
                                 *****************
                                 * 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  19.53  17.91  19.92  #1
| 14>   C  18.11  18.23  19.57  #2
| 15>   C  17.53  19.07  20.72  #3
| 16>   C  18.55  18.98  21.91  #4
| 17>   C  19.72  18.14  21.4  #5
| 18>   H  20.22  18.56  19.4  #6
| 19>   H  19.66  16.89  19.69  #7
| 20>   H  17.58  17.29  19.63  #8
| 21>   H  18.09  18.64  18.55  #9
| 22>   H  16.62  18.63  21.12  #10
| 23>   H  17.34  20.09  20.46  #11
| 24>   H  18  18.47  22.74  #12
| 25>   H  18.89  19.94  22.34  #13
| 26>   H  19.78  17.19  21.88  #14
| 27>   H  20.59  18.77  21.43  #15
| 28>   C  20.52  19.73  13.75  #16
| 29>   C  20.34  19.55  15.29  #17
| 30>   C  18.82  19.49  15.6  #18
| 31>   C  18.04  19.32  14.31  #19
| 32>   C  19.07  19.55  13.14  #20
| 33>   H  21.26  18.95  13.4  #21
| 34>   H  20.98  20.74  13.6  #22
| 35>   H  20.9  20.31  15.82  #23
| 36>   H  20.78  18.62  15.62  #24
| 37>   H  18.5  20.36  16.16  #25
| 38>   H  18.52  18.66  16.14  #26
| 39>   H  17.19  19.97  14.28  #27
| 40>   H  17.71  18.29  14.23  #28
| 41>   H  18.77  20.5  12.63  #29
| 42>   H  19.01  18.64  12.45  #30
| 43>   C  18.95  22.86  20.2  #31
| 44>   C  19.62  21.61  19.51  #32
| 45>   C  20.64  22.07  18.38  #33
| 46>   C  20.82  23.55  18.71  #34
| 47>   C  19.76  24.07  19.66  #35
| 48>   H  18.96  22.84  21.31  #36
| 49>   H  17.83  22.99  20  #37
| 50>   H  18.93  20.93  19.03  #38
| 51>   H  20.16  21  20.17  #39
| 52>   H  20.45  21.79  17.29  #40
| 53>   H  21.57  21.59  18.6  #41
| 54>   H  20.91  24.13  17.75  #42
| 55>   H  21.77  23.77  19.19  #43
| 56>   H  19.01  24.74  19.19  #44
| 57>   H  20.33  24.6  20.5  #45
| 58>   C  23.51  17.26  18.62  #46
| 59>   C  23.56  18.71  19.06  #47
| 60>   C  24.33  19.58  18.03  #48
| 61>   C  24.67  18.68  16.82  #49
| 62>   C  23.95  17.3  17.12  #50
| 63>   H  22.5  16.86  18.67  #51
| 64>   H  24.15  16.55  19.18  #52
| 65>   H  23.84  18.8  20.09  #53
| 66>   H  22.57  19.09  19.07  #54
| 67>   H  25.24  19.94  18.53  #55
| 68>   H  23.73  20.47  17.82  #56
| 69>   H  25.69  18.54  16.62  #57
| 70>   H  24.24  19.22  16  #58
| 71>   H  24.74  16.56  16.75  #59
| 72>   H  23.11  17.15  16.36  #60
| 73>   C  20.63  13.6  14.11  #61
| 74>   C  19.12  13.56  14.52  #62
| 75>   C  18.82  14.81  15.36  #63
| 76>   C  20.01  15.7  15.34  #64
| 77>   C  21.15  14.89  14.83  #65
| 78>   H  20.79  13.7  13.04  #66
| 79>   H  21.16  12.73  14.37  #67
| 80>   H  18.97  12.72  15.17  #68
| 81>   H  18.4  13.52  13.69  #69
| 82>   H  18.44  14.49  16.36  #70
| 83>   H  17.95  15.24  14.89  #71
| 84>   H  20.13  16  16.38  #72
| 85>   H  19.85  16.56  14.64  #73
| 86>   H  21.76  14.64  15.7  #74
| 87>   H  21.84  15.5  14.17  #75
| 88>   C  22.43  22.84  22.57  #76
| 89>   C  23.44  23.06  21.41  #77
| 90>   C  24.69  22.26  21.76  #78
| 91>   C  24.28  21.24  22.82  #79
| 92>   C  22.89  21.63  23.36  #80
| 93>   H  21.48  22.56  22.1  #81
| 94>   H  22.37  23.78  23.14  #82
| 95>   H  23.62  24.12  21.3  #83
| 96>   H  23  22.67  20.51  #84
| 97>   H  25.54  22.87  22.16  #85
| 98>   H  25.14  21.8  20.83  #86
| 99>   H  24.96  21.23  23.66  #87
|100>   H  24.2  20.25  22.45  #88
|101>   H  23.03  21.82  24.43  #89
|102>   H  22.12  20.83  23.21  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     19.530000   17.910000   19.920000
  C     18.110000   18.230000   19.570000
  C     17.530000   19.070000   20.720000
  C     18.550000   18.980000   21.910000
  C     19.720000   18.140000   21.400000
  H     20.220000   18.560000   19.400000
  H     19.660000   16.890000   19.690000
  H     17.580000   17.290000   19.630000
  H     18.090000   18.640000   18.550000
  H     16.620000   18.630000   21.120000
  H     17.340000   20.090000   20.460000
  H     18.000000   18.470000   22.740000
  H     18.890000   19.940000   22.340000
  H     19.780000   17.190000   21.880000
  H     20.590000   18.770000   21.430000
  C     20.520000   19.730000   13.750000
  C     20.340000   19.550000   15.290000
  C     18.820000   19.490000   15.600000
  C     18.040000   19.320000   14.310000
  C     19.070000   19.550000   13.140000
  H     21.260000   18.950000   13.400000
  H     20.980000   20.740000   13.600000
  H     20.900000   20.310000   15.820000
  H     20.780000   18.620000   15.620000
  H     18.500000   20.360000   16.160000
  H     18.520000   18.660000   16.140000
  H     17.190000   19.970000   14.280000
  H     17.710000   18.290000   14.230000
  H     18.770000   20.500000   12.630000
  H     19.010000   18.640000   12.450000
  C     18.950000   22.860000   20.200000
  C     19.620000   21.610000   19.510000
  C     20.640000   22.070000   18.380000
  C     20.820000   23.550000   18.710000
  C     19.760000   24.070000   19.660000
  H     18.960000   22.840000   21.310000
  H     17.830000   22.990000   20.000000
  H     18.930000   20.930000   19.030000
  H     20.160000   21.000000   20.170000
  H     20.450000   21.790000   17.290000
  H     21.570000   21.590000   18.600000
  H     20.910000   24.130000   17.750000
  H     21.770000   23.770000   19.190000
  H     19.010000   24.740000   19.190000
  H     20.330000   24.600000   20.500000
  C     23.510000   17.260000   18.620000
  C     23.560000   18.710000   19.060000
  C     24.330000   19.580000   18.030000
  C     24.670000   18.680000   16.820000
  C     23.950000   17.300000   17.120000
  H     22.500000   16.860000   18.670000
  H     24.150000   16.550000   19.180000
  H     23.840000   18.800000   20.090000
  H     22.570000   19.090000   19.070000
  H     25.240000   19.940000   18.530000
  H     23.730000   20.470000   17.820000
  H     25.690000   18.540000   16.620000
  H     24.240000   19.220000   16.000000
  H     24.740000   16.560000   16.750000
  H     23.110000   17.150000   16.360000
  C     20.630000   13.600000   14.110000
  C     19.120000   13.560000   14.520000
  C     18.820000   14.810000   15.360000
  C     20.010000   15.700000   15.340000
  C     21.150000   14.890000   14.830000
  H     20.790000   13.700000   13.040000
  H     21.160000   12.730000   14.370000
  H     18.970000   12.720000   15.170000
  H     18.400000   13.520000   13.690000
  H     18.440000   14.490000   16.360000
  H     17.950000   15.240000   14.890000
  H     20.130000   16.000000   16.380000
  H     19.850000   16.560000   14.640000
  H     21.760000   14.640000   15.700000
  H     21.840000   15.500000   14.170000
  C     22.430000   22.840000   22.570000
  C     23.440000   23.060000   21.410000
  C     24.690000   22.260000   21.760000
  C     24.280000   21.240000   22.820000
  C     22.890000   21.630000   23.360000
  H     21.480000   22.560000   22.100000
  H     22.370000   23.780000   23.140000
  H     23.620000   24.120000   21.300000
  H     23.000000   22.670000   20.510000
  H     25.540000   22.870000   22.160000
  H     25.140000   21.800000   20.830000
  H     24.960000   21.230000   23.660000
  H     24.200000   20.250000   22.450000
  H     23.030000   21.820000   24.430000
  H     22.120000   20.830000   23.210000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   36.906351   33.844995   37.643345
   1 C     6.0000    0    12.011   34.222940   34.449707   36.981940
   2 C     6.0000    0    12.011   33.126899   36.037077   39.155125
   3 C     6.0000    0    12.011   35.054420   35.867002   41.403900
   4 C     6.0000    0    12.011   37.265399   34.279632   40.440139
   5 H     1.0000    0     1.008   38.210262   35.073317   36.660687
   6 H     1.0000    0     1.008   37.152016   31.917474   37.208708
   7 H     1.0000    0     1.008   33.221385   32.673365   37.095324
   8 H     1.0000    0     1.008   34.185146   35.224495   35.054420
   9 H     1.0000    0     1.008   31.407248   35.205598   39.911016
  10 H     1.0000    0     1.008   32.767851   37.964598   38.663797
  11 H     1.0000    0     1.008   34.015070   34.903242   42.972372
  12 H     1.0000    0     1.008   35.696927   37.681139   42.216482
  13 H     1.0000    0     1.008   37.378783   32.484392   41.347208
  14 H     1.0000    0     1.008   38.909461   35.470160   40.496831
  15 C     6.0000    0    12.011   38.777180   37.284297   25.983734
  16 C     6.0000    0    12.011   38.437030   36.944146   28.893913
  17 C     6.0000    0    12.011   35.564646   36.830762   29.479728
  18 C     6.0000    0    12.011   34.090659   36.509509   27.041981
  19 C     6.0000    0    12.011   36.037077   36.944146   24.831001
  20 H     1.0000    0     1.008   40.175578   35.810310   25.322330
  21 H     1.0000    0     1.008   39.646454   39.192920   25.700275
  22 H     1.0000    0     1.008   39.495276   38.380338   29.895467
  23 H     1.0000    0     1.008   39.268509   35.186701   29.517522
  24 H     1.0000    0     1.008   34.959933   38.474824   30.537974
  25 H     1.0000    0     1.008   34.997728   35.262290   30.500180
  26 H     1.0000    0     1.008   32.484392   37.737831   26.985289
  27 H     1.0000    0     1.008   33.467050   34.563091   26.890803
  28 H     1.0000    0     1.008   35.470160   38.739386   23.867241
  29 H     1.0000    0     1.008   35.923694   35.224495   23.527090
  30 C     6.0000    0    12.011   35.810310   43.199139   38.172468
  31 C     6.0000    0    12.011   37.076427   40.836982   36.868557
  32 C     6.0000    0    12.011   39.003947   41.706256   34.733166
  33 C     6.0000    0    12.011   39.344098   44.503050   35.356776
  34 C     6.0000    0    12.011   37.340988   45.485708   37.152016
  35 H     1.0000    0     1.008   35.829207   43.161345   40.270064
  36 H     1.0000    0     1.008   33.693817   43.444804   37.794523
  37 H     1.0000    0     1.008   35.772516   39.551968   35.961488
  38 H     1.0000    0     1.008   38.096879   39.684249   38.115776
  39 H     1.0000    0     1.008   38.644899   41.177132   32.673365
  40 H     1.0000    0     1.008   40.761393   40.799187   35.148906
  41 H     1.0000    0     1.008   39.514173   45.599092   33.542639
  42 H     1.0000    0     1.008   41.139338   44.918790   36.263845
  43 H     1.0000    0     1.008   35.923694   46.751825   36.263845
  44 H     1.0000    0     1.008   38.418132   46.487263   38.739386
  45 C     6.0000    0    12.011   44.427461   32.616673   35.186701
  46 C     6.0000    0    12.011   44.521948   35.356776   36.018180
  47 C     6.0000    0    12.011   45.977037   37.000838   34.071762
  48 C     6.0000    0    12.011   46.619544   35.300084   31.785194
  49 C     6.0000    0    12.011   45.258941   32.692262   32.352111
  50 H     1.0000    0     1.008   42.518838   31.860783   35.281187
  51 H     1.0000    0     1.008   45.636886   31.274968   36.244947
  52 H     1.0000    0     1.008   45.051071   35.526851   37.964598
  53 H     1.0000    0     1.008   42.651119   36.074872   36.037077
  54 H     1.0000    0     1.008   47.696688   37.681139   35.016625
  55 H     1.0000    0     1.008   44.843201   38.682694   33.674920
  56 H     1.0000    0     1.008   48.547064   35.035523   31.407248
  57 H     1.0000    0     1.008   45.806961   36.320536   30.235618
  58 H     1.0000    0     1.008   46.751825   31.293865   31.652913
  59 H     1.0000    0     1.008   43.671571   32.408803   30.915920
  60 C     6.0000    0    12.011   38.985050   25.700275   26.664036
  61 C     6.0000    0    12.011   36.131564   25.624686   27.438823
  62 C     6.0000    0    12.011   35.564646   27.986844   29.026193
  63 C     6.0000    0    12.011   37.813420   29.668700   28.988399
  64 C     6.0000    0    12.011   39.967708   28.138022   28.024639
  65 H     1.0000    0     1.008   39.287406   25.889248   24.642029
  66 H     1.0000    0     1.008   39.986605   24.056214   27.155365
  67 H     1.0000    0     1.008   35.848105   24.037316   28.667145
  68 H     1.0000    0     1.008   34.770961   25.549097   25.870351
  69 H     1.0000    0     1.008   34.846550   27.382132   30.915920
  70 H     1.0000    0     1.008   33.920584   28.799426   28.138022
  71 H     1.0000    0     1.008   38.040187   30.235618   30.953714
  72 H     1.0000    0     1.008   37.511064   31.293865   27.665591
  73 H     1.0000    0     1.008   41.120441   27.665591   29.668700
  74 H     1.0000    0     1.008   41.271619   29.290755   26.777419
  75 C     6.0000    0    12.011   42.386557   43.161345   42.651119
  76 C     6.0000    0    12.011   44.295181   43.577085   40.459037
  77 C     6.0000    0    12.011   46.657338   42.065304   41.120441
  78 C     6.0000    0    12.011   45.882551   40.137783   43.123550
  79 C     6.0000    0    12.011   43.255831   40.874776   44.144002
  80 H     1.0000    0     1.008   40.591317   42.632222   41.762948
  81 H     1.0000    0     1.008   42.273174   44.937687   43.728263
  82 H     1.0000    0     1.008   44.635331   45.580194   40.251167
  83 H     1.0000    0     1.008   43.463701   42.840091   38.758283
  84 H     1.0000    0     1.008   48.263605   43.218037   41.876331
  85 H     1.0000    0     1.008   47.507715   41.196030   39.362995
  86 H     1.0000    0     1.008   47.167564   40.118886   44.710920
  87 H     1.0000    0     1.008   45.731372   38.266954   42.424352
  88 H     1.0000    0     1.008   43.520393   41.233824   46.166009
  89 H     1.0000    0     1.008   41.800742   39.362995   43.860544

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.497097191234     0.00000000     0.00000000
 C      2   1   0     1.537693077308   107.43874599     0.00000000
 C      3   2   1     1.569904455691   106.88848628   347.95348093
 C      1   2   3     1.509768194128   108.41998491    17.43478910
 H      1   2   3     1.081203033662   111.36906974   259.44192286
 H      1   2   3     1.053660286810   105.83761844   135.69495257
 H      2   1   3     1.080786750474   105.44109804   249.07584169
 H      2   1   3     1.099499886312   108.29084008   129.59063535
 H      3   2   1     1.087060255920   111.70532166   234.82464956
 H      3   2   1     1.069626102898   113.96252922   110.64835820
 H      4   3   2     1.118704608018   105.61040054   243.36841495
 H      4   3   2     1.105486318323   116.41592860   127.36062346
 H      5   1   2     1.066067540074   108.22219681   106.12655986
 H      5   1   2     1.074569681314   102.62515432   231.20370124
 C      9   2   1     5.489353331678   151.30486909    10.46576043
 C     16   9   2     1.560897177908    20.50197467   323.14086511
 C     17  16   9     1.552449677123   108.32313702   345.05887632
 C     18  17  16     1.517036584925   109.75166932    12.28634884
 C     19  18  17     1.575658592462   106.19797086   349.34417191
 H     16   9   2     1.130707742965   115.04961279    35.66838781
 H     16   9   2     1.119910710727   118.55649513   265.40779682
 H     17  16   9     1.082635672791   110.02258789   217.51895230
 H     17  16   9     1.080462863776   110.70972274   102.96889738
 H     18  17  16     1.083005078474   111.19256828   247.55374878
 H     18  17  16     1.034649699174   114.77872852   126.20590151
 H     19  18  17     1.070467187727   111.34933480   224.48763809
 H     19  18  17     1.084527546907   109.00195740   103.64058625
 H     20  19  18     1.119196140093   106.68127828   247.62888087
 H     20  19  18     1.143590835920   107.31191051   126.56747358
 C     11   3   2     3.214436186954   138.80286680   278.04818396
 C     31  11   3     1.577181029559    64.22650723    47.89036395
 C     32  31  11     1.590251552428   110.73772462   158.20322667
 C     33  32  31     1.526990504227   101.67763553    15.08268614
 C     34  33  32     1.515420733658   112.68123149   345.02835389
 H     31  11   3     1.110225202380    84.72817337   287.08338664
 H     31  11   3     1.145120081040    67.79495603   183.26493745
 H     32  31  11     1.081156787890   114.93549976    38.11930966
 H     32  31  11     1.048475083156   113.85997408   278.26769280
 H     33  32  31     1.141315031006   120.05874147   243.26176831
 H     33  32  31     1.069439105326   106.36587881   126.62945934
 H     34  33  32     1.125211091307   108.94404394   216.87646865
 H     34  33  32     1.086876257906   113.24487000   104.51265293
 H     35  34  33     1.110090086434   114.47308496   252.38729882
 H     35  34  33     1.145163743750   105.69309528   129.20463499
 C      6   1   2     3.622499137336   117.86655854   209.36340403
 C     46   6   1     1.516113452219    67.92891937   219.50973283
 C     47  46   6     1.552642908076   111.08366144   232.42060163
 C     48  47  46     1.545865453395   107.58394097     5.48034901
 C     46   6   1     1.563713528751   116.93131466   124.33925402
 H     46   6   1     1.087474137624    43.82906598    35.44301112
 H     46   6   1     1.107835727895   130.22789136   326.31096060
 H     47  46   6     1.071167587262   111.59474320    99.24945549
 H     47  46   6     1.060471593207   108.33995717   347.94540240
 H     48  47  46     1.098954048175   107.00109096   245.68015737
 H     48  47  46     1.093709284956   108.13649239   131.92599216
 H     49  48  47     1.048808848170   116.15979010   242.06602444
 H     49  48  47     1.071867529128   102.54844167   124.36300903
 H     50  46   6     1.143940557896   119.21170295   204.52561229
 H     50  46   6     1.142672306482   115.32808603   326.38410241
 C     60  50  46     4.880102457941   140.87048008   275.14841365
 C     61  60  50     1.565183695289   112.83545275   114.07770470
 C     62  61  60     1.535610627731   108.11718651     8.74489975
 C     63  62  61     1.486135929180   108.88619061     7.28910120
 C     64  63  62     1.488556347607   106.97606448   345.09374510
 H     61  60  50     1.086508168400   108.19562709   240.80480324
 H     61  60  50     1.051380045464   103.40043672   350.92093505
 H     62  61  60     1.072660244439   108.27968612   254.10898177
 H     62  61  60     1.099499886312   115.78160035   130.45747990
 H     63  62  61     1.116601988177   108.85020199   238.51427595
 H     63  62  61     1.078285676433   104.11126361   128.85095899
 H     64  63  62     1.089036271205   103.90734871   225.18779215
 H     64  63  62     1.120357085933   110.71704616   102.82625905
 H     65  64  63     1.091558518816   106.23240159   256.26867197
 H     65  64  63     1.133048983937   111.90058944   143.02826366
 C     45  35  34     3.434020966739   120.62008308   296.02431963
 C     76  45  35     1.553737429555    82.81432892    83.62275582
 C     77  76  45     1.524795068198   106.69255756   186.34717964
 C     78  77  76     1.527121475194   106.83793578    18.28204398
 C     76  45  35     1.516509149329   155.29052228   326.18730863
 H     76  45  35     1.096266390984    48.89305222   324.69201849
 H     76  45  35     1.100954131651    80.86083191   192.74789170
 H     77  76  45     1.080786750474   108.85163844    63.30884086
 H     77  76  45     1.075034883155   107.91497818   304.19272171
 H     78  77  76     1.120089282156   114.73035895   257.81521512
 H     78  77  76     1.130928821810   110.53867822   142.77516807
 H     79  78  77     1.080786750474   112.13164889   228.29024155
 H     79  78  77     1.059905656179   113.69247895   105.32594803
 H     80  76  45     1.095718942065   114.14875296   237.26595823
 H     80  76  45     1.120446339634   106.94752578   359.19301270

