-H ) :   0.9499 B( 64-C , 74-H ) :   0.9564 
B( 75-C , 76-C ) :   0.9180 B( 75-C , 79-C ) :   0.9185 B( 75-C , 80-H ) :   0.9522 
B( 75-C , 81-H ) :   0.9582 B( 76-C , 77-C ) :   0.8768 B( 76-C , 82-H ) :   0.9493 
B( 76-C , 83-H ) :   0.9600 B( 77-C , 78-C ) :   0.8678 B( 77-C , 84-H ) :   0.9512 
B( 77-C , 85-H ) :   0.9614 B( 78-C , 79-C ) :   0.9042 B( 78-C , 86-H ) :   0.9556 
B( 78-C , 87-H ) :   0.9518 B( 79-C , 88-H ) :   0.9468 B( 79-C , 89-H ) :   0.9536 



                *******************************************
                * 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 :   -0.205902
   1 C :   -0.210598
   2 C :   -0.233403
   3 C :   -0.214558
   4 C :   -0.205151
   5 H :    0.111009
   6 H :    0.096269
   7 H :    0.108986
   8 H :    0.100582
   9 H :    0.103163
  10 H :    0.107544
  11 H :    0.113721
  12 H :    0.108557
  13 H :    0.102282
  14 H :    0.116663
  15 C :   -0.168797
  16 C :   -0.241920
  17 C :   -0.276821
  18 C :   -0.182461
  19 C :   -0.225024
  20 H :    0.047311
  21 H :    0.126473
  22 H :    0.108760
  23 H :    0.122658
  24 H :    0.124031
  25 H :    0.118715
  26 H :    0.114513
  27 H :    0.113692
  28 H :    0.116217
  29 H :    0.101551
  30 C :   -0.234028
  31 C :   -0.201599
  32 C :   -0.212331
  33 C :   -0.262192
  34 C :   -0.188104
  35 H :    0.130236
  36 H :    0.107798
  37 H :    0.105526
  38 H :    0.097622
  39 H :    0.113658
  40 H :    0.108817
  41 H :    0.110877
  42 H :    0.109282
  43 H :    0.125485
  44 H :    0.094170
  45 C :   -0.192212
  46 C :   -0.213448
  47 C :   -0.240460
  48 C :   -0.222465
  49 C :   -0.242644
  50 H :    0.114223
  51 H :    0.105788
  52 H :    0.116591
  53 H :    0.111522
  54 H :    0.110989
  55 H :    0.121971
  56 H :    0.113365
  57 H :    0.094075
  58 H :    0.113709
  59 H :    0.114298
  60 C :   -0.208749
  61 C :   -0.220725
  62 C :   -0.212856
  63 C :   -0.258370
  64 C :   -0.212306
  65 H :    0.109172
  66 H :    0.101599
  67 H :    0.114255
  68 H :    0.114135
  69 H :    0.114232
  70 H :    0.117147
  71 H :    0.135897
  72 H :    0.099476
  73 H :    0.093133
  74 H :    0.116715
  75 C :   -0.236866
  76 C :   -0.222559
  77 C :   -0.191253
  78 C :   -0.253358
  79 C :   -0.184231
  80 H :    0.110165
  81 H :    0.113629
  82 H :    0.120756
  83 H :    0.112413
  84 H :    0.115255
  85 H :    0.070599
  86 H :    0.109403
  87 H :    0.102378
  88 H :    0.116281
  89 H :    0.106051
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.280013
   1 C :   -0.275816
   2 C :   -0.254791
   3 C :   -0.237575
   4 C :   -0.250769
   5 H :    0.134609
   6 H :    0.137131
   7 H :    0.130598
   8 H :    0.131632
   9 H :    0.123084
  10 H :    0.133032
  11 H :    0.125591
  12 H :    0.125069
  13 H :    0.128862
  14 H :    0.126726
  15 C :   -0.251183
  16 C :   -0.271006
  17 C :   -0.285467
  18 C :   -0.276408
  19 C :   -0.268591
  20 H :    0.133681
  21 H :    0.127288
  22 H :    0.128703
  23 H :    0.135636
  24 H :    0.141600
  25 H :    0.134183
  26 H :    0.140677
  27 H :    0.134325
  28 H :    0.139380
  29 H :    0.121179
  30 C :   -0.267559
  31 C :   -0.274176
  32 C :   -0.272164
  33 C :   -0.280577
  34 C :   -0.253759
  35 H :    0.117323
  36 H :    0.142586
  37 H :    0.134650
  38 H :    0.141576
  39 H :    0.136780
  40 H :    0.134229
  41 H :    0.127607
  42 H :    0.139924
  43 H :    0.129867
  44 H :    0.137523
  45 C :   -0.269926
  46 C :   -0.266965
  47 C :   -0.254728
  48 C :   -0.279246
  49 C :   -0.265274
  50 H :    0.126989
  51 H :    0.140361
  52 H :    0.132982
  53 H :    0.140594
  54 H :    0.130404
  55 H :    0.125486
  56 H :    0.134598
  57 H :    0.136876
  58 H :    0.136837
  59 H :    0.136988
  60 C :   -0.258352
  61 C :   -0.250303
  62 C :   -0.245490
  63 C :   -0.277685
  64 C :   -0.297636
  65 H :    0.130589
  66 H :    0.137158
  67 H :    0.121431
  68 H :    0.122308
  69 H :    0.131871
  70 H :    0.135420
  71 H :    0.135866
  72 H :    0.150246
  73 H :    0.133669
  74 H :    0.130554
  75 C :   -0.261849
  76 C :   -0.250504
  77 C :   -0.262266
  78 C :   -0.249854
  79 C :   -0.253873
  80 H :    0.142994
  81 H :    0.121163
  82 H :    0.128026
  83 H :    0.127360
  84 H :    0.126338
  85 H :    0.133847
  86 H :    0.124804
  87 H :    0.131714
  88 H :    0.135036
  89 H :    0.126245

