
                                 *****************
                                 * 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  21.78  20.6  15.91  #1
| 14>   C  20.69  20.8  16.93  #2
| 15>   C  21.32  21.04  18.28  #3
| 16>   C  22.82  20.88  18.08  #4
| 17>   C  23.06  20.31  16.72  #5
| 18>   H  21.9  21.45  15.3  #6
| 19>   H  21.64  19.75  15.21  #7
| 20>   H  20.11  19.93  17.04  #8
| 21>   H  20.03  21.59  16.59  #9
| 22>   H  20.86  20.39  18.92  #10
| 23>   H  21.09  22.03  18.59  #11
| 24>   H  23.31  20.27  18.9  #12
| 25>   H  23.33  21.85  18.16  #13
| 26>   H  23.2  19.23  16.68  #14
| 27>   H  23.92  20.82  16.3  #15
| 28>   C  25.16  26.32  16.05  #16
| 29>   C  25.69  25.28  17  #17
| 30>   C  25.18  23.86  16.53  #18
| 31>   C  24.41  24.15  15.22  #19
| 32>   C  24.18  25.63  15.09  #20
| 33>   H  25.97  26.74  15.52  #21
| 34>   H  24.62  27.05  16.67  #22
| 35>   H  25.15  25.42  17.98  #23
| 36>   H  26.78  25.33  17.12  #24
| 37>   H  24.65  23.3  17.29  #25
| 38>   H  26.06  23.28  16.33  #26
| 39>   H  23.37  23.74  15.32  #27
| 40>   H  24.86  23.77  14.34  #28
| 41>   H  23.09  25.71  15.4  #29
| 42>   H  24.4  25.9  14.04  #30
| 43>   C  24.59  16.21  16.08  #31
| 44>   C  25.38  15.82  14.81  #32
| 45>   C  26.13  14.58  15.16  #33
| 46>   C  25.33  13.82  16.28  #34
| 47>   C  24.35  14.9  16.86  #35
| 48>   H  23.75  16.66  15.63  #36
| 49>   H  25.07  16.95  16.69  #37
| 50>   H  26.01  16.61  14.56  #38
| 51>   H  24.88  15.54  13.92  #39
| 52>   H  27.15  14.81  15.48  #40
| 53>   H  26.08  13.87  14.33  #41
| 54>   H  25.86  13.25  17.04  #42
| 55>   H  24.82  13.02  15.71  #43
| 56>   H  24.6  14.98  17.91  #44
| 57>   H  23.27  14.5  16.77  #45
| 58>   C  22.24  18.03  11.41  #46
| 59>   C  23.15  18.53  12.53  #47
| 60>   C  23.37  20.06  12.2  #48
| 61>   C  22.14  20.54  11.56  #49
| 62>   C  21.48  19.26  10.87  #50
| 63>   H  21.49  17.38  11.82  #51
| 64>   H  22.75  17.49  10.6  #52
| 65>   H  24.05  17.98  12.44  #53
| 66>   H  22.67  18.3  13.53  #54
| 67>   H  24.33  20.29  11.66  #55
| 68>   H  23.37  20.64  13.13  #56
| 69>   H  22.24  21.2  10.71  #57
| 70>   H  21.45  21.02  12.23  #58
| 71>   H  21.67  19.24  9.77  #59
| 72>   H  20.39  19.13  10.96  #60
| 73>   C  29.14  20.79  14.13  #61
| 74>   C  28.04  21.4  15.04  #62
| 75>   C  26.76  20.52  14.96  #63
| 76>   C  27.19  19.29  14.08  #64
| 77>   C  28.77  19.39  13.93  #65
| 78>   H  30.18  20.95  14.38  #66
| 79>   H  29.04  21.29  13.21  #67
| 80>   H  27.83  22.42  14.69  #68
| 81>   H  28.38  21.45  16.09  #69
| 82>   H  25.86  21.08  14.67  #70
| 83>   H  26.57  20.06  15.92  #71
| 84>   H  26.73  19.31  13.14  #72
| 85>   H  26.9  18.42  14.66  #73
| 86>   H  29.12  19.06  12.93  #74
| 87>   H  29.34  18.74  14.61  #75
| 88>   C  22.35  25.88  19.21  #76
| 89>   C  21.69  24.46  19.09  #77
| 90>   C  20.47  24.64  18.19  #78
| 91>   C  20.23  26.17  18.05  #79
| 92>   C  21.6  26.87  18.33  #80
| 93>   H  23.5  25.9  19.07  #81
| 94>   H  22.16  26.16  20.23  #82
| 95>   H  21.43  24.26  20.12  #83
| 96>   H  22.33  23.77  18.56  #84
| 97>   H  19.6  24.22  18.77  #85
| 98>   H  20.59  24.1  17.27  #86
| 99>   H  19.49  26.53  18.73  #87
|100>   H  19.73  26.5  17.12  #88
|101>   H  21.57  27.87  18.74  #89
|102>   H  22.19  27.01  17.47  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     21.780000   20.600000   15.910000
  C     20.690000   20.800000   16.930000
  C     21.320000   21.040000   18.280000
  C     22.820000   20.880000   18.080000
  C     23.060000   20.310000   16.720000
  H     21.900000   21.450000   15.300000
  H     21.640000   19.750000   15.210000
  H     20.110000   19.930000   17.040000
  H     20.030000   21.590000   16.590000
  H     20.860000   20.390000   18.920000
  H     21.090000   22.030000   18.590000
  H     23.310000   20.270000   18.900000
  H     23.330000   21.850000   18.160000
  H     23.200000   19.230000   16.680000
  H     23.920000   20.820000   16.300000
  C     25.160000   26.320000   16.050000
  C     25.690000   25.280000   17.000000
  C     25.180000   23.860000   16.530000
  C     24.410000   24.150000   15.220000
  C     24.180000   25.630000   15.090000
  H     25.970000   26.740000   15.520000
  H     24.620000   27.050000   16.670000
  H     25.150000   25.420000   17.980000
  H     26.780000   25.330000   17.120000
  H     24.650000   23.300000   17.290000
  H     26.060000   23.280000   16.330000
  H     23.370000   23.740000   15.320000
  H     24.860000   23.770000   14.340000
  H     23.090000   25.710000   15.400000
  H     24.400000   25.900000   14.040000
  C     24.590000   16.210000   16.080000
  C     25.380000   15.820000   14.810000
  C     26.130000   14.580000   15.160000
  C     25.330000   13.820000   16.280000
  C     24.350000   14.900000   16.860000
  H     23.750000   16.660000   15.630000
  H     25.070000   16.950000   16.690000
  H     26.010000   16.610000   14.560000
  H     24.880000   15.540000   13.920000
  H     27.150000   14.810000   15.480000
  H     26.080000   13.870000   14.330000
  H     25.860000   13.250000   17.040000
  H     24.820000   13.020000   15.710000
  H     24.600000   14.980000   17.910000
  H     23.270000   14.500000   16.770000
  C     22.240000   18.030000   11.410000
  C     23.150000   18.530000   12.530000
  C     23.370000   20.060000   12.200000
  C     22.140000   20.540000   11.560000
  C     21.480000   19.260000   10.870000
  H     21.490000   17.380000   11.820000
  H     22.750000   17.490000   10.600000
  H     24.050000   17.980000   12.440000
  H     22.670000   18.300000   13.530000
  H     24.330000   20.290000   11.660000
  H     23.370000   20.640000   13.130000
  H     22.240000   21.200000   10.710000
  H     21.450000   21.020000   12.230000
  H     21.670000   19.240000    9.770000
  H     20.390000   19.130000   10.960000
  C     29.140000   20.790000   14.130000
  C     28.040000   21.400000   15.040000
  C     26.760000   20.520000   14.960000
  C     27.190000   19.290000   14.080000
  C     28.770000   19.390000   13.930000
  H     30.180000   20.950000   14.380000
  H     29.040000   21.290000   13.210000
  H     27.830000   22.420000   14.690000
  H     28.380000   21.450000   16.090000
  H     25.860000   21.080000   14.670000
  H     26.570000   20.060000   15.920000
  H     26.730000   19.310000   13.140000
  H     26.900000   18.420000   14.660000
  H     29.120000   19.060000   12.930000
  H     29.340000   18.740000   14.610000
  C     22.350000   25.880000   19.210000
  C     21.690000   24.460000   19.090000
  C     20.470000   24.640000   18.190000
  C     20.230000   26.170000   18.050000
  C     21.600000   26.870000   18.330000
  H     23.500000   25.900000   19.070000
  H     22.160000   26.160000   20.230000
  H     21.430000   24.260000   20.120000
  H     22.330000   23.770000   18.560000
  H     19.600000   24.220000   18.770000
  H     20.590000   24.100000   17.270000
  H     19.490000   26.530000   18.730000
  H     19.730000   26.500000   17.120000
  H     21.570000   27.870000   18.740000
  H     22.190000   27.010000   17.470000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   41.158235   38.928358   30.065543
   1 C     6.0000    0    12.011   39.098434   39.306304   31.993063
   2 C     6.0000    0    12.011   40.288961   39.759838   34.544194
   3 C     6.0000    0    12.011   43.123550   39.457482   34.166249
   4 C     6.0000    0    12.011   43.577085   38.380338   31.596221
   5 H     1.0000    0     1.008   41.385002   40.534626   28.912810
   6 H     1.0000    0     1.008   40.893674   37.322091   28.742734
   7 H     1.0000    0     1.008   38.002393   37.662242   32.200933
   8 H     1.0000    0     1.008   37.851214   40.799187   31.350557
   9 H     1.0000    0     1.008   39.419687   38.531516   35.753618
  10 H     1.0000    0     1.008   39.854324   41.630667   35.130009
  11 H     1.0000    0     1.008   44.049516   38.304749   35.715824
  12 H     1.0000    0     1.008   44.087311   41.290516   34.317427
  13 H     1.0000    0     1.008   43.841646   36.339434   31.520632
  14 H     1.0000    0     1.008   45.202249   39.344098   30.802536
  15 C     6.0000    0    12.011   47.545510   49.737592   30.330104
  16 C     6.0000    0    12.011   48.547064   47.772277   32.125344
  17 C     6.0000    0    12.011   47.583304   45.088866   31.237173
  18 C     6.0000    0    12.011   46.128215   45.636886   28.761632
  19 C     6.0000    0    12.011   45.693578   48.433681   28.515967
  20 H     1.0000    0     1.008   49.076188   50.531277   29.328550
  21 H     1.0000    0     1.008   46.525057   51.117092   31.501735
  22 H     1.0000    0     1.008   47.526612   48.036838   33.977276
  23 H     1.0000    0     1.008   50.606866   47.866763   32.352111
  24 H     1.0000    0     1.008   46.581749   44.030619   32.673365
  25 H     1.0000    0     1.008   49.246263   43.992824   30.859228
  26 H     1.0000    0     1.008   44.162900   44.862098   28.950604
  27 H     1.0000    0     1.008   46.978592   44.918790   27.098673
  28 H     1.0000    0     1.008   43.633776   48.584859   29.101782
  29 H     1.0000    0     1.008   46.109318   48.943907   26.531755
  30 C     6.0000    0    12.011   46.468366   30.632461   30.386796
  31 C     6.0000    0    12.011   47.961249   29.895467   27.986844
  32 C     6.0000    0    12.011   49.378544   27.552207   28.648248
  33 C     6.0000    0    12.011   47.866763   26.116015   30.764741
  34 C     6.0000    0    12.011   46.014831   28.156919   31.860783
  35 H     1.0000    0     1.008   44.880996   31.482837   29.536419
  36 H     1.0000    0     1.008   47.375434   32.030858   31.539529
  37 H     1.0000    0     1.008   49.151777   31.388351   27.514413
  38 H     1.0000    0     1.008   47.016386   29.366344   26.304988
  39 H     1.0000    0     1.008   51.306065   27.986844   29.252961
  40 H     1.0000    0     1.008   49.284058   26.210501   27.079775
  41 H     1.0000    0     1.008   48.868318   25.038871   32.200933
  42 H     1.0000    0     1.008   46.903003   24.604234   29.687598
  43 H     1.0000    0     1.008   46.487263   28.308097   33.844995
  44 H     1.0000    0     1.008   43.973927   27.401029   31.690707
  45 C     6.0000    0    12.011   42.027509   34.071762   21.561775
  46 C     6.0000    0    12.011   43.747160   35.016625   23.678268
  47 C     6.0000    0    12.011   44.162900   37.907906   23.054659
  48 C     6.0000    0    12.011   41.838537   38.814975   21.845234
  49 C     6.0000    0    12.011   40.591317   36.396125   20.541323
  50 H     1.0000    0     1.008   40.610215   32.843440   22.336563
  51 H     1.0000    0     1.008   42.991270   33.051310   20.031097
  52 H     1.0000    0     1.008   45.447914   33.977276   23.508193
  53 H     1.0000    0     1.008   42.840091   34.581988   25.567995
  54 H     1.0000    0     1.008   45.977037   38.342543   22.034207
  55 H     1.0000    0     1.008   44.162900   39.003947   24.812104
  56 H     1.0000    0     1.008   42.027509   40.062194   20.238967
  57 H     1.0000    0     1.008   40.534626   39.722043   23.111351
  58 H     1.0000    0     1.008   40.950365   36.358331   18.462624
  59 H     1.0000    0     1.008   38.531516   36.150461   20.711398
  60 C     6.0000    0    12.011   55.066620   39.287406   26.701830
  61 C     6.0000    0    12.011   52.987921   40.440139   28.421481
  62 C     6.0000    0    12.011   50.569071   38.777180   28.270303
  63 C     6.0000    0    12.011   51.381654   36.452817   26.607344
  64 C     6.0000    0    12.011   54.367421   36.641790   26.323885
  65 H     1.0000    0     1.008   57.031935   39.589763   27.174262
  66 H     1.0000    0     1.008   54.877647   40.232269   24.963282
  67 H     1.0000    0     1.008   52.591078   42.367660   27.760077
  68 H     1.0000    0     1.008   53.630428   40.534626   30.405693
  69 H     1.0000    0     1.008   48.868318   39.835427   27.722282
  70 H     1.0000    0     1.008   50.210023   37.907906   30.084440
  71 H     1.0000    0     1.008   50.512380   36.490612   24.831001
  72 H     1.0000    0     1.008   50.833633   34.808755   27.703385
  73 H     1.0000    0     1.008   55.028825   36.018180   24.434159
  74 H     1.0000    0     1.008   55.444565   35.413468   27.608899
  75 C     6.0000    0    12.011   42.235379   48.906112   36.301639
  76 C     6.0000    0    12.011   40.988160   46.222701   36.074872
  77 C     6.0000    0    12.011   38.682694   46.562852   34.374118
  78 C     6.0000    0    12.011   38.229160   49.454133   34.109557
  79 C     6.0000    0    12.011   40.818084   50.776941   34.638680
  80 H     1.0000    0     1.008   44.408564   48.943907   36.037077
  81 H     1.0000    0     1.008   41.876331   49.435236   38.229160
  82 H     1.0000    0     1.008   40.496831   45.844756   38.021290
  83 H     1.0000    0     1.008   42.197585   44.918790   35.073317
  84 H     1.0000    0     1.008   37.038632   45.769167   35.470160
  85 H     1.0000    0     1.008   38.909461   45.542400   32.635570
  86 H     1.0000    0     1.008   36.830762   50.134434   35.394570
  87 H     1.0000    0     1.008   37.284297   50.077743   32.352111
  88 H     1.0000    0     1.008   40.761393   52.666667   35.413468
  89 H     1.0000    0     1.008   41.933023   51.041503   33.013516

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.506154042587     0.00000000     0.00000000
 C      2   1   0     1.508973160795   108.95644631     0.00000000
 C      3   2   1     1.521709564930   106.09545137   355.93212163
 C      4   3   2     1.494021418856   108.54833221   349.69401358
 H      1   2   3     1.053090689352   111.56548303   255.32196368
 H      1   2   3     1.110000000000   115.94348669   134.54106342
 H      2   1   3     1.051380045464   111.11281982   244.10309555
 H      2   1   3     1.084112540284   108.96286058   125.89527892
 H      3   2   1     1.021616366353   105.74033304   230.62428645
 H      3   2   1     1.062591172559   108.59147060   114.68497223
 H      4   3   2     1.133401958707   112.80895658   224.22388644
 H      4   3   2     1.098817546274   110.80118524   109.57068842
 H      5   4   3     1.089770618066   115.60404388   263.40500443
 H      5   4   3     1.084481442903   107.48831634   139.49677945
 C     13   4   3     5.270853820777   151.71948423   270.91259081
 C     16  13   4     1.504991694329    44.23685794   225.82471492
 C     17  16  13     1.580316424011   108.63556232    37.26773374
 C     18  17  16     1.546964770122   104.12503331     3.34647509
 C     19  18  17     1.503396155376   109.50692830   347.08316415
 H     16  13   4     1.055177710151   143.62487158   277.76239231
 H     16  13   4     1.099499886312    99.60225160   122.69048373
 H     17  16  13     1.127652428721   107.10642691   287.28617298
 H     17  16  13     1.097724920005   112.78112811   163.60099786
 H     18  17  16     1.082635672791   114.45578833   234.90827341
 H     18  17  16     1.072753466552   106.05326492   120.08307988
 H     19  18  17     1.122363577456   108.49922041   235.31448005
 H     19  18  17     1.058914538572   115.14703200   111.99410469
 H     20  19  18     1.136045773726   101.09954069   257.80347896
 H     20  19  18     1.106254943492   106.97280673   136.41598423
 C     14   5   4     3.378239186322   160.96503317   236.97052219
 C     31  14   5     1.545671375164   125.57650857   320.30230706
 C     32  31  14     1.490838690134   105.90783324   163.34544907
 C     33  32  31     1.572259520563   108.25897350    27.61076998
 C     31  14   5     1.543405325895   127.23069991   152.67034080
 H     31  14   5     1.053850084215    50.66538012   249.27098401
 H     31  14   5     1.072427153703    57.74327285    58.84659864
 H     32  31  14     1.040913060731   108.37182679    42.38354295
 H     32  31  14     1.058536725863   121.07440351   278.98931906
 H     33  32  31     1.093480681128   111.28591645   264.63816606
 H     33  32  31     1.093389226214   109.80876095   137.89704614
 H     34  33  32     1.087841900278   120.20193344   213.13014241
 H     34  33  32     1.106797181059   102.53230212   101.22715083
 H     35  31  14     1.082312339392   113.05607218   301.27121690
 H     35  31  14     1.155205609405   113.57186050    65.44721534
 C      7   1   2     4.214071665266   149.68456505   149.29330353
 C     46   7   1     1.527252434930    44.75908400    60.43936036
 C     47  46   7     1.580569517611   104.28437329   270.99165364
 C     48  47  46     1.467276388415   106.92125542    32.25294289
 C     46   7   1     1.543405325895    85.41781192   300.92229078
 H     46   7   1     1.073824939178    78.65726684   193.79788164
 H     46   7   1     1.098999545041   158.62835641    83.32883945
 H     47  46   7     1.058583959826   105.91043970   153.20312920
 H     47  46   7     1.132828318855   109.17275300    35.67421226
 H     48  47  46     1.125211091307   114.63385255   262.13807289
 H     48  47  46     1.096038320498   109.57807733   141.32400500
 H     49  48  47     1.080786750474   117.72642558   221.64913929
 H     49  48  47     1.074895343743   114.35073131    96.10995293
 H     50  46   7     1.116467643956   104.27874927   166.59354961
 H     50  46   7     1.101408189546   111.38692936   278.50567610
 C     26  18  17     4.530618059382   160.96947591   239.83720095
 C     61  26  18     1.552481883952    10.80939693   245.22992790
 C     62  61  26     1.555377767618   109.30775065   124.89028122
 C     63  62  61     1.572323122008   104.26010985     5.37591452
 C     61  26  18     1.461813941649   114.88009847   282.10800084
 H     61  26  18     1.081526698700   117.39773780   142.84350101
 H     61  26  18     1.051855503384    95.67204407    35.13356007
 H     62  61  67     1.098635517358   108.26995561   333.25844073
 H     62  61  67     1.104807675571   110.90447545   214.15714732
 H     63  62  61     1.098954048175   113.53007555   235.20164751
 H     63  62  61     1.081341759112   109.85353735   114.31096812
 H     64  63  62     1.046709128650   111.56082101   250.11927003
 H     64  63  62     1.085080642164   104.77168076   128.49099593
 H     65  61  26     1.109684639886   109.16365579   142.22604150
 H     65  61  26     1.099909087152   110.50055948   254.32810504
 C     23  17  16     3.092652583140   142.90752168    45.33528037
 C     76  23  17     1.570477634352   102.45125426    75.30463520
 C     77  76  23     1.526695778471   105.91848697   241.54383493
 C     78  77  76     1.555024115569   107.00240558   347.57776775
 C     76  23  17     1.522169504359   108.23421690   319.46073239
 H     76  23  17     1.158663022626    19.24970987   208.39615983
 H     76  23  17     1.074662737793   125.19142412   191.96456255
 H     77  76  23     1.080971785016   101.27775323   123.39195665
 H     77  76  23     1.080092588624   111.47524908   355.26243509
 H     78  77  76     1.126809655621   105.64075372   233.70079690
 H     78  77  76     1.073498952026   110.89026458   114.70766591
 H     79  78  77     1.067520491607   112.42298019   263.07052925
 H     79  78  77     1.106254943492   116.03671695   152.70638106
 H     80  76  23     1.081203033662   113.32734696   257.44377364
 H     80  76  23     1.052283231834   106.42455921     8.35602307

