
                                 *****************
                                 * 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  23.1  20  18.19  #1
| 14>   C  23.61  20.25  16.71  #2
| 15>   C  23.27  21.7  16.37  #3
| 16>   C  23.12  22.45  17.69  #4
| 17>   C  22.95  21.37  18.81  #5
| 18>   H  23.87  19.47  18.85  #6
| 19>   H  22.22  19.4  18.28  #7
| 20>   H  22.99  19.6  16.05  #8
| 21>   H  24.61  20.08  16.44  #9
| 22>   H  22.31  21.67  15.8  #10
| 23>   H  23.99  22.21  15.69  #11
| 24>   H  22.32  23.13  17.62  #12
| 25>   H  24.06  22.94  17.86  #13
| 26>   H  21.95  21.49  19.3  #14
| 27>   H  23.68  21.53  19.62  #15
| 28>   C  19.64  23.17  19.22  #16
| 29>   C  19.17  22.37  20.45  #17
| 30>   C  18.32  21.21  19.94  #18
| 31>   C  18.35  21.29  18.41  #19
| 32>   C  19.36  22.41  17.94  #20
| 33>   H  20.71  23.35  19.26  #21
| 34>   H  19.17  24.17  19.17  #22
| 35>   H  18.53  22.95  21.14  #23
| 36>   H  20  22.05  21.13  #24
| 37>   H  17.26  21.21  20.39  #25
| 38>   H  18.76  20.31  20.36  #26
| 39>   H  17.41  21.55  18.07  #27
| 40>   H  18.45  20.32  17.96  #28
| 41>   H  18.96  23.07  17.19  #29
| 42>   H  20.3  21.92  17.62  #30
| 43>   C  20.48  17.38  16.68  #31
| 44>   C  18.95  17.28  17.15  #32
| 45>   C  18.71  15.87  17.56  #33
| 46>   C  19.94  15.06  17.1  #34
| 47>   C  20.97  16.02  16.41  #35
| 48>   H  21.08  17.82  17.5  #36
| 49>   H  20.67  17.97  15.76  #37
| 50>   H  18.2  17.58  16.4  #38
| 51>   H  18.76  17.87  18.1  #39
| 52>   H  17.73  15.65  17.09  #40
| 53>   H  18.73  15.8  18.67  #41
| 54>   H  19.67  14.29  16.31  #42
| 55>   H  20.31  14.5  17.94  #43
| 56>   H  21.12  15.82  15.34  #44
| 57>   H  21.96  15.86  16.81  #45
| 58>   C  28.01  16.18  18.19  #46
| 59>   C  27.24  16.74  19.32  #47
| 60>   C  26.29  17.77  18.74  #48
| 61>   C  26.92  18.28  17.48  #49
| 62>   C  27.76  17.13  17.02  #50
| 63>   H  27.75  15.15  18  #51
| 64>   H  29.04  16.17  18.45  #52
| 65>   H  27.85  17.29  20.05  #53
| 66>   H  26.75  15.84  19.71  #54
| 67>   H  26.06  18.62  19.4  #55
| 68>   H  25.48  17.15  18.34  #56
| 69>   H  27.46  19.19  17.71  #57
| 70>   H  26.12  18.55  16.72  #58
| 71>   H  28.77  17.47  16.57  #59
| 72>   H  27.24  16.53  16.22  #60
| 73>   C  23.6  21.52  11.85  #61
| 74>   C  23.98  22.9  12.26  #62
| 75>   C  23.15  23.87  11.42  #63
| 76>   C  22.03  23.06  10.87  #64
| 77>   C  22.19  21.6  11.29  #65
| 78>   H  23.51  20.87  12.74  #66
| 79>   H  24.37  21.13  11.1  #67
| 80>   H  25.03  23.06  12.16  #68
| 81>   H  23.75  23.1  13.28  #69
| 82>   H  23.63  24.35  10.54  #70
| 83>   H  22.68  24.69  11.92  #71
| 84>   H  22  23.19  9.79  #72
| 85>   H  21.03  23.41  11.2  #73
| 86>   H  22.21  20.92  10.36  #74
| 87>   H  21.35  21.37  11.93  #75
| 88>   C  24.46  25.01  20.72  #76
| 89>   C  25.98  25.45  20.84  #77
| 90>   C  26.25  26.45  19.77  #78
| 91>   C  25  26.65  18.97  #79
| 92>   C  24.04  25.51  19.31  #80
| 93>   H  23.8  25.44  21.5  #81
| 94>   H  24.43  23.93  20.71  #82
| 95>   H  26.7  24.62  20.69  #83
| 96>   H  26.17  25.71  21.91  #84
| 97>   H  27.09  26.19  19.16  #85
| 98>   H  26.57  27.41  20.07  #86
| 99>   H  25.15  26.72  17.8  #87
|100>   H  24.46  27.65  19.09  #88
|101>   H  24.13  24.6  18.62  #89
|102>   H  22.95  25.8  19.42  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     23.100000   20.000000   18.190000
  C     23.610000   20.250000   16.710000
  C     23.270000   21.700000   16.370000
  C     23.120000   22.450000   17.690000
  C     22.950000   21.370000   18.810000
  H     23.870000   19.470000   18.850000
  H     22.220000   19.400000   18.280000
  H     22.990000   19.600000   16.050000
  H     24.610000   20.080000   16.440000
  H     22.310000   21.670000   15.800000
  H     23.990000   22.210000   15.690000
  H     22.320000   23.130000   17.620000
  H     24.060000   22.940000   17.860000
  H     21.950000   21.490000   19.300000
  H     23.680000   21.530000   19.620000
  C     19.640000   23.170000   19.220000
  C     19.170000   22.370000   20.450000
  C     18.320000   21.210000   19.940000
  C     18.350000   21.290000   18.410000
  C     19.360000   22.410000   17.940000
  H     20.710000   23.350000   19.260000
  H     19.170000   24.170000   19.170000
  H     18.530000   22.950000   21.140000
  H     20.000000   22.050000   21.130000
  H     17.260000   21.210000   20.390000
  H     18.760000   20.310000   20.360000
  H     17.410000   21.550000   18.070000
  H     18.450000   20.320000   17.960000
  H     18.960000   23.070000   17.190000
  H     20.300000   21.920000   17.620000
  C     20.480000   17.380000   16.680000
  C     18.950000   17.280000   17.150000
  C     18.710000   15.870000   17.560000
  C     19.940000   15.060000   17.100000
  C     20.970000   16.020000   16.410000
  H     21.080000   17.820000   17.500000
  H     20.670000   17.970000   15.760000
  H     18.200000   17.580000   16.400000
  H     18.760000   17.870000   18.100000
  H     17.730000   15.650000   17.090000
  H     18.730000   15.800000   18.670000
  H     19.670000   14.290000   16.310000
  H     20.310000   14.500000   17.940000
  H     21.120000   15.820000   15.340000
  H     21.960000   15.860000   16.810000
  C     28.010000   16.180000   18.190000
  C     27.240000   16.740000   19.320000
  C     26.290000   17.770000   18.740000
  C     26.920000   18.280000   17.480000
  C     27.760000   17.130000   17.020000
  H     27.750000   15.150000   18.000000
  H     29.040000   16.170000   18.450000
  H     27.850000   17.290000   20.050000
  H     26.750000   15.840000   19.710000
  H     26.060000   18.620000   19.400000
  H     25.480000   17.150000   18.340000
  H     27.460000   19.190000   17.710000
  H     26.120000   18.550000   16.720000
  H     28.770000   17.470000   16.570000
  H     27.240000   16.530000   16.220000
  C     23.600000   21.520000   11.850000
  C     23.980000   22.900000   12.260000
  C     23.150000   23.870000   11.420000
  C     22.030000   23.060000   10.870000
  C     22.190000   21.600000   11.290000
  H     23.510000   20.870000   12.740000
  H     24.370000   21.130000   11.100000
  H     25.030000   23.060000   12.160000
  H     23.750000   23.100000   13.280000
  H     23.630000   24.350000   10.540000
  H     22.680000   24.690000   11.920000
  H     22.000000   23.190000    9.790000
  H     21.030000   23.410000   11.200000
  H     22.210000   20.920000   10.360000
  H     21.350000   21.370000   11.930000
  C     24.460000   25.010000   20.720000
  C     25.980000   25.450000   20.840000
  C     26.250000   26.450000   19.770000
  C     25.000000   26.650000   18.970000
  C     24.040000   25.510000   19.310000
  H     23.800000   25.440000   21.500000
  H     24.430000   23.930000   20.710000
  H     26.700000   24.620000   20.690000
  H     26.170000   25.710000   21.910000
  H     27.090000   26.190000   19.160000
  H     26.570000   27.410000   20.070000
  H     25.150000   26.720000   17.800000
  H     24.460000   27.650000   19.090000
  H     24.130000   24.600000   18.620000
  H     22.950000   25.800000   19.420000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   43.652674   37.794523   34.374118
   1 C     6.0000    0    12.011   44.616434   38.266954   31.577324
   2 C     6.0000    0    12.011   43.973927   41.007057   30.934817
   3 C     6.0000    0    12.011   43.690468   42.424352   33.429255
   4 C     6.0000    0    12.011   43.369215   40.383447   35.545749
   5 H     1.0000    0     1.008   45.107763   36.792968   35.621338
   6 H     1.0000    0     1.008   41.989715   36.660687   34.544194
   7 H     1.0000    0     1.008   43.444804   37.038632   30.330104
   8 H     1.0000    0     1.008   46.506160   37.945701   31.067098
   9 H     1.0000    0     1.008   42.159790   40.950365   29.857673
  10 H     1.0000    0     1.008   45.334530   41.970817   29.649803
  11 H     1.0000    0     1.008   42.178687   43.709365   33.296974
  12 H     1.0000    0     1.008   45.466811   43.350318   33.750509
  13 H     1.0000    0     1.008   41.479489   40.610215   36.471714
  14 H     1.0000    0     1.008   44.748715   40.685804   37.076427
  15 C     6.0000    0    12.011   37.114221   43.784955   36.320536
  16 C     6.0000    0    12.011   36.226050   42.273174   38.644899
  17 C     6.0000    0    12.011   34.619783   40.081091   37.681139
  18 C     6.0000    0    12.011   34.676475   40.232269   34.789858
  19 C     6.0000    0    12.011   36.585098   42.348763   33.901687
  20 H     1.0000    0     1.008   39.136228   44.125105   36.396125
  21 H     1.0000    0     1.008   36.226050   45.674681   36.226050
  22 H     1.0000    0     1.008   35.016625   43.369215   39.948810
  23 H     1.0000    0     1.008   37.794523   41.668461   39.929913
  24 H     1.0000    0     1.008   32.616673   40.081091   38.531516
  25 H     1.0000    0     1.008   35.451262   38.380338   38.474824
  26 H     1.0000    0     1.008   32.900132   40.723598   34.147351
  27 H     1.0000    0     1.008   34.865447   38.399235   33.939481
  28 H     1.0000    0     1.008   35.829207   43.595982   32.484392
  29 H     1.0000    0     1.008   38.361441   41.422797   33.296974
  30 C     6.0000    0    12.011   38.701591   32.843440   31.520632
  31 C     6.0000    0    12.011   35.810310   32.654468   32.408803
  32 C     6.0000    0    12.011   35.356776   29.989954   33.183591
  33 C     6.0000    0    12.011   37.681139   28.459276   32.314317
  34 C     6.0000    0    12.011   39.627557   30.273413   31.010406
  35 H     1.0000    0     1.008   39.835427   33.674920   33.070207
  36 H     1.0000    0     1.008   39.060639   33.958379   29.782084
  37 H     1.0000    0     1.008   34.393016   33.221385   30.991509
  38 H     1.0000    0     1.008   35.451262   33.769406   34.204043
  39 H     1.0000    0     1.008   33.504844   29.574214   32.295420
  40 H     1.0000    0     1.008   35.394570   29.857673   35.281187
  41 H     1.0000    0     1.008   37.170913   27.004186   30.821433
  42 H     1.0000    0     1.008   38.380338   27.401029   33.901687
  43 H     1.0000    0     1.008   39.911016   29.895467   28.988399
  44 H     1.0000    0     1.008   41.498386   29.971056   31.766296
  45 C     6.0000    0    12.011   52.931229   30.575769   34.374118
  46 C     6.0000    0    12.011   51.476140   31.634015   36.509509
  47 C     6.0000    0    12.011   49.680900   33.580433   35.413468
  48 C     6.0000    0    12.011   50.871428   34.544194   33.032413
  49 C     6.0000    0    12.011   52.458797   32.371009   32.163139
  50 H     1.0000    0     1.008   52.439900   28.629351   34.015070
  51 H     1.0000    0     1.008   54.877647   30.556872   34.865447
  52 H     1.0000    0     1.008   52.628873   32.673365   37.889009
  53 H     1.0000    0     1.008   50.550174   29.933262   37.246502
  54 H     1.0000    0     1.008   49.246263   35.186701   36.660687
  55 H     1.0000    0     1.008   48.150222   32.408803   34.657577
  56 H     1.0000    0     1.008   51.891880   36.263845   33.467050
  57 H     1.0000    0     1.008   49.359647   35.054420   31.596221
  58 H     1.0000    0     1.008   54.367421   33.013516   31.312762
  59 H     1.0000    0     1.008   51.476140   31.237173   30.651358
  60 C     6.0000    0    12.011   44.597537   40.666906   22.393255
  61 C     6.0000    0    12.011   45.315633   43.274728   23.168042
  62 C     6.0000    0    12.011   43.747160   45.107763   21.580672
  63 C     6.0000    0    12.011   41.630667   43.577085   20.541323
  64 C     6.0000    0    12.011   41.933023   40.818084   21.335008
  65 H     1.0000    0     1.008   44.427461   39.438584   24.075111
  66 H     1.0000    0     1.008   46.052626   39.929913   20.975960
  67 H     1.0000    0     1.008   47.299845   43.577085   22.979070
  68 H     1.0000    0     1.008   44.880996   43.652674   25.095563
  69 H     1.0000    0     1.008   44.654229   46.014831   19.917713
  70 H     1.0000    0     1.008   42.858989   46.657338   22.525536
  71 H     1.0000    0     1.008   41.573975   43.822749   18.500419
  72 H     1.0000    0     1.008   39.740941   44.238489   21.164933
  73 H     1.0000    0     1.008   41.970817   39.533071   19.577563
  74 H     1.0000    0     1.008   40.345653   40.383447   22.544433
  75 C     6.0000    0    12.011   46.222701   47.262051   39.155125
  76 C     6.0000    0    12.011   49.095085   48.093530   39.381893
  77 C     6.0000    0    12.011   49.605311   49.983256   37.359886
  78 C     6.0000    0    12.011   47.243153   50.361201   35.848105
  79 C     6.0000    0    12.011   45.429016   48.206914   36.490612
  80 H     1.0000    0     1.008   44.975482   48.074633   40.629112
  81 H     1.0000    0     1.008   46.166009   45.221146   39.136228
  82 H     1.0000    0     1.008   50.455688   46.525057   39.098434
  83 H     1.0000    0     1.008   49.454133   48.584859   41.403900
  84 H     1.0000    0     1.008   51.192681   49.491927   36.207153
  85 H     1.0000    0     1.008   50.210023   51.797393   37.926804
  86 H     1.0000    0     1.008   47.526612   50.493482   33.637125
  87 H     1.0000    0     1.008   46.222701   52.250928   36.074872
  88 H     1.0000    0     1.008   45.599092   46.487263   35.186701
  89 H     1.0000    0     1.008   43.369215   48.754934   36.698482

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.585244460643     0.00000000     0.00000000
 C      2   1   0     1.527645246777   106.61113489     0.00000000
 C      3   2   1     1.525581856211   107.21385229    22.36271093
 C      1   2   3     1.511224668936   105.78282447   340.45569742
 H      1   2   3     1.144290172989   113.26865705   226.60261730
 H      1   2   3     1.068877916322   115.59474095   106.45540032
 H      2   1   3     1.114674840480   106.37274480   245.68970237
 H      2   1   3     1.049666613740   121.40610533   124.01080622
 H      3   2   1     1.116870628139   106.22414348   262.76773042
 H      3   2   1     1.113956911195   115.24980494   147.14859200
 H      4   3   2     1.052283231834   109.56532931   219.12100628
 H      4   3   2     1.073592101312   105.97986282    97.61126446
 H      5   1   2     1.120044641967   111.42164431   130.30252148
 H      5   1   2     1.102088925632   111.55512982   246.96200589
 C     14   5   1     2.857428914251   140.58044187   237.27040466
 C     16  14   5     1.540714120140    85.35265882   186.70732984
 C     17  16  14     1.525844028726   107.32819772   267.77972558
 C     18  17  16     1.532383763944   106.44688459     2.75396676
 C     16  14   5     1.514727698301    82.99837485    74.89513346
 H     16  14   5     1.085771615028    45.55387336   312.28851327
 H     16  14   5     1.106074138564   151.20406449   316.13278181
 H     17  16  14     1.105486318323   113.73259480   150.18100850
 H     17  16  14     1.119687456391   114.02294925    34.38376366
 H     18  17  16     1.151564153662   112.46767924   237.11740518
 H     18  17  16     1.086278049120   105.96165496   125.53248731
 H     19  18  17     1.032860106694   108.90472845   248.40746289
 H     19  18  17     1.073964617667   111.90241384   138.76728827
 H     20  16  14     1.076150547089   110.48257743   218.93630041
 H     20  16  14     1.107293998900   108.01801727   342.59666235
 C      7   1   2     3.109340766143   141.45010565    17.58363110
 C     31   7   1     1.603683260498   115.06159705   204.45734849
 C     32  31   7     1.487884404112   107.08220771   239.48329542
 C     33  32  31     1.542919310917   106.66379973   349.17154854
 C     31   7   1     1.470578117612   120.58535056    71.68510562
 H     31   7   1     1.107248842853    19.52686882   128.70299263
 H     31   7   1     1.109324118551    89.16277566   323.04728502
 H     32  31   7     1.102270384252   115.64332519   117.00118066
 H     32  31   7     1.134327994894   111.88971032   352.34678792
 H     33  32  31     1.108918391948   102.34308504   224.28276918
 H     33  32  31     1.112384825499   109.37211288   101.62964963
 H     34  33  32     1.135737645762   111.94914234   244.54029318
 H     34  33  32     1.075220907535   108.35068269   128.25931552
 H     35  31   7     1.098817546274   113.11633064   244.31411743
 H     35  31   7     1.079675877289   111.99685667   358.96462209
 C      6   1   2     5.329099361055   137.49939136   334.34239707
 C     46   6   1     1.477633242723    42.81844136   187.07709098
 C     47  46   6     1.516509149329   106.93959781   352.67626279
 C     48  47  46     1.498198918702   106.82398346   333.23967584
 C     49  48  47     1.496562728388   103.47058888    27.80518162
 H     46   6   1     1.079166344916   115.07949040   282.66045967
 H     46   6   1     1.062355872578   136.77807978   124.29291608
 H     47  46   6     1.098863048792   114.10723146   236.81446983
 H     47  46   6     1.096448813215   101.17517514   112.73391637
 H     48  47  46     1.100454451579   115.22423142   211.72025996
 H     48  47  46     1.095673308975   102.61531729    79.38045251
 H     49  48  47     1.082866566111   108.48960796   264.60482374
 H     49  48  47     1.136001760562   110.32981558   147.60571738
 H     50  49  48     1.156805947426   112.56757503   218.27950143
 H     50  49  48     1.127120224288   111.60895995    98.64661403
 C     11   3   2     3.920943763943   116.93490638    81.43061240
 C     61  11   3     1.488925787271    62.73084813   142.50641365
 C     62  61  11     1.528201557387   107.35696442   223.31080798
 C     63  62  61     1.487615541731   105.45728384    17.34093536
 C     61  11   3     1.519243232666   116.36207042    46.29912785
 H     61  11   3     1.105757658802    47.41207505   320.50635807
 H     61  11   3     1.143459662603   129.45001497   235.32458161
 H     62  61  11     1.066817697641   111.36998561    99.34878366
 H     62  61  11     1.064565639122   112.50876805   340.60024697
 H     63  62  61     1.111395519156   118.34565480   259.65522574
 H     63  62  61     1.069252075051   117.93521351   134.17441335
 H     64  63  62     1.088209538646   108.82259247   232.89757869
 H     64  63  62     1.109684639886   113.37710545   118.37314307
 H     65  61  11     1.152258651519   104.49643308   205.73715455
 H     65  61  11     1.080786750474   119.46197455   331.19124731
 C     13   4   3     3.553097240437   119.46742897   177.79964433
 C     76  13   4     1.586946753990   109.28244552   172.46626894
 C     77  76  13     1.489227987919   107.78835082    72.67760939
 C     78  77  76     1.497497913187   108.79484841   359.08939003
 C     79  78  77     1.528659543522   107.80560373   345.58236993
 H     76  13   4     1.108557621416   136.49547745   349.66721395
 H     76  13   4     1.080462863776    53.63575916    74.24869350
 H     77  76  13     1.108963480012   113.83609871   314.51058711
 H     77  76  13     1.117407714310   107.44473384   203.39090969
 H     78  77  76     1.070186899565   112.87396493   233.43985558
 H     78  77  76     1.055461984157   117.48408363   120.05637912
 H     79  78  77     1.181651386831   115.52517877   221.94797614
 H     79  78  77     1.142803570173   117.07762728   109.38753214
 H     80  79  78     1.145556633257   114.14823747   268.35056633
 H     80  79  78     1.133269606051   115.77108811   139.52614348

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.995677885931     0.00000000     0.00000000
 C      2   1   0     2.886831146195   106.61113489     0.00000000
 C      3   2   1     2.882931903118   107.21385229    22.36271093
 C      1   2   3     2.855800751114   105.78282447   340.45569742
 H      1   2   3     2.162395044687   113.26865705   226.60261730
 H      1   2   3     2.019886532444   115.59474095   106.45540032
 H      2   1   3     2.106430176880   106.37274480   245.68970237
 H      2   1   3     1.983582431889   121.40610533   124.01080622
 H      3   2   1     2.110579614204   106.22414348   262.76773042
 H      3   2   1     2.105073487148   115.24980494   147.14859200
 H      4   3   2     1.988527123485   109.56532931   219.12100628
 H      4   3   2     2.028795051021   105.97986282    97.61126446
 H      5   1   2     2.116577631084   111.42164431   130.30252148
 H      5   1   2     2.082646244671   111.55512982   246.96200589
 C     14   5   1     5.399758095083   140.58044187   237.27040466
 C     16  14   5     2.911527737731    85.35265882   186.70732984
 C     17  16  14     2.883427337372   107.32819772   267.77972558
 C     18  17  16     2.895785645922   106.44688459     2.75396676
 C     16  14   5     2.862420517254    82.99837485    74.89513346
 H     16  14   5     2.051810996388    45.55387336   312.28851327
 H     16  14   5     2.090177205699   151.20406449   316.13278181
 H     17  16  14     2.089066386428   113.73259480   150.18100850
 H     17  16  14     2.115902648166   114.02294925    34.38376366
 H     18  17  16     2.176140876063   112.46767924   237.11740518
 H     18  17  16     2.052768018127   105.96165496   125.53248731
 H     19  18  17     1.951822736304   108.90472845   248.40746289
 H     19  18  17     2.029499004912   111.90241384   138.76728827
 H     20  16  14     2.033629812868   110.48257743   218.93630041
 H     20  16  14     2.092482407656   108.01801727   342.59666235
 C      7   1   2     5.875802505048   141.45010565    17.58363110
 C     31   7   1     3.030522167894   115.06159705   204.45734849
 C     32  31   7     2.811694042704   107.08220771   239.48329542
 C     33  32  31     2.915694944371   106.66379973   349.17154854
 C     31   7   1     2.778989900825   120.58535056    71.68510562
 H     31   7   1     2.092397075094    19.52686882   128.70299263
 H     31   7   1     2.096318777816    89.16277566   323.04728502
 H     32  31   7     2.082989151769   115.64332519   117.00118066
 H     32  31   7     2.143569256389   111.88971032   352.34678792
 H     33  32  31     2.095552065650   102.34308504   224.28276918
 H     33  32  31     2.102102675723   109.37211288   101.62964963
 H     34  33  32     2.146233110474   111.94914234   244.54029318
 H     34  33  32     2.031873048707   108.35068269   128.25931552
 H     35  31   7     2.076464233606   113.11633064   244.31411743
 H     35  31   7     2.040291721478   111.99685667   358.96462209
 C      6   1   2    10.070538332849   137.49939136   334.34239707
 C     46   6   1     2.792322155124    42.81844136   187.07709098
 C     47  46   6     2.865786971819   106.93959781   352.67626279
 C     48  47  46     2.831185650484   106.82398346   333.23967584
 C     49  48  47     2.828093698887   103.47058888    27.80518162
 H     46   6   1     2.039328844837   115.07949040   282.66045967
 H     46   6   1     2.007561655934   136.77807978   124.29291608
 H     47  46   6     2.076550220902   114.10723146   236.81446983
 H     47  46   6     2.071987976839   101.17517514   112.73391637
 H     48  47  46     2.079557536339   115.22423142   211.72025996
 H     48  47  46     2.070522486210   102.61531729    79.38045251
 H     49  48  47     2.046321249529   108.48960796   264.60482374
 H     49  48  47     2.146732215115   110.32981558   147.60571738
 H     50  49  48     2.186046430726   112.56757503   218.27950143
 H     50  49  48     2.129948543909   111.60895995    98.64661403
 C     11   3   2     7.409509900358   116.93490638    81.43061240
 C     61  11   3     2.813661971675    62.73084813   142.50641365
 C     62  61  11     2.887882420893   107.35696442   223.31080798
 C     63  62  61     2.811185966437   105.45728384    17.34093536
 C     61  11   3     2.870953640551   116.36207042    46.29912785
 H     61  11   3     2.089579145622    47.41207505   320.50635807
 H     61  11   3     2.160825607506   129.45001497   235.32458161
 H     62  61  11     2.015993283362   111.36998561    99.34878366
 H     62  61  11     2.011737509524   112.50876805   340.60024697
 H     63  62  61     2.100233157672   118.34565480   259.65522574
 H     63  62  61     2.020593589973   117.93521351   134.17441335
 H     64  63  62     2.056418004362   108.82259247   232.89757869
 H     64  63  62     2.097000064404   113.37710545   118.37314307
 H     65  61  11     2.177453286812   104.49643308   205.73715455
 H     65  61  11     2.042390967566   119.46197455   331.19124731
 C     13   4   3     6.714380711617   119.46742897   177.79964433
 C     76  13   4     2.998894754157   109.28244552   172.46626894
 C     77  76  13     2.814233048137   107.78835082    72.67760939
 C     78  77  76     2.829860942042   108.79484841   359.08939003
 C     79  78  77     2.888747889261   107.80560373   345.58236993
 H     76  13   4     2.094870308148   136.49547745   349.66721395
 H     76  13   4     2.041778910410    53.63575916    74.24869350
 H     77  76  13     2.095637269743   113.83609871   314.51058711
 H     77  76  13     2.111594559977   107.44473384   203.39090969
 H     78  77  76     2.022360152288   112.87396493   233.43985558
 H     78  77  76     1.994534094821   117.48408363   120.05637912
 H     79  78  77     2.232997506879   115.52517877   221.94797614
 H     79  78  77     2.159585772494   117.07762728   109.38753214
 H     80  79  78     2.164788307753   114.14823747   268.35056633
 H     80  79  78     2.141569191334   115.77108811   139.52614348