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.772946  s :     2.772946
      pz      :     1.003261  p :     3.015054
      px      :     1.008379
      py      :     1.003414
      dz2     :     0.121749  d :     0.442652
      dxz     :     0.070577
      dyz     :     0.102265
      dx2y2   :     0.032759
      dxy     :     0.115301
      f0      :     0.009590  f :     0.049361
      f+1     :     0.007227
      f-1     :     0.008342
      f+2     :     0.008866
      f-2     :     0.007504
      f+3     :     0.002766
      f-3     :     0.005065
  1 C s       :     2.777164  s :     2.777164
      pz      :     1.001288  p :     3.017470
      px      :     1.008979
      py      :     1.007203
      dz2     :     0.071373  d :     0.433062
      dxz     :     0.098143
      dyz     :     0.106403
      dx2y2   :     0.068536
      dxy     :     0.088607
      f0      :     0.008148  f :     0.048120
      f+1     :     0.005630
      f-1     :     0.008801
      f+2     :     0.006338
      f-2     :     0.007828
      f+3     :     0.004162
      f-3     :     0.007214
  2 C s       :     2.781256  s :     2.781256
      pz      :     0.989241  p :     3.030134
      px      :     1.024124
      py      :     1.016769
      dz2     :     0.093055  d :     0.399306
      dxz     :     0.074590
      dyz     :     0.097698
      dx2y2   :     0.088182
      dxy     :     0.045781
      f0      :     0.006475  f :     0.044096
      f+1     :     0.008441
      f-1     :     0.006758
      f+2     :     0.006310
      f-2     :     0.006824
      f+3     :     0.005182
      f-3     :     0.004106
  3 C s       :     2.778775  s :     2.778775
      pz      :     0.998413  p :     3.034125
      px      :     1.017288
      py      :     1.018424
      dz2     :     0.085357  d :     0.380665
      dxz     :     0.093408
      dyz     :     0.063685
      dx2y2   :     0.069578
      dxy     :     0.068638
      f0      :     0.008192  f :     0.044010
      f+1     :     0.005317
      f-1     :     0.009291
      f+2     :     0.005100
      f-2     :     0.004796
      f+3     :     0.006936
      f-3     :     0.004378
  4 C s       :     2.772264  s :     2.772264
      pz      :     1.012415  p :     3.028226
      px      :     1.013321
      py      :     1.002490
      dz2     :     0.081208  d :     0.404526
      dxz     :     0.059036
      dyz     :     0.103053
      dx2y2   :     0.081904
      dxy     :     0.079325
      f0      :     0.007418  f :     0.045752
      f+1     :     0.005629
      f-1     :     0.007152
      f+2     :     0.004755
      f-2     :     0.009165
      f+3     :     0.004784
      f-3     :     0.006848
  5 H s       :     0.803044  s :     0.803044
      pz      :     0.015123  p :     0.062347
      px      :     0.028661
      py      :     0.018563
  6 H s       :     0.797712  s :     0.797712
      pz      :     0.014913  p :     0.065157
      px      :     0.026823
      py      :     0.023421
  7 H s       :     0.804240  s :     0.804240
      pz      :     0.024861  p :     0.065162
      px      :     0.018975
      py      :     0.021326
  8 H s       :     0.805902  s :     0.805902
      pz      :     0.017347  p :     0.062465
      px      :     0.027975
      py      :     0.017144
  9 H s       :     0.806182  s :     0.806182
      pz      :     0.016039  p :     0.070735
      px      :     0.037730
      py      :     0.016966
 10 H s       :     0.799376  s :     0.799376
      pz      :     0.019600  p :     0.067592
      px      :     0.016902
      py      :     0.031090
 11 H s       :     0.805119  s :     0.805119
      pz      :     0.023130  p :     0.069289
      px      :     0.030387
      py      :     0.015773
 12 H s       :     0.800907  s :     0.800907
      pz      :     0.017434  p :     0.074024
      px      :     0.022373
      py      :     0.034216
 13 H s       :     0.797893  s :     0.797893
      pz      :     0.028217  p :     0.073245
      px      :     0.019602
      py      :     0.025427
 14 H s       :     0.805265  s :     0.805265
      pz      :     0.016577  p :     0.068010
      px      :     0.034905
      py      :     0.016527
 15 C s       :     2.780005  s :     2.780005
      pz      :     1.011904  p :     3.026098
      px      :     1.002287
      py      :     1.011907
      dz2     :     0.101671  d :     0.399788
      dxz     :     0.063979
      dyz     :     0.055082
      dx2y2   :     0.073808
      dxy     :     0.105248
      f0      :     0.004555  f :     0.045292
      f+1     :     0.005920
      f-1     :     0.004296
      f+2     :     0.008391
      f-2     :     0.008900
      f+3     :     0.007021
      f-3     :     0.006208
 16 C s       :     2.783481  s :     2.783481
      pz      :     1.014611  p :     3.024866
      px      :     1.001517
      py      :     1.008738
      dz2     :     0.065801  d :     0.416154
      dxz     :     0.098710
      dyz     :     0.090830
      dx2y2   :     0.096840
      dxy     :     0.063973
      f0      :     0.006943  f :     0.046505
      f+1     :     0.006825
      f-1     :     0.005772
      f+2     :     0.006853
      f-2     :     0.006337
      f+3     :     0.006036
      f-3     :     0.007740
 17 C s       :     2.778088  s :     2.778088
      pz      :     1.022620  p :     3.026747
      px      :     0.996365
      py      :     1.007762
      dz2     :     0.099770  d :     0.432447
      dxz     :     0.042197
      dyz     :     0.097822
      dx2y2   :     0.093340
      dxy     :     0.099317
      f0      :     0.004661  f :     0.048185
      f+1     :     0.004541
      f-1     :     0.008397
      f+2     :     0.005861
      f-2     :     0.009471
      f+3     :     0.006080
      f-3     :     0.009174
 18 C s       :     2.762200  s :     2.762200
      pz      :     1.007699  p :     3.024408
      px      :     1.013213
      py      :     1.003496
      dz2     :     0.071833  d :     0.439586
      dxz     :     0.079113
      dyz     :     0.101112
      dx2y2   :     0.087058
      dxy     :     0.100470
      f0      :     0.005044  f :     0.050215
      f+1     :     0.008445
      f-1     :     0.005787
      f+2     :     0.005706
      f-2     :     0.008396