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.846218655987     0.00000000     0.00000000
 C      2   1   0     2.851546017340   108.95644631     0.00000000
 C      3   2   1     2.875614333087   106.09545137   355.93212163
 C      4   3   2     2.823291319850   108.54833221   349.69401358
 H      1   2   3     1.990052997058   111.56548303   255.32196368
 H      1   2   3     2.097596008653   115.94348669   134.54106342
 H      2   1   3     1.986820348597   111.11281982   244.10309555
 H      2   1   3     2.048675799486   108.96286058   125.89527892
 H      3   2   1     1.930575146339   105.74033304   230.62428645
 H      3   2   1     2.008006308458   108.59147060   114.68497223
 H      4   3   2     2.141819301605   112.80895658   224.22388644
 H      4   3   2     2.076464233606   110.80118524   109.57068842
 H      5   4   3     2.059368016939   115.60404388   263.40500443
 H      5   4   3     2.049372924406   107.48831634   139.49677945
 C     13   4   3     9.960470213201   151.71948423   270.91259081
 C     16  13   4     2.844022136108    44.23685794   225.82471492
 C     17  16  13     2.986365246319   108.63556232    37.26773374
 C     18  17  16     2.923339754356   104.12503331     3.34647509
 C     19  18  17     2.841007004451   109.50692830   347.08316415
 H     16  13   4     1.993996894804   143.62487158   277.76239231
 H     16  13   4     2.077753669407    99.60225160   122.69048373
 H     17  16  13     2.130954264534   107.10642691   287.28617298
 H     17  16  13     2.074399469190   112.78112811   163.60099786
 H     18  17  16     2.045884924389   114.45578833   234.90827341
 H     18  17  16     2.027210260999   106.05326492   120.08307988
 H     19  18  17     2.120959784080   108.49922041   235.31448005
 H     19  18  17     2.001058477129   115.14703200   111.99410469
 H     20  19  18     2.146815387940   101.09954069   257.80347896
 H     20  19  18     2.090518877496   106.97280673   136.41598423
 C     14   5   4     6.383946877029   160.96503317   236.97052219
 C     31  14   5     2.920895592101   125.57650857   320.30230706
 C     32  31  14     2.817276834207   105.90783324   163.34544907
 C     33  32  31     2.971139905314   108.25897350    27.61076998
 C     31  14   5     2.916613379576   127.23069991   152.67034080
 H     31  14   5     1.991488045376    50.66538012   249.27098401
 H     31  14   5     2.026593619080    57.74327285    58.84659864
 H     32  31  14     1.967040614003   108.37182679    42.38354295
 H     32  31  14     2.000344514578   121.07440351   278.98931906
 H     33  32  31     2.066379020065   111.28591645   264.63816606
 H     33  32  31     2.066206195324   109.80876095   137.89704614
 H     34  33  32     2.055723268530   120.20193344   213.13014241
 H     34  33  32     2.091543557997   102.53230212   101.22715083
 H     35  31  14     2.045273912814   113.05607218   301.27121690
 H     35  31  14     2.183022230144   113.57186050    65.44721534
 C      7   1   2     7.963441356071   149.68456505   149.29330353
 C     46   7   1     2.886088839382    44.75908400    60.43936036
 C     47  46   7     2.986843523908   104.28437329   270.99165364
 C     48  47  46     2.772750536873   106.92125542    32.25294289
 C     46   7   1     2.916613379576    85.41781192   300.92229078
 H     46   7   1     2.029235050821    78.65726684   193.79788164
 H     46   7   1     2.076808161431   158.62835641    83.32883945
 H     47  46   7     2.000433773832   105.91043970   153.20312920
 H     47  46   7     2.140735279386   109.17275300    35.67421226
 H     48  47  46     2.126340805421   114.63385255   262.13807289
 H     48  47  46     2.071212258024   109.57807733   141.32400500
 H     49  48  47     2.042390967566   117.72642558   221.64913929
 H     49  48  47     2.031257822301   114.35073131    96.10995293
 H     50  46   7     2.109818084461   104.27874927   166.59354961
 H     50  46   7     2.081359839901   111.38692936   278.50567610
 C     26  18  17     8.561627349630   160.96947591   239.83720095
 C     61  26  18     2.933765588544    10.80939693   245.22992790
 C     62  61  26     2.939238015588   109.30775065   124.89028122
 C     63  62  61     2.971260094627   104.26010985     5.37591452
 C     61  26  18     2.762428008465   114.88009847   282.10800084
 H     61  26  18     2.043789267066   117.39773780   142.84350101
 H     61  26  18     1.987718833854    95.67204407    35.13356007
 H     62  61  67     2.076120248805   108.26995561   333.25844073
 H     62  61  67     2.087783937483   110.90447545   214.15714732
 H     63  62  61     2.076722184815   113.53007555   235.20164751
 H     63  62  61     2.043439781895   109.85353735   114.31096812
 H     64  63  62     1.977993595025   111.56082101   250.11927003
 H     64  63  62     2.050505246910   104.77168076   128.49099593
 H     65  61  26     2.097000064404   109.16365579   142.22604150
 H     65  61  26     2.078526946929   110.50055948   254.32810504
 C     23  17  16     5.844266409498   142.90752168    45.33528037
 C     76  23  17     2.967772628374   102.45125426    75.30463520
 C     77  76  23     2.885036911123   105.91848697   241.54383493
 C     78  77  76     2.938569710068   107.00240558   347.57776775
 C     76  23  17     2.876483492645   108.23421690   319.46073239
 H     76  23  17     2.189555794264    19.24970987   208.39615983
 H     76  23  17     2.030818260758   125.19142412   191.96456255
 H     77  76  23     2.042740632176   101.27775323   123.39195665
 H     77  76  23     2.041079191777   111.47524908   355.26243509
 H     78  77  76     2.129361654181   105.64075372   233.70079690
 H     78  77  76     2.028619024380   110.89026458   114.70766591
 H     79  78  77     2.017321371485   112.42298019   263.07052925
 H     79  78  77     2.090518877496   116.03671695   152.70638106
 H     80  76  23     2.043177628786   113.32734696   257.44377364
 H     80  76  23     1.988527123485   106.42455921     8.35602307

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     86700
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    157282
          la=0 lb=0:  30312 shell pairs
          la=1 lb=0:  27319 shell pairs
          la=1 lb=1:   6222 shell pairs
          la=2 lb=0:  10055 shell pairs
          la=2 lb=1:   4500 shell pairs
          la=2 lb=2:    833 shell pairs
          la=3 lb=0:   4576 shell pairs
          la=3 lb=1:   2016 shell pairs
          la=3 lb=2:    712 shell pairs
          la=3 lb=3:    155 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=   3027.736264475025 Eh

SHARK setup successfully completed in   3.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 122.7 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            ....   3027.7362644750 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 5.860e-05
Time for diagonalization                   ...    0.259 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.242 sec
Total time needed                          ...    0.512 sec

Time for model grid setup =    0.922 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.5 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 (   3.3 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46696
Total number of batches                      ...      787
Average number of points per batch           ...       59
Average number of grid points per atom       ...      519
UseSFitting                                  ... on

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

Total number of grid points                  ...    94946
Total number of batches                      ...     1528
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1055
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                  ...   204453
Total number of batches                      ...     3237
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2272
UseSFitting                                  ... on

Time for X-Grid setup             =    4.646 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3946977221   0.000000000000 0.03656356  0.00043321  0.2177729 0.7000
  1  -1170.0432413688  -0.648543646707 0.02927950  0.00034719  0.1624661 0.7000
                               ***Turning on DIIS***
  2  -1170.4258048748  -0.382563506003 0.02134340  0.00023172  0.1206843 0.7000
  3  -1174.8220840222  -4.396279147354 0.05302707  0.00050531  0.0890109 0.0000
  4  -1170.9831031884   3.838980833736 0.00611566  0.00009366  0.0083776 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  -1171.23565360  -0.2525504097  0.000869  0.000869  0.002904  0.000043
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20881100   0.0268426019  0.000304  0.000414  0.002774  0.000039
  7  -1171.20894283  -0.0001318372  0.000128  0.000278  0.001114  0.000015
  8  -1171.20896342  -0.0000205909  0.000040  0.000039  0.000307  0.000004
  9  -1171.20896467  -0.0000012439  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                            =   -177.717825128 Eh
New exchange energy                            =   -177.717751676 Eh
Exchange energy change after final integration =      0.000073451 Eh
Total energy after final integration           =  -1171.208891158 Eh
Final COS-X integration done in                =    44.533 sec

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

Total Energy       :        -1171.20889116 Eh          -31870.21418 eV

Components:
Nuclear Repulsion  :         3027.73626448 Eh           82388.89233 eV
Electronic Energy  :        -4198.94515563 Eh         -114259.10651 eV
One Electron Energy:        -7608.16836954 Eh         -207028.78648 eV
Two Electron Energy:         3409.22321391 Eh           92769.67997 eV
Max COSX asymmetry :            0.00000555 Eh               0.00015 eV

Virial components:
Potential Energy   :        -2342.49771367 Eh          -63742.60340 eV
Kinetic Energy     :         1171.28882251 Eh           31872.38922 eV
Virial Ratio       :            1.99993176


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

  Last Energy change         ...    5.8998e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.3315e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.1171e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.1694e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    1.9306e-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     -11.218107      -305.2602 
   1   2.0000     -11.215993      -305.2027 
   2   2.0000     -11.214987      -305.1753 
   3   2.0000     -11.214598      -305.1647 
   4   2.0000     -11.213739      -305.1413 
   5   2.0000     -11.212325      -305.1029 
   6   2.0000     -11.212273      -305.1015 
   7   2.0000     -11.212223      -305.1001 
   8   2.0000     -11.211076      -305.0689 
   9   2.0000     -11.210766      -305.0604 
  10   2.0000     -11.210625      -305.0566 
  11   2.0000     -11.210319      -305.0483 
  12   2.0000     -11.210092      -305.0421 
  13   2.0000     -11.209607      -305.0289 
  14   2.0000     -11.209326      -305.0213 
  15   2.0000     -11.208049      -304.9865 
  16   2.0000     -11.206894      -304.9551 
  17   2.0000     -11.205923      -304.9287 
  18   2.0000     -11.205856      -304.9268 
  19   2.0000     -11.205105      -304.9064 
  20   2.0000     -11.205069      -304.9054 
  21   2.0000     -11.202960      -304.8480 
  22   2.0000     -11.202936      -304.8474 
  23   2.0000     -11.201882      -304.8187 
  24   2.0000     -11.200271      -304.7749 
  25   2.0000     -11.199676      -304.7587 
  26   2.0000     -11.198101      -304.7158 
  27   2.0000     -11.193742      -304.5972 
  28   2.0000     -11.192960      -304.5759 
  29   2.0000     -11.188535      -304.4555 
  30   2.0000      -1.121535       -30.5185 
  31   2.0000      -1.112446       -30.2712 
  32   2.0000      -1.108370       -30.1603 
  33   2.0000      -1.107712       -30.1424 
  34   2.0000      -1.107652       -30.1407 
  35   2.0000      -1.107536       -30.1376 
  36   2.0000      -0.973357       -26.4864 
  37   2.0000      -0.972390       -26.4601 
  38   2.0000      -0.971410       -26.4334 
  39   2.0000      -0.969366       -26.3778 
  40   2.0000      -0.967798       -26.3351 
  41   2.0000      -0.962581       -26.1932 
  42   2.0000      -0.961665       -26.1682 
  43   2.0000      -0.956917       -26.0390 
  44   2.0000      -0.955257       -25.9939 
  45   2.0000      -0.952327       -25.9141 
  46   2.0000      -0.946720       -25.7616 
  47   2.0000      -0.943915       -25.6852 
  48   2.0000      -0.789021       -21.4703 
  49   2.0000      -0.779370       -21.2077 
  50   2.0000      -0.776553       -21.1311 
  51   2.0000      -0.774470       -21.0744 
  52   2.0000      -0.772880       -21.0311 
  53   2.0000      -0.771610       -20.9966 
  54   2.0000      -0.768745       -20.9186 
  55   2.0000      -0.767402       -20.8821 
  56   2.0000      -0.763141       -20.7661 
  57   2.0000      -0.759422       -20.6649 
  58   2.0000      -0.759273       -20.6609 
  59   2.0000      -0.756865       -20.5954 
  60   2.0000      -0.670562       -18.2469 
  61   2.0000      -0.662239       -18.0204 
  62   2.0000      -0.659732       -17.9522 
  63   2.0000      -0.654587       -17.8122 
  64   2.0000      -0.652082       -17.7440 
  65   2.0000      -0.650906       -17.7121 
  66   2.0000      -0.645624       -17.5683 
  67   2.0000      -0.639208       -17.3937 
  68   2.0000      -0.636516       -17.3205 
  69   2.0000      -0.635999       -17.3064 
  70   2.0000      -0.634149       -17.2561 
  71   2.0000      -0.629876       -17.1398 
  72   2.0000      -0.591622       -16.0988 
  73   2.0000      -0.588202       -16.0058 
  74   2.0000      -0.582782       -15.8583 
  75   2.0000      -0.582526       -15.8513 
  76   2.0000      -0.579917       -15.7803 
  77   2.0000      -0.578093       -15.7307 
  78   2.0000      -0.572994       -15.5920 
  79   2.0000      -0.568171       -15.4607 
  80   2.0000      -0.566109       -15.4046 
  81   2.0000      -0.565593       -15.3906 
  82   2.0000      -0.562130       -15.2963 
  83   2.0000      -0.559025       -15.2118 
  84   2.0000      -0.493830       -13.4378 
  85   2.0000      -0.492698       -13.4070 
  86   2.0000      -0.489247       -13.3131 
  87   2.0000      -0.484739       -13.1904 
  88   2.0000      -0.482442       -13.1279 
  89   2.0000      -0.481745       -13.1089 
  90   2.0000      -0.477773       -13.0009 
  91   2.0000      -0.475658       -12.9433 
  92   2.0000      -0.472241       -12.8503 
  93   2.0000      -0.471922       -12.8417 
  94   2.0000      -0.471445       -12.8287 
  95   2.0000      -0.469493       -12.7755 
  96   2.0000      -0.467761       -12.7284 
  97   2.0000      -0.466591       -12.6966 
  98   2.0000      -0.466263       -12.6877 
  99   2.0000      -0.464993       -12.6531 
 100   2.0000      -0.462067       -12.5735 
 101   2.0000      -0.461937       -12.5699 
 102   2.0000      -0.458895       -12.4872 
 103   2.0000      -0.457155       -12.4398 
 104   2.0000      -0.454956       -12.3800 
 105   2.0000      -0.453924       -12.3519 
 106   2.0000      -0.451993       -12.2994 
 107   2.0000      -0.450737       -12.2652 
 108   2.0000      -0.448719       -12.2103 
 109   2.0000      -0.445478       -12.1221 
 110   2.0000      -0.445183       -12.1140 
 111   2.0000      -0.443713       -12.0740 
 112   2.0000      -0.442222       -12.0335 
 113   2.0000      -0.441114       -12.0033 
 114   2.0000      -0.439225       -11.9519 
 115   2.0000      -0.436717       -11.8837 
 116   2.0000      -0.435287       -11.8448 
 117   2.0000      -0.434653       -11.8275 
 118   2.0000      -0.429358       -11.6834 
 119   2.0000      -0.428391       -11.6571 
 120   0.0000       0.109373         2.9762 
 121   0.0000       0.121101         3.2953 
 122   0.0000       0.127930         3.4811 
 123   0.0000       0.132176         3.5967 
 124   0.0000       0.140273         3.8170 
 125   0.0000       0.145252         3.9525 
 126   0.0000       0.150498         4.0953 
 127   0.0000       0.155504         4.2315 
 128   0.0000       0.158777         4.3206 
 129   0.0000       0.162303         4.4165 
 130   0.0000       0.163839         4.4583 
 131   0.0000       0.167576         4.5600 
 132   0.0000       0.168303         4.5798 
 133   0.0000       0.170423         4.6374 
 134   0.0000       0.176383         4.7996 
 135   0.0000       0.181148         4.9293 
 136   0.0000       0.182710         4.9718 
 137   0.0000       0.183844         5.0026 
 138   0.0000       0.186182         5.0663 
 139   0.0000       0.190498         5.1837 
 140   0.0000       0.192080         5.2268 
 141   0.0000       0.192945         5.2503 
 142   0.0000       0.196252         5.3403 
 143   0.0000       0.197012         5.3610 
 144   0.0000       0.197925         5.3858 
 145   0.0000       0.202936         5.5222 
 146   0.0000       0.205255         5.5853 
 147   0.0000       0.209452         5.6995 
 148   0.0000       0.212618         5.7856 
 149   0.0000       0.214979         5.8499 
 150   0.0000       0.216812         5.8998 
 151   0.0000       0.218661         5.9501 
 152   0.0000       0.220387         5.9970 
 153   0.0000       0.227975         6.2035 
 154   0.0000       0.230778         6.2798 
 155   0.0000       0.237245         6.4558 
 156   0.0000       0.239092         6.5060 
 157   0.0000       0.239483         6.5167 
 158   0.0000       0.243384         6.6228 
 159   0.0000       0.248405         6.7595 
 160   0.0000       0.249157         6.7799 
 161   0.0000       0.252802         6.8791 
 162   0.0000       0.258161         7.0249 
 163   0.0000       0.261088         7.1046 
 164   0.0000       0.262588         7.1454 
 165   0.0000       0.265029         7.2118 
 166   0.0000       0.268741         7.3128 
 167   0.0000       0.270226         7.3532 
 168   0.0000       0.271901         7.3988 
 169   0.0000       0.274223         7.4620 
 170   0.0000       0.277831         7.5602 
 171   0.0000       0.280362         7.6290 
 172   0.0000       0.283630         7.7180 
 173   0.0000       0.284563         7.7434 
 174   0.0000       0.287614         7.8264 
 175   0.0000       0.289637         7.8814 
 176   0.0000       0.290318         7.9000 
 177   0.0000       0.293614         7.9897 
 178   0.0000       0.295429         8.0390 
 179   0.0000       0.296328         8.0635 
 180   0.0000       0.299609         8.1528 
 181   0.0000       0.303444         8.2571 
 182   0.0000       0.304573         8.2879 
 183   0.0000       0.306559         8.3419 
 184   0.0000       0.307949         8.3797 
 185   0.0000       0.311564         8.4781 
 186   0.0000       0.314395         8.5551 
 187   0.0000       0.319237         8.6869 
 188   0.0000       0.322495         8.7755 
 189   0.0000       0.325889         8.8679 
 190   0.0000       0.329352         8.9621 
 191   0.0000       0.330419         8.9912 
 192   0.0000       0.332845         9.0572 
 193   0.0000       0.336056         9.1445 
 194   0.0000       0.337446         9.1824 
 195   0.0000       0.337901         9.1947 
 196   0.0000       0.344610         9.3773 
 197   0.0000       0.348359         9.4793 
 198   0.0000       0.350183         9.5290 
 199   0.0000       0.351485         9.5644 
 200   0.0000       0.353539         9.6203 
 201   0.0000       0.356384         9.6977 
 202   0.0000       0.358351         9.7512 
 203   0.0000       0.361803         9.8452 
 204   0.0000       0.369282        10.0487 
 205   0.0000       0.372782        10.1439 
 206   0.0000       0.373393        10.1605 
 207   0.0000       0.375958        10.2304 
 208   0.0000       0.381585        10.3835 
 209   0.0000       0.382813        10.4169 
 210   0.0000       0.385253        10.4833 
 211   0.0000       0.388406        10.5691 
 212   0.0000       0.391294        10.6477 
 213   0.0000       0.396221        10.7817 
 214   0.0000       0.402153        10.9431 
 215   0.0000       0.404758        11.0140 
 216   0.0000       0.407183        11.0800 
 217   0.0000       0.407925        11.1002 
 218   0.0000       0.410105        11.1595 
 219   0.0000       0.414828        11.2880 
 220   0.0000       0.416922        11.3450 
 221   0.0000       0.421495        11.4695 
 222   0.0000       0.424587        11.5536 
 223   0.0000       0.428334        11.6556 
 224   0.0000       0.432297        11.7634 
 225   0.0000       0.434806        11.8317 
 226   0.0000       0.442973        12.0539 
 227   0.0000       0.450281        12.2528 
 228   0.0000       0.454974        12.3805 
 229   0.0000       0.458246        12.4695 
 230   0.0000       0.461242        12.5510 
 231   0.0000       0.465935        12.6787 
 232   0.0000       0.471052        12.8180 
 233   0.0000       0.471954        12.8425 
 234   0.0000       0.477288        12.9877 
 235   0.0000       0.479087        13.0366 
 236   0.0000       0.484209        13.1760 
 237   0.0000       0.487524        13.2662 
 238   0.0000       0.492622        13.4049 
 239   0.0000       0.498691        13.5701 
 240   0.0000       0.499933        13.6039 
 241   0.0000       0.501052        13.6343 
 242   0.0000       0.506697        13.7879 
 243   0.0000       0.508219        13.8293 
 244   0.0000       0.514641        14.0041 
 245   0.0000       0.515467        14.0266 
 246   0.0000       0.519911        14.1475 
 247   0.0000       0.525086        14.2883 
 248   0.0000       0.526976        14.3398 
 249   0.0000       0.528946        14.3933 
 250   0.0000       0.532302        14.4847 
 251   0.0000       0.534688        14.5496 
 252   0.0000       0.538425        14.6513 
 253   0.0000       0.542605        14.7650 
 254   0.0000       0.546171        14.8621 
 255   0.0000       0.548145        14.9158 
 256   0.0000       0.551479        15.0065 
 257   0.0000       0.555696        15.1213 
 258   0.0000       0.556198        15.1349 
 259   0.0000       0.562139        15.2966 
 260   0.0000       0.562957        15.3188 
 261   0.0000       0.565673        15.3927 
 262   0.0000       0.568095        15.4587 
 263   0.0000       0.569321        15.4920 
 264   0.0000       0.570856        15.5338 
 265   0.0000       0.572683        15.5835 
 266   0.0000       0.578065        15.7300 
 267   0.0000       0.578815        15.7504 
 268   0.0000       0.579696        15.7743 
 269   0.0000       0.582125        15.8404 
 270   0.0000       0.583016        15.8647 
 271   0.0000       0.586306        15.9542 
 272   0.0000       0.586680        15.9644 
 273   0.0000       0.587982        15.9998 
 274   0.0000       0.589607        16.0440 
 275   0.0000       0.591582        16.0978 
 276   0.0000       0.593027        16.1371 
 277   0.0000       0.597343        16.2545 
 278   0.0000       0.597808        16.2672 
 279   0.0000       0.599337        16.3088 
 280   0.0000       0.601641        16.3715 
 281   0.0000       0.603150        16.4125 
 282   0.0000       0.604792        16.4572 
 283   0.0000       0.606486        16.5033 
 284   0.0000       0.608148        16.5486 
 285   0.0000       0.609294        16.5797 
 286   0.0000       0.614880        16.7317 
 287   0.0000       0.616148        16.7662 
 288   0.0000       0.618077        16.8187 
 289   0.0000       0.618210        16.8224 
 290   0.0000       0.620103        16.8739 
 291   0.0000       0.624813        17.0020 
 292   0.0000       0.625468        17.0199 
 293   0.0000       0.628266        17.0960 
 294   0.0000       0.630566        17.1586 
 295   0.0000       0.633646        17.2424 
 296   0.0000       0.638056        17.3624 
 297   0.0000       0.640411        17.4265 
 298   0.0000       0.643294        17.5049 
 299   0.0000       0.645147        17.5553 
 300   0.0000       0.646030        17.5794 
 301   0.0000       0.648884        17.6570 
 302   0.0000       0.652795        17.7635 
 303   0.0000       0.656144        17.8546 
 304   0.0000       0.657302        17.8861 
 305   0.0000       0.659303        17.9405 
 306   0.0000       0.661993        18.0137 
 307   0.0000       0.663302        18.0494 
 308   0.0000       0.666446        18.1349 
 309   0.0000       0.668114        18.1803 
 310   0.0000       0.671422        18.2703 
 311   0.0000       0.674257        18.3475 
 312   0.0000       0.676212        18.4007 
 313   0.0000       0.677975        18.4486 
 314   0.0000       0.680617        18.5205 
 315   0.0000       0.684511        18.6265 
 316   0.0000       0.685634        18.6570 
 317   0.0000       0.686391        18.6776 
 318   0.0000       0.686632        18.6842 
 319   0.0000       0.690291        18.7838 
 320   0.0000       0.692491        18.8436 
 321   0.0000       0.695137        18.9156 
 322   0.0000       0.697552        18.9814 
 323   0.0000       0.699372        19.0309 
 324   0.0000       0.701988        19.1021 
 325   0.0000       0.705634        19.2013 
 326   0.0000       0.708281        19.2733 
 327   0.0000       0.711042        19.3484 
 328   0.0000       0.713464        19.4143 
 329   0.0000       0.717336        19.5197 
 330   0.0000       0.718170        19.5424 
 331   0.0000       0.721142        19.6233 
 332   0.0000       0.724537        19.7157 
 333   0.0000       0.726095        19.7580 
 334   0.0000       0.729986        19.8639 
 335   0.0000       0.734140        19.9770 
 336   0.0000       0.737930        20.0801 
 337   0.0000       0.740973        20.1629 
 338   0.0000       0.742985        20.2177 
 339   0.0000       0.743460        20.2306 
 340   0.0000       0.747165        20.3314 
 341   0.0000       0.752644        20.4805 
 342   0.0000       0.755002        20.5446 
 343   0.0000       0.758708        20.6455 
 344   0.0000       0.761129        20.7114 
 345   0.0000       0.763120        20.7655 
 346   0.0000       0.765159        20.8210 
 347   0.0000       0.767731        20.8910 
 348   0.0000       0.772598        21.0235 
 349   0.0000       0.782331        21.2883 
 350   0.0000       0.784964        21.3599 
 351   0.0000       0.790117        21.5002 
 352   0.0000       0.792565        21.5668 
 353   0.0000       0.794336        21.6150 
 354   0.0000       0.798834        21.7374 
 355   0.0000       0.807566        21.9750 
 356   0.0000       0.808857        22.0101 
 357   0.0000       0.815463        22.1899 
 358   0.0000       0.817053        22.2331 
 359   0.0000       0.821115        22.3437 
 360   0.0000       0.825291        22.4573 
 361   0.0000       0.832845        22.6629 
 362   0.0000       0.836893        22.7730 
 363   0.0000       0.839841        22.8532 
 364   0.0000       0.844070        22.9683 
 365   0.0000       0.849529        23.1169 
 366   0.0000       0.851730        23.1767 
 367   0.0000       0.858576        23.3631 
 368   0.0000       0.861010        23.4293 
 369   0.0000       0.862977        23.4828 
 370   0.0000       0.869418        23.6581 
 371   0.0000       0.871076        23.7032 
 372   0.0000       0.874870        23.8064 
 373   0.0000       0.880028        23.9468 
 374   0.0000       0.887591        24.1526 
 375   0.0000       0.889219        24.1969 
 376   0.0000       0.895553        24.3692 
 377   0.0000       0.901716        24.5369 
 378   0.0000       0.904784        24.6204 
 379   0.0000       0.907765        24.7015 
 380   0.0000       0.917508        24.9667 
 381   0.0000       0.918842        25.0030 
 382   0.0000       0.926743        25.2180 
 383   0.0000       0.929145        25.2833 
 384   0.0000       0.932387        25.3715 
 385   0.0000       0.933893        25.4125 
 386   0.0000       0.937198        25.5025 
 387   0.0000       0.947718        25.7887 
 388   0.0000       0.952502        25.9189 
 389   0.0000       0.966197        26.2916 
 390   0.0000       0.966920        26.3112 
 391   0.0000       0.978792        26.6343 
 392   0.0000       0.979301        26.6481 
 393   0.0000       0.985186        26.8083 
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 847   0.0000       3.111252        84.6615 
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 964   0.0000       3.616272        98.4038 
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 968   0.0000       3.630357        98.7870 
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 1003   0.0000       3.746556       101.9490 
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 1006   0.0000       3.762270       102.3766 
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 1008   0.0000       3.770264       102.5941 
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 1020   0.0000       3.822313       104.0104 
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 1023   0.0000       3.841631       104.5361 
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 1028   0.0000       3.859392       105.0194 
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 1047   0.0000       3.964165       107.8704 
 1048   0.0000       3.970453       108.0415 
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 1054   0.0000       4.013705       109.2185 
 1055   0.0000       4.016916       109.3058 
 1056   0.0000       4.032193       109.7216 
 1057   0.0000       4.038930       109.9049 
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 1059   0.0000       4.043637       110.0330 
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 1063   0.0000       4.056308       110.3778 
 1064   0.0000       4.073094       110.8345 
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 1066   0.0000       4.083007       111.1043 
 1067   0.0000       4.088265       111.2473 
 1068   0.0000       4.098015       111.5126 
 1069   0.0000       4.102900       111.6456 
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 1073   0.0000       4.134760       112.5125 
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 1075   0.0000       4.147468       112.8584 
 1076   0.0000       4.150438       112.9392 
 1077   0.0000       4.155608       113.0798 
 1078   0.0000       4.174543       113.5951 
 1079   0.0000       4.177389       113.6725 
 1080   0.0000       4.180367       113.7536 
 1081   0.0000       4.188159       113.9656 
 1082   0.0000       4.189861       114.0119 
 1083   0.0000       4.197674       114.2245 
 1084   0.0000       4.201518       114.3291 
 1085   0.0000       4.202280       114.3499 
 1086   0.0000       4.206500       114.4647 
 1087   0.0000       4.217305       114.7587 
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 1089   0.0000       4.231456       115.1438 
 1090   0.0000       4.235593       115.2564 
 1091   0.0000       4.239082       115.3513 
 1092   0.0000       4.242277       115.4382 
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 1096   0.0000       4.263030       116.0029 
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 1099   0.0000       4.269647       116.1830 
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 1105   0.0000       4.289412       116.7208 
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 1107   0.0000       4.298642       116.9720 
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 1114   0.0000       4.337721       118.0354 
 1115   0.0000       4.341041       118.1257 
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 1117   0.0000       4.348829       118.3377 
 1118   0.0000       4.353916       118.4761 
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 1122   0.0000       4.372455       118.9805 
 1123   0.0000       4.377132       119.1078 
 1124   0.0000       4.381850       119.2362 
 1125   0.0000       4.388783       119.4249 
 1126   0.0000       4.398688       119.6944 
 1127   0.0000       4.403036       119.8127 
 1128   0.0000       4.407708       119.9398 
 1129   0.0000       4.411260       120.0365 
 1130   0.0000       4.416723       120.1851 
 1131   0.0000       4.420250       120.2811 
 1132   0.0000       4.425909       120.4351 
 1133   0.0000       4.434206       120.6609 
 1134   0.0000       4.443111       120.9032 
 1135   0.0000       4.444546       120.9422 
 1136   0.0000       4.459419       121.3469 
 1137   0.0000       4.474269       121.7511 
 1138   0.0000       4.478507       121.8664 
 1139   0.0000       4.486019       122.0708 
 1140   0.0000       4.491329       122.2153 
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 1146   0.0000       4.529582       123.2562 
 1147   0.0000       4.531103       123.2976 
 1148   0.0000       4.532700       123.3410 
 1149   0.0000       4.539859       123.5358 
 1150   0.0000       4.547614       123.7469 
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 1153   0.0000       4.565168       124.2245 
 1154   0.0000       4.572456       124.4228 
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 1158   0.0000       4.587635       124.8359 
 1159   0.0000       4.592847       124.9777 
 1160   0.0000       4.597053       125.0922 
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 1167   0.0000       4.641523       126.3023 
 1168   0.0000       4.653525       126.6289 
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 1178   0.0000       4.738095       128.9301 
 1179   0.0000       4.753267       129.3430 
 1180   0.0000       4.758054       129.4732 
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 1184   0.0000       4.773520       129.8941 
 1185   0.0000       4.780106       130.0733 
 1186   0.0000       4.781536       130.1122 
 1187   0.0000       4.785996       130.2336 
 1188   0.0000       4.793884       130.4482 
 1189   0.0000       4.800930       130.6399 
 1190   0.0000       4.814569       131.0111 
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 1194   0.0000       4.856982       132.1652 
 1195   0.0000       4.860643       132.2648 
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 1197   0.0000       4.871175       132.5514 
 1198   0.0000       4.872532       132.5883 
 1199   0.0000       4.875566       132.6709 
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 1204   0.0000       4.922041       133.9355 
 1205   0.0000       4.955802       134.8542 
 1206   0.0000       4.973923       135.3473 
 1207   0.0000       4.994939       135.9192 
 1208   0.0000       5.027655       136.8095 
 1209   0.0000       5.045028       137.2822 
 1210   0.0000       5.078892       138.2037 
 1211   0.0000       5.081341       138.2703 
 1212   0.0000       5.091476       138.5461 
 1213   0.0000       5.095681       138.6605 
 1214   0.0000       5.107275       138.9760 
 1215   0.0000       5.109763       139.0437 
 1216   0.0000       5.113785       139.1532 
 1217   0.0000       5.122414       139.3880 
 1218   0.0000       5.156167       140.3064 
 1219   0.0000       5.165382       140.5572 
 1220   0.0000       5.174335       140.8008 
 1221   0.0000       5.178372       140.9107 
 1222   0.0000       5.181732       141.0021 
 1223   0.0000       5.184984       141.0906 
 1224   0.0000       5.199681       141.4905 
 1225   0.0000       5.204671       141.6263 
 1226   0.0000       5.215376       141.9176 
 1227   0.0000       5.216139       141.9384 
 1228   0.0000       5.220916       142.0684 
 1229   0.0000       5.232350       142.3795 
 1230   0.0000       5.253468       142.9541 
 1231   0.0000       5.259786       143.1260 
 1232   0.0000       5.263631       143.2307 
 1233   0.0000       5.268410       143.3607 
 1234   0.0000       5.283869       143.7814 
 1235   0.0000       5.289381       143.9314 
 1236   0.0000       5.290071       143.9501 
 1237   0.0000       5.291543       143.9902 
 1238   0.0000       5.303333       144.3110 
 1239   0.0000       5.305569       144.3719 
 1240   0.0000       5.318993       144.7372 
 1241   0.0000       5.324216       144.8793 
 1242   0.0000       5.330227       145.0428 
 1243   0.0000       5.335710       145.1920 
 1244   0.0000       5.348563       145.5418 
 1245   0.0000       5.352469       145.6481 
 1246   0.0000       5.364671       145.9801 
 1247   0.0000       5.365843       146.0120 
 1248   0.0000       5.367261       146.0506 
 1249   0.0000       5.376789       146.3099 
 1250   0.0000       5.379299       146.3782 
 1251   0.0000       5.391130       146.7001 
 1252   0.0000       5.419467       147.4712 
 1253   0.0000       5.427701       147.6953 
 1254   0.0000       5.441259       148.0642 
 1255   0.0000       5.445158       148.1703 
 1256   0.0000       5.448128       148.2511 
 1257   0.0000       5.456649       148.4830 
 1258   0.0000       5.467278       148.7722 
 1259   0.0000       5.483602       149.2164 
 1260   0.0000      23.313540       634.3937 
 1261   0.0000      23.327055       634.7614 
 1262   0.0000      23.333166       634.9277 
 1263   0.0000      23.361328       635.6940 
 1264   0.0000      23.390854       636.4975 
 1265   0.0000      23.402922       636.8259 
 1266   0.0000      23.566603       641.2799 
 1267   0.0000      23.570839       641.3951 
 1268   0.0000      23.574793       641.5027 
 1269   0.0000      23.581087       641.6740 
 1270   0.0000      23.612753       642.5357 
 1271   0.0000      23.615072       642.5988 
 1272   0.0000      23.624097       642.8444 
 1273   0.0000      23.632137       643.0631 
 1274   0.0000      23.641940       643.3299 
 1275   0.0000      23.645134       643.4168 
 1276   0.0000      23.662310       643.8842 
 1277   0.0000      23.675125       644.2329 
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 1279   0.0000      23.701333       644.9460 
 1280   0.0000      23.704799       645.0404 
 1281   0.0000      23.729194       645.7042 
 1282   0.0000      23.740565       646.0136 
 1283   0.0000      23.751394       646.3083 
 1284   0.0000      23.755868       646.4300 
 1285   0.0000      23.767213       646.7387 
 1286   0.0000      23.785053       647.2242 
 1287   0.0000      23.803097       647.7152 
 1288   0.0000      23.820862       648.1986 
 1289   0.0000      23.884381       649.9270 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.210782
   1 C :   -0.134878
   2 C :   -0.124606
   3 C :   -0.144837
   4 C :   -0.103712
   5 H :    0.079609
   6 H :    0.068728
   7 H :    0.078536
   8 H :    0.083175
   9 H :    0.080704
  10 H :    0.059005
  11 H :    0.082055
  12 H :    0.053140
  13 H :    0.074532
  14 H :    0.060080
  15 C :   -0.155857
  16 C :   -0.136622
  17 C :   -0.142589
  18 C :   -0.153540
  19 C :   -0.155195
  20 H :    0.085965
  21 H :    0.077074
  22 H :    0.056125
  23 H :    0.094481
  24 H :    0.064138
  25 H :    0.057492
  26 H :    0.054012
  27 H :    0.089244
  28 H :    0.083734
  29 H :    0.080370
  30 C :   -0.173907
  31 C :   -0.133189
  32 C :   -0.121653
  33 C :   -0.209323
  34 C :   -0.152586
  35 H :    0.072701
  36 H :    0.095869
  37 H :    0.052067
  38 H :    0.083377
  39 H :    0.079104
  40 H :    0.068417
  41 H :    0.100185
  42 H :    0.070525
  43 H :    0.081422
  44 H :    0.088011
  45 C :   -0.146246
  46 C :   -0.178507
  47 C :   -0.146083
  48 C :   -0.155015
  49 C :   -0.208392
  50 H :    0.069830
  51 H :    0.085612
  52 H :    0.080776
  53 H :    0.087475
  54 H :    0.101942
  55 H :    0.071267
  56 H :    0.082578
  57 H :    0.090449
  58 H :    0.075495
  59 H :    0.090469
  60 C :   -0.098905
  61 C :   -0.178691
  62 C :   -0.231096
  63 C :   -0.085304
  64 C :   -0.192335
  65 H :    0.094191
  66 H :    0.062006
  67 H :    0.076693
  68 H :    0.081353
  69 H :    0.102104
  70 H :    0.079151
  71 H :    0.086307
  72 H :    0.047770
  73 H :    0.078129
  74 H :    0.081868
  75 C :   -0.171770
  76 C :   -0.121071
  77 C :   -0.190451
  78 C :   -0.175771
  79 C :   -0.153356
  80 H :    0.080037
  81 H :    0.072068
  82 H :    0.091887
  83 H :    0.046796
  84 H :    0.080124
  85 H :    0.096008
  86 H :    0.087969
  87 H :    0.091327
  88 H :    0.090323
  89 H :    0.070386
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.240624
   1 C :   -0.240667
   2 C :   -0.230128
   3 C :   -0.245569
   4 C :   -0.244326
   5 H :    0.110694
   6 H :    0.122887
   7 H :    0.120154
   8 H :    0.120880
   9 H :    0.111604
  10 H :    0.125041
  11 H :    0.127725
  12 H :    0.118851
  13 H :    0.124924
  14 H :    0.124380
  15 C :   -0.250860
  16 C :   -0.236926
  17 C :   -0.230004
  18 C :   -0.256022
  19 C :   -0.247473
  20 H :    0.118029
  21 H :    0.127603
  22 H :    0.125765
  23 H :    0.119652
  24 H :    0.111606
  25 H :    0.119835
  26 H :    0.127923
  27 H :    0.113055
  28 H :    0.132738
  29 H :    0.127171
  30 C :   -0.231769
  31 C :   -0.249738
  32 C :   -0.247937
  33 C :   -0.233908
  34 C :   -0.235567
  35 H :    0.118865
  36 H :    0.118957
  37 H :    0.112261
  38 H :    0.122554
  39 H :    0.118780
  40 H :    0.123956
  41 H :    0.112133
  42 H :    0.119606
  43 H :    0.118325
  44 H :    0.128074
  45 C :   -0.254225
  46 C :   -0.228761
  47 C :   -0.250173
  48 C :   -0.249818
  49 C :   -0.229972
  50 H :    0.118634
  51 H :    0.118784
  52 H :    0.115539
  53 H :    0.125474
  54 H :    0.126966
  55 H :    0.130799
  56 H :    0.124509
  57 H :    0.118672
  58 H :    0.120577
  59 H :    0.114346
  60 C :   -0.260897
  61 C :   -0.236425
  62 C :   -0.236192
  63 C :   -0.211580
  64 C :   -0.249342
  65 H :    0.120640
  66 H :    0.121940
  67 H :    0.117959
  68 H :    0.120722
  69 H :    0.116040
  70 H :    0.121537
  71 H :    0.108855
  72 H :    0.119077
  73 H :    0.124130
  74 H :    0.121155
  75 C :   -0.243999
  76 C :   -0.243323
  77 C :   -0.245642
  78 C :   -0.231610
  79 C :   -0.243907
  80 H :    0.123821
  81 H :    0.119494
  82 H :    0.126697
  83 H :    0.121229
  84 H :    0.131919
  85 H :    0.116432
  86 H :    0.117514
  87 H :    0.120083
  88 H :    0.117663
  89 H :    0.112149