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.829103687295     0.00000000     0.00000000
 C      2   1   0     2.905818794138   107.43874599     0.00000000
 C      3   2   1     2.966689477680   106.88848628   347.95348093
 C      1   2   3     2.853048412606   108.41998491    17.43478910
 H      1   2   3     2.043177628786   111.36906974   259.44192286
 H      1   2   3     1.991129380259   105.83761844   135.69495257
 H      2   1   3     2.042390967566   105.44109804   249.07584169
 H      2   1   3     2.077753669407   108.29084008   129.59063535
 H      3   2   1     2.054246174758   111.70532166   234.82464956
 H      3   2   1     2.021300400170   113.96252922   110.64835820
 H      4   3   2     2.114045333909   105.61040054   243.36841495
 H      4   3   2     2.089066386428   116.41592860   127.36062346
 H      5   1   2     2.014575691003   108.22219681   106.12655986
 H      5   1   2     2.030642409499   102.62515432   231.20370124
 C      9   2   1    10.373374449199   151.30486909    10.46576043
 C     16   9   2     2.949668189456    20.50197467   323.14086511
 C     17  16   9     2.933704726457   108.32313702   345.05887632
 C     18  17  16     2.866783680647   109.75166932    12.28634884
 C     19  18  17     2.977563220313   106.19797086   349.34417191
 H     16   9   2     2.136727971707   115.04961279    35.66838781
 H     16   9   2     2.116324537718   118.55649513   265.40779682
 H     17  16   9     2.045884924389   110.02258789   217.51895230
 H     17  16   9     2.041778910410   110.70972274   102.96889738
 H     18  17  16     2.046582999961   111.19256828   247.55374878
 H     18  17  16     1.955204575982   114.77872852   126.20590151
 H     19  18  17     2.022889820153   111.34933480   224.48763809
 H     19  18  17     2.049460048348   109.00195740   103.64058625
 H     20  19  18     2.114974194918   106.68127828   247.62888087
 H     20  19  18     2.161073489151   107.31191051   126.56747358
 C     11   3   2     6.074404068309   138.80286680   278.04818396
 C     31  11   3     2.980440209482    64.22650723    47.89036395
 C     32  31  11     3.005139918132   110.73772462   158.20322667
 C     33  32  31     2.885593862088   101.67763553    15.08268614
 C     34  33  32     2.863730164279   112.68123149   345.02835389
 H     31  11   3     2.098021579476    84.72817337   287.08338664
 H     31  11   3     2.163963343618    67.79495603   183.26493745
 H     32  31  11     2.043090236942   114.93549976    38.11930966
 H     32  31  11     1.981330765406   113.85997408   278.26769280
 H     33  32  31     2.156772841129   120.05874147   243.26176831
 H     33  32  31     2.020947025971   106.36587881   126.62945934
 H     34  33  32     2.126340805421   108.94404394   216.87646865
 H     34  33  32     2.053898468904   113.24487000   104.51265293
 H     35  34  33     2.097766247342   114.47308496   252.38729882
 H     35  34  33     2.164045854184   105.69309528   129.20463499
 C      6   1   2     6.845531289931   117.86655854   209.36340403
 C     46   6   1     2.865039212648    67.92891937   219.50973283
 C     47  46   6     2.934069880039   111.08366144   232.42060163
 C     48  47  46     2.921262346806   107.58394097     5.48034901
 C     46   6   1     2.954990321248   116.93131466   124.33925402
 H     46   6   1     2.055028297831    43.82906598    35.44301112
 H     46   6   1     2.093506127094   130.22789136   326.31096060
 H     47  46   6     2.024213383458   111.59474320    99.24945549
 H     47  46   6     2.004000883965   108.33995717   347.94540240
 H     48  47  46     2.076722184815   107.00109096   245.68015737
 H     48  47  46     2.066811018695   108.13649239   131.92599216
 H     49  48  47     1.981961489875   116.15979010   242.06602444
 H     49  48  47     2.025536081896   102.54844167   124.36300903
 H     50  46   6     2.161734367909   119.21170295   204.52561229
 H     50  46   6     2.159337720066   115.32808603   326.38410241
 C     60  50  46     9.222057150984   140.87048008   275.14841365
 C     61  60  50     2.957768533376   112.83545275   114.07770470
 C     62  61  60     2.901883534750   108.11718651     8.74489975
 C     63  62  61     2.808389903931   108.88619061     7.28910120
 C     64  63  62     2.812963831887   106.97606448   345.09374510
 H     61  60  50     2.053202880544   108.19562709   240.80480324
 H     61  60  50     1.986820348597   103.40043672   350.92093505
 H     62  61  60     2.027034096735   108.27968612   254.10898177
 H     62  61  60     2.077753669407   115.78160035   130.45747990
 H     63  62  61     2.110071958246   108.85020199   238.51427595
 H     63  62  61     2.037664622588   104.11126361   128.85095899
 H     64  63  62     2.057980302484   103.90734871   225.18779215
 H     64  63  62     2.117168064611   110.71704616   102.82625905
 H     65  64  63     2.062746659711   106.23240159   256.26867197
 H     65  64  63     2.141152275958   111.90058944   143.02826366
 C     45  35  34     6.489359165279   120.62008308   296.02431963
 C     76  45  35     2.936138225882    82.81432892    83.62275582
 C     77  76  45     2.881445089247   106.69255756   186.34717964
 C     78  77  76     2.885841361347   106.83793578    18.28204398
 C     76  45  35     2.865786971819   155.29052228   326.18730863
 H     76  45  35     2.071643248781    48.89305222   324.69201849
 H     76  45  35     2.080501794830    80.86083191   192.74789170
 H     77  76  45     2.042390967566   108.85163844    63.30884086
 H     77  76  45     2.031521513575   107.91497818   304.19272171
 H     78  77  76     2.116661988815   114.73035895   257.81521512
 H     78  77  76     2.137145750179   110.53867822   142.77516807
 H     79  78  77     2.042390967566   112.13164889   228.29024155
 H     79  78  77     2.002931417972   113.69247895   105.32594803
 H     80  76  45     2.070608720253   114.14875296   237.26595823
 H     80  76  45     2.117336729663   106.94752578   359.19301270

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.8 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     91537
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    165787
          la=0 lb=0:  31967 shell pairs
          la=1 lb=0:  28766 shell pairs
          la=1 lb=1:   6547 shell pairs
          la=2 lb=0:  10694 shell pairs
          la=2 lb=1:   4776 shell pairs
          la=2 lb=2:    907 shell pairs
          la=3 lb=0:   4823 shell pairs
          la=3 lb=1:   2131 shell pairs
          la=3 lb=2:    768 shell pairs
          la=3 lb=3:    158 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3098.618962373736 Eh

SHARK setup successfully completed in   3.1 seconds

Maximum memory used throughout the entire GTOINT-calculation: 127.5 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            ....   3098.6189623737 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.609e-05
Time for diagonalization                   ...    0.262 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.297 sec
Total time needed                          ...    0.570 sec

Time for model grid setup =    0.888 sec

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

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

Total number of grid points                  ...    46580
Total number of batches                      ...      783
Average number of points per batch           ...       59
Average number of grid points per atom       ...      518
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                  ...    94677
Total number of batches                      ...     1525
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1052
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                  ...   203778
Total number of batches                      ...     3229
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2264
UseSFitting                                  ... on

Time for X-Grid setup             =    4.394 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4335697464   0.000000000000 0.03629943  0.00043007  0.2198705 0.7000
  1  -1170.0712421461  -0.637672399672 0.02907693  0.00034434  0.1635535 0.7000
                               ***Turning on DIIS***
  2  -1170.4476382393  -0.376396093227 0.02146510  0.00022957  0.1211489 0.7000
  3  -1174.8316392063  -4.384000966980 0.05442424  0.00050157  0.0891478 0.0000
  4  -1170.9957571660   3.835882040349 0.00570942  0.00009276  0.0085383 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  -1171.24467710  -0.2489199368  0.001117  0.001117  0.002526  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.21785118   0.0268259212  0.000372  0.000485  0.004076  0.000039
  7  -1171.21798182  -0.0001306410  0.000160  0.000350  0.000889  0.000015
  8  -1171.21800197  -0.0000201444  0.000044  0.000044  0.000463  0.000004
  9  -1171.21800317  -0.0000011997  0.000009  0.000010  0.000041  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.530143982 Eh
New exchange energy                            =   -177.530119991 Eh
Exchange energy change after final integration =      0.000023992 Eh
Total energy after final integration           =  -1171.217979153 Eh
Final COS-X integration done in                =    47.926 sec

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

Total Energy       :        -1171.21797915 Eh          -31870.46148 eV

Components:
Nuclear Repulsion  :         3098.61896237 Eh           84317.70860 eV
Electronic Energy  :        -4269.83694153 Eh         -116188.17007 eV
One Electron Energy:        -7749.98191737 Eh         -210887.72930 eV
Two Electron Energy:         3480.14497584 Eh           94699.55923 eV
Max COSX asymmetry :            0.00000546 Eh               0.00015 eV

Virial components:
Potential Energy   :        -2341.76993934 Eh          -63722.79965 eV
Kinetic Energy     :         1170.55196019 Eh           31852.33818 eV
Virial Ratio       :            2.00056898


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

  Last Energy change         ...    2.1842e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.7756e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0474e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.3881e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    1.9717e-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     -11.226150      -305.4791 
   1   2.0000     -11.225835      -305.4705 
   2   2.0000     -11.223959      -305.4195 
   3   2.0000     -11.223953      -305.4193 
   4   2.0000     -11.217949      -305.2559 
   5   2.0000     -11.217067      -305.2319 
   6   2.0000     -11.215713      -305.1951 
   7   2.0000     -11.215655      -305.1935 
   8   2.0000     -11.213349      -305.1307 
   9   2.0000     -11.211469      -305.0796 
  10   2.0000     -11.211383      -305.0772 
  11   2.0000     -11.211177      -305.0716 
  12   2.0000     -11.210161      -305.0440 
  13   2.0000     -11.209905      -305.0370 
  14   2.0000     -11.208713      -305.0046 
  15   2.0000     -11.208391      -304.9958 
  16   2.0000     -11.207466      -304.9706 
  17   2.0000     -11.207443      -304.9700 
  18   2.0000     -11.207163      -304.9624 
  19   2.0000     -11.206557      -304.9459 
  20   2.0000     -11.206018      -304.9312 
  21   2.0000     -11.205181      -304.9085 
  22   2.0000     -11.204494      -304.8898 
  23   2.0000     -11.203720      -304.8687 
  24   2.0000     -11.202537      -304.8365 
  25   2.0000     -11.202191      -304.8271 
  26   2.0000     -11.202018      -304.8224 
  27   2.0000     -11.198883      -304.7371 
  28   2.0000     -11.198006      -304.7132 
  29   2.0000     -11.192670      -304.5680 
  30   2.0000      -1.116254       -30.3748 
  31   2.0000      -1.115801       -30.3625 
  32   2.0000      -1.111689       -30.2506 
  33   2.0000      -1.101181       -29.9647 
  34   2.0000      -1.100421       -29.9440 
  35   2.0000      -1.098684       -29.8967 
  36   2.0000      -0.966591       -26.3023 
  37   2.0000      -0.966229       -26.2924 
  38   2.0000      -0.964360       -26.2416 
  39   2.0000      -0.964223       -26.2378 
  40   2.0000      -0.963797       -26.2262 
  41   2.0000      -0.963091       -26.2070 
  42   2.0000      -0.961443       -26.1622 
  43   2.0000      -0.959874       -26.1195 
  44   2.0000      -0.959015       -26.0961 
  45   2.0000      -0.954547       -25.9746 
  46   2.0000      -0.948741       -25.8165 
  47   2.0000      -0.948326       -25.8053 
  48   2.0000      -0.782977       -21.3059 
  49   2.0000      -0.780258       -21.2319 
  50   2.0000      -0.773605       -21.0509 
  51   2.0000      -0.772297       -21.0153 
  52   2.0000      -0.770848       -20.9758 
  53   2.0000      -0.770122       -20.9561 
  54   2.0000      -0.769085       -20.9279 
  55   2.0000      -0.763435       -20.7741 
  56   2.0000      -0.761078       -20.7100 
  57   2.0000      -0.759486       -20.6667 
  58   2.0000      -0.756456       -20.5842 
  59   2.0000      -0.755058       -20.5462 
  60   2.0000      -0.673291       -18.3212 
  61   2.0000      -0.663162       -18.0456 
  62   2.0000      -0.661985       -18.0135 
  63   2.0000      -0.655953       -17.8494 
  64   2.0000      -0.649489       -17.6735 
  65   2.0000      -0.647096       -17.6084 
  66   2.0000      -0.640636       -17.4326 
  67   2.0000      -0.637463       -17.3462 
  68   2.0000      -0.635539       -17.2939 
  69   2.0000      -0.632909       -17.2223 
  70   2.0000      -0.630854       -17.1664 
  71   2.0000      -0.627276       -17.0691 
  72   2.0000      -0.589736       -16.0475 
  73   2.0000      -0.581591       -15.8259 
  74   2.0000      -0.578757       -15.7488 
  75   2.0000      -0.577732       -15.7209 
  76   2.0000      -0.576098       -15.6764 
  77   2.0000      -0.573973       -15.6186 
  78   2.0000      -0.573178       -15.5970 
  79   2.0000      -0.569069       -15.4852 
  80   2.0000      -0.566681       -15.4202 
  81   2.0000      -0.565906       -15.3991 
  82   2.0000      -0.559985       -15.2380 
  83   2.0000      -0.555308       -15.1107 
  84   2.0000      -0.492408       -13.3991 
  85   2.0000      -0.491868       -13.3844 
  86   2.0000      -0.483659       -13.1610 
  87   2.0000      -0.482204       -13.1214 
  88   2.0000      -0.481027       -13.0894 
  89   2.0000      -0.479829       -13.0568 
  90   2.0000      -0.476647       -12.9702 
  91   2.0000      -0.476449       -12.9648 
  92   2.0000      -0.475659       -12.9433 
  93   2.0000      -0.473305       -12.8793 
  94   2.0000      -0.473182       -12.8759 
  95   2.0000      -0.469466       -12.7748 
  96   2.0000      -0.468680       -12.7534 
  97   2.0000      -0.467401       -12.7186 
  98   2.0000      -0.462468       -12.5844 
  99   2.0000      -0.461034       -12.5454 
 100   2.0000      -0.460303       -12.5255 
 101   2.0000      -0.457441       -12.4476 
 102   2.0000      -0.456041       -12.4095 
 103   2.0000      -0.455041       -12.3823 
 104   2.0000      -0.453757       -12.3473 
 105   2.0000      -0.452416       -12.3109 
 106   2.0000      -0.451559       -12.2875 
 107   2.0000      -0.449793       -12.2395 
 108   2.0000      -0.448794       -12.2123 
 109   2.0000      -0.447279       -12.1711 
 110   2.0000      -0.446598       -12.1525 
 111   2.0000      -0.445055       -12.1106 
 112   2.0000      -0.443943       -12.0803 
 113   2.0000      -0.443404       -12.0656 
 114   2.0000      -0.442712       -12.0468 
 115   2.0000      -0.439581       -11.9616 
 116   2.0000      -0.438751       -11.9390 
 117   2.0000      -0.435736       -11.8570 
 118   2.0000      -0.434334       -11.8188 
 119   2.0000      -0.430253       -11.7078 
 120   0.0000       0.105110         2.8602 
 121   0.0000       0.112837         3.0704 
 122   0.0000       0.126210         3.4344 
 123   0.0000       0.131439         3.5766 
 124   0.0000       0.137626         3.7450 
 125   0.0000       0.145272         3.9531 
 126   0.0000       0.148119         4.0305 
 127   0.0000       0.150330         4.0907 
 128   0.0000       0.155434         4.2296 
 129   0.0000       0.158004         4.2995 
 130   0.0000       0.160615         4.3705 
 131   0.0000       0.165966         4.5162 
 132   0.0000       0.166638         4.5344 
 133   0.0000       0.168356         4.5812 
 134   0.0000       0.170236         4.6324 
 135   0.0000       0.174584         4.7507 
 136   0.0000       0.180419         4.9095 
 137   0.0000       0.182608         4.9690 
 138   0.0000       0.185199         5.0395 
 139   0.0000       0.190140         5.1740 
 140   0.0000       0.192023         5.2252 
 141   0.0000       0.193154         5.2560 
 142   0.0000       0.194509         5.2929 
 143   0.0000       0.199038         5.4161 
 144   0.0000       0.201176         5.4743 
 145   0.0000       0.203756         5.5445 
 146   0.0000       0.205899         5.6028 
 147   0.0000       0.207747         5.6531 
 148   0.0000       0.209693         5.7060 
 149   0.0000       0.212637         5.7861 
 150   0.0000       0.216023         5.8783 
 151   0.0000       0.221075         6.0157 
 152   0.0000       0.224105         6.0982 
 153   0.0000       0.229769         6.2523 
 154   0.0000       0.235014         6.3951 
 155   0.0000       0.237861         6.4725 
 156   0.0000       0.242539         6.5998 
 157   0.0000       0.243537         6.6270 
 158   0.0000       0.247587         6.7372 
 159   0.0000       0.253594         6.9007 
 160   0.0000       0.255205         6.9445 
 161   0.0000       0.256774         6.9872 
 162   0.0000       0.259033         7.0486 
 163   0.0000       0.262664         7.1475 
 164   0.0000       0.265231         7.2173 
 165   0.0000       0.266138         7.2420 
 166   0.0000       0.267564         7.2808 
 167   0.0000       0.273231         7.4350 
 168   0.0000       0.274731         7.4758 
 169   0.0000       0.275810         7.5052 
 170   0.0000       0.279383         7.6024 
 171   0.0000       0.279872         7.6157 
 172   0.0000       0.282350         7.6831 
 173   0.0000       0.284418         7.7394 
 174   0.0000       0.287936         7.8351 
 175   0.0000       0.289944         7.8898 
 176   0.0000       0.292086         7.9481 
 177   0.0000       0.292251         7.9525 
 178   0.0000       0.295800         8.0491 
 179   0.0000       0.298449         8.1212 
 180   0.0000       0.302614         8.2345 
 181   0.0000       0.304188         8.2774 
 182   0.0000       0.305171         8.3041 
 183   0.0000       0.309575         8.4240 
 184   0.0000       0.316342         8.6081 
 185   0.0000       0.317520         8.6401 
 186   0.0000       0.320871         8.7313 
 187   0.0000       0.324090         8.8189 
 188   0.0000       0.325666         8.8618 
 189   0.0000       0.327171         8.9028 
 190   0.0000       0.328614         8.9420 
 191   0.0000       0.331938         9.0325 
 192   0.0000       0.338507         9.2112 
 193   0.0000       0.338849         9.2206 
 194   0.0000       0.341714         9.2985 
 195   0.0000       0.344794         9.3823 
 196   0.0000       0.347304         9.4506 
 197   0.0000       0.350736         9.5440 
 198   0.0000       0.351302         9.5594 
 199   0.0000       0.354469         9.6456 
 200   0.0000       0.360388         9.8067 
 201   0.0000       0.363248         9.8845 
 202   0.0000       0.366379         9.9697 
 203   0.0000       0.367594        10.0027 
 204   0.0000       0.368459        10.0263 
 205   0.0000       0.371419        10.1068 
 206   0.0000       0.376309        10.2399 
 207   0.0000       0.377067        10.2605 
 208   0.0000       0.379284        10.3208 
 209   0.0000       0.383923        10.4471 
 210   0.0000       0.388048        10.5593 
 211   0.0000       0.392895        10.6912 
 212   0.0000       0.398552        10.8451 
 213   0.0000       0.399953        10.8833 
 214   0.0000       0.402213        10.9448 
 215   0.0000       0.404312        11.0019 
 216   0.0000       0.410678        11.1751 
 217   0.0000       0.410745        11.1769 
 218   0.0000       0.416252        11.3268 
 219   0.0000       0.417998        11.3743 
 220   0.0000       0.420996        11.4559 
 221   0.0000       0.424769        11.5586 
 222   0.0000       0.429857        11.6970 
 223   0.0000       0.432936        11.7808 
 224   0.0000       0.434739        11.8299 
 225   0.0000       0.440146        11.9770 
 226   0.0000       0.441430        12.0119 
 227   0.0000       0.446389        12.1469 
 228   0.0000       0.449070        12.2198 
 229   0.0000       0.453683        12.3454 
 230   0.0000       0.457010        12.4359 
 231   0.0000       0.459529        12.5044 
 232   0.0000       0.462148        12.5757 
 233   0.0000       0.465585        12.6692 
 234   0.0000       0.469353        12.7717 
 235   0.0000       0.474357        12.9079 
 236   0.0000       0.479569        13.0497 
 237   0.0000       0.480532        13.0759 
 238   0.0000       0.484199        13.1757 
 239   0.0000       0.487300        13.2601 
 240   0.0000       0.491894        13.3851 
 241   0.0000       0.498280        13.5589 
 242   0.0000       0.502244        13.6668 
 243   0.0000       0.506372        13.7791 
 244   0.0000       0.510646        13.8954 
 245   0.0000       0.516633        14.0583 
 246   0.0000       0.522086        14.2067 
 247   0.0000       0.522840        14.2272 
 248   0.0000       0.524378        14.2691 
 249   0.0000       0.528863        14.3911 
 250   0.0000       0.531715        14.4687 
 251   0.0000       0.532247        14.4832 
 252   0.0000       0.534099        14.5336 
 253   0.0000       0.536858        14.6087 
 254   0.0000       0.538001        14.6397 
 255   0.0000       0.541864        14.7449 
 256   0.0000       0.544897        14.8274 
 257   0.0000       0.546800        14.8792 
 258   0.0000       0.551627        15.0105 
 259   0.0000       0.555186        15.1074 
 260   0.0000       0.556466        15.1422 
 261   0.0000       0.558915        15.2088 
 262   0.0000       0.565266        15.3817 
 263   0.0000       0.567491        15.4422 
 264   0.0000       0.568447        15.4682 
 265   0.0000       0.570323        15.5193 
 266   0.0000       0.573603        15.6085 
 267   0.0000       0.574926        15.6445 
 268   0.0000       0.576344        15.6831 
 269   0.0000       0.579564        15.7708 
 270   0.0000       0.582623        15.8540 
 271   0.0000       0.583270        15.8716 
 272   0.0000       0.584598        15.9077 
 273   0.0000       0.586425        15.9574 
 274   0.0000       0.588213        16.0061 
 275   0.0000       0.589501        16.0411 
 276   0.0000       0.590705        16.0739 
 277   0.0000       0.593800        16.1581 
 278   0.0000       0.595900        16.2153 
 279   0.0000       0.597684        16.2638 
 280   0.0000       0.600335        16.3359 
 281   0.0000       0.603636        16.4258 
 282   0.0000       0.603928        16.4337 
 283   0.0000       0.608126        16.5480 
 284   0.0000       0.609181        16.5767 
 285   0.0000       0.611967        16.6525 
 286   0.0000       0.614308        16.7162 
 287   0.0000       0.616325        16.7710 
 288   0.0000       0.617984        16.8162 
 289   0.0000       0.620225        16.8772 
 290   0.0000       0.621673        16.9166 
 291   0.0000       0.623843        16.9756 
 292   0.0000       0.626560        17.0496 
 293   0.0000       0.627913        17.0864 
 294   0.0000       0.630763        17.1639 
 295   0.0000       0.632576        17.2133 
 296   0.0000       0.635156        17.2835 
 297   0.0000       0.637962        17.3598 
 298   0.0000       0.641121        17.4458 
 299   0.0000       0.641817        17.4647 
 300   0.0000       0.644430        17.5358 
 301   0.0000       0.645619        17.5682 
 302   0.0000       0.650418        17.6988 
 303   0.0000       0.657234        17.8842 
 304   0.0000       0.657419        17.8893 
 305   0.0000       0.659183        17.9373 
 306   0.0000       0.662348        18.0234 
 307   0.0000       0.663898        18.0656 
 308   0.0000       0.665687        18.1143 
 309   0.0000       0.667370        18.1601 
 310   0.0000       0.671859        18.2822 
 311   0.0000       0.673462        18.3258 
 312   0.0000       0.675962        18.3939 
 313   0.0000       0.678964        18.4755 
 314   0.0000       0.682985        18.5850 
 315   0.0000       0.683408        18.5965 
 316   0.0000       0.686029        18.6678 
 317   0.0000       0.688773        18.7425 
 318   0.0000       0.691681        18.8216 
 319   0.0000       0.695042        18.9131 
 320   0.0000       0.700594        19.0641 
 321   0.0000       0.701266        19.0824 
 322   0.0000       0.704325        19.1657 
 323   0.0000       0.704640        19.1742 
 324   0.0000       0.705915        19.2089 
 325   0.0000       0.709446        19.3050 
 326   0.0000       0.709734        19.3129 
 327   0.0000       0.713443        19.4138 
 328   0.0000       0.715045        19.4574 
 329   0.0000       0.718598        19.5541 
 330   0.0000       0.722030        19.6474 
 331   0.0000       0.726299        19.7636 
 332   0.0000       0.728557        19.8251 
 333   0.0000       0.729750        19.8575 
 334   0.0000       0.731921        19.9166 
 335   0.0000       0.735018        20.0008 
 336   0.0000       0.737519        20.0689 
 337   0.0000       0.737994        20.0819 
 338   0.0000       0.741160        20.1680 
 339   0.0000       0.747739        20.3470 
 340   0.0000       0.748961        20.3803 
 341   0.0000       0.752421        20.4744 
 342   0.0000       0.758017        20.6267 
 343   0.0000       0.761267        20.7151 
 344   0.0000       0.766228        20.8501 
 345   0.0000       0.769368        20.9356 
 346   0.0000       0.769853        20.9488 
 347   0.0000       0.773085        21.0367 
 348   0.0000       0.781759        21.2727 
 349   0.0000       0.783013        21.3069 
 350   0.0000       0.788418        21.4539 
 351   0.0000       0.792846        21.5744 
 352   0.0000       0.798274        21.7221 
 353   0.0000       0.800710        21.7884 
 354   0.0000       0.802220        21.8295 
 355   0.0000       0.808341        21.9961 
 356   0.0000       0.817291        22.2396 
 357   0.0000       0.819012        22.2864 
 358   0.0000       0.828799        22.5528 
 359   0.0000       0.828839        22.5539 
 360   0.0000       0.837193        22.7812 
 361   0.0000       0.839083        22.8326 
 362   0.0000       0.842848        22.9351 
 363   0.0000       0.845594        23.0098 
 364   0.0000       0.850056        23.1312 
 365   0.0000       0.853209        23.2170 
 366   0.0000       0.858225        23.3535 
 367   0.0000       0.863489        23.4967 
 368   0.0000       0.866413        23.5763 
 369   0.0000       0.872847        23.7514 
 370   0.0000       0.877736        23.8844 
 371   0.0000       0.881163        23.9777 
 372   0.0000       0.885669        24.1003 
 373   0.0000       0.889285        24.1987 
 374   0.0000       0.891593        24.2615 
 375   0.0000       0.896032        24.3823 
 376   0.0000       0.900050        24.4916 
 377   0.0000       0.904980        24.6257 
 378   0.0000       0.908186        24.7130 
 379   0.0000       0.911428        24.8012 
 380   0.0000       0.915544        24.9132 
 381   0.0000       0.920424        25.0460 
 382   0.0000       0.925019        25.1711 
 383   0.0000       0.934523        25.4297 
 384   0.0000       0.941993        25.6329 
 385   0.0000       0.945840        25.7376 
 386   0.0000       0.946674        25.7603 
 387   0.0000       0.954438        25.9716 
 388   0.0000       0.958958        26.0946 
 389   0.0000       0.963423        26.2161 
 390   0.0000       0.966780        26.3074 
 391   0.0000       0.976825        26.5808 
 392   0.0000       0.981537        26.7090 
 393   0.0000       1.003944        27.3187 
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 1007   0.0000       3.765095       102.4534 
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 1023   0.0000       3.836417       104.3942 
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 1052   0.0000       4.002904       108.9246 
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 1063   0.0000       4.051438       110.2452 
 1064   0.0000       4.079690       111.0140 
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 1066   0.0000       4.092150       111.3531 
 1067   0.0000       4.092530       111.3634 
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 1069   0.0000       4.106264       111.7371 
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 1077   0.0000       4.168440       113.4290 
 1078   0.0000       4.173823       113.5755 
 1079   0.0000       4.177263       113.6691 
 1080   0.0000       4.179171       113.7210 
 1081   0.0000       4.188001       113.9613 
 1082   0.0000       4.194802       114.1464 
 1083   0.0000       4.197037       114.2072 
 1084   0.0000       4.198058       114.2350 
 1085   0.0000       4.201689       114.3338 
 1086   0.0000       4.208310       114.5139 
 1087   0.0000       4.210063       114.5616 
 1088   0.0000       4.212455       114.6267 
 1089   0.0000       4.217911       114.7752 
 1090   0.0000       4.224455       114.9533 
 1091   0.0000       4.226049       114.9966 
 1092   0.0000       4.228020       115.0503 
 1093   0.0000       4.233232       115.1921 
 1094   0.0000       4.234831       115.2356 
 1095   0.0000       4.239135       115.3527 
 1096   0.0000       4.244256       115.4921 
 1097   0.0000       4.252125       115.7062 
 1098   0.0000       4.255350       115.7940 
 1099   0.0000       4.256964       115.8379 
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 1106   0.0000       4.288817       116.7046 
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 1118   0.0000       4.336125       117.9920 
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 1123   0.0000       4.354725       118.4981 
 1124   0.0000       4.366577       118.8206 
 1125   0.0000       4.369873       118.9103 
 1126   0.0000       4.381540       119.2278 
 1127   0.0000       4.384655       119.3125 
 1128   0.0000       4.388560       119.4188 
 1129   0.0000       4.392311       119.5208 
 1130   0.0000       4.397969       119.6748 
 1131   0.0000       4.407182       119.9255 
 1132   0.0000       4.410004       120.0023 
 1133   0.0000       4.423869       120.3796 
 1134   0.0000       4.429607       120.5357 
 1135   0.0000       4.434870       120.6789 
 1136   0.0000       4.443017       120.9006 
 1137   0.0000       4.444480       120.9404 
 1138   0.0000       4.450682       121.1092 
 1139   0.0000       4.457627       121.2982 
 1140   0.0000       4.460752       121.3832 
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 1147   0.0000       4.521687       123.0414 
 1148   0.0000       4.525228       123.1377 
 1149   0.0000       4.539484       123.5256 
 1150   0.0000       4.542296       123.6022 
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 1154   0.0000       4.561739       124.1312 
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 1157   0.0000       4.582634       124.6998 
 1158   0.0000       4.588268       124.8531 
 1159   0.0000       4.594047       125.0104 
 1160   0.0000       4.599347       125.1546 
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 1167   0.0000       4.633013       126.0707 
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 1179   0.0000       4.718725       128.4030 
 1180   0.0000       4.726302       128.6092 
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 1184   0.0000       4.762067       129.5824 
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 1186   0.0000       4.773352       129.8895 
 1187   0.0000       4.790298       130.3506 
 1188   0.0000       4.794473       130.4643 
 1189   0.0000       4.804852       130.7467 
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 1197   0.0000       4.858125       132.1963 
 1198   0.0000       4.866297       132.4187 
 1199   0.0000       4.872953       132.5998 
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 1201   0.0000       4.886462       132.9674 
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 1204   0.0000       4.900817       133.3580 
 1205   0.0000       4.907836       133.5490 
 1206   0.0000       4.993674       135.8848 
 1207   0.0000       5.002767       136.1322 
 1208   0.0000       5.014611       136.4545 
 1209   0.0000       5.020754       136.6217 
 1210   0.0000       5.026851       136.7876 
 1211   0.0000       5.044165       137.2587 
 1212   0.0000       5.076626       138.1420 
 1213   0.0000       5.097551       138.7114 
 1214   0.0000       5.108726       139.0155 
 1215   0.0000       5.110073       139.0521 
 1216   0.0000       5.121735       139.3695 
 1217   0.0000       5.127152       139.5169 
 1218   0.0000       5.129804       139.5891 
 1219   0.0000       5.170957       140.7089 
 1220   0.0000       5.182933       141.0348 
 1221   0.0000       5.191912       141.2791 
 1222   0.0000       5.197232       141.4239 
 1223   0.0000       5.204866       141.6316 
 1224   0.0000       5.207753       141.7102 
 1225   0.0000       5.214305       141.8884 
 1226   0.0000       5.219024       142.0169 
 1227   0.0000       5.220807       142.0654 
 1228   0.0000       5.222579       142.1136 
 1229   0.0000       5.237148       142.5100 
 1230   0.0000       5.248983       142.8321 
 1231   0.0000       5.256825       143.0455 
 1232   0.0000       5.260385       143.1423 
 1233   0.0000       5.264336       143.2499 
 1234   0.0000       5.270158       143.4083 
 1235   0.0000       5.275854       143.5633 
 1236   0.0000       5.280050       143.6775 
 1237   0.0000       5.281980       143.7300 
 1238   0.0000       5.285177       143.8170 
 1239   0.0000       5.304473       144.3421 
 1240   0.0000       5.309934       144.4906 
 1241   0.0000       5.312762       144.5676 
 1242   0.0000       5.345791       145.4664 
 1243   0.0000       5.363597       145.9509 
 1244   0.0000       5.369062       146.0996 
 1245   0.0000       5.374351       146.2435 
 1246   0.0000       5.384554       146.5212 
 1247   0.0000       5.394537       146.7928 
 1248   0.0000       5.400105       146.9443 
 1249   0.0000       5.408824       147.1816 
 1250   0.0000       5.411986       147.2676 
 1251   0.0000       5.417132       147.4077 
 1252   0.0000       5.422634       147.5574 
 1253   0.0000       5.425582       147.6376 
 1254   0.0000       5.437703       147.9674 
 1255   0.0000       5.441229       148.0634 
 1256   0.0000       5.454620       148.4278 
 1257   0.0000       5.462580       148.6444 
 1258   0.0000       5.470060       148.8479 
 1259   0.0000       5.475953       149.0082 
 1260   0.0000      23.282955       633.5614 
 1261   0.0000      23.286698       633.6633 
 1262   0.0000      23.300210       634.0309 
 1263   0.0000      23.331424       634.8803 
 1264   0.0000      23.335894       635.0019 
 1265   0.0000      23.407291       636.9448 
 1266   0.0000      23.490542       639.2102 
 1267   0.0000      23.526498       640.1885 
 1268   0.0000      23.559786       641.0944 
 1269   0.0000      23.578878       641.6139 
 1270   0.0000      23.583826       641.7485 
 1271   0.0000      23.592591       641.9870 
 1272   0.0000      23.598402       642.1452 
 1273   0.0000      23.629472       642.9906 
 1274   0.0000      23.636939       643.1938 
 1275   0.0000      23.646762       643.4611 
 1276   0.0000      23.656548       643.7274 
 1277   0.0000      23.662842       643.8987 
 1278   0.0000      23.673906       644.1997 
 1279   0.0000      23.682416       644.4313 
 1280   0.0000      23.692531       644.7065 
 1281   0.0000      23.700008       644.9100 
 1282   0.0000      23.710460       645.1944 
 1283   0.0000      23.725046       645.5913 
 1284   0.0000      23.750816       646.2926 
 1285   0.0000      23.753734       646.3720 
 1286   0.0000      23.765337       646.6877 
 1287   0.0000      23.790793       647.3804 
 1288   0.0000      23.811039       647.9313 
 1289   0.0000      23.826325       648.3473 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.148005
   1 C :   -0.154559
   2 C :   -0.146621
   3 C :   -0.203591
   4 C :   -0.129446
   5 H :    0.066315
   6 H :    0.072986
   7 H :    0.073712
   8 H :    0.079618
   9 H :    0.083551
  10 H :    0.088647
  11 H :    0.081777
  12 H :    0.088968
  13 H :    0.083537
  14 H :    0.065524
  15 C :   -0.177400
  16 C :   -0.172425
  17 C :   -0.164043
  18 C :   -0.149771
  19 C :   -0.181972
  20 H :    0.089628
  21 H :    0.090252
  22 H :    0.078328
  23 H :    0.079011
  24 H :    0.082510
  25 H :    0.086620
  26 H :    0.091876
  27 H :    0.074862
  28 H :    0.088441
  29 H :    0.090230
  30 C :   -0.218612
  31 C :   -0.167782
  32 C :   -0.141740
  33 C :   -0.181214
  34 C :   -0.137862
  35 H :    0.099441
  36 H :    0.099611
  37 H :    0.078690
  38 H :    0.070607
  39 H :    0.093595
  40 H :    0.048592
  41 H :    0.086644
  42 H :    0.089715
  43 H :    0.088900
  44 H :    0.086213
  45 C :   -0.143433
  46 C :   -0.115284
  47 C :   -0.181189
  48 C :   -0.146774
  49 C :   -0.213498
  50 H :    0.082315
  51 H :    0.092708
  52 H :    0.082289
  53 H :    0.035322
  54 H :    0.078961
  55 H :    0.084341
  56 H :    0.093449
  57 H :    0.079781
  58 H :    0.085593
  59 H :    0.084808
  60 C :   -0.153201
  61 C :   -0.143743
  62 C :   -0.196125
  63 C :   -0.105235
  64 C :   -0.191755
  65 H :    0.082200
  66 H :    0.088766
  67 H :    0.076131
  68 H :    0.084380
  69 H :    0.082654
  70 H :    0.074533
  71 H :    0.077485
  72 H :    0.053610
  73 H :    0.085601
  74 H :    0.083527
  75 C :   -0.126866
  76 C :   -0.135742
  77 C :   -0.183666
  78 C :   -0.149381
  79 C :   -0.184194
  80 H :    0.050639
  81 H :    0.087334
  82 H :    0.083022
  83 H :    0.057979
  84 H :    0.088636
  85 H :    0.083931
  86 H :    0.080012
  87 H :    0.081198
  88 H :    0.084084
  89 H :    0.081436
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.259538
   1 C :   -0.250241
   2 C :   -0.233042
   3 C :   -0.235771
   4 C :   -0.244501
   5 H :    0.119445
   6 H :    0.118521
   7 H :    0.127587
   8 H :    0.124396
   9 H :    0.120231
  10 H :    0.113503
  11 H :    0.122166
  12 H :    0.117466
  13 H :    0.120518
  14 H :    0.125302
  15 C :   -0.236870
  16 C :   -0.241931
  17 C :   -0.247643
  18 C :   -0.239125
  19 C :   -0.232216
  20 H :    0.123513
  21 H :    0.121985
  22 H :    0.111353
  23 H :    0.117368
  24 H :    0.117893
  25 H :    0.114008
  26 H :    0.115481
  27 H :    0.119053
  28 H :    0.123703
  29 H :    0.125147
  30 C :   -0.238350
  31 C :   -0.225109
  32 C :   -0.235148
  33 C :   -0.263636
  34 C :   -0.247679
  35 H :    0.118795
  36 H :    0.124287
  37 H :    0.121789
  38 H :    0.111165
  39 H :    0.124196
  40 H :    0.114877
  41 H :    0.125329
  42 H :    0.123266
  43 H :    0.124934
  44 H :    0.130816
  45 C :   -0.239630
  46 C :   -0.247572
  47 C :   -0.236462
  48 C :   -0.230693
  49 C :   -0.234980
  50 H :    0.122263
  51 H :    0.122985
  52 H :    0.116475
  53 H :    0.116039
  54 H :    0.119829
  55 H :    0.116811
  56 H :    0.108552
  57 H :    0.119288
  58 H :    0.124727
  59 H :    0.122687
  60 C :   -0.219383
  61 C :   -0.230365
  62 C :   -0.256208
  63 C :   -0.269058
  64 C :   -0.247661
  65 H :    0.117779
  66 H :    0.110137
  67 H :    0.119040
  68 H :    0.120138
  69 H :    0.123640
  70 H :    0.121058
  71 H :    0.132032
  72 H :    0.135342
  73 H :    0.124140
  74 H :    0.125044
  75 C :   -0.243800
  76 C :   -0.242044
  77 C :   -0.247436
  78 C :   -0.239939
  79 C :   -0.243652
  80 H :    0.126629
  81 H :    0.122378
  82 H :    0.119571
  83 H :    0.120066
  84 H :    0.124688
  85 H :    0.125891
  86 H :    0.120733
  87 H :    0.114872
  88 H :    0.122917
  89 H :    0.125844