      f+3     :     0.009852
      f-3     :     0.006984
 19 C s       :     2.761212  s :     2.761212
      pz      :     1.010011  p :     3.027793
      px      :     1.018613
      py      :     0.999168
      dz2     :     0.058128  d :     0.429677
      dxz     :     0.099672
      dyz     :     0.097092
      dx2y2   :     0.090291
      dxy     :     0.084493
      f0      :     0.004887  f :     0.049909
      f+1     :     0.006630
      f-1     :     0.008546
      f+2     :     0.007453
      f-2     :     0.006058
      f+3     :     0.008555
      f-3     :     0.007781
 20 H s       :     0.795515  s :     0.795515
      pz      :     0.017408  p :     0.070804
      px      :     0.025284
      py      :     0.028113
 21 H s       :     0.805099  s :     0.805099
      pz      :     0.037380  p :     0.067614
      px      :     0.015617
      py      :     0.014617
 22 H s       :     0.806146  s :     0.806146
      pz      :     0.025088  p :     0.065151
      px      :     0.025502
      py      :     0.014561
 23 H s       :     0.802730  s :     0.802730
      pz      :     0.017970  p :     0.061634
      px      :     0.014166
      py      :     0.029498
 24 H s       :     0.799858  s :     0.799858
      pz      :     0.012258  p :     0.058542
      px      :     0.029870
      py      :     0.016414
 25 H s       :     0.799943  s :     0.799943
      pz      :     0.033151  p :     0.065874
      px      :     0.014678
      py      :     0.018045
 26 H s       :     0.791377  s :     0.791377
      pz      :     0.023011  p :     0.067946
      px      :     0.018830
      py      :     0.026105
 27 H s       :     0.800226  s :     0.800226
      pz      :     0.032622  p :     0.065450
      px      :     0.015181
      py      :     0.017647
 28 H s       :     0.798007  s :     0.798007
      pz      :     0.025601  p :     0.062613
      px      :     0.014321
      py      :     0.022691
 29 H s       :     0.805267  s :     0.805267
      pz      :     0.025039  p :     0.073554
      px      :     0.030967
      py      :     0.017547
 30 C s       :     2.763025  s :     2.763025
      pz      :     1.014455  p :     3.022627
      px      :     1.002279
      py      :     1.005892
      dz2     :     0.084340  d :     0.432176
      dxz     :     0.077114
      dyz     :     0.112945
      dx2y2   :     0.082169
      dxy     :     0.075608
      f0      :     0.009451  f :     0.049730
      f+1     :     0.007179
      f-1     :     0.006776
      f+2     :     0.005994
      f-2     :     0.008393
      f+3     :     0.004613
      f-3     :     0.007325
 31 C s       :     2.770584  s :     2.770584
      pz      :     1.009034  p :     3.020063
      px      :     1.012738
      py      :     0.998291
      dz2     :     0.116629  d :     0.433071
      dxz     :     0.085067
      dyz     :     0.088736
      dx2y2   :     0.090716
      dxy     :     0.051923
      f0      :     0.008651  f :     0.050458
      f+1     :     0.008694
      f-1     :     0.009106
      f+2     :     0.007059
      f-2     :     0.008575
      f+3     :     0.006042
      f-3     :     0.002331
 32 C s       :     2.785826  s :     2.785826
      pz      :     0.989299  p :     3.013253
      px      :     1.014387
      py      :     1.009567
      dz2     :     0.065922  d :     0.425700
      dxz     :     0.107934
      dyz     :     0.103764
      dx2y2   :     0.064853
      dxy     :     0.083226
      f0      :     0.006825  f :     0.047385
      f+1     :     0.006979
      f-1     :     0.008460
      f+2     :     0.006121
      f-2     :     0.006959
      f+3     :     0.004964
      f-3     :     0.007078
 33 C s       :     2.775223  s :     2.775223
      pz      :     1.002547  p :     3.024191
      px      :     1.008397
      py      :     1.013247
      dz2     :     0.100310  d :     0.433075
      dxz     :     0.086372
      dyz     :     0.102035
      dx2y2   :     0.095995
      dxy     :     0.048364
      f0      :     0.007093  f :     0.048087
      f+1     :     0.009398
      f-1     :     0.007747
      f+2     :     0.007917
      f-2     :     0.006679
      f+3     :     0.003585
      f-3     :     0.005668
 34 C s       :     2.774692  s :     2.774692
      pz      :     1.004580  p :     3.028415
      px      :     1.014571
      py      :     1.009263
      dz2     :     0.085724  d :     0.403895
      dxz     :     0.097903
      dyz     :     0.074619
      dx2y2   :     0.080421
      dxy     :     0.065228
      f0      :     0.009013  f :     0.046757
      f+1     :     0.005638
      f-1     :     0.009107
      f+2     :     0.005839
      f-2     :     0.006152
      f+3     :     0.006086
      f-3     :     0.004924
 35 H s       :     0.805346  s :     0.805346
      pz      :     0.028813  p :     0.077331
      px      :     0.020454
      py      :     0.028064
 36 H s       :     0.798361  s :     0.798361
      pz      :     0.014039  p :     0.059053
      px      :     0.030694
      py      :     0.014319
 37 H s       :     0.797272  s :     0.797272
      pz      :     0.016630  p :     0.068078
      px      :     0.036449
      py      :     0.014998
 38 H s       :     0.801014  s :     0.801014
      pz      :     0.011741  p :     0.057409
      px      :     0.014915
      py      :     0.030754
 39 H s       :     0.805179  s :     0.805179
      pz      :     0.022377  p :     0.058040
      px      :     0.018583
      py      :     0.017080
 40 H s       :     0.804394  s :     0.804394
      pz      :     0.019400  p :     0.061377
      px      :     0.022353
      py      :     0.019624
 41 H s       :     0.803316  s :     0.803316
      pz      :     0.019013  p :     0.069077
      px      :     0.016213
      py      :     0.033852
 42 H s       :     0.800781  s :     0.800781
      pz      :     0.013144  p :     0.059295
      px      :     0.031080
      py      :     0.015071
 43 H s       :     0.802518  s :     0.802518
      pz      :     0.015944  p :     0.067615
      px      :     0.017574
      py      :     0.034097
 44 H s       :     0.798499  s :     0.798499
      pz      :     0.021220  p :     0.063978
      px      :     0.027782