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.761108  s :     2.761108
      pz      :     0.998804  p :     3.023754
      px      :     1.008910
      py      :     1.016040
      dz2     :     0.057910  d :     0.412616
      dxz     :     0.094806
      dyz     :     0.116737
      dx2y2   :     0.083879
      dxy     :     0.059284
      f0      :     0.006624  f :     0.043146
      f+1     :     0.011610
      f-1     :     0.002109
      f+2     :     0.006428
      f-2     :     0.005650
      f+3     :     0.004104
      f-3     :     0.006621
  1 C s       :     2.748635  s :     2.748635
      pz      :     1.007234  p :     3.019851
      px      :     0.998279
      py      :     1.014338
      dz2     :     0.114412  d :     0.426170
      dxz     :     0.104058
      dyz     :     0.070396
      dx2y2   :     0.032175
      dxy     :     0.105130
      f0      :     0.008549  f :     0.046011
      f+1     :     0.008708
      f-1     :     0.007443
      f+2     :     0.008160
      f-2     :     0.005859
      f+3     :     0.005435
      f-3     :     0.001857
  2 C s       :     2.742818  s :     2.742818
      pz      :     1.008657  p :     3.031631
      px      :     1.001579
      py      :     1.021395
      dz2     :     0.074540  d :     0.410609
      dxz     :     0.105525
      dyz     :     0.079581
      dx2y2   :     0.078878
      dxy     :     0.072085
      f0      :     0.009674  f :     0.045070
      f+1     :     0.007398
      f-1     :     0.004195
      f+2     :     0.005500
      f-2     :     0.007317
      f+3     :     0.004037
      f-3     :     0.006950
  3 C s       :     2.762645  s :     2.762645
      pz      :     1.006175  p :     3.011351
      px      :     0.996258
      py      :     1.008918
      dz2     :     0.094325  d :     0.427155
      dxz     :     0.109180
      dyz     :     0.067780
      dx2y2   :     0.067308
      dxy     :     0.088562
      f0      :     0.007829  f :     0.044417
      f+1     :     0.009228
      f-1     :     0.005407
      f+2     :     0.006343
      f-2     :     0.004812
      f+3     :     0.006189
      f-3     :     0.004609
  4 C s       :     2.760671  s :     2.760671
      pz      :     1.015135  p :     3.023619
      px      :     0.995601
      py      :     1.012883
      dz2     :     0.100946  d :     0.416144
      dxz     :     0.105129
      dyz     :     0.066310
      dx2y2   :     0.091778
      dxy     :     0.051981
      f0      :     0.007161  f :     0.043892
      f+1     :     0.008523
      f-1     :     0.006774
      f+2     :     0.005276
      f-2     :     0.007950
      f+3     :     0.002575
      f-3     :     0.005632
  5 H s       :     0.824501  s :     0.824501
      pz      :     0.021158  p :     0.064806
      px      :     0.014952
      py      :     0.028695
  6 H s       :     0.821945  s :     0.821945
      pz      :     0.019067  p :     0.055168
      px      :     0.011757
      py      :     0.024345
  7 H s       :     0.815536  s :     0.815536
      pz      :     0.015193  p :     0.064310
      px      :     0.020297
      py      :     0.028820
  8 H s       :     0.820476  s :     0.820476
      pz      :     0.014613  p :     0.058644
      px      :     0.020029
      py      :     0.024003
  9 H s       :     0.818438  s :     0.818438
      pz      :     0.024291  p :     0.069958
      px      :     0.020130
      py      :     0.025538
 10 H s       :     0.810780  s :     0.810780
      pz      :     0.015915  p :     0.064179
      px      :     0.014640
      py      :     0.033624
 11 H s       :     0.820744  s :     0.820744
      pz      :     0.020770  p :     0.051531
      px      :     0.013766
      py      :     0.016996
 12 H s       :     0.823654  s :     0.823654
      pz      :     0.012302  p :     0.057496
      px      :     0.016257
      py      :     0.028937
 13 H s       :     0.816648  s :     0.816648
      pz      :     0.012060  p :     0.058428
      px      :     0.012964
      py      :     0.033404
 14 H s       :     0.816131  s :     0.816131
      pz      :     0.015985  p :     0.059490
      px      :     0.025898
      py      :     0.017607
 15 C s       :     2.762335  s :     2.762335
      pz      :     1.011563  p :     3.032376
      px      :     1.013566
      py      :     1.007247
      dz2     :     0.066053  d :     0.412164
      dxz     :     0.095332
      dyz     :     0.102649
      dx2y2   :     0.060129
      dxy     :     0.088000
      f0      :     0.008187  f :     0.043985
      f+1     :     0.004156
      f-1     :     0.006447
      f+2     :     0.007147
      f-2     :     0.006752
      f+3     :     0.005413
      f-3     :     0.005882
 16 C s       :     2.781123  s :     2.781123
      pz      :     1.008703  p :     3.016297
      px      :     1.007879
      py      :     0.999715
      dz2     :     0.090913  d :     0.398128
      dxz     :     0.052774
      dyz     :     0.079592
      dx2y2   :     0.106988
      dxy     :     0.067861
      f0      :     0.003174  f :     0.041378
      f+1     :     0.006455
      f-1     :     0.006710
      f+2     :     0.005550
      f-2     :     0.007268
      f+3     :     0.008000
      f-3     :     0.004221
 17 C s       :     2.776535  s :     2.776535
      pz      :     1.012962  p :     3.038590
      px      :     1.026226
      py      :     0.999402
      dz2     :     0.076601  d :     0.376469
      dxz     :     0.067737
      dyz     :     0.090218
      dx2y2   :     0.047903
      dxy     :     0.094009
      f0      :     0.006167  f :     0.038410
      f+1     :     0.003856
      f-1     :     0.007953
      f+2     :     0.004762
      f-2     :     0.005059
      f+3     :     0.003930
      f-3     :     0.006682
 18 C s       :     2.767489  s :     2.767489
      pz      :     1.006984  p :     3.024737
      px      :     0.999141
      py      :     1.018612
      dz2     :     0.093163  d :     0.419817
      dxz     :     0.060637
      dyz     :     0.096966
      dx2y2   :     0.075182
      dxy     :     0.093869
      f0      :     0.006148  f :     0.043979
      f+1     :     0.005879
      f-1     :     0.007168
      f+2     :     0.006665
      f-2     :     0.004423
      f+3     :     0.006521
      f-3     :     0.007176
 19 C s       :     2.776309  s :     2.776309
      pz      :     0.998881  p :     3.015376
      px      :     0.997721
      py      :     1.018774
      dz2     :     0.094420  d :     0.411539
      dxz     :     0.041985
      dyz     :     0.083209
      dx2y2   :     0.112775
      dxy     :     0.079151
      f0      :     0.005022  f :     0.044249
      f+1     :     0.005156
      f-1     :     0.005012
      f+2     :     0.009107
      f-2     :     0.004910
      f+3     :     0.009963
      f-3     :     0.005079
 20 H s       :     0.818153  s :     0.818153
      pz      :     0.019451  p :     0.063818
      px      :     0.026900
      py      :     0.017467
 21 H s       :     0.815775  s :     0.815775
      pz      :     0.019077  p :     0.056623
      px      :     0.016957
      py      :     0.020589
 22 H s       :     0.820124  s :     0.820124
      pz      :     0.026174  p :     0.054111
      px      :     0.016139
      py      :     0.011798
 23 H s       :     0.822550  s :     0.822550
      pz      :     0.012133  p :     0.057798
      px      :     0.033968
      py      :     0.011697
 24 H s       :     0.826765  s :     0.826765
      pz      :     0.023664  p :     0.061629
      px      :     0.018710
      py      :     0.019255
 25 H s       :     0.817097  s :     0.817097
      pz      :     0.014525  p :     0.063068
      px      :     0.028812
      py      :     0.019730
 26 H s       :     0.819189  s :     0.819189
      pz      :     0.010865  p :     0.052888
      px      :     0.028208
      py      :     0.013814
 27 H s       :     0.823103  s :     0.823103
      pz      :     0.028855  p :     0.063842
      px      :     0.017911
      py      :     0.017076
 28 H s       :     0.815443  s :     0.815443
      pz      :     0.011144  p :     0.051819
      px      :     0.029500
      py      :     0.011175
 29 H s       :     0.816885  s :     0.816885
      pz      :     0.030907  p :     0.055943
      px      :     0.011823
      py      :     0.013213
 30 C s       :     2.764850  s :     2.764850
      pz      :     1.001204  p :     3.035961
      px      :     1.028002
      py      :     1.006755
      dz2     :     0.072070  d :     0.390676
      dxz     :     0.075184
      dyz     :     0.109112
      dx2y2   :     0.050433
      dxy     :     0.083877
      f0      :     0.008126  f :     0.040282
      f+1     :     0.003566
      f-1     :     0.007205
      f+2     :     0.005390
      f-2     :     0.007054
      f+3     :     0.003989
      f-3     :     0.004953
 31 C s       :     2.748967  s :     2.748967
      pz      :     0.999184  p :     3.036889
      px      :     1.020493
      py      :     1.017212
      dz2     :     0.087787  d :     0.419071
      dxz     :     0.092557
      dyz     :     0.079729
      dx2y2   :     0.062372
      dxy     :     0.096626
      f0      :     0.007134  f :     0.044811
      f+1     :     0.005985
      f-1     :     0.007247
      f+2     :     0.005721
      f-2     :     0.005991
      f+3     :     0.005879
      f-3     :     0.006853
 32 C s       :     2.772424  s :     2.772424
      pz      :     0.996450  p :     3.014225
      px      :     1.010040
      py      :     1.007735
      dz2     :     0.065913  d :     0.418148
      dxz     :     0.058378
      dyz     :     0.117579
      dx2y2   :     0.101276
      dxy     :     0.075001
      f0      :     0.004486  f :     0.043140
      f+1     :     0.004854
      f-1     :     0.006918
      f+2     :     0.006086
      f-2     :     0.007432
      f+3     :     0.005441
      f-3     :     0.007924
 33 C s       :     2.791183  s :     2.791183
      pz      :     1.011304  p :     3.028059
      px      :     1.021021
      py      :     0.995734
      dz2     :     0.055232  d :     0.377373
      dxz     :     0.076434
      dyz     :     0.104244
      dx2y2   :     0.052805
      dxy     :     0.088659
      f0      :     0.005416  f :     0.037292
      f+1     :     0.005256
      f-1     :     0.006012
      f+2     :     0.004283
      f-2     :     0.005626
      f+3     :     0.006347
      f-3     :     0.004353
 34 C s       :     2.790336  s :     2.790336
      pz      :     1.013848  p :     3.024039
      px      :     1.003279
      py      :     1.006912
      dz2     :     0.103819  d :     0.382985
      dxz     :     0.030983
      dyz     :     0.069276
      dx2y2   :     0.089910
      dxy     :     0.088997
      f0      :     0.003860  f :     0.038207
      f+1     :     0.004366
      f-1     :     0.005411
      f+2     :     0.005480
      f-2     :     0.007374
      f+3     :     0.005283
      f-3     :     0.006434
 35 H s       :     0.814978  s :     0.814978
      pz      :     0.020592  p :     0.066158
      px      :     0.028352
      py      :     0.017213
 36 H s       :     0.819196  s :     0.819196
      pz      :     0.019668  p :     0.061847
      px      :     0.018728
      py      :     0.023451
 37 H s       :     0.819609  s :     0.819609
      pz      :     0.016222  p :     0.068130
      px      :     0.024302
      py      :     0.027606
 38 H s       :     0.812947  s :     0.812947
      pz      :     0.028399  p :     0.064500
      px      :     0.018917
      py      :     0.017183
 39 H s       :     0.823288  s :     0.823288
      pz      :     0.014125  p :     0.057932
      px      :     0.030816
      py      :     0.012991
 40 H s       :     0.818343  s :     0.818343
      pz      :     0.024343  p :     0.057701
      px      :     0.011916
      py      :     0.021442
 41 H s       :     0.826978  s :     0.826978
      pz      :     0.023754  p :     0.060888
      px      :     0.018179
      py      :     0.018956
 42 H s       :     0.823467  s :     0.823467
      pz      :     0.018359  p :     0.056927
      px      :     0.016583
      py      :     0.021985
 43 H s       :     0.820941  s :     0.820941
      pz      :     0.033467  p :     0.060733
      px      :     0.014529
      py      :     0.012737
 44 H s       :     0.822435  s :     0.822435
      pz      :     0.009525  p :     0.049491
      px      :     0.027997
      py      :     0.011969
 45 C s       :     2.772175  s :     2.772175
      pz      :     1.014769  p :     3.030389
      px      :     1.012468
      py      :     1.003151
      dz2     :     0.070786  d :     0.409260
      dxz     :     0.084251
      dyz     :     0.093953
      dx2y2   :     0.053163
      dxy     :     0.107108
      f0      :     0.006171  f :     0.042401
      f+1     :     0.004909
      f-1     :     0.006964
      f+2     :     0.005011
      f-2     :     0.006394
      f+3     :     0.006091
      f-3     :     0.006859
 46 C s       :     2.780518  s :     2.780518
      pz      :     1.012590  p :     3.024762
      px      :     1.024210
      py      :     0.987963
      dz2     :     0.093775  d :     0.384265
      dxz     :     0.062294
      dyz     :     0.068817
      dx2y2   :     0.068838
      dxy     :     0.090542
      f0      :     0.004066  f :     0.039215
      f+1     :     0.006201
      f-1     :     0.005190
      f+2     :     0.007908
      f-2     :     0.005125
      f+3     :     0.004093
      f-3     :     0.006632
 47 C s       :     2.770235  s :     2.770235
      pz      :     1.017438  p :     3.026762
      px      :     1.023446
      py      :     0.985879
      dz2     :     0.055047  d :     0.410340
      dxz     :     0.073882
      dyz     :     0.088919
      dx2y2   :     0.112092
      dxy     :     0.080401
      f0      :     0.003544  f :     0.042835
      f+1     :     0.004484
      f-1     :     0.007076
      f+2     :     0.006444
      f-2     :     0.004840
      f+3     :     0.009567
      f-3     :     0.006880
 48 C s       :     2.765171  s :     2.765171
      pz      :     1.011988  p :     3.028518
      px      :     1.025476
      py      :     0.991053
      dz2     :     0.049098  d :     0.413425
      dxz     :     0.090021
      dyz     :     0.106822
      dx2y2   :     0.076102
      dxy     :     0.091381
      f0      :     0.003406  f :     0.042704
      f+1     :     0.007651
      f-1     :     0.006029
      f+2     :     0.005374
      f-2     :     0.005339
      f+3     :     0.007297
      f-3     :     0.007608
 49 C s       :     2.794104  s :     2.794104
      pz      :     1.009736  p :     3.018446
      px      :     1.011728
      py      :     0.996981
      dz2     :     0.104984  d :     0.379806
      dxz     :     0.025455
      dyz     :     0.067031
      dx2y2   :     0.107897
      dxy     :     0.074439
      f0      :     0.004619  f :     0.037616
      f+1     :     0.003773
      f-1     :     0.004340
      f+2     :     0.004718
      f-2     :     0.007305
      f+3     :     0.006517
      f-3     :     0.006345
 50 H s       :     0.819906  s :     0.819906
      pz      :     0.016650  p :     0.061460
      px      :     0.024318
      py      :     0.020493
 51 H s       :     0.824089  s :     0.824089
      pz      :     0.023717  p :     0.057127
      px      :     0.016360
      py      :     0.017051
 52 H s       :     0.819818  s :     0.819818
      pz      :     0.014582  p :     0.064643
      px      :     0.030078
      py      :     0.019983
 53 H s       :     0.821804  s :     0.821804
      pz      :     0.027134  p :     0.052722
      px      :     0.014813
      py      :     0.010775
 54 H s       :     0.819576  s :     0.819576
      pz      :     0.016156  p :     0.053458
      px      :     0.026093
      py      :     0.011210
 55 H s       :     0.811001  s :     0.811001
      pz      :     0.027577  p :     0.058200
      px      :     0.012580
      py      :     0.018043
 56 H s       :     0.814720  s :     0.814720
      pz      :     0.027436  p :     0.060771
      px      :     0.012668
      py      :     0.020667
 57 H s       :     0.820231  s :     0.820231
      pz      :     0.021528  p :     0.061097
      px      :     0.021875
      py      :     0.017694
 58 H s       :     0.823990  s :     0.823990
      pz      :     0.031499  p :     0.055433
      px      :     0.012303
      py      :     0.011631
 59 H s       :     0.827371  s :     0.827371
      pz      :     0.012558  p :     0.058283
      px      :     0.033667
      py      :     0.012058
 60 C s       :     2.752588  s :     2.752588
      pz      :     1.012114  p :     3.031887
      px      :     0.991197
      py      :     1.028575
      dz2     :     0.079745  d :     0.431143
      dxz     :     0.043885
      dyz     :     0.108991
      dx2y2   :     0.114978
      dxy     :     0.083544
      f0      :     0.004451  f :     0.045279
      f+1     :     0.004178
      f-1     :     0.007955
      f+2     :     0.006977
      f-2     :     0.004506
      f+3     :     0.010316
      f-3     :     0.006897
 61 C s       :     2.783276  s :     2.783276
      pz      :     1.014623  p :     3.021819
      px      :     1.004416
      py      :     1.002780
      dz2     :     0.093060  d :     0.392626
      dxz     :     0.078339
      dyz     :     0.040376
      dx2y2   :     0.102799
      dxy     :     0.078051
      f0      :     0.004921  f :     0.038704
      f+1     :     0.006385
      f-1     :     0.002146
      f+2     :     0.005391
      f-2     :     0.007056
      f+3     :     0.007450
      f-3     :     0.005354
 62 C s       :     2.783663  s :     2.783663
      pz      :     1.025588  p :     3.038838
      px      :     1.005958
      py      :     1.007293
      dz2     :     0.074878  d :     0.375218
      dxz     :     0.050288
      dyz     :     0.072853
      dx2y2   :     0.074270
      dxy     :     0.102930
      f0      :     0.003485  f :     0.038473
      f+1     :     0.003324
      f-1     :     0.006980
      f+2     :     0.004387
      f-2     :     0.006050
      f+3     :     0.006434
      f-3     :     0.007813
 63 C s       :     2.781647  s :     2.781647
      pz      :     1.028464  p :     3.027555
      px      :     0.990534
      py      :     1.008556
      dz2     :     0.066704  d :     0.365902
      dxz     :     0.077101
      dyz     :     0.062615
      dx2y2   :     0.088906
      dxy     :     0.070575
      f0      :     0.003852  f :     0.036477
      f+1     :     0.005655
      f-1     :     0.004117
      f+2     :     0.006238
      f-2     :     0.004156
      f+3     :     0.005625
      f-3     :     0.006833
 64 C s       :     2.770497  s :     2.770497
      pz      :     1.007594  p :     3.016641
      px      :     0.980187
      py      :     1.028860
      dz2     :     0.051562  d :     0.419720
      dxz     :     0.068042
      dyz     :     0.097805
      dx2y2   :     0.099030
      dxy     :     0.103282
      f0      :     0.005246  f :     0.042484
      f+1     :     0.003300
      f-1     :     0.003279
      f+2     :     0.006625
      f-2     :     0.005934
      f+3     :     0.008429
      f-3     :     0.009671
 65 H s       :     0.819711  s :     0.819711
      pz      :     0.014373  p :     0.059649
      px      :     0.032442
      py      :     0.012834
 66 H s       :     0.813709  s :     0.813709
      pz      :     0.029978  p :     0.064352
      px      :     0.015377
      py      :     0.018997
 67 H s       :     0.824679  s :     0.824679
      pz      :     0.014379  p :     0.057362
      px      :     0.012641
      py      :     0.030342
 68 H s       :     0.822533  s :     0.822533
      pz      :     0.031272  p :     0.056745
      px      :     0.013662
      py      :     0.011811
 69 H s       :     0.825204  s :     0.825204
      pz      :     0.013811  p :     0.058756
      px      :     0.027146
      py      :     0.017799
 70 H s       :     0.817613  s :     0.817613
      pz      :     0.030060  p :     0.060850
      px      :     0.013017
      py      :     0.017773
 71 H s       :     0.823972  s :     0.823972
      pz      :     0.032924  p :     0.067174
      px      :     0.018967
      py      :     0.015283
 72 H s       :     0.820064  s :     0.820064
      pz      :     0.019482  p :     0.060858
      px      :     0.014102
      py      :     0.027275
 73 H s       :     0.820603  s :     0.820603
      pz      :     0.028892  p :     0.055268
      px      :     0.013214
      py      :     0.013162
 74 H s       :     0.821809  s :     0.821809
      pz      :     0.020899  p :     0.057036
      px      :     0.017322
      py      :     0.018815
 75 C s       :     2.783571  s :     2.783571
      pz      :     1.022722  p :     3.017351
      px      :     0.991027
      py      :     1.003601
      dz2     :     0.104842  d :     0.402894
      dxz     :     0.030227
      dyz     :     0.078516
      dx2y2   :     0.116433
      dxy     :     0.072876
      f0      :     0.004602  f :     0.040183
      f+1     :     0.004119
      f-1     :     0.006222
      f+2     :     0.005082
      f-2     :     0.006948
      f+3     :     0.007067
      f-3     :     0.006144
 76 C s       :     2.775359  s :     2.775359
      pz      :     1.014251  p :     3.036838
      px      :     1.016108
      py      :     1.006480
      dz2     :     0.085603  d :     0.389951
      dxz     :     0.069009
      dyz     :     0.067547
      dx2y2   :     0.068644
      dxy     :     0.099148
      f0      :     0.005236  f :     0.041174
      f+1     :     0.006970
      f-1     :     0.002971
      f+2     :     0.005275
      f-2     :     0.007329
      f+3     :     0.006060
      f-3     :     0.007333
 77 C s       :     2.777242  s :     2.777242
      pz      :     1.019211  p :     3.029764
      px      :     1.009342
      py      :     1.001211
      dz2     :     0.066037  d :     0.397929
      dxz     :     0.066527
      dyz     :     0.090399
      dx2y2   :     0.086266
      dxy     :     0.088700
      f0      :     0.003935  f :     0.040706
      f+1     :     0.005541
      f-1     :     0.005191
      f+2     :     0.005957
      f-2     :     0.005538
      f+3     :     0.006369
      f-3     :     0.008176
 78 C s       :     2.777445  s :     2.777445
      pz      :     1.035284  p :     3.028596
      px      :     0.995421
      py      :     0.997891
      dz2     :     0.040438  d :     0.388462
      dxz     :     0.095220
      dyz     :     0.063512
      dx2y2   :     0.091877
      dxy     :     0.097416
      f0      :     0.003403  f :     0.037107
      f+1     :     0.003348
      f-1     :     0.003265
      f+2     :     0.005748
      f-2     :     0.005978
      f+3     :     0.009255
      f-3     :     0.006109
 79 C s       :     2.765561  s :     2.765561
      pz      :     1.033028  p :     3.038712
      px      :     1.004345
      py      :     1.001338
      dz2     :     0.068509  d :     0.399613
      dxz     :     0.093528
      dyz     :     0.060735
      dx2y2   :     0.103886
      dxy     :     0.072954
      f0      :     0.004145  f :     0.040021
      f+1     :     0.007294
      f-1     :     0.003727
      f+2     :     0.006024
      f-2     :     0.004659
      f+3     :     0.006716
      f-3     :     0.007456
 80 H s       :     0.826167  s :     0.826167
      pz      :     0.009895  p :     0.050012
      px      :     0.031112
      py      :     0.009005
 81 H s       :     0.818922  s :     0.818922
      pz      :     0.031964  p :     0.061585
      px      :     0.014298
      py      :     0.015322
 82 H s       :     0.812367  s :     0.812367
      pz      :     0.033049  p :     0.060936
      px      :     0.013933
      py      :     0.013954
 83 H s       :     0.817035  s :     0.817035
      pz      :     0.018451  p :     0.061736
      px      :     0.021361
      py      :     0.021924
 84 H s       :     0.815007  s :     0.815007
      pz      :     0.016755  p :     0.053074
      px      :     0.023182
      py      :     0.013137
 85 H s       :     0.821882  s :     0.821882
      pz      :     0.029607  p :     0.061687
      px      :     0.013663
      py      :     0.018417
 86 H s       :     0.818489  s :     0.818489
      pz      :     0.024434  p :     0.063997
      px      :     0.023839
      py      :     0.015723
 87 H s       :     0.822397  s :     0.822397
      pz      :     0.028269  p :     0.057520
      px      :     0.016209
      py      :     0.013042
 88 H s       :     0.821737  s :     0.821737
      pz      :     0.017094  p :     0.060600
      px      :     0.012493
      py      :     0.031012
 89 H s       :     0.822085  s :     0.822085
      pz      :     0.028856  p :     0.065766
      px      :     0.021429
      py      :     0.015481