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.6 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     77886
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    141041
          la=0 lb=0:  27438 shell pairs
          la=1 lb=0:  24800 shell pairs
          la=1 lb=1:   5623 shell pairs
          la=2 lb=0:   8909 shell pairs
          la=2 lb=1:   3926 shell pairs
          la=2 lb=2:    688 shell pairs
          la=3 lb=0:   4032 shell pairs
          la=3 lb=1:   1770 shell pairs
          la=3 lb=2:    570 shell pairs
          la=3 lb=3:    130 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2874.765638669031 Eh

SHARK setup successfully completed in   2.7 seconds

Maximum memory used throughout the entire GTOINT-calculation: 113.5 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   2874.7656386690 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                        ... 5.511e-05
Time for diagonalization                   ...    0.267 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.216 sec
Total time needed                          ...    0.493 sec

Time for model grid setup =    0.846 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.1 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.7 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                  ...    46940
Total number of batches                      ...      790
Average number of points per batch           ...       59
Average number of grid points per atom       ...      522
UseSFitting                                  ... on

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

Total number of grid points                  ...    95577
Total number of batches                      ...     1536
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1062
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                  ...   206095
Total number of batches                      ...     3266
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2290
UseSFitting                                  ... on

Time for X-Grid setup             =    4.238 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3482627768   0.000000000000 0.03461898  0.00043428  0.2272438 0.7000
  1  -1170.0124400032  -0.664177226388 0.02811707  0.00034708  0.1628636 0.7000
                               ***Turning on DIIS***
  2  -1170.4012350286  -0.388795025379 0.02064683  0.00023033  0.1210827 0.7000
  3  -1174.8050056212  -4.403770592565 0.05155224  0.00050094  0.0893088 0.0000
  4  -1170.9582916736   3.846713947600 0.00638313  0.00009542  0.0083241 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  -1171.22901706  -0.2707253843  0.001026  0.001026  0.002815  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19394325   0.0350738031  0.000399  0.000492  0.002508  0.000036
  7  -1171.19407932  -0.0001360643  0.000139  0.000296  0.000941  0.000014
  8  -1171.19410029  -0.0000209674  0.000051  0.000044  0.000274  0.000004
  9  -1171.19410158  -0.0000012920  0.000011  0.000013  0.000044  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.544868300 Eh
New exchange energy                            =   -177.544969728 Eh
Exchange energy change after final integration =     -0.000101428 Eh
Total energy after final integration           =  -1171.194203021 Eh
Final COS-X integration done in                =    40.911 sec

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

Total Energy       :        -1171.19420302 Eh          -31869.81449 eV

Components:
Nuclear Repulsion  :         2874.76563867 Eh           78226.34998 eV
Electronic Energy  :        -4045.95984169 Eh         -110096.16447 eV
One Electron Energy:        -7302.25920942 Eh         -198704.57503 eV
Two Electron Energy:         3256.29936773 Eh           88608.41056 eV
Max COSX asymmetry :            0.00000571 Eh               0.00016 eV

Virial components:
Potential Energy   :        -2341.93085717 Eh          -63727.17845 eV
Kinetic Energy     :         1170.73665415 Eh           31857.36396 eV
Virial Ratio       :            2.00039082