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.750257  s :     2.750257
      pz      :     1.007155  p :     3.026927
      px      :     1.012594
      py      :     1.007179
      dz2     :     0.093866  d :     0.434880
      dxz     :     0.112806
      dyz     :     0.073875
      dx2y2   :     0.076310
      dxy     :     0.078023
      f0      :     0.007945  f :     0.047474
      f+1     :     0.009288
      f-1     :     0.007554
      f+2     :     0.004216
      f-2     :     0.006723
      f+3     :     0.004068
      f-3     :     0.007680
  1 C s       :     2.762985  s :     2.762985
      pz      :     0.997396  p :     3.028283
      px      :     1.018876
      py      :     1.012010
      dz2     :     0.107242  d :     0.414467
      dxz     :     0.075809
      dyz     :     0.056734
      dx2y2   :     0.073107
      dxy     :     0.101575
      f0      :     0.005602  f :     0.044506
      f+1     :     0.006979
      f-1     :     0.006281
      f+2     :     0.008319
      f-2     :     0.004088
      f+3     :     0.008470
      f-3     :     0.004767
  2 C s       :     2.774668  s :     2.774668
      pz      :     1.000997  p :     3.030179
      px      :     1.004255
      py      :     1.024927
      dz2     :     0.091608  d :     0.388514
      dxz     :     0.095048
      dyz     :     0.069903
      dx2y2   :     0.080356
      dxy     :     0.051600
      f0      :     0.008492  f :     0.039682
      f+1     :     0.005390
      f-1     :     0.004659
      f+2     :     0.006380
      f-2     :     0.007417
      f+3     :     0.002106
      f-3     :     0.005237
  3 C s       :     2.783327  s :     2.783327
      pz      :     0.995064  p :     3.021936
      px      :     1.007913
      py      :     1.018959
      dz2     :     0.064546  d :     0.390487
      dxz     :     0.103833
      dyz     :     0.075701
      dx2y2   :     0.075223
      dxy     :     0.071185
      f0      :     0.005627  f :     0.040022
      f+1     :     0.008062
      f-1     :     0.003945
      f+2     :     0.004138
      f-2     :     0.007614
      f+3     :     0.007381
      f-3     :     0.003254
  4 C s       :     2.757795  s :     2.757795
      pz      :     1.015347  p :     3.030862
      px      :     1.004949
      py      :     1.010566
      dz2     :     0.098858  d :     0.410739
      dxz     :     0.077394
      dyz     :     0.093697
      dx2y2   :     0.066571
      dxy     :     0.074219
      f0      :     0.007601  f :     0.045106
      f+1     :     0.011325
      f-1     :     0.006579
      f+2     :     0.006337
      f-2     :     0.003221
      f+3     :     0.003880
      f-3     :     0.006162
  5 H s       :     0.821533  s :     0.821533
      pz      :     0.017464  p :     0.059022
      px      :     0.021095
      py      :     0.020463
  6 H s       :     0.817775  s :     0.817775
      pz      :     0.015313  p :     0.063704
      px      :     0.015055
      py      :     0.033336
  7 H s       :     0.812863  s :     0.812863
      pz      :     0.012941  p :     0.059549
      px      :     0.018198
      py      :     0.028410
  8 H s       :     0.818101  s :     0.818101
      pz      :     0.030881  p :     0.057503
      px      :     0.012120
      py      :     0.014502
  9 H s       :     0.820673  s :     0.820673
      pz      :     0.015791  p :     0.059096
      px      :     0.027148
      py      :     0.016157
 10 H s       :     0.823441  s :     0.823441
      pz      :     0.014566  p :     0.063056
      px      :     0.014264
      py      :     0.034227
 11 H s       :     0.823517  s :     0.823517
      pz      :     0.022095  p :     0.054317
      px      :     0.016362
      py      :     0.015860
 12 H s       :     0.825547  s :     0.825547
      pz      :     0.014933  p :     0.056987
      px      :     0.013635
      py      :     0.028419
 13 H s       :     0.817384  s :     0.817384
      pz      :     0.018235  p :     0.062098
      px      :     0.013254
      py      :     0.030609
 14 H s       :     0.813745  s :     0.813745
      pz      :     0.014318  p :     0.060952
      px      :     0.026407
      py      :     0.020227
 15 C s       :     2.802066  s :     2.802066
      pz      :     1.008458  p :     3.028202
      px      :     0.997469
      py      :     1.022275
      dz2     :     0.094952  d :     0.370041
      dxz     :     0.086693
      dyz     :     0.056233
      dx2y2   :     0.047068
      dxy     :     0.085094
      f0      :     0.005797  f :     0.036560
      f+1     :     0.008904
      f-1     :     0.006873
      f+2     :     0.003750
      f-2     :     0.003909
      f+3     :     0.004377
      f-3     :     0.002950
 16 C s       :     2.776246  s :     2.776246
      pz      :     1.002979  p :     3.039409
      px      :     1.001383
      py      :     1.035047
      dz2     :     0.084329  d :     0.387526
      dxz     :     0.096853
      dyz     :     0.073237
      dx2y2   :     0.052735
      dxy     :     0.080372
      f0      :     0.007412  f :     0.038750
      f+1     :     0.008052
      f-1     :     0.004586
      f+2     :     0.004243
      f-2     :     0.005577
      f+3     :     0.004974
      f-3     :     0.003905
 17 C s       :     2.758710  s :     2.758710
      pz      :     1.016156  p :     3.041950
      px      :     0.999329
      py      :     1.026465
      dz2     :     0.065258  d :     0.404882
      dxz     :     0.098201
      dyz     :     0.095363
      dx2y2   :     0.077863
      dxy     :     0.068197
      f0      :     0.009605  f :     0.042102
      f+1     :     0.007205
      f-1     :     0.002255
      f+2     :     0.006387
      f-2     :     0.006430
      f+3     :     0.004043
      f-3     :     0.006176
 18 C s       :     2.773468  s :     2.773468
      pz      :     1.004361  p :     3.029329
      px      :     1.004167
      py      :     1.020801
      dz2     :     0.109540  d :     0.395192
      dxz     :     0.093661
      dyz     :     0.060578
      dx2y2   :     0.052332
      dxy     :     0.079081
      f0      :     0.006240  f :     0.041136
      f+1     :     0.007465
      f-1     :     0.008513
      f+2     :     0.007580
      f-2     :     0.005341
      f+3     :     0.002642
      f-3     :     0.003355
 19 C s       :     2.807344  s :     2.807344
      pz      :     1.003814  p :     3.022245
      px      :     0.998350
      py      :     1.020081
      dz2     :     0.053019  d :     0.367017
      dxz     :     0.089460
      dyz     :     0.087389
      dx2y2   :     0.083759
      dxy     :     0.053390
      f0      :     0.006812  f :     0.035609
      f+1     :     0.008220
      f-1     :     0.001165
      f+2     :     0.005397
      f-2     :     0.004290
      f+3     :     0.003830
      f-3     :     0.005894
 20 H s       :     0.822986  s :     0.822986
      pz      :     0.012647  p :     0.053500
      px      :     0.019421
      py      :     0.021432
 21 H s       :     0.822820  s :     0.822820
      pz      :     0.011617  p :     0.055195
      px      :     0.014118
      py      :     0.029461
 22 H s       :     0.827674  s :     0.827674
      pz      :     0.018094  p :     0.060973
      px      :     0.018280
      py      :     0.024598
 23 H s       :     0.821135  s :     0.821135
      pz      :     0.015081  p :     0.061497
      px      :     0.016384
      py      :     0.030032
 24 H s       :     0.822516  s :     0.822516
      pz      :     0.018480  p :     0.059592
      px      :     0.014282
      py      :     0.026830
 25 H s       :     0.816855  s :     0.816855
      pz      :     0.021962  p :     0.069138
      px      :     0.017415
      py      :     0.029761
 26 H s       :     0.822391  s :     0.822391
      pz      :     0.013429  p :     0.062128
      px      :     0.026778
      py      :     0.021921
 27 H s       :     0.821637  s :     0.821637
      pz      :     0.012997  p :     0.059310
      px      :     0.014226
      py      :     0.032088
 28 H s       :     0.820835  s :     0.820835
      pz      :     0.015575  p :     0.055463
      px      :     0.012680
      py      :     0.027208
 29 H s       :     0.823298  s :     0.823298
      pz      :     0.017969  p :     0.051555
      px      :     0.009589
      py      :     0.023998
 30 C s       :     2.795662  s :     2.795662
      pz      :     1.017154  p :     3.030606
      px      :     1.007666
      py      :     1.005786
      dz2     :     0.103045  d :     0.375261
      dxz     :     0.026970
      dyz     :     0.065539
      dx2y2   :     0.103437
      dxy     :     0.076270
      f0      :     0.004893  f :     0.036821
      f+1     :     0.002469
      f-1     :     0.004068
      f+2     :     0.005335
      f-2     :     0.007699
      f+3     :     0.006163
      f-3     :     0.006194
 31 C s       :     2.778218  s :     2.778218
      pz      :     1.017152  p :     3.038148
      px      :     1.022110
      py      :     0.998886
      dz2     :     0.055068  d :     0.372698
      dxz     :     0.080870
      dyz     :     0.090550
      dx2y2   :     0.051060
      dxy     :     0.095150
      f0      :     0.005787  f :     0.036045
      f+1     :     0.004151
      f-1     :     0.004863
      f+2     :     0.004373
      f-2     :     0.006251
      f+3     :     0.005256
      f-3     :     0.005365
 32 C s       :     2.783570  s :     2.783570
      pz      :     1.003208  p :     3.034000
      px      :     1.013263
      py      :     1.017529
      dz2     :     0.102577  d :     0.378761
      dxz     :     0.043754
      dyz     :     0.073073
      dx2y2   :     0.073007
      dxy     :     0.086350
      f0      :     0.004946  f :     0.038817
      f+1     :     0.004127
      f-1     :     0.004833
      f+2     :     0.007998
      f-2     :     0.004797
      f+3     :     0.004997
      f-3     :     0.007120
 33 C s       :     2.768711  s :     2.768711
      pz      :     1.009830  p :     3.026786
      px      :     1.012548
      py      :     1.004409
      dz2     :     0.068610  d :     0.425433
      dxz     :     0.067546
      dyz     :     0.105865
      dx2y2   :     0.099805
      dxy     :     0.083607
      f0      :     0.004384  f :     0.042706
      f+1     :     0.004326
      f-1     :     0.008208
      f+2     :     0.007268
      f-2     :     0.004383
      f+3     :     0.008859
      f-3     :     0.005277
 34 C s       :     2.784270  s :     2.784270
      pz      :     1.010579  p :     3.019313
      px      :     1.007797
      py      :     1.000937
      dz2     :     0.060513  d :     0.402959
      dxz     :     0.087456
      dyz     :     0.085200
      dx2y2   :     0.062569
      dxy     :     0.107221
      f0      :     0.004658  f :     0.041137
      f+1     :     0.006614
      f-1     :     0.005236
      f+2     :     0.004577
      f-2     :     0.006239
      f+3     :     0.006450
      f-3     :     0.007364
 35 H s       :     0.824000  s :     0.824000
      pz      :     0.034109  p :     0.057205
      px      :     0.011873
      py      :     0.011223
 36 H s       :     0.824182  s :     0.824182
      pz      :     0.011194  p :     0.051531
      px      :     0.030631
      py      :     0.009706
 37 H s       :     0.816138  s :     0.816138
      pz      :     0.018315  p :     0.062074
      px      :     0.022007
      py      :     0.021752
 38 H s       :     0.821288  s :     0.821288
      pz      :     0.023070  p :     0.067547
      px      :     0.021720
      py      :     0.022758
 39 H s       :     0.822424  s :     0.822424
      pz      :     0.031344  p :     0.053380
      px      :     0.010991
      py      :     0.011045
 40 H s       :     0.821693  s :     0.821693
      pz      :     0.015110  p :     0.063430
      px      :     0.030137
      py      :     0.018183
 41 H s       :     0.821487  s :     0.821487
      pz      :     0.025954  p :     0.053183
      px      :     0.011234
      py      :     0.015995
 42 H s       :     0.816248  s :     0.816248
      pz      :     0.017879  p :     0.060486
      px      :     0.029082
      py      :     0.013525
 43 H s       :     0.819269  s :     0.819269
      pz      :     0.015182  p :     0.055797
      px      :     0.021680
      py      :     0.018935
 44 H s       :     0.818921  s :     0.818921
      pz      :     0.021259  p :     0.050263
      px      :     0.015164
      py      :     0.013840
 45 C s       :     2.776477  s :     2.776477
      pz      :     0.998670  p :     3.028920
      px      :     1.018349
      py      :     1.011902
      dz2     :     0.093341  d :     0.394076
      dxz     :     0.056019
      dyz     :     0.093591
      dx2y2   :     0.059204
      dxy     :     0.091921
      f0      :     0.006642  f :     0.040157
      f+1     :     0.005745
      f-1     :     0.008444
      f+2     :     0.003703
      f-2     :     0.005397
      f+3     :     0.005566
      f-3     :     0.004659
 46 C s       :     2.761078  s :     2.761078
      pz      :     1.003374  p :     3.035863
      px      :     1.023273
      py      :     1.009216
      dz2     :     0.112811  d :     0.409061
      dxz     :     0.036901
      dyz     :     0.083512
      dx2y2   :     0.089721
      dxy     :     0.086115
      f0      :     0.004928  f :     0.041570
      f+1     :     0.004981
      f-1     :     0.007202
      f+2     :     0.007080
      f-2     :     0.004458
      f+3     :     0.006045
      f-3     :     0.006875
 47 C s       :     2.778763  s :     2.778763
      pz      :     1.006545  p :     3.025085
      px      :     1.017847
      py      :     1.000693
      dz2     :     0.087430  d :     0.392895
      dxz     :     0.078063
      dyz     :     0.088082
      dx2y2   :     0.055689
      dxy     :     0.083631
      f0      :     0.008826  f :     0.039719
      f+1     :     0.003288
      f-1     :     0.005986
      f+2     :     0.008368
      f-2     :     0.005201
      f+3     :     0.004589
      f-3     :     0.003462
 48 C s       :     2.775145  s :     2.775145
      pz      :     1.013519  p :     3.038722
      px      :     1.028632
      py      :     0.996571
      dz2     :     0.073047  d :     0.378282
      dxz     :     0.049928
      dyz     :     0.098433
      dx2y2   :     0.092941
      dxy     :     0.063932
      f0      :     0.004886  f :     0.038544
      f+1     :     0.005059
      f-1     :     0.006584
      f+2     :     0.003731
      f-2     :     0.008269
      f+3     :     0.005021
      f-3     :     0.004995
 49 C s       :     2.805971  s :     2.805971
      pz      :     1.000411  p :     3.016688
      px      :     1.015682
      py      :     1.000595
      dz2     :     0.077353  d :     0.376671
      dxz     :     0.096257
      dyz     :     0.080356
      dx2y2   :     0.045737
      dxy     :     0.076968
      f0      :     0.006013  f :     0.035650
      f+1     :     0.004077
      f-1     :     0.007395
      f+2     :     0.005645
      f-2     :     0.004125
      f+3     :     0.003324
      f-3     :     0.005071
 50 H s       :     0.818330  s :     0.818330
      pz      :     0.012548  p :     0.059408
      px      :     0.032036
      py      :     0.014824
 51 H s       :     0.820892  s :     0.820892
      pz      :     0.016524  p :     0.056123
      px      :     0.019596
      py      :     0.020003
 52 H s       :     0.821264  s :     0.821264
      pz      :     0.033117  p :     0.062261
      px      :     0.016033
      py      :     0.013111
 53 H s       :     0.819996  s :     0.819996
      pz      :     0.015180  p :     0.063965
      px      :     0.032223
      py      :     0.016561
 54 H s       :     0.822436  s :     0.822436
      pz      :     0.017101  p :     0.057735
      px      :     0.026679
      py      :     0.013954
 55 H s       :     0.824555  s :     0.824555
      pz      :     0.012521  p :     0.058635
      px      :     0.019550
      py      :     0.026564
 56 H s       :     0.825237  s :     0.825237
      pz      :     0.015664  p :     0.066211
      px      :     0.035979
      py      :     0.014568
 57 H s       :     0.818098  s :     0.818098
      pz      :     0.025639  p :     0.062615
      px      :     0.017199
      py      :     0.019777
 58 H s       :     0.822906  s :     0.822906
      pz      :     0.011943  p :     0.052367
      px      :     0.021319
      py      :     0.019105
 59 H s       :     0.824648  s :     0.824648
      pz      :     0.019773  p :     0.052665
      px      :     0.021823
      py      :     0.011069
 60 C s       :     2.776992  s :     2.776992
      pz      :     1.022583  p :     3.033834
      px      :     1.002394
      py      :     1.008857
      dz2     :     0.097335  d :     0.370964
      dxz     :     0.056790
      dyz     :     0.038966
      dx2y2   :     0.082094
      dxy     :     0.095779
      f0      :     0.004791  f :     0.037593
      f+1     :     0.003455
      f-1     :     0.003284
      f+2     :     0.007345
      f-2     :     0.005491
      f+3     :     0.006816
      f-3     :     0.006410
 61 C s       :     2.776863  s :     2.776863
      pz      :     1.018051  p :     3.022887
      px      :     0.992426
      py      :     1.012409
      dz2     :     0.050642  d :     0.390338
      dxz     :     0.093464
      dyz     :     0.077646
      dx2y2   :     0.097878
      dxy     :     0.070707
      f0      :     0.003453  f :     0.040277
      f+1     :     0.006329
      f-1     :     0.006002
      f+2     :     0.006393
      f-2     :     0.003392
      f+3     :     0.006788
      f-3     :     0.007920
 62 C s       :     2.763016  s :     2.763016
      pz      :     1.003059  p :     3.018497
      px      :     1.002626
      py      :     1.012812
      dz2     :     0.076183  d :     0.429473
      dxz     :     0.076733
      dyz     :     0.080196
      dx2y2   :     0.098370
      dxy     :     0.097992
      f0      :     0.004279  f :     0.045221
      f+1     :     0.003356
      f-1     :     0.006787
      f+2     :     0.005133
      f-2     :     0.009161
      f+3     :     0.008410
      f-3     :     0.008095
 63 C s       :     2.756514  s :     2.756514
      pz      :     0.995354  p :     3.027930
      px      :     1.027488
      py      :     1.005088
      dz2     :     0.069017  d :     0.436668
      dxz     :     0.070137
      dyz     :     0.091463
      dx2y2   :     0.105552
      dxy     :     0.100499
      f0      :     0.006431  f :     0.047945
      f+1     :     0.004992
      f-1     :     0.003535
      f+2     :     0.005815
      f-2     :     0.007466
      f+3     :     0.012049
      f-3     :     0.007656
 64 C s       :     2.774561  s :     2.774561
      pz      :     1.010606  p :     3.016391
      px      :     1.002229
      py      :     1.003555
      dz2     :     0.048636  d :     0.414596
      dxz     :     0.103956
      dyz     :     0.078628
      dx2y2   :     0.081751
      dxy     :     0.101625
      f0      :     0.003266  f :     0.042114
      f+1     :     0.006009
      f-1     :     0.006988
      f+2     :     0.003832
      f-2     :     0.006042
      f+3     :     0.008939
      f-3     :     0.007037
 65 H s       :     0.822486  s :     0.822486
      pz      :     0.033586  p :     0.059735
      px      :     0.012909
      py      :     0.013241
 66 H s       :     0.823795  s :     0.823795
      pz      :     0.016742  p :     0.066068
      px      :     0.019848
      py      :     0.029478
 67 H s       :     0.819102  s :     0.819102
      pz      :     0.021853  p :     0.061858
      px      :     0.013674
      py      :     0.026331
 68 H s       :     0.822425  s :     0.822425
      pz      :     0.024161  p :     0.057438
      px      :     0.021040
      py      :     0.012237
 69 H s       :     0.822227  s :     0.822227
      pz      :     0.027664  p :     0.054133
      px      :     0.013463
      py      :     0.013005
 70 H s       :     0.818559  s :     0.818559
      pz      :     0.018107  p :     0.060384
      px      :     0.025722
      py      :     0.016555
 71 H s       :     0.809857  s :     0.809857
      pz      :     0.031867  p :     0.058111
      px      :     0.013022
      py      :     0.013222
 72 H s       :     0.811948  s :     0.811948
      pz      :     0.019021  p :     0.052710
      px      :     0.011240
      py      :     0.022449
 73 H s       :     0.817163  s :     0.817163
      pz      :     0.026326  p :     0.058697
      px      :     0.018910
      py      :     0.013462
 74 H s       :     0.823196  s :     0.823196
      pz      :     0.017584  p :     0.051760
      px      :     0.017871
      py      :     0.016305
 75 C s       :     2.775186  s :     2.775186
      pz      :     1.009467  p :     3.024269
      px      :     1.000773
      py      :     1.014029
      dz2     :     0.070033  d :     0.402242
      dxz     :     0.080464
      dyz     :     0.100244
      dx2y2   :     0.098634
      dxy     :     0.052867
      f0      :     0.008194  f :     0.042102
      f+1     :     0.004869
      f-1     :     0.004921
      f+2     :     0.006399
      f-2     :     0.006428
      f+3     :     0.005157
      f-3     :     0.006135
 76 C s       :     2.770115  s :     2.770115
      pz      :     1.009248  p :     3.030549
      px      :     1.009346
      py      :     1.011955
      dz2     :     0.084450  d :     0.400128
      dxz     :     0.100535
      dyz     :     0.050083
      dx2y2   :     0.096955
      dxy     :     0.068105
      f0      :     0.004359  f :     0.041252
      f+1     :     0.006936
      f-1     :     0.005510
      f+2     :     0.003868
      f-2     :     0.008857
      f+3     :     0.006290
      f-3     :     0.005432
 77 C s       :     2.777837  s :     2.777837
      pz      :     1.005535  p :     3.019743
      px      :     0.998249
      py      :     1.015959
      dz2     :     0.071086  d :     0.408443
      dxz     :     0.090997
      dyz     :     0.078251
      dx2y2   :     0.066223
      dxy     :     0.101886
      f0      :     0.004706  f :     0.041412
      f+1     :     0.006170
      f-1     :     0.006122
      f+2     :     0.004790
      f-2     :     0.006743
      f+3     :     0.006112
      f-3     :     0.006769
 78 C s       :     2.765342  s :     2.765342
      pz      :     1.010905  p :     3.029215
      px      :     1.003751
      py      :     1.014559
      dz2     :     0.068034  d :     0.403418
      dxz     :     0.108555
      dyz     :     0.065555
      dx2y2   :     0.101722
      dxy     :     0.059552
      f0      :     0.004910  f :     0.041964
      f+1     :     0.008273
      f-1     :     0.004593
      f+2     :     0.006271
      f-2     :     0.005021
      f+3     :     0.005368
      f-3     :     0.007526
 79 C s       :     2.775508  s :     2.775508
      pz      :     1.007638  p :     3.020234
      px      :     0.999632
      py      :     1.012964
      dz2     :     0.109325  d :     0.405228
      dxz     :     0.055366
      dyz     :     0.051356
      dx2y2   :     0.075813
      dxy     :     0.113368
      f0      :     0.004245  f :     0.042682
      f+1     :     0.004766
      f-1     :     0.005519
      f+2     :     0.008520
      f-2     :     0.006595
      f+3     :     0.006848
      f-3     :     0.006189
 80 H s       :     0.815680  s :     0.815680
      pz      :     0.016542  p :     0.057692
      px      :     0.027746
      py      :     0.013403
 81 H s       :     0.820594  s :     0.820594
      pz      :     0.017466  p :     0.057028
      px      :     0.011939
      py      :     0.027624
 82 H s       :     0.820372  s :     0.820372
      pz      :     0.013080  p :     0.060057
      px      :     0.013338
      py      :     0.033640
 83 H s       :     0.818264  s :     0.818264
      pz      :     0.028354  p :     0.061670
      px      :     0.017026
      py      :     0.016290
 84 H s       :     0.821171  s :     0.821171
      pz      :     0.014187  p :     0.054142
      px      :     0.022766
      py      :     0.017188
 85 H s       :     0.821464  s :     0.821464
      pz      :     0.025001  p :     0.052646
      px      :     0.013494
      py      :     0.014151
 86 H s       :     0.819649  s :     0.819649
      pz      :     0.025758  p :     0.059618
      px      :     0.021000
      py      :     0.012860
 87 H s       :     0.821397  s :     0.821397
      pz      :     0.016529  p :     0.063732
      px      :     0.014884
      py      :     0.032318
 88 H s       :     0.819328  s :     0.819328
      pz      :     0.032361  p :     0.057755
      px      :     0.012813
      py      :     0.012581
 89 H s       :     0.820569  s :     0.820569
      pz      :     0.011213  p :     0.053587
      px      :     0.020872
      py      :     0.021502