                      *****************************
                      * 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      6.2108     6.0000    -0.2108     3.9232     3.9232    -0.0000
  1 C      6.1349     6.0000    -0.1349     3.9001     3.9001    -0.0000
  2 C      6.1246     6.0000    -0.1246     3.9324     3.9324    -0.0000
  3 C      6.1448     6.0000    -0.1448     3.9178     3.9178     0.0000
  4 C      6.1037     6.0000    -0.1037     3.8570     3.8570    -0.0000
  5 H      0.9204     1.0000     0.0796     0.9715     0.9715    -0.0000
  6 H      0.9313     1.0000     0.0687     0.9804     0.9804     0.0000
  7 H      0.9215     1.0000     0.0785     0.9765     0.9765    -0.0000
  8 H      0.9168     1.0000     0.0832     0.9734     0.9734     0.0000
  9 H      0.9193     1.0000     0.0807     0.9853     0.9853    -0.0000
 10 H      0.9410     1.0000     0.0590     0.9906     0.9906    -0.0000
 11 H      0.9179     1.0000     0.0821     0.9788     0.9788     0.0000
 12 H      0.9469     1.0000     0.0531     0.9830     0.9830     0.0000
 13 H      0.9255     1.0000     0.0745     0.9876     0.9876     0.0000
 14 H      0.9399     1.0000     0.0601     0.9892     0.9892    -0.0000
 15 C      6.1559     6.0000    -0.1559     3.9293     3.9293    -0.0000
 16 C      6.1366     6.0000    -0.1366     3.8970     3.8970    -0.0000
 17 C      6.1426     6.0000    -0.1426     3.8751     3.8751    -0.0000
 18 C      6.1535     6.0000    -0.1535     3.8488     3.8488    -0.0000
 19 C      6.1552     6.0000    -0.1552     3.9062     3.9062    -0.0000
 20 H      0.9140     1.0000     0.0860     0.9786     0.9786    -0.0000
 21 H      0.9229     1.0000     0.0771     0.9773     0.9773    -0.0000
 22 H      0.9439     1.0000     0.0561     0.9774     0.9774     0.0000
 23 H      0.9055     1.0000     0.0945     0.9741     0.9741     0.0000
 24 H      0.9359     1.0000     0.0641     0.9925     0.9925    -0.0000
 25 H      0.9425     1.0000     0.0575     1.0123     1.0123    -0.0000
 26 H      0.9460     1.0000     0.0540     0.9838     0.9838    -0.0000
 27 H      0.9108     1.0000     0.0892     0.9735     0.9735    -0.0000
 28 H      0.9163     1.0000     0.0837     0.9720     0.9720    -0.0000
 29 H      0.9196     1.0000     0.0804     0.9825     0.9825    -0.0000
 30 C      6.1739     6.0000    -0.1739     3.9070     3.9070    -0.0000
 31 C      6.1332     6.0000    -0.1332     3.8883     3.8883    -0.0000
 32 C      6.1217     6.0000    -0.1217     3.8688     3.8688     0.0000
 33 C      6.2093     6.0000    -0.2093     3.8942     3.8942     0.0000
 34 C      6.1526     6.0000    -0.1526     3.8799     3.8799     0.0000
 35 H      0.9273     1.0000     0.0727     0.9848     0.9848    -0.0000
 36 H      0.9041     1.0000     0.0959     0.9716     0.9716    -0.0000
 37 H      0.9479     1.0000     0.0521     0.9989     0.9989    -0.0000
 38 H      0.9166     1.0000     0.0834     0.9770     0.9770    -0.0000
 39 H      0.9209     1.0000     0.0791     0.9749     0.9749     0.0000
 40 H      0.9316     1.0000     0.0684     0.9818     0.9818     0.0000
 41 H      0.8998     1.0000     0.1002     0.9734     0.9734     0.0000
 42 H      0.9295     1.0000     0.0705     0.9758     0.9758     0.0000
 43 H      0.9186     1.0000     0.0814     0.9824     0.9824     0.0000
 44 H      0.9120     1.0000     0.0880     0.9711     0.9711    -0.0000
 45 C      6.1462     6.0000    -0.1462     3.8663     3.8663    -0.0000
 46 C      6.1785     6.0000    -0.1785     3.9082     3.9082    -0.0000
 47 C      6.1461     6.0000    -0.1461     3.9024     3.9024    -0.0000
 48 C      6.1550     6.0000    -0.1550     3.9154     3.9154    -0.0000
 49 C      6.2084     6.0000    -0.2084     3.8792     3.8792     0.0000
 50 H      0.9302     1.0000     0.0698     0.9796     0.9796    -0.0000
 51 H      0.9144     1.0000     0.0856     0.9722     0.9722    -0.0000
 52 H      0.9192     1.0000     0.0808     0.9882     0.9882     0.0000
 53 H      0.9125     1.0000     0.0875     0.9709     0.9709     0.0000
 54 H      0.8981     1.0000     0.1019     0.9662     0.9662    -0.0000
 55 H      0.9287     1.0000     0.0713     0.9775     0.9775    -0.0000
 56 H      0.9174     1.0000     0.0826     0.9786     0.9786    -0.0000
 57 H      0.9096     1.0000     0.0904     0.9736     0.9736    -0.0000
 58 H      0.9245     1.0000     0.0755     0.9738     0.9738     0.0000
 59 H      0.9095     1.0000     0.0905     0.9736     0.9736     0.0000
 60 C      6.0989     6.0000    -0.0989     3.8786     3.8786    -0.0000
 61 C      6.1787     6.0000    -0.1787     3.8971     3.8971     0.0000
 62 C      6.2311     6.0000    -0.2311     3.8937     3.8937     0.0000
 63 C      6.0853     6.0000    -0.0853     3.8595     3.8595     0.0000
 64 C      6.1923     6.0000    -0.1923     3.9475     3.9475    -0.0000
 65 H      0.9058     1.0000     0.0942     0.9777     0.9777     0.0000
 66 H      0.9380     1.0000     0.0620     0.9783     0.9783    -0.0000
 67 H      0.9233     1.0000     0.0767     0.9735     0.9735     0.0000
 68 H      0.9186     1.0000     0.0814     0.9753     0.9753    -0.0000
 69 H      0.8979     1.0000     0.1021     0.9704     0.9704    -0.0000
 70 H      0.9208     1.0000     0.0792     0.9749     0.9749     0.0000
 71 H      0.9137     1.0000     0.0863     0.9798     0.9798    -0.0000
 72 H      0.9522     1.0000     0.0478     0.9972     0.9972     0.0000
 73 H      0.9219     1.0000     0.0781     0.9763     0.9763    -0.0000
 74 H      0.9181     1.0000     0.0819     0.9720     0.9720    -0.0000
 75 C      6.1718     6.0000    -0.1718     3.8976     3.8976    -0.0000
 76 C      6.1211     6.0000    -0.1211     3.8609     3.8609    -0.0000
 77 C      6.1905     6.0000    -0.1905     3.9017     3.9017    -0.0000
 78 C      6.1758     6.0000    -0.1758     3.9118     3.9118    -0.0000
 79 C      6.1534     6.0000    -0.1534     3.8856     3.8856     0.0000
 80 H      0.9200     1.0000     0.0800     0.9733     0.9733     0.0000
 81 H      0.9279     1.0000     0.0721     0.9791     0.9791    -0.0000
 82 H      0.9081     1.0000     0.0919     0.9724     0.9724    -0.0000
 83 H      0.9532     1.0000     0.0468     1.0001     1.0001     0.0000
 84 H      0.9199     1.0000     0.0801     0.9757     0.9757    -0.0000
 85 H      0.9040     1.0000     0.0960     0.9690     0.9690    -0.0000
 86 H      0.9120     1.0000     0.0880     0.9746     0.9746    -0.0000
 87 H      0.9087     1.0000     0.0913     0.9766     0.9766     0.0000
 88 H      0.9097     1.0000     0.0903     0.9783     0.9783     0.0000
 89 H      0.9296     1.0000     0.0704     0.9822     0.9822     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9687 B(  0-C ,  4-C ) :   0.9734 B(  0-C ,  5-H ) :   0.9954 
B(  0-C ,  6-H ) :   0.9943 B(  1-C ,  2-C ) :   0.9672 B(  1-C ,  7-H ) :   0.9999 
B(  1-C ,  8-H ) :   0.9949 B(  2-C ,  3-C ) :   0.9754 B(  2-C ,  9-H ) :   0.9942 
B(  2-C , 10-H ) :   1.0162 B(  3-C ,  4-C ) :   0.9669 B(  3-C , 11-H ) :   0.9839 
B(  3-C , 12-H ) :   1.0126 B(  4-C , 13-H ) :   0.9873 B(  4-C , 14-H ) :   0.9867 
B( 15-C , 16-C ) :   0.9734 B( 15-C , 19-C ) :   0.9909 B( 15-C , 20-H ) :   0.9862 
B( 15-C , 21-H ) :   0.9918 B( 16-C , 17-C ) :   0.9557 B( 16-C , 22-H ) :   1.0057 
B( 16-C , 23-H ) :   0.9885 B( 17-C , 18-C ) :   0.9477 B( 17-C , 24-H ) :   0.9944 
B( 17-C , 25-H ) :   1.0043 B( 18-C , 19-C ) :   0.9577 B( 18-C , 26-H ) :   0.9998 
B( 18-C , 27-H ) :   0.9877 B( 19-C , 28-H ) :   0.9964 B( 19-C , 29-H ) :   0.9894 
B( 30-C , 31-C ) :   0.9712 B( 30-C , 34-C ) :   0.9753 B( 30-C , 35-H ) :   0.9927 
B( 30-C , 36-H ) :   0.9857 B( 31-C , 32-C ) :   0.9658 B( 31-C , 37-H ) :   0.9968 
B( 31-C , 38-H ) :   0.9936 B( 32-C , 33-C ) :   0.9587 B( 32-C , 39-H ) :   0.9892 
B( 32-C , 40-H ) :   1.0037 B( 33-C , 34-C ) :   0.9697 B( 33-C , 41-H ) :   0.9864 
B( 33-C , 42-H ) :   0.9999 B( 34-C , 43-H ) :   0.9943 B( 34-C , 44-H ) :   0.9847 
B( 45-C , 46-C ) :   0.9704 B( 45-C , 49-C ) :   0.9624 B( 45-C , 50-H ) :   0.9946 
B( 45-C , 51-H ) :   0.9894 B( 46-C , 47-C ) :   0.9772 B( 46-C , 52-H ) :   0.9955 
B( 46-C , 53-H ) :   0.9829 B( 47-C , 48-C ) :   0.9891 B( 47-C , 54-H ) :   0.9766 
B( 47-C , 55-H ) :   0.9882 B( 48-C , 49-C ) :   0.9652 B( 48-C , 56-H ) :   0.9953 
B( 48-C , 57-H ) :   0.9911 B( 49-C , 58-H ) :   0.9980 B( 49-C , 59-H ) :   0.9879 
B( 60-C , 61-C ) :   0.9648 B( 60-C , 64-C ) :   0.9780 B( 60-C , 65-H ) :   0.9877 
B( 60-C , 66-H ) :   0.9993 B( 61-C , 62-C ) :   0.9790 B( 61-C , 67-H ) :   0.9928 
B( 61-C , 68-H ) :   0.9895 B( 62-C , 63-C ) :   0.9524 B( 62-C , 69-H ) :   0.9802 
B( 62-C , 70-H ) :   1.0029 B( 63-C , 64-C ) :   0.9895 B( 63-C , 71-H ) :   0.9852 
B( 63-C , 72-H ) :   0.9941 B( 64-C , 73-H ) :   0.9946 B( 64-C , 74-H ) :   0.9913 
B( 75-C , 76-C ) :   0.9655 B( 75-C , 79-C ) :   0.9639 B( 75-C , 80-H ) :   0.9921 
B( 75-C , 81-H ) :   1.0032 B( 76-C , 77-C ) :   0.9730 B( 76-C , 82-H ) :   0.9895 
B( 76-C , 83-H ) :   0.9896 B( 77-C , 78-C ) :   0.9751 B( 77-C , 84-H ) :   0.9945 
B( 77-C , 85-H ) :   0.9849 B( 78-C , 79-C ) :   0.9721 B( 78-C , 86-H ) :   0.9993 
B( 78-C , 87-H ) :   0.9910 B( 79-C , 88-H ) :   0.9926 B( 79-C , 89-H ) :   0.9977 