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

  Last Energy change         ...   -1.5160e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.4425e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.7837e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.2844e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.5982e-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     -11.222266      -305.3734 
   1   2.0000     -11.216280      -305.2105 
   2   2.0000     -11.216179      -305.2077 
   3   2.0000     -11.215395      -305.1864 
   4   2.0000     -11.215293      -305.1836 
   5   2.0000     -11.215071      -305.1776 
   6   2.0000     -11.214139      -305.1522 
   7   2.0000     -11.213695      -305.1402 
   8   2.0000     -11.212894      -305.1184 
   9   2.0000     -11.212863      -305.1175 
  10   2.0000     -11.212536      -305.1086 
  11   2.0000     -11.212218      -305.1000 
  12   2.0000     -11.212118      -305.0973 
  13   2.0000     -11.211491      -305.0802 
  14   2.0000     -11.210522      -305.0538 
  15   2.0000     -11.210413      -305.0508 
  16   2.0000     -11.210197      -305.0450 
  17   2.0000     -11.209734      -305.0324 
  18   2.0000     -11.207346      -304.9674 
  19   2.0000     -11.206708      -304.9500 
  20   2.0000     -11.206609      -304.9473 
  21   2.0000     -11.205284      -304.9113 
  22   2.0000     -11.202290      -304.8298 
  23   2.0000     -11.202001      -304.8220 
  24   2.0000     -11.200407      -304.7786 
  25   2.0000     -11.199873      -304.7640 
  26   2.0000     -11.199440      -304.7523 
  27   2.0000     -11.199424      -304.7518 
  28   2.0000     -11.198016      -304.7135 
  29   2.0000     -11.197158      -304.6902 
  30   2.0000      -1.132506       -30.8171 
  31   2.0000      -1.123608       -30.5749 
  32   2.0000      -1.111498       -30.2454 
  33   2.0000      -1.110655       -30.2224 
  34   2.0000      -1.107624       -30.1400 
  35   2.0000      -1.105030       -30.0694 
  36   2.0000      -0.980790       -26.6887 
  37   2.0000      -0.977756       -26.6061 
  38   2.0000      -0.970529       -26.4094 
  39   2.0000      -0.967065       -26.3152 
  40   2.0000      -0.966304       -26.2945 
  41   2.0000      -0.965097       -26.2616 
  42   2.0000      -0.959317       -26.1043 
  43   2.0000      -0.954567       -25.9751 
  44   2.0000      -0.954070       -25.9616 
  45   2.0000      -0.953274       -25.9399 
  46   2.0000      -0.946841       -25.7648 
  47   2.0000      -0.941352       -25.6155 
  48   2.0000      -0.778165       -21.1750 
  49   2.0000      -0.775165       -21.0933 
  50   2.0000      -0.773310       -21.0428 
  51   2.0000      -0.772767       -21.0281 
  52   2.0000      -0.770689       -20.9715 
  53   2.0000      -0.767235       -20.8775 
  54   2.0000      -0.763602       -20.7787 
  55   2.0000      -0.760519       -20.6948 
  56   2.0000      -0.760113       -20.6837 
  57   2.0000      -0.754944       -20.5431 
  58   2.0000      -0.754786       -20.5388 
  59   2.0000      -0.752470       -20.4757 
  60   2.0000      -0.671424       -18.2704 
  61   2.0000      -0.663635       -18.0584 
  62   2.0000      -0.657963       -17.9041 
  63   2.0000      -0.654302       -17.8045 
  64   2.0000      -0.648572       -17.6485 
  65   2.0000      -0.645046       -17.5526 
  66   2.0000      -0.644830       -17.5467 
  67   2.0000      -0.643843       -17.5199 
  68   2.0000      -0.642598       -17.4860 
  69   2.0000      -0.637605       -17.3501 
  70   2.0000      -0.636743       -17.3267 
  71   2.0000      -0.633350       -17.2343 
  72   2.0000      -0.586046       -15.9471 
  73   2.0000      -0.583154       -15.8684 
  74   2.0000      -0.578926       -15.7534 
  75   2.0000      -0.578108       -15.7311 
  76   2.0000      -0.570936       -15.5360 
  77   2.0000      -0.570762       -15.5312 
  78   2.0000      -0.570206       -15.5161 
  79   2.0000      -0.567822       -15.4512 
  80   2.0000      -0.563901       -15.3445 
  81   2.0000      -0.560548       -15.2533 
  82   2.0000      -0.556754       -15.1500 
  83   2.0000      -0.549511       -14.9529 
  84   2.0000      -0.492876       -13.4118 
  85   2.0000      -0.492144       -13.3919 
  86   2.0000      -0.490013       -13.3339 
  87   2.0000      -0.488962       -13.3053 
  88   2.0000      -0.484679       -13.1888 
  89   2.0000      -0.483010       -13.1434 
  90   2.0000      -0.482612       -13.1325 
  91   2.0000      -0.480678       -13.0799 
  92   2.0000      -0.477435       -12.9917 
  93   2.0000      -0.474128       -12.9017 
  94   2.0000      -0.473741       -12.8911 
  95   2.0000      -0.472048       -12.8451 
  96   2.0000      -0.469331       -12.7711 
  97   2.0000      -0.468606       -12.7514 
  98   2.0000      -0.467244       -12.7144 
  99   2.0000      -0.465896       -12.6777 
 100   2.0000      -0.463599       -12.6152 
 101   2.0000      -0.462256       -12.5786 
 102   2.0000      -0.461185       -12.5495 
 103   2.0000      -0.458229       -12.4690 
 104   2.0000      -0.456639       -12.4258 
 105   2.0000      -0.455072       -12.3831 
 106   2.0000      -0.453504       -12.3405 
 107   2.0000      -0.450957       -12.2712 
 108   2.0000      -0.446603       -12.1527 
 109   2.0000      -0.442897       -12.0518 
 110   2.0000      -0.442499       -12.0410 
 111   2.0000      -0.440471       -11.9858 
 112   2.0000      -0.437440       -11.9034 
 113   2.0000      -0.435737       -11.8570 
 114   2.0000      -0.432065       -11.7571 
 115   2.0000      -0.431204       -11.7337 
 116   2.0000      -0.429453       -11.6860 
 117   2.0000      -0.427690       -11.6380 
 118   2.0000      -0.426335       -11.6012 
 119   2.0000      -0.416681       -11.3385 
 120   0.0000       0.108234         2.9452 
 121   0.0000       0.120212         3.2711 
 122   0.0000       0.122304         3.3281 
 123   0.0000       0.125564         3.4168 
 124   0.0000       0.138088         3.7576 
 125   0.0000       0.142446         3.8762 
 126   0.0000       0.145620         3.9625 
 127   0.0000       0.154230         4.1968 
 128   0.0000       0.154733         4.2105 
 129   0.0000       0.160078         4.3559 
 130   0.0000       0.161934         4.4064 
 131   0.0000       0.163484         4.4486 
 132   0.0000       0.167040         4.5454 
 133   0.0000       0.169767         4.6196 
 134   0.0000       0.173954         4.7335 
 135   0.0000       0.175269         4.7693 
 136   0.0000       0.177545         4.8312 
 137   0.0000       0.180666         4.9162 
 138   0.0000       0.182046         4.9537 
 139   0.0000       0.185621         5.0510 
 140   0.0000       0.186021         5.0619 
 141   0.0000       0.189515         5.1570 
 142   0.0000       0.190881         5.1941 
 143   0.0000       0.193859         5.2752 
 144   0.0000       0.196734         5.3534 
 145   0.0000       0.200341         5.4516 
 146   0.0000       0.203069         5.5258 
 147   0.0000       0.205688         5.5971 
 148   0.0000       0.207361         5.6426 
 149   0.0000       0.210471         5.7272 
 150   0.0000       0.212576         5.7845 
 151   0.0000       0.213832         5.8187 
 152   0.0000       0.217134         5.9085 
 153   0.0000       0.218168         5.9366 
 154   0.0000       0.220088         5.9889 
 155   0.0000       0.224680         6.1139 
 156   0.0000       0.225128         6.1260 
 157   0.0000       0.226194         6.1551 
 158   0.0000       0.229566         6.2468 
 159   0.0000       0.236756         6.4425 
 160   0.0000       0.238335         6.4854 
 161   0.0000       0.244572         6.6552 
 162   0.0000       0.248527         6.7628 
 163   0.0000       0.249281         6.7833 
 164   0.0000       0.256458         6.9786 
 165   0.0000       0.259914         7.0726 
 166   0.0000       0.264871         7.2075 
 167   0.0000       0.267979         7.2921 
 168   0.0000       0.269944         7.3455 
 169   0.0000       0.271299         7.3824 
 170   0.0000       0.274632         7.4731 
 171   0.0000       0.277531         7.5520 
 172   0.0000       0.279814         7.6141 
 173   0.0000       0.281937         7.6719 
 174   0.0000       0.283089         7.7032 
 175   0.0000       0.285308         7.7636 
 176   0.0000       0.286121         7.7857 
 177   0.0000       0.288205         7.8425 
 178   0.0000       0.290832         7.9139 
 179   0.0000       0.292300         7.9539 
 180   0.0000       0.294016         8.0006 
 181   0.0000       0.297032         8.0827 
 182   0.0000       0.298557         8.1242 
 183   0.0000       0.299285         8.1440 
 184   0.0000       0.301219         8.1966 
 185   0.0000       0.301545         8.2055 
 186   0.0000       0.304149         8.2763 
 187   0.0000       0.306030         8.3275 
 188   0.0000       0.310564         8.4509 
 189   0.0000       0.311756         8.4833 
 190   0.0000       0.313920         8.5422 
 191   0.0000       0.317971         8.6524 
 192   0.0000       0.320617         8.7244 
 193   0.0000       0.325863         8.8672 
 194   0.0000       0.326808         8.8929 
 195   0.0000       0.328565         8.9407 
 196   0.0000       0.332370         9.0442 
 197   0.0000       0.336978         9.1696 
 198   0.0000       0.338848         9.2205 
 199   0.0000       0.343973         9.3600 
 200   0.0000       0.345852         9.4111 
 201   0.0000       0.348260         9.4766 
 202   0.0000       0.351331         9.5602 
 203   0.0000       0.352355         9.5881 
 204   0.0000       0.354968         9.6592 
 205   0.0000       0.359265         9.7761 
 206   0.0000       0.361450         9.8356 
 207   0.0000       0.363864         9.9012 
 208   0.0000       0.364882         9.9290 
 209   0.0000       0.369490        10.0543 
 210   0.0000       0.371745        10.1157 
 211   0.0000       0.375622        10.2212 
 212   0.0000       0.377887        10.2828 
 213   0.0000       0.385178        10.4812 
 214   0.0000       0.388493        10.5714 
 215   0.0000       0.389978        10.6118 
 216   0.0000       0.393451        10.7064 
 217   0.0000       0.397022        10.8035 
 218   0.0000       0.401517        10.9258 
 219   0.0000       0.403624        10.9832 
 220   0.0000       0.410107        11.1596 
 221   0.0000       0.411333        11.1929 
 222   0.0000       0.414650        11.2832 
 223   0.0000       0.417978        11.3738 
 224   0.0000       0.420186        11.4338 
 225   0.0000       0.422493        11.4966 
 226   0.0000       0.424970        11.5640 
 227   0.0000       0.428779        11.6677 
 228   0.0000       0.429628        11.6908 
 229   0.0000       0.432413        11.7666 
 230   0.0000       0.435922        11.8620 
 231   0.0000       0.440610        11.9896 
 232   0.0000       0.449561        12.2332 
 233   0.0000       0.452438        12.3115 
 234   0.0000       0.459582        12.5059 
 235   0.0000       0.462780        12.5929 
 236   0.0000       0.468739        12.7550 
 237   0.0000       0.472472        12.8566 
 238   0.0000       0.479702        13.0533 
 239   0.0000       0.482259        13.1229 
 240   0.0000       0.487685        13.2706 
 241   0.0000       0.489134        13.3100 
 242   0.0000       0.491326        13.3696 
 243   0.0000       0.496190        13.5020 
 244   0.0000       0.500422        13.6172 
 245   0.0000       0.504318        13.7232 
 246   0.0000       0.507150        13.8002 
 247   0.0000       0.511235        13.9114 
 248   0.0000       0.512286        13.9400 
 249   0.0000       0.514602        14.0030 
 250   0.0000       0.517856        14.0916 
 251   0.0000       0.518386        14.1060 
 252   0.0000       0.523169        14.2362 
 253   0.0000       0.526929        14.3385 
 254   0.0000       0.527872        14.3641 
 255   0.0000       0.529395        14.4056 
 256   0.0000       0.533139        14.5075 
 257   0.0000       0.538362        14.6496 
 258   0.0000       0.542848        14.7716 
 259   0.0000       0.546120        14.8607 
 260   0.0000       0.548910        14.9366 
 261   0.0000       0.551799        15.0152 
 262   0.0000       0.553883        15.0719 
 263   0.0000       0.555562        15.1176 
 264   0.0000       0.558737        15.2040 
 265   0.0000       0.559000        15.2112 
 266   0.0000       0.561168        15.2702 
 267   0.0000       0.566763        15.4224 
 268   0.0000       0.567337        15.4380 
 269   0.0000       0.568778        15.4772 
 270   0.0000       0.570475        15.5234 
 271   0.0000       0.572492        15.5783 
 272   0.0000       0.574199        15.6247 
 273   0.0000       0.575295        15.6546 
 274   0.0000       0.576014        15.6741 
 275   0.0000       0.577355        15.7106 
 276   0.0000       0.579494        15.7688 
 277   0.0000       0.583022        15.8648 
 278   0.0000       0.585148        15.9227 
 279   0.0000       0.586405        15.9569 
 280   0.0000       0.587880        15.9970 
 281   0.0000       0.590962        16.0809 
 282   0.0000       0.591666        16.1000 
 283   0.0000       0.595215        16.1966 
 284   0.0000       0.597427        16.2568 
 285   0.0000       0.598095        16.2750 
 286   0.0000       0.599257        16.3066 
 287   0.0000       0.601596        16.3702 
 288   0.0000       0.602478        16.3943 
 289   0.0000       0.605287        16.4707 
 290   0.0000       0.606335        16.4992 
 291   0.0000       0.607410        16.5285 
 292   0.0000       0.609621        16.5886 
 293   0.0000       0.612590        16.6694 
 294   0.0000       0.613597        16.6968 
 295   0.0000       0.614235        16.7142 
 296   0.0000       0.617868        16.8130 
 297   0.0000       0.618979        16.8433 
 298   0.0000       0.619653        16.8616 
 299   0.0000       0.622603        16.9419 
 300   0.0000       0.624928        17.0052 
 301   0.0000       0.625812        17.0292 
 302   0.0000       0.629174        17.1207 
 303   0.0000       0.631988        17.1973 
 304   0.0000       0.632330        17.2066 
 305   0.0000       0.636916        17.3314 
 306   0.0000       0.637905        17.3583 
 307   0.0000       0.640346        17.4247 
 308   0.0000       0.641944        17.4682 
 309   0.0000       0.646702        17.5977 
 310   0.0000       0.649354        17.6698 
 311   0.0000       0.651485        17.7278 
 312   0.0000       0.654512        17.8102 
 313   0.0000       0.656317        17.8593 
 314   0.0000       0.657289        17.8857 
 315   0.0000       0.665183        18.1005 
 316   0.0000       0.670358        18.2414 
 317   0.0000       0.673957        18.3393 
 318   0.0000       0.677787        18.4435 
 319   0.0000       0.679701        18.4956 
 320   0.0000       0.682488        18.5714 
 321   0.0000       0.685050        18.6412 
 322   0.0000       0.686333        18.6761 
 323   0.0000       0.690135        18.7795 
 324   0.0000       0.690967        18.8022 
 325   0.0000       0.694201        18.8902 
 326   0.0000       0.695307        18.9203 
 327   0.0000       0.701653        19.0930 
 328   0.0000       0.703910        19.1544 
 329   0.0000       0.708420        19.2771 
 330   0.0000       0.709697        19.3118 
 331   0.0000       0.712148        19.3785 
 332   0.0000       0.713748        19.4221 
 333   0.0000       0.715284        19.4639 
 334   0.0000       0.717677        19.5290 
 335   0.0000       0.718063        19.5395 
 336   0.0000       0.720685        19.6108 
 337   0.0000       0.721438        19.6313 
 338   0.0000       0.722878        19.6705 
 339   0.0000       0.727396        19.7934 
 340   0.0000       0.729020        19.8377 
 341   0.0000       0.732280        19.9264 
 342   0.0000       0.736688        20.0463 
 343   0.0000       0.739691        20.1280 
 344   0.0000       0.741004        20.1637 
 345   0.0000       0.745025        20.2732 
 346   0.0000       0.750983        20.4353 
 347   0.0000       0.753329        20.4991 
 348   0.0000       0.756202        20.5773 
 349   0.0000       0.761583        20.7237 
 350   0.0000       0.765788        20.8382 
 351   0.0000       0.770883        20.9768 
 352   0.0000       0.772094        21.0097 
 353   0.0000       0.777043        21.1444 
 354   0.0000       0.778744        21.1907 
 355   0.0000       0.782406        21.2904 
 356   0.0000       0.789983        21.4965 
 357   0.0000       0.795720        21.6526 
 358   0.0000       0.800452        21.7814 
 359   0.0000       0.806500        21.9460 
 360   0.0000       0.812459        22.1081 
 361   0.0000       0.813920        22.1479 
 362   0.0000       0.817539        22.2464 
 363   0.0000       0.823500        22.4086 
 364   0.0000       0.829656        22.5761 
 365   0.0000       0.835169        22.7261 
 366   0.0000       0.838502        22.8168 
 367   0.0000       0.843086        22.9415 
 368   0.0000       0.847702        23.0671 
 369   0.0000       0.851865        23.1804 
 370   0.0000       0.856451        23.3052 
 371   0.0000       0.858610        23.3640 
 372   0.0000       0.859579        23.3903 
 373   0.0000       0.864118        23.5138 
 374   0.0000       0.866279        23.5726 
 375   0.0000       0.872846        23.7513 
 376   0.0000       0.876898        23.8616 
 377   0.0000       0.880112        23.9491 
 378   0.0000       0.884078        24.0570 
 379   0.0000       0.885515        24.0961 
 380   0.0000       0.890098        24.2208 
 381   0.0000       0.895879        24.3781 
 382   0.0000       0.900961        24.5164 
 383   0.0000       0.907373        24.6909 
 384   0.0000       0.915476        24.9114 
 385   0.0000       0.920977        25.0611 
 386   0.0000       0.922109        25.0919 
 387   0.0000       0.927188        25.2301 
 388   0.0000       0.933742        25.4084 
 389   0.0000       0.937740        25.5172 
 390   0.0000       0.942784        25.6545 
 391   0.0000       0.954172        25.9643 
 392   0.0000       0.971553        26.4373 
 393   0.0000       0.984409        26.7871 
 394   0.0000       0.995975        27.1019 
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 845   0.0000       3.103737        84.4570 
 846   0.0000       3.105129        84.4949 
 847   0.0000       3.108261        84.5801 
 848   0.0000       3.108583        84.5888 
 849   0.0000       3.110500        84.6410 
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 854   0.0000       3.135643        85.3252 
 855   0.0000       3.143186        85.5305 
 856   0.0000       3.156591        85.8952 
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 858   0.0000       3.167719        86.1980 
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 863   0.0000       3.184375        86.6512 
 864   0.0000       3.188315        86.7585 
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 866   0.0000       3.191690        86.8503 
 867   0.0000       3.197447        87.0070 
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 869   0.0000       3.214190        87.4626 
 870   0.0000       3.220626        87.6377 
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 937   0.0000       3.485649        94.8493 
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 966   0.0000       3.602677        98.0338 
 967   0.0000       3.603055        98.0441 
 968   0.0000       3.606913        98.1491 
 969   0.0000       3.612453        98.2998 
 970   0.0000       3.616675        98.4147 
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 975   0.0000       3.635618        98.9302 
 976   0.0000       3.639132        99.0258 
 977   0.0000       3.643088        99.1335 
 978   0.0000       3.644164        99.1627 
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 981   0.0000       3.654146        99.4344 
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 989   0.0000       3.678260       100.0905 
 990   0.0000       3.682349       100.2018 
 991   0.0000       3.687994       100.3554 
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 995   0.0000       3.709602       100.9434 
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 998   0.0000       3.722044       101.2820 
 999   0.0000       3.726230       101.3959 
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 1003   0.0000       3.746863       101.9573 
 1004   0.0000       3.749754       102.0360 
 1005   0.0000       3.750388       102.0532 
 1006   0.0000       3.757684       102.2518 
 1007   0.0000       3.760652       102.3325 
 1008   0.0000       3.762182       102.3742 
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 1016   0.0000       3.807425       103.6053 
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 1020   0.0000       3.820946       103.9732 
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 1022   0.0000       3.825566       104.0989 
 1023   0.0000       3.828690       104.1839 
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 1025   0.0000       3.841114       104.5220 
 1026   0.0000       3.850887       104.7880 
 1027   0.0000       3.855446       104.9120 
 1028   0.0000       3.859903       105.0333 
 1029   0.0000       3.862186       105.0954 
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 1031   0.0000       3.873645       105.4072 
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 1033   0.0000       3.877052       105.5000 
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 1035   0.0000       3.882716       105.6541 
 1036   0.0000       3.885461       105.7288 
 1037   0.0000       3.886149       105.7475 
 1038   0.0000       3.896052       106.0170 
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 1040   0.0000       3.921813       106.7180 
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 1043   0.0000       3.936218       107.1099 
 1044   0.0000       3.941238       107.2465 
 1045   0.0000       3.958329       107.7116 
 1046   0.0000       3.968464       107.9874 
 1047   0.0000       3.969813       108.0241 
 1048   0.0000       3.973917       108.1358 
 1049   0.0000       3.976673       108.2108 
 1050   0.0000       3.986911       108.4894 
 1051   0.0000       3.990039       108.5745 
 1052   0.0000       3.994840       108.7051 
 1053   0.0000       3.998076       108.7932 
 1054   0.0000       4.001411       108.8839 
 1055   0.0000       4.005646       108.9992 
 1056   0.0000       4.021666       109.4351 
 1057   0.0000       4.026939       109.5786 
 1058   0.0000       4.027625       109.5973 
 1059   0.0000       4.031505       109.7028 
 1060   0.0000       4.039537       109.9214 
 1061   0.0000       4.044989       110.0697 
 1062   0.0000       4.057031       110.3974 
 1063   0.0000       4.059983       110.4778 
 1064   0.0000       4.062008       110.5329 
 1065   0.0000       4.066984       110.6683 
 1066   0.0000       4.073980       110.8586 
 1067   0.0000       4.082981       111.1036 
 1068   0.0000       4.088989       111.2670 
 1069   0.0000       4.097813       111.5072 
 1070   0.0000       4.106060       111.7316 
 1071   0.0000       4.123663       112.2106 
 1072   0.0000       4.128457       112.3410 
 1073   0.0000       4.143288       112.7446 
 1074   0.0000       4.146656       112.8362 
 1075   0.0000       4.152012       112.9820 
 1076   0.0000       4.166138       113.3664 
 1077   0.0000       4.167468       113.4026 
 1078   0.0000       4.171909       113.5234 
 1079   0.0000       4.179279       113.7240 
 1080   0.0000       4.183867       113.8488 
 1081   0.0000       4.197947       114.2319 
 1082   0.0000       4.201906       114.3397 
 1083   0.0000       4.206596       114.4673 
 1084   0.0000       4.210342       114.5692 
 1085   0.0000       4.213203       114.6471 
 1086   0.0000       4.214684       114.6874 
 1087   0.0000       4.219386       114.8153 
 1088   0.0000       4.221863       114.8827 
 1089   0.0000       4.223679       114.9321 
 1090   0.0000       4.224460       114.9534 
 1091   0.0000       4.228684       115.0683 
 1092   0.0000       4.232531       115.1730 
 1093   0.0000       4.233646       115.2034 
 1094   0.0000       4.240939       115.4018 
 1095   0.0000       4.242564       115.4460 
 1096   0.0000       4.244964       115.5113 
 1097   0.0000       4.249841       115.6440 
 1098   0.0000       4.254970       115.7836 
 1099   0.0000       4.262715       115.9944 
 1100   0.0000       4.266025       116.0844 
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 1102   0.0000       4.276667       116.3740 
 1103   0.0000       4.278647       116.4279 
 1104   0.0000       4.282466       116.5318 
 1105   0.0000       4.289526       116.7239 
 1106   0.0000       4.292136       116.7950 
 1107   0.0000       4.294206       116.8513 
 1108   0.0000       4.295008       116.8731 
 1109   0.0000       4.302201       117.0689 
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 1111   0.0000       4.312164       117.3399 
 1112   0.0000       4.316304       117.4526 
 1113   0.0000       4.320453       117.5655 
 1114   0.0000       4.327060       117.7453 
 1115   0.0000       4.332407       117.8908 
 1116   0.0000       4.335812       117.9834 
 1117   0.0000       4.336932       118.0139 
 1118   0.0000       4.341420       118.1361 
 1119   0.0000       4.345960       118.2596 
 1120   0.0000       4.355348       118.5151 
 1121   0.0000       4.356598       118.5491 
 1122   0.0000       4.359297       118.6225 
 1123   0.0000       4.367315       118.8407 
 1124   0.0000       4.374517       119.0367 
 1125   0.0000       4.385045       119.3231 
 1126   0.0000       4.388551       119.4185 
 1127   0.0000       4.390990       119.4849 
 1128   0.0000       4.391878       119.5091 
 1129   0.0000       4.399413       119.7141 
 1130   0.0000       4.407824       119.9430 
 1131   0.0000       4.409247       119.9817 
 1132   0.0000       4.412701       120.0757 
 1133   0.0000       4.417289       120.2006 
 1134   0.0000       4.421720       120.3211 
 1135   0.0000       4.424906       120.4078 
 1136   0.0000       4.436498       120.7233 
 1137   0.0000       4.443141       120.9040 
 1138   0.0000       4.461485       121.4032 
 1139   0.0000       4.477901       121.8499 
 1140   0.0000       4.480903       121.9316 
 1141   0.0000       4.493913       122.2856 
 1142   0.0000       4.494584       122.3038 
 1143   0.0000       4.516588       122.9026 
 1144   0.0000       4.518803       122.9629 
 1145   0.0000       4.520250       123.0023 
 1146   0.0000       4.537235       123.4644 
 1147   0.0000       4.542198       123.5995 
 1148   0.0000       4.544854       123.6718 
 1149   0.0000       4.548176       123.7622 
 1150   0.0000       4.552207       123.8719 
 1151   0.0000       4.554970       123.9470 
 1152   0.0000       4.560376       124.0941 
 1153   0.0000       4.565344       124.2293 
 1154   0.0000       4.572468       124.4232 
 1155   0.0000       4.580577       124.6438 
 1156   0.0000       4.583730       124.7296 
 1157   0.0000       4.586477       124.8044 
 1158   0.0000       4.589934       124.8985 
 1159   0.0000       4.593637       124.9992 
 1160   0.0000       4.594610       125.0257 
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 1162   0.0000       4.609039       125.4183 
 1163   0.0000       4.618679       125.6806 
 1164   0.0000       4.619844       125.7124 
 1165   0.0000       4.627143       125.9110 
 1166   0.0000       4.632998       126.0703 
 1167   0.0000       4.638584       126.2223 
 1168   0.0000       4.641829       126.3106 
 1169   0.0000       4.646924       126.4492 
 1170   0.0000       4.652772       126.6084 
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 1173   0.0000       4.680662       127.3673 
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 1175   0.0000       4.695234       127.7638 
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 1177   0.0000       4.706253       128.0637 
 1178   0.0000       4.708259       128.1182 
 1179   0.0000       4.718643       128.4008 
 1180   0.0000       4.731764       128.7579 
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 1182   0.0000       4.738592       128.9436 
 1183   0.0000       4.745589       129.1340 
 1184   0.0000       4.770299       129.8064 
 1185   0.0000       4.776107       129.9645 
 1186   0.0000       4.781559       130.1128 
 1187   0.0000       4.788299       130.2962 
 1188   0.0000       4.799520       130.6016 
 1189   0.0000       4.801355       130.6515 
 1190   0.0000       4.813671       130.9866 
 1191   0.0000       4.816325       131.0589 
 1192   0.0000       4.817570       131.0927 
 1193   0.0000       4.820798       131.1806 
 1194   0.0000       4.833450       131.5249 
 1195   0.0000       4.844176       131.8167 
 1196   0.0000       4.850044       131.9764 
 1197   0.0000       4.856997       132.1656 
 1198   0.0000       4.860788       132.2688 
 1199   0.0000       4.868544       132.4798 
 1200   0.0000       4.878129       132.7406 
 1201   0.0000       4.893827       133.1678 
 1202   0.0000       4.898676       133.2998 
 1203   0.0000       4.907926       133.5514 
 1204   0.0000       4.939690       134.4158 
 1205   0.0000       4.953380       134.7883 
 1206   0.0000       4.978914       135.4831 
 1207   0.0000       4.997884       135.9993 
 1208   0.0000       5.014598       136.4542 
 1209   0.0000       5.022656       136.6734 
 1210   0.0000       5.028095       136.8214 
 1211   0.0000       5.042730       137.2197 
 1212   0.0000       5.047905       137.3605 
 1213   0.0000       5.057282       137.6156 
 1214   0.0000       5.072204       138.0217 
 1215   0.0000       5.083751       138.3359 
 1216   0.0000       5.084774       138.3637 
 1217   0.0000       5.089285       138.4865 
 1218   0.0000       5.094742       138.6350 
 1219   0.0000       5.117000       139.2406 
 1220   0.0000       5.132736       139.6689 
 1221   0.0000       5.147457       140.0694 
 1222   0.0000       5.179283       140.9355 
 1223   0.0000       5.203919       141.6058 
 1224   0.0000       5.212549       141.8407 
 1225   0.0000       5.220184       142.0484 
 1226   0.0000       5.227723       142.2536 
 1227   0.0000       5.233328       142.4061 
 1228   0.0000       5.234219       142.4303 
 1229   0.0000       5.235713       142.4710 
 1230   0.0000       5.237629       142.5231 
 1231   0.0000       5.244639       142.7139 
 1232   0.0000       5.262795       143.2079 
 1233   0.0000       5.283358       143.7675 
 1234   0.0000       5.285043       143.8133 
 1235   0.0000       5.288724       143.9135 
 1236   0.0000       5.291595       143.9916 
 1237   0.0000       5.293171       144.0345 
 1238   0.0000       5.294352       144.0666 
 1239   0.0000       5.294996       144.0842 
 1240   0.0000       5.305280       144.3640 
 1241   0.0000       5.318242       144.7167 
 1242   0.0000       5.323512       144.8601 
 1243   0.0000       5.332492       145.1045 
 1244   0.0000       5.337514       145.2412 
 1245   0.0000       5.348345       145.5359 
 1246   0.0000       5.367283       146.0512 
 1247   0.0000       5.374027       146.2347 
 1248   0.0000       5.387705       146.6069 
 1249   0.0000       5.392256       146.7308 
 1250   0.0000       5.395836       146.8282 
 1251   0.0000       5.401453       146.9810 
 1252   0.0000       5.404955       147.0763 
 1253   0.0000       5.410353       147.2232 
 1254   0.0000       5.418755       147.4518 
 1255   0.0000       5.420982       147.5124 
 1256   0.0000       5.429513       147.7446 
 1257   0.0000       5.447508       148.2342 
 1258   0.0000       5.469341       148.8283 
 1259   0.0000       5.486214       149.2875 
 1260   0.0000      23.255626       632.8178 
 1261   0.0000      23.260420       632.9482 
 1262   0.0000      23.302673       634.0980 
 1263   0.0000      23.323615       634.6678 
 1264   0.0000      23.350425       635.3974 
 1265   0.0000      23.377297       636.1286 
 1266   0.0000      23.503551       639.5641 
 1267   0.0000      23.561527       641.1417 
 1268   0.0000      23.572304       641.4350 
 1269   0.0000      23.580925       641.6696 
 1270   0.0000      23.585480       641.7935 
 1271   0.0000      23.589997       641.9164 
 1272   0.0000      23.607016       642.3796 
 1273   0.0000      23.613327       642.5513 
 1274   0.0000      23.617085       642.6535 
 1275   0.0000      23.621211       642.7658 
 1276   0.0000      23.628879       642.9745 
 1277   0.0000      23.633848       643.1097 
 1278   0.0000      23.654395       643.6688 
 1279   0.0000      23.657745       643.7600 
 1280   0.0000      23.679034       644.3393 
 1281   0.0000      23.685267       644.5089 
 1282   0.0000      23.710809       645.2039 
 1283   0.0000      23.726690       645.6361 
 1284   0.0000      23.736346       645.8988 
 1285   0.0000      23.764533       646.6658 
 1286   0.0000      23.769413       646.7986 
 1287   0.0000      23.792008       647.4134 
 1288   0.0000      23.794578       647.4834 
 1289   0.0000      23.802690       647.7041 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.127221
   1 C :   -0.150157
   2 C :   -0.202857
   3 C :   -0.128354
   4 C :   -0.193444
   5 H :    0.076144
   6 H :    0.084423
   7 H :    0.070331
   8 H :    0.089851
   9 H :    0.080716
  10 H :    0.090514
  11 H :    0.103279
  12 H :    0.069077
  13 H :    0.063348
  14 H :    0.085549
  15 C :   -0.179078
  16 C :   -0.179469
  17 C :   -0.191087
  18 C :   -0.157223
  19 C :   -0.117988
  20 H :    0.085688
  21 H :    0.086528
  22 H :    0.087411
  23 H :    0.091738
  24 H :    0.084136
  25 H :    0.080451
  26 H :    0.080722
  27 H :    0.082215
  28 H :    0.091209
  29 H :    0.054084
  30 C :   -0.116288
  31 C :   -0.185650
  32 C :   -0.131050
  33 C :   -0.192516
  34 C :   -0.169006
  35 H :    0.045165
  36 H :    0.085464
  37 H :    0.088059
  38 H :    0.077324
  39 H :    0.088427
  40 H :    0.074661
  41 H :    0.077818
  42 H :    0.092896
  43 H :    0.084738
  44 H :    0.078825
  45 C :   -0.160683
  46 C :   -0.123278
  47 C :   -0.142794
  48 C :   -0.162305
  49 C :   -0.184706
  50 H :    0.083075
  51 H :    0.075385
  52 H :    0.068651
  53 H :    0.075633
  54 H :    0.090788
  55 H :    0.062300
  56 H :    0.073442
  57 H :    0.076020
  58 H :    0.084437
  59 H :    0.084576
  60 C :   -0.132027
  61 C :   -0.129075
  62 C :   -0.179582
  63 C :   -0.169040
  64 C :   -0.179939
  65 H :    0.071518
  66 H :    0.089132
  67 H :    0.078626
  68 H :    0.075001
  69 H :    0.081034
  70 H :    0.078877
  71 H :    0.075667
  72 H :    0.072252
  73 H :    0.074449
  74 H :    0.093048
  75 C :   -0.156642
  76 C :   -0.195925
  77 C :   -0.139923
  78 C :   -0.212180
  79 C :   -0.103679
  80 H :    0.088953
  81 H :    0.074363
  82 H :    0.082937
  83 H :    0.091973
  84 H :    0.085255
  85 H :    0.081628
  86 H :    0.084170
  87 H :    0.090938
  88 H :    0.034423
  89 H :    0.083826
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.234218
   1 C :   -0.230823
   2 C :   -0.252908
   3 C :   -0.241669
   4 C :   -0.246672
   5 H :    0.133199
   6 H :    0.111552
   7 H :    0.125957
   8 H :    0.109208
   9 H :    0.122961
  10 H :    0.121418
  11 H :    0.113706
  12 H :    0.119501
  13 H :    0.126357
  14 H :    0.119667
  15 C :   -0.253896
  16 C :   -0.248022
  17 C :   -0.247717
  18 C :   -0.232170
  19 C :   -0.227154
  20 H :    0.120771
  21 H :    0.123609
  22 H :    0.123422
  23 H :    0.121421
  24 H :    0.126210
  25 H :    0.118432
  26 H :    0.113016
  27 H :    0.116679
  28 H :    0.118587
  29 H :    0.126877
  30 C :   -0.246830
  31 C :   -0.245446
  32 C :   -0.261891
  33 C :   -0.230345
  34 C :   -0.257501
  35 H :    0.126569
  36 H :    0.125449
  37 H :    0.119703
  38 H :    0.129546
  39 H :    0.131047
  40 H :    0.129221
  41 H :    0.126405
  42 H :    0.115274
  43 H :    0.121238
  44 H :    0.120483
  45 C :   -0.252724
  46 C :   -0.256378
  47 C :   -0.255025
  48 C :   -0.265698
  49 C :   -0.245324
  50 H :    0.120320
  51 H :    0.121420
  52 H :    0.126197
  53 H :    0.131185
  54 H :    0.124216
  55 H :    0.138288
  56 H :    0.119980
  57 H :    0.131879
  58 H :    0.130176
  59 H :    0.130062
  60 C :   -0.252787
  61 C :   -0.246812
  62 C :   -0.247995
  63 C :   -0.260671
  64 C :   -0.242598
  65 H :    0.130897
  66 H :    0.133065
  67 H :    0.120222
  68 H :    0.122919
  69 H :    0.126189
  70 H :    0.121260
  71 H :    0.120642
  72 H :    0.121427
  73 H :    0.133560
  74 H :    0.120488
  75 C :   -0.228932
  76 C :   -0.239545
  77 C :   -0.265494
  78 C :   -0.257699
  79 C :   -0.255374
  80 H :    0.119389
  81 H :    0.116733
  82 H :    0.124987
  83 H :    0.123563
  84 H :    0.124386
  85 H :    0.123359
  86 H :    0.128806
  87 H :    0.127427
  88 H :    0.133110
  89 H :    0.126681