      py      :     0.014977
 45 C s       :     2.776747  s :     2.776747
      pz      :     1.011577  p :     3.028349
      px      :     1.007340
      py      :     1.009432
      dz2     :     0.099758  d :     0.418497
      dxz     :     0.040622
      dyz     :     0.101959
      dx2y2   :     0.106024
      dxy     :     0.070133
      f0      :     0.005814  f :     0.046333
      f+1     :     0.005723
      f-1     :     0.007165
      f+2     :     0.006789
      f-2     :     0.007036
      f+3     :     0.008108
      f-3     :     0.005697
 46 C s       :     2.784110  s :     2.784110
      pz      :     1.013302  p :     3.019334
      px      :     0.998369
      py      :     1.007663
      dz2     :     0.054351  d :     0.418401
      dxz     :     0.068555
      dyz     :     0.103029
      dx2y2   :     0.090129
      dxy     :     0.102337
      f0      :     0.004186  f :     0.045121
      f+1     :     0.005566
      f-1     :     0.005531
      f+2     :     0.006259
      f-2     :     0.006807
      f+3     :     0.006871
      f-3     :     0.009901
 47 C s       :     2.791727  s :     2.791727
      pz      :     1.025139  p :     3.031921
      px      :     1.004145
      py      :     1.002637
      dz2     :     0.048373  d :     0.388912
      dxz     :     0.082528
      dyz     :     0.090017
      dx2y2   :     0.108446
      dxy     :     0.059547
      f0      :     0.005317  f :     0.042169
      f+1     :     0.004316
      f-1     :     0.006152
      f+2     :     0.006525
      f-2     :     0.004838
      f+3     :     0.008252
      f-3     :     0.006768
 48 C s       :     2.795782  s :     2.795782
      pz      :     1.015293  p :     3.027315
      px      :     1.006419
      py      :     1.005603
      dz2     :     0.107914  d :     0.412473
      dxz     :     0.045431
      dyz     :     0.068111
      dx2y2   :     0.089242
      dxy     :     0.101775
      f0      :     0.005463  f :     0.043675
      f+1     :     0.003985
      f-1     :     0.005375
      f+2     :     0.007236
      f-2     :     0.007573
      f+3     :     0.005997
      f-3     :     0.008048
 49 C s       :     2.799249  s :     2.799249
      pz      :     1.008949  p :     3.019947
      px      :     1.008666
      py      :     1.002332
      dz2     :     0.068319  d :     0.401855
      dxz     :     0.099535
      dyz     :     0.071131
      dx2y2   :     0.087507
      dxy     :     0.075362
      f0      :     0.006654  f :     0.044224
      f+1     :     0.005440
      f-1     :     0.006073
      f+2     :     0.006765
      f-2     :     0.005942
      f+3     :     0.007722
      f-3     :     0.005627
 50 H s       :     0.803187  s :     0.803187
      pz      :     0.034550  p :     0.069825
      px      :     0.017466
      py      :     0.017809
 51 H s       :     0.798040  s :     0.798040
      pz      :     0.013805  p :     0.061600
      px      :     0.034581
      py      :     0.013214
 52 H s       :     0.800415  s :     0.800415
      pz      :     0.021307  p :     0.066603
      px      :     0.023629
      py      :     0.021667
 53 H s       :     0.800500  s :     0.800500
      pz      :     0.028263  p :     0.058906
      px      :     0.013463
      py      :     0.017180
 54 H s       :     0.803739  s :     0.803739
      pz      :     0.024807  p :     0.065857
      px      :     0.014325
      py      :     0.026724
 55 H s       :     0.806498  s :     0.806498
      pz      :     0.019850  p :     0.068016
      px      :     0.032960
      py      :     0.015205
 56 H s       :     0.801505  s :     0.801505
      pz      :     0.037216  p :     0.063897
      px      :     0.013540
      py      :     0.013141
 57 H s       :     0.803175  s :     0.803175
      pz      :     0.013708  p :     0.059949
      px      :     0.028766
      py      :     0.017476
 58 H s       :     0.805068  s :     0.805068
      pz      :     0.021694  p :     0.058095
      px      :     0.023930
      py      :     0.012470
 59 H s       :     0.802627  s :     0.802627
      pz      :     0.015277  p :     0.060386
      px      :     0.015439
      py      :     0.029670
 60 C s       :     2.786039  s :     2.786039
      pz      :     1.011661  p :     3.017872
      px      :     0.996358
      py      :     1.009853
      dz2     :     0.096393  d :     0.409068
      dxz     :     0.089854
      dyz     :     0.046400
      dx2y2   :     0.100271
      dxy     :     0.076151
      f0      :     0.004982  f :     0.045373
      f+1     :     0.007198
      f-1     :     0.006176
      f+2     :     0.004691
      f-2     :     0.008432
      f+3     :     0.007372
      f-3     :     0.006523
 61 C s       :     2.770279  s :     2.770279
      pz      :     1.014994  p :     3.044038
      px      :     1.002117
      py      :     1.026927
      dz2     :     0.070442  d :     0.391838
      dxz     :     0.090605
      dyz     :     0.079078
      dx2y2   :     0.080046
      dxy     :     0.071667
      f0      :     0.008736  f :     0.044147
      f+1     :     0.005972
      f-1     :     0.003759
      f+2     :     0.007528
      f-2     :     0.006640
      f+3     :     0.005585
      f-3     :     0.005928
 62 C s       :     2.805393  s :     2.805393
      pz      :     1.014159  p :     3.021613
      px      :     0.987709
      py      :     1.019745
      dz2     :     0.098654  d :     0.378409
      dxz     :     0.063825
      dyz     :     0.046562
      dx2y2   :     0.079658
      dxy     :     0.089710
      f0      :     0.004302  f :     0.040075
      f+1     :     0.005059
      f-1     :     0.005998
      f+2     :     0.007532
      f-2     :     0.005259
      f+3     :     0.007176
      f-3     :     0.004748
 63 C s       :     2.806315  s :     2.806315
      pz      :     1.014941  p :     3.019661
      px      :     0.983544
      py      :     1.021176
      dz2     :     0.083532  d :     0.406967
      dxz     :     0.113722
      dyz     :     0.066172
      dx2y2   :     0.087418
      dxy     :     0.056123
      f0      :     0.008555  f :     0.044742
      f+1     :     0.007768
      f-1     :     0.005600
      f+2     :     0.006496
      f-2     :     0.005369