                      *****************************
                      * 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      6.1480     6.0000    -0.1480     3.8863     3.8863    -0.0000
  1 C      6.1546     6.0000    -0.1546     3.9153     3.9153    -0.0000
  2 C      6.1466     6.0000    -0.1466     3.8961     3.8961    -0.0000
  3 C      6.2036     6.0000    -0.2036     3.8833     3.8833    -0.0000
  4 C      6.1294     6.0000    -0.1294     3.9227     3.9227    -0.0000
  5 H      0.9337     1.0000     0.0663     0.9683     0.9683    -0.0000
  6 H      0.9270     1.0000     0.0730     0.9760     0.9760    -0.0000
  7 H      0.9263     1.0000     0.0737     0.9768     0.9768    -0.0000
  8 H      0.9204     1.0000     0.0796     0.9902     0.9902    -0.0000
  9 H      0.9164     1.0000     0.0836     0.9741     0.9741    -0.0000
 10 H      0.9114     1.0000     0.0886     0.9779     0.9779    -0.0000
 11 H      0.9182     1.0000     0.0818     0.9736     0.9736    -0.0000
 12 H      0.9110     1.0000     0.0890     0.9764     0.9764     0.0000
 13 H      0.9165     1.0000     0.0835     0.9768     0.9768    -0.0000
 14 H      0.9345     1.0000     0.0655     0.9808     0.9808    -0.0000
 15 C      6.1774     6.0000    -0.1774     3.8933     3.8933    -0.0000
 16 C      6.1724     6.0000    -0.1724     3.8611     3.8611    -0.0000
 17 C      6.1640     6.0000    -0.1640     3.8622     3.8622     0.0000
 18 C      6.1498     6.0000    -0.1498     3.8992     3.8992     0.0000
 19 C      6.1820     6.0000    -0.1820     3.8911     3.8911    -0.0000
 20 H      0.9104     1.0000     0.0896     0.9752     0.9752    -0.0000
 21 H      0.9097     1.0000     0.0903     0.9740     0.9740    -0.0000
 22 H      0.9217     1.0000     0.0783     0.9794     0.9794    -0.0000
 23 H      0.9210     1.0000     0.0790     0.9817     0.9817    -0.0000
 24 H      0.9175     1.0000     0.0825     0.9734     0.9734     0.0000
 25 H      0.9134     1.0000     0.0866     0.9685     0.9685     0.0000
 26 H      0.9081     1.0000     0.0919     0.9743     0.9743     0.0000
 27 H      0.9251     1.0000     0.0749     0.9776     0.9776     0.0000
 28 H      0.9116     1.0000     0.0884     0.9754     0.9754    -0.0000
 29 H      0.9098     1.0000     0.0902     0.9740     0.9740    -0.0000
 30 C      6.2186     6.0000    -0.2186     3.9033     3.9033    -0.0000
 31 C      6.1678     6.0000    -0.1678     3.9041     3.9041    -0.0000
 32 C      6.1417     6.0000    -0.1417     3.8883     3.8883    -0.0000
 33 C      6.1812     6.0000    -0.1812     3.9071     3.9071     0.0000
 34 C      6.1379     6.0000    -0.1379     3.8880     3.8880    -0.0000
 35 H      0.9006     1.0000     0.0994     0.9726     0.9726    -0.0000
 36 H      0.9004     1.0000     0.0996     0.9691     0.9691     0.0000
 37 H      0.9213     1.0000     0.0787     0.9792     0.9792    -0.0000
 38 H      0.9294     1.0000     0.0706     0.9744     0.9744    -0.0000
 39 H      0.9064     1.0000     0.0936     0.9715     0.9715    -0.0000
 40 H      0.9514     1.0000     0.0486     0.9814     0.9814    -0.0000
 41 H      0.9134     1.0000     0.0866     0.9739     0.9739     0.0000
 42 H      0.9103     1.0000     0.0897     0.9717     0.9717    -0.0000
 43 H      0.9111     1.0000     0.0889     0.9736     0.9736     0.0000
 44 H      0.9138     1.0000     0.0862     0.9726     0.9726     0.0000
 45 C      6.1434     6.0000    -0.1434     3.9158     3.9158     0.0000
 46 C      6.1153     6.0000    -0.1153     3.8805     3.8805    -0.0000
 47 C      6.1812     6.0000    -0.1812     3.8894     3.8894    -0.0000
 48 C      6.1468     6.0000    -0.1468     3.9037     3.9037    -0.0000
 49 C      6.2135     6.0000    -0.2135     3.8863     3.8863     0.0000
 50 H      0.9177     1.0000     0.0823     0.9810     0.9810    -0.0000
 51 H      0.9073     1.0000     0.0927     0.9745     0.9745     0.0000
 52 H      0.9177     1.0000     0.0823     0.9776     0.9776    -0.0000
 53 H      0.9647     1.0000     0.0353     0.9905     0.9905    -0.0000
 54 H      0.9210     1.0000     0.0790     0.9769     0.9769     0.0000
 55 H      0.9157     1.0000     0.0843     0.9766     0.9766     0.0000
 56 H      0.9066     1.0000     0.0934     0.9759     0.9759     0.0000
 57 H      0.9202     1.0000     0.0798     0.9767     0.9767     0.0000
 58 H      0.9144     1.0000     0.0856     0.9740     0.9740     0.0000
 59 H      0.9152     1.0000     0.0848     0.9755     0.9755    -0.0000
 60 C      6.1532     6.0000    -0.1532     3.9141     3.9141     0.0000
 61 C      6.1437     6.0000    -0.1437     3.8797     3.8797    -0.0000
 62 C      6.1961     6.0000    -0.1961     3.9239     3.9239     0.0000
 63 C      6.1052     6.0000    -0.1052     3.8571     3.8571     0.0000
 64 C      6.1918     6.0000    -0.1918     3.8931     3.8931     0.0000
 65 H      0.9178     1.0000     0.0822     0.9790     0.9790     0.0000
 66 H      0.9112     1.0000     0.0888     0.9801     0.9801     0.0000
 67 H      0.9239     1.0000     0.0761     0.9795     0.9795     0.0000
 68 H      0.9156     1.0000     0.0844     0.9764     0.9764     0.0000
 69 H      0.9173     1.0000     0.0827     0.9725     0.9725     0.0000
 70 H      0.9255     1.0000     0.0745     0.9756     0.9756     0.0000
 71 H      0.9225     1.0000     0.0775     0.9806     0.9806     0.0000
 72 H      0.9464     1.0000     0.0536     0.9928     0.9928     0.0000
 73 H      0.9144     1.0000     0.0856     0.9739     0.9739     0.0000
 74 H      0.9165     1.0000     0.0835     0.9739     0.9739     0.0000
 75 C      6.1269     6.0000    -0.1269     3.8737     3.8737     0.0000
 76 C      6.1357     6.0000    -0.1357     3.8784     3.8784    -0.0000
 77 C      6.1837     6.0000    -0.1837     3.8916     3.8916    -0.0000
 78 C      6.1494     6.0000    -0.1494     3.8966     3.8966    -0.0000
 79 C      6.1842     6.0000    -0.1842     3.9017     3.9017    -0.0000
 80 H      0.9494     1.0000     0.0506     0.9931     0.9931    -0.0000
 81 H      0.9127     1.0000     0.0873     0.9746     0.9746    -0.0000
 82 H      0.9170     1.0000     0.0830     0.9800     0.9800    -0.0000
 83 H      0.9420     1.0000     0.0580     0.9841     0.9841    -0.0000
 84 H      0.9114     1.0000     0.0886     0.9718     0.9718     0.0000
 85 H      0.9161     1.0000     0.0839     0.9781     0.9781     0.0000
 86 H      0.9200     1.0000     0.0800     0.9798     0.9798    -0.0000
 87 H      0.9188     1.0000     0.0812     0.9778     0.9778    -0.0000
 88 H      0.9159     1.0000     0.0841     0.9778     0.9778    -0.0000
 89 H      0.9186     1.0000     0.0814     0.9752     0.9752     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9597 B(  0-C ,  4-C ) :   0.9796 B(  0-C ,  5-H ) :   0.9863 
B(  0-C ,  6-H ) :   0.9908 B(  1-C ,  2-C ) :   0.9905 B(  1-C ,  7-H ) :   0.9951 
B(  1-C ,  8-H ) :   0.9853 B(  2-C ,  3-C ) :   0.9508 B(  2-C ,  9-H ) :   0.9959 
B(  2-C , 10-H ) :   0.9888 B(  3-C ,  4-C ) :   0.9792 B(  3-C , 11-H ) :   0.9959 
B(  3-C , 12-H ) :   0.9890 B(  4-C , 13-H ) :   0.9860 B(  4-C , 14-H ) :   0.9969 
B( 15-C , 16-C ) :   0.9636 B( 15-C , 19-C ) :   0.9759 B( 15-C , 20-H ) :   0.9905 
B( 15-C , 21-H ) :   0.9885 B( 16-C , 17-C ) :   0.9492 B( 16-C , 22-H ) :   0.9926 
B( 16-C , 23-H ) :   0.9967 B( 17-C , 18-C ) :   0.9654 B( 17-C , 24-H ) :   0.9909 
B( 17-C , 25-H ) :   0.9921 B( 18-C , 19-C ) :   0.9782 B( 18-C , 26-H ) :   0.9853 
B( 18-C , 27-H ) :   1.0003 B( 19-C , 28-H ) :   0.9877 B( 19-C , 29-H ) :   0.9881 
B( 30-C , 31-C ) :   0.9589 B( 30-C , 34-C ) :   0.9794 B( 30-C , 35-H ) :   0.9940 
B( 30-C , 36-H ) :   0.9871 B( 31-C , 32-C ) :   0.9694 B( 31-C , 37-H ) :   0.9960 
B( 31-C , 38-H ) :   0.9986 B( 32-C , 33-C ) :   0.9814 B( 32-C , 39-H ) :   0.9716 
B( 32-C , 40-H ) :   0.9999 B( 33-C , 34-C ) :   0.9724 B( 33-C , 41-H ) :   0.9873 
B( 33-C , 42-H ) :   1.0063 B( 34-C , 43-H ) :   0.9874 B( 34-C , 44-H ) :   0.9933 
B( 45-C , 46-C ) :   0.9823 B( 45-C , 49-C ) :   0.9642 B( 45-C , 50-H ) :   0.9928 
B( 45-C , 51-H ) :   0.9875 B( 46-C , 47-C ) :   0.9507 B( 46-C , 52-H ) :   0.9881 
B( 46-C , 53-H ) :   1.0036 B( 47-C , 48-C ) :   0.9718 B( 47-C , 54-H ) :   0.9932 
B( 47-C , 55-H ) :   0.9953 B( 48-C , 49-C ) :   0.9696 B( 48-C , 56-H ) :   0.9937 
B( 48-C , 57-H ) :   0.9957 B( 49-C , 58-H ) :   0.9944 B( 49-C , 59-H ) :   0.9934 
B( 60-C , 61-C ) :   0.9748 B( 60-C , 64-C ) :   0.9686 B( 60-C , 65-H ) :   0.9929 
B( 60-C , 66-H ) :   0.9933 B( 61-C , 62-C ) :   0.9657 B( 61-C , 67-H ) :   0.9984 
B( 61-C , 68-H ) :   0.9904 B( 62-C , 63-C ) :   0.9760 B( 62-C , 69-H ) :   0.9944 
B( 62-C , 70-H ) :   0.9994 B( 63-C , 64-C ) :   0.9584 B( 63-C , 71-H ) :   0.9887 
B( 63-C , 72-H ) :   0.9860 B( 64-C , 73-H ) :   1.0007 B( 64-C , 74-H ) :   0.9927 
B( 75-C , 76-C ) :   0.9664 B( 75-C , 79-C ) :   0.9670 B( 75-C , 80-H ) :   0.9996 
B( 75-C , 81-H ) :   0.9807 B( 76-C , 77-C ) :   0.9602 B( 76-C , 82-H ) :   0.9890 
B( 76-C , 83-H ) :   1.0003 B( 77-C , 78-C ) :   0.9703 B( 77-C , 84-H ) :   0.9943 
B( 77-C , 85-H ) :   0.9909 B( 78-C , 79-C ) :   0.9671 B( 78-C , 86-H ) :   0.9972 
B( 78-C , 87-H ) :   0.9949 B( 79-C , 88-H ) :   0.9945 B( 79-C , 89-H ) :   0.9950 