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.778461  s :     2.778461
      pz      :     0.988335  p :     3.027492
      px      :     1.022981
      py      :     1.016176
      dz2     :     0.087751  d :     0.388622
      dxz     :     0.065678
      dyz     :     0.095277
      dx2y2   :     0.045222
      dxy     :     0.094693
      f0      :     0.005490  f :     0.039644
      f+1     :     0.003808
      f-1     :     0.009731
      f+2     :     0.005964
      f-2     :     0.005906
      f+3     :     0.002975
      f-3     :     0.005769
  1 C s       :     2.775123  s :     2.775123
      pz      :     0.988174  p :     3.030696
      px      :     1.032273
      py      :     1.010249
      dz2     :     0.076359  d :     0.386041
      dxz     :     0.063566
      dyz     :     0.102807
      dx2y2   :     0.080487
      dxy     :     0.062823
      f0      :     0.005996  f :     0.038963
      f+1     :     0.004666
      f-1     :     0.006410
      f+2     :     0.004920
      f-2     :     0.007275
      f+3     :     0.005590
      f-3     :     0.004106
  2 C s       :     2.775514  s :     2.775514
      pz      :     1.000957  p :     3.019586
      px      :     1.010285
      py      :     1.008344
      dz2     :     0.064099  d :     0.415449
      dxz     :     0.101238
      dyz     :     0.104252
      dx2y2   :     0.078464
      dxy     :     0.067397
      f0      :     0.009434  f :     0.042359
      f+1     :     0.002974
      f-1     :     0.007235
      f+2     :     0.006331
      f-2     :     0.005556
      f+3     :     0.005758
      f-3     :     0.005070
  3 C s       :     2.766003  s :     2.766003
      pz      :     1.007637  p :     3.041586
      px      :     1.022482
      py      :     1.011468
      dz2     :     0.109205  d :     0.393223
      dxz     :     0.058312
      dyz     :     0.095590
      dx2y2   :     0.032868
      dxy     :     0.097247
      f0      :     0.006531  f :     0.040856
      f+1     :     0.007739
      f-1     :     0.007531
      f+2     :     0.007794
      f-2     :     0.004731
      f+3     :     0.001459
      f-3     :     0.005072
  4 C s       :     2.776448  s :     2.776448
      pz      :     0.995282  p :     3.023717
      px      :     1.014069
      py      :     1.014366
      dz2     :     0.063190  d :     0.405422
      dxz     :     0.093333
      dyz     :     0.099544
      dx2y2   :     0.087160
      dxy     :     0.062196
      f0      :     0.005961  f :     0.041085
      f+1     :     0.002624
      f-1     :     0.010050
      f+2     :     0.005777
      f-2     :     0.005167
      f+3     :     0.008349
      f-3     :     0.003158
  5 H s       :     0.815339  s :     0.815339
      pz      :     0.017018  p :     0.051462
      px      :     0.020217
      py      :     0.014227
  6 H s       :     0.824444  s :     0.824444
      pz      :     0.013096  p :     0.064004
      px      :     0.030030
      py      :     0.020878
  7 H s       :     0.819116  s :     0.819116
      pz      :     0.018439  p :     0.054927
      px      :     0.018478
      py      :     0.018011
  8 H s       :     0.823284  s :     0.823284
      pz      :     0.015853  p :     0.067507
      px      :     0.035716
      py      :     0.015939
  9 H s       :     0.822652  s :     0.822652
      pz      :     0.016025  p :     0.054387
      px      :     0.026934
      py      :     0.011428
 10 H s       :     0.823422  s :     0.823422
      pz      :     0.018929  p :     0.055160
      px      :     0.020694
      py      :     0.015536
 11 H s       :     0.820536  s :     0.820536
      pz      :     0.014656  p :     0.065758
      px      :     0.027760
      py      :     0.023342
 12 H s       :     0.818006  s :     0.818006
      pz      :     0.014454  p :     0.062493
      px      :     0.029930
      py      :     0.018109
 13 H s       :     0.818765  s :     0.818765
      pz      :     0.014896  p :     0.054878
      px      :     0.028716
      py      :     0.011266
 14 H s       :     0.823549  s :     0.823549
      pz      :     0.023115  p :     0.056784
      px      :     0.021869
      py      :     0.011800
 15 C s       :     2.768172  s :     2.768172
      pz      :     1.011989  p :     3.029759
      px      :     1.013105
      py      :     1.004665
      dz2     :     0.124058  d :     0.413739
      dxz     :     0.065476
      dyz     :     0.091142
      dx2y2   :     0.074858
      dxy     :     0.058204
      f0      :     0.007145  f :     0.042225
      f+1     :     0.008442
      f-1     :     0.007577
      f+2     :     0.005590
      f-2     :     0.007192
      f+3     :     0.005187
      f-3     :     0.001093
 16 C s       :     2.777546  s :     2.777546
      pz      :     0.992560  p :     3.025767
      px      :     1.015744
      py      :     1.017463
      dz2     :     0.059526  d :     0.403700
      dxz     :     0.107303
      dyz     :     0.097938
      dx2y2   :     0.063428
      dxy     :     0.075505
      f0      :     0.007353  f :     0.041010
      f+1     :     0.004527
      f-1     :     0.007242
      f+2     :     0.004619
      f-2     :     0.006551
      f+3     :     0.003208
      f-3     :     0.007510
 17 C s       :     2.777269  s :     2.777269
      pz      :     1.003626  p :     3.021801
      px      :     1.003025
      py      :     1.015150
      dz2     :     0.090381  d :     0.406942
      dxz     :     0.087975
      dyz     :     0.091636
      dx2y2   :     0.082984
      dxy     :     0.053965
      f0      :     0.006381  f :     0.041705
      f+1     :     0.007329
      f-1     :     0.008574
      f+2     :     0.005758
      f-2     :     0.005146
      f+3     :     0.005159
      f-3     :     0.003357
 18 C s       :     2.764558  s :     2.764558
      pz      :     1.003068  p :     3.038262
      px      :     1.024509
      py      :     1.010686
      dz2     :     0.089753  d :     0.390550
      dxz     :     0.078081
      dyz     :     0.095835
      dx2y2   :     0.082725
      dxy     :     0.044154
      f0      :     0.006930  f :     0.038800
      f+1     :     0.006980
      f-1     :     0.007226
      f+2     :     0.005756
      f-2     :     0.003898
      f+3     :     0.003630
      f-3     :     0.004381
 19 C s       :     2.775999  s :     2.775999
      pz      :     1.015734  p :     3.025927
      px      :     1.005332
      py      :     1.004861
      dz2     :     0.070127  d :     0.384841
      dxz     :     0.071432
      dyz     :     0.100958
      dx2y2   :     0.061362
      dxy     :     0.080962
      f0      :     0.008218  f :     0.040388
      f+1     :     0.005115
      f-1     :     0.006049
      f+2     :     0.004674
      f-2     :     0.006602
      f+3     :     0.003259
      f-3     :     0.006470
 20 H s       :     0.819224  s :     0.819224
      pz      :     0.012676  p :     0.060005
      px      :     0.033998
      py      :     0.013330
 21 H s       :     0.820496  s :     0.820496
      pz      :     0.011232  p :     0.055894
      px      :     0.016092
      py      :     0.028571
 22 H s       :     0.819951  s :     0.819951
      pz      :     0.019186  p :     0.056627
      px      :     0.019823
      py      :     0.017619
 23 H s       :     0.824002  s :     0.824002
      pz      :     0.018740  p :     0.054576
      px      :     0.022988
      py      :     0.012848
 24 H s       :     0.824273  s :     0.824273
      pz      :     0.012285  p :     0.049518
      px      :     0.027387
      py      :     0.009846
 25 H s       :     0.821844  s :     0.821844
      pz      :     0.015468  p :     0.059724
      px      :     0.017124
      py      :     0.027131
 26 H s       :     0.817319  s :     0.817319
      pz      :     0.017962  p :     0.069665
      px      :     0.032883
      py      :     0.018820
 27 H s       :     0.820492  s :     0.820492
      pz      :     0.016492  p :     0.062829
      px      :     0.014758
      py      :     0.031579
 28 H s       :     0.820264  s :     0.820264
      pz      :     0.023267  p :     0.061149
      px      :     0.016108
      py      :     0.021774
 29 H s       :     0.816538  s :     0.816538
      pz      :     0.012728  p :     0.056585
      px      :     0.027690
      py      :     0.016167
 30 C s       :     2.777745  s :     2.777745
      pz      :     1.008560  p :     3.023132
      px      :     0.986091
      py      :     1.028480
      dz2     :     0.044255  d :     0.404389
      dxz     :     0.069124
      dyz     :     0.101112
      dx2y2   :     0.099144
      dxy     :     0.090754
      f0      :     0.003373  f :     0.041565
      f+1     :     0.004861
      f-1     :     0.005838
      f+2     :     0.004415
      f-2     :     0.005460
      f+3     :     0.007096
      f-3     :     0.010522
 31 C s       :     2.787105  s :     2.787105
      pz      :     1.007920  p :     3.018133
      px      :     0.981256
      py      :     1.028957
      dz2     :     0.044283  d :     0.399283
      dxz     :     0.078219
      dyz     :     0.093159
      dx2y2   :     0.095428
      dxy     :     0.088194
      f0      :     0.003093  f :     0.040924
      f+1     :     0.004043
      f-1     :     0.007604
      f+2     :     0.005319
      f-2     :     0.003541
      f+3     :     0.009292
      f-3     :     0.008033
 32 C s       :     2.773005  s :     2.773005
      pz      :     1.001117  p :     3.026542
      px      :     0.997471
      py      :     1.027954
      dz2     :     0.098006  d :     0.417150
      dxz     :     0.044812
      dyz     :     0.070587
      dx2y2   :     0.108608
      dxy     :     0.095138
      f0      :     0.006636  f :     0.045193
      f+1     :     0.002101
      f-1     :     0.003801
      f+2     :     0.008930
      f-2     :     0.006234
      f+3     :     0.009775
      f-3     :     0.007716
 33 C s       :     2.785871  s :     2.785871
      pz      :     1.017754  p :     3.018440
      px      :     1.005610
      py      :     0.995076
      dz2     :     0.044901  d :     0.387546
      dxz     :     0.070883
      dyz     :     0.101478
      dx2y2   :     0.083786
      dxy     :     0.086499
      f0      :     0.002574  f :     0.038488
      f+1     :     0.006958
      f-1     :     0.005447
      f+2     :     0.004218
      f-2     :     0.004848
      f+3     :     0.008711
      f-3     :     0.005732
 34 C s       :     2.764943  s :     2.764943
      pz      :     1.009195  p :     3.028077
      px      :     0.994998
      py      :     1.023883
      dz2     :     0.094192  d :     0.420589
      dxz     :     0.045046
      dyz     :     0.082530
      dx2y2   :     0.106226
      dxy     :     0.092595
      f0      :     0.005657  f :     0.043892
      f+1     :     0.002205
      f-1     :     0.004479
      f+2     :     0.008155
      f-2     :     0.006605
      f+3     :     0.008449
      f-3     :     0.008341
 35 H s       :     0.816787  s :     0.816787
      pz      :     0.023519  p :     0.056645
      px      :     0.018086
      py      :     0.015039
 36 H s       :     0.818760  s :     0.818760
      pz      :     0.026748  p :     0.055791
      px      :     0.011715
      py      :     0.017328
 37 H s       :     0.823185  s :     0.823185
      pz      :     0.021842  p :     0.057112
      px      :     0.021883
      py      :     0.013388
 38 H s       :     0.818120  s :     0.818120
      pz      :     0.025800  p :     0.052334
      px      :     0.010288
      py      :     0.016246
 39 H s       :     0.812860  s :     0.812860
      pz      :     0.015026  p :     0.056093
      px      :     0.027913
      py      :     0.013154
 40 H s       :     0.816297  s :     0.816297
      pz      :     0.032110  p :     0.054483
      px      :     0.010849
      py      :     0.011524
 41 H s       :     0.821550  s :     0.821550
      pz      :     0.020910  p :     0.052045
      px      :     0.011552
      py      :     0.019582
 42 H s       :     0.822874  s :     0.822874
      pz      :     0.027026  p :     0.061851
      px      :     0.015206
      py      :     0.019619
 43 H s       :     0.821852  s :     0.821852
      pz      :     0.032370  p :     0.056910
      px      :     0.012625
      py      :     0.011915
 44 H s       :     0.819287  s :     0.819287
      pz      :     0.016728  p :     0.060229
      px      :     0.030081
      py      :     0.013419
 45 C s       :     2.750663  s :     2.750663
      pz      :     1.016184  p :     3.025504
      px      :     1.013452
      py      :     0.995869
      dz2     :     0.106704  d :     0.429539
      dxz     :     0.081083
      dyz     :     0.093077
      dx2y2   :     0.108919
      dxy     :     0.039756
      f0      :     0.008504  f :     0.047018
      f+1     :     0.006932
      f-1     :     0.007530
      f+2     :     0.007121
      f-2     :     0.009109
      f+3     :     0.004853
      f-3     :     0.002969
 46 C s       :     2.757418  s :     2.757418
      pz      :     1.008613  p :     3.015018
      px      :     1.014232
      py      :     0.992173
      dz2     :     0.069133  d :     0.436356
      dxz     :     0.097043
      dyz     :     0.106983
      dx2y2   :     0.068257
      dxy     :     0.094940
      f0      :     0.008600  f :     0.047587
      f+1     :     0.006329
      f-1     :     0.006652
      f+2     :     0.006867
      f-2     :     0.006889
      f+3     :     0.007869
      f-3     :     0.004381
 47 C s       :     2.764367  s :     2.764367
      pz      :     1.005527  p :     3.016419
      px      :     1.014372
      py      :     0.996520
      dz2     :     0.077573  d :     0.428144
      dxz     :     0.083521
      dyz     :     0.116482
      dx2y2   :     0.057446
      dxy     :     0.093123
      f0      :     0.008569  f :     0.046095
      f+1     :     0.007576
      f-1     :     0.005253
      f+2     :     0.007279
      f-2     :     0.006556
      f+3     :     0.004806
      f-3     :     0.006056
 48 C s       :     2.762850  s :     2.762850
      pz      :     1.006053  p :     3.020128
      px      :     1.007584
      py      :     1.006491
      dz2     :     0.087558  d :     0.436366
      dxz     :     0.099938
      dyz     :     0.080989
      dx2y2   :     0.065838
      dxy     :     0.102044
      f0      :     0.007656  f :     0.046353
      f+1     :     0.004888
      f-1     :     0.009131
      f+2     :     0.007462
      f-2     :     0.005761
      f+3     :     0.006524
      f-3     :     0.004931
 49 C s       :     2.775229  s :     2.775229
      pz      :     0.993141  p :     3.004520
      px      :     0.998323
      py      :     1.013056
      dz2     :     0.066644  d :     0.422004
      dxz     :     0.090172
      dyz     :     0.108132
      dx2y2   :     0.077157
      dxy     :     0.079899
      f0      :     0.007114  f :     0.043571
      f+1     :     0.004346
      f-1     :     0.007509
      f+2     :     0.004911
      f-2     :     0.008081
      f+3     :     0.003608
      f-3     :     0.008002
 50 H s       :     0.820454  s :     0.820454
      pz      :     0.012873  p :     0.059226
      px      :     0.014841
      py      :     0.031512
 51 H s       :     0.816093  s :     0.816093
      pz      :     0.015679  p :     0.062487
      px      :     0.032998
      py      :     0.013810
 52 H s       :     0.817468  s :     0.817468
      pz      :     0.020541  p :     0.056335
      px      :     0.018652
      py      :     0.017143
 53 H s       :     0.811501  s :     0.811501
      pz      :     0.014546  p :     0.057314
      px      :     0.016326
      py      :     0.026442
 54 H s       :     0.819536  s :     0.819536
      pz      :     0.019330  p :     0.056249
      px      :     0.012006
      py      :     0.024913
 55 H s       :     0.803894  s :     0.803894
      pz      :     0.015898  p :     0.057818
      px      :     0.023045
      py      :     0.018875
 56 H s       :     0.820907  s :     0.820907
      pz      :     0.014259  p :     0.059113
      px      :     0.018072
      py      :     0.026782
 57 H s       :     0.816804  s :     0.816804
      pz      :     0.019407  p :     0.051317
      px      :     0.021362
      py      :     0.010548
 58 H s       :     0.821491  s :     0.821491
      pz      :     0.012284  p :     0.048333
      px      :     0.025263
      py      :     0.010785
 59 H s       :     0.817283  s :     0.817283
      pz      :     0.021012  p :     0.052655
      px      :     0.015125
      py      :     0.016518
 60 C s       :     2.768540  s :     2.768540
      pz      :     1.001384  p :     3.012036
      px      :     1.002129
      py      :     1.008524
      dz2     :     0.044970  d :     0.426808
      dxz     :     0.084307
      dyz     :     0.103550
      dx2y2   :     0.100563
      dxy     :     0.093418
      f0      :     0.003107  f :     0.045403
      f+1     :     0.006112
      f-1     :     0.006959
      f+2     :     0.005861
      f-2     :     0.004481
      f+3     :     0.007782
      f-3     :     0.011100
 61 C s       :     2.751213  s :     2.751213
      pz      :     1.011588  p :     3.026127
      px      :     1.000811
      py      :     1.013727
      dz2     :     0.104089  d :     0.424735
      dxz     :     0.032674
      dyz     :     0.088314
      dx2y2   :     0.118232
      dxy     :     0.081427
      f0      :     0.004393  f :     0.044737
      f+1     :     0.004512
      f-1     :     0.005925
      f+2     :     0.007444
      f-2     :     0.007432
      f+3     :     0.008497
      f-3     :     0.006534
 62 C s       :     2.758973  s :     2.758973
      pz      :     1.010143  p :     3.023304
      px      :     1.015716
      py      :     0.997445
      dz2     :     0.060786  d :     0.420415
      dxz     :     0.084858
      dyz     :     0.096596
      dx2y2   :     0.079506
      dxy     :     0.098669
      f0      :     0.004221  f :     0.045303
      f+1     :     0.007885
      f-1     :     0.005932
      f+2     :     0.004535
      f-2     :     0.005982
      f+3     :     0.010413
      f-3     :     0.006336
 63 C s       :     2.762044  s :     2.762044
      pz      :     1.008715  p :     3.015349
      px      :     0.999025
      py      :     1.007610
      dz2     :     0.102654  d :     0.437163
      dxz     :     0.046322
      dyz     :     0.072012
      dx2y2   :     0.115709
      dxy     :     0.100466
      f0      :     0.006350  f :     0.046115
      f+1     :     0.002855
      f-1     :     0.004143
      f+2     :     0.008772
      f-2     :     0.007178
      f+3     :     0.009093
      f-3     :     0.007725
 64 C s       :     2.775786  s :     2.775786
      pz      :     1.005696  p :     3.017766
      px      :     1.009498
      py      :     1.002572
      dz2     :     0.042885  d :     0.405989
      dxz     :     0.081510
      dyz     :     0.093712
      dx2y2   :     0.106153
      dxy     :     0.081729
      f0      :     0.003082  f :     0.043057
      f+1     :     0.004952
      f-1     :     0.007061
      f+2     :     0.006120
      f-2     :     0.003415
      f+3     :     0.009077
      f-3     :     0.009350
 65 H s       :     0.813139  s :     0.813139
      pz      :     0.025709  p :     0.055964
      px      :     0.012268
      py      :     0.017987
 66 H s       :     0.817216  s :     0.817216
      pz      :     0.018851  p :     0.049719
      px      :     0.018992
      py      :     0.011875
 67 H s       :     0.818451  s :     0.818451
      pz      :     0.014148  p :     0.061326
      px      :     0.033587
      py      :     0.013591
 68 H s       :     0.814735  s :     0.814735
      pz      :     0.032565  p :     0.062347
      px      :     0.015464
      py      :     0.014317
 69 H s       :     0.818877  s :     0.818877
      pz      :     0.025255  p :     0.054935
      px      :     0.014715
      py      :     0.014965
 70 H s       :     0.816425  s :     0.816425
      pz      :     0.018011  p :     0.062315
      px      :     0.019086
      py      :     0.025218
 71 H s       :     0.820933  s :     0.820933
      pz      :     0.032863  p :     0.058424
      px      :     0.012773
      py      :     0.012789
 72 H s       :     0.823870  s :     0.823870
      pz      :     0.013880  p :     0.054704
      px      :     0.027553
      py      :     0.013270
 73 H s       :     0.817400  s :     0.817400
      pz      :     0.023415  p :     0.049040
      px      :     0.009502
      py      :     0.016123
 74 H s       :     0.818985  s :     0.818985
      pz      :     0.020429  p :     0.060527
      px      :     0.026235
      py      :     0.013863
 75 C s       :     2.790192  s :     2.790192
      pz      :     1.014306  p :     3.023902
      px      :     0.991298
      py      :     1.018298
      dz2     :     0.084854  d :     0.377137
      dxz     :     0.099751
      dyz     :     0.052105
      dx2y2   :     0.090412
      dxy     :     0.050015
      f0      :     0.006467  f :     0.037702
      f+1     :     0.005553
      f-1     :     0.006548
      f+2     :     0.003580
      f-2     :     0.005809
      f+3     :     0.003192
      f-3     :     0.006552
 76 C s       :     2.777410  s :     2.777410
      pz      :     1.011283  p :     3.021560
      px      :     0.989690
      py      :     1.020587
      dz2     :     0.114377  d :     0.400196
      dxz     :     0.065423
      dyz     :     0.053128
      dx2y2   :     0.065653
      dxy     :     0.101614
      f0      :     0.005438  f :     0.040379
      f+1     :     0.005482
      f-1     :     0.006064
      f+2     :     0.006825
      f-2     :     0.005224
      f+3     :     0.007038
      f-3     :     0.004309
 77 C s       :     2.744021  s :     2.744021
      pz      :     1.022313  p :     3.038790
      px      :     0.997241
      py      :     1.019236
      dz2     :     0.078257  d :     0.436577
      dxz     :     0.113908
      dyz     :     0.071934
      dx2y2   :     0.093984
      dxy     :     0.078493
      f0      :     0.008259  f :     0.046106
      f+1     :     0.006606
      f-1     :     0.004229
      f+2     :     0.006464
      f-2     :     0.007526
      f+3     :     0.006732
      f-3     :     0.006290
 78 C s       :     2.783059  s :     2.783059
      pz      :     0.987972  p :     3.005828
      px      :     1.015628
      py      :     1.002228
      dz2     :     0.117101  d :     0.426701
      dxz     :     0.067503
      dyz     :     0.040372
      dx2y2   :     0.086640
      dxy     :     0.115086
      f0      :     0.004952  f :     0.042110
      f+1     :     0.006302
      f-1     :     0.003301
      f+2     :     0.004903
      f-2     :     0.008535
      f+3     :     0.007842
      f-3     :     0.006276
 79 C s       :     2.791720  s :     2.791720
      pz      :     1.011574  p :     3.023337
      px      :     0.999037
      py      :     1.012726
      dz2     :     0.086707  d :     0.400317
      dxz     :     0.051021
      dyz     :     0.107647
      dx2y2   :     0.098742
      dxy     :     0.056199
      f0      :     0.006887  f :     0.040001
      f+1     :     0.007907
      f-1     :     0.004658
      f+2     :     0.005222
      f-2     :     0.005173
      f+3     :     0.003833
      f-3     :     0.006321
 80 H s       :     0.824141  s :     0.824141
      pz      :     0.022498  p :     0.056470
      px      :     0.019089
      py      :     0.014883
 81 H s       :     0.822076  s :     0.822076
      pz      :     0.013079  p :     0.061191
      px      :     0.013055
      py      :     0.035057
 82 H s       :     0.818904  s :     0.818904
      pz      :     0.012499  p :     0.056109
      px      :     0.020358
      py      :     0.023251
 83 H s       :     0.821031  s :     0.821031
      pz      :     0.030917  p :     0.055406
      px      :     0.012106
      py      :     0.012383
 84 H s       :     0.814197  s :     0.814197
      pz      :     0.020241  p :     0.061418
      px      :     0.025399
      py      :     0.015778
 85 H s       :     0.812281  s :     0.812281
      pz      :     0.016083  p :     0.064360
      px      :     0.016691
      py      :     0.031586
 86 H s       :     0.825461  s :     0.825461
      pz      :     0.028413  p :     0.045734
      px      :     0.008331
      py      :     0.008990
 87 H s       :     0.820850  s :     0.820850
      pz      :     0.011232  p :     0.051722
      px      :     0.014551
      py      :     0.025939
 88 H s       :     0.811849  s :     0.811849
      pz      :     0.018582  p :     0.055041
      px      :     0.009540
      py      :     0.026920
 89 H s       :     0.820554  s :     0.820554
      pz      :     0.011398  p :     0.052765
      px      :     0.030081
      py      :     0.011286