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

Total SCF time: 0 days 0 hours 4 min 9 sec 

Total time                  ....     249.829 sec
Sum of individual times     ....     245.813 sec  ( 98.4%)

Fock matrix formation       ....     231.174 sec  ( 92.5%)
  Split-RI-J                ....      21.372 sec  (  9.2% of F)
  Chain of spheres X        ....     208.851 sec  ( 90.3% of F)
Diagonalization             ....       2.163 sec  (  0.9%)
Density matrix formation    ....       0.308 sec  (  0.1%)
Population analysis         ....       0.540 sec  (  0.2%)
Initial guess               ....       2.370 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.726 sec  (  0.7%)
SOSCF solution              ....       1.963 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 299.8 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 (    0.124 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.889 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 (    1.739 sec)
  Aux angular momentum 1               ... done (    2.720 sec)
  Aux angular momentum 2               ... done (    2.827 sec)
  Aux angular momentum 3               ... done (    1.872 sec)
  Aux angular momentum 4               ... done (    0.769 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.264 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.773 sec

IA-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     5.749 sec

  Phase 2 completed in     7.176 sec
RI-Integral transformation completed in    17.449 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 =  1275.727 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.068546760 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                  ...    24038
Total number of batches                      ...      416
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4102.1 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6320e-01 (   9.5 sec)
     CP-SCF ITERATION   1:   3.4577e-02 (   9.7 sec)
     CP-SCF ITERATION   2:   7.8458e-03 (   9.7 sec)
     CP-SCF ITERATION   3:   1.5140e-03 (   9.7 sec)
     CP-SCF ITERATION   4:   4.2268e-04 (   9.8 sec)
     CP-SCF ITERATION   5:   8.6301e-05 (   9.7 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                  ...   402154
Total number of batches                      ...     6331
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4468
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 :   -0.217746
   1 C :   -0.143890
   2 C :   -0.132510
   3 C :   -0.153018
   4 C :   -0.111445
   5 H :    0.083133
   6 H :    0.072919
   7 H :    0.082636
   8 H :    0.087173
   9 H :    0.084985
  10 H :    0.062956
  11 H :    0.086147
  12 H :    0.056795
  13 H :    0.078821
  14 H :    0.063862
  15 C :   -0.164190
  16 C :   -0.144777
  17 C :   -0.150552
  18 C :   -0.161026
  19 C :   -0.163042
  20 H :    0.090001
  21 H :    0.081184
  22 H :    0.059850
  23 H :    0.098596
  24 H :    0.067897
  25 H :    0.061959
  26 H :    0.057983
  27 H :    0.093220
  28 H :    0.087638
  29 H :    0.084434
  30 C :   -0.180887
  31 C :   -0.140728
  32 C :   -0.129895
  33 C :   -0.217069
  34 C :   -0.160342
  35 H :    0.076277
  36 H :    0.099734
  37 H :    0.055530
  38 H :    0.087358
  39 H :    0.082948
  40 H :    0.072439
  41 H :    0.103906
  42 H :    0.074305
  43 H :    0.085132
  44 H :    0.091836
  45 C :   -0.154177
  46 C :   -0.185614
  47 C :   -0.153996
  48 C :   -0.162569
  49 C :   -0.216012
  50 H :    0.073720
  51 H :    0.089459
  52 H :    0.084632
  53 H :    0.091136
  54 H :    0.105990
  55 H :    0.075105
  56 H :    0.086398
  57 H :    0.094148
  58 H :    0.079236
  59 H :    0.094208
  60 C :   -0.106852
  61 C :   -0.187407
  62 C :   -0.237326
  63 C :   -0.093690
  64 C :   -0.200122
  65 H :    0.098051
  66 H :    0.065925
  67 H :    0.080678
  68 H :    0.085364
  69 H :    0.105221
  70 H :    0.083131
  71 H :    0.090224
  72 H :    0.052311
  73 H :    0.082076
  74 H :    0.085705
  75 C :   -0.180519
  76 C :   -0.128181
  77 C :   -0.198294
  78 C :   -0.183499
  79 C :   -0.160437
  80 H :    0.084149
  81 H :    0.076203
  82 H :    0.096096
  83 H :    0.049820
  84 H :    0.084181
  85 H :    0.099842
  86 H :    0.091783
  87 H :    0.095128
  88 H :    0.094297
  89 H :    0.073942
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.244101
   1 C :   -0.243758
   2 C :   -0.232936
   3 C :   -0.249026
   4 C :   -0.247524
   5 H :    0.112271
   6 H :    0.124556
   7 H :    0.121699
   8 H :    0.122498
   9 H :    0.113239
  10 H :    0.126591
  11 H :    0.129473
  12 H :    0.120333
  13 H :    0.126570
  14 H :    0.125984
  15 C :   -0.253678
  16 C :   -0.240600
  17 C :   -0.233673
  18 C :   -0.259092
  19 C :   -0.250958
  20 H :    0.119730
  21 H :    0.129216
  22 H :    0.127279
  23 H :    0.121518
  24 H :    0.113333
  25 H :    0.121577
  26 H :    0.129467
  27 H :    0.114790
  28 H :    0.134324
  29 H :    0.128924
  30 C :   -0.235070
  31 C :   -0.252569
  32 C :   -0.251197
  33 C :   -0.237904
  34 C :   -0.239328
  35 H :    0.120451
  36 H :    0.120719
  37 H :    0.113825
  38 H :    0.124132
  39 H :    0.120505
  40 H :    0.125559
  41 H :    0.114042
  42 H :    0.121247
  43 H :    0.120116
  44 H :    0.129898
  45 C :   -0.257266
  46 C :   -0.232452
  47 C :   -0.253463
  48 C :   -0.252695
  49 C :   -0.234283
  50 H :    0.120297
  51 H :    0.120542
  52 H :    0.117311
  53 H :    0.127236
  54 H :    0.128804
  55 H :    0.132343
  56 H :    0.126166
  57 H :    0.120383
  58 H :    0.122277
  59 H :    0.116207
  60 C :   -0.263445
  61 C :   -0.240352
  62 C :   -0.239875
  63 C :   -0.215251
  64 C :   -0.252738
  65 H :    0.122406
  66 H :    0.123394
  67 H :    0.119713
  68 H :    0.122486
  69 H :    0.117858
  70 H :    0.123221
  71 H :    0.110682
  72 H :    0.120828
  73 H :    0.125840
  74 H :    0.122841
  75 C :   -0.247752
  76 C :   -0.246631
  77 C :   -0.249142
  78 C :   -0.235296
  79 C :   -0.246911
  80 H :    0.125635
  81 H :    0.121123
  82 H :    0.128448
  83 H :    0.122836
  84 H :    0.133637
  85 H :    0.118236
  86 H :    0.119220
  87 H :    0.121910
  88 H :    0.119489
  89 H :    0.113729

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.759366  s :     2.759366
      pz      :     0.990022  p :     2.997517
      px      :     0.998866
      py      :     1.008629
      dz2     :     0.062996  d :     0.438174
      dxz     :     0.100478
      dyz     :     0.121389
      dx2y2   :     0.089056
      dxy     :     0.064255
      f0      :     0.007358  f :     0.049044
      f+1     :     0.012394
      f-1     :     0.002884
      f+2     :     0.007727
      f-2     :     0.006503
      f+3     :     0.004852
      f-3     :     0.007326
  1 C s       :     2.746868  s :     2.746868
      pz      :     0.997133  p :     2.993661
      px      :     0.989568
      py      :     1.006960
      dz2     :     0.118744  d :     0.451278
      dxz     :     0.109322
      dyz     :     0.075203
      dx2y2   :     0.038099
      dxy     :     0.109910
      f0      :     0.009408  f :     0.051952
      f+1     :     0.009827
      f-1     :     0.008165
      f+2     :     0.008940
      f-2     :     0.006747
      f+3     :     0.006268
      f-3     :     0.002596
  2 C s       :     2.741082  s :     2.741082
      pz      :     0.999509  p :     3.004691
      px      :     0.991684
      py      :     1.013498
      dz2     :     0.080020  d :     0.436157
      dxz     :     0.110009
      dyz     :     0.084602
      dx2y2   :     0.084487
      dxy     :     0.077039
      f0      :     0.010475  f :     0.051007
      f+1     :     0.008416
      f-1     :     0.004982
      f+2     :     0.006354
      f-2     :     0.008051
      f+3     :     0.004998
      f-3     :     0.007731
  3 C s       :     2.760919  s :     2.760919
      pz      :     0.997139  p :     2.985395
      px      :     0.987047
      py      :     1.001210
      dz2     :     0.099596  d :     0.452351
      dxz     :     0.113155
      dyz     :     0.073246
      dx2y2   :     0.073045
      dxy     :     0.093309
      f0      :     0.008688  f :     0.050361
      f+1     :     0.010092
      f-1     :     0.006414
      f+2     :     0.007077
      f-2     :     0.005568
      f+3     :     0.007152
      f-3     :     0.005369
  4 C s       :     2.758950  s :     2.758950
      pz      :     1.005169  p :     2.997101
      px      :     0.986742
      py      :     1.005191
      dz2     :     0.105677  d :     0.441639
      dxz     :     0.109809
      dyz     :     0.071598
      dx2y2   :     0.096999
      dxy     :     0.057555
      f0      :     0.008098  f :     0.049835
      f+1     :     0.009323
      f-1     :     0.007696
      f+2     :     0.006179
      f-2     :     0.008686
      f+3     :     0.003350
      f-3     :     0.006503
  5 H s       :     0.817129  s :     0.817129
      pz      :     0.023143  p :     0.070600
      px      :     0.016377
      py      :     0.031080
  6 H s       :     0.814530  s :     0.814530
      pz      :     0.021154  p :     0.060914
      px      :     0.013190
      py      :     0.026570
  7 H s       :     0.808261  s :     0.808261
      pz      :     0.016590  p :     0.070040
      px      :     0.022215
      py      :     0.031236
  8 H s       :     0.813193  s :     0.813193
      pz      :     0.016152  p :     0.064309
      px      :     0.022024
      py      :     0.026133
  9 H s       :     0.811193  s :     0.811193
      pz      :     0.026285  p :     0.075568
      px      :     0.021838
      py      :     0.027445
 10 H s       :     0.803418  s :     0.803418
      pz      :     0.017486  p :     0.069991
      px      :     0.016174
      py      :     0.036331
 11 H s       :     0.813389  s :     0.813389
      pz      :     0.022955  p :     0.057138
      px      :     0.015449
      py      :     0.018733
 12 H s       :     0.816212  s :     0.816212
      pz      :     0.013750  p :     0.063455
      px      :     0.018078
      py      :     0.031627
 13 H s       :     0.809313  s :     0.809313
      pz      :     0.013461  p :     0.064116
      px      :     0.014381
      py      :     0.036274
 14 H s       :     0.808787  s :     0.808787
      pz      :     0.017638  p :     0.065229
      px      :     0.028301
      py      :     0.019290
 15 C s       :     2.760591  s :     2.760591
      pz      :     1.002440  p :     3.005830
      px      :     1.005012
      py      :     0.998377
      dz2     :     0.070727  d :     0.437373
      dxz     :     0.100479
      dyz     :     0.107834
      dx2y2   :     0.065243
      dxy     :     0.093090
      f0      :     0.008900  f :     0.049884
      f+1     :     0.004957
      f-1     :     0.007250
      f+2     :     0.008022
      f-2     :     0.008002
      f+3     :     0.006134
      f-3     :     0.006619
 16 C s       :     2.779408  s :     2.779408
      pz      :     1.000320  p :     2.990298
      px      :     1.000349
      py      :     0.989629
      dz2     :     0.095556  d :     0.423736
      dxz     :     0.058562
      dyz     :     0.084929
      dx2y2   :     0.111623
      dxy     :     0.073066
      f0      :     0.003974  f :     0.047157
      f+1     :     0.007260
      f-1     :     0.007522
      f+2     :     0.006420
      f-2     :     0.008036
      f+3     :     0.008927
      f-3     :     0.005017
 17 C s       :     2.774875  s :     2.774875
      pz      :     1.003724  p :     3.011705
      px      :     1.017773
      py      :     0.990209
      dz2     :     0.081827  d :     0.402929
      dxz     :     0.073280
      dyz     :     0.095014
      dx2y2   :     0.053767
      dxy     :     0.099042
      f0      :     0.006938  f :     0.044164
      f+1     :     0.004833
      f-1     :     0.008709
      f+2     :     0.005529
      f-2     :     0.005965
      f+3     :     0.004720
      f-3     :     0.007470
 18 C s       :     2.765705  s :     2.765705
      pz      :     0.998134  p :     2.998383
      px      :     0.991381
      py      :     1.008868
      dz2     :     0.098367  d :     0.445138
      dxz     :     0.066441
      dyz     :     0.101169
      dx2y2   :     0.080935
      dxy     :     0.098226
      f0      :     0.006944  f :     0.049865
      f+1     :     0.006903
      f-1     :     0.008061
      f+2     :     0.007414
      f-2     :     0.005161
      f+3     :     0.007289
      f-3     :     0.008093
 19 C s       :     2.774613  s :     2.774613
      pz      :     0.990994  p :     2.989489
      px      :     0.989822
      py      :     1.008673
      dz2     :     0.099334  d :     0.436760
      dxz     :     0.048144
      dyz     :     0.087844
      dx2y2   :     0.117589
      dxy     :     0.083849
      f0      :     0.005911  f :     0.050096
      f+1     :     0.005951
      f-1     :     0.005892
      f+2     :     0.009850
      f-2     :     0.005680
      f+3     :     0.010783
      f-3     :     0.006030
 20 H s       :     0.810861  s :     0.810861
      pz      :     0.021184  p :     0.069409
      px      :     0.029136
      py      :     0.019089
 21 H s       :     0.808498  s :     0.808498
      pz      :     0.020916  p :     0.062286
      px      :     0.018679
      py      :     0.022691
 22 H s       :     0.812699  s :     0.812699
      pz      :     0.028857  p :     0.060021
      px      :     0.017905
      py      :     0.013259
 23 H s       :     0.815177  s :     0.815177
      pz      :     0.013494  p :     0.063305
      px      :     0.036755
      py      :     0.013056
 24 H s       :     0.819328  s :     0.819328
      pz      :     0.025803  p :     0.067340
      px      :     0.020441
      py      :     0.021096
 25 H s       :     0.809584  s :     0.809584
      pz      :     0.015963  p :     0.068839
      px      :     0.031232
      py      :     0.021644
 26 H s       :     0.811730  s :     0.811730
      pz      :     0.012301  p :     0.058804
      px      :     0.030993
      py      :     0.015509
 27 H s       :     0.815714  s :     0.815714
      pz      :     0.031303  p :     0.069496
      px      :     0.019519
      py      :     0.018674
 28 H s       :     0.808172  s :     0.808172
      pz      :     0.012636  p :     0.057503
      px      :     0.032281
      py      :     0.012587
 29 H s       :     0.809583  s :     0.809583
      pz      :     0.033619  p :     0.061492
      px      :     0.013211
      py      :     0.014662
 30 C s       :     2.763133  s :     2.763133
      pz      :     0.991990  p :     3.009389
      px      :     1.019655
      py      :     0.997744
      dz2     :     0.076926  d :     0.416452
      dxz     :     0.080646
      dyz     :     0.113958
      dx2y2   :     0.056154
      dxy     :     0.088767
      f0      :     0.008896  f :     0.046096
      f+1     :     0.004412
      f-1     :     0.008003
      f+2     :     0.006359
      f-2     :     0.008010
      f+3     :     0.004707
      f-3     :     0.005708
 31 C s       :     2.747223  s :     2.747223
      pz      :     0.990341  p :     3.010123
      px      :     1.011770
      py      :     1.008012
      dz2     :     0.092962  d :     0.444452
      dxz     :     0.097666
      dyz     :     0.084684
      dx2y2   :     0.067380
      dxy     :     0.101759
      f0      :     0.007923  f :     0.050770
      f+1     :     0.007014
      f-1     :     0.008084
      f+2     :     0.006429
      f-2     :     0.006919
      f+3     :     0.006818
      f-3     :     0.007583
 32 C s       :     2.770635  s :     2.770635
      pz      :     0.988173  p :     2.988555
      px      :     1.001911
      py      :     0.998472
      dz2     :     0.070986  d :     0.443029
      dxz     :     0.063960
      dyz     :     0.121906
      dx2y2   :     0.105742
      dxy     :     0.080435
      f0      :     0.005235  f :     0.048978
      f+1     :     0.005593
      f-1     :     0.007836
      f+2     :     0.006933
      f-2     :     0.008304
      f+3     :     0.006394
      f-3     :     0.008683
 33 C s       :     2.789447  s :     2.789447
      pz      :     1.002832  p :     3.002253
      px      :     1.012194
      py      :     0.987227
      dz2     :     0.060386  d :     0.403220
      dxz     :     0.081611
      dyz     :     0.109394
      dx2y2   :     0.057857
      dxy     :     0.093972
      f0      :     0.006133  f :     0.042984
      f+1     :     0.006008
      f-1     :     0.006803
      f+2     :     0.005015
      f-2     :     0.006846
      f+3     :     0.007103
      f-3     :     0.005077
 34 C s       :     2.788617  s :     2.788617
      pz      :     1.005782  p :     2.998261
      px      :     0.995476
      py      :     0.997003
      dz2     :     0.108423  d :     0.408542
      dxz     :     0.036875
      dyz     :     0.074673
      dx2y2   :     0.094560
      dxy     :     0.094011
      f0      :     0.004803  f :     0.043908
      f+1     :     0.005098
      f-1     :     0.006184
      f+2     :     0.006251
      f-2     :     0.008114
      f+3     :     0.006132
      f-3     :     0.007326
 35 H s       :     0.807745  s :     0.807745
      pz      :     0.022191  p :     0.071804
      px      :     0.030678
      py      :     0.018934
 36 H s       :     0.811903  s :     0.811903
      pz      :     0.021487  p :     0.067378
      px      :     0.020326
      py      :     0.025565
 37 H s       :     0.812307  s :     0.812307
      pz      :     0.017714  p :     0.073868
      px      :     0.026218
      py      :     0.029936
 38 H s       :     0.805739  s :     0.805739
      pz      :     0.030890  p :     0.070129
      px      :     0.020615
      py      :     0.018624
 39 H s       :     0.815951  s :     0.815951
      pz      :     0.015592  p :     0.063544
      px      :     0.033542
      py      :     0.014410
 40 H s       :     0.811003  s :     0.811003
      pz      :     0.026648  p :     0.063438
      px      :     0.013290
      py      :     0.023500
 41 H s       :     0.819613  s :     0.819613
      pz      :     0.025780  p :     0.066345
      px      :     0.019831
      py      :     0.020734
 42 H s       :     0.816042  s :     0.816042
      pz      :     0.020140  p :     0.062711
      px      :     0.018286
      py      :     0.024285
 43 H s       :     0.813574  s :     0.813574
      pz      :     0.036290  p :     0.066310
      px      :     0.015919
      py      :     0.014100
 44 H s       :     0.815123  s :     0.815123
      pz      :     0.010854  p :     0.054978
      px      :     0.030628
      py      :     0.013496
 45 C s       :     2.770395  s :     2.770395
      pz      :     1.006002  p :     3.004086
      px      :     1.003854
      py      :     0.994230
      dz2     :     0.075720  d :     0.434547
      dxz     :     0.089546
      dyz     :     0.098851
      dx2y2   :     0.058377
      dxy     :     0.112053
      f0      :     0.006917  f :     0.048238
      f+1     :     0.005799
      f-1     :     0.007722
      f+2     :     0.005784
      f-2     :     0.007527
      f+3     :     0.006889
      f-3     :     0.007599
 46 C s       :     2.778820  s :     2.778820
      pz      :     1.004111  p :     2.998564
      px      :     1.015836
      py      :     0.978617
      dz2     :     0.098590  d :     0.410100
      dxz     :     0.068091
      dyz     :     0.073910
      dx2y2   :     0.074255
      dxy     :     0.095254
      f0      :     0.004864  f :     0.044968
      f+1     :     0.007144
      f-1     :     0.006016
      f+2     :     0.008636
      f-2     :     0.005903
      f+3     :     0.004850
      f-3     :     0.007557
 47 C s       :     2.768511  s :     2.768511
      pz      :     1.009288  p :     3.000346
      px      :     1.014632
      py      :     0.976426
      dz2     :     0.060608  d :     0.435876
      dxz     :     0.079263
      dyz     :     0.093753
      dx2y2   :     0.117023
      dxy     :     0.085229
      f0      :     0.004339  f :     0.048731
      f+1     :     0.005211
      f-1     :     0.007884
      f+2     :     0.007452
      f-2     :     0.005618
      f+3     :     0.010364
      f-3     :     0.007864
 48 C s       :     2.763386  s :     2.763386
      pz      :     1.003950  p :     3.002214
      px      :     1.015934
      py      :     0.982330
      dz2     :     0.054445  d :     0.438517
      dxz     :     0.094933
      dyz     :     0.111772
      dx2y2   :     0.081194
      dxy     :     0.096172
      f0      :     0.004196  f :     0.048577
      f+1     :     0.008341
      f-1     :     0.006839
      f+2     :     0.006322
      f-2     :     0.006391
      f+3     :     0.008080
      f-3     :     0.008408
 49 C s       :     2.792339  s :     2.792339
      pz      :     1.002094  p :     2.993017
      px      :     1.003919
      py      :     0.987004
      dz2     :     0.109707  d :     0.405632
      dxz     :     0.031530
      dyz     :     0.072330
      dx2y2   :     0.112190
      dxy     :     0.079874
      f0      :     0.005569  f :     0.043295
      f+1     :     0.004507
      f-1     :     0.005095
      f+2     :     0.005422
      f-2     :     0.008044
      f+3     :     0.007554
      f-3     :     0.007104
 50 H s       :     0.812529  s :     0.812529
      pz      :     0.018225  p :     0.067173
      px      :     0.026435
      py      :     0.022513
 51 H s       :     0.816757  s :     0.816757
      pz      :     0.025874  p :     0.062701
      px      :     0.018018
      py      :     0.018809
 52 H s       :     0.812400  s :     0.812400
      pz      :     0.015936  p :     0.070289
      px      :     0.032554
      py      :     0.021798
 53 H s       :     0.814469  s :     0.814469
      pz      :     0.029674  p :     0.058295
      px      :     0.016395
      py      :     0.012226
 54 H s       :     0.812290  s :     0.812290
      pz      :     0.017777  p :     0.058905
      px      :     0.028505
      py      :     0.012623
 55 H s       :     0.803673  s :     0.803673
      pz      :     0.030083  p :     0.063984
      px      :     0.013978
      py      :     0.019923
 56 H s       :     0.807462  s :     0.807462
      pz      :     0.029679  p :     0.066373
      px      :     0.014039
      py      :     0.022654
 57 H s       :     0.812944  s :     0.812944
      pz      :     0.023433  p :     0.066673
      px      :     0.023862
      py      :     0.019378
 58 H s       :     0.816555  s :     0.816555
      pz      :     0.034459  p :     0.061168
      px      :     0.013698
      py      :     0.013011
 59 H s       :     0.819966  s :     0.819966
      pz      :     0.013881  p :     0.063827
      px      :     0.036517
      py      :     0.013429
 60 C s       :     2.750768  s :     2.750768
      pz      :     1.003936  p :     3.005415
      px      :     0.982946
      py      :     1.018533
      dz2     :     0.084829  d :     0.455972
      dxz     :     0.049779
      dyz     :     0.113190
      dx2y2   :     0.119824
      dxy     :     0.088349
      f0      :     0.005251  f :     0.051290
      f+1     :     0.004953
      f-1     :     0.008835
      f+2     :     0.007848
      f-2     :     0.005333
      f+3     :     0.011219
      f-3     :     0.007851
 61 C s       :     2.781546  s :     2.781546
      pz      :     1.006871  p :     2.996147
      px      :     0.994617
      py      :     0.994659
      dz2     :     0.098003  d :     0.418192
      dxz     :     0.083431
      dyz     :     0.046132
      dx2y2   :     0.107104
      dxy     :     0.083522
      f0      :     0.005794  f :     0.044467
      f+1     :     0.007268
      f-1     :     0.002880
      f+2     :     0.006119
      f-2     :     0.007824
      f+3     :     0.008205
      f-3     :     0.006377
 62 C s       :     2.781973  s :     2.781973
      pz      :     1.017346  p :     3.012256
      px      :     0.997012
      py      :     0.997899
      dz2     :     0.080104  d :     0.401458
      dxz     :     0.055625
      dyz     :     0.078347
      dx2y2   :     0.079311
      dxy     :     0.108071
      f0      :     0.004268  f :     0.044187
      f+1     :     0.004073
      f-1     :     0.007819
      f+2     :     0.005130
      f-2     :     0.006871
      f+3     :     0.007230
      f-3     :     0.008796
 63 C s       :     2.779955  s :     2.779955
      pz      :     1.020325  p :     3.001213
      px      :     0.981151
      py      :     0.999737
      dz2     :     0.071987  d :     0.391938
      dxz     :     0.081968
      dyz     :     0.068427
      dx2y2   :     0.094173
      dxy     :     0.075383
      f0      :     0.004655  f :     0.042145
      f+1     :     0.006510
      f-1     :     0.004846
      f+2     :     0.007156
      f-2     :     0.004898
      f+3     :     0.006538
      f-3     :     0.007542
 64 C s       :     2.768716  s :     2.768716
      pz      :     1.000592  p :     2.990963
      px      :     0.970937
      py      :     1.019434
      dz2     :     0.057433  d :     0.444684
      dxz     :     0.073141
      dyz     :     0.102215
      dx2y2   :     0.104386
      dxy     :     0.107509
      f0      :     0.006003  f :     0.048375
      f+1     :     0.004154
      f-1     :     0.004155
      f+2     :     0.007369
      f-2     :     0.006670
      f+3     :     0.009471
      f-3     :     0.010553
 65 H s       :     0.812488  s :     0.812488
      pz      :     0.015738  p :     0.065106
      px      :     0.035148
      py      :     0.014220
 66 H s       :     0.806442  s :     0.806442
      pz      :     0.032612  p :     0.070165
      px      :     0.016770
      py      :     0.020783
 67 H s       :     0.817218  s :     0.817218
      pz      :     0.015866  p :     0.063069
      px      :     0.014087
      py      :     0.033115
 68 H s       :     0.815112  s :     0.815112
      pz      :     0.034029  p :     0.062402
      px      :     0.015194
      py      :     0.013178
 69 H s       :     0.817865  s :     0.817865
      pz      :     0.015231  p :     0.064276
      px      :     0.029520
      py      :     0.019526
 70 H s       :     0.810156  s :     0.810156
      pz      :     0.032692  p :     0.066623
      px      :     0.014493
      py      :     0.019438
 71 H s       :     0.816552  s :     0.816552
      pz      :     0.035495  p :     0.072766
      px      :     0.020648
      py      :     0.016623
 72 H s       :     0.812558  s :     0.812558
      pz      :     0.021241  p :     0.066614
      px      :     0.015640
      py      :     0.029733
 73 H s       :     0.813249  s :     0.813249
      pz      :     0.031447  p :     0.060911
      px      :     0.014772
      py      :     0.014692
 74 H s       :     0.814492  s :     0.814492
      pz      :     0.022784  p :     0.062667
      px      :     0.019127
      py      :     0.020755
 75 C s       :     2.781817  s :     2.781817
      pz      :     1.014672  p :     2.991492
      px      :     0.983274
      py      :     0.993546
      dz2     :     0.109639  d :     0.428458
      dxz     :     0.036321
      dyz     :     0.083461
      dx2y2   :     0.120627
      dxy     :     0.078410
      f0      :     0.005464  f :     0.045985
      f+1     :     0.004891
      f-1     :     0.007088
      f+2     :     0.005779
      f-2     :     0.007716
      f+3     :     0.008124
      f-3     :     0.006923
 76 C s       :     2.773669  s :     2.773669
      pz      :     1.006106  p :     3.010024
      px      :     1.006669
      py      :     0.997249
      dz2     :     0.090707  d :     0.415962
      dxz     :     0.074682
      dyz     :     0.072574
      dx2y2   :     0.074139
      dxy     :     0.103861
      f0      :     0.006142  f :     0.046976
      f+1     :     0.007796
      f-1     :     0.003762
      f+2     :     0.006096
      f-2     :     0.008127
      f+3     :     0.006981
      f-3     :     0.008072
 77 C s       :     2.775518  s :     2.775518
      pz      :     1.011054  p :     3.003484
      px      :     1.000532
      py      :     0.991897
      dz2     :     0.071232  d :     0.423617
      dxz     :     0.072375
      dyz     :     0.095033
      dx2y2   :     0.091866
      dxy     :     0.093111
      f0      :     0.004715  f :     0.046524
      f+1     :     0.006295
      f-1     :     0.006080
      f+2     :     0.006958
      f-2     :     0.006287
      f+3     :     0.007163
      f-3     :     0.009025
 78 C s       :     2.775718  s :     2.775718
      pz      :     1.027822  p :     3.002555
      px      :     0.986690
      py      :     0.988043
      dz2     :     0.046401  d :     0.414131
      dxz     :     0.100191
      dyz     :     0.068533
      dx2y2   :     0.096997
      dxy     :     0.102009
      f0      :     0.004125  f :     0.042891
      f+1     :     0.004214
      f-1     :     0.004066
      f+2     :     0.006494
      f-2     :     0.006749
      f+3     :     0.010029
      f-3     :     0.007215
 79 C s       :     2.763835  s :     2.763835
      pz      :     1.024559  p :     3.011994
      px      :     0.994638
      py      :     0.992796
      dz2     :     0.073602  d :     0.425195
      dxz     :     0.098360
      dyz     :     0.066356
      dx2y2   :     0.108411
      dxy     :     0.078466
      f0      :     0.004905  f :     0.045888
      f+1     :     0.008118
      f-1     :     0.004475
      f+2     :     0.006886
      f-2     :     0.005595
      f+3     :     0.007494
      f-3     :     0.008414
 80 H s       :     0.818709  s :     0.818709
      pz      :     0.011288  p :     0.055656
      px      :     0.033975
      py      :     0.010393
 81 H s       :     0.811435  s :     0.811435
      pz      :     0.034871  p :     0.067441
      px      :     0.015732
      py      :     0.016838
 82 H s       :     0.805037  s :     0.805037
      pz      :     0.035747  p :     0.066515
      px      :     0.015372
      py      :     0.015396
 83 H s       :     0.809654  s :     0.809654
      pz      :     0.020161  p :     0.067509
      px      :     0.023321
      py      :     0.024028
 84 H s       :     0.807614  s :     0.807614
      pz      :     0.018470  p :     0.058749
      px      :     0.025495
      py      :     0.014785
 85 H s       :     0.814466  s :     0.814466
      pz      :     0.032052  p :     0.067298
      px      :     0.015028
      py      :     0.020217
 86 H s       :     0.811136  s :     0.811136
      pz      :     0.026343  p :     0.069644
      px      :     0.026006
      py      :     0.017295
 87 H s       :     0.815048  s :     0.815048
      pz      :     0.030594  p :     0.063042
      px      :     0.017897
      py      :     0.014551
 88 H s       :     0.814408  s :     0.814408
      pz      :     0.018583  p :     0.066104
      px      :     0.013848
      py      :     0.033673
 89 H s       :     0.814724  s :     0.814724
      pz      :     0.031303  p :     0.071546
      px      :     0.023345
      py      :     0.016899