      f+3     :     0.005280
      f-3     :     0.005674
 64 C s       :     2.777809  s :     2.777809
      pz      :     1.017116  p :     3.024744
      px      :     0.992519
      py      :     1.015109
      dz2     :     0.093329  d :     0.445593
      dxz     :     0.087960
      dyz     :     0.087623
      dx2y2   :     0.064715
      dxy     :     0.111967
      f0      :     0.007330  f :     0.049489
      f+1     :     0.008511
      f-1     :     0.006095
      f+2     :     0.006986
      f-2     :     0.006779
      f+3     :     0.007701
      f-3     :     0.006087
 65 H s       :     0.802277  s :     0.802277
      pz      :     0.033121  p :     0.067134
      px      :     0.016343
      py      :     0.017670
 66 H s       :     0.803255  s :     0.803255
      pz      :     0.012262  p :     0.059587
      px      :     0.013949
      py      :     0.033377
 67 H s       :     0.803368  s :     0.803368
      pz      :     0.021135  p :     0.075201
      px      :     0.019387
      py      :     0.034679
 68 H s       :     0.804573  s :     0.804573
      pz      :     0.021149  p :     0.073119
      px      :     0.032302
      py      :     0.019668
 69 H s       :     0.804516  s :     0.804516
      pz      :     0.034858  p :     0.063613
      px      :     0.013225
      py      :     0.015530
 70 H s       :     0.802309  s :     0.802309
      pz      :     0.013317  p :     0.062270
      px      :     0.018049
      py      :     0.030905
 71 H s       :     0.804709  s :     0.804709
      pz      :     0.024003  p :     0.059425
      px      :     0.022824
      py      :     0.012598
 72 H s       :     0.796023  s :     0.796023
      pz      :     0.015886  p :     0.053731
      px      :     0.010836
      py      :     0.027009
 73 H s       :     0.806523  s :     0.806523
      pz      :     0.013420  p :     0.059808
      px      :     0.022513
      py      :     0.023876
 74 H s       :     0.804771  s :     0.804771
      pz      :     0.024854  p :     0.064675
      px      :     0.017752
      py      :     0.022068
 75 C s       :     2.780845  s :     2.780845
      pz      :     0.991099  p :     3.024336
      px      :     1.006427
      py      :     1.026811
      dz2     :     0.083954  d :     0.411713
      dxz     :     0.110779
      dyz     :     0.070717
      dx2y2   :     0.067766
      dxy     :     0.078497
      f0      :     0.007993  f :     0.044954
      f+1     :     0.007964
      f-1     :     0.005103
      f+2     :     0.006000
      f-2     :     0.006199
      f+3     :     0.005338
      f-3     :     0.006356
 76 C s       :     2.786365  s :     2.786365
      pz      :     0.989001  p :     3.031615
      px      :     1.000397
      py      :     1.042217
      dz2     :     0.090597  d :     0.389282
      dxz     :     0.093359
      dyz     :     0.069667
      dx2y2   :     0.039761
      dxy     :     0.095898
      f0      :     0.006048  f :     0.043242
      f+1     :     0.009638
      f-1     :     0.005444
      f+2     :     0.006677
      f-2     :     0.007037
      f+3     :     0.005574
      f-3     :     0.002824
 77 C s       :     2.786942  s :     2.786942
      pz      :     1.003081  p :     3.033405
      px      :     0.994465
      py      :     1.035860
      dz2     :     0.054787  d :     0.398801
      dxz     :     0.097000
      dyz     :     0.098854
      dx2y2   :     0.086811
      dxy     :     0.061349
      f0      :     0.006225  f :     0.043117
      f+1     :     0.010565
      f-1     :     0.002157
      f+2     :     0.006834
      f-2     :     0.005098
      f+3     :     0.003662
      f-3     :     0.008576
 78 C s       :     2.798296  s :     2.798296
      pz      :     0.986275  p :     3.031807
      px      :     0.997391
      py      :     1.048141
      dz2     :     0.097721  d :     0.379160
      dxz     :     0.094593
      dyz     :     0.056235
      dx2y2   :     0.039944
      dxy     :     0.090666
      f0      :     0.006112  f :     0.040592
      f+1     :     0.007835
      f-1     :     0.006802
      f+2     :     0.006839
      f-2     :     0.005328
      f+3     :     0.004693
      f-3     :     0.002984
 79 C s       :     2.787155  s :     2.787155
      pz      :     0.991047  p :     3.027581
      px      :     1.004702
      py      :     1.031832
      dz2     :     0.071029  d :     0.394701
      dxz     :     0.092049
      dyz     :     0.079384
      dx2y2   :     0.075603
      dxy     :     0.076636
      f0      :     0.009008  f :     0.044436
      f+1     :     0.007539
      f-1     :     0.003963
      f+2     :     0.006438
      f-2     :     0.004644
      f+3     :     0.005008
      f-3     :     0.007835
 80 H s       :     0.798586  s :     0.798586
      pz      :     0.013570  p :     0.058420
      px      :     0.014667
      py      :     0.030184
 81 H s       :     0.805009  s :     0.805009
      pz      :     0.026395  p :     0.073828
      px      :     0.020979
      py      :     0.026454
 82 H s       :     0.805775  s :     0.805775
      pz      :     0.014949  p :     0.066199
      px      :     0.021131
      py      :     0.030119
 83 H s       :     0.802907  s :     0.802907
      pz      :     0.019133  p :     0.069732
      px      :     0.021340
      py      :     0.029259
 84 H s       :     0.805818  s :     0.805818
      pz      :     0.022341  p :     0.067844
      px      :     0.014948
      py      :     0.030555
 85 H s       :     0.794887  s :     0.794887
      pz      :     0.024930  p :     0.071266
      px      :     0.015695
      py      :     0.030641
 86 H s       :     0.804317  s :     0.804317
      pz      :     0.016175  p :     0.070878
      px      :     0.020454
      py      :     0.034249
 87 H s       :     0.801410  s :     0.801410
      pz      :     0.015225  p :     0.066876
      px      :     0.026394
      py      :     0.025257
 88 H s       :     0.802718  s :     0.802718
      pz      :     0.022353  p :     0.062246
      px      :     0.014607
      py      :     0.025286
 89 H s       :     0.803049  s :     0.803049
      pz      :     0.018029  p :     0.070706
      px      :     0.017844
      py      :     0.034833