                      *****************************
                      * 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      6.1272     6.0000    -0.1272     3.8950     3.8950    -0.0000
  1 C      6.1502     6.0000    -0.1502     3.8913     3.8913    -0.0000
  2 C      6.2029     6.0000    -0.2029     3.8883     3.8883    -0.0000
  3 C      6.1284     6.0000    -0.1284     3.8557     3.8557    -0.0000
  4 C      6.1934     6.0000    -0.1934     3.9278     3.9278     0.0000
  5 H      0.9239     1.0000     0.0761     0.9866     0.9866    -0.0000
  6 H      0.9156     1.0000     0.0844     0.9839     0.9839    -0.0000
  7 H      0.9297     1.0000     0.0703     0.9823     0.9823    -0.0000
  8 H      0.9101     1.0000     0.0899     0.9780     0.9780    -0.0000
  9 H      0.9193     1.0000     0.0807     0.9705     0.9705     0.0000
 10 H      0.9095     1.0000     0.0905     0.9708     0.9708     0.0000
 11 H      0.8967     1.0000     0.1033     0.9697     0.9697    -0.0000
 12 H      0.9309     1.0000     0.0691     0.9758     0.9758    -0.0000
 13 H      0.9367     1.0000     0.0633     0.9866     0.9866     0.0000
 14 H      0.9145     1.0000     0.0855     0.9721     0.9721     0.0000
 15 C      6.1791     6.0000    -0.1791     3.9015     3.9015    -0.0000
 16 C      6.1795     6.0000    -0.1795     3.8718     3.8718    -0.0000
 17 C      6.1911     6.0000    -0.1911     3.8922     3.8922     0.0000
 18 C      6.1572     6.0000    -0.1572     3.9027     3.9027    -0.0000
 19 C      6.1180     6.0000    -0.1180     3.8889     3.8889     0.0000
 20 H      0.9143     1.0000     0.0857     0.9687     0.9687     0.0000
 21 H      0.9135     1.0000     0.0865     0.9711     0.9711    -0.0000
 22 H      0.9126     1.0000     0.0874     0.9717     0.9717     0.0000
 23 H      0.9083     1.0000     0.0917     0.9693     0.9693     0.0000
 24 H      0.9159     1.0000     0.0841     0.9717     0.9717     0.0000
 25 H      0.9195     1.0000     0.0805     0.9739     0.9739     0.0000
 26 H      0.9193     1.0000     0.0807     0.9806     0.9806     0.0000
 27 H      0.9178     1.0000     0.0822     0.9834     0.9834     0.0000
 28 H      0.9088     1.0000     0.0912     0.9789     0.9789     0.0000
 29 H      0.9459     1.0000     0.0541     0.9910     0.9910     0.0000
 30 C      6.1163     6.0000    -0.1163     3.8621     3.8621    -0.0000
 31 C      6.1857     6.0000    -0.1857     3.8817     3.8817     0.0000
 32 C      6.1310     6.0000    -0.1310     3.8863     3.8863    -0.0000
 33 C      6.1925     6.0000    -0.1925     3.9047     3.9047    -0.0000
 34 C      6.1690     6.0000    -0.1690     3.8945     3.8945    -0.0000
 35 H      0.9548     1.0000     0.0452     1.0005     1.0005    -0.0000
 36 H      0.9145     1.0000     0.0855     0.9766     0.9766    -0.0000
 37 H      0.9119     1.0000     0.0881     0.9742     0.9742     0.0000
 38 H      0.9227     1.0000     0.0773     0.9751     0.9751    -0.0000
 39 H      0.9116     1.0000     0.0884     0.9752     0.9752    -0.0000
 40 H      0.9253     1.0000     0.0747     0.9759     0.9759    -0.0000
 41 H      0.9222     1.0000     0.0778     0.9765     0.9765     0.0000
 42 H      0.9071     1.0000     0.0929     0.9733     0.9733     0.0000
 43 H      0.9153     1.0000     0.0847     0.9729     0.9729     0.0000
 44 H      0.9212     1.0000     0.0788     0.9758     0.9758     0.0000
 45 C      6.1607     6.0000    -0.1607     3.9206     3.9206    -0.0000
 46 C      6.1233     6.0000    -0.1233     3.9228     3.9228    -0.0000
 47 C      6.1428     6.0000    -0.1428     3.8772     3.8772     0.0000
 48 C      6.1623     6.0000    -0.1623     3.8909     3.8909    -0.0000
 49 C      6.1847     6.0000    -0.1847     3.9246     3.9246    -0.0000
 50 H      0.9169     1.0000     0.0831     0.9750     0.9750    -0.0000
 51 H      0.9246     1.0000     0.0754     0.9776     0.9776    -0.0000
 52 H      0.9313     1.0000     0.0687     0.9787     0.9787     0.0000
 53 H      0.9244     1.0000     0.0756     0.9790     0.9790    -0.0000
 54 H      0.9092     1.0000     0.0908     0.9761     0.9761     0.0000
 55 H      0.9377     1.0000     0.0623     0.9838     0.9838     0.0000
 56 H      0.9266     1.0000     0.0734     0.9767     0.9767    -0.0000
 57 H      0.9240     1.0000     0.0760     0.9746     0.9746    -0.0000
 58 H      0.9156     1.0000     0.0844     0.9736     0.9736    -0.0000
 59 H      0.9154     1.0000     0.0846     0.9731     0.9731    -0.0000
 60 C      6.1320     6.0000    -0.1320     3.8994     3.8994     0.0000
 61 C      6.1291     6.0000    -0.1291     3.9024     3.9024    -0.0000
 62 C      6.1796     6.0000    -0.1796     3.8956     3.8956    -0.0000
 63 C      6.1690     6.0000    -0.1690     3.8567     3.8567    -0.0000
 64 C      6.1799     6.0000    -0.1799     3.9147     3.9147     0.0000
 65 H      0.9285     1.0000     0.0715     0.9819     0.9819     0.0000
 66 H      0.9109     1.0000     0.0891     0.9712     0.9712    -0.0000
 67 H      0.9214     1.0000     0.0786     0.9824     0.9824    -0.0000
 68 H      0.9250     1.0000     0.0750     0.9804     0.9804     0.0000
 69 H      0.9190     1.0000     0.0810     0.9737     0.9737    -0.0000
 70 H      0.9211     1.0000     0.0789     0.9795     0.9795    -0.0000
 71 H      0.9243     1.0000     0.0757     0.9729     0.9729    -0.0000
 72 H      0.9277     1.0000     0.0723     0.9733     0.9733    -0.0000
 73 H      0.9256     1.0000     0.0744     0.9754     0.9754     0.0000
 74 H      0.9070     1.0000     0.0930     0.9731     0.9731     0.0000
 75 C      6.1566     6.0000    -0.1566     3.9004     3.9004    -0.0000
 76 C      6.1959     6.0000    -0.1959     3.9003     3.9003    -0.0000
 77 C      6.1399     6.0000    -0.1399     3.8919     3.8919     0.0000
 78 C      6.2122     6.0000    -0.2122     3.9114     3.9114     0.0000
 79 C      6.1037     6.0000    -0.1037     3.8199     3.8199     0.0000
 80 H      0.9110     1.0000     0.0890     0.9761     0.9761    -0.0000
 81 H      0.9256     1.0000     0.0744     0.9803     0.9803    -0.0000
 82 H      0.9171     1.0000     0.0829     0.9717     0.9717     0.0000
 83 H      0.9080     1.0000     0.0920     0.9734     0.9734    -0.0000
 84 H      0.9147     1.0000     0.0853     0.9729     0.9729    -0.0000
 85 H      0.9184     1.0000     0.0816     0.9789     0.9789     0.0000
 86 H      0.9158     1.0000     0.0842     0.9682     0.9682     0.0000
 87 H      0.9091     1.0000     0.0909     0.9683     0.9683     0.0000
 88 H      0.9656     1.0000     0.0344     1.0068     1.0068     0.0000
 89 H      0.9162     1.0000     0.0838     0.9781     0.9781     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9607 B(  0-C ,  4-C ) :   0.9862 B(  0-C ,  5-H ) :   0.9978 
B(  0-C ,  6-H ) :   0.9979 B(  1-C ,  2-C ) :   0.9775 B(  1-C ,  7-H ) :   0.9945 
B(  1-C ,  8-H ) :   0.9877 B(  2-C ,  3-C ) :   0.9502 B(  2-C ,  9-H ) :   1.0049 
B(  2-C , 10-H ) :   0.9872 B(  3-C ,  4-C ) :   0.9633 B(  3-C , 11-H ) :   0.9890 
B(  3-C , 12-H ) :   0.9890 B(  4-C , 13-H ) :   1.0001 B(  4-C , 14-H ) :   0.9959 
B( 15-C , 16-C ) :   0.9673 B( 15-C , 19-C ) :   0.9688 B( 15-C , 20-H ) :   0.9998 
B( 15-C , 21-H ) :   0.9853 B( 16-C , 17-C ) :   0.9647 B( 16-C , 22-H ) :   0.9933 
B( 16-C , 23-H ) :   0.9918 B( 17-C , 18-C ) :   0.9635 B( 17-C , 24-H ) :   0.9908 
B( 17-C , 25-H ) :   0.9972 B( 18-C , 19-C ) :   0.9737 B( 18-C , 26-H ) :   1.0008 
B( 18-C , 27-H ) :   0.9962 B( 19-C , 28-H ) :   0.9858 B( 19-C , 29-H ) :   0.9946 
B( 30-C , 31-C ) :   0.9559 B( 30-C , 34-C ) :   0.9653 B( 30-C , 35-H ) :   1.0008 
B( 30-C , 36-H ) :   0.9873 B( 31-C , 32-C ) :   0.9649 B( 31-C , 37-H ) :   0.9869 
B( 31-C , 38-H ) :   0.9955 B( 32-C , 33-C ) :   0.9825 B( 32-C , 39-H ) :   0.9848 
B( 32-C , 40-H ) :   0.9947 B( 33-C , 34-C ) :   0.9711 B( 33-C , 41-H ) :   0.9917 
B( 33-C , 42-H ) :   0.9912 B( 34-C , 43-H ) :   0.9930 B( 34-C , 44-H ) :   0.9933 
B( 45-C , 46-C ) :   0.9857 B( 45-C , 49-C ) :   0.9773 B( 45-C , 50-H ) :   0.9921 
B( 45-C , 51-H ) :   0.9955 B( 46-C , 47-C ) :   0.9805 B( 46-C , 52-H ) :   0.9857 
B( 46-C , 53-H ) :   0.9901 B( 47-C , 48-C ) :   0.9576 B( 47-C , 54-H ) :   0.9790 
B( 47-C , 55-H ) :   0.9958 B( 48-C , 49-C ) :   0.9896 B( 48-C , 56-H ) :   0.9837 
B( 48-C , 57-H ) :   0.9866 B( 49-C , 58-H ) :   0.9869 B( 49-C , 59-H ) :   0.9930 
B( 60-C , 61-C ) :   0.9761 B( 60-C , 64-C ) :   0.9898 B( 60-C , 65-H ) :   0.9873 
B( 60-C , 66-H ) :   0.9819 B( 61-C , 62-C ) :   0.9696 B( 61-C , 67-H ) :   0.9913 
B( 61-C , 68-H ) :   0.9959 B( 62-C , 63-C ) :   0.9540 B( 62-C , 69-H ) :   0.9961 
B( 62-C , 70-H ) :   0.9968 B( 63-C , 64-C ) :   0.9659 B( 63-C , 71-H ) :   0.9962 
B( 63-C , 72-H ) :   0.9981 B( 64-C , 73-H ) :   0.9875 B( 64-C , 74-H ) :   0.9873 
B( 75-C , 76-C ) :   0.9773 B( 75-C , 79-C ) :   0.9674 B( 75-C , 80-H ) :   0.9820 
B( 75-C , 81-H ) :   0.9962 B( 76-C , 77-C ) :   0.9649 B( 76-C , 82-H ) :   0.9972 
B( 76-C , 83-H ) :   0.9893 B( 77-C , 78-C ) :   0.9783 B( 77-C , 84-H ) :   0.9953 
B( 77-C , 85-H ) :   0.9938 B( 78-C , 79-C ) :   0.9558 B( 78-C , 86-H ) :   0.9908 
B( 78-C , 87-H ) :   0.9952 B( 79-C , 88-H ) :   0.9927 B( 79-C , 89-H ) :   0.9887 


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

Total SCF time: 0 days 0 hours 3 min 44 sec 

Total time                  ....     224.150 sec
Sum of individual times     ....     220.023 sec  ( 98.2%)

Fock matrix formation       ....     206.486 sec  ( 92.1%)
  Split-RI-J                ....      19.134 sec  (  9.3% of F)
  Chain of spheres X        ....     186.477 sec  ( 90.3% of F)
Diagonalization             ....       2.026 sec  (  0.9%)
Density matrix formation    ....       0.329 sec  (  0.1%)
Population analysis         ....       0.531 sec  (  0.2%)
Initial guess               ....       1.832 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.606 sec  (  0.7%)
SOSCF solution              ....       2.129 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 282.4 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.123 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.896 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 (    1.703 sec)
  Aux angular momentum 1               ... done (    2.667 sec)
  Aux angular momentum 2               ... done (    2.809 sec)
  Aux angular momentum 3               ... done (    1.855 sec)
  Aux angular momentum 4               ... done (    0.768 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.170 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4225 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     0.781 sec

IA-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.064 sec

  Phase 2 completed in     7.389 sec
RI-Integral transformation completed in    17.567 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 =  1224.030 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.067282528 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                  ...    24219
Total number of batches                      ...      421
Average number of points per batch           ...       57
Average number of grid points per atom       ...      269

Memory available               ... 4112.4 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6662e-01 (   8.4 sec)
     CP-SCF ITERATION   1:   3.5223e-02 (   8.5 sec)
     CP-SCF ITERATION   2:   7.8381e-03 (   8.5 sec)
     CP-SCF ITERATION   3:   1.5209e-03 (   8.6 sec)
     CP-SCF ITERATION   4:   4.6638e-04 (   8.6 sec)
     CP-SCF ITERATION   5:   9.2969e-05 (   8.5 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

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

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

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

Starting the three-index derivative integrals:

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

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

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

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


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

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

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

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

Total number of grid points                  ...   406024
Total number of batches                      ...     6388
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4511
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 :   -0.134639
   1 C :   -0.157303
   2 C :   -0.211153
   3 C :   -0.137914
   4 C :   -0.201647
   5 H :    0.079816
   6 H :    0.088264
   7 H :    0.074074
   8 H :    0.093544
   9 H :    0.084834
  10 H :    0.094608
  11 H :    0.107861
  12 H :    0.073575
  13 H :    0.067482
  14 H :    0.089773
  15 C :   -0.187732
  16 C :   -0.187563
  17 C :   -0.198237
  18 C :   -0.164832
  19 C :   -0.125072
  20 H :    0.089703
  21 H :    0.090669
  22 H :    0.091390
  23 H :    0.095496
  24 H :    0.087893
  25 H :    0.084076
  26 H :    0.084589
  27 H :    0.085996
  28 H :    0.095309
  29 H :    0.057755
  30 C :   -0.123032
  31 C :   -0.194223
  32 C :   -0.138755
  33 C :   -0.200083
  34 C :   -0.176814
  35 H :    0.048955
  36 H :    0.089381
  37 H :    0.091929
  38 H :    0.081336
  39 H :    0.092283
  40 H :    0.078569
  41 H :    0.081499
  42 H :    0.096728
  43 H :    0.088549
  44 H :    0.082615
  45 C :   -0.168271
  46 C :   -0.132158
  47 C :   -0.150435
  48 C :   -0.170085
  49 C :   -0.192900
  50 H :    0.086900
  51 H :    0.079263
  52 H :    0.072649
  53 H :    0.079663
  54 H :    0.095081
  55 H :    0.066479
  56 H :    0.077464
  57 H :    0.080130
  58 H :    0.088300
  59 H :    0.088469
  60 C :   -0.140184
  61 C :   -0.136429
  62 C :   -0.187091
  63 C :   -0.176962
  64 C :   -0.187495
  65 H :    0.075582
  66 H :    0.093001
  67 H :    0.082609
  68 H :    0.078612
  69 H :    0.084789
  70 H :    0.082725
  71 H :    0.079507
  72 H :    0.076097
  73 H :    0.078338
  74 H :    0.096815
  75 C :   -0.164548
  76 C :   -0.203448
  77 C :   -0.146659
  78 C :   -0.220869
  79 C :   -0.110525
  80 H :    0.092742
  81 H :    0.078188
  82 H :    0.086708
  83 H :    0.095667
  84 H :    0.089036
  85 H :    0.085314
  86 H :    0.087949
  87 H :    0.094732
  88 H :    0.037823
  89 H :    0.087877
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.237735
   1 C :   -0.234285
   2 C :   -0.256420
   3 C :   -0.244960
   4 C :   -0.250140
   5 H :    0.134892
   6 H :    0.113304
   7 H :    0.127605
   8 H :    0.110983
   9 H :    0.124596
  10 H :    0.123241
  11 H :    0.115512
  12 H :    0.121141
  13 H :    0.128118
  14 H :    0.121412
  15 C :   -0.257115
  16 C :   -0.251644
  17 C :   -0.251269
  18 C :   -0.235327
  19 C :   -0.230672
  20 H :    0.122365
  21 H :    0.125329
  22 H :    0.125110
  23 H :    0.123159
  24 H :    0.127973
  25 H :    0.120090
  26 H :    0.114644
  27 H :    0.118385
  28 H :    0.120452
  29 H :    0.128566
  30 C :   -0.250233
  31 C :   -0.249233
  32 C :   -0.264802
  33 C :   -0.234304
  34 C :   -0.260427
  35 H :    0.128210
  36 H :    0.127211
  37 H :    0.121500
  38 H :    0.131242
  39 H :    0.132741
  40 H :    0.130850
  41 H :    0.128118
  42 H :    0.117066
  43 H :    0.122911
  44 H :    0.122153
  45 C :   -0.255660
  46 C :   -0.259484
  47 C :   -0.258370
  48 C :   -0.268745
  49 C :   -0.249275
  50 H :    0.121948
  51 H :    0.122993
  52 H :    0.127789
  53 H :    0.132760
  54 H :    0.125997
  55 H :    0.139748
  56 H :    0.121632
  57 H :    0.133558
  58 H :    0.131915
  59 H :    0.131727
  60 C :   -0.256152
  61 C :   -0.249641
  62 C :   -0.251306
  63 C :   -0.263867
  64 C :   -0.246294
  65 H :    0.132537
  66 H :    0.134770
  67 H :    0.121896
  68 H :    0.124433
  69 H :    0.127780
  70 H :    0.122885
  71 H :    0.122234
  72 H :    0.123034
  73 H :    0.135223
  74 H :    0.122247
  75 C :   -0.232741
  76 C :   -0.243258
  77 C :   -0.267719
  78 C :   -0.261516
  79 C :   -0.258934
  80 H :    0.121251
  81 H :    0.118483
  82 H :    0.126651
  83 H :    0.125336
  84 H :    0.125945
  85 H :    0.124909
  86 H :    0.130570
  87 H :    0.129121
  88 H :    0.134748
  89 H :    0.128527