                      *****************************
                      * 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      6.2177     6.0000    -0.2177     4.0330     3.7129     0.3201
  1 C      6.1439     6.0000    -0.1439     4.0085     3.6954     0.3131
  2 C      6.1325     6.0000    -0.1325     4.0368     3.7270     0.3097
  3 C      6.1530     6.0000    -0.1530     4.0256     3.7057     0.3198
  4 C      6.1114     6.0000    -0.1114     3.9636     3.6467     0.3170
  5 H      0.9169     1.0000     0.0831     0.9818     0.9305     0.0513
  6 H      0.9271     1.0000     0.0729     0.9901     0.9363     0.0538
  7 H      0.9174     1.0000     0.0826     0.9858     0.9363     0.0495
  8 H      0.9128     1.0000     0.0872     0.9826     0.9315     0.0512
  9 H      0.9150     1.0000     0.0850     0.9941     0.9473     0.0469
 10 H      0.9370     1.0000     0.0630     1.0004     0.9491     0.0513
 11 H      0.9139     1.0000     0.0861     0.9880     0.9338     0.0542
 12 H      0.9432     1.0000     0.0568     0.9939     0.9382     0.0557
 13 H      0.9212     1.0000     0.0788     0.9970     0.9458     0.0513
 14 H      0.9361     1.0000     0.0639     0.9998     0.9461     0.0537
 15 C      6.1642     6.0000    -0.1642     4.0373     3.7211     0.3161
 16 C      6.1448     6.0000    -0.1448     4.0043     3.6800     0.3243
 17 C      6.1506     6.0000    -0.1506     3.9873     3.6593     0.3280
 18 C      6.1610     6.0000    -0.1610     3.9585     3.6378     0.3207
 19 C      6.1630     6.0000    -0.1630     4.0142     3.6927     0.3215
 20 H      0.9100     1.0000     0.0900     0.9878     0.9389     0.0489
 21 H      0.9188     1.0000     0.0812     0.9866     0.9342     0.0524
 22 H      0.9402     1.0000     0.0598     0.9881     0.9310     0.0571
 23 H      0.9014     1.0000     0.0986     0.9828     0.9320     0.0508
 24 H      0.9321     1.0000     0.0679     1.0024     0.9493     0.0531
 25 H      0.9380     1.0000     0.0620     1.0215     0.9700     0.0515
 26 H      0.9420     1.0000     0.0580     0.9944     0.9376     0.0567
 27 H      0.9068     1.0000     0.0932     0.9826     0.9328     0.0498
 28 H      0.9124     1.0000     0.0876     0.9813     0.9266     0.0547
 29 H      0.9156     1.0000     0.0844     0.9917     0.9394     0.0523
 30 C      6.1809     6.0000    -0.1809     4.0154     3.6978     0.3176
 31 C      6.1407     6.0000    -0.1407     3.9955     3.6825     0.3130
 32 C      6.1299     6.0000    -0.1299     3.9767     3.6586     0.3181
 33 C      6.2171     6.0000    -0.2171     4.0068     3.6771     0.3297
 34 C      6.1603     6.0000    -0.1603     3.9894     3.6653     0.3241
 35 H      0.9237     1.0000     0.0763     0.9950     0.9433     0.0516
 36 H      0.9003     1.0000     0.0997     0.9806     0.9309     0.0497
 37 H      0.9445     1.0000     0.0555     1.0097     0.9581     0.0517
 38 H      0.9126     1.0000     0.0874     0.9863     0.9365     0.0498
 39 H      0.9171     1.0000     0.0829     0.9846     0.9328     0.0519
 40 H      0.9276     1.0000     0.0724     0.9915     0.9388     0.0527
 41 H      0.8961     1.0000     0.1039     0.9822     0.9316     0.0507
 42 H      0.9257     1.0000     0.0743     0.9857     0.9315     0.0542
 43 H      0.9149     1.0000     0.0851     0.9919     0.9404     0.0516
 44 H      0.9082     1.0000     0.0918     0.9804     0.9252     0.0552
 45 C      6.1542     6.0000    -0.1542     3.9753     3.6561     0.3191
 46 C      6.1856     6.0000    -0.1856     4.0180     3.6939     0.3241
 47 C      6.1540     6.0000    -0.1540     4.0124     3.6898     0.3226
 48 C      6.1626     6.0000    -0.1626     4.0222     3.7059     0.3164
 49 C      6.2160     6.0000    -0.2160     3.9921     3.6610     0.3311
 50 H      0.9263     1.0000     0.0737     0.9895     0.9375     0.0520
 51 H      0.9105     1.0000     0.0895     0.9815     0.9298     0.0516
 52 H      0.9154     1.0000     0.0846     0.9977     0.9471     0.0506
 53 H      0.9089     1.0000     0.0911     0.9807     0.9261     0.0546
 54 H      0.8940     1.0000     0.1060     0.9750     0.9230     0.0520
 55 H      0.9249     1.0000     0.0751     0.9875     0.9329     0.0545
 56 H      0.9136     1.0000     0.0864     0.9880     0.9364     0.0517
 57 H      0.9059     1.0000     0.0941     0.9828     0.9324     0.0504
 58 H      0.9208     1.0000     0.0792     0.9837     0.9291     0.0546
 59 H      0.9058     1.0000     0.0942     0.9829     0.9307     0.0522
 60 C      6.1069     6.0000    -0.1069     3.9838     3.6749     0.3089
 61 C      6.1874     6.0000    -0.1874     4.0103     3.6832     0.3271
 62 C      6.2373     6.0000    -0.2373     4.0056     3.6787     0.3269
 63 C      6.0937     6.0000    -0.0937     3.9675     3.6452     0.3223
 64 C      6.2001     6.0000    -0.2001     4.0561     3.7358     0.3203
 65 H      0.9019     1.0000     0.0981     0.9866     0.9366     0.0501
 66 H      0.9341     1.0000     0.0659     0.9883     0.9373     0.0510
 67 H      0.9193     1.0000     0.0807     0.9831     0.9303     0.0529
 68 H      0.9146     1.0000     0.0854     0.9846     0.9320     0.0526
 69 H      0.8948     1.0000     0.1052     0.9807     0.9278     0.0529
 70 H      0.9169     1.0000     0.0831     0.9843     0.9322     0.0521
 71 H      0.9098     1.0000     0.0902     0.9892     0.9401     0.0491
 72 H      0.9477     1.0000     0.0523     1.0069     0.9544     0.0525
 73 H      0.9179     1.0000     0.0821     0.9858     0.9324     0.0534
 74 H      0.9143     1.0000     0.0857     0.9815     0.9292     0.0523
 75 C      6.1805     6.0000    -0.1805     4.0106     3.6803     0.3303
 76 C      6.1282     6.0000    -0.1282     3.9674     3.6466     0.3207
 77 C      6.1983     6.0000    -0.1983     4.0131     3.6883     0.3249
 78 C      6.1835     6.0000    -0.1835     4.0228     3.6999     0.3229
 79 C      6.1604     6.0000    -0.1604     3.9935     3.6767     0.3168
 80 H      0.9159     1.0000     0.0841     0.9827     0.9266     0.0561
 81 H      0.9238     1.0000     0.0762     0.9888     0.9368     0.0519
 82 H      0.9039     1.0000     0.0961     0.9811     0.9310     0.0501
 83 H      0.9502     1.0000     0.0498     1.0122     0.9566     0.0556
 84 H      0.9158     1.0000     0.0842     0.9850     0.9306     0.0545
 85 H      0.9002     1.0000     0.0998     0.9781     0.9278     0.0503
 86 H      0.9082     1.0000     0.0918     0.9839     0.9332     0.0508
 87 H      0.9049     1.0000     0.0951     0.9857     0.9332     0.0525
 88 H      0.9057     1.0000     0.0943     0.9873     0.9369     0.0505
 89 H      0.9261     1.0000     0.0739     0.9925     0.9408     0.0516

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9086 B(  0-C ,  4-C ) :   0.9092 B(  0-C ,  5-H ) :   0.9555 
B(  0-C ,  6-H ) :   0.9516 B(  1-C ,  2-C ) :   0.9056 B(  1-C ,  7-H ) :   0.9608 
B(  1-C ,  8-H ) :   0.9542 B(  2-C ,  3-C ) :   0.9140 B(  2-C ,  9-H ) :   0.9575 
B(  2-C , 10-H ) :   0.9749 B(  3-C ,  4-C ) :   0.9067 B(  3-C , 11-H ) :   0.9407 
B(  3-C , 12-H ) :   0.9687 B(  4-C , 13-H ) :   0.9466 B(  4-C , 14-H ) :   0.9448 
B( 15-C , 16-C ) :   0.9121 B( 15-C , 19-C ) :   0.9283 B( 15-C , 20-H ) :   0.9481 
B( 15-C , 21-H ) :   0.9499 B( 16-C , 17-C ) :   0.8895 B( 16-C , 22-H ) :   0.9600 
B( 16-C , 23-H ) :   0.9479 B( 17-C , 18-C ) :   0.8853 B( 17-C , 24-H ) :   0.9525 
B( 17-C , 25-H ) :   0.9630 B( 18-C , 19-C ) :   0.8962 B( 18-C , 26-H ) :   0.9547 
B( 18-C , 27-H ) :   0.9485 B( 19-C , 28-H ) :   0.9522 B( 19-C , 29-H ) :   0.9479 
B( 30-C , 31-C ) :   0.9079 B( 30-C , 34-C ) :   0.9134 B( 30-C , 35-H ) :   0.9525 
B( 30-C , 36-H ) :   0.9464 B( 31-C , 32-C ) :   0.9060 B( 31-C , 37-H ) :   0.9573 
B( 31-C , 38-H ) :   0.9542 B( 32-C , 33-C ) :   0.8935 B( 32-C , 39-H ) :   0.9485 
B( 32-C , 40-H ) :   0.9618 B( 33-C , 34-C ) :   0.9050 B( 33-C , 41-H ) :   0.9462 
B( 33-C , 42-H ) :   0.9566 B( 34-C , 43-H ) :   0.9536 B( 34-C , 44-H ) :   0.9403 
B( 45-C , 46-C ) :   0.9082 B( 45-C , 49-C ) :   0.8988 B( 45-C , 50-H ) :   0.9538 
B( 45-C , 51-H ) :   0.9484 B( 46-C , 47-C ) :   0.9127 B( 46-C , 52-H ) :   0.9557 
B( 46-C , 53-H ) :   0.9396 B( 47-C , 48-C ) :   0.9305 B( 47-C , 54-H ) :   0.9349 
B( 47-C , 55-H ) :   0.9449 B( 48-C , 49-C ) :   0.8987 B( 48-C , 56-H ) :   0.9545 
B( 48-C , 57-H ) :   0.9512 B( 49-C , 58-H ) :   0.9544 B( 49-C , 59-H ) :   0.9464 
B( 60-C , 61-C ) :   0.9020 B( 60-C , 64-C ) :   0.9198 B( 60-C , 65-H ) :   0.9483 
B( 60-C , 66-H ) :   0.9594 B( 61-C , 62-C ) :   0.9152 B( 61-C , 67-H ) :   0.9507 
B( 61-C , 68-H ) :   0.9477 B( 62-C , 63-C ) :   0.8873 B( 62-C , 69-H ) :   0.9390 
B( 62-C , 70-H ) :   0.9608 B( 63-C , 64-C ) :   0.9235 B( 63-C , 71-H ) :   0.9466 
B( 63-C , 72-H ) :   0.9524 B( 64-C , 73-H ) :   0.9521 B( 64-C , 74-H ) :   0.9499 
B( 75-C , 76-C ) :   0.8999 B( 75-C , 79-C ) :   0.9020 B( 75-C , 80-H ) :   0.9468 
B( 75-C , 81-H ) :   0.9619 B( 76-C , 77-C ) :   0.9096 B( 76-C , 82-H ) :   0.9490 
B( 76-C , 83-H ) :   0.9473 B( 77-C , 78-C ) :   0.9124 B( 77-C , 84-H ) :   0.9505 
B( 77-C , 85-H ) :   0.9450 B( 78-C , 79-C ) :   0.9087 B( 78-C , 86-H ) :   0.9590 
B( 78-C , 87-H ) :   0.9491 B( 79-C , 88-H ) :   0.9527 B( 79-C , 89-H ) :   0.9576 