                      *****************************
                      * 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      6.2059     6.0000    -0.2059     3.9821     3.6694     0.3127
  1 C      6.2106     6.0000    -0.2106     3.9786     3.6637     0.3150
  2 C      6.2334     6.0000    -0.2334     3.9882     3.6681     0.3201
  3 C      6.2146     6.0000    -0.2146     3.9994     3.6844     0.3150
  4 C      6.2052     6.0000    -0.2052     4.0228     3.7100     0.3129
  5 H      0.8890     1.0000     0.1110     0.9799     0.9286     0.0513
  6 H      0.9037     1.0000     0.0963     0.9796     0.9281     0.0515
  7 H      0.8910     1.0000     0.1090     0.9784     0.9278     0.0506
  8 H      0.8994     1.0000     0.1006     0.9768     0.9250     0.0518
  9 H      0.8968     1.0000     0.1032     0.9976     0.9470     0.0506
 10 H      0.8925     1.0000     0.1075     0.9762     0.9250     0.0512
 11 H      0.8863     1.0000     0.1137     0.9800     0.9315     0.0485
 12 H      0.8914     1.0000     0.1086     0.9852     0.9374     0.0478
 13 H      0.8977     1.0000     0.1023     0.9804     0.9315     0.0489
 14 H      0.8833     1.0000     0.1167     0.9781     0.9295     0.0486
 15 C      6.1688     6.0000    -0.1688     3.9989     3.6749     0.3240
 16 C      6.2419     6.0000    -0.2419     3.9631     3.6356     0.3275
 17 C      6.2768     6.0000    -0.2768     4.0223     3.6933     0.3290
 18 C      6.1825     6.0000    -0.1825     3.9394     3.6249     0.3145
 19 C      6.2250     6.0000    -0.2250     3.9953     3.6778     0.3176
 20 H      0.9527     1.0000     0.0473     1.0400     0.9863     0.0537
 21 H      0.8735     1.0000     0.1265     0.9740     0.9246     0.0493
 22 H      0.8912     1.0000     0.1088     0.9815     0.9297     0.0518
 23 H      0.8773     1.0000     0.1227     0.9717     0.9195     0.0523
 24 H      0.8760     1.0000     0.1240     0.9677     0.9134     0.0542
 25 H      0.8813     1.0000     0.1187     0.9729     0.9225     0.0504
 26 H      0.8855     1.0000     0.1145     0.9763     0.9250     0.0513
 27 H      0.8863     1.0000     0.1137     0.9778     0.9273     0.0505
 28 H      0.8838     1.0000     0.1162     0.9744     0.9232     0.0512
 29 H      0.8984     1.0000     0.1016     0.9865     0.9368     0.0497
 30 C      6.2340     6.0000    -0.2340     3.9929     3.6790     0.3139
 31 C      6.2016     6.0000    -0.2016     3.9736     3.6606     0.3131
 32 C      6.2123     6.0000    -0.2123     3.9608     3.6396     0.3212
 33 C      6.2622     6.0000    -0.2622     3.9791     3.6596     0.3195
 34 C      6.1881     6.0000    -0.1881     3.9871     3.6731     0.3140
 35 H      0.8698     1.0000     0.1302     0.9681     0.9214     0.0467
 36 H      0.8922     1.0000     0.1078     0.9743     0.9217     0.0526
 37 H      0.8945     1.0000     0.1055     0.9848     0.9351     0.0497
 38 H      0.9024     1.0000     0.0976     0.9890     0.9338     0.0552
 39 H      0.8863     1.0000     0.1137     0.9728     0.9189     0.0539
 40 H      0.8912     1.0000     0.1088     0.9773     0.9244     0.0528
 41 H      0.8891     1.0000     0.1109     0.9787     0.9285     0.0502
 42 H      0.8907     1.0000     0.1093     0.9745     0.9196     0.0550
 43 H      0.8745     1.0000     0.1255     0.9777     0.9299     0.0478
 44 H      0.9058     1.0000     0.0942     0.9940     0.9394     0.0545
 45 C      6.1922     6.0000    -0.1922     3.9976     3.6860     0.3116
 46 C      6.2134     6.0000    -0.2134     4.0001     3.6842     0.3159
 47 C      6.2405     6.0000    -0.2405     3.9874     3.6649     0.3224
 48 C      6.2225     6.0000    -0.2225     3.9478     3.6186     0.3292
 49 C      6.2426     6.0000    -0.2426     4.0154     3.6916     0.3238
 50 H      0.8858     1.0000     0.1142     0.9778     0.9290     0.0487
 51 H      0.8942     1.0000     0.1058     0.9784     0.9258     0.0526
 52 H      0.8834     1.0000     0.1166     0.9752     0.9253     0.0499
 53 H      0.8885     1.0000     0.1115     0.9776     0.9240     0.0536
 54 H      0.8890     1.0000     0.1110     0.9762     0.9246     0.0516
 55 H      0.8780     1.0000     0.1220     0.9730     0.9230     0.0500
 56 H      0.8866     1.0000     0.1134     0.9698     0.9157     0.0541
 57 H      0.9059     1.0000     0.0941     0.9732     0.9170     0.0562
 58 H      0.8863     1.0000     0.1137     0.9742     0.9208     0.0533
 59 H      0.8857     1.0000     0.1143     0.9747     0.9218     0.0530
 60 C      6.2087     6.0000    -0.2087     3.9732     3.6543     0.3189
 61 C      6.2207     6.0000    -0.2207     4.0080     3.6980     0.3100
 62 C      6.2129     6.0000    -0.2129     3.9964     3.6745     0.3218
 63 C      6.2584     6.0000    -0.2584     3.9649     3.6326     0.3322
 64 C      6.2123     6.0000    -0.2123     3.9399     3.6215     0.3184
 65 H      0.8908     1.0000     0.1092     0.9780     0.9276     0.0504
 66 H      0.8984     1.0000     0.1016     0.9839     0.9292     0.0546
 67 H      0.8857     1.0000     0.1143     0.9782     0.9303     0.0479
 68 H      0.8859     1.0000     0.1141     0.9801     0.9321     0.0480
 69 H      0.8858     1.0000     0.1142     0.9801     0.9283     0.0518
 70 H      0.8829     1.0000     0.1171     0.9741     0.9220     0.0521
 71 H      0.8641     1.0000     0.1359     0.9722     0.9200     0.0522
 72 H      0.9005     1.0000     0.0995     0.9725     0.9133     0.0592
 73 H      0.9069     1.0000     0.0931     0.9792     0.9237     0.0556
 74 H      0.8833     1.0000     0.1167     0.9707     0.9202     0.0506
 75 C      6.2369     6.0000    -0.2369     4.0106     3.6957     0.3149
 76 C      6.2226     6.0000    -0.2226     3.9924     3.6738     0.3187
 77 C      6.1913     6.0000    -0.1913     3.9057     3.5835     0.3222
 78 C      6.2534     6.0000    -0.2534     3.9660     3.6375     0.3285
 79 C      6.1842     6.0000    -0.1842     3.9896     3.6741     0.3155
 80 H      0.8898     1.0000     0.1102     0.9729     0.9190     0.0539
 81 H      0.8864     1.0000     0.1136     0.9833     0.9348     0.0485
 82 H      0.8792     1.0000     0.1208     0.9756     0.9256     0.0500
 83 H      0.8876     1.0000     0.1124     0.9767     0.9272     0.0495
 84 H      0.8847     1.0000     0.1153     0.9748     0.9246     0.0502
 85 H      0.9294     1.0000     0.0706     1.0116     0.9562     0.0554
 86 H      0.8906     1.0000     0.1094     0.9761     0.9258     0.0504
 87 H      0.8976     1.0000     0.1024     0.9862     0.9320     0.0542
 88 H      0.8837     1.0000     0.1163     0.9759     0.9251     0.0508
 89 H      0.8939     1.0000     0.1061     0.9829     0.9338     0.0491