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

Total SCF time: 0 days 0 hours 4 min 20 sec 

Total time                  ....     260.022 sec
Sum of individual times     ....     255.798 sec  ( 98.4%)

Fock matrix formation       ....     241.472 sec  ( 92.9%)
  Split-RI-J                ....      22.523 sec  (  9.3% of F)
  Chain of spheres X        ....     217.988 sec  ( 90.3% of F)
Diagonalization             ....       2.060 sec  (  0.8%)
Density matrix formation    ....       0.341 sec  (  0.1%)
Population analysis         ....       0.661 sec  (  0.3%)
Initial guess               ....       2.116 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.700 sec  (  0.7%)
SOSCF solution              ....       2.167 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 309.5 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.142 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.901 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 (    1.886 sec)
  Aux angular momentum 1               ... done (    2.982 sec)
  Aux angular momentum 2               ... done (    3.125 sec)
  Aux angular momentum 3               ... done (    2.061 sec)
  Aux angular momentum 4               ... done (    0.849 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.368 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4222 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.831 sec

IA-Transformation
Memory available                       ... 4222 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.642 sec

  Phase 2 completed in     8.086 sec
RI-Integral transformation completed in    19.471 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 =  1237.410 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.071292698 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                  ...    23982
Total number of batches                      ...      414
Average number of points per batch           ...       57
Average number of grid points per atom       ...      266

Memory available               ... 4096.9 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6463e-01 (   9.8 sec)
     CP-SCF ITERATION   1:   3.4950e-02 (   9.9 sec)
     CP-SCF ITERATION   2:   7.7509e-03 (  10.0 sec)
     CP-SCF ITERATION   3:   1.5181e-03 (  10.1 sec)
     CP-SCF ITERATION   4:   4.4300e-04 (  10.1 sec)
     CP-SCF ITERATION   5:   9.0946e-05 (  10.1 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                  ...   400516
Total number of batches                      ...     6305
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4450
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 :   -0.156581
   1 C :   -0.163357
   2 C :   -0.154869
   3 C :   -0.211529
   4 C :   -0.137103
   5 H :    0.070477
   6 H :    0.077407
   7 H :    0.077934
   8 H :    0.083673
   9 H :    0.087858
  10 H :    0.092438
  11 H :    0.085817
  12 H :    0.092704
  13 H :    0.087629
  14 H :    0.069494
  15 C :   -0.185034
  16 C :   -0.180265
  17 C :   -0.172024
  18 C :   -0.157925
  19 C :   -0.189485
  20 H :    0.093359
  21 H :    0.094091
  22 H :    0.082261
  23 H :    0.082737
  24 H :    0.086571
  25 H :    0.090705
  26 H :    0.095873
  27 H :    0.078696
  28 H :    0.092270
  29 H :    0.094031
  30 C :   -0.226804
  31 C :   -0.174050
  32 C :   -0.150021
  33 C :   -0.189867
  34 C :   -0.145528
  35 H :    0.103159
  36 H :    0.103470
  37 H :    0.082800
  38 H :    0.074598
  39 H :    0.097476
  40 H :    0.052312
  41 H :    0.090778
  42 H :    0.093708
  43 H :    0.092770
  44 H :    0.090066
  45 C :   -0.151111
  46 C :   -0.121838
  47 C :   -0.188943
  48 C :   -0.154709
  49 C :   -0.220624
  50 H :    0.086095
  51 H :    0.096420
  52 H :    0.086266
  53 H :    0.038431
  54 H :    0.082722
  55 H :    0.088165
  56 H :    0.097298
  57 H :    0.083538
  58 H :    0.089398
  59 H :    0.088424
  60 C :   -0.160974
  61 C :   -0.151069
  62 C :   -0.204533
  63 C :   -0.112529
  64 C :   -0.199619
  65 H :    0.085913
  66 H :    0.092562
  67 H :    0.079898
  68 H :    0.088175
  69 H :    0.086466
  70 H :    0.078373
  71 H :    0.081682
  72 H :    0.057911
  73 H :    0.089494
  74 H :    0.087367
  75 C :   -0.134519
  76 C :   -0.142750
  77 C :   -0.192028
  78 C :   -0.156625
  79 C :   -0.192262
  80 H :    0.054561
  81 H :    0.091269
  82 H :    0.087071
  83 H :    0.061659
  84 H :    0.092514
  85 H :    0.087730
  86 H :    0.083960
  87 H :    0.084783
  88 H :    0.087967
  89 H :    0.085302
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.262477
   1 C :   -0.253558
   2 C :   -0.236597
   3 C :   -0.239833
   4 C :   -0.247479
   5 H :    0.120930
   6 H :    0.120126
   7 H :    0.129135
   8 H :    0.126096
   9 H :    0.121927
  10 H :    0.115273
  11 H :    0.123883
  12 H :    0.119249
  13 H :    0.122223
  14 H :    0.126756
  15 C :   -0.240784
  16 C :   -0.245376
  17 C :   -0.250642
  18 C :   -0.242374
  19 C :   -0.236358
  20 H :    0.125366
  21 H :    0.123846
  22 H :    0.113100
  23 H :    0.118996
  24 H :    0.119574
  25 H :    0.115604
  26 H :    0.117298
  27 H :    0.120664
  28 H :    0.125559
  29 H :    0.127029
  30 C :   -0.242398
  31 C :   -0.228382
  32 C :   -0.238928
  33 C :   -0.266529
  34 C :   -0.251108
  35 H :    0.120629
  36 H :    0.126152
  37 H :    0.123624
  38 H :    0.112963
  39 H :    0.126050
  40 H :    0.116463
  41 H :    0.127071
  42 H :    0.124837
  43 H :    0.126694
  44 H :    0.132539
  45 C :   -0.242774
  46 C :   -0.250448
  47 C :   -0.240087
  48 C :   -0.233824
  49 C :   -0.239329
  50 H :    0.123965
  51 H :    0.124770
  52 H :    0.118206
  53 H :    0.117444
  54 H :    0.121523
  55 H :    0.118525
  56 H :    0.110383
  57 H :    0.120962
  58 H :    0.126546
  59 H :    0.124517
  60 C :   -0.222979
  61 C :   -0.233966
  62 C :   -0.259407
  63 C :   -0.271733
  64 C :   -0.251257
  65 H :    0.119514
  66 H :    0.111969
  67 H :    0.120714
  68 H :    0.121903
  69 H :    0.125303
  70 H :    0.122618
  71 H :    0.133625
  72 H :    0.137002
  73 H :    0.125772
  74 H :    0.126794
  75 C :   -0.247127
  76 C :   -0.245275
  77 C :   -0.251037
  78 C :   -0.243027
  79 C :   -0.247114
  80 H :    0.128259
  81 H :    0.124149
  82 H :    0.121356
  83 H :    0.121668
  84 H :    0.126402
  85 H :    0.127626
  86 H :    0.122408
  87 H :    0.116494
  88 H :    0.124632
  89 H :    0.127501

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.748494  s :     2.748494
      pz      :     0.997602  p :     3.000557
      px      :     1.003211
      py      :     0.999745
      dz2     :     0.099399  d :     0.459970
      dxz     :     0.116749
      dyz     :     0.078787
      dx2y2   :     0.082016
      dxy     :     0.083019
      f0      :     0.009050  f :     0.053456
      f+1     :     0.010122
      f-1     :     0.008334
      f+2     :     0.005010
      f-2     :     0.007426
      f+3     :     0.004952
      f-3     :     0.008562
  1 C s       :     2.761283  s :     2.761283
      pz      :     0.988852  p :     3.001900
      px      :     1.009064
      py      :     1.003984
      dz2     :     0.112063  d :     0.439967
      dxz     :     0.080795
      dyz     :     0.062545
      dx2y2   :     0.078497
      dxy     :     0.106066
      f0      :     0.006458  f :     0.050407
      f+1     :     0.007799
      f-1     :     0.007250
      f+2     :     0.009046
      f-2     :     0.004913
      f+3     :     0.009361
      f-3     :     0.005579
  2 C s       :     2.772971  s :     2.772971
      pz      :     0.991225  p :     3.003865
      px      :     0.995862
      py      :     1.016777
      dz2     :     0.096041  d :     0.414305
      dxz     :     0.100329
      dyz     :     0.075231
      dx2y2   :     0.085510
      dxy     :     0.057194
      f0      :     0.009198  f :     0.045455
      f+1     :     0.006357
      f-1     :     0.005498
      f+2     :     0.007301
      f-2     :     0.008259
      f+3     :     0.002838
      f-3     :     0.006004
  3 C s       :     2.781631  s :     2.781631
      pz      :     0.986587  p :     2.996149
      px      :     0.998472
      py      :     1.011091
      dz2     :     0.069742  d :     0.416284
      dxz     :     0.109012
      dyz     :     0.080858
      dx2y2   :     0.080069
      dxy     :     0.076604
      f0      :     0.006364  f :     0.045769
      f+1     :     0.008981
      f-1     :     0.004640
      f+2     :     0.005043
      f-2     :     0.008536
      f+3     :     0.008097
      f-3     :     0.004108
  4 C s       :     2.756074  s :     2.756074
      pz      :     1.005515  p :     3.004235
      px      :     0.996161
      py      :     1.002558
      dz2     :     0.104184  d :     0.436180
      dxz     :     0.082080
      dyz     :     0.098232
      dx2y2   :     0.071758
      dxy     :     0.079926
      f0      :     0.008689  f :     0.050991
      f+1     :     0.012049
      f-1     :     0.007420
      f+2     :     0.007025
      f-2     :     0.004032
      f+3     :     0.004646
      f-3     :     0.007129
  5 H s       :     0.814167  s :     0.814167
      pz      :     0.019283  p :     0.064903
      px      :     0.023208
      py      :     0.022412
  6 H s       :     0.810428  s :     0.810428
      pz      :     0.016800  p :     0.069446
      px      :     0.016479
      py      :     0.036167
  7 H s       :     0.805513  s :     0.805513
      pz      :     0.014343  p :     0.065352
      px      :     0.019992
      py      :     0.031017
  8 H s       :     0.810830  s :     0.810830
      pz      :     0.033534  p :     0.063075
      px      :     0.013487
      py      :     0.016054
  9 H s       :     0.813283  s :     0.813283
      pz      :     0.017382  p :     0.064790
      px      :     0.029671
      py      :     0.017736
 10 H s       :     0.816010  s :     0.816010
      pz      :     0.016044  p :     0.068717
      px      :     0.015707
      py      :     0.036965
 11 H s       :     0.816081  s :     0.816081
      pz      :     0.024400  p :     0.060036
      px      :     0.018121
      py      :     0.017515
 12 H s       :     0.818153  s :     0.818153
      pz      :     0.016557  p :     0.062598
      px      :     0.015140
      py      :     0.030902
 13 H s       :     0.810117  s :     0.810117
      pz      :     0.019905  p :     0.067660
      px      :     0.014616
      py      :     0.033138
 14 H s       :     0.806513  s :     0.806513
      pz      :     0.015717  p :     0.066731
      px      :     0.028886
      py      :     0.022128
 15 C s       :     2.800397  s :     2.800397
      pz      :     0.998563  p :     3.002207
      px      :     0.988475
      py      :     1.015168
      dz2     :     0.100270  d :     0.395975
      dxz     :     0.091329
      dyz     :     0.061261
      dx2y2   :     0.053051
      dxy     :     0.090063
      f0      :     0.006872  f :     0.042206
      f+1     :     0.009650
      f-1     :     0.007585
      f+2     :     0.004472
      f-2     :     0.004592
      f+3     :     0.005311
      f-3     :     0.003723
 16 C s       :     2.774560  s :     2.774560
      pz      :     0.993328  p :     3.012638
      px      :     0.991953
      py      :     1.027358
      dz2     :     0.090061  d :     0.413637
      dxz     :     0.101094
      dyz     :     0.078254
      dx2y2   :     0.058838
      dxy     :     0.085391
      f0      :     0.008494  f :     0.044541
      f+1     :     0.008856
      f-1     :     0.005343
      f+2     :     0.004978
      f-2     :     0.006291
      f+3     :     0.005935
      f-3     :     0.004643
 17 C s       :     2.756977  s :     2.756977
      pz      :     1.006835  p :     3.015072
      px      :     0.989309
      py      :     1.018929
      dz2     :     0.070710  d :     0.430621
      dxz     :     0.103110
      dyz     :     0.100241
      dx2y2   :     0.083410
      dxy     :     0.073150
      f0      :     0.010340  f :     0.047972
      f+1     :     0.008206
      f-1     :     0.002998
      f+2     :     0.007366
      f-2     :     0.007196
      f+3     :     0.004981
      f-3     :     0.006886
 18 C s       :     2.771744  s :     2.771744
      pz      :     0.994147  p :     3.003101
      px      :     0.995450
      py      :     1.013503
      dz2     :     0.113859  d :     0.420618
      dxz     :     0.099195
      dyz     :     0.065395
      dx2y2   :     0.058003
      dxy     :     0.084165
      f0      :     0.007015  f :     0.046911
      f+1     :     0.008649
      f-1     :     0.009189
      f+2     :     0.008361
      f-2     :     0.006096
      f+3     :     0.003424
      f-3     :     0.004176
 19 C s       :     2.805652  s :     2.805652
      pz      :     0.995252  p :     2.996650
      px      :     0.988448
      py      :     1.012950
      dz2     :     0.058246  d :     0.392833
      dxz     :     0.094730
      dyz     :     0.092324
      dx2y2   :     0.089018
      dxy     :     0.058515
      f0      :     0.007490  f :     0.041222
      f+1     :     0.009017
      f-1     :     0.001865
      f+2     :     0.006555
      f-2     :     0.005054
      f+3     :     0.004642
      f-3     :     0.006598
 20 H s       :     0.815588  s :     0.815588
      pz      :     0.014161  p :     0.059046
      px      :     0.021460
      py      :     0.023426
 21 H s       :     0.815430  s :     0.815430
      pz      :     0.013000  p :     0.060723
      px      :     0.015752
      py      :     0.031971
 22 H s       :     0.820172  s :     0.820172
      pz      :     0.019917  p :     0.066729
      px      :     0.020120
      py      :     0.026692
 23 H s       :     0.813703  s :     0.813703
      pz      :     0.016661  p :     0.067301
      px      :     0.018095
      py      :     0.032545
 24 H s       :     0.815130  s :     0.815130
      pz      :     0.020321  p :     0.065297
      px      :     0.015831
      py      :     0.029144
 25 H s       :     0.809510  s :     0.809510
      pz      :     0.023840  p :     0.074886
      px      :     0.018961
      py      :     0.032084
 26 H s       :     0.815058  s :     0.815058
      pz      :     0.014785  p :     0.067644
      px      :     0.029120
      py      :     0.023739
 27 H s       :     0.814277  s :     0.814277
      pz      :     0.014407  p :     0.065059
      px      :     0.015793
      py      :     0.034859
 28 H s       :     0.813425  s :     0.813425
      pz      :     0.017271  p :     0.061016
      px      :     0.014152
      py      :     0.029593
 29 H s       :     0.815907  s :     0.815907
      pz      :     0.019892  p :     0.057064
      px      :     0.010955
      py      :     0.026217
 30 C s       :     2.794016  s :     2.794016
      pz      :     1.009196  p :     3.004496
      px      :     0.999775
      py      :     0.995525
      dz2     :     0.107860  d :     0.401372
      dxz     :     0.033066
      dyz     :     0.070906
      dx2y2   :     0.107785
      dxy     :     0.081756
      f0      :     0.005888  f :     0.042513
      f+1     :     0.003194
      f-1     :     0.004825
      f+2     :     0.006013
      f-2     :     0.008454
      f+3     :     0.007185
      f-3     :     0.006954
 31 C s       :     2.776526  s :     2.776526
      pz      :     1.008000  p :     3.010765
      px      :     1.013134
      py      :     0.989631
      dz2     :     0.060225  d :     0.399307
      dxz     :     0.086403
      dyz     :     0.095787
      dx2y2   :     0.056516
      dxy     :     0.100375
      f0      :     0.006513  f :     0.041784
      f+1     :     0.004953
      f-1     :     0.005592
      f+2     :     0.005199
      f-2     :     0.007399
      f+3     :     0.006053
      f-3     :     0.006075
 32 C s       :     2.781944  s :     2.781944
      pz      :     0.994953  p :     3.007201
      px      :     1.004642
      py      :     1.007607
      dz2     :     0.107440  d :     0.405222
      dxz     :     0.049961
      dyz     :     0.078150
      dx2y2   :     0.078634
      dxy     :     0.091036
      f0      :     0.005839  f :     0.044561
      f+1     :     0.004982
      f-1     :     0.005709
      f+2     :     0.008743
      f-2     :     0.005521
      f+3     :     0.005741
      f-3     :     0.008026
 33 C s       :     2.766945  s :     2.766945
      pz      :     1.001630  p :     3.000279
      px      :     1.003886
      py      :     0.994763
      dz2     :     0.073867  d :     0.450646
      dxz     :     0.073371
      dyz     :     0.110366
      dx2y2   :     0.104856
      dxy     :     0.088186
      f0      :     0.005184  f :     0.048658
      f+1     :     0.005093
      f-1     :     0.009058
      f+2     :     0.008259
      f-2     :     0.005240
      f+3     :     0.009589
      f-3     :     0.006235
 34 C s       :     2.782561  s :     2.782561
      pz      :     1.002164  p :     2.993361
      px      :     0.998977
      py      :     0.992220
      dz2     :     0.065531  d :     0.428236
      dxz     :     0.092749
      dyz     :     0.090146
      dx2y2   :     0.067605
      dxy     :     0.112204
      f0      :     0.005411  f :     0.046951
      f+1     :     0.007416
      f-1     :     0.005941
      f+2     :     0.005375
      f-2     :     0.007412
      f+3     :     0.007265
      f-3     :     0.008131
 35 H s       :     0.816564  s :     0.816564
      pz      :     0.036973  p :     0.062807
      px      :     0.013230
      py      :     0.012604
 36 H s       :     0.816787  s :     0.816787
      pz      :     0.012550  p :     0.057062
      px      :     0.033417
      py      :     0.011095
 37 H s       :     0.808494  s :     0.808494
      pz      :     0.020003  p :     0.067882
      px      :     0.024026
      py      :     0.023853
 38 H s       :     0.813632  s :     0.813632
      pz      :     0.025112  p :     0.073405
      px      :     0.023518
      py      :     0.024774
 39 H s       :     0.815083  s :     0.815083
      pz      :     0.033983  p :     0.058867
      px      :     0.012360
      py      :     0.012524
 40 H s       :     0.814188  s :     0.814188
      pz      :     0.016576  p :     0.069349
      px      :     0.032801
      py      :     0.019971
 41 H s       :     0.814090  s :     0.814090
      pz      :     0.028421  p :     0.058839
      px      :     0.012603
      py      :     0.017815
 42 H s       :     0.808845  s :     0.808845
      pz      :     0.019559  p :     0.066318
      px      :     0.031728
      py      :     0.015031
 43 H s       :     0.811941  s :     0.811941
      pz      :     0.016771  p :     0.061365
      px      :     0.023702
      py      :     0.020892
 44 H s       :     0.811588  s :     0.811588
      pz      :     0.023415  p :     0.055874
      px      :     0.016876
      py      :     0.015582
 45 C s       :     2.774765  s :     2.774765
      pz      :     0.989243  p :     3.002483
      px      :     1.010782
      py      :     1.002458
      dz2     :     0.098540  d :     0.419565
      dxz     :     0.061300
      dyz     :     0.098051
      dx2y2   :     0.065105
      dxy     :     0.096569
      f0      :     0.007625  f :     0.045961
      f+1     :     0.006580
      f-1     :     0.009217
      f+2     :     0.004484
      f-2     :     0.006101
      f+3     :     0.006334
      f-3     :     0.005620
 46 C s       :     2.759290  s :     2.759290
      pz      :     0.994892  p :     3.009033
      px      :     1.014963
      py      :     0.999178
      dz2     :     0.117486  d :     0.434654
      dxz     :     0.042874
      dyz     :     0.088581
      dx2y2   :     0.094890
      dxy     :     0.090824
      f0      :     0.005862  f :     0.047471
      f+1     :     0.005795
      f-1     :     0.008051
      f+2     :     0.007855
      f-2     :     0.005269
      f+3     :     0.006825
      f-3     :     0.007815
 47 C s       :     2.777038  s :     2.777038
      pz      :     0.996976  p :     2.999068
      px      :     1.009993
      py      :     0.992100
      dz2     :     0.091911  d :     0.418505
      dxz     :     0.083170
      dyz     :     0.093569
      dx2y2   :     0.061037
      dxy     :     0.088818
      f0      :     0.009508  f :     0.045476
      f+1     :     0.004065
      f-1     :     0.006983
      f+2     :     0.009130
      f-2     :     0.006236
      f+3     :     0.005369
      f-3     :     0.004185
 48 C s       :     2.773427  s :     2.773427
      pz      :     1.004624  p :     3.012087
      px      :     1.020688
      py      :     0.986775
      dz2     :     0.078207  d :     0.404041
      dxz     :     0.055437
      dyz     :     0.103487
      dx2y2   :     0.097624
      dxy     :     0.069286
      f0      :     0.005611  f :     0.044270
      f+1     :     0.005782
      f-1     :     0.007568
      f+2     :     0.004560
      f-2     :     0.009042
      f+3     :     0.005981
      f-3     :     0.005726
 49 C s       :     2.804228  s :     2.804228
      pz      :     0.991134  p :     2.991143
      px      :     1.008030
      py      :     0.991978
      dz2     :     0.083029  d :     0.402648
      dxz     :     0.101100
      dyz     :     0.084845
      dx2y2   :     0.051326
      dxy     :     0.082347
      f0      :     0.007002  f :     0.041311
      f+1     :     0.005049
      f-1     :     0.008097
      f+2     :     0.006323
      f-2     :     0.004908
      f+3     :     0.004162
      f-3     :     0.005770
 50 H s       :     0.811020  s :     0.811020
      pz      :     0.013932  p :     0.065015
      px      :     0.034646
      py      :     0.016437
 51 H s       :     0.813605  s :     0.813605
      pz      :     0.018275  p :     0.061624
      px      :     0.021363
      py      :     0.021986
 52 H s       :     0.813910  s :     0.813910
      pz      :     0.035935  p :     0.067884
      px      :     0.017436
      py      :     0.014513
 53 H s       :     0.812645  s :     0.812645
      pz      :     0.016583  p :     0.069911
      px      :     0.035097
      py      :     0.018231
 54 H s       :     0.815038  s :     0.815038
      pz      :     0.018804  p :     0.063439
      px      :     0.029101
      py      :     0.015534
 55 H s       :     0.817190  s :     0.817190
      pz      :     0.013958  p :     0.064285
      px      :     0.021330
      py      :     0.028997
 56 H s       :     0.817898  s :     0.817898
      pz      :     0.017058  p :     0.071719
      px      :     0.038719
      py      :     0.015942
 57 H s       :     0.810780  s :     0.810780
      pz      :     0.027961  p :     0.068258
      px      :     0.018759
      py      :     0.021538
 58 H s       :     0.815460  s :     0.815460
      pz      :     0.013495  p :     0.057994
      px      :     0.023354
      py      :     0.021145
 59 H s       :     0.817181  s :     0.817181
      pz      :     0.021846  p :     0.058302
      px      :     0.023988
      py      :     0.012468
 60 C s       :     2.775286  s :     2.775286
      pz      :     1.014751  p :     3.007651
      px      :     0.992769
      py      :     1.000131
      dz2     :     0.102236  d :     0.396753
      dxz     :     0.062020
      dyz     :     0.044831
      dx2y2   :     0.087415
      dxy     :     0.100251
      f0      :     0.005743  f :     0.043290
      f+1     :     0.004231
      f-1     :     0.004026
      f+2     :     0.008100
      f-2     :     0.006181
      f+3     :     0.007843
      f-3     :     0.007165
 61 C s       :     2.775116  s :     2.775116
      pz      :     1.010024  p :     2.997037
      px      :     0.983385
      py      :     1.003628
      dz2     :     0.055907  d :     0.415791
      dxz     :     0.098134
      dyz     :     0.083232
      dx2y2   :     0.103175
      dxy     :     0.075341
      f0      :     0.004203  f :     0.046023
      f+1     :     0.007112
      f-1     :     0.006720
      f+2     :     0.007557
      f-2     :     0.004152
      f+3     :     0.007634
      f-3     :     0.008644
 62 C s       :     2.761211  s :     2.761211
      pz      :     0.995523  p :     2.992606
      px      :     0.993918
      py      :     1.003165
      dz2     :     0.081268  d :     0.454438
      dxz     :     0.081788
      dyz     :     0.085409
      dx2y2   :     0.102833
      dxy     :     0.103139
      f0      :     0.005108  f :     0.051152
      f+1     :     0.004201
      f-1     :     0.007601
      f+2     :     0.005971
      f-2     :     0.009966
      f+3     :     0.009213
      f-3     :     0.009090
 63 C s       :     2.754736  s :     2.754736
      pz      :     0.987835  p :     3.001246
      px      :     1.017178
      py      :     0.996233
      dz2     :     0.074688  d :     0.461764
      dxz     :     0.075040
      dyz     :     0.096386
      dx2y2   :     0.109604
      dxy     :     0.106046
      f0      :     0.007327  f :     0.053986
      f+1     :     0.005797
      f-1     :     0.004422
      f+2     :     0.006541
      f-2     :     0.008333
      f+3     :     0.012830
      f-3     :     0.008736
 64 C s       :     2.772772  s :     2.772772
      pz      :     1.002798  p :     2.990697
      px      :     0.993586
      py      :     0.994314
      dz2     :     0.054131  d :     0.439801
      dxz     :     0.108805
      dyz     :     0.083821
      dx2y2   :     0.086429
      dxy     :     0.106615
      f0      :     0.004055  f :     0.047986
      f+1     :     0.006811
      f-1     :     0.007660
      f+2     :     0.004699
      f-2     :     0.007136
      f+3     :     0.009702
      f-3     :     0.007922
 65 H s       :     0.815168  s :     0.815168
      pz      :     0.036422  p :     0.065318
      px      :     0.014305
      py      :     0.014591
 66 H s       :     0.816472  s :     0.816472
      pz      :     0.018109  p :     0.071559
      px      :     0.021591
      py      :     0.031859
 67 H s       :     0.811758  s :     0.811758
      pz      :     0.023737  p :     0.067527
      px      :     0.015087
      py      :     0.028702
 68 H s       :     0.815117  s :     0.815117
      pz      :     0.026336  p :     0.062981
      px      :     0.023062
      py      :     0.013583
 69 H s       :     0.814930  s :     0.814930
      pz      :     0.030243  p :     0.059767
      px      :     0.015035
      py      :     0.014489
 70 H s       :     0.811232  s :     0.811232
      pz      :     0.019728  p :     0.066150
      px      :     0.028218
      py      :     0.018203
 71 H s       :     0.802613  s :     0.802613
      pz      :     0.034566  p :     0.063762
      px      :     0.014434
      py      :     0.014762
 72 H s       :     0.804531  s :     0.804531
      pz      :     0.020952  p :     0.058467
      px      :     0.012701
      py      :     0.024814
 73 H s       :     0.809794  s :     0.809794
      pz      :     0.028670  p :     0.064435
      px      :     0.020832
      py      :     0.014933
 74 H s       :     0.815830  s :     0.815830
      pz      :     0.019408  p :     0.057376
      px      :     0.019847
      py      :     0.018121
 75 C s       :     2.773453  s :     2.773453
      pz      :     1.000284  p :     2.997986
      px      :     0.992274
      py      :     1.005428
      dz2     :     0.074780  d :     0.427766
      dxz     :     0.086002
      dyz     :     0.105135
      dx2y2   :     0.103549
      dxy     :     0.058299
      f0      :     0.008910  f :     0.047922
      f+1     :     0.005702
      f-1     :     0.005683
      f+2     :     0.007554
      f-2     :     0.007284
      f+3     :     0.005900
      f-3     :     0.006890
 76 C s       :     2.768375  s :     2.768375
      pz      :     1.000440  p :     3.004025
      px      :     0.999518
      py      :     1.004067
      dz2     :     0.089469  d :     0.425771
      dxz     :     0.105584
      dyz     :     0.055576
      dx2y2   :     0.101596
      dxy     :     0.073545
      f0      :     0.005124  f :     0.047103
      f+1     :     0.007949
      f-1     :     0.006269
      f+2     :     0.004709
      f-2     :     0.009605
      f+3     :     0.007047
      f-3     :     0.006400
 77 C s       :     2.776106  s :     2.776106
      pz      :     0.997265  p :     2.993924
      px      :     0.989605
      py      :     1.007054
      dz2     :     0.076204  d :     0.433749
      dxz     :     0.095794
      dyz     :     0.083638
      dx2y2   :     0.071239
      dxy     :     0.106874
      f0      :     0.005469  f :     0.047257
      f+1     :     0.006944
      f-1     :     0.007002
      f+2     :     0.005575
      f-2     :     0.007729
      f+3     :     0.006858
      f-3     :     0.007679
 78 C s       :     2.763574  s :     2.763574
      pz      :     1.002290  p :     3.002900
      px      :     0.994558
      py      :     1.006052
      dz2     :     0.073029  d :     0.428737
      dxz     :     0.113061
      dyz     :     0.071282
      dx2y2   :     0.106656
      dxy     :     0.064708
      f0      :     0.005678  f :     0.047815
      f+1     :     0.009077
      f-1     :     0.005406
      f+2     :     0.007345
      f-2     :     0.005838
      f+3     :     0.006153
      f-3     :     0.008317
 79 C s       :     2.773777  s :     2.773777
      pz      :     0.999678  p :     2.994330
      px      :     0.990530
      py      :     1.004123
      dz2     :     0.113856  d :     0.430511
      dxz     :     0.060880
      dyz     :     0.057152
      dx2y2   :     0.081009
      dxy     :     0.117614
      f0      :     0.005220  f :     0.048496
      f+1     :     0.005534
      f-1     :     0.006289
      f+2     :     0.009278
      f-2     :     0.007361
      f+3     :     0.007746
      f-3     :     0.007067
 80 H s       :     0.808241  s :     0.808241
      pz      :     0.018230  p :     0.063500
      px      :     0.030378
      py      :     0.014893
 81 H s       :     0.813257  s :     0.813257
      pz      :     0.019218  p :     0.062594
      px      :     0.013293
      py      :     0.030083
 82 H s       :     0.812988  s :     0.812988
      pz      :     0.014458  p :     0.065657
      px      :     0.014749
      py      :     0.036450
 83 H s       :     0.810814  s :     0.810814
      pz      :     0.030909  p :     0.067518
      px      :     0.018732
      py      :     0.017877
 84 H s       :     0.813837  s :     0.813837
      pz      :     0.015709  p :     0.059762
      px      :     0.025055
      py      :     0.018998
 85 H s       :     0.814135  s :     0.814135
      pz      :     0.027361  p :     0.058240
      px      :     0.015136
      py      :     0.015743
 86 H s       :     0.812340  s :     0.812340
      pz      :     0.028041  p :     0.065252
      px      :     0.022995
      py      :     0.014215
 87 H s       :     0.814108  s :     0.814108
      pz      :     0.018072  p :     0.069398
      px      :     0.016245
      py      :     0.035081
 88 H s       :     0.812009  s :     0.812009
      pz      :     0.035200  p :     0.063358
      px      :     0.014188
      py      :     0.013970
 89 H s       :     0.813267  s :     0.813267
      pz      :     0.012597  p :     0.059232
      px      :     0.022973
      py      :     0.023662