                *******************************************
                * 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 :   -0.261592
   1 C :   -0.194200
   2 C :   -0.201093
   3 C :   -0.195539
   4 C :   -0.178884
   5 H :    0.107969
   6 H :    0.099992
   7 H :    0.107020
   8 H :    0.112081
   9 H :    0.108068
  10 H :    0.103557
  11 H :    0.108631
  12 H :    0.084517
  13 H :    0.107175
  14 H :    0.096304
  15 C :   -0.216060
  16 C :   -0.194756
  17 C :   -0.216910
  18 C :   -0.216557
  19 C :   -0.203424
  20 H :    0.112011
  21 H :    0.107960
  22 H :    0.088366
  23 H :    0.118396
  24 H :    0.095919
  25 H :    0.099107
  26 H :    0.089922
  27 H :    0.117184
  28 H :    0.110030
  29 H :    0.107837
  30 C :   -0.231674
  31 C :   -0.203776
  32 C :   -0.184712
  33 C :   -0.257105
  34 C :   -0.205496
  35 H :    0.104869
  36 H :    0.121471
  37 H :    0.094735
  38 H :    0.111143
  39 H :    0.105492
  40 H :    0.099569
  41 H :    0.124721
  42 H :    0.100152
  43 H :    0.109315
  44 H :    0.112566
  45 C :   -0.205698
  46 C :   -0.230688
  47 C :   -0.211306
  48 C :   -0.210755
  49 C :   -0.254907
  50 H :    0.101518
  51 H :    0.112835
  52 H :    0.110869
  53 H :    0.111408
  54 H :    0.123684
  55 H :    0.106653
  56 H :    0.110947
  57 H :    0.117295
  58 H :    0.104422
  59 H :    0.116621
  60 C :   -0.169993
  61 C :   -0.231738
  62 C :   -0.276788
  63 C :   -0.158689
  64 C :   -0.242198
  65 H :    0.121156
  66 H :    0.095383
  67 H :    0.105459
  68 H :    0.108662
  69 H :    0.128682
  70 H :    0.111034
  71 H :    0.113169
  72 H :    0.079211
  73 H :    0.109035
  74 H :    0.109195
  75 C :   -0.225385
  76 C :   -0.185587
  77 C :   -0.245409
  78 C :   -0.232071
  79 C :   -0.214825
  80 H :    0.108619
  81 H :    0.101051
  82 H :    0.119040
  83 H :    0.078404
  84 H :    0.110999
  85 H :    0.121815
  86 H :    0.116465
  87 H :    0.119559
  88 H :    0.117648
  89 H :    0.100898
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.263337
   1 C :   -0.262665
   2 C :   -0.252029
   3 C :   -0.269181
   4 C :   -0.267304
   5 H :    0.120691
   6 H :    0.135455
   7 H :    0.130889
   8 H :    0.132735
   9 H :    0.121311
  10 H :    0.135606
  11 H :    0.141878
  12 H :    0.129369
  13 H :    0.135977
  14 H :    0.135796
  15 C :   -0.273154
  16 C :   -0.260084
  17 C :   -0.253553
  18 C :   -0.279294
  19 C :   -0.270617
  20 H :    0.128557
  21 H :    0.139415
  22 H :    0.137672
  23 H :    0.131280
  24 H :    0.121721
  25 H :    0.131340
  26 H :    0.141311
  27 H :    0.123408
  28 H :    0.144805
  29 H :    0.139363
  30 C :   -0.254298
  31 C :   -0.271666
  32 C :   -0.270417
  33 C :   -0.257278
  34 C :   -0.259205
  35 H :    0.129495
  36 H :    0.129616
  37 H :    0.122400
  38 H :    0.132789
  39 H :    0.130444
  40 H :    0.135711
  41 H :    0.123444
  42 H :    0.131557
  43 H :    0.129582
  44 H :    0.141691
  45 C :   -0.276664
  46 C :   -0.251963
  47 C :   -0.273522
  48 C :   -0.272595
  49 C :   -0.253665
  50 H :    0.130333
  51 H :    0.130324
  52 H :    0.126235
  53 H :    0.136981
  54 H :    0.138771
  55 H :    0.142772
  56 H :    0.136006
  57 H :    0.129111
  58 H :    0.133185
  59 H :    0.126081
  60 C :   -0.282638
  61 C :   -0.260192
  62 C :   -0.259194
  63 C :   -0.234305
  64 C :   -0.272160
  65 H :    0.132313
  66 H :    0.132533
  67 H :    0.129950
  68 H :    0.132719
  69 H :    0.127135
  70 H :    0.132802
  71 H :    0.118889
  72 H :    0.129951
  73 H :    0.137172
  74 H :    0.132878
  75 C :   -0.266945
  76 C :   -0.265906
  77 C :   -0.268775
  78 C :   -0.254726
  79 C :   -0.265941
  80 H :    0.136912
  81 H :    0.130697
  82 H :    0.137410
  83 H :    0.131558
  84 H :    0.145400
  85 H :    0.126829
  86 H :    0.128306
  87 H :    0.132874
  88 H :    0.129435
  89 H :    0.122405

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.765205  s :     2.765205
      pz      :     0.996455  p :     3.020465
      px      :     1.000939
      py      :     1.023072
      dz2     :     0.064082  d :     0.428877
      dxz     :     0.097406
      dyz     :     0.116335
      dx2y2   :     0.085568
      dxy     :     0.065485
      f0      :     0.007285  f :     0.048790
      f+1     :     0.012554
      f-1     :     0.002842
      f+2     :     0.007410
      f-2     :     0.006571
      f+3     :     0.004837
      f-3     :     0.007290
  1 C s       :     2.752145  s :     2.752145
      pz      :     0.998131  p :     3.016650
      px      :     0.997340
      py      :     1.021179
      dz2     :     0.116833  d :     0.442181
      dxz     :     0.106427
      dyz     :     0.076026
      dx2y2   :     0.037209
      dxy     :     0.105687
      f0      :     0.009454  f :     0.051690
      f+1     :     0.009758
      f-1     :     0.008094
      f+2     :     0.008961
      f-2     :     0.006769
      f+3     :     0.006046
      f-3     :     0.002607
  2 C s       :     2.746630  s :     2.746630
      pz      :     1.006230  p :     3.027945
      px      :     0.995218
      py      :     1.026497
      dz2     :     0.077905  d :     0.426679
      dxz     :     0.108908
      dyz     :     0.082439
      dx2y2   :     0.080106
      dxy     :     0.077321
      f0      :     0.010501  f :     0.050775
      f+1     :     0.008303
      f-1     :     0.005027
      f+2     :     0.006398
      f-2     :     0.007938
      f+3     :     0.004902
      f-3     :     0.007707
  3 C s       :     2.766750  s :     2.766750
      pz      :     1.003367  p :     3.009366
      px      :     0.991118
      py      :     1.014881
      dz2     :     0.097595  d :     0.442962
      dxz     :     0.112738
      dyz     :     0.070364
      dx2y2   :     0.070209
      dxy     :     0.092056
      f0      :     0.008751  f :     0.050104
      f+1     :     0.010060
      f-1     :     0.006293
      f+2     :     0.007062
      f-2     :     0.005514
      f+3     :     0.006968
      f-3     :     0.005455
  4 C s       :     2.765053  s :     2.765053
      pz      :     1.009133  p :     3.020697
      px      :     0.993660
      py      :     1.017903
      dz2     :     0.103783  d :     0.431981
      dxz     :     0.107560
      dyz     :     0.071222
      dx2y2   :     0.093071
      dxy     :     0.056345
      f0      :     0.008079  f :     0.049574
      f+1     :     0.009409
      f-1     :     0.007594
      f+2     :     0.006132
      f-2     :     0.008666
      f+3     :     0.003349
      f-3     :     0.006346
  5 H s       :     0.807253  s :     0.807253
      pz      :     0.023624  p :     0.072056
      px      :     0.017060
      py      :     0.031373
  6 H s       :     0.802235  s :     0.802235
      pz      :     0.021659  p :     0.062309
      px      :     0.013842
      py      :     0.026809
  7 H s       :     0.797565  s :     0.797565
      pz      :     0.017232  p :     0.071546
      px      :     0.022788
      py      :     0.031526
  8 H s       :     0.801474  s :     0.801474
      pz      :     0.016753  p :     0.065791
      px      :     0.022546
      py      :     0.026492
  9 H s       :     0.801536  s :     0.801536
      pz      :     0.026783  p :     0.077153
      px      :     0.022439
      py      :     0.027930
 10 H s       :     0.792810  s :     0.792810
      pz      :     0.018198  p :     0.071585
      px      :     0.016882
      py      :     0.036505
 11 H s       :     0.799610  s :     0.799610
      pz      :     0.023369  p :     0.058511
      px      :     0.015958
      py      :     0.019184
 12 H s       :     0.805774  s :     0.805774
      pz      :     0.014420  p :     0.064857
      px      :     0.018569
      py      :     0.031868
 13 H s       :     0.798563  s :     0.798563
      pz      :     0.014152  p :     0.065460
      px      :     0.015024
      py      :     0.036284
 14 H s       :     0.797547  s :     0.797547
      pz      :     0.018266  p :     0.066657
      px      :     0.028683
      py      :     0.019708
 15 C s       :     2.766307  s :     2.766307
      pz      :     1.009171  p :     3.029970
      px      :     1.013940
      py      :     1.006859
      dz2     :     0.072478  d :     0.427257
      dxz     :     0.095529
      dyz     :     0.104124
      dx2y2   :     0.064800
      dxy     :     0.090326
      f0      :     0.008807  f :     0.049621
      f+1     :     0.004997
      f-1     :     0.007325
      f+2     :     0.008022
      f-2     :     0.007733
      f+3     :     0.006138
      f-3     :     0.006598
 16 C s       :     2.785588  s :     2.785588
      pz      :     1.010790  p :     3.013551
      px      :     1.012206
      py      :     0.990555
      dz2     :     0.093063  d :     0.414033
      dxz     :     0.056214
      dyz     :     0.083686
      dx2y2   :     0.107619
      dxy     :     0.073450
      f0      :     0.003986  f :     0.046913
      f+1     :     0.007044
      f-1     :     0.007553
      f+2     :     0.006414
      f-2     :     0.008057
      f+3     :     0.008738
      f-3     :     0.005119
 17 C s       :     2.781441  s :     2.781441
      pz      :     1.010197  p :     3.035299
      px      :     1.028862
      py      :     0.996239
      dz2     :     0.080344  d :     0.392917
      dxz     :     0.070114
      dyz     :     0.093941
      dx2y2   :     0.053068
      dxy     :     0.095451
      f0      :     0.006934  f :     0.043896
      f+1     :     0.004705
      f-1     :     0.008751
      f+2     :     0.005519
      f-2     :     0.005873
      f+3     :     0.004714
      f-3     :     0.007400
 18 C s       :     2.771607  s :     2.771607
      pz      :     1.004818  p :     3.022745
      px      :     1.004629
      py      :     1.013298
      dz2     :     0.095826  d :     0.435405
      dxz     :     0.063768
      dyz     :     0.101117
      dx2y2   :     0.077869
      dxy     :     0.096826
      f0      :     0.007061  f :     0.049536
      f+1     :     0.006686
      f-1     :     0.007924
      f+2     :     0.007513
      f-2     :     0.005125
      f+3     :     0.007339
      f-3     :     0.007887
 19 C s       :     2.780679  s :     2.780679
      pz      :     1.001184  p :     3.013016
      px      :     1.000735
      py      :     1.011097
      dz2     :     0.095815  d :     0.427056
      dxz     :     0.045730
      dyz     :     0.087701
      dx2y2   :     0.113702
      dxy     :     0.084108
      f0      :     0.005817  f :     0.049866
      f+1     :     0.005904
      f-1     :     0.005803
      f+2     :     0.009933
      f-2     :     0.005648
      f+3     :     0.010747
      f-3     :     0.006013
 20 H s       :     0.800647  s :     0.800647
      pz      :     0.021695  p :     0.070796
      px      :     0.029357
      py      :     0.019744
 21 H s       :     0.796972  s :     0.796972
      pz      :     0.021262  p :     0.063612
      px      :     0.019095
      py      :     0.023255
 22 H s       :     0.801082  s :     0.801082
      pz      :     0.029169  p :     0.061246
      px      :     0.018257
      py      :     0.013820
 23 H s       :     0.804211  s :     0.804211
      pz      :     0.014170  p :     0.064510
      px      :     0.036675
      py      :     0.013664
 24 H s       :     0.809651  s :     0.809651
      pz      :     0.026094  p :     0.068628
      px      :     0.020993
      py      :     0.021541
 25 H s       :     0.798430  s :     0.798430
      pz      :     0.016618  p :     0.070230
      px      :     0.031417
      py      :     0.022195
 26 H s       :     0.798439  s :     0.798439
      pz      :     0.012902  p :     0.060251
      px      :     0.031135
      py      :     0.016213
 27 H s       :     0.805705  s :     0.805705
      pz      :     0.031413  p :     0.070887
      px      :     0.020137
      py      :     0.019337
 28 H s       :     0.796592  s :     0.796592
      pz      :     0.013183  p :     0.058604
      px      :     0.032250
      py      :     0.013171
 29 H s       :     0.797927  s :     0.797927
      pz      :     0.033670  p :     0.062710
      px      :     0.013784
      py      :     0.015256
 30 C s       :     2.769074  s :     2.769074
      pz      :     0.996818  p :     3.032770
      px      :     1.031064
      py      :     1.004889
      dz2     :     0.076931  d :     0.406616
      dxz     :     0.077813
      dyz     :     0.110204
      dx2y2   :     0.055018
      dxy     :     0.086650
      f0      :     0.008843  f :     0.045838
      f+1     :     0.004369
      f-1     :     0.008074
      f+2     :     0.006320
      f-2     :     0.007876
      f+3     :     0.004713
      f-3     :     0.005641
 31 C s       :     2.752847  s :     2.752847
      pz      :     0.996606  p :     3.033233
      px      :     1.022243
      py      :     1.014383
      dz2     :     0.090437  d :     0.435086
      dxz     :     0.094842
      dyz     :     0.083962
      dx2y2   :     0.068711
      dxy     :     0.097134
      f0      :     0.007989  f :     0.050500
      f+1     :     0.006865
      f-1     :     0.008054
      f+2     :     0.006437
      f-2     :     0.006843
      f+3     :     0.006691
      f-3     :     0.007622
 32 C s       :     2.776255  s :     2.776255
      pz      :     0.998028  p :     3.012253
      px      :     1.012450
      py      :     1.001776
      dz2     :     0.070313  d :     0.433259
      dxz     :     0.062459
      dyz     :     0.117082
      dx2y2   :     0.104363
      dxy     :     0.079043
      f0      :     0.005261  f :     0.048650
      f+1     :     0.005584
      f-1     :     0.007653
      f+2     :     0.006839
      f-2     :     0.008239
      f+3     :     0.006288
      f-3     :     0.008785
 33 C s       :     2.795643  s :     2.795643
      pz      :     1.010143  p :     3.025799
      px      :     1.021239
      py      :     0.994417
      dz2     :     0.061282  d :     0.393097
      dxz     :     0.077950
      dyz     :     0.105246
      dx2y2   :     0.058968
      dxy     :     0.089653
      f0      :     0.006119  f :     0.042738
      f+1     :     0.005975
      f-1     :     0.006818
      f+2     :     0.005056
      f-2     :     0.006582
      f+3     :     0.007102
      f-3     :     0.005086
 34 C s       :     2.794493  s :     2.794493
      pz      :     1.015906  p :     3.022881
      px      :     1.007843
      py      :     0.999132
      dz2     :     0.104392  d :     0.398170
      dxz     :     0.036055
      dyz     :     0.073409
      dx2y2   :     0.092215
      dxy     :     0.092099
      f0      :     0.004606  f :     0.043661
      f+1     :     0.004998
      f-1     :     0.006261
      f+2     :     0.006231
      f-2     :     0.008180
      f+3     :     0.006096
      f-3     :     0.007290
 35 H s       :     0.797406  s :     0.797406
      pz      :     0.022482  p :     0.073099
      px      :     0.030980
      py      :     0.019637
 36 H s       :     0.801764  s :     0.801764
      pz      :     0.021904  p :     0.068620
      px      :     0.020872
      py      :     0.025844
 37 H s       :     0.802095  s :     0.802095
      pz      :     0.018429  p :     0.075506
      px      :     0.026712
      py      :     0.030365
 38 H s       :     0.795708  s :     0.795708
      pz      :     0.030996  p :     0.071503
      px      :     0.021323
      py      :     0.019184
 39 H s       :     0.804741  s :     0.804741
      pz      :     0.016153  p :     0.064816
      px      :     0.033710
      py      :     0.014953
 40 H s       :     0.799541  s :     0.799541
      pz      :     0.026952  p :     0.064748
      px      :     0.013946
      py      :     0.023850
 41 H s       :     0.809074  s :     0.809074
      pz      :     0.026061  p :     0.067482
      px      :     0.020327
      py      :     0.021094
 42 H s       :     0.804486  s :     0.804486
      pz      :     0.020512  p :     0.063957
      px      :     0.018834
      py      :     0.024612
 43 H s       :     0.803001  s :     0.803001
      pz      :     0.036250  p :     0.067417
      px      :     0.016465
      py      :     0.014702
 44 H s       :     0.802289  s :     0.802289
      pz      :     0.011388  p :     0.056020
      px      :     0.030699
      py      :     0.013932
 45 C s       :     2.776018  s :     2.776018
      pz      :     1.014037  p :     3.028242
      px      :     1.012523
      py      :     1.001682
      dz2     :     0.075586  d :     0.424471
      dxz     :     0.085174
      dyz     :     0.096603
      dx2y2   :     0.058991
      dxy     :     0.108117
      f0      :     0.006858  f :     0.047934
      f+1     :     0.005749
      f-1     :     0.007725
      f+2     :     0.005848
      f-2     :     0.007305
      f+3     :     0.006850
      f-3     :     0.007599
 46 C s       :     2.785329  s :     2.785329
      pz      :     1.013537  p :     3.021734
      px      :     1.025656
      py      :     0.982540
      dz2     :     0.095891  d :     0.400185
      dxz     :     0.064720
      dyz     :     0.073942
      dx2y2   :     0.072484
      dxy     :     0.093149
      f0      :     0.004908  f :     0.044715
      f+1     :     0.006955
      f-1     :     0.005984
      f+2     :     0.008722
      f-2     :     0.005849
      f+3     :     0.004908
      f-3     :     0.007390
 47 C s       :     2.774637  s :     2.774637
      pz      :     1.021678  p :     3.024246
      px      :     1.022429
      py      :     0.980139
      dz2     :     0.059302  d :     0.426168
      dxz     :     0.076292
      dyz     :     0.090964
      dx2y2   :     0.114201
      dxy     :     0.085409
      f0      :     0.004255  f :     0.048472
      f+1     :     0.005317
      f-1     :     0.007733
      f+2     :     0.007271
      f-2     :     0.005584
      f+3     :     0.010527
      f-3     :     0.007786
 48 C s       :     2.769020  s :     2.769020
      pz      :     1.014308  p :     3.027136
      px      :     1.021667
      py      :     0.991161
      dz2     :     0.054825  d :     0.428179
      dxz     :     0.092086
      dyz     :     0.107034
      dx2y2   :     0.080022
      dxy     :     0.094213
      f0      :     0.004144  f :     0.048260
      f+1     :     0.008355
      f-1     :     0.006759
      f+2     :     0.006247
      f-2     :     0.006221
      f+3     :     0.008072
      f-3     :     0.008462
 49 C s       :     2.798513  s :     2.798513
      pz      :     1.014999  p :     3.015935
      px      :     1.014442
      py      :     0.986495
      dz2     :     0.104967  d :     0.396177
      dxz     :     0.030973
      dyz     :     0.071817
      dx2y2   :     0.109446
      dxy     :     0.078974
      f0      :     0.005333  f :     0.043039
      f+1     :     0.004452
      f-1     :     0.005177
      f+2     :     0.005395
      f-2     :     0.008099
      f+3     :     0.007379
      f-3     :     0.007204
 50 H s       :     0.801083  s :     0.801083
      pz      :     0.018786  p :     0.068584
      px      :     0.026724
      py      :     0.023073
 51 H s       :     0.805736  s :     0.805736
      pz      :     0.026123  p :     0.063940
      px      :     0.018548
      py      :     0.019269
 52 H s       :     0.802174  s :     0.802174
      pz      :     0.016578  p :     0.071590
      px      :     0.032733
      py      :     0.022279
 53 H s       :     0.803672  s :     0.803672
      pz      :     0.029755  p :     0.059347
      px      :     0.016815
      py      :     0.012777
 54 H s       :     0.801259  s :     0.801259
      pz      :     0.018252  p :     0.059970
      px      :     0.028577
      py      :     0.013140
 55 H s       :     0.791893  s :     0.791893
      pz      :     0.030281  p :     0.065336
      px      :     0.014632
      py      :     0.020424
 56 H s       :     0.796356  s :     0.796356
      pz      :     0.029770  p :     0.067638
      px      :     0.014736
      py      :     0.023132
 57 H s       :     0.803002  s :     0.803002
      pz      :     0.023840  p :     0.067887
      px      :     0.024198
      py      :     0.019848
 58 H s       :     0.804427  s :     0.804427
      pz      :     0.034563  p :     0.062388
      px      :     0.014260
      py      :     0.013565
 59 H s       :     0.808929  s :     0.808929
      pz      :     0.014487  p :     0.064990
      px      :     0.036497
      py      :     0.014006
 60 C s       :     2.756217  s :     2.756217
      pz      :     1.015780  p :     3.029218
      px      :     0.990954
      py      :     1.022484
      dz2     :     0.082403  d :     0.446140
      dxz     :     0.047493
      dyz     :     0.112126
      dx2y2   :     0.115592
      dxy     :     0.088526
      f0      :     0.005222  f :     0.051064
      f+1     :     0.004973
      f-1     :     0.008646
      f+2     :     0.007835
      f-2     :     0.005399
      f+3     :     0.011192
      f-3     :     0.007797
 61 C s       :     2.787653  s :     2.787653
      pz      :     1.018831  p :     3.019921
      px      :     0.996476
      py      :     1.004614
      dz2     :     0.094465  d :     0.408439
      dxz     :     0.081947
      dyz     :     0.045276
      dx2y2   :     0.105025
      dxy     :     0.081725
      f0      :     0.005632  f :     0.044179
      f+1     :     0.007162
      f-1     :     0.002934
      f+2     :     0.006087
      f-2     :     0.007861
      f+3     :     0.008247
      f-3     :     0.006257
 62 C s       :     2.788203  s :     2.788203
      pz      :     1.029406  p :     3.036362
      px      :     1.004041
      py      :     1.002915
      dz2     :     0.077271  d :     0.390705
      dxz     :     0.055424
      dyz     :     0.074784
      dx2y2   :     0.079168
      dxy     :     0.104057
      f0      :     0.004211  f :     0.043924
      f+1     :     0.004055
      f-1     :     0.007664
      f+2     :     0.005110
      f-2     :     0.006894
      f+3     :     0.007355
      f-3     :     0.008635
 63 C s       :     2.786372  s :     2.786372
      pz      :     1.030314  p :     3.024337
      px      :     0.986072
      py      :     1.007950
      dz2     :     0.069925  d :     0.381738
      dxz     :     0.081256
      dyz     :     0.064761
      dx2y2   :     0.090294
      dxy     :     0.075503
      f0      :     0.004573  f :     0.041859
      f+1     :     0.006330
      f-1     :     0.004916
      f+2     :     0.007106
      f-2     :     0.004872
      f+3     :     0.006431
      f-3     :     0.007631
 64 C s       :     2.774255  s :     2.774255
      pz      :     1.016277  p :     3.014780
      px      :     0.974174
      py      :     1.024330
      dz2     :     0.053428  d :     0.435008
      dxz     :     0.072138
      dyz     :     0.100563
      dx2y2   :     0.101435
      dxy     :     0.107443
      f0      :     0.005900  f :     0.048118
      f+1     :     0.004060
      f-1     :     0.004087
      f+2     :     0.007387
      f-2     :     0.006576
      f+3     :     0.009457
      f-3     :     0.010651
 65 H s       :     0.801152  s :     0.801152
      pz      :     0.016390  p :     0.066535
      px      :     0.035210
      py      :     0.014934
 66 H s       :     0.795782  s :     0.795782
      pz      :     0.032857  p :     0.071685
      px      :     0.017423
      py      :     0.021405
 67 H s       :     0.805695  s :     0.805695
      pz      :     0.016403  p :     0.064355
      px      :     0.014665
      py      :     0.033287
 68 H s       :     0.803647  s :     0.803647
      pz      :     0.034117  p :     0.063634
      px      :     0.015705
      py      :     0.013812
 69 H s       :     0.807460  s :     0.807460
      pz      :     0.015824  p :     0.065405
      px      :     0.029644
      py      :     0.019937
 70 H s       :     0.799323  s :     0.799323
      pz      :     0.032824  p :     0.067875
      px      :     0.015187
      py      :     0.019864
 71 H s       :     0.807082  s :     0.807082
      pz      :     0.035555  p :     0.074029
      px      :     0.021163
      py      :     0.017310
 72 H s       :     0.802187  s :     0.802187
      pz      :     0.021529  p :     0.067862
      px      :     0.016307
      py      :     0.030026
 73 H s       :     0.800538  s :     0.800538
      pz      :     0.031619  p :     0.062290
      px      :     0.015325
      py      :     0.015347
 74 H s       :     0.803215  s :     0.803215
      pz      :     0.023220  p :     0.063907
      px      :     0.019491
      py      :     0.021195
 75 C s       :     2.788105  s :     2.788105
      pz      :     1.026226  p :     3.014273
      px      :     0.994254
      py      :     0.993793
      dz2     :     0.105805  d :     0.418866
      dxz     :     0.035484
      dyz     :     0.082489
      dx2y2   :     0.116904
      dxy     :     0.078183
      f0      :     0.005314  f :     0.045701
      f+1     :     0.004901
      f-1     :     0.006984
      f+2     :     0.005790
      f-2     :     0.007727
      f+3     :     0.007969
      f-3     :     0.007016
 76 C s       :     2.779905  s :     2.779905
      pz      :     1.015748  p :     3.033818
      px      :     1.013345
      py      :     1.004724
      dz2     :     0.087833  d :     0.405490
      dxz     :     0.070831
      dyz     :     0.072169
      dx2y2   :     0.073532
      dxy     :     0.101124
      f0      :     0.005986  f :     0.046694
      f+1     :     0.007771
      f-1     :     0.003703
      f+2     :     0.006059
      f-2     :     0.008093
      f+3     :     0.006887
      f-3     :     0.008195
 77 C s       :     2.781408  s :     2.781408
      pz      :     1.021362  p :     3.027637
      px      :     1.008880
      py      :     0.997395
      dz2     :     0.069653  d :     0.413485
      dxz     :     0.068138
      dyz     :     0.094156
      dx2y2   :     0.089105
      dxy     :     0.092432
      f0      :     0.004668  f :     0.046245
      f+1     :     0.006328
      f-1     :     0.005928
      f+2     :     0.006924
      f-2     :     0.006221
      f+3     :     0.007215
      f-3     :     0.008961
 78 C s       :     2.781603  s :     2.781603
      pz      :     1.043141  p :     3.026031
      px      :     0.992893
      py      :     0.989997
      dz2     :     0.043181  d :     0.404470
      dxz     :     0.096547
      dyz     :     0.068925
      dx2y2   :     0.094938
      dxy     :     0.100878
      f0      :     0.004073  f :     0.042622
      f+1     :     0.004087
      f-1     :     0.004020
      f+2     :     0.006490
      f-2     :     0.006667
      f+3     :     0.010198
      f-3     :     0.007088
 79 C s       :     2.769538  s :     2.769538
      pz      :     1.035958  p :     3.035786
      px      :     0.999329
      py      :     1.000499
      dz2     :     0.072387  d :     0.414989
      dxz     :     0.096016
      dyz     :     0.063809
      dx2y2   :     0.105493
      dxy     :     0.077284
      f0      :     0.004843  f :     0.045628
      f+1     :     0.007990
      f-1     :     0.004531
      f+2     :     0.006793
      f-2     :     0.005592
      f+3     :     0.007534
      f-3     :     0.008346
 80 H s       :     0.806258  s :     0.806258
      pz      :     0.011861  p :     0.056830
      px      :     0.034001
      py      :     0.010968
 81 H s       :     0.800510  s :     0.800510
      pz      :     0.035014  p :     0.068793
      px      :     0.016391
      py      :     0.017388
 82 H s       :     0.794907  s :     0.794907
      pz      :     0.035601  p :     0.067683
      px      :     0.015994
      py      :     0.016088
 83 H s       :     0.799744  s :     0.799744
      pz      :     0.020447  p :     0.068698
      px      :     0.023709
      py      :     0.024543
 84 H s       :     0.794563  s :     0.794563
      pz      :     0.018773  p :     0.060037
      px      :     0.025859
      py      :     0.015405
 85 H s       :     0.804717  s :     0.804717
      pz      :     0.032134  p :     0.068454
      px      :     0.015676
      py      :     0.020645
 86 H s       :     0.800816  s :     0.800816
      pz      :     0.026778  p :     0.070878
      px      :     0.026228
      py      :     0.017872
 87 H s       :     0.802814  s :     0.802814
      pz      :     0.030872  p :     0.064312
      px      :     0.018320
      py      :     0.015121
 88 H s       :     0.803071  s :     0.803071
      pz      :     0.019145  p :     0.067494
      px      :     0.014547
      py      :     0.033802
 89 H s       :     0.804677  s :     0.804677
      pz      :     0.031646  p :     0.072918
      px      :     0.023743
      py      :     0.017529