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9148 B(  0-C ,  4-C ) :   0.9307 B(  0-C ,  5-H ) :   0.9284 
B(  0-C ,  6-H ) :   0.9405 B(  1-C ,  2-C ) :   0.9208 B(  1-C ,  7-H ) :   0.9361 
B(  1-C ,  8-H ) :   0.9369 B(  2-C ,  3-C ) :   0.9112 B(  2-C ,  9-H ) :   0.9372 
B(  2-C , 10-H ) :   0.9394 B(  3-C ,  4-C ) :   0.9236 B(  3-C , 11-H ) :   0.9373 
B(  3-C , 12-H ) :   0.9449 B(  4-C , 13-H ) :   0.9464 B(  4-C , 14-H ) :   0.9336 
B( 15-C , 16-C ) :   0.9031 B( 15-C , 19-C ) :   0.9289 B( 15-C , 20-H ) :   0.9544 
B( 15-C , 21-H ) :   0.9256 B( 16-C , 17-C ) :   0.9074 B( 16-C , 22-H ) :   0.9378 
B( 16-C , 23-H ) :   0.9306 B( 17-C , 18-C ) :   0.9127 B( 17-C , 24-H ) :   0.9301 
B( 17-C , 25-H ) :   0.9330 B( 18-C , 19-C ) :   0.9061 B( 18-C , 26-H ) :   0.9345 
B( 18-C , 27-H ) :   0.9327 B( 19-C , 28-H ) :   0.9353 B( 19-C , 29-H ) :   0.9366 
B( 30-C , 31-C ) :   0.9142 B( 30-C , 34-C ) :   0.9121 B( 30-C , 35-H ) :   0.9508 
B( 30-C , 36-H ) :   0.9312 B( 31-C , 32-C ) :   0.9177 B( 31-C , 37-H ) :   0.9406 
B( 31-C , 38-H ) :   0.9290 B( 32-C , 33-C ) :   0.9026 B( 32-C , 39-H ) :   0.9287 
B( 32-C , 40-H ) :   0.9427 B( 33-C , 34-C ) :   0.9204 B( 33-C , 41-H ) :   0.9410 
B( 33-C , 42-H ) :   0.9368 B( 34-C , 43-H ) :   0.9301 B( 34-C , 44-H ) :   0.9405 
B( 45-C , 46-C ) :   0.9348 B( 45-C , 49-C ) :   0.9248 B( 45-C , 50-H ) :   0.9368 
B( 45-C , 51-H ) :   0.9366 B( 46-C , 47-C ) :   0.9243 B( 46-C , 52-H ) :   0.9376 
B( 46-C , 53-H ) :   0.9320 B( 47-C , 48-C ) :   0.8909 B( 47-C , 54-H ) :   0.9385 
B( 47-C , 55-H ) :   0.9364 B( 48-C , 49-C ) :   0.9194 B( 48-C , 56-H ) :   0.9274 
B( 48-C , 57-H ) :   0.9382 B( 49-C , 58-H ) :   0.9316 B( 49-C , 59-H ) :   0.9329 
B( 60-C , 61-C ) :   0.9134 B( 60-C , 64-C ) :   0.9020 B( 60-C , 65-H ) :   0.9392 
B( 60-C , 66-H ) :   0.9387 B( 61-C , 62-C ) :   0.9204 B( 61-C , 67-H ) :   0.9426 
B( 61-C , 68-H ) :   0.9446 B( 62-C , 63-C ) :   0.9165 B( 62-C , 69-H ) :   0.9342 
B( 62-C , 70-H ) :   0.9347 B( 63-C , 64-C ) :   0.8945 B( 63-C , 71-H ) :   0.9233 
B( 63-C , 72-H ) :   0.9347 B( 64-C , 73-H ) :   0.9346 B( 64-C , 74-H ) :   0.9442 
B( 75-C , 76-C ) :   0.9222 B( 75-C , 79-C ) :   0.9294 B( 75-C , 80-H ) :   0.9379 
B( 75-C , 81-H ) :   0.9464 B( 76-C , 77-C ) :   0.8865 B( 76-C , 82-H ) :   0.9345 
B( 76-C , 83-H ) :   0.9490 B( 77-C , 78-C ) :   0.8775 B( 77-C , 84-H ) :   0.9386 
B( 77-C , 85-H ) :   0.9489 B( 78-C , 79-C ) :   0.9084 B( 78-C , 86-H ) :   0.9413 
B( 78-C , 87-H ) :   0.9353 B( 79-C , 88-H ) :   0.9336 B( 79-C , 89-H ) :   0.9437 