                      *****************************
                      * 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      6.1566     6.0000    -0.1566     3.9956     3.6791     0.3165
  1 C      6.1634     6.0000    -0.1634     4.0257     3.7057     0.3200
  2 C      6.1549     6.0000    -0.1549     4.0052     3.6835     0.3217
  3 C      6.2115     6.0000    -0.2115     3.9961     3.6676     0.3285
  4 C      6.1371     6.0000    -0.1371     4.0273     3.7141     0.3132
  5 H      0.9295     1.0000     0.0705     0.9783     0.9261     0.0522
  6 H      0.9226     1.0000     0.0774     0.9854     0.9356     0.0498
  7 H      0.9221     1.0000     0.0779     0.9864     0.9348     0.0517
  8 H      0.9163     1.0000     0.0837     0.9996     0.9474     0.0521
  9 H      0.9121     1.0000     0.0879     0.9831     0.9322     0.0510
 10 H      0.9076     1.0000     0.0924     0.9871     0.9365     0.0507
 11 H      0.9142     1.0000     0.0858     0.9830     0.9294     0.0536
 12 H      0.9073     1.0000     0.0927     0.9857     0.9328     0.0528
 13 H      0.9124     1.0000     0.0876     0.9859     0.9364     0.0496
 14 H      0.9305     1.0000     0.0695     0.9908     0.9383     0.0525
 15 C      6.1850     6.0000    -0.1850     4.0042     3.6741     0.3301
 16 C      6.1803     6.0000    -0.1803     3.9742     3.6476     0.3266
 17 C      6.1720     6.0000    -0.1720     3.9740     3.6556     0.3184
 18 C      6.1579     6.0000    -0.1579     4.0078     3.6881     0.3197
 19 C      6.1895     6.0000    -0.1895     4.0025     3.6710     0.3315
 20 H      0.9066     1.0000     0.0934     0.9844     0.9302     0.0542
 21 H      0.9059     1.0000     0.0941     0.9832     0.9301     0.0531
 22 H      0.9177     1.0000     0.0823     0.9892     0.9369     0.0523
 23 H      0.9173     1.0000     0.0827     0.9916     0.9388     0.0528
 24 H      0.9134     1.0000     0.0866     0.9831     0.9317     0.0514
 25 H      0.9093     1.0000     0.0907     0.9778     0.9285     0.0493
 26 H      0.9041     1.0000     0.0959     0.9831     0.9336     0.0495
 27 H      0.9213     1.0000     0.0787     0.9873     0.9353     0.0520
 28 H      0.9077     1.0000     0.0923     0.9848     0.9313     0.0535
 29 H      0.9060     1.0000     0.0940     0.9833     0.9287     0.0546
 30 C      6.2268     6.0000    -0.2268     4.0188     3.6844     0.3344
 31 C      6.1741     6.0000    -0.1741     4.0150     3.6866     0.3284
 32 C      6.1500     6.0000    -0.1500     4.0003     3.6689     0.3314
 33 C      6.1899     6.0000    -0.1899     4.0195     3.6950     0.3244
 34 C      6.1455     6.0000    -0.1455     3.9954     3.6729     0.3225
 35 H      0.8968     1.0000     0.1032     0.9815     0.9285     0.0530
 36 H      0.8965     1.0000     0.1035     0.9780     0.9237     0.0543
 37 H      0.9172     1.0000     0.0828     0.9892     0.9363     0.0529
 38 H      0.9254     1.0000     0.0746     0.9847     0.9327     0.0520
 39 H      0.9025     1.0000     0.0975     0.9808     0.9266     0.0542
 40 H      0.9477     1.0000     0.0523     0.9926     0.9377     0.0549
 41 H      0.9092     1.0000     0.0908     0.9831     0.9292     0.0538
 42 H      0.9063     1.0000     0.0937     0.9806     0.9285     0.0521
 43 H      0.9072     1.0000     0.0928     0.9829     0.9303     0.0526
 44 H      0.9099     1.0000     0.0901     0.9818     0.9267     0.0551
 45 C      6.1511     6.0000    -0.1511     4.0229     3.7042     0.3187
 46 C      6.1218     6.0000    -0.1218     3.9850     3.6698     0.3152
 47 C      6.1889     6.0000    -0.1889     4.0003     3.6761     0.3242
 48 C      6.1547     6.0000    -0.1547     4.0113     3.6920     0.3193
 49 C      6.2206     6.0000    -0.2206     4.0005     3.6631     0.3374
 50 H      0.9139     1.0000     0.0861     0.9903     0.9382     0.0521
 51 H      0.9036     1.0000     0.0964     0.9837     0.9318     0.0519
 52 H      0.9137     1.0000     0.0863     0.9870     0.9360     0.0510
 53 H      0.9616     1.0000     0.0384     1.0028     0.9471     0.0557
 54 H      0.9173     1.0000     0.0827     0.9869     0.9337     0.0532
 55 H      0.9118     1.0000     0.0882     0.9859     0.9338     0.0521
 56 H      0.9027     1.0000     0.0973     0.9848     0.9365     0.0483
 57 H      0.9165     1.0000     0.0835     0.9862     0.9347     0.0515
 58 H      0.9106     1.0000     0.0894     0.9836     0.9275     0.0561
 59 H      0.9116     1.0000     0.0884     0.9854     0.9291     0.0563
 60 C      6.1610     6.0000    -0.1610     4.0217     3.7035     0.3182
 61 C      6.1511     6.0000    -0.1511     3.9862     3.6683     0.3180
 62 C      6.2045     6.0000    -0.2045     4.0339     3.7136     0.3204
 63 C      6.1125     6.0000    -0.1125     3.9630     3.6497     0.3133
 64 C      6.1996     6.0000    -0.1996     4.0047     3.6811     0.3236
 65 H      0.9141     1.0000     0.0859     0.9884     0.9370     0.0514
 66 H      0.9074     1.0000     0.0926     0.9890     0.9402     0.0488
 67 H      0.9201     1.0000     0.0799     0.9893     0.9379     0.0514
 68 H      0.9118     1.0000     0.0882     0.9858     0.9339     0.0518
 69 H      0.9135     1.0000     0.0865     0.9818     0.9286     0.0532
 70 H      0.9216     1.0000     0.0784     0.9853     0.9329     0.0524
 71 H      0.9183     1.0000     0.0817     0.9898     0.9379     0.0519
 72 H      0.9421     1.0000     0.0579     1.0029     0.9483     0.0546
 73 H      0.9105     1.0000     0.0895     0.9833     0.9309     0.0523
 74 H      0.9126     1.0000     0.0874     0.9833     0.9288     0.0545
 75 C      6.1345     6.0000    -0.1345     3.9811     3.6606     0.3205
 76 C      6.1427     6.0000    -0.1427     3.9846     3.6671     0.3175
 77 C      6.1920     6.0000    -0.1920     4.0040     3.6796     0.3244
 78 C      6.1566     6.0000    -0.1566     4.0027     3.6884     0.3143
 79 C      6.1923     6.0000    -0.1923     4.0116     3.6898     0.3218
 80 H      0.9454     1.0000     0.0546     1.0037     0.9489     0.0547
 81 H      0.9087     1.0000     0.0913     0.9839     0.9322     0.0517
 82 H      0.9129     1.0000     0.0871     0.9892     0.9384     0.0508
 83 H      0.9383     1.0000     0.0617     0.9949     0.9416     0.0533
 84 H      0.9075     1.0000     0.0925     0.9811     0.9279     0.0532
 85 H      0.9123     1.0000     0.0877     0.9874     0.9329     0.0545
 86 H      0.9160     1.0000     0.0840     0.9892     0.9382     0.0509
 87 H      0.9152     1.0000     0.0848     0.9876     0.9367     0.0509
 88 H      0.9120     1.0000     0.0880     0.9871     0.9352     0.0518
 89 H      0.9147     1.0000     0.0853     0.9845     0.9310     0.0535

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8989 B(  0-C ,  4-C ) :   0.9172 B(  0-C ,  5-H ) :   0.9450 
B(  0-C ,  6-H ) :   0.9518 B(  1-C ,  2-C ) :   0.9274 B(  1-C ,  7-H ) :   0.9542 
B(  1-C ,  8-H ) :   0.9442 B(  2-C ,  3-C ) :   0.8860 B(  2-C ,  9-H ) :   0.9551 
B(  2-C , 10-H ) :   0.9486 B(  3-C ,  4-C ) :   0.9167 B(  3-C , 11-H ) :   0.9528 
B(  3-C , 12-H ) :   0.9469 B(  4-C , 13-H ) :   0.9470 B(  4-C , 14-H ) :   0.9555 
B( 15-C , 16-C ) :   0.8990 B( 15-C , 19-C ) :   0.9109 B( 15-C , 20-H ) :   0.9469 
B( 15-C , 21-H ) :   0.9459 B( 16-C , 17-C ) :   0.8870 B( 16-C , 22-H ) :   0.9514 
B( 16-C , 23-H ) :   0.9548 B( 17-C , 18-C ) :   0.9038 B( 17-C , 24-H ) :   0.9503 
B( 17-C , 25-H ) :   0.9529 B( 18-C , 19-C ) :   0.9126 B( 18-C , 26-H ) :   0.9462 
B( 18-C , 27-H ) :   0.9591 B( 19-C , 28-H ) :   0.9450 B( 19-C , 29-H ) :   0.9442 
B( 30-C , 31-C ) :   0.8950 B( 30-C , 34-C ) :   0.9152 B( 30-C , 35-H ) :   0.9511 
B( 30-C , 36-H ) :   0.9430 B( 31-C , 32-C ) :   0.9026 B( 31-C , 37-H ) :   0.9538 
B( 31-C , 38-H ) :   0.9575 B( 32-C , 33-C ) :   0.9187 B( 32-C , 39-H ) :   0.9282 
B( 32-C , 40-H ) :   0.9570 B( 33-C , 34-C ) :   0.9110 B( 33-C , 41-H ) :   0.9440 
B( 33-C , 42-H ) :   0.9639 B( 34-C , 43-H ) :   0.9455 B( 34-C , 44-H ) :   0.9487 
B( 45-C , 46-C ) :   0.9210 B( 45-C , 49-C ) :   0.9009 B( 45-C , 50-H ) :   0.9513 
B( 45-C , 51-H ) :   0.9462 B( 46-C , 47-C ) :   0.8874 B( 46-C , 52-H ) :   0.9477 
B( 46-C , 53-H ) :   0.9609 B( 47-C , 48-C ) :   0.9087 B( 47-C , 54-H ) :   0.9513 
B( 47-C , 55-H ) :   0.9536 B( 48-C , 49-C ) :   0.9033 B( 48-C , 56-H ) :   0.9557 
B( 48-C , 57-H ) :   0.9547 B( 49-C , 58-H ) :   0.9490 B( 49-C , 59-H ) :   0.9483 
B( 60-C , 61-C ) :   0.9110 B( 60-C , 64-C ) :   0.9050 B( 60-C , 65-H ) :   0.9522 
B( 60-C , 66-H ) :   0.9547 B( 61-C , 62-C ) :   0.9024 B( 61-C , 67-H ) :   0.9578 
B( 61-C , 68-H ) :   0.9493 B( 62-C , 63-C ) :   0.9161 B( 62-C , 69-H ) :   0.9519 
B( 62-C , 70-H ) :   0.9578 B( 63-C , 64-C ) :   0.8988 B( 63-C , 71-H ) :   0.9472 
B( 63-C , 72-H ) :   0.9428 B( 64-C , 73-H ) :   0.9589 B( 64-C , 74-H ) :   0.9489 
B( 75-C , 76-C ) :   0.9019 B( 75-C , 79-C ) :   0.9057 B( 75-C , 80-H ) :   0.9566 
B( 75-C , 81-H ) :   0.9397 B( 76-C , 77-C ) :   0.8991 B( 76-C , 82-H ) :   0.9487 
B( 76-C , 83-H ) :   0.9585 B( 77-C , 78-C ) :   0.9091 B( 77-C , 84-H ) :   0.9518 
B( 77-C , 85-H ) :   0.9472 B( 78-C , 79-C ) :   0.9039 B( 78-C , 86-H ) :   0.9568 
B( 78-C , 87-H ) :   0.9551 B( 79-C , 88-H ) :   0.9534 B( 79-C , 89-H ) :   0.9520 