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.776789  s :     2.776789
      pz      :     0.978914  p :     3.000876
      px      :     1.015145
      py      :     1.006817
      dz2     :     0.092879  d :     0.414636
      dxz     :     0.071030
      dyz     :     0.100033
      dx2y2   :     0.051235
      dxy     :     0.099458
      f0      :     0.006424  f :     0.045434
      f+1     :     0.004696
      f-1     :     0.010482
      f+2     :     0.006764
      f-2     :     0.006682
      f+3     :     0.003725
      f-3     :     0.006661
  1 C s       :     2.773423  s :     2.773423
      pz      :     0.978945  p :     3.004071
      px      :     1.024334
      py      :     1.000792
      dz2     :     0.081859  d :     0.412050
      dxz     :     0.069148
      dyz     :     0.107013
      dx2y2   :     0.085973
      dxy     :     0.068056
      f0      :     0.006917  f :     0.044741
      f+1     :     0.005520
      f-1     :     0.007226
      f+2     :     0.005713
      f-2     :     0.007972
      f+3     :     0.006441
      f-3     :     0.004953
  2 C s       :     2.773781  s :     2.773781
      pz      :     0.992004  p :     2.993524
      px      :     1.003108
      py      :     0.998412
      dz2     :     0.069692  d :     0.440880
      dxz     :     0.105903
      dyz     :     0.109069
      dx2y2   :     0.083834
      dxy     :     0.072381
      f0      :     0.010187  f :     0.048236
      f+1     :     0.003734
      f-1     :     0.008250
      f+2     :     0.007280
      f-2     :     0.006375
      f+3     :     0.006535
      f-3     :     0.005874
  3 C s       :     2.764311  s :     2.764311
      pz      :     0.997450  p :     3.014517
      px      :     1.014779
      py      :     1.002289
      dz2     :     0.113655  d :     0.419412
      dxz     :     0.063315
      dyz     :     0.101185
      dx2y2   :     0.039007
      dxy     :     0.102251
      f0      :     0.007334  f :     0.046720
      f+1     :     0.008440
      f-1     :     0.008696
      f+2     :     0.008566
      f-2     :     0.005535
      f+3     :     0.002208
      f-3     :     0.005940
  4 C s       :     2.774732  s :     2.774732
      pz      :     0.986680  p :     2.997282
      px      :     1.006599
      py      :     1.004002
      dz2     :     0.068355  d :     0.431197
      dxz     :     0.098349
      dyz     :     0.104817
      dx2y2   :     0.092528
      dxy     :     0.067148
      f0      :     0.006699  f :     0.046929
      f+1     :     0.003380
      f-1     :     0.010868
      f+2     :     0.007015
      f-2     :     0.005938
      f+3     :     0.009036
      f-3     :     0.003992
  5 H s       :     0.807949  s :     0.807949
      pz      :     0.018931  p :     0.057158
      px      :     0.022238
      py      :     0.015989
  6 H s       :     0.817036  s :     0.817036
      pz      :     0.014501  p :     0.069659
      px      :     0.032372
      py      :     0.022787
  7 H s       :     0.811702  s :     0.811702
      pz      :     0.020429  p :     0.060693
      px      :     0.020281
      py      :     0.019983
  8 H s       :     0.815896  s :     0.815896
      pz      :     0.017334  p :     0.073120
      px      :     0.038426
      py      :     0.017360
  9 H s       :     0.815186  s :     0.815186
      pz      :     0.017899  p :     0.060218
      px      :     0.029475
      py      :     0.012845
 10 H s       :     0.815985  s :     0.815985
      pz      :     0.020925  p :     0.060774
      px      :     0.022616
      py      :     0.017233
 11 H s       :     0.813059  s :     0.813059
      pz      :     0.016064  p :     0.071429
      px      :     0.029959
      py      :     0.025406
 12 H s       :     0.810416  s :     0.810416
      pz      :     0.015940  p :     0.068443
      px      :     0.032513
      py      :     0.019991
 13 H s       :     0.811153  s :     0.811153
      pz      :     0.016659  p :     0.060729
      px      :     0.031332
      py      :     0.012738
 14 H s       :     0.816078  s :     0.816078
      pz      :     0.025391  p :     0.062510
      px      :     0.023864
      py      :     0.013255
 15 C s       :     2.766437  s :     2.766437
      pz      :     1.001628  p :     3.003379
      px      :     1.005310
      py      :     0.996442
      dz2     :     0.128208  d :     0.439172
      dxz     :     0.070482
      dyz     :     0.096482
      dx2y2   :     0.080244
      dxy     :     0.063756
      f0      :     0.007954  f :     0.048126
      f+1     :     0.009246
      f-1     :     0.008772
      f+2     :     0.006373
      f-2     :     0.007935
      f+3     :     0.006018
      f-3     :     0.001830
 16 C s       :     2.775816  s :     2.775816
      pz      :     0.983927  p :     2.999814
      px      :     1.007668
      py      :     1.008220
      dz2     :     0.064890  d :     0.429166
      dxz     :     0.112109
      dyz     :     0.102971
      dx2y2   :     0.068297
      dxy     :     0.080900
      f0      :     0.008083  f :     0.046847
      f+1     :     0.005351
      f-1     :     0.008104
      f+2     :     0.005459
      f-2     :     0.007649
      f+3     :     0.004025
      f-3     :     0.008176
 17 C s       :     2.775537  s :     2.775537
      pz      :     0.993901  p :     2.995976
      px      :     0.995507
      py      :     1.006568
      dz2     :     0.095822  d :     0.432228
      dxz     :     0.092566
      dyz     :     0.096162
      dx2y2   :     0.087784
      dxy     :     0.059894
      f0      :     0.007579  f :     0.047528
      f+1     :     0.008062
      f-1     :     0.009320
      f+2     :     0.006474
      f-2     :     0.005932
      f+3     :     0.006070
      f-3     :     0.004091
 18 C s       :     2.762800  s :     2.762800
      pz      :     0.993386  p :     3.011569
      px      :     1.015964
      py      :     1.002219
      dz2     :     0.095230  d :     0.416340
      dxz     :     0.082754
      dyz     :     0.100268
      dx2y2   :     0.087857
      dxy     :     0.050230
      f0      :     0.008108  f :     0.044618
      f+1     :     0.007728
      f-1     :     0.007991
      f+2     :     0.006494
      f-2     :     0.004638
      f+3     :     0.004446
      f-3     :     0.005213
 19 C s       :     2.774331  s :     2.774331
      pz      :     1.006614  p :     2.999530
      px      :     0.997004
      py      :     0.995913
      dz2     :     0.075447  d :     0.410661
      dxz     :     0.076500
      dyz     :     0.106046
      dx2y2   :     0.066376
      dxy     :     0.086292
      f0      :     0.008958  f :     0.046149
      f+1     :     0.005855
      f-1     :     0.007055
      f+2     :     0.005428
      f-2     :     0.007555
      f+3     :     0.004063
      f-3     :     0.007235
 20 H s       :     0.811811  s :     0.811811
      pz      :     0.014112  p :     0.065824
      px      :     0.036902
      py      :     0.014810
 21 H s       :     0.813130  s :     0.813130
      pz      :     0.012622  p :     0.061540
      px      :     0.017681
      py      :     0.031238
 22 H s       :     0.812597  s :     0.812597
      pz      :     0.021230  p :     0.062293
      px      :     0.021649
      py      :     0.019413
 23 H s       :     0.816674  s :     0.816674
      pz      :     0.020709  p :     0.060167
      px      :     0.025146
      py      :     0.014311
 24 H s       :     0.816984  s :     0.816984
      pz      :     0.013892  p :     0.055043
      px      :     0.029962
      py      :     0.011188
 25 H s       :     0.814492  s :     0.814492
      pz      :     0.017104  p :     0.065418
      px      :     0.018694
      py      :     0.029620
 26 H s       :     0.809976  s :     0.809976
      pz      :     0.019535  p :     0.075380
      px      :     0.035607
      py      :     0.020237
 27 H s       :     0.813209  s :     0.813209
      pz      :     0.018157  p :     0.068406
      px      :     0.016085
      py      :     0.034164
 28 H s       :     0.812923  s :     0.812923
      pz      :     0.025366  p :     0.066625
      px      :     0.017618
      py      :     0.023641
 29 H s       :     0.809053  s :     0.809053
      pz      :     0.014307  p :     0.062381
      px      :     0.030212
      py      :     0.017862
 30 C s       :     2.775984  s :     2.775984
      pz      :     1.001131  p :     2.997020
      px      :     0.976824
      py      :     1.019065
      dz2     :     0.050176  d :     0.429824
      dxz     :     0.074435
      dyz     :     0.105678
      dx2y2   :     0.104200
      dxy     :     0.095334
      f0      :     0.004130  f :     0.047405
      f+1     :     0.005635
      f-1     :     0.006724
      f+2     :     0.005325
      f-2     :     0.006225
      f+3     :     0.008094
      f-3     :     0.011273
 31 C s       :     2.785358  s :     2.785358
      pz      :     1.000555  p :     2.992516
      px      :     0.972481
      py      :     1.019480
      dz2     :     0.050102  d :     0.424661
      dxz     :     0.083334
      dyz     :     0.097844
      dx2y2   :     0.100924
      dxy     :     0.092457
      f0      :     0.003865  f :     0.046697
      f+1     :     0.004816
      f-1     :     0.008386
      f+2     :     0.006337
      f-2     :     0.004288
      f+3     :     0.010118
      f-3     :     0.008888
 32 C s       :     2.771264  s :     2.771264
      pz      :     0.993766  p :     3.000296
      px      :     0.988929
      py      :     1.017601
      dz2     :     0.102882  d :     0.442170
      dxz     :     0.050555
      dyz     :     0.075449
      dx2y2   :     0.113461
      dxy     :     0.099823
      f0      :     0.007627  f :     0.051072
      f+1     :     0.002852
      f-1     :     0.004604
      f+2     :     0.009699
      f-2     :     0.006943
      f+3     :     0.010615
      f-3     :     0.008732
 33 C s       :     2.784099  s :     2.784099
      pz      :     1.010082  p :     2.992879
      px      :     0.996057
      py      :     0.986741
      dz2     :     0.050483  d :     0.413099
      dxz     :     0.075979
      dyz     :     0.106565
      dx2y2   :     0.088190
      dxy     :     0.091883
      f0      :     0.003333  f :     0.044227
      f+1     :     0.007638
      f-1     :     0.006275
      f+2     :     0.004991
      f-2     :     0.005938
      f+3     :     0.009420
      f-3     :     0.006631
 34 C s       :     2.763164  s :     2.763164
      pz      :     1.001716  p :     3.001856
      px      :     0.986659
      py      :     1.013481
      dz2     :     0.099099  d :     0.445599
      dxz     :     0.050917
      dyz     :     0.087164
      dx2y2   :     0.110840
      dxy     :     0.097579
      f0      :     0.006604  f :     0.049808
      f+1     :     0.002967
      f-1     :     0.005328
      f+2     :     0.008865
      f-2     :     0.007406
      f+3     :     0.009426
      f-3     :     0.009213
 35 H s       :     0.809366  s :     0.809366
      pz      :     0.025717  p :     0.062424
      px      :     0.019971
      py      :     0.016735
 36 H s       :     0.811397  s :     0.811397
      pz      :     0.029079  p :     0.061391
      px      :     0.013149
      py      :     0.019164
 37 H s       :     0.815804  s :     0.815804
      pz      :     0.023852  p :     0.062697
      px      :     0.023969
      py      :     0.014876
 38 H s       :     0.810726  s :     0.810726
      pz      :     0.028183  p :     0.058032
      px      :     0.011738
      py      :     0.018110
 39 H s       :     0.805684  s :     0.805684
      pz      :     0.016577  p :     0.061575
      px      :     0.030439
      py      :     0.014559
 40 H s       :     0.809019  s :     0.809019
      pz      :     0.034991  p :     0.060131
      px      :     0.012225
      py      :     0.012916
 41 H s       :     0.814191  s :     0.814191
      pz      :     0.022962  p :     0.057690
      px      :     0.013003
      py      :     0.021726
 42 H s       :     0.815508  s :     0.815508
      pz      :     0.029255  p :     0.067426
      px      :     0.016746
      py      :     0.021424
 43 H s       :     0.814584  s :     0.814584
      pz      :     0.035142  p :     0.062505
      px      :     0.014011
      py      :     0.013352
 44 H s       :     0.811974  s :     0.811974
      pz      :     0.018238  p :     0.065873
      px      :     0.032798
      py      :     0.014838
 45 C s       :     2.748878  s :     2.748878
      pz      :     1.006065  p :     2.999360
      px      :     1.005514
      py      :     0.987780
      dz2     :     0.110859  d :     0.454429
      dxz     :     0.086166
      dyz     :     0.098234
      dx2y2   :     0.113741
      dxy     :     0.045429
      f0      :     0.009254  f :     0.052994
      f+1     :     0.007782
      f-1     :     0.008567
      f+2     :     0.008067
      f-2     :     0.009901
      f+3     :     0.005675
      f-3     :     0.003747
 46 C s       :     2.755666  s :     2.755666
      pz      :     0.999907  p :     2.989207
      px      :     1.005420
      py      :     0.983880
      dz2     :     0.074125  d :     0.461050
      dxz     :     0.102077
      dyz     :     0.111754
      dx2y2   :     0.073009
      dxy     :     0.100086
      f0      :     0.009319  f :     0.053561
      f+1     :     0.007198
      f-1     :     0.007471
      f+2     :     0.007622
      f-2     :     0.008079
      f+3     :     0.008693
      f-3     :     0.005179
 47 C s       :     2.762628  s :     2.762628
      pz      :     0.996448  p :     2.990476
      px      :     1.005856
      py      :     0.988172
      dz2     :     0.082545  d :     0.453199
      dxz     :     0.088675
      dyz     :     0.120950
      dx2y2   :     0.062587
      dxy     :     0.098441
      f0      :     0.009386  f :     0.052066
      f+1     :     0.008366
      f-1     :     0.006163
      f+2     :     0.008062
      f-2     :     0.007635
      f+3     :     0.005599
      f-3     :     0.006856
 48 C s       :     2.761080  s :     2.761080
      pz      :     0.996955  p :     2.994045
      px      :     0.999172
      py      :     0.997917
      dz2     :     0.092466  d :     0.461246
      dxz     :     0.104738
      dyz     :     0.086028
      dx2y2   :     0.070884
      dxy     :     0.107129
      f0      :     0.008450  f :     0.052374
      f+1     :     0.005859
      f-1     :     0.009930
      f+2     :     0.008194
      f-2     :     0.006768
      f+3     :     0.007458
      f-3     :     0.005714
 49 C s       :     2.773467  s :     2.773467
      pz      :     0.984899  p :     2.979351
      px      :     0.990781
      py      :     1.003672
      dz2     :     0.071821  d :     0.446993
      dxz     :     0.094941
      dyz     :     0.113077
      dx2y2   :     0.081947
      dxy     :     0.085208
      f0      :     0.007836  f :     0.049464
      f+1     :     0.005065
      f-1     :     0.008467
      f+2     :     0.005802
      f-2     :     0.009049
      f+3     :     0.004512
      f-3     :     0.008734
 50 H s       :     0.813216  s :     0.813216
      pz      :     0.014297  p :     0.064836
      px      :     0.016249
      py      :     0.034291
 51 H s       :     0.808855  s :     0.808855
      pz      :     0.017141  p :     0.068152
      px      :     0.035837
      py      :     0.015174
 52 H s       :     0.810238  s :     0.810238
      pz      :     0.022626  p :     0.061973
      px      :     0.020478
      py      :     0.018869
 53 H s       :     0.804325  s :     0.804325
      pz      :     0.016138  p :     0.062915
      px      :     0.017973
      py      :     0.028805
 54 H s       :     0.812225  s :     0.812225
      pz      :     0.021208  p :     0.061777
      px      :     0.013455
      py      :     0.027114
 55 H s       :     0.796608  s :     0.796608
      pz      :     0.017497  p :     0.063644
      px      :     0.025362
      py      :     0.020785
 56 H s       :     0.813568  s :     0.813568
      pz      :     0.015686  p :     0.064800
      px      :     0.019812
      py      :     0.029303
 57 H s       :     0.809478  s :     0.809478
      pz      :     0.021455  p :     0.056964
      px      :     0.023446
      py      :     0.012063
 58 H s       :     0.814194  s :     0.814194
      pz      :     0.013906  p :     0.053891
      px      :     0.027723
      py      :     0.012263
 59 H s       :     0.809963  s :     0.809963
      pz      :     0.023204  p :     0.058311
      px      :     0.016789
      py      :     0.018318
 60 C s       :     2.766813  s :     2.766813
      pz      :     0.993845  p :     2.986412
      px      :     0.993044
      py      :     0.999523
      dz2     :     0.050650  d :     0.451595
      dxz     :     0.089326
      dyz     :     0.108132
      dx2y2   :     0.105789
      dxy     :     0.097699
      f0      :     0.003900  f :     0.051332
      f+1     :     0.006840
      f-1     :     0.007780
      f+2     :     0.006926
      f-2     :     0.005282
      f+3     :     0.008720
      f-3     :     0.011883
 61 C s       :     2.749413  s :     2.749413
      pz      :     1.003420  p :     2.999878
      px      :     0.992935
      py      :     1.003523
      dz2     :     0.108857  d :     0.449634
      dxz     :     0.038636
      dyz     :     0.093131
      dx2y2   :     0.122666
      dxy     :     0.086343
      f0      :     0.005327  f :     0.050716
      f+1     :     0.005288
      f-1     :     0.006795
      f+2     :     0.008197
      f-2     :     0.008225
      f+3     :     0.009457
      f-3     :     0.007427
 62 C s       :     2.757200  s :     2.757200
      pz      :     1.002033  p :     2.997298
      px      :     1.006423
      py      :     0.988842
      dz2     :     0.065906  d :     0.445575
      dxz     :     0.089832
      dyz     :     0.101753
      dx2y2   :     0.084068
      dxy     :     0.104017
      f0      :     0.005026  f :     0.051234
      f+1     :     0.008596
      f-1     :     0.006710
      f+2     :     0.005312
      f-2     :     0.007216
      f+3     :     0.011183
      f-3     :     0.007191
 63 C s       :     2.760201  s :     2.760201
      pz      :     1.001215  p :     2.989731
      px      :     0.990844
      py      :     0.997672
      dz2     :     0.107566  d :     0.461871
      dxz     :     0.052010
      dyz     :     0.077030
      dx2y2   :     0.120180
      dxy     :     0.105085
      f0      :     0.007338  f :     0.052063
      f+1     :     0.003610
      f-1     :     0.004963
      f+2     :     0.009494
      f-2     :     0.007924
      f+3     :     0.009917
      f-3     :     0.008818
 64 C s       :     2.774056  s :     2.774056
      pz      :     0.998189  p :     2.992090
      px      :     1.000380
      py      :     0.993522
      dz2     :     0.048577  d :     0.431251
      dxz     :     0.086640
      dyz     :     0.098397
      dx2y2   :     0.111546
      dxy     :     0.086091
      f0      :     0.003869  f :     0.048897
      f+1     :     0.005676
      f-1     :     0.007831
      f+2     :     0.007259
      f-2     :     0.004134
      f+3     :     0.009930
      f-3     :     0.010198
 65 H s       :     0.805883  s :     0.805883
      pz      :     0.028021  p :     0.061580
      px      :     0.013634
      py      :     0.019925
 66 H s       :     0.810020  s :     0.810020
      pz      :     0.020783  p :     0.055211
      px      :     0.021008
      py      :     0.013419
 67 H s       :     0.811193  s :     0.811193
      pz      :     0.015485  p :     0.066911
      px      :     0.036423
      py      :     0.015004
 68 H s       :     0.807538  s :     0.807538
      pz      :     0.035393  p :     0.068030
      px      :     0.016870
      py      :     0.015766
 69 H s       :     0.811657  s :     0.811657
      pz      :     0.027529  p :     0.060563
      px      :     0.016375
      py      :     0.016659
 70 H s       :     0.809193  s :     0.809193
      pz      :     0.019670  p :     0.067922
      px      :     0.020698
      py      :     0.027554
 71 H s       :     0.813611  s :     0.813611
      pz      :     0.035799  p :     0.064156
      px      :     0.014148
      py      :     0.014210
 72 H s       :     0.816525  s :     0.816525
      pz      :     0.015352  p :     0.060441
      px      :     0.030260
      py      :     0.014829
 73 H s       :     0.810147  s :     0.810147
      pz      :     0.025708  p :     0.054630
      px      :     0.010868
      py      :     0.018054
 74 H s       :     0.811726  s :     0.811726
      pz      :     0.022263  p :     0.066027
      px      :     0.028476
      py      :     0.015287
 75 C s       :     2.788490  s :     2.788490
      pz      :     1.005197  p :     2.997935
      px      :     0.982212
      py      :     1.010527
      dz2     :     0.090220  d :     0.402917
      dxz     :     0.104046
      dyz     :     0.057585
      dx2y2   :     0.095609
      dxy     :     0.055458
      f0      :     0.007276  f :     0.043398
      f+1     :     0.006504
      f-1     :     0.007397
      f+2     :     0.004321
      f-2     :     0.006488
      f+3     :     0.003979
      f-3     :     0.007432
 76 C s       :     2.775662  s :     2.775662
      pz      :     1.003104  p :     2.995774
      px      :     0.980513
      py      :     1.012157
      dz2     :     0.119037  d :     0.425632
      dxz     :     0.070339
      dyz     :     0.059043
      dx2y2   :     0.071089
      dxy     :     0.106124
      f0      :     0.006330  f :     0.046190
      f+1     :     0.006297
      f-1     :     0.007002
      f+2     :     0.007560
      f-2     :     0.005946
      f+3     :     0.007869
      f-3     :     0.005185
 77 C s       :     2.742188  s :     2.742188
      pz      :     1.012855  p :     3.011886
      px      :     0.988352
      py      :     1.010679
      dz2     :     0.082817  d :     0.461458
      dxz     :     0.118649
      dyz     :     0.077464
      dx2y2   :     0.099215
      dxy     :     0.083313
      f0      :     0.008999  f :     0.052188
      f+1     :     0.007424
      f-1     :     0.005121
      f+2     :     0.007661
      f-2     :     0.008378
      f+3     :     0.007550
      f-3     :     0.007056
 78 C s       :     2.781278  s :     2.781278
      pz      :     0.980702  p :     2.980662
      px      :     1.005903
      py      :     0.994058
      dz2     :     0.121558  d :     0.451565
      dxz     :     0.072999
      dyz     :     0.045971
      dx2y2   :     0.091368
      dxy     :     0.119668
      f0      :     0.005910  f :     0.048011
      f+1     :     0.007131
      f-1     :     0.004050
      f+2     :     0.005680
      f-2     :     0.009233
      f+3     :     0.008871
      f-3     :     0.007137
 79 C s       :     2.789993  s :     2.789993
      pz      :     1.002263  p :     2.997128
      px      :     0.991028
      py      :     1.003838
      dz2     :     0.091947  d :     0.425969
      dxz     :     0.056459
      dyz     :     0.112072
      dx2y2   :     0.103291
      dxy     :     0.062201
      f0      :     0.007736  f :     0.045844
      f+1     :     0.008665
      f-1     :     0.005608
      f+2     :     0.005984
      f-2     :     0.005950
      f+3     :     0.004758
      f-3     :     0.007143
 80 H s       :     0.816779  s :     0.816779
      pz      :     0.024599  p :     0.061970
      px      :     0.020970
      py      :     0.016401
 81 H s       :     0.814665  s :     0.814665
      pz      :     0.014447  p :     0.066853
      px      :     0.014429
      py      :     0.037976
 82 H s       :     0.811584  s :     0.811584
      pz      :     0.013868  p :     0.061764
      px      :     0.022403
      py      :     0.025493
 83 H s       :     0.813742  s :     0.813742
      pz      :     0.033640  p :     0.060922
      px      :     0.013509
      py      :     0.013773
 84 H s       :     0.807033  s :     0.807033
      pz      :     0.022084  p :     0.067022
      px      :     0.027763
      py      :     0.017174
 85 H s       :     0.805121  s :     0.805121
      pz      :     0.017545  p :     0.069970
      px      :     0.018217
      py      :     0.034208
 86 H s       :     0.818125  s :     0.818125
      pz      :     0.031231  p :     0.051306
      px      :     0.009722
      py      :     0.010353
 87 H s       :     0.813562  s :     0.813562
      pz      :     0.012574  p :     0.057316
      px      :     0.016251
      py      :     0.028492
 88 H s       :     0.804500  s :     0.804500
      pz      :     0.020527  p :     0.060751
      px      :     0.010963
      py      :     0.029261
 89 H s       :     0.813124  s :     0.813124
      pz      :     0.012750  p :     0.058349
      px      :     0.032862
      py      :     0.012737


                      *****************************
                      * 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      6.1346     6.0000    -0.1346     4.0020     3.6780     0.3240
  1 C      6.1573     6.0000    -0.1573     3.9999     3.6767     0.3232
  2 C      6.2112     6.0000    -0.2112     4.0029     3.6759     0.3270
  3 C      6.1379     6.0000    -0.1379     3.9699     3.6459     0.3240
  4 C      6.2016     6.0000    -0.2016     4.0391     3.7104     0.3287
  5 H      0.9202     1.0000     0.0798     0.9963     0.9396     0.0567
  6 H      0.9117     1.0000     0.0883     0.9931     0.9421     0.0510
  7 H      0.9259     1.0000     0.0741     0.9923     0.9370     0.0552
  8 H      0.9065     1.0000     0.0935     0.9875     0.9376     0.0499
  9 H      0.9152     1.0000     0.0848     0.9800     0.9260     0.0539
 10 H      0.9054     1.0000     0.0946     0.9800     0.9273     0.0527
 11 H      0.8921     1.0000     0.1079     0.9778     0.9301     0.0477
 12 H      0.9264     1.0000     0.0736     0.9855     0.9341     0.0514
 13 H      0.9325     1.0000     0.0675     0.9964     0.9409     0.0555
 14 H      0.9102     1.0000     0.0898     0.9811     0.9287     0.0524
 15 C      6.1877     6.0000    -0.1877     4.0136     3.6903     0.3233
 16 C      6.1876     6.0000    -0.1876     3.9836     3.6597     0.3239
 17 C      6.1982     6.0000    -0.1982     4.0011     3.6791     0.3220
 18 C      6.1648     6.0000    -0.1648     4.0120     3.6934     0.3186
 19 C      6.1251     6.0000    -0.1251     3.9938     3.6752     0.3186
 20 H      0.9103     1.0000     0.0897     0.9781     0.9258     0.0523
 21 H      0.9093     1.0000     0.0907     0.9803     0.9281     0.0522
 22 H      0.9086     1.0000     0.0914     0.9810     0.9283     0.0527
 23 H      0.9045     1.0000     0.0955     0.9785     0.9252     0.0533
 24 H      0.9121     1.0000     0.0879     0.9810     0.9258     0.0553
 25 H      0.9159     1.0000     0.0841     0.9836     0.9311     0.0525
 26 H      0.9154     1.0000     0.0846     0.9901     0.9407     0.0493
 27 H      0.9140     1.0000     0.0860     0.9928     0.9416     0.0513
 28 H      0.9047     1.0000     0.0953     0.9876     0.9381     0.0495
 29 H      0.9422     1.0000     0.0578     1.0019     0.9466     0.0552
 30 C      6.1230     6.0000    -0.1230     3.9680     3.6484     0.3196
 31 C      6.1942     6.0000    -0.1942     3.9946     3.6659     0.3287
 32 C      6.1388     6.0000    -0.1388     3.9924     3.6755     0.3169
 33 C      6.2001     6.0000    -0.2001     4.0153     3.6900     0.3253
 34 C      6.1768     6.0000    -0.1768     4.0028     3.6861     0.3167
 35 H      0.9510     1.0000     0.0490     1.0114     0.9560     0.0554
 36 H      0.9106     1.0000     0.0894     0.9861     0.9330     0.0531
 37 H      0.9081     1.0000     0.0919     0.9834     0.9316     0.0519
 38 H      0.9187     1.0000     0.0813     0.9845     0.9291     0.0554
 39 H      0.9077     1.0000     0.0923     0.9843     0.9319     0.0524
 40 H      0.9214     1.0000     0.0786     0.9854     0.9324     0.0531
 41 H      0.9185     1.0000     0.0815     0.9864     0.9309     0.0555
 42 H      0.9033     1.0000     0.0967     0.9823     0.9320     0.0504
 43 H      0.9115     1.0000     0.0885     0.9822     0.9304     0.0518
 44 H      0.9174     1.0000     0.0826     0.9853     0.9334     0.0518
 45 C      6.1683     6.0000    -0.1683     4.0255     3.7149     0.3106
 46 C      6.1322     6.0000    -0.1322     4.0289     3.7148     0.3141
 47 C      6.1504     6.0000    -0.1504     3.9859     3.6676     0.3183
 48 C      6.1701     6.0000    -0.1701     3.9988     3.6814     0.3174
 49 C      6.1929     6.0000    -0.1929     4.0344     3.7103     0.3241
 50 H      0.9131     1.0000     0.0869     0.9843     0.9339     0.0504
 51 H      0.9207     1.0000     0.0793     0.9871     0.9366     0.0505
 52 H      0.9274     1.0000     0.0726     0.9885     0.9362     0.0523
 53 H      0.9203     1.0000     0.0797     0.9884     0.9361     0.0523
 54 H      0.9049     1.0000     0.0951     0.9848     0.9340     0.0508
 55 H      0.9335     1.0000     0.0665     0.9938     0.9401     0.0537
 56 H      0.9225     1.0000     0.0775     0.9863     0.9349     0.0515
 57 H      0.9199     1.0000     0.0801     0.9840     0.9293     0.0547
 58 H      0.9117     1.0000     0.0883     0.9830     0.9273     0.0557
 59 H      0.9115     1.0000     0.0885     0.9823     0.9283     0.0540
 60 C      6.1402     6.0000    -0.1402     4.0063     3.6890     0.3173
 61 C      6.1364     6.0000    -0.1364     4.0070     3.6989     0.3082
 62 C      6.1871     6.0000    -0.1871     4.0036     3.6886     0.3151
 63 C      6.1770     6.0000    -0.1770     3.9660     3.6484     0.3176
 64 C      6.1875     6.0000    -0.1875     4.0228     3.7019     0.3209
 65 H      0.9244     1.0000     0.0756     0.9914     0.9380     0.0534
 66 H      0.9070     1.0000     0.0930     0.9804     0.9269     0.0535
 67 H      0.9174     1.0000     0.0826     0.9917     0.9417     0.0500
 68 H      0.9214     1.0000     0.0786     0.9905     0.9393     0.0512
 69 H      0.9152     1.0000     0.0848     0.9832     0.9302     0.0530
 70 H      0.9173     1.0000     0.0827     0.9888     0.9380     0.0508
 71 H      0.9205     1.0000     0.0795     0.9826     0.9302     0.0524
 72 H      0.9239     1.0000     0.0761     0.9831     0.9295     0.0536
 73 H      0.9217     1.0000     0.0783     0.9850     0.9290     0.0560
 74 H      0.9032     1.0000     0.0968     0.9822     0.9319     0.0502
 75 C      6.1645     6.0000    -0.1645     4.0096     3.6835     0.3260
 76 C      6.2034     6.0000    -0.2034     4.0115     3.6875     0.3240
 77 C      6.1467     6.0000    -0.1467     3.9965     3.6905     0.3059
 78 C      6.2209     6.0000    -0.2209     4.0255     3.6948     0.3307
 79 C      6.1105     6.0000    -0.1105     3.9268     3.6009     0.3258
 80 H      0.9073     1.0000     0.0927     0.9853     0.9334     0.0519
 81 H      0.9218     1.0000     0.0782     0.9901     0.9378     0.0523
 82 H      0.9133     1.0000     0.0867     0.9811     0.9277     0.0534
 83 H      0.9043     1.0000     0.0957     0.9826     0.9295     0.0532
 84 H      0.9110     1.0000     0.0890     0.9822     0.9317     0.0505
 85 H      0.9147     1.0000     0.0853     0.9884     0.9379     0.0505
 86 H      0.9121     1.0000     0.0879     0.9776     0.9195     0.0582
 87 H      0.9053     1.0000     0.0947     0.9775     0.9225     0.0550
 88 H      0.9622     1.0000     0.0378     1.0183     0.9595     0.0587
 89 H      0.9121     1.0000     0.0879     0.9874     0.9329     0.0545

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8961 B(  0-C ,  4-C ) :   0.9236 B(  0-C ,  5-H ) :   0.9518 
B(  0-C ,  6-H ) :   0.9572 B(  1-C ,  2-C ) :   0.9148 B(  1-C ,  7-H ) :   0.9503 
B(  1-C ,  8-H ) :   0.9487 B(  2-C ,  3-C ) :   0.8888 B(  2-C ,  9-H ) :   0.9616 
B(  2-C , 10-H ) :   0.9452 B(  3-C ,  4-C ) :   0.8985 B(  3-C , 11-H ) :   0.9503 
B(  3-C , 12-H ) :   0.9479 B(  4-C , 13-H ) :   0.9555 B(  4-C , 14-H ) :   0.9536 
B( 15-C , 16-C ) :   0.9054 B( 15-C , 19-C ) :   0.9068 B( 15-C , 20-H ) :   0.9576 
B( 15-C , 21-H ) :   0.9437 B( 16-C , 17-C ) :   0.9026 B( 16-C , 22-H ) :   0.9510 
B( 16-C , 23-H ) :   0.9489 B( 17-C , 18-C ) :   0.9020 B( 17-C , 24-H ) :   0.9463 
B( 17-C , 25-H ) :   0.9556 B( 18-C , 19-C ) :   0.9085 B( 18-C , 26-H ) :   0.9619 
B( 18-C , 27-H ) :   0.9555 B( 19-C , 28-H ) :   0.9466 B( 19-C , 29-H ) :   0.9513 
B( 30-C , 31-C ) :   0.8904 B( 30-C , 34-C ) :   0.9066 B( 30-C , 35-H ) :   0.9574 
B( 30-C , 36-H ) :   0.9448 B( 31-C , 32-C ) :   0.9042 B( 31-C , 37-H ) :   0.9457 
B( 31-C , 38-H ) :   0.9508 B( 32-C , 33-C ) :   0.9195 B( 32-C , 39-H ) :   0.9431 
B( 32-C , 40-H ) :   0.9523 B( 33-C , 34-C ) :   0.9071 B( 33-C , 41-H ) :   0.9473 
B( 33-C , 42-H ) :   0.9512 B( 34-C , 43-H ) :   0.9519 B( 34-C , 44-H ) :   0.9522 
B( 45-C , 46-C ) :   0.9254 B( 45-C , 49-C ) :   0.9151 B( 45-C , 50-H ) :   0.9522 
B( 45-C , 51-H ) :   0.9557 B( 46-C , 47-C ) :   0.9187 B( 46-C , 52-H ) :   0.9448 
B( 46-C , 53-H ) :   0.9488 B( 47-C , 48-C ) :   0.8967 B( 47-C , 54-H ) :   0.9387 
B( 47-C , 55-H ) :   0.9532 B( 48-C , 49-C ) :   0.9293 B( 48-C , 56-H ) :   0.9434 
B( 48-C , 57-H ) :   0.9428 B( 49-C , 58-H ) :   0.9421 B( 49-C , 59-H ) :   0.9494 
B( 60-C , 61-C ) :   0.9168 B( 60-C , 64-C ) :   0.9276 B( 60-C , 65-H ) :   0.9450 
B( 60-C , 66-H ) :   0.9392 B( 61-C , 62-C ) :   0.9086 B( 61-C , 67-H ) :   0.9520 
B( 61-C , 68-H ) :   0.9560 B( 62-C , 63-C ) :   0.8943 B( 62-C , 69-H ) :   0.9539 
B( 62-C , 70-H ) :   0.9566 B( 63-C , 64-C ) :   0.9038 B( 63-C , 71-H ) :   0.9546 
B( 63-C , 72-H ) :   0.9554 B( 64-C , 73-H ) :   0.9426 B( 64-C , 74-H ) :   0.9476 
B( 75-C , 76-C ) :   0.9115 B( 75-C , 79-C ) :   0.9025 B( 75-C , 80-H ) :   0.9409 
B( 75-C , 81-H ) :   0.9548 B( 76-C , 77-C ) :   0.9065 B( 76-C , 82-H ) :   0.9544 
B( 76-C , 83-H ) :   0.9468 B( 77-C , 78-C ) :   0.9188 B( 77-C , 84-H ) :   0.9552 
B( 77-C , 85-H ) :   0.9542 B( 78-C , 79-C ) :   0.8942 B( 78-C , 86-H ) :   0.9436 
B( 78-C , 87-H ) :   0.9509 B( 79-C , 88-H ) :   0.9467 B( 79-C , 89-H ) :   0.9448 