                      *****************************
                      * 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      6.2616     6.0000    -0.2616     4.0068     3.6911     0.3158
  1 C      6.1942     6.0000    -0.1942     3.9833     3.6742     0.3091
  2 C      6.2011     6.0000    -0.2011     4.0194     3.7133     0.3062
  3 C      6.1955     6.0000    -0.1955     4.0007     3.6857     0.3150
  4 C      6.1789     6.0000    -0.1789     3.9555     3.6425     0.3129
  5 H      0.8920     1.0000     0.1080     0.9792     0.9291     0.0501
  6 H      0.9000     1.0000     0.1000     0.9829     0.9304     0.0525
  7 H      0.8930     1.0000     0.1070     0.9778     0.9294     0.0485
  8 H      0.8879     1.0000     0.1121     0.9768     0.9268     0.0500
  9 H      0.8919     1.0000     0.1081     0.9855     0.9396     0.0459
 10 H      0.8964     1.0000     0.1036     0.9875     0.9378     0.0496
 11 H      0.8914     1.0000     0.1086     0.9789     0.9257     0.0532
 12 H      0.9155     1.0000     0.0845     0.9989     0.9447     0.0543
 13 H      0.8928     1.0000     0.1072     0.9870     0.9369     0.0500
 14 H      0.9037     1.0000     0.0963     0.9909     0.9387     0.0522
 15 C      6.2161     6.0000    -0.2161     4.0145     3.7025     0.3120
 16 C      6.1948     6.0000    -0.1948     3.9785     3.6584     0.3200
 17 C      6.2169     6.0000    -0.2169     3.9656     3.6416     0.3240
 18 C      6.2166     6.0000    -0.2166     3.9405     3.6243     0.3163
 19 C      6.2034     6.0000    -0.2034     3.9841     3.6672     0.3169
 20 H      0.8880     1.0000     0.1120     0.9821     0.9343     0.0479
 21 H      0.8920     1.0000     0.1080     0.9787     0.9275     0.0512
 22 H      0.9116     1.0000     0.0884     0.9884     0.9326     0.0558
 23 H      0.8816     1.0000     0.1184     0.9779     0.9281     0.0498
 24 H      0.9041     1.0000     0.0959     1.0013     0.9496     0.0517
 25 H      0.9009     1.0000     0.0991     1.0055     0.9556     0.0499
 26 H      0.9101     1.0000     0.0899     0.9869     0.9317     0.0552
 27 H      0.8828     1.0000     0.1172     0.9775     0.9288     0.0487
 28 H      0.8900     1.0000     0.1100     0.9782     0.9245     0.0537
 29 H      0.8922     1.0000     0.1078     0.9848     0.9335     0.0513
 30 C      6.2317     6.0000    -0.2317     4.0022     3.6886     0.3136
 31 C      6.2038     6.0000    -0.2038     3.9828     3.6738     0.3090
 32 C      6.1847     6.0000    -0.1847     3.9582     3.6441     0.3141
 33 C      6.2571     6.0000    -0.2571     3.9868     3.6613     0.3255
 34 C      6.2055     6.0000    -0.2055     3.9851     3.6654     0.3197
 35 H      0.8951     1.0000     0.1049     0.9850     0.9345     0.0504
 36 H      0.8785     1.0000     0.1215     0.9749     0.9262     0.0487
 37 H      0.9053     1.0000     0.0947     0.9971     0.9470     0.0502
 38 H      0.8889     1.0000     0.1111     0.9793     0.9305     0.0488
 39 H      0.8945     1.0000     0.1055     0.9794     0.9285     0.0508
 40 H      0.9004     1.0000     0.0996     0.9832     0.9316     0.0516
 41 H      0.8753     1.0000     0.1247     0.9750     0.9254     0.0497
 42 H      0.8998     1.0000     0.1002     0.9758     0.9226     0.0532
 43 H      0.8907     1.0000     0.1093     0.9827     0.9322     0.0505
 44 H      0.8874     1.0000     0.1126     0.9734     0.9191     0.0543
 45 C      6.2057     6.0000    -0.2057     3.9602     3.6453     0.3150
 46 C      6.2307     6.0000    -0.2307     4.0009     3.6812     0.3197
 47 C      6.2113     6.0000    -0.2113     4.0161     3.6979     0.3182
 48 C      6.2108     6.0000    -0.2108     4.0084     3.6964     0.3120
 49 C      6.2549     6.0000    -0.2549     3.9674     3.6405     0.3269
 50 H      0.8985     1.0000     0.1015     0.9798     0.9290     0.0508
 51 H      0.8872     1.0000     0.1128     0.9747     0.9240     0.0507
 52 H      0.8891     1.0000     0.1109     0.9866     0.9372     0.0494
 53 H      0.8886     1.0000     0.1114     0.9791     0.9256     0.0535
 54 H      0.8763     1.0000     0.1237     0.9706     0.9195     0.0511
 55 H      0.8933     1.0000     0.1067     0.9773     0.9242     0.0531
 56 H      0.8891     1.0000     0.1109     0.9778     0.9272     0.0506
 57 H      0.8827     1.0000     0.1173     0.9761     0.9267     0.0494
 58 H      0.8956     1.0000     0.1044     0.9746     0.9211     0.0535
 59 H      0.8834     1.0000     0.1166     0.9755     0.9243     0.0512
 60 C      6.1700     6.0000    -0.1700     3.9748     3.6697     0.3051
 61 C      6.2317     6.0000    -0.2317     3.9910     3.6681     0.3229
 62 C      6.2768     6.0000    -0.2768     3.9940     3.6716     0.3223
 63 C      6.1587     6.0000    -0.1587     3.9706     3.6523     0.3183
 64 C      6.2422     6.0000    -0.2422     4.0259     3.7099     0.3160
 65 H      0.8788     1.0000     0.1212     0.9780     0.9290     0.0490
 66 H      0.9046     1.0000     0.0954     0.9772     0.9273     0.0499
 67 H      0.8945     1.0000     0.1055     0.9757     0.9240     0.0517
 68 H      0.8913     1.0000     0.1087     0.9766     0.9250     0.0516
 69 H      0.8713     1.0000     0.1287     0.9749     0.9232     0.0517
 70 H      0.8890     1.0000     0.1110     0.9741     0.9232     0.0509
 71 H      0.8868     1.0000     0.1132     0.9827     0.9347     0.0480
 72 H      0.9208     1.0000     0.0792     0.9988     0.9475     0.0513
 73 H      0.8910     1.0000     0.1090     0.9765     0.9243     0.0522
 74 H      0.8908     1.0000     0.1092     0.9740     0.9227     0.0513
 75 C      6.2254     6.0000    -0.2254     3.9838     3.6577     0.3260
 76 C      6.1856     6.0000    -0.1856     3.9592     3.6427     0.3165
 77 C      6.2454     6.0000    -0.2454     4.0075     3.6873     0.3202
 78 C      6.2321     6.0000    -0.2321     4.0106     3.6917     0.3189
 79 C      6.2148     6.0000    -0.2148     3.9851     3.6724     0.3127
 80 H      0.8914     1.0000     0.1086     0.9833     0.9286     0.0547
 81 H      0.8989     1.0000     0.1011     0.9792     0.9283     0.0509
 82 H      0.8810     1.0000     0.1190     0.9748     0.9257     0.0491
 83 H      0.9216     1.0000     0.0784     1.0070     0.9528     0.0542
 84 H      0.8890     1.0000     0.1110     0.9751     0.9218     0.0533
 85 H      0.8782     1.0000     0.1218     0.9736     0.9244     0.0492
 86 H      0.8835     1.0000     0.1165     0.9740     0.9242     0.0498
 87 H      0.8804     1.0000     0.1196     0.9758     0.9244     0.0515
 88 H      0.8824     1.0000     0.1176     0.9777     0.9283     0.0494
 89 H      0.8991     1.0000     0.1009     0.9866     0.9362     0.0505

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9169 B(  0-C ,  4-C ) :   0.9146 B(  0-C ,  5-H ) :   0.9448 
B(  0-C ,  6-H ) :   0.9350 B(  1-C ,  2-C ) :   0.9109 B(  1-C ,  7-H ) :   0.9469 
B(  1-C ,  8-H ) :   0.9403 B(  2-C ,  3-C ) :   0.9203 B(  2-C ,  9-H ) :   0.9431 
B(  2-C , 10-H ) :   0.9598 B(  3-C ,  4-C ) :   0.9209 B(  3-C , 11-H ) :   0.9196 
B(  3-C , 12-H ) :   0.9548 B(  4-C , 13-H ) :   0.9329 B(  4-C , 14-H ) :   0.9324 
B( 15-C , 16-C ) :   0.9227 B( 15-C , 19-C ) :   0.9315 B( 15-C , 20-H ) :   0.9362 
B( 15-C , 21-H ) :   0.9365 B( 16-C , 17-C ) :   0.8938 B( 16-C , 22-H ) :   0.9434 
B( 16-C , 23-H ) :   0.9334 B( 17-C , 18-C ) :   0.8922 B( 17-C , 24-H ) :   0.9394 
B( 17-C , 25-H ) :   0.9483 B( 18-C , 19-C ) :   0.9048 B( 18-C , 26-H ) :   0.9416 
B( 18-C , 27-H ) :   0.9380 B( 19-C , 28-H ) :   0.9369 B( 19-C , 29-H ) :   0.9343 
B( 30-C , 31-C ) :   0.9098 B( 30-C , 34-C ) :   0.9294 B( 30-C , 35-H ) :   0.9389 
B( 30-C , 36-H ) :   0.9355 B( 31-C , 32-C ) :   0.9179 B( 31-C , 37-H ) :   0.9449 
B( 31-C , 38-H ) :   0.9423 B( 32-C , 33-C ) :   0.9010 B( 32-C , 39-H ) :   0.9339 
B( 32-C , 40-H ) :   0.9501 B( 33-C , 34-C ) :   0.9150 B( 33-C , 41-H ) :   0.9336 
B( 33-C , 42-H ) :   0.9421 B( 34-C , 43-H ) :   0.9414 B( 34-C , 44-H ) :   0.9248 
B( 45-C , 46-C ) :   0.9166 B( 45-C , 49-C ) :   0.9064 B( 45-C , 50-H ) :   0.9409 
B( 45-C , 51-H ) :   0.9362 B( 46-C , 47-C ) :   0.9226 B( 46-C , 52-H ) :   0.9426 
B( 46-C , 53-H ) :   0.9267 B( 47-C , 48-C ) :   0.9496 B( 47-C , 54-H ) :   0.9219 
B( 47-C , 55-H ) :   0.9318 B( 48-C , 49-C ) :   0.9032 B( 48-C , 56-H ) :   0.9375 
B( 48-C , 57-H ) :   0.9386 B( 49-C , 58-H ) :   0.9394 B( 49-C , 59-H ) :   0.9339 
B( 60-C , 61-C ) :   0.9121 B( 60-C , 64-C ) :   0.9303 B( 60-C , 65-H ) :   0.9331 
B( 60-C , 66-H ) :   0.9460 B( 61-C , 62-C ) :   0.9201 B( 61-C , 67-H ) :   0.9376 
B( 61-C , 68-H ) :   0.9341 B( 62-C , 63-C ) :   0.8986 B( 62-C , 69-H ) :   0.9268 
B( 62-C , 70-H ) :   0.9482 B( 63-C , 64-C ) :   0.9296 B( 63-C , 71-H ) :   0.9390 
B( 63-C , 72-H ) :   0.9398 B( 64-C , 73-H ) :   0.9361 B( 64-C , 74-H ) :   0.9349 
B( 75-C , 76-C ) :   0.9059 B( 75-C , 79-C ) :   0.9139 B( 75-C , 80-H ) :   0.9267 
B( 75-C , 81-H ) :   0.9463 B( 76-C , 77-C ) :   0.9162 B( 76-C , 82-H ) :   0.9403 
B( 76-C , 83-H ) :   0.9356 B( 77-C , 78-C ) :   0.9260 B( 77-C , 84-H ) :   0.9352 
B( 77-C , 85-H ) :   0.9348 B( 78-C , 79-C ) :   0.9180 B( 78-C , 86-H ) :   0.9442 
B( 78-C , 87-H ) :   0.9322 B( 79-C , 88-H ) :   0.9361 B( 79-C , 89-H ) :   0.9452 



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

Total time                : 1832.096 sec
Integral trafo            :   17.457 sec (  1.0%)
FC preparation            :   40.285 sec (  2.2%)
I/O of integrals          :    0.583 sec (  0.0%)
K(i,j) Operators          :  100.393 sec (  5.5%)
T(i,j) pair energies      :    8.756 sec (  0.5%)
V-calculation             :    0.124 sec (  0.0%)
V**(-1/2)                 :    0.889 sec (  0.0%)
Gamma(ia|P)               :   92.385 sec (  5.0%)
Gamma-Trafo               :    6.752 sec (  0.4%)
D(virtual)                :    2.756 sec (  0.2%)
D(internal)               :  270.660 sec ( 14.8%)
W(virtual)                :    5.508 sec (  0.3%)
W(internal)               :  525.128 sec ( 28.7%)
L(virtual)                :   97.465 sec (  5.3%)
L(internal)               :    3.446 sec (  0.2%)
G(D)                      :   23.498 sec (  1.3%)
G(Z)                      :   24.290 sec (  1.3%)
Z-Vector Solution         :   59.787 sec (  3.3%)
3-Index Derivative        :  125.490 sec (  6.8%)
2-Index Derivative        :    1.204 sec (  0.1%)
Separable Gradient (RIJ)  :   25.465 sec (  1.4%)
Separable Gradient (COSX) :  190.600 sec ( 10.4%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.277437918 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.01632798   0.03014364   0.00398422
  1:   0.00520606  -0.00828149   0.01602927
  2:  -0.01901038  -0.03142347   0.03204143
  3:  -0.02014891   0.00768245  -0.04377703
  4:   0.00321924   0.00202145   0.01932929
  5:  -0.00386051  -0.02563189   0.01445162
  6:   0.00692188  -0.00930108  -0.00669775
  7:   0.01921255   0.02453214   0.00501227
  8:   0.00536970  -0.00422696  -0.00339512
  9:   0.01345213   0.03456389  -0.04207161
 10:   0.00279031  -0.01555083  -0.01155775
 11:   0.01146574  -0.00978457   0.01607674
 12:   0.00546593   0.00139101   0.00105497
 13:  -0.00669992   0.00055858  -0.00759046
 14:  -0.00605116   0.00624702   0.00783042
 15:   0.02890232   0.00092590  -0.01076454
 16:   0.02622063   0.02695489  -0.03638629
 17:  -0.02225189  -0.02306173   0.01784501
 18:   0.03609879   0.02460068  -0.03061834
 19:   0.01370654  -0.00597816  -0.00199431
 20:  -0.01468806  -0.01818217   0.01307372
 21:  -0.00809545  -0.00715535   0.01170188
 22:  -0.02323075  -0.00193052   0.01187631
 23:   0.00702218   0.00207794  -0.00361644
 24:   0.00871363  -0.00483391  -0.00232913
 25:  -0.00913938   0.01197030   0.00592409
 26:  -0.02020039   0.00811759   0.00824188
 27:  -0.01261609   0.01525310   0.01403437
 28:  -0.02598510  -0.02023061   0.01312417
 29:   0.01490675  -0.00720442  -0.01004067
 30:   0.00016726   0.02742792   0.01983554
 31:  -0.00538613   0.01451665  -0.03182543
 32:  -0.01785770   0.03355356  -0.02079435
 33:   0.01702912  -0.00798365   0.02585467
 34:   0.02355932   0.02707846   0.00893998
 35:   0.03441335  -0.01231773  -0.00673850
 36:  -0.01201119  -0.00692660  -0.00316426
 37:  -0.02463716  -0.02526863   0.01245098
 38:   0.03341041  -0.00732283   0.01221007
 39:  -0.00121631   0.00561421   0.00315681
 40:  -0.01863213  -0.00599391   0.00326456
 41:  -0.01069930  -0.00933972  -0.00195360
 42:   0.00786801  -0.00813933  -0.00960636
 43:   0.00603089  -0.00758446  -0.00663576
 44:  -0.03105227  -0.01647443  -0.00449007
 45:   0.01646518  -0.00568663  -0.00118778
 46:   0.01327539  -0.01335340   0.00333036
 47:  -0.02621132   0.00543719  -0.03702921
 48:   0.04499408   0.02373969   0.05560842
 49:  -0.00923492   0.00188830   0.01802604
 50:   0.00362709   0.01551603  -0.00347474
 51:  -0.00192040  -0.00457239  -0.00682041
 52:  -0.02417777   0.00868978  -0.00956686
 53:  -0.01291243  -0.01389405   0.01943392
 54:   0.01921716   0.01012842  -0.00629307
 55:  -0.01727109   0.00456703  -0.00391174
 56:  -0.01069386  -0.01332589  -0.00110443
 57:   0.00631640  -0.00029723  -0.01021237
 58:   0.00385952  -0.01118364  -0.01249965
 59:  -0.00642150  -0.00779683  -0.00611358
 60:   0.01618529  -0.02623717  -0.01321519
 61:  -0.00598935  -0.01167028  -0.01287162
 62:  -0.02514084   0.01095009   0.00672939
 63:  -0.02876878  -0.01508076  -0.03148790
 64:   0.00979831   0.04552649   0.01285620
 65:  -0.00335957  -0.00089731  -0.01417090
 66:   0.00382464  -0.01487830   0.02929258
 67:  -0.00119797   0.00192688  -0.00675666
 68:   0.00199781  -0.00289164   0.00732074
 69:  -0.00616193   0.00641097   0.00537355
 70:   0.00458324  -0.00745215  -0.01032108
 71:   0.01428936   0.00352706   0.02905569
 72:  -0.00036580   0.00746161   0.00959202
 73:   0.00890875   0.00079259  -0.00673703
 74:   0.01160382   0.00018889  -0.00461348
 75:  -0.02809231   0.00418403  -0.00593821
 76:  -0.01337378  -0.03531480   0.01686536
 77:   0.03336536  -0.01309589  -0.03525479
 78:  -0.01067878  -0.01084907   0.01869474
 79:   0.01012650   0.02027079  -0.00022655
 80:   0.03751364   0.00181161  -0.00254398
 81:  -0.00530234  -0.00635583  -0.01349175
 82:  -0.00011712   0.02191658   0.00122852
 83:  -0.00936964   0.00889920  -0.01441048
 84:  -0.01029563  -0.00237326   0.02041135
 85:   0.00145559   0.00078105   0.01185658
 86:   0.00666535   0.00082026  -0.02450934
 87:  -0.01411790   0.00856367   0.00339345
 88:   0.00973125  -0.00358300  -0.00987167
 89:  -0.00824948   0.00109622   0.03404274

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.270651
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1573.1 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.277437918365
-------------------------   --------------------


                            ***************************************
                            *     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  = (45.268193, 39.683649 29.515402)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.51538       0.53277       0.10921
Nuclear contribution   :     -0.48200      -0.44184      -0.15263
                        -----------------------------------------
Total Dipole Moment    :      0.03338       0.09094      -0.04342
                        -----------------------------------------
Magnitude (a.u.)       :      0.10615
Magnitude (Debye)      :      0.26982



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004386     0.002051     0.001901 
Rotational constants in MHz :   131.477788    61.489325    56.996704 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.056733     0.073608    -0.051301 
x,y,z [Debye]:     0.144204     0.187096    -0.130396 

 

                         *** 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  = (45.268193, 39.683649 29.515402)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.51525       0.53253       0.10825
Nuclear contribution   :     -0.48200      -0.44184      -0.15263
                        -----------------------------------------
Total Dipole Moment    :      0.03324       0.09069      -0.04439
                        -----------------------------------------
Magnitude (a.u.)       :      0.10630
Magnitude (Debye)      :      0.27020



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004386     0.002051     0.001901 
Rotational constants in MHz :   131.477788    61.489325    56.996704 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.056223     0.073605    -0.052168 
x,y,z [Debye]:     0.142907     0.187089    -0.132602 

 

                           *** 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  = (45.268193, 39.683649 29.515402)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.50180       0.51763       0.10863
Nuclear contribution   :     -0.48200      -0.44184      -0.15263
                        -----------------------------------------
Total Dipole Moment    :      0.01979       0.07580      -0.04400
                        -----------------------------------------
Magnitude (a.u.)       :      0.08985
Magnitude (Debye)      :      0.22838



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004386     0.002051     0.001901 
Rotational constants in MHz :   131.477788    61.489325    56.996704 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.046957     0.055802    -0.052482 
x,y,z [Debye]:     0.119354     0.141837    -0.133398 

 

Timings for individual modules:

Sum of individual times         ...     2094.010 sec (=  34.900 min)
GTO integral calculation        ...        5.717 sec (=   0.095 min)   0.3 %
SCF iterations                  ...      252.614 sec (=   4.210 min)  12.1 %
MP2 module                      ...     1835.679 sec (=  30.595 min)  87.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 35 minutes 0 seconds 582 msec