                *******************************************
                * 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 :   -0.214655
   1 C :   -0.216335
   2 C :   -0.212835
   3 C :   -0.251736
   4 C :   -0.189174
   5 H :    0.102412
   6 H :    0.103087
   7 H :    0.102559
   8 H :    0.115268
   9 H :    0.110288
  10 H :    0.119004
  11 H :    0.110696
  12 H :    0.116954
  13 H :    0.109974
  14 H :    0.098527
  15 C :   -0.227813
  16 C :   -0.237687
  17 C :   -0.224691
  18 C :   -0.213443
  19 C :   -0.229764
  20 H :    0.116678
  21 H :    0.116377
  22 H :    0.105839
  23 H :    0.113655
  24 H :    0.111752
  25 H :    0.119578
  26 H :    0.118812
  27 H :    0.105821
  28 H :    0.113785
  29 H :    0.115881
  30 C :   -0.267931
  31 C :   -0.227742
  32 C :   -0.209953
  33 C :   -0.235958
  34 C :   -0.189346
  35 H :    0.126730
  36 H :    0.124621
  37 H :    0.110676
  38 H :    0.100029
  39 H :    0.118749
  40 H :    0.084640
  41 H :    0.112882
  42 H :    0.119764
  43 H :    0.113516
  44 H :    0.112625
  45 C :   -0.202754
  46 C :   -0.189511
  47 C :   -0.234528
  48 C :   -0.212359
  49 C :   -0.257227
  50 H :    0.112318
  51 H :    0.118269
  52 H :    0.115218
  53 H :    0.073269
  54 H :    0.106948
  55 H :    0.114554
  56 H :    0.120766
  57 H :    0.109378
  58 H :    0.112080
  59 H :    0.114080
  60 C :   -0.215080
  61 C :   -0.201122
  62 C :   -0.250230
  63 C :   -0.181075
  64 C :   -0.242422
  65 H :    0.110521
  66 H :    0.117388
  67 H :    0.105381
  68 H :    0.111866
  69 H :    0.112021
  70 H :    0.105987
  71 H :    0.110813
  72 H :    0.087368
  73 H :    0.114903
  74 H :    0.112529
  75 C :   -0.189553
  76 C :   -0.203575
  77 C :   -0.233605
  78 C :   -0.212665
  79 C :   -0.239143
  80 H :    0.087000
  81 H :    0.113843
  82 H :    0.112731
  83 H :    0.089984
  84 H :    0.115022
  85 H :    0.114717
  86 H :    0.109136
  87 H :    0.110533
  88 H :    0.112179
  89 H :    0.111928
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.281890
   1 C :   -0.273475
   2 C :   -0.256445
   3 C :   -0.259832
   4 C :   -0.266785
   5 H :    0.130275
   6 H :    0.129250
   7 H :    0.138878
   8 H :    0.136051
   9 H :    0.131527
  10 H :    0.124200
  11 H :    0.134981
  12 H :    0.129209
  13 H :    0.131201
  14 H :    0.136345
  15 C :   -0.260792
  16 C :   -0.265381
  17 C :   -0.270198
  18 C :   -0.261792
  19 C :   -0.256275
  20 H :    0.136103
  21 H :    0.134061
  22 H :    0.122175
  23 H :    0.128365
  24 H :    0.129447
  25 H :    0.124241
  26 H :    0.126592
  27 H :    0.130189
  28 H :    0.136026
  29 H :    0.138008
  30 C :   -0.262755
  31 C :   -0.246949
  32 C :   -0.258695
  33 C :   -0.286610
  34 C :   -0.271419
  35 H :    0.130503
  36 H :    0.137284
  37 H :    0.133302
  38 H :    0.121367
  39 H :    0.135844
  40 H :    0.125851
  41 H :    0.138957
  42 H :    0.133746
  43 H :    0.136476
  44 H :    0.143736
  45 C :   -0.262779
  46 C :   -0.270157
  47 C :   -0.259595
  48 C :   -0.252992
  49 C :   -0.259259
  50 H :    0.133563
  51 H :    0.134767
  52 H :    0.127832
  53 H :    0.126439
  54 H :    0.132032
  55 H :    0.127768
  56 H :    0.118565
  57 H :    0.130689
  58 H :    0.138125
  59 H :    0.135071
  60 C :   -0.242165
  61 C :   -0.253105
  62 C :   -0.279613
  63 C :   -0.292050
  64 C :   -0.271607
  65 H :    0.129336
  66 H :    0.120621
  67 H :    0.130287
  68 H :    0.131838
  69 H :    0.136045
  70 H :    0.132559
  71 H :    0.143492
  72 H :    0.147610
  73 H :    0.135691
  74 H :    0.138097
  75 C :   -0.266657
  76 C :   -0.264955
  77 C :   -0.271141
  78 C :   -0.262795
  79 C :   -0.266869
  80 H :    0.138523
  81 H :    0.133968
  82 H :    0.131030
  83 H :    0.130518
  84 H :    0.137034
  85 H :    0.139039
  86 H :    0.132085
  87 H :    0.125321
  88 H :    0.134734
  89 H :    0.138165

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.754350  s :     2.754350
      pz      :     1.002068  p :     3.023659
      px      :     1.008924
      py      :     1.012667
      dz2     :     0.095864  d :     0.450713
      dxz     :     0.116633
      dyz     :     0.078358
      dx2y2   :     0.077994
      dxy     :     0.081864
      f0      :     0.008939  f :     0.053168
      f+1     :     0.010223
      f-1     :     0.008337
      f+2     :     0.005039
      f-2     :     0.007297
      f+3     :     0.004964
      f-3     :     0.008370
  1 C s       :     2.767413  s :     2.767413
      pz      :     0.997046  p :     3.025432
      px      :     1.012542
      py      :     1.015844
      dz2     :     0.108337  d :     0.430454
      dxz     :     0.081369
      dyz     :     0.059791
      dx2y2   :     0.076851
      dxy     :     0.104106
      f0      :     0.006465  f :     0.050176
      f+1     :     0.007771
      f-1     :     0.007035
      f+2     :     0.009123
      f-2     :     0.004960
      f+3     :     0.009182
      f-3     :     0.005640
  2 C s       :     2.779214  s :     2.779214
      pz      :     0.994402  p :     3.027693
      px      :     1.005431
      py      :     1.027860
      dz2     :     0.095123  d :     0.404363
      dxz     :     0.097052
      dyz     :     0.073973
      dx2y2   :     0.082411
      dxy     :     0.055804
      f0      :     0.009199  f :     0.045174
      f+1     :     0.006313
      f-1     :     0.005470
      f+2     :     0.007229
      f-2     :     0.008290
      f+3     :     0.002858
      f-3     :     0.005815
  3 C s       :     2.787772  s :     2.787772
      pz      :     0.994433  p :     3.020061
      px      :     1.002105
      py      :     1.023523
      dz2     :     0.068984  d :     0.406467
      dxz     :     0.105416
      dyz     :     0.078449
      dx2y2   :     0.079499
      dxy     :     0.074118
      f0      :     0.006402  f :     0.045532
      f+1     :     0.008934
      f-1     :     0.004578
      f+2     :     0.005021
      f-2     :     0.008460
      f+3     :     0.008046
      f-3     :     0.004091
  4 C s       :     2.761748  s :     2.761748
      pz      :     1.009417  p :     3.027710
      px      :     1.005462
      py      :     1.012832
      dz2     :     0.100705  d :     0.426587
      dxz     :     0.082746
      dyz     :     0.096823
      dx2y2   :     0.070588
      dxy     :     0.075726
      f0      :     0.008582  f :     0.050740
      f+1     :     0.012101
      f-1     :     0.007497
      f+2     :     0.006916
      f-2     :     0.004034
      f+3     :     0.004744
      f-3     :     0.006866
  5 H s       :     0.803333  s :     0.803333
      pz      :     0.019873  p :     0.066391
      px      :     0.023691
      py      :     0.022827
  6 H s       :     0.799704  s :     0.799704
      pz      :     0.017558  p :     0.071046
      px      :     0.017267
      py      :     0.036221
  7 H s       :     0.794330  s :     0.794330
      pz      :     0.015034  p :     0.066792
      px      :     0.020559
      py      :     0.031199
  8 H s       :     0.799546  s :     0.799546
      pz      :     0.033653  p :     0.064403
      px      :     0.014092
      py      :     0.016658
  9 H s       :     0.802357  s :     0.802357
      pz      :     0.017887  p :     0.066116
      px      :     0.029955
      py      :     0.018274
 10 H s       :     0.805763  s :     0.805763
      pz      :     0.016649  p :     0.070036
      px      :     0.016407
      py      :     0.036980
 11 H s       :     0.803706  s :     0.803706
      pz      :     0.024773  p :     0.061314
      px      :     0.018552
      py      :     0.017989
 12 H s       :     0.807020  s :     0.807020
      pz      :     0.017065  p :     0.063771
      px      :     0.015671
      py      :     0.031036
 13 H s       :     0.799767  s :     0.799767
      pz      :     0.020468  p :     0.069032
      px      :     0.015386
      py      :     0.033179
 14 H s       :     0.795551  s :     0.795551
      pz      :     0.016360  p :     0.068105
      px      :     0.029311
      py      :     0.022433
 15 C s       :     2.806776  s :     2.806776
      pz      :     1.001568  p :     3.026723
      px      :     0.994660
      py      :     1.030494
      dz2     :     0.096426  d :     0.385333
      dxz     :     0.090204
      dyz     :     0.061688
      dx2y2   :     0.050156
      dxy     :     0.086859
      f0      :     0.006751  f :     0.041960
      f+1     :     0.009802
      f-1     :     0.007594
      f+2     :     0.004427
      f-2     :     0.004538
      f+3     :     0.005128
      f-3     :     0.003720
 16 C s       :     2.780993  s :     2.780993
      pz      :     0.997882  p :     3.036466
      px      :     0.996334
      py      :     1.042250
      dz2     :     0.086746  d :     0.403674
      dxz     :     0.100929
      dyz     :     0.076957
      dx2y2   :     0.055474
      dxy     :     0.083567
      f0      :     0.008353  f :     0.044248
      f+1     :     0.008921
      f-1     :     0.005421
      f+2     :     0.004954
      f-2     :     0.006143
      f+3     :     0.005738
      f-3     :     0.004719
 17 C s       :     2.762801  s :     2.762801
      pz      :     1.013747  p :     3.038683
      px      :     0.991901
      py      :     1.033035
      dz2     :     0.070037  d :     0.421057
      dxz     :     0.101606
      dyz     :     0.096614
      dx2y2   :     0.079073
      dxy     :     0.073727
      f0      :     0.010319  f :     0.047657
      f+1     :     0.008119
      f-1     :     0.003057
      f+2     :     0.007243
      f-2     :     0.007157
      f+3     :     0.004864
      f-3     :     0.006898
 18 C s       :     2.777607  s :     2.777607
      pz      :     0.996123  p :     3.027188
      px      :     1.003053
      py      :     1.028013
      dz2     :     0.111512  d :     0.410360
      dxz     :     0.095895
      dyz     :     0.066692
      dx2y2   :     0.055384
      dxy     :     0.080877
      f0      :     0.007154  f :     0.046637
      f+1     :     0.008496
      f-1     :     0.009055
      f+2     :     0.008374
      f-2     :     0.006208
      f+3     :     0.003290
      f-3     :     0.004059
 19 C s       :     2.812043  s :     2.812043
      pz      :     1.003596  p :     3.021005
      px      :     0.989849
      py      :     1.027560
      dz2     :     0.058352  d :     0.382279
      dxz     :     0.092472
      dyz     :     0.088070
      dx2y2   :     0.084085
      dxy     :     0.059300
      f0      :     0.007430  f :     0.040949
      f+1     :     0.009059
      f-1     :     0.001870
      f+2     :     0.006311
      f-2     :     0.005106
      f+3     :     0.004577
      f-3     :     0.006596
 20 H s       :     0.803817  s :     0.803817
      pz      :     0.014708  p :     0.060079
      px      :     0.021779
      py      :     0.023592
 21 H s       :     0.804215  s :     0.804215
      pz      :     0.013546  p :     0.061724
      px      :     0.016230
      py      :     0.031949
 22 H s       :     0.809702  s :     0.809702
      pz      :     0.020494  p :     0.068122
      px      :     0.020590
      py      :     0.027038
 23 H s       :     0.802966  s :     0.802966
      pz      :     0.017307  p :     0.068669
      px      :     0.018629
      py      :     0.032733
 24 H s       :     0.803813  s :     0.803813
      pz      :     0.020851  p :     0.066740
      px      :     0.016418
      py      :     0.029470
 25 H s       :     0.799365  s :     0.799365
      pz      :     0.024471  p :     0.076394
      px      :     0.019634
      py      :     0.032290
 26 H s       :     0.804443  s :     0.804443
      pz      :     0.015452  p :     0.068964
      px      :     0.029418
      py      :     0.024094
 27 H s       :     0.803467  s :     0.803467
      pz      :     0.015045  p :     0.066344
      px      :     0.016442
      py      :     0.034858
 28 H s       :     0.801947  s :     0.801947
      pz      :     0.017811  p :     0.062027
      px      :     0.014620
      py      :     0.029596
 29 H s       :     0.803960  s :     0.803960
      pz      :     0.020311  p :     0.058031
      px      :     0.011496
      py      :     0.026224
 30 C s       :     2.800450  s :     2.800450
      pz      :     1.021020  p :     3.029130
      px      :     1.011096
      py      :     0.997014
      dz2     :     0.102996  d :     0.390903
      dxz     :     0.032227
      dyz     :     0.070449
      dx2y2   :     0.105329
      dxy     :     0.079903
      f0      :     0.005615  f :     0.042272
      f+1     :     0.003157
      f-1     :     0.004943
      f+2     :     0.005975
      f-2     :     0.008505
      f+3     :     0.006994
      f-3     :     0.007082
 31 C s       :     2.783107  s :     2.783107
      pz      :     1.015399  p :     3.033226
      px      :     1.021880
      py      :     0.995948
      dz2     :     0.060893  d :     0.389223
      dxz     :     0.081305
      dyz     :     0.092883
      dx2y2   :     0.057210
      dxy     :     0.096931
      f0      :     0.006455  f :     0.041392
      f+1     :     0.004906
      f-1     :     0.005628
      f+2     :     0.005224
      f-2     :     0.007093
      f+3     :     0.006011
      f-3     :     0.006075
 32 C s       :     2.788728  s :     2.788728
      pz      :     1.003903  p :     3.030362
      px      :     1.014477
      py      :     1.011982
      dz2     :     0.103849  d :     0.395303
      dxz     :     0.047254
      dyz     :     0.078303
      dx2y2   :     0.075992
      dxy     :     0.089903
      f0      :     0.005757  f :     0.044302
      f+1     :     0.004918
      f-1     :     0.005652
      f+2     :     0.008813
      f-2     :     0.005477
      f+3     :     0.005835
      f-3     :     0.007850
 33 C s       :     2.772766  s :     2.772766
      pz      :     1.012634  p :     3.024822
      px      :     1.013681
      py      :     0.998508
      dz2     :     0.073162  d :     0.440733
      dxz     :     0.069751
      dyz     :     0.107414
      dx2y2   :     0.102036
      dxy     :     0.088370
      f0      :     0.005179  f :     0.048289
      f+1     :     0.005152
      f-1     :     0.008871
      f+2     :     0.008105
      f-2     :     0.005199
      f+3     :     0.009603
      f-3     :     0.006181
 34 C s       :     2.788662  s :     2.788662
      pz      :     1.012443  p :     3.018154
      px      :     1.005361
      py      :     1.000349
      dz2     :     0.065990  d :     0.417920
      dxz     :     0.087787
      dyz     :     0.087424
      dx2y2   :     0.068398
      dxy     :     0.108322
      f0      :     0.005411  f :     0.046683
      f+1     :     0.007363
      f-1     :     0.005938
      f+2     :     0.005434
      f-2     :     0.007159
      f+3     :     0.007238
      f-3     :     0.008141
 35 H s       :     0.805594  s :     0.805594
      pz      :     0.036837  p :     0.063902
      px      :     0.013823
      py      :     0.013242
 36 H s       :     0.804626  s :     0.804626
      pz      :     0.013062  p :     0.058090
      px      :     0.033356
      py      :     0.011672
 37 H s       :     0.797550  s :     0.797550
      pz      :     0.020405  p :     0.069148
      px      :     0.024477
      py      :     0.024266
 38 H s       :     0.803894  s :     0.803894
      pz      :     0.025581  p :     0.074739
      px      :     0.023990
      py      :     0.025168
 39 H s       :     0.804328  s :     0.804328
      pz      :     0.033815  p :     0.059828
      px      :     0.012933
      py      :     0.013080
 40 H s       :     0.803386  s :     0.803386
      pz      :     0.017191  p :     0.070762
      px      :     0.032959
      py      :     0.020612
 41 H s       :     0.800802  s :     0.800802
      pz      :     0.028680  p :     0.060240
      px      :     0.013225
      py      :     0.018335
 42 H s       :     0.798566  s :     0.798566
      pz      :     0.020113  p :     0.067688
      px      :     0.031888
      py      :     0.015686
 43 H s       :     0.801033  s :     0.801033
      pz      :     0.017257  p :     0.062491
      px      :     0.023889
      py      :     0.021345
 44 H s       :     0.799276  s :     0.799276
      pz      :     0.023642  p :     0.056989
      px      :     0.017211
      py      :     0.016135
 45 C s       :     2.780639  s :     2.780639
      pz      :     0.996945  p :     3.027516
      px      :     1.024532
      py      :     1.006039
      dz2     :     0.094488  d :     0.408921
      dxz     :     0.060413
      dyz     :     0.097586
      dx2y2   :     0.061865
      dxy     :     0.094568
      f0      :     0.007518  f :     0.045703
      f+1     :     0.006491
      f-1     :     0.009358
      f+2     :     0.004525
      f-2     :     0.006023
      f+3     :     0.006296
      f-3     :     0.005491
 46 C s       :     2.765246  s :     2.765246
      pz      :     1.002977  p :     3.032783
      px      :     1.027263
      py      :     1.002543
      dz2     :     0.113326  d :     0.424968
      dxz     :     0.041461
      dyz     :     0.088517
      dx2y2   :     0.091483
      dxy     :     0.090179
      f0      :     0.005760  f :     0.047159
      f+1     :     0.005621
      f-1     :     0.008059
      f+2     :     0.007909
      f-2     :     0.005316
      f+3     :     0.006868
      f-3     :     0.007626
 47 C s       :     2.782972  s :     2.782972
      pz      :     1.000596  p :     3.022962
      px      :     1.022606
      py      :     0.999761
      dz2     :     0.091861  d :     0.408470
      dxz     :     0.080693
      dyz     :     0.090718
      dx2y2   :     0.060072
      dxy     :     0.085125
      f0      :     0.009455  f :     0.045191
      f+1     :     0.004114
      f-1     :     0.006958
      f+2     :     0.009129
      f-2     :     0.006124
      f+3     :     0.005277
      f-3     :     0.004133
 48 C s       :     2.779209  s :     2.779209
      pz      :     1.013938  p :     3.036343
      px      :     1.031767
      py      :     0.990638
      dz2     :     0.076513  d :     0.393475
      dxz     :     0.054243
      dyz     :     0.099645
      dx2y2   :     0.095276
      dxy     :     0.067798
      f0      :     0.005703  f :     0.043966
      f+1     :     0.005660
      f-1     :     0.007418
      f+2     :     0.004568
      f-2     :     0.009021
      f+3     :     0.005810
      f-3     :     0.005785
 49 C s       :     2.810597  s :     2.810597
      pz      :     0.993417  p :     3.014917
      px      :     1.021111
      py      :     1.000388
      dz2     :     0.080538  d :     0.392720
      dxz     :     0.098322
      dyz     :     0.085267
      dx2y2   :     0.050536
      dxy     :     0.078056
      f0      :     0.006976  f :     0.041025
      f+1     :     0.004995
      f-1     :     0.008119
      f+2     :     0.006238
      f-2     :     0.004869
      f+3     :     0.004070
      f-3     :     0.005758
 50 H s       :     0.800192  s :     0.800192
      pz      :     0.014619  p :     0.066245
      px      :     0.034613
      py      :     0.017013
 51 H s       :     0.802472  s :     0.802472
      pz      :     0.018764  p :     0.062761
      px      :     0.021752
      py      :     0.022245
 52 H s       :     0.802855  s :     0.802855
      pz      :     0.036017  p :     0.069313
      px      :     0.018070
      py      :     0.015226
 53 H s       :     0.802133  s :     0.802133
      pz      :     0.017250  p :     0.071428
      px      :     0.035304
      py      :     0.018875
 54 H s       :     0.803229  s :     0.803229
      pz      :     0.019237  p :     0.064738
      px      :     0.029364
      py      :     0.016138
 55 H s       :     0.806753  s :     0.806753
      pz      :     0.014604  p :     0.065479
      px      :     0.021722
      py      :     0.029153
 56 H s       :     0.808427  s :     0.808427
      pz      :     0.017741  p :     0.073008
      px      :     0.038640
      py      :     0.016627
 57 H s       :     0.799749  s :     0.799749
      pz      :     0.028311  p :     0.069562
      px      :     0.019280
      py      :     0.021971
 58 H s       :     0.802845  s :     0.802845
      pz      :     0.013962  p :     0.059030
      px      :     0.023534
      py      :     0.021534
 59 H s       :     0.805674  s :     0.805674
      pz      :     0.021979  p :     0.059255
      px      :     0.024261
      py      :     0.013016
 60 C s       :     2.781018  s :     2.781018
      pz      :     1.027316  p :     3.031623
      px      :     0.996685
      py      :     1.007622
      dz2     :     0.097895  d :     0.386456
      dxz     :     0.062071
      dyz     :     0.043129
      dx2y2   :     0.084915
      dxy     :     0.098446
      f0      :     0.005505  f :     0.043067
      f+1     :     0.004238
      f-1     :     0.004091
      f+2     :     0.008175
      f-2     :     0.006096
      f+3     :     0.007662
      f-3     :     0.007300
 61 C s       :     2.780743  s :     2.780743
      pz      :     1.020886  p :     3.020585
      px      :     0.988543
      py      :     1.011156
      dz2     :     0.056021  d :     0.406006
      dxz     :     0.095133
      dyz     :     0.078891
      dx2y2   :     0.099774
      dxy     :     0.076187
      f0      :     0.004187  f :     0.045770
      f+1     :     0.006987
      f-1     :     0.006766
      f+2     :     0.007324
      f-2     :     0.004195
      f+3     :     0.007612
      f-3     :     0.008699
 62 C s       :     2.766788  s :     2.766788
      pz      :     1.009005  p :     3.016814
      px      :     1.000225
      py      :     1.007584
      dz2     :     0.078831  d :     0.445146
      dxz     :     0.080297
      dyz     :     0.082901
      dx2y2   :     0.102928
      dxy     :     0.100189
      f0      :     0.005032  f :     0.050865
      f+1     :     0.004109
      f-1     :     0.007566
      f+2     :     0.005926
      f-2     :     0.009937
      f+3     :     0.009297
      f-3     :     0.008999
 63 C s       :     2.760578  s :     2.760578
      pz      :     0.999913  p :     3.025791
      px      :     1.020745
      py      :     1.005133
      dz2     :     0.070623  d :     0.451925
      dxz     :     0.075918
      dyz     :     0.092538
      dx2y2   :     0.109802
      dxy     :     0.103043
      f0      :     0.007180  f :     0.053755
      f+1     :     0.005814
      f-1     :     0.004315
      f+2     :     0.006442
      f-2     :     0.008368
      f+3     :     0.013037
      f-3     :     0.008598
 64 C s       :     2.778674  s :     2.778674
      pz      :     1.014782  p :     3.014818
      px      :     1.001123
      py      :     0.998914
      dz2     :     0.053943  d :     0.430398
      dxz     :     0.104954
      dyz     :     0.080744
      dx2y2   :     0.087057
      dxy     :     0.103701
      f0      :     0.004026  f :     0.047716
      f+1     :     0.006743
      f-1     :     0.007647
      f+2     :     0.004678
      f-2     :     0.006963
      f+3     :     0.009748
      f-3     :     0.007911
 65 H s       :     0.804096  s :     0.804096
      pz      :     0.036465  p :     0.066569
      px      :     0.014906
      py      :     0.015198
 66 H s       :     0.806552  s :     0.806552
      pz      :     0.018728  p :     0.072827
      px      :     0.022069
      py      :     0.032030
 67 H s       :     0.800906  s :     0.800906
      pz      :     0.024040  p :     0.068807
      px      :     0.015719
      py      :     0.029048
 68 H s       :     0.803969  s :     0.803969
      pz      :     0.026620  p :     0.064193
      px      :     0.023363
      py      :     0.014211
 69 H s       :     0.802931  s :     0.802931
      pz      :     0.030462  p :     0.061025
      px      :     0.015523
      py      :     0.015040
 70 H s       :     0.799862  s :     0.799862
      pz      :     0.020203  p :     0.067579
      px      :     0.028559
      py      :     0.018817
 71 H s       :     0.791411  s :     0.791411
      pz      :     0.034442  p :     0.065097
      px      :     0.015134
      py      :     0.015522
 72 H s       :     0.792701  s :     0.792701
      pz      :     0.021197  p :     0.059689
      px      :     0.013359
      py      :     0.025132
 73 H s       :     0.798569  s :     0.798569
      pz      :     0.028869  p :     0.065741
      px      :     0.021317
      py      :     0.015555
 74 H s       :     0.803287  s :     0.803287
      pz      :     0.019788  p :     0.058616
      px      :     0.020284
      py      :     0.018544
 75 C s       :     2.779466  s :     2.779466
      pz      :     1.006540  p :     3.021659
      px      :     1.001779
      py      :     1.013341
      dz2     :     0.075747  d :     0.417877
      dxz     :     0.082436
      dyz     :     0.101179
      dx2y2   :     0.100351
      dxy     :     0.058164
      f0      :     0.008831  f :     0.047655
      f+1     :     0.005700
      f-1     :     0.005759
      f+2     :     0.007323
      f-2     :     0.007318
      f+3     :     0.005864
      f-3     :     0.006859
 76 C s       :     2.774535  s :     2.774535
      pz      :     1.008616  p :     3.027574
      px      :     1.003782
      py      :     1.015176
      dz2     :     0.087518  d :     0.416004
      dxz     :     0.102590
      dyz     :     0.054650
      dx2y2   :     0.098925
      dxy     :     0.072321
      f0      :     0.005189  f :     0.046842
      f+1     :     0.007850
      f-1     :     0.006148
      f+2     :     0.004672
      f-2     :     0.009635
      f+3     :     0.007102
      f-3     :     0.006247
 77 C s       :     2.781910  s :     2.781910
      pz      :     1.006927  p :     3.018378
      px      :     0.996277
      py      :     1.015175
      dz2     :     0.075624  d :     0.423825
      dxz     :     0.093469
      dyz     :     0.079554
      dx2y2   :     0.071646
      dxy     :     0.103532
      f0      :     0.005489  f :     0.047028
      f+1     :     0.006916
      f-1     :     0.006911
      f+2     :     0.005527
      f-2     :     0.007624
      f+3     :     0.006965
      f-3     :     0.007597
 78 C s       :     2.769228  s :     2.769228
      pz      :     1.010823  p :     3.027033
      px      :     1.000905
      py      :     1.015306
      dz2     :     0.073199  d :     0.418980
      dxz     :     0.109128
      dyz     :     0.068318
      dx2y2   :     0.103170
      dxy     :     0.065166
      f0      :     0.005709  f :     0.047553
      f+1     :     0.008945
      f-1     :     0.005418
      f+2     :     0.007173
      f-2     :     0.005856
      f+3     :     0.006158
      f-3     :     0.008295
 79 C s       :     2.779529  s :     2.779529
      pz      :     1.010472  p :     3.018575
      px      :     0.995486
      py      :     1.012616
      dz2     :     0.109839  d :     0.420516
      dxz     :     0.060596
      dyz     :     0.055569
      dx2y2   :     0.080249
      dxy     :     0.114263
      f0      :     0.005003  f :     0.048250
      f+1     :     0.005587
      f-1     :     0.006278
      f+2     :     0.009306
      f-2     :     0.007348
      f+3     :     0.007674
      f-3     :     0.007053
 80 H s       :     0.796728  s :     0.796728
      pz      :     0.018674  p :     0.064750
      px      :     0.030636
      py      :     0.015440
 81 H s       :     0.802215  s :     0.802215
      pz      :     0.019680  p :     0.063817
      px      :     0.013942
      py      :     0.030194
 82 H s       :     0.801927  s :     0.801927
      pz      :     0.015146  p :     0.067042
      px      :     0.015418
      py      :     0.036478
 83 H s       :     0.800654  s :     0.800654
      pz      :     0.031100  p :     0.068829
      px      :     0.019268
      py      :     0.018461
 84 H s       :     0.802025  s :     0.802025
      pz      :     0.016221  p :     0.060942
      px      :     0.025255
      py      :     0.019466
 85 H s       :     0.801524  s :     0.801524
      pz      :     0.027544  p :     0.059437
      px      :     0.015631
      py      :     0.016262
 86 H s       :     0.801293  s :     0.801293
      pz      :     0.028258  p :     0.066623
      px      :     0.023459
      py      :     0.014906
 87 H s       :     0.803911  s :     0.803911
      pz      :     0.018699  p :     0.070768
      px      :     0.016889
      py      :     0.035180
 88 H s       :     0.800661  s :     0.800661
      pz      :     0.035247  p :     0.064605
      px      :     0.014747
      py      :     0.014611
 89 H s       :     0.801412  s :     0.801412
      pz      :     0.013185  p :     0.060424
      px      :     0.023249
      py      :     0.023991