                *******************************************
                * 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 :   -0.183454
   1 C :   -0.210464
   2 C :   -0.250842
   3 C :   -0.196086
   4 C :   -0.256499
   5 H :    0.106577
   6 H :    0.111495
   7 H :    0.103125
   8 H :    0.113175
   9 H :    0.109708
  10 H :    0.119736
  11 H :    0.132787
  12 H :    0.092305
  13 H :    0.103054
  14 H :    0.113098
  15 C :   -0.244701
  16 C :   -0.234089
  17 C :   -0.238420
  18 C :   -0.224917
  19 C :   -0.181830
  20 H :    0.120908
  21 H :    0.112801
  22 H :    0.114421
  23 H :    0.119537
  24 H :    0.111975
  25 H :    0.109101
  26 H :    0.111132
  27 H :    0.117922
  28 H :    0.117226
  29 H :    0.089748
  30 C :   -0.180326
  31 C :   -0.247073
  32 C :   -0.184957
  33 C :   -0.242899
  34 C :   -0.224940
  35 H :    0.078008
  36 H :    0.112148
  37 H :    0.114589
  38 H :    0.107880
  39 H :    0.113681
  40 H :    0.103534
  41 H :    0.106311
  42 H :    0.119231
  43 H :    0.112874
  44 H :    0.110106
  45 C :   -0.224507
  46 C :   -0.179864
  47 C :   -0.198495
  48 C :   -0.222088
  49 C :   -0.233006
  50 H :    0.111840
  51 H :    0.106165
  52 H :    0.095885
  53 H :    0.104078
  54 H :    0.114796
  55 H :    0.091819
  56 H :    0.102243
  57 H :    0.109180
  58 H :    0.111418
  59 H :    0.111448
  60 C :   -0.193232
  61 C :   -0.195994
  62 C :   -0.228188
  63 C :   -0.227865
  64 C :   -0.228222
  65 H :    0.102492
  66 H :    0.113597
  67 H :    0.108305
  68 H :    0.103802
  69 H :    0.107786
  70 H :    0.107970
  71 H :    0.105827
  72 H :    0.102698
  73 H :    0.103122
  74 H :    0.117780
  75 C :   -0.217663
  76 C :   -0.243241
  77 C :   -0.206328
  78 C :   -0.254476
  79 C :   -0.167687
  80 H :    0.114385
  81 H :    0.105928
  82 H :    0.110256
  83 H :    0.118111
  84 H :    0.113638
  85 H :    0.111432
  86 H :    0.112015
  87 H :    0.116155
  88 H :    0.069885
  89 H :    0.110104
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.257850
   1 C :   -0.254156
   2 C :   -0.275867
   3 C :   -0.264423
   4 C :   -0.270184
   5 H :    0.146754
   6 H :    0.121189
   7 H :    0.138862
   8 H :    0.118520
   9 H :    0.135410
  10 H :    0.134219
  11 H :    0.123856
  12 H :    0.130034
  13 H :    0.139460
  14 H :    0.131451
  15 C :   -0.277371
  16 C :   -0.272166
  17 C :   -0.271638
  18 C :   -0.254526
  19 C :   -0.249917
  20 H :    0.132016
  21 H :    0.135682
  22 H :    0.135535
  23 H :    0.133516
  24 H :    0.139733
  25 H :    0.129718
  26 H :    0.123339
  27 H :    0.127784
  28 H :    0.129504
  29 H :    0.138571
  30 C :   -0.270524
  31 C :   -0.269583
  32 C :   -0.284531
  33 C :   -0.254357
  34 C :   -0.280665
  35 H :    0.137647
  36 H :    0.137554
  37 H :    0.130949
  38 H :    0.142476
  39 H :    0.142837
  40 H :    0.141050
  41 H :    0.139989
  42 H :    0.125943
  43 H :    0.132609
  44 H :    0.132260
  45 C :   -0.275876
  46 C :   -0.279030
  47 C :   -0.278125
  48 C :   -0.289194
  49 C :   -0.270487
  50 H :    0.131241
  51 H :    0.132513
  52 H :    0.137731
  53 H :    0.142990
  54 H :    0.135300
  55 H :    0.149463
  56 H :    0.130879
  57 H :    0.144698
  58 H :    0.144219
  59 H :    0.142470
  60 C :   -0.276617
  61 C :   -0.269739
  62 C :   -0.270965
  63 C :   -0.284321
  64 C :   -0.266595
  65 H :    0.143113
  66 H :    0.145301
  67 H :    0.131434
  68 H :    0.133135
  69 H :    0.138285
  70 H :    0.132213
  71 H :    0.132053
  72 H :    0.134021
  73 H :    0.147505
  74 H :    0.130757
  75 C :   -0.252486
  76 C :   -0.263245
  77 C :   -0.288072
  78 C :   -0.282849
  79 C :   -0.279389
  80 H :    0.130730
  81 H :    0.127655
  82 H :    0.136928
  83 H :    0.135957
  84 H :    0.134993
  85 H :    0.134138
  86 H :    0.143793
  87 H :    0.139594
  88 H :    0.143792
  89 H :    0.139378

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.783139  s :     2.783139
      pz      :     0.983453  p :     3.025225
      px      :     1.028771
      py      :     1.013001
      dz2     :     0.091229  d :     0.404322
      dxz     :     0.068675
      dyz     :     0.098448
      dx2y2   :     0.049185
      dxy     :     0.096784
      f0      :     0.006370  f :     0.045164
      f+1     :     0.004607
      f-1     :     0.010588
      f+2     :     0.006700
      f-2     :     0.006627
      f+3     :     0.003814
      f-3     :     0.006457
  1 C s       :     2.779633  s :     2.779633
      pz      :     0.984965  p :     3.027887
      px      :     1.036295
      py      :     1.006626
      dz2     :     0.079764  d :     0.402179
      dxz     :     0.067424
      dyz     :     0.105348
      dx2y2   :     0.082269
      dxy     :     0.067375
      f0      :     0.006870  f :     0.044457
      f+1     :     0.005507
      f-1     :     0.007239
      f+2     :     0.005713
      f-2     :     0.007809
      f+3     :     0.006416
      f-3     :     0.004903
  2 C s       :     2.779826  s :     2.779826
      pz      :     0.997490  p :     3.017001
      px      :     1.019325
      py      :     1.000187
      dz2     :     0.068906  d :     0.431088
      dxz     :     0.102283
      dyz     :     0.107138
      dx2y2   :     0.080670
      dxy     :     0.072091
      f0      :     0.010204  f :     0.047951
      f+1     :     0.003758
      f-1     :     0.008203
      f+2     :     0.007165
      f-2     :     0.006299
      f+3     :     0.006481
      f-3     :     0.005841
  3 C s       :     2.770866  s :     2.770866
      pz      :     1.000591  p :     3.037424
      px      :     1.027127
      py      :     1.009706
      dz2     :     0.110847  d :     0.409709
      dxz     :     0.064920
      dyz     :     0.097934
      dx2y2   :     0.037761
      dxy     :     0.098248
      f0      :     0.007422  f :     0.046425
      f+1     :     0.008359
      f-1     :     0.008526
      f+2     :     0.008599
      f-2     :     0.005626
      f+3     :     0.002209
      f-3     :     0.005684
  4 C s       :     2.780999  s :     2.780999
      pz      :     0.994340  p :     3.021275
      px      :     1.022210
      py      :     1.004725
      dz2     :     0.068569  d :     0.421277
      dxz     :     0.093869
      dyz     :     0.102129
      dx2y2   :     0.087911
      dxy     :     0.068800
      f0      :     0.006649  f :     0.046633
      f+1     :     0.003298
      f-1     :     0.010972
      f+2     :     0.006731
      f-2     :     0.006006
      f+3     :     0.008980
      f-3     :     0.003998
  5 H s       :     0.794799  s :     0.794799
      pz      :     0.019286  p :     0.058447
      px      :     0.022598
      py      :     0.016563
  6 H s       :     0.807921  s :     0.807921
      pz      :     0.015177  p :     0.070890
      px      :     0.032510
      py      :     0.023202
  7 H s       :     0.799078  s :     0.799078
      pz      :     0.020865  p :     0.062060
      px      :     0.020638
      py      :     0.020557
  8 H s       :     0.807096  s :     0.807096
      pz      :     0.017954  p :     0.074383
      px      :     0.038408
      py      :     0.018021
  9 H s       :     0.803015  s :     0.803015
      pz      :     0.018380  p :     0.061575
      px      :     0.029740
      py      :     0.013456
 10 H s       :     0.803708  s :     0.803708
      pz      :     0.021361  p :     0.062073
      px      :     0.022981
      py      :     0.017731
 11 H s       :     0.803263  s :     0.803263
      pz      :     0.016784  p :     0.072881
      px      :     0.030146
      py      :     0.025951
 12 H s       :     0.799940  s :     0.799940
      pz      :     0.016618  p :     0.070026
      px      :     0.032646
      py      :     0.020762
 13 H s       :     0.798544  s :     0.798544
      pz      :     0.017197  p :     0.061996
      px      :     0.031436
      py      :     0.013363
 14 H s       :     0.804733  s :     0.804733
      pz      :     0.025670  p :     0.063817
      px      :     0.024216
      py      :     0.013930
 15 C s       :     2.772357  s :     2.772357
      pz      :     1.002812  p :     3.027725
      px      :     1.018221
      py      :     1.006693
      dz2     :     0.125004  d :     0.429469
      dxz     :     0.071753
      dyz     :     0.094409
      dx2y2   :     0.076836
      dxy     :     0.061468
      f0      :     0.008056  f :     0.047820
      f+1     :     0.009159
      f-1     :     0.008545
      f+2     :     0.006513
      f-2     :     0.007961
      f+3     :     0.005752
      f-3     :     0.001834
 16 C s       :     2.781660  s :     2.781660
      pz      :     0.990561  p :     3.024549
      px      :     1.018988
      py      :     1.014999
      dz2     :     0.064859  d :     0.419362
      dxz     :     0.108173
      dyz     :     0.099820
      dx2y2   :     0.069007
      dxy     :     0.077503
      f0      :     0.008082  f :     0.046596
      f+1     :     0.005335
      f-1     :     0.008077
      f+2     :     0.005480
      f-2     :     0.007444
      f+3     :     0.004012
      f-3     :     0.008165
 17 C s       :     2.781164  s :     2.781164
      pz      :     0.996260  p :     3.020995
      px      :     1.008887
      py      :     1.015847
      dz2     :     0.092371  d :     0.422191
      dxz     :     0.091790
      dyz     :     0.095670
      dx2y2   :     0.085509
      dxy     :     0.056852
      f0      :     0.007398  f :     0.047288
      f+1     :     0.008149
      f-1     :     0.009469
      f+2     :     0.006361
      f-2     :     0.005857
      f+3     :     0.005876
      f-3     :     0.004179
 18 C s       :     2.768576  s :     2.768576
      pz      :     0.998050  p :     3.034820
      px      :     1.025762
      py      :     1.011008
      dz2     :     0.091588  d :     0.406810
      dxz     :     0.082924
      dyz     :     0.099200
      dx2y2   :     0.085292
      dxy     :     0.047806
      f0      :     0.007884  f :     0.044319
      f+1     :     0.007873
      f-1     :     0.008077
      f+2     :     0.006360
      f-2     :     0.004602
      f+3     :     0.004364
      f-3     :     0.005158
 19 C s       :     2.780497  s :     2.780497
      pz      :     1.012991  p :     3.023112
      px      :     1.007574
      py      :     1.002547
      dz2     :     0.073835  d :     0.400375
      dxz     :     0.075701
      dyz     :     0.101933
      dx2y2   :     0.066885
      dxy     :     0.082021
      f0      :     0.008974  f :     0.045933
      f+1     :     0.005899
      f-1     :     0.006948
      f+2     :     0.005446
      f-2     :     0.007479
      f+3     :     0.004031
      f-3     :     0.007157
 20 H s       :     0.800757  s :     0.800757
      pz      :     0.014810  p :     0.067227
      px      :     0.036887
      py      :     0.015530
 21 H s       :     0.801460  s :     0.801460
      pz      :     0.013254  p :     0.062858
      px      :     0.018226
      py      :     0.031378
 22 H s       :     0.800900  s :     0.800900
      pz      :     0.021631  p :     0.063565
      px      :     0.021980
      py      :     0.019954
 23 H s       :     0.805162  s :     0.805162
      pz      :     0.020989  p :     0.061322
      px      :     0.025446
      py      :     0.014887
 24 H s       :     0.804102  s :     0.804102
      pz      :     0.014351  p :     0.056164
      px      :     0.030063
      py      :     0.011751
 25 H s       :     0.803636  s :     0.803636
      pz      :     0.017600  p :     0.066646
      px      :     0.019172
      py      :     0.029874
 26 H s       :     0.799820  s :     0.799820
      pz      :     0.020182  p :     0.076842
      px      :     0.035784
      py      :     0.020875
 27 H s       :     0.802451  s :     0.802451
      pz      :     0.018752  p :     0.069766
      px      :     0.016706
      py      :     0.034307
 28 H s       :     0.802647  s :     0.802647
      pz      :     0.025775  p :     0.067849
      px      :     0.018161
      py      :     0.023913
 29 H s       :     0.797948  s :     0.797948
      pz      :     0.014961  p :     0.063481
      px      :     0.030230
      py      :     0.018289
 30 C s       :     2.782242  s :     2.782242
      pz      :     1.014228  p :     3.021113
      px      :     0.981758
      py      :     1.025127
      dz2     :     0.047596  d :     0.420020
      dxz     :     0.072837
      dyz     :     0.102649
      dx2y2   :     0.101653
      dxy     :     0.095285
      f0      :     0.004163  f :     0.047148
      f+1     :     0.005584
      f-1     :     0.006494
      f+2     :     0.005320
      f-2     :     0.006178
      f+3     :     0.008029
      f-3     :     0.011380
 31 C s       :     2.791738  s :     2.791738
      pz      :     1.013965  p :     3.016543
      px      :     0.978008
      py      :     1.024570
      dz2     :     0.048473  d :     0.414863
      dxz     :     0.080630
      dyz     :     0.094827
      dx2y2   :     0.097675
      dxy     :     0.093259
      f0      :     0.003872  f :     0.046439
      f+1     :     0.004770
      f-1     :     0.008216
      f+2     :     0.006255
      f-2     :     0.004266
      f+3     :     0.010147
      f-3     :     0.008913
 32 C s       :     2.776814  s :     2.776814
      pz      :     1.007261  p :     3.025119
      px      :     0.996625
      py      :     1.021232
      dz2     :     0.098063  d :     0.431763
      dxz     :     0.049010
      dyz     :     0.075398
      dx2y2   :     0.110711
      dxy     :     0.098580
      f0      :     0.007303  f :     0.050836
      f+1     :     0.002919
      f-1     :     0.004677
      f+2     :     0.009648
      f-2     :     0.006918
      f+3     :     0.010744
      f-3     :     0.008628
 33 C s       :     2.790076  s :     2.790076
      pz      :     1.021964  p :     3.016658
      px      :     0.999299
      py      :     0.995394
      dz2     :     0.049941  d :     0.403655
      dxz     :     0.074051
      dyz     :     0.101645
      dx2y2   :     0.088558
      dxy     :     0.089461
      f0      :     0.003340  f :     0.043969
      f+1     :     0.007589
      f-1     :     0.006148
      f+2     :     0.004988
      f-2     :     0.005812
      f+3     :     0.009494
      f-3     :     0.006597
 34 C s       :     2.768684  s :     2.768684
      pz      :     1.015014  p :     3.026947
      px      :     0.995879
      py      :     1.016055
      dz2     :     0.095095  d :     0.435484
      dxz     :     0.048773
      dyz     :     0.087036
      dx2y2   :     0.108270
      dxy     :     0.096309
      f0      :     0.006371  f :     0.049550
      f+1     :     0.003001
      f-1     :     0.005324
      f+2     :     0.008793
      f-2     :     0.007438
      f+3     :     0.009363
      f-3     :     0.009260
 35 H s       :     0.798682  s :     0.798682
      pz      :     0.025947  p :     0.063671
      px      :     0.020382
      py      :     0.017343
 36 H s       :     0.799778  s :     0.799778
      pz      :     0.029134  p :     0.062668
      px      :     0.013791
      py      :     0.019743
 37 H s       :     0.805203  s :     0.805203
      pz      :     0.024170  p :     0.063848
      px      :     0.024188
      py      :     0.015490
 38 H s       :     0.798296  s :     0.798296
      pz      :     0.028151  p :     0.059228
      px      :     0.012360
      py      :     0.018717
 39 H s       :     0.794460  s :     0.794460
      pz      :     0.016981  p :     0.062703
      px      :     0.030539
      py      :     0.015183
 40 H s       :     0.797648  s :     0.797648
      pz      :     0.034897  p :     0.061302
      px      :     0.012827
      py      :     0.013578
 41 H s       :     0.801073  s :     0.801073
      pz      :     0.023227  p :     0.058938
      px      :     0.013538
      py      :     0.022173
 42 H s       :     0.805455  s :     0.805455
      pz      :     0.029402  p :     0.068602
      px      :     0.017321
      py      :     0.021879
 43 H s       :     0.803651  s :     0.803651
      pz      :     0.035131  p :     0.063741
      px      :     0.014564
      py      :     0.014047
 44 H s       :     0.800456  s :     0.800456
      pz      :     0.018765  p :     0.067283
      px      :     0.032957
      py      :     0.015562
 45 C s       :     2.754168  s :     2.754168
      pz      :     1.009919  p :     3.023900
      px      :     1.016900
      py      :     0.997081
      dz2     :     0.109852  d :     0.445029
      dxz     :     0.085352
      dyz     :     0.095341
      dx2y2   :     0.109652
      dxy     :     0.044832
      f0      :     0.009389  f :     0.052778
      f+1     :     0.007703
      f-1     :     0.008402
      f+2     :     0.008097
      f-2     :     0.009962
      f+3     :     0.005521
      f-3     :     0.003704
 46 C s       :     2.761111  s :     2.761111
      pz      :     1.007979  p :     3.012877
      px      :     1.014222
      py      :     0.990676
      dz2     :     0.074269  d :     0.451714
      dxz     :     0.099205
      dyz     :     0.108571
      dx2y2   :     0.074622
      dxy     :     0.095047
      f0      :     0.009299  f :     0.053327
      f+1     :     0.007228
      f-1     :     0.007524
      f+2     :     0.007634
      f-2     :     0.007863
      f+3     :     0.008595
      f-3     :     0.005185
 47 C s       :     2.768768  s :     2.768768
      pz      :     1.001684  p :     3.013265
      px      :     1.016683
      py      :     0.994897
      dz2     :     0.083321  d :     0.444225
      dxz     :     0.086915
      dyz     :     0.116248
      dx2y2   :     0.063315
      dxy     :     0.094425
      f0      :     0.009447  f :     0.051868
      f+1     :     0.008376
      f-1     :     0.006126
      f+2     :     0.008037
      f-2     :     0.007434
      f+3     :     0.005630
      f-3     :     0.006818
 48 C s       :     2.766961  s :     2.766961
      pz      :     1.002945  p :     3.018528
      px      :     1.009765
      py      :     1.005818
      dz2     :     0.092021  d :     0.451535
      dxz     :     0.100433
      dyz     :     0.084867
      dx2y2   :     0.071355
      dxy     :     0.102859
      f0      :     0.008502  f :     0.052170
      f+1     :     0.005764
      f-1     :     0.009945
      f+2     :     0.008154
      f-2     :     0.006657
      f+3     :     0.007329
      f-3     :     0.005819
 49 C s       :     2.779221  s :     2.779221
      pz      :     0.993345  p :     3.004183
      px      :     1.003298
      py      :     1.007540
      dz2     :     0.071927  d :     0.437845
      dxz     :     0.092510
      dyz     :     0.109637
      dx2y2   :     0.081266
      dxy     :     0.082506
      f0      :     0.007842  f :     0.049239
      f+1     :     0.005071
      f-1     :     0.008452
      f+2     :     0.005759
      f-2     :     0.008911
      f+3     :     0.004478
      f-3     :     0.008727
 50 H s       :     0.802548  s :     0.802548
      pz      :     0.015031  p :     0.066211
      px      :     0.016859
      py      :     0.034321
 51 H s       :     0.797825  s :     0.797825
      pz      :     0.017820  p :     0.069662
      px      :     0.035959
      py      :     0.015883
 52 H s       :     0.799005  s :     0.799005
      pz      :     0.023096  p :     0.063264
      px      :     0.020953
      py      :     0.019215
 53 H s       :     0.792792  s :     0.792792
      pz      :     0.016838  p :     0.064219
      px      :     0.018522
      py      :     0.028858
 54 H s       :     0.801678  s :     0.801678
      pz      :     0.021633  p :     0.063021
      px      :     0.014239
      py      :     0.027150
 55 H s       :     0.785631  s :     0.785631
      pz      :     0.017919  p :     0.064906
      px      :     0.025882
      py      :     0.021106
 56 H s       :     0.802963  s :     0.802963
      pz      :     0.016249  p :     0.066158
      px      :     0.020399
      py      :     0.029510
 57 H s       :     0.797041  s :     0.797041
      pz      :     0.021852  p :     0.058262
      px      :     0.023702
      py      :     0.012707
 58 H s       :     0.800699  s :     0.800699
      pz      :     0.014449  p :     0.055081
      px      :     0.027844
      py      :     0.012789
 59 H s       :     0.798057  s :     0.798057
      pz      :     0.023529  p :     0.059472
      px      :     0.017262
      py      :     0.018682
 60 C s       :     2.772549  s :     2.772549
      pz      :     1.006688  p :     3.011015
      px      :     0.998592
      py      :     1.005736
      dz2     :     0.049623  d :     0.441946
      dxz     :     0.087173
      dyz     :     0.104578
      dx2y2   :     0.102290
      dxy     :     0.098282
      f0      :     0.003879  f :     0.051107
      f+1     :     0.006881
      f-1     :     0.007608
      f+2     :     0.006797
      f-2     :     0.005231
      f+3     :     0.008732
      f-3     :     0.011978
 61 C s       :     2.754899  s :     2.754899
      pz      :     1.014511  p :     3.024022
      px      :     1.003370
      py      :     1.006142
      dz2     :     0.105572  d :     0.440336
      dxz     :     0.037370
      dyz     :     0.092129
      dx2y2   :     0.118825
      dxy     :     0.086439
      f0      :     0.005154  f :     0.050482
      f+1     :     0.005251
      f-1     :     0.006865
      f+2     :     0.008185
      f-2     :     0.008233
      f+3     :     0.009347
      f-3     :     0.007447
 62 C s       :     2.762518  s :     2.762518
      pz      :     1.012689  p :     3.021024
      px      :     1.012672
      py      :     0.995663
      dz2     :     0.066185  d :     0.436382
      dxz     :     0.086663
      dyz     :     0.098125
      dx2y2   :     0.084761
      dxy     :     0.100648
      f0      :     0.004971  f :     0.051042
      f+1     :     0.008557
      f-1     :     0.006685
      f+2     :     0.005409
      f-2     :     0.007001
      f+3     :     0.011210
      f-3     :     0.007207
 63 C s       :     2.765536  s :     2.765536
      pz      :     1.014341  p :     3.014392
      px      :     0.999919
      py      :     1.000132
      dz2     :     0.103042  d :     0.452610
      dxz     :     0.050857
      dyz     :     0.077345
      dx2y2   :     0.117473
      dxy     :     0.103893
      f0      :     0.007028  f :     0.051783
      f+1     :     0.003669
      f-1     :     0.005056
      f+2     :     0.009480
      f-2     :     0.007902
      f+3     :     0.010011
      f-3     :     0.008636
 64 C s       :     2.779793  s :     2.779793
      pz      :     1.011939  p :     3.016581
      px      :     1.004917
      py      :     0.999725
      dz2     :     0.047618  d :     0.421530
      dxz     :     0.084261
      dyz     :     0.095222
      dx2y2   :     0.107047
      dxy     :     0.087382
      f0      :     0.003843  f :     0.048691
      f+1     :     0.005729
      f-1     :     0.007698
      f+2     :     0.007090
      f-2     :     0.004124
      f+3     :     0.009968
      f-3     :     0.010238
 65 H s       :     0.794064  s :     0.794064
      pz      :     0.028144  p :     0.062823
      px      :     0.014181
      py      :     0.020498
 66 H s       :     0.798440  s :     0.798440
      pz      :     0.021076  p :     0.056260
      px      :     0.021243
      py      :     0.013940
 67 H s       :     0.800178  s :     0.800178
      pz      :     0.016156  p :     0.068388
      px      :     0.036515
      py      :     0.015716
 68 H s       :     0.797445  s :     0.797445
      pz      :     0.035443  p :     0.069420
      px      :     0.017516
      py      :     0.016461
 69 H s       :     0.799872  s :     0.799872
      pz      :     0.027711  p :     0.061843
      px      :     0.016988
      py      :     0.017144
 70 H s       :     0.798527  s :     0.798527
      pz      :     0.020266  p :     0.069260
      px      :     0.021119
      py      :     0.027876
 71 H s       :     0.802378  s :     0.802378
      pz      :     0.035833  p :     0.065569
      px      :     0.014812
      py      :     0.014924
 72 H s       :     0.804145  s :     0.804145
      pz      :     0.015907  p :     0.061834
      px      :     0.030492
      py      :     0.015435
 73 H s       :     0.796664  s :     0.796664
      pz      :     0.025850  p :     0.055831
      px      :     0.011413
      py      :     0.018568
 74 H s       :     0.802120  s :     0.802120
      pz      :     0.022690  p :     0.067123
      px      :     0.028526
      py      :     0.015907
 75 C s       :     2.794757  s :     2.794757
      pz      :     1.011531  p :     3.021795
      px      :     0.988110
      py      :     1.022153
      dz2     :     0.087078  d :     0.392800
      dxz     :     0.102703
      dyz     :     0.056721
      dx2y2   :     0.090841
      dxy     :     0.055457
      f0      :     0.007341  f :     0.043134
      f+1     :     0.006433
      f-1     :     0.007263
      f+2     :     0.004363
      f-2     :     0.006449
      f+3     :     0.004011
      f-3     :     0.007275
 76 C s       :     2.781313  s :     2.781313
      pz      :     1.012284  p :     3.020008
      px      :     0.984828
      py      :     1.022896
      dz2     :     0.115189  d :     0.415959
      dxz     :     0.071160
      dyz     :     0.056226
      dx2y2   :     0.069739
      dxy     :     0.103645
      f0      :     0.006326  f :     0.045965
      f+1     :     0.006213
      f-1     :     0.006880
      f+2     :     0.007572
      f-2     :     0.005997
      f+3     :     0.007795
      f-3     :     0.005182
 77 C s       :     2.747284  s :     2.747284
      pz      :     1.020630  p :     3.036859
      px      :     0.996291
      py      :     1.019938
      dz2     :     0.083689  d :     0.451963
      dxz     :     0.115030
      dyz     :     0.074336
      dx2y2   :     0.096302
      dxy     :     0.082606
      f0      :     0.008948  f :     0.051966
      f+1     :     0.007572
      f-1     :     0.005102
      f+2     :     0.007434
      f-2     :     0.008375
      f+3     :     0.007528
      f-3     :     0.007007
 78 C s       :     2.787142  s :     2.787142
      pz      :     0.994166  p :     3.006007
      px      :     1.007874
      py      :     1.003967
      dz2     :     0.116123  d :     0.441939
      dxz     :     0.072273
      dyz     :     0.046237
      dx2y2   :     0.091008
      dxy     :     0.116297
      f0      :     0.005714  f :     0.047762
      f+1     :     0.007162
      f-1     :     0.003971
      f+2     :     0.005706
      f-2     :     0.009292
      f+3     :     0.008704
      f-3     :     0.007213
 79 C s       :     2.796580  s :     2.796580
      pz      :     1.008810  p :     3.021454
      px      :     1.000820
      py      :     1.011824
      dz2     :     0.089003  d :     0.415768
      dxz     :     0.057028
      dyz     :     0.109206
      dx2y2   :     0.100805
      dxy     :     0.059726
      f0      :     0.007739  f :     0.045586
      f+1     :     0.008636
      f-1     :     0.005540
      f+2     :     0.005900
      f-2     :     0.006038
      f+3     :     0.004695
      f-3     :     0.007038
 80 H s       :     0.806223  s :     0.806223
      pz      :     0.024901  p :     0.063048
      px      :     0.021262
      py      :     0.016885
 81 H s       :     0.804293  s :     0.804293
      pz      :     0.015119  p :     0.068052
      px      :     0.015089
      py      :     0.037844
 82 H s       :     0.800130  s :     0.800130
      pz      :     0.014435  p :     0.062942
      px      :     0.022694
      py      :     0.025812
 83 H s       :     0.802019  s :     0.802019
      pz      :     0.033605  p :     0.062024
      px      :     0.014031
      py      :     0.014388
 84 H s       :     0.796622  s :     0.796622
      pz      :     0.022604  p :     0.068385
      px      :     0.027988
      py      :     0.017793
 85 H s       :     0.794403  s :     0.794403
      pz      :     0.018285  p :     0.071459
      px      :     0.018832
      py      :     0.034342
 86 H s       :     0.803789  s :     0.803789
      pz      :     0.031270  p :     0.052418
      px      :     0.010290
      py      :     0.010858
 87 H s       :     0.802138  s :     0.802138
      pz      :     0.013071  p :     0.058269
      px      :     0.016632
      py      :     0.028566
 88 H s       :     0.794435  s :     0.794435
      pz      :     0.020927  p :     0.061773
      px      :     0.011552
      py      :     0.029294
 89 H s       :     0.801130  s :     0.801130
      pz      :     0.013264  p :     0.059492
      px      :     0.032891
      py      :     0.013337