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

Total time                : 1788.578 sec
Integral trafo            :   19.910 sec (  1.1%)
FC preparation            :   39.940 sec (  2.2%)
I/O of integrals          :    0.750 sec (  0.0%)
K(i,j) Operators          :  101.189 sec (  5.7%)
T(i,j) pair energies      :    8.903 sec (  0.5%)
V-calculation             :    0.136 sec (  0.0%)
V**(-1/2)                 :    1.238 sec (  0.1%)
Gamma(ia|P)               :   92.749 sec (  5.2%)
Gamma-Trafo               :    6.692 sec (  0.4%)
D(virtual)                :    2.751 sec (  0.2%)
D(internal)               :  281.485 sec ( 15.7%)
W(virtual)                :    5.514 sec (  0.3%)
W(internal)               :  543.658 sec ( 30.4%)
L(virtual)                :   91.790 sec (  5.1%)
L(internal)               :    3.315 sec (  0.2%)
G(D)                      :   22.593 sec (  1.3%)
G(Z)                      :   23.513 sec (  1.3%)
Z-Vector Solution         :   57.641 sec (  3.2%)
3-Index Derivative        :  123.576 sec (  6.9%)
2-Index Derivative        :    1.203 sec (  0.1%)
Separable Gradient (RIJ)  :   24.056 sec (  1.3%)
Separable Gradient (COSX) :  184.970 sec ( 10.3%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.268505839 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.00820485  -0.00810414  -0.01105057
  1:  -0.00076276   0.01126387  -0.00466578
  2:  -0.02638834   0.00692753  -0.00703068
  3:  -0.01198118  -0.04439304  -0.04174868
  4:   0.01633814  -0.00286350  -0.02025901
  5:   0.00659560   0.00267514   0.01156032
  6:  -0.00131258  -0.00585775   0.00741335
  7:   0.00154771   0.00226603  -0.00172221
  8:   0.00833211   0.00199454   0.00494543
  9:   0.01276383  -0.00504950   0.00406739
 10:   0.00674430   0.00994658  -0.00176992
 11:   0.00795447   0.00527330   0.01080561
 12:  -0.00639073   0.03224849   0.01404413
 13:   0.00130219  -0.01316485   0.03382379
 14:  -0.00751979   0.00694767   0.00128382
 15:   0.00530958   0.00936233   0.02868515
 16:  -0.00833389   0.01565600  -0.02001686
 17:   0.03555008  -0.00796566   0.00059940
 18:   0.02281182  -0.01001718   0.01071265
 19:   0.01965243  -0.00918661  -0.03841244
 20:  -0.01106948   0.01238775  -0.01434933
 21:  -0.00904469  -0.00246688   0.00284723
 22:   0.00268294  -0.00459881   0.00863341
 23:   0.00591282  -0.01459702  -0.00446907
 24:  -0.02504870   0.02118996   0.00183457
 25:  -0.00148331  -0.00807733   0.00500087
 26:   0.00955139  -0.00541576   0.00590640
 27:  -0.01264890  -0.00470930  -0.00583618
 28:  -0.00596301   0.00484503   0.01265412
 29:  -0.03091310   0.01259925   0.01075480
 30:  -0.04237014   0.04691675   0.00455282
 31:   0.01516197  -0.02694358   0.02157820
 32:  -0.00146597   0.00990874   0.03749359
 33:   0.03264256  -0.00364559   0.02196057
 34:   0.02506399  -0.03582177  -0.00059171
 35:   0.01341951  -0.02624257  -0.03943812
 36:   0.02131277  -0.00170726  -0.00316834
 37:  -0.00976873  -0.01245800   0.00958228
 38:  -0.01486668   0.02536846   0.00206010
 39:   0.00447244  -0.01470079  -0.02520188
 40:  -0.01218597   0.00224623  -0.01035918
 41:  -0.00284624   0.01263560   0.00964772
 42:  -0.01553918   0.01111870  -0.02525475
 43:  -0.00757930   0.00349137  -0.00358206
 44:  -0.00567114   0.00971888   0.00013384
 45:   0.02644242   0.01081494  -0.02425065
 46:  -0.03479150  -0.03256376   0.02290473
 47:   0.02441691   0.01436889  -0.03224632
 48:  -0.04072554   0.01601409  -0.01968617
 49:   0.00251427   0.00728528   0.00602608
 50:  -0.00747369   0.01040985   0.01441521
 51:  -0.01079585  -0.00983121   0.01149960
 52:   0.00251573   0.00067040  -0.00597662
 53:   0.01188980   0.01620768  -0.01461305
 54:   0.00821116   0.00097962  -0.00163227
 55:   0.00569663   0.00580828   0.02026064
 56:   0.00630784  -0.01204715   0.01837993
 57:   0.02123530  -0.00640018   0.00084246
 58:  -0.02488856  -0.00744806   0.01424506
 59:   0.01017512  -0.01725840  -0.00754260
 60:  -0.01700151  -0.01364083  -0.01042036
 61:  -0.05513230   0.01789302  -0.00979887
 62:  -0.00370171   0.00728877   0.00356522
 63:   0.00262071   0.06134794  -0.00006884
 64:  -0.03658582  -0.04193321   0.00507612
 65:   0.00855751  -0.00468223  -0.00558538
 66:   0.01726721   0.02167857  -0.00048695
 67:   0.00499259  -0.03124212   0.02962563
 68:   0.02246866   0.02055424  -0.01339852
 69:   0.00127367   0.00317336  -0.00990290
 70:  -0.00897331  -0.01279183   0.00316649
 71:   0.02211094  -0.00932463  -0.02082037
 72:   0.01853413  -0.02426049   0.03767390
 73:   0.01284152   0.01175813  -0.00269622
 74:   0.00987680  -0.00681994  -0.00573386
 75:   0.01708748   0.04253345   0.01290542
 76:  -0.03358042  -0.00487371  -0.00520697
 77:  -0.00872412   0.00839868  -0.01615401
 78:   0.01832173  -0.00201301  -0.00224160
 79:  -0.00904719  -0.02033419   0.03737770
 80:  -0.00431185  -0.02252125   0.00730580
 81:   0.01934506  -0.02318146  -0.01897664
 82:  -0.00284105  -0.00485160  -0.01364503
 83:   0.00987070   0.01416274  -0.00136533
 84:   0.00011827  -0.00417977   0.00217639
 85:  -0.00344215   0.00492166   0.00628120
 86:  -0.00804953  -0.01609130  -0.00138071
 87:   0.01735727  -0.00377811  -0.00761680
 88:   0.00005518   0.01252637   0.00851634
 89:  -0.00796329   0.01435371  -0.01430886

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.279106
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.7 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.268505838830
-------------------------   --------------------


                            ***************************************
                            *     ORCA property calculations      *
                            ***************************************

                                    ---------------------
                                    Active property flags
                                    ---------------------
   (+) Dipole Moment


------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (32.009720, 35.123612 43.570077)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.29922       0.26530      -0.31942
Nuclear contribution   :      0.27314      -0.24100       0.32134
                        -----------------------------------------
Total Dipole Moment    :     -0.02608       0.02430       0.00192
                        -----------------------------------------
Magnitude (a.u.)       :      0.03570
Magnitude (Debye)      :      0.09075



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002811     0.002433     0.002060 
Rotational constants in MHz :    84.279868    72.934229    61.750046 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.014868     0.030459     0.011215 
x,y,z [Debye]:    -0.037791     0.077421     0.028507 

 

                         *** MP2 UNRELAXED DENSITY ***

------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (32.009720, 35.123612 43.570077)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.29938       0.26578      -0.31868
Nuclear contribution   :      0.27314      -0.24100       0.32134
                        -----------------------------------------
Total Dipole Moment    :     -0.02624       0.02478       0.00266
                        -----------------------------------------
Magnitude (a.u.)       :      0.03619
Magnitude (Debye)      :      0.09199



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002811     0.002433     0.002060 
Rotational constants in MHz :    84.279868    72.934229    61.750046 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.014840     0.030724     0.012068 
x,y,z [Debye]:    -0.037721     0.078095     0.030675 

 

                           *** MP2 RELAXED DENSITY ***

------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (32.009720, 35.123612 43.570077)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.28961       0.26336      -0.30971
Nuclear contribution   :      0.27314      -0.24100       0.32134
                        -----------------------------------------
Total Dipole Moment    :     -0.01647       0.02236       0.01162
                        -----------------------------------------
Magnitude (a.u.)       :      0.03011
Magnitude (Debye)      :      0.07652



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002811     0.002433     0.002060 
Rotational constants in MHz :    84.279868    72.934229    61.750046 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.006791     0.022385     0.018952 
x,y,z [Debye]:    -0.017262     0.056899     0.048173 

 

Timings for individual modules:

Sum of individual times         ...     2040.032 sec (=  34.001 min)
GTO integral calculation        ...        5.350 sec (=   0.089 min)   0.3 %
SCF iterations                  ...      242.609 sec (=   4.043 min)  11.9 %
MP2 module                      ...     1792.073 sec (=  29.868 min)  87.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 6 seconds 192 msec