                      *****************************
                      * 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      6.2147     6.0000    -0.2147     3.9689     3.6567     0.3122
  1 C      6.2163     6.0000    -0.2163     3.9905     3.6748     0.3157
  2 C      6.2128     6.0000    -0.2128     3.9811     3.6633     0.3177
  3 C      6.2517     6.0000    -0.2517     3.9686     3.6446     0.3240
  4 C      6.1892     6.0000    -0.1892     3.9967     3.6876     0.3091
  5 H      0.8976     1.0000     0.1024     0.9764     0.9257     0.0508
  6 H      0.8969     1.0000     0.1031     0.9793     0.9307     0.0486
  7 H      0.8974     1.0000     0.1026     0.9783     0.9277     0.0506
  8 H      0.8847     1.0000     0.1153     0.9943     0.9435     0.0507
  9 H      0.8897     1.0000     0.1103     0.9762     0.9263     0.0499
 10 H      0.8810     1.0000     0.1190     0.9824     0.9330     0.0494
 11 H      0.8893     1.0000     0.1107     0.9749     0.9223     0.0526
 12 H      0.8830     1.0000     0.1170     0.9802     0.9286     0.0516
 13 H      0.8900     1.0000     0.1100     0.9810     0.9324     0.0486
 14 H      0.9015     1.0000     0.0985     0.9854     0.9342     0.0512
 15 C      6.2278     6.0000    -0.2278     3.9880     3.6623     0.3257
 16 C      6.2377     6.0000    -0.2377     3.9600     3.6377     0.3223
 17 C      6.2247     6.0000    -0.2247     3.9504     3.6363     0.3142
 18 C      6.2134     6.0000    -0.2134     3.9865     3.6709     0.3156
 19 C      6.2298     6.0000    -0.2298     3.9835     3.6564     0.3271
 20 H      0.8833     1.0000     0.1167     0.9768     0.9237     0.0531
 21 H      0.8836     1.0000     0.1164     0.9764     0.9243     0.0521
 22 H      0.8942     1.0000     0.1058     0.9826     0.9316     0.0510
 23 H      0.8863     1.0000     0.1137     0.9836     0.9323     0.0513
 24 H      0.8882     1.0000     0.1118     0.9764     0.9262     0.0502
 25 H      0.8804     1.0000     0.1196     0.9709     0.9230     0.0479
 26 H      0.8812     1.0000     0.1188     0.9763     0.9279     0.0485
 27 H      0.8942     1.0000     0.1058     0.9800     0.9291     0.0509
 28 H      0.8862     1.0000     0.1138     0.9777     0.9252     0.0525
 29 H      0.8841     1.0000     0.1159     0.9768     0.9231     0.0536
 30 C      6.2679     6.0000    -0.2679     4.0126     3.6830     0.3296
 31 C      6.2277     6.0000    -0.2277     4.0064     3.6825     0.3239
 32 C      6.2100     6.0000    -0.2100     3.9923     3.6654     0.3269
 33 C      6.2360     6.0000    -0.2360     3.9969     3.6772     0.3197
 34 C      6.1893     6.0000    -0.1893     3.9799     3.6619     0.3180
 35 H      0.8733     1.0000     0.1267     0.9731     0.9213     0.0519
 36 H      0.8754     1.0000     0.1246     0.9704     0.9171     0.0533
 37 H      0.8893     1.0000     0.1107     0.9807     0.9292     0.0515
 38 H      0.9000     1.0000     0.1000     0.9792     0.9287     0.0506
 39 H      0.8813     1.0000     0.1187     0.9761     0.9229     0.0532
 40 H      0.9154     1.0000     0.0846     0.9859     0.9325     0.0534
 41 H      0.8871     1.0000     0.1129     0.9747     0.9219     0.0528
 42 H      0.8802     1.0000     0.1198     0.9762     0.9253     0.0509
 43 H      0.8865     1.0000     0.1135     0.9757     0.9241     0.0516
 44 H      0.8874     1.0000     0.1126     0.9760     0.9220     0.0540
 45 C      6.2028     6.0000    -0.2028     4.0124     3.6980     0.3145
 46 C      6.1895     6.0000    -0.1895     3.9777     3.6664     0.3113
 47 C      6.2345     6.0000    -0.2345     3.9807     3.6607     0.3200
 48 C      6.2124     6.0000    -0.2124     3.9968     3.6813     0.3155
 49 C      6.2572     6.0000    -0.2572     3.9845     3.6520     0.3326
 50 H      0.8877     1.0000     0.1123     0.9822     0.9314     0.0508
 51 H      0.8817     1.0000     0.1183     0.9753     0.9244     0.0509
 52 H      0.8848     1.0000     0.1152     0.9787     0.9289     0.0498
 53 H      0.9267     1.0000     0.0733     0.9938     0.9397     0.0541
 54 H      0.8931     1.0000     0.1069     0.9781     0.9260     0.0521
 55 H      0.8854     1.0000     0.1146     0.9796     0.9287     0.0509
 56 H      0.8792     1.0000     0.1208     0.9766     0.9294     0.0473
 57 H      0.8906     1.0000     0.1094     0.9772     0.9268     0.0504
 58 H      0.8879     1.0000     0.1121     0.9745     0.9194     0.0550
 59 H      0.8859     1.0000     0.1141     0.9777     0.9227     0.0550
 60 C      6.2151     6.0000    -0.2151     4.0061     3.6916     0.3145
 61 C      6.2011     6.0000    -0.2011     3.9696     3.6555     0.3141
 62 C      6.2502     6.0000    -0.2502     4.0070     3.6910     0.3160
 63 C      6.1811     6.0000    -0.1811     3.9664     3.6575     0.3090
 64 C      6.2424     6.0000    -0.2424     3.9874     3.6683     0.3191
 65 H      0.8895     1.0000     0.1105     0.9794     0.9290     0.0504
 66 H      0.8826     1.0000     0.1174     0.9806     0.9328     0.0478
 67 H      0.8946     1.0000     0.1054     0.9807     0.9303     0.0503
 68 H      0.8881     1.0000     0.1119     0.9790     0.9282     0.0508
 69 H      0.8880     1.0000     0.1120     0.9745     0.9224     0.0521
 70 H      0.8940     1.0000     0.1060     0.9769     0.9257     0.0512
 71 H      0.8892     1.0000     0.1108     0.9809     0.9303     0.0505
 72 H      0.9126     1.0000     0.0874     0.9921     0.9388     0.0533
 73 H      0.8851     1.0000     0.1149     0.9752     0.9240     0.0512
 74 H      0.8875     1.0000     0.1125     0.9760     0.9226     0.0534
 75 C      6.1896     6.0000    -0.1896     3.9597     3.6434     0.3163
 76 C      6.2036     6.0000    -0.2036     3.9749     3.6616     0.3133
 77 C      6.2336     6.0000    -0.2336     3.9841     3.6642     0.3199
 78 C      6.2127     6.0000    -0.2127     3.9840     3.6735     0.3105
 79 C      6.2391     6.0000    -0.2391     3.9880     3.6706     0.3175
 80 H      0.9130     1.0000     0.0870     0.9980     0.9447     0.0533
 81 H      0.8862     1.0000     0.1138     0.9774     0.9267     0.0507
 82 H      0.8873     1.0000     0.1127     0.9795     0.9298     0.0497
 83 H      0.9100     1.0000     0.0900     0.9900     0.9380     0.0520
 84 H      0.8850     1.0000     0.1150     0.9735     0.9213     0.0522
 85 H      0.8853     1.0000     0.1147     0.9797     0.9264     0.0533
 86 H      0.8909     1.0000     0.1091     0.9803     0.9304     0.0499
 87 H      0.8895     1.0000     0.1105     0.9821     0.9324     0.0497
 88 H      0.8878     1.0000     0.1122     0.9790     0.9282     0.0508
 89 H      0.8881     1.0000     0.1119     0.9791     0.9267     0.0524

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9007 B(  0-C ,  4-C ) :   0.9183 B(  0-C ,  5-H ) :   0.9354 
B(  0-C ,  6-H ) :   0.9411 B(  1-C ,  2-C ) :   0.9288 B(  1-C ,  7-H ) :   0.9402 
B(  1-C ,  8-H ) :   0.9316 B(  2-C ,  3-C ) :   0.8921 B(  2-C ,  9-H ) :   0.9414 
B(  2-C , 10-H ) :   0.9374 B(  3-C ,  4-C ) :   0.9220 B(  3-C , 11-H ) :   0.9380 
B(  3-C , 12-H ) :   0.9345 B(  4-C , 13-H ) :   0.9360 B(  4-C , 14-H ) :   0.9446 
B( 15-C , 16-C ) :   0.9048 B( 15-C , 19-C ) :   0.9224 B( 15-C , 20-H ) :   0.9330 
B( 15-C , 21-H ) :   0.9338 B( 16-C , 17-C ) :   0.8938 B( 16-C , 22-H ) :   0.9369 
B( 16-C , 23-H ) :   0.9435 B( 17-C , 18-C ) :   0.9059 B( 17-C , 24-H ) :   0.9378 
B( 17-C , 25-H ) :   0.9429 B( 18-C , 19-C ) :   0.9166 B( 18-C , 26-H ) :   0.9342 
B( 18-C , 27-H ) :   0.9478 B( 19-C , 28-H ) :   0.9313 B( 19-C , 29-H ) :   0.9320 
B( 30-C , 31-C ) :   0.9088 B( 30-C , 34-C ) :   0.9266 B( 30-C , 35-H ) :   0.9355 
B( 30-C , 36-H ) :   0.9278 B( 31-C , 32-C ) :   0.9107 B( 31-C , 37-H ) :   0.9382 
B( 31-C , 38-H ) :   0.9468 B( 32-C , 33-C ) :   0.9246 B( 32-C , 39-H ) :   0.9120 
B( 32-C , 40-H ) :   0.9470 B( 33-C , 34-C ) :   0.9230 B( 33-C , 41-H ) :   0.9246 
B( 33-C , 42-H ) :   0.9503 B( 34-C , 43-H ) :   0.9305 B( 34-C , 44-H ) :   0.9329 
B( 45-C , 46-C ) :   0.9313 B( 45-C , 49-C ) :   0.9148 B( 45-C , 50-H ) :   0.9384 
B( 45-C , 51-H ) :   0.9314 B( 46-C , 47-C ) :   0.8983 B( 46-C , 52-H ) :   0.9338 
B( 46-C , 53-H ) :   0.9497 B( 47-C , 48-C ) :   0.9155 B( 47-C , 54-H ) :   0.9350 
B( 47-C , 55-H ) :   0.9425 B( 48-C , 49-C ) :   0.9116 B( 48-C , 56-H ) :   0.9444 
B( 48-C , 57-H ) :   0.9409 B( 49-C , 58-H ) :   0.9329 B( 49-C , 59-H ) :   0.9323 
B( 60-C , 61-C ) :   0.9180 B( 60-C , 64-C ) :   0.9132 B( 60-C , 65-H ) :   0.9386 
B( 60-C , 66-H ) :   0.9437 B( 61-C , 62-C ) :   0.9084 B( 61-C , 67-H ) :   0.9453 
B( 61-C , 68-H ) :   0.9379 B( 62-C , 63-C ) :   0.9264 B( 62-C , 69-H ) :   0.9376 
B( 62-C , 70-H ) :   0.9431 B( 63-C , 64-C ) :   0.9141 B( 63-C , 71-H ) :   0.9364 
B( 63-C , 72-H ) :   0.9282 B( 64-C , 73-H ) :   0.9439 B( 64-C , 74-H ) :   0.9342 
B( 75-C , 76-C ) :   0.9058 B( 75-C , 79-C ) :   0.9135 B( 75-C , 80-H ) :   0.9458 
B( 75-C , 81-H ) :   0.9275 B( 76-C , 77-C ) :   0.9114 B( 76-C , 82-H ) :   0.9353 
B( 76-C , 83-H ) :   0.9471 B( 77-C , 78-C ) :   0.9184 B( 77-C , 84-H ) :   0.9354 
B( 77-C , 85-H ) :   0.9319 B( 78-C , 79-C ) :   0.9092 B( 78-C , 86-H ) :   0.9431 
B( 78-C , 87-H ) :   0.9433 B( 79-C , 88-H ) :   0.9390 B( 79-C , 89-H ) :   0.9402 



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

Total time                : 1815.297 sec
Integral trafo            :   19.482 sec (  1.1%)
FC preparation            :   43.173 sec (  2.4%)
I/O of integrals          :    0.595 sec (  0.0%)
K(i,j) Operators          :  101.113 sec (  5.6%)
T(i,j) pair energies      :    8.803 sec (  0.5%)
V-calculation             :    0.142 sec (  0.0%)
V**(-1/2)                 :    0.901 sec (  0.0%)
Gamma(ia|P)               :   92.760 sec (  5.1%)
Gamma-Trafo               :    6.711 sec (  0.4%)
D(virtual)                :    2.799 sec (  0.2%)
D(internal)               :  233.409 sec ( 12.9%)
W(virtual)                :    5.582 sec (  0.3%)
W(internal)               :  537.043 sec ( 29.6%)
L(virtual)                :   99.111 sec (  5.5%)
L(internal)               :    3.368 sec (  0.2%)
G(D)                      :   24.297 sec (  1.3%)
G(Z)                      :   25.330 sec (  1.4%)
Z-Vector Solution         :   61.678 sec (  3.4%)
3-Index Derivative        :  134.192 sec (  7.4%)
2-Index Derivative        :    1.208 sec (  0.1%)
Separable Gradient (RIJ)  :   27.177 sec (  1.5%)
Separable Gradient (COSX) :  193.187 sec ( 10.6%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.289271851 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.00058436  -0.01499136  -0.00085088
  1:   0.01298746  -0.00304072  -0.00409702
  2:  -0.01044402  -0.00113006  -0.01448385
  3:   0.02031598   0.00741639  -0.01043678
  4:   0.00498427  -0.01788043   0.00563765
  5:  -0.00452932   0.00269980   0.01055919
  6:  -0.01794089   0.02313529   0.01178917
  7:   0.00813407   0.00600567   0.01167101
  8:   0.01205506  -0.00049779  -0.00756316
  9:   0.00717694  -0.00231468   0.00886345
 10:   0.00391398  -0.01324166   0.00484756
 11:  -0.01304113  -0.00592799   0.00835719
 12:   0.00524549   0.00436635   0.00996036
 13:  -0.01034230   0.00848477  -0.01584978
 14:  -0.01792102   0.00676699  -0.01811628
 15:  -0.00030656   0.00933770  -0.00936210
 16:   0.00875849   0.01108364   0.00590982
 17:  -0.01386208  -0.03060450   0.01208035
 18:  -0.03275798   0.00499441   0.01928879
 19:   0.00203102  -0.00201068   0.00962737
 20:   0.01698987  -0.01783294  -0.00059835
 21:   0.01177761   0.01611285   0.00742314
 22:   0.00437479  -0.00704295  -0.00515443
 23:  -0.00459273   0.00869636   0.00058310
 24:   0.00181952  -0.00726466  -0.00103779
 25:  -0.00149981   0.03286998  -0.03532702
 26:   0.01015832  -0.00750778   0.00595142
 27:   0.00652265   0.00259328  -0.00121424
 28:  -0.00698278   0.01919623   0.00227724
 29:  -0.00410532  -0.03050539  -0.01126699
 30:   0.01070692   0.00620186   0.00207249
 31:   0.01577717  -0.01318008   0.03558181
 32:   0.01342803  -0.00126560  -0.01277005
 33:  -0.01596453  -0.02545251   0.04036131
 34:   0.00988312  -0.01560799  -0.02090619
 35:  -0.00799180   0.00701181   0.01076626
 36:  -0.03010165   0.00801499   0.00530993
 37:   0.01293048   0.00132061  -0.00158048
 38:  -0.01532477   0.01290064  -0.02730634
 39:   0.00964592  -0.01319525  -0.03074680
 40:  -0.01480198   0.01091892  -0.00109887
 41:   0.00800343   0.00434956  -0.01615166
 42:  -0.00565677   0.00944014   0.00076579
 43:  -0.01592441  -0.00056855  -0.00441749
 44:   0.02450379   0.00830090   0.02028512
 45:  -0.01443335   0.01581107   0.02806462
 46:   0.00353918  -0.00235532   0.00557874
 47:  -0.02163599   0.00780633  -0.02971685
 48:   0.05389437  -0.00429927  -0.02542677
 49:  -0.01715873   0.00621729   0.04677281
 50:   0.00251342   0.00083640  -0.00251359
 51:   0.00236357  -0.01252353   0.00213882
 52:  -0.01551532  -0.00419069  -0.01160433
 53:   0.02581862  -0.00507549   0.00171996
 54:   0.00034126  -0.00135639   0.00518427
 55:  -0.00248205   0.00362794   0.00779954
 56:  -0.02963055   0.00097676  -0.00140165
 57:   0.00438148   0.00459135   0.01966916
 58:   0.02406717  -0.00578169  -0.02134124
 59:  -0.01391690  -0.00537362  -0.02503824
 60:   0.02443856  -0.04392773   0.00315477
 61:  -0.01087378   0.00343513   0.00467944
 62:   0.03803467   0.02599377   0.00091256
 63:   0.01288893  -0.02803538   0.00597163
 64:  -0.04681146   0.00791601   0.01101444
 65:   0.00619012  -0.00280068   0.00487296
 66:  -0.01254630   0.02211441  -0.01413245
 67:   0.00478721   0.01573734  -0.00007054
 68:  -0.01012073   0.00607034  -0.00071271
 69:  -0.01370910  -0.00826659   0.00870720
 70:   0.00719036  -0.01346399  -0.00022578
 71:  -0.01058449  -0.01553938   0.00422857
 72:   0.00102276   0.00754252  -0.01834300
 73:  -0.00445300   0.00785191   0.00180134
 74:   0.01471492   0.01361196  -0.01195572
 75:   0.00154324  -0.01031183   0.01508714
 76:   0.00249349   0.00382506  -0.01637542
 77:  -0.03195010  -0.00023106   0.01354356
 78:   0.00835848  -0.00441401  -0.00615423
 79:   0.00303069   0.00887244  -0.00594854
 80:   0.00381268  -0.01409016  -0.00695648
 81:   0.00687934   0.00961092  -0.00070395
 82:  -0.00345809  -0.00540279   0.00666863
 83:   0.00121737   0.00172782   0.01109935
 84:   0.01729850   0.00169819   0.00441417
 85:   0.01096519  -0.00403830  -0.01874084
 86:  -0.00895486   0.00243101  -0.00081999
 87:  -0.00548639   0.02071898   0.01163400
 88:   0.01174508  -0.00086956   0.00214938
 89:  -0.01709542  -0.00760952  -0.00817023

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.234163
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1574.2 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.289271851086
-------------------------   --------------------


                            ***************************************
                            *     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  = (39.526183, 36.485651 34.507712)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.09796       0.21385      -0.14059
Nuclear contribution   :     -0.10443      -0.32134       0.23297
                        -----------------------------------------
Total Dipole Moment    :     -0.00647      -0.10749       0.09238
                        -----------------------------------------
Magnitude (a.u.)       :      0.14188
Magnitude (Debye)      :      0.36062



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004884     0.002251     0.002120 
Rotational constants in MHz :   146.422268    67.496570    63.556309 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.004222    -0.048644     0.133209 
x,y,z [Debye]:    -0.010732    -0.123642     0.338590 

 

                         *** 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  = (39.526183, 36.485651 34.507712)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.09836       0.21373      -0.14062
Nuclear contribution   :     -0.10443      -0.32134       0.23297
                        -----------------------------------------
Total Dipole Moment    :     -0.00607      -0.10761       0.09235
                        -----------------------------------------
Magnitude (a.u.)       :      0.14193
Magnitude (Debye)      :      0.36075



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004884     0.002251     0.002120 
Rotational constants in MHz :   146.422268    67.496570    63.556309 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.004229    -0.049050     0.133116 
x,y,z [Debye]:    -0.010749    -0.124675     0.338353 

 

                           *** 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  = (39.526183, 36.485651 34.507712)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.09577       0.22475      -0.15834
Nuclear contribution   :     -0.10443      -0.32134       0.23297
                        -----------------------------------------
Total Dipole Moment    :     -0.00866      -0.09658       0.07462
                        -----------------------------------------
Magnitude (a.u.)       :      0.12236
Magnitude (Debye)      :      0.31101



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004884     0.002251     0.002120 
Rotational constants in MHz :   146.422268    67.496570    63.556309 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.010542    -0.040407     0.115014 
x,y,z [Debye]:    -0.026795    -0.102707     0.292341 

 

Timings for individual modules:

Sum of individual times         ...     2087.461 sec (=  34.791 min)
GTO integral calculation        ...        5.814 sec (=   0.097 min)   0.3 %
SCF iterations                  ...      262.796 sec (=   4.380 min)  12.6 %
MP2 module                      ...     1818.851 sec (=  30.314 min)  87.1 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 54 seconds 211 msec