                      *****************************
                      * 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      6.1835     6.0000    -0.1835     3.9788     3.6594     0.3194
  1 C      6.2105     6.0000    -0.2105     3.9848     3.6659     0.3189
  2 C      6.2508     6.0000    -0.2508     3.9834     3.6613     0.3221
  3 C      6.1961     6.0000    -0.1961     3.9597     3.6400     0.3197
  4 C      6.2565     6.0000    -0.2565     4.0131     3.6890     0.3241
  5 H      0.8934     1.0000     0.1066     0.9861     0.9306     0.0555
  6 H      0.8885     1.0000     0.1115     0.9900     0.9402     0.0498
  7 H      0.8969     1.0000     0.1031     0.9821     0.9282     0.0539
  8 H      0.8868     1.0000     0.1132     0.9832     0.9344     0.0489
  9 H      0.8903     1.0000     0.1097     0.9733     0.9205     0.0528
 10 H      0.8803     1.0000     0.1197     0.9729     0.9214     0.0515
 11 H      0.8672     1.0000     0.1328     0.9689     0.9224     0.0465
 12 H      0.9077     1.0000     0.0923     0.9820     0.9319     0.0502
 13 H      0.8969     1.0000     0.1031     0.9880     0.9340     0.0540
 14 H      0.8869     1.0000     0.1131     0.9748     0.9236     0.0512
 15 C      6.2447     6.0000    -0.2447     4.0017     3.6827     0.3191
 16 C      6.2341     6.0000    -0.2341     3.9685     3.6489     0.3196
 17 C      6.2384     6.0000    -0.2384     3.9838     3.6663     0.3176
 18 C      6.2249     6.0000    -0.2249     3.9917     3.6767     0.3150
 19 C      6.1818     6.0000    -0.1818     3.9776     3.6630     0.3146
 20 H      0.8791     1.0000     0.1209     0.9691     0.9182     0.0508
 21 H      0.8872     1.0000     0.1128     0.9737     0.9225     0.0512
 22 H      0.8856     1.0000     0.1144     0.9720     0.9203     0.0517
 23 H      0.8805     1.0000     0.1195     0.9726     0.9204     0.0522
 24 H      0.8880     1.0000     0.1120     0.9729     0.9186     0.0542
 25 H      0.8909     1.0000     0.1091     0.9752     0.9238     0.0515
 26 H      0.8889     1.0000     0.1111     0.9777     0.9294     0.0482
 27 H      0.8821     1.0000     0.1179     0.9838     0.9339     0.0499
 28 H      0.8828     1.0000     0.1172     0.9798     0.9313     0.0485
 29 H      0.9103     1.0000     0.0897     0.9964     0.9426     0.0539
 30 C      6.1803     6.0000    -0.1803     3.9620     3.6468     0.3153
 31 C      6.2471     6.0000    -0.2471     3.9845     3.6600     0.3245
 32 C      6.1850     6.0000    -0.1850     3.9760     3.6636     0.3124
 33 C      6.2429     6.0000    -0.2429     3.9899     3.6687     0.3212
 34 C      6.2249     6.0000    -0.2249     3.9889     3.6766     0.3123
 35 H      0.9220     1.0000     0.0780     1.0003     0.9462     0.0541
 36 H      0.8879     1.0000     0.1121     0.9790     0.9270     0.0520
 37 H      0.8854     1.0000     0.1146     0.9772     0.9263     0.0509
 38 H      0.8921     1.0000     0.1079     0.9765     0.9223     0.0542
 39 H      0.8863     1.0000     0.1137     0.9787     0.9273     0.0514
 40 H      0.8965     1.0000     0.1035     0.9790     0.9269     0.0521
 41 H      0.8937     1.0000     0.1063     0.9772     0.9228     0.0544
 42 H      0.8808     1.0000     0.1192     0.9765     0.9272     0.0493
 43 H      0.8871     1.0000     0.1129     0.9739     0.9231     0.0508
 44 H      0.8899     1.0000     0.1101     0.9760     0.9253     0.0507
 45 C      6.2245     6.0000    -0.2245     4.0099     3.7032     0.3067
 46 C      6.1799     6.0000    -0.1799     4.0053     3.6954     0.3099
 47 C      6.1985     6.0000    -0.1985     3.9742     3.6604     0.3138
 48 C      6.2221     6.0000    -0.2221     3.9865     3.6734     0.3131
 49 C      6.2330     6.0000    -0.2330     4.0164     3.6969     0.3194
 50 H      0.8882     1.0000     0.1118     0.9764     0.9270     0.0494
 51 H      0.8938     1.0000     0.1062     0.9772     0.9278     0.0494
 52 H      0.9041     1.0000     0.0959     0.9825     0.9311     0.0514
 53 H      0.8959     1.0000     0.1041     0.9814     0.9302     0.0513
 54 H      0.8852     1.0000     0.1148     0.9806     0.9308     0.0498
 55 H      0.9082     1.0000     0.0918     0.9853     0.9327     0.0526
 56 H      0.8978     1.0000     0.1022     0.9786     0.9282     0.0504
 57 H      0.8908     1.0000     0.1092     0.9763     0.9230     0.0533
 58 H      0.8886     1.0000     0.1114     0.9755     0.9209     0.0546
 59 H      0.8886     1.0000     0.1114     0.9751     0.9220     0.0531
 60 C      6.1932     6.0000    -0.1932     4.0014     3.6884     0.3130
 61 C      6.1960     6.0000    -0.1960     3.9990     3.6947     0.3044
 62 C      6.2282     6.0000    -0.2282     3.9831     3.6722     0.3109
 63 C      6.2279     6.0000    -0.2279     3.9500     3.6366     0.3134
 64 C      6.2282     6.0000    -0.2282     4.0006     3.6841     0.3165
 65 H      0.8975     1.0000     0.1025     0.9822     0.9300     0.0522
 66 H      0.8864     1.0000     0.1136     0.9744     0.9218     0.0527
 67 H      0.8917     1.0000     0.1083     0.9818     0.9328     0.0489
 68 H      0.8962     1.0000     0.1038     0.9845     0.9345     0.0500
 69 H      0.8922     1.0000     0.1078     0.9756     0.9235     0.0521
 70 H      0.8920     1.0000     0.1080     0.9802     0.9304     0.0498
 71 H      0.8942     1.0000     0.1058     0.9738     0.9225     0.0513
 72 H      0.8973     1.0000     0.1027     0.9755     0.9230     0.0525
 73 H      0.8969     1.0000     0.1031     0.9769     0.9219     0.0550
 74 H      0.8822     1.0000     0.1178     0.9771     0.9278     0.0493
 75 C      6.2177     6.0000    -0.2177     3.9973     3.6754     0.3220
 76 C      6.2432     6.0000    -0.2432     3.9983     3.6786     0.3197
 77 C      6.2063     6.0000    -0.2063     4.0019     3.6998     0.3021
 78 C      6.2545     6.0000    -0.2545     4.0094     3.6839     0.3255
 79 C      6.1677     6.0000    -0.1677     3.9330     3.6118     0.3212
 80 H      0.8856     1.0000     0.1144     0.9776     0.9266     0.0510
 81 H      0.8941     1.0000     0.1059     0.9818     0.9307     0.0511
 82 H      0.8897     1.0000     0.1103     0.9732     0.9208     0.0524
 83 H      0.8819     1.0000     0.1181     0.9739     0.9218     0.0522
 84 H      0.8864     1.0000     0.1136     0.9727     0.9232     0.0495
 85 H      0.8886     1.0000     0.1114     0.9771     0.9277     0.0494
 86 H      0.8880     1.0000     0.1120     0.9692     0.9122     0.0571
 87 H      0.8838     1.0000     0.1162     0.9696     0.9155     0.0541
 88 H      0.9301     1.0000     0.0699     1.0091     0.9518     0.0573
 89 H      0.8899     1.0000     0.1101     0.9794     0.9259     0.0534

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9072 B(  0-C ,  4-C ) :   0.9274 B(  0-C ,  5-H ) :   0.9320 
B(  0-C ,  6-H ) :   0.9434 B(  1-C ,  2-C ) :   0.9211 B(  1-C ,  7-H ) :   0.9359 
B(  1-C ,  8-H ) :   0.9355 B(  2-C ,  3-C ) :   0.8994 B(  2-C ,  9-H ) :   0.9452 
B(  2-C , 10-H ) :   0.9307 B(  3-C ,  4-C ) :   0.9031 B(  3-C , 11-H ) :   0.9413 
B(  3-C , 12-H ) :   0.9306 B(  4-C , 13-H ) :   0.9392 B(  4-C , 14-H ) :   0.9375 
B( 15-C , 16-C ) :   0.9157 B( 15-C , 19-C ) :   0.9142 B( 15-C , 20-H ) :   0.9459 
B( 15-C , 21-H ) :   0.9299 B( 16-C , 17-C ) :   0.9107 B( 16-C , 22-H ) :   0.9351 
B( 16-C , 23-H ) :   0.9363 B( 17-C , 18-C ) :   0.9143 B( 17-C , 24-H ) :   0.9312 
B( 17-C , 25-H ) :   0.9421 B( 18-C , 19-C ) :   0.9111 B( 18-C , 26-H ) :   0.9470 
B( 18-C , 27-H ) :   0.9422 B( 19-C , 28-H ) :   0.9348 B( 19-C , 29-H ) :   0.9396 
B( 30-C , 31-C ) :   0.9012 B( 30-C , 34-C ) :   0.9212 B( 30-C , 35-H ) :   0.9401 
B( 30-C , 36-H ) :   0.9332 B( 31-C , 32-C ) :   0.9132 B( 31-C , 37-H ) :   0.9365 
B( 31-C , 38-H ) :   0.9357 B( 32-C , 33-C ) :   0.9266 B( 32-C , 39-H ) :   0.9282 
B( 32-C , 40-H ) :   0.9420 B( 33-C , 34-C ) :   0.9122 B( 33-C , 41-H ) :   0.9302 
B( 33-C , 42-H ) :   0.9410 B( 34-C , 43-H ) :   0.9379 B( 34-C , 44-H ) :   0.9383 
B( 45-C , 46-C ) :   0.9312 B( 45-C , 49-C ) :   0.9240 B( 45-C , 50-H ) :   0.9408 
B( 45-C , 51-H ) :   0.9407 B( 46-C , 47-C ) :   0.9313 B( 46-C , 52-H ) :   0.9296 
B( 46-C , 53-H ) :   0.9366 B( 47-C , 48-C ) :   0.9036 B( 47-C , 54-H ) :   0.9291 
B( 47-C , 55-H ) :   0.9372 B( 48-C , 49-C ) :   0.9432 B( 48-C , 56-H ) :   0.9311 
B( 48-C , 57-H ) :   0.9261 B( 49-C , 58-H ) :   0.9253 B( 49-C , 59-H ) :   0.9351 
B( 60-C , 61-C ) :   0.9317 B( 60-C , 64-C ) :   0.9384 B( 60-C , 65-H ) :   0.9313 
B( 60-C , 66-H ) :   0.9261 B( 61-C , 62-C ) :   0.9177 B( 61-C , 67-H ) :   0.9389 
B( 61-C , 68-H ) :   0.9425 B( 62-C , 63-C ) :   0.9041 B( 62-C , 69-H ) :   0.9377 
B( 62-C , 70-H ) :   0.9443 B( 63-C , 64-C ) :   0.9111 B( 63-C , 71-H ) :   0.9411 
B( 63-C , 72-H ) :   0.9423 B( 64-C , 73-H ) :   0.9271 B( 64-C , 74-H ) :   0.9365 
B( 75-C , 76-C ) :   0.9178 B( 75-C , 79-C ) :   0.9144 B( 75-C , 80-H ) :   0.9287 
B( 75-C , 81-H ) :   0.9431 B( 76-C , 77-C ) :   0.9241 B( 76-C , 82-H ) :   0.9403 
B( 76-C , 83-H ) :   0.9314 B( 77-C , 78-C ) :   0.9337 B( 77-C , 84-H ) :   0.9416 
B( 77-C , 85-H ) :   0.9387 B( 78-C , 79-C ) :   0.9144 B( 78-C , 86-H ) :   0.9243 
B( 78-C , 87-H ) :   0.9323 B( 79-C , 88-H ) :   0.9293 B( 79-C , 89-H ) :   0.9304 



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

Total time                : 1724.581 sec
Integral trafo            :   17.577 sec (  1.0%)
FC preparation            :   44.665 sec (  2.6%)
I/O of integrals          :    0.607 sec (  0.0%)
K(i,j) Operators          :  101.529 sec (  5.9%)
T(i,j) pair energies      :    8.797 sec (  0.5%)
V-calculation             :    0.123 sec (  0.0%)
V**(-1/2)                 :    0.896 sec (  0.1%)
Gamma(ia|P)               :   92.938 sec (  5.4%)
Gamma-Trafo               :    6.730 sec (  0.4%)
D(virtual)                :    2.785 sec (  0.2%)
D(internal)               :  229.765 sec ( 13.3%)
W(virtual)                :    5.572 sec (  0.3%)
W(internal)               :  526.647 sec ( 30.5%)
L(virtual)                :   79.928 sec (  4.6%)
L(internal)               :    3.326 sec (  0.2%)
G(D)                      :   20.734 sec (  1.2%)
G(Z)                      :   21.577 sec (  1.3%)
Z-Vector Solution         :   52.587 sec (  3.0%)
3-Index Derivative        :  110.534 sec (  6.4%)
2-Index Derivative        :    1.206 sec (  0.1%)
Separable Gradient (RIJ)  :   21.892 sec (  1.3%)
Separable Gradient (COSX) :  164.618 sec (  9.5%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.261485549 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.06024015   0.00596042  -0.00791127
  1:   0.05115820   0.01256490   0.00076806
  2:   0.01993914  -0.00241092   0.01913250
  3:  -0.01983780   0.03494563  -0.00320394
  4:   0.02506960  -0.02764424  -0.01213100
  5:   0.01638313  -0.00572102   0.02453295
  6:   0.01359889   0.00436767   0.00881271
  7:  -0.01194082  -0.00388481  -0.00527698
  8:  -0.03084486   0.01254410  -0.00909505
  9:  -0.00889299  -0.00662139  -0.00933253
 10:   0.00540123   0.01026232  -0.00898252
 11:   0.01660051  -0.02188473  -0.00498315
 12:  -0.00499896  -0.01089803  -0.00321842
 13:  -0.01319587   0.00257096   0.00676961
 14:   0.00310344  -0.00058220   0.00669152
 15:  -0.00612730  -0.02444812  -0.01000344
 16:   0.00352691  -0.01300600  -0.02347527
 17:   0.01531557   0.00780497  -0.01680390
 18:  -0.01844077  -0.00258415  -0.00148488
 19:  -0.00164922   0.04296194  -0.02405747
 20:  -0.00393767  -0.00530618  -0.00566592
 21:  -0.00127977   0.00817276  -0.00404920
 22:  -0.00715317  -0.00578381   0.00889457
 23:   0.00764995  -0.00043514   0.01746863
 24:  -0.02816293  -0.00479547   0.01782425
 25:  -0.00095160   0.00972504   0.00816685
 26:   0.04429919  -0.01844002   0.01183449
 27:  -0.01556310   0.01059009   0.00603223
 28:   0.00213063   0.00147889   0.01059842
 29:   0.00994683  -0.00634146   0.00518615
 30:   0.01721225  -0.04124700  -0.00663446
 31:  -0.01906438  -0.04222286  -0.01271400
 32:  -0.00437372   0.01666748  -0.00580845
 33:   0.01213168   0.02617325   0.04766394
 34:   0.00054695   0.03992712  -0.00586967
 35:   0.00881846  -0.00006294   0.00773422
 36:   0.01000540  -0.00559442  -0.01401666
 37:  -0.01211893  -0.00398934  -0.00136569
 38:  -0.00689894  -0.00218499   0.02831635
 39:  -0.01148725   0.01827076  -0.01508359
 40:   0.01452251   0.00157822   0.01445716
 41:  -0.00166510  -0.01259217  -0.02007620
 42:  -0.01138730   0.00307770  -0.00545503
 43:   0.01191645   0.00203388  -0.00325063
 44:  -0.00763842   0.00060797  -0.00772838
 45:  -0.01657288  -0.00853516   0.01582979
 46:   0.00941621  -0.00677674  -0.03095552
 47:   0.01914757   0.01476937   0.00518631
 48:   0.01737444  -0.01848527   0.01878854
 49:  -0.03879119   0.01816477   0.05433496
 50:   0.00518704   0.00471203   0.00722730
 51:  -0.02215835   0.00234401  -0.00167744
 52:  -0.00260448   0.01471879  -0.00239995
 53:   0.00578666  -0.01641228  -0.02038688
 54:   0.01247112   0.01494183  -0.00001214
 55:   0.01754522  -0.01219040  -0.01453194
 56:  -0.01061147  -0.00368519   0.00465138
 57:  -0.02054596   0.00378490  -0.01693351
 58:   0.03198759   0.00970743  -0.00946480
 59:  -0.00875702  -0.01595416  -0.00993636
 60:  -0.00582146   0.03153349  -0.00840563
 61:  -0.00187907  -0.02735415   0.00212844
 62:  -0.00886354  -0.01439538   0.02273520
 63:   0.04520823   0.00586803   0.02117881
 64:  -0.00991170   0.01141067   0.05802617
 65:  -0.01642039   0.00189407   0.00871378
 66:   0.02497398  -0.00394618  -0.01954447
 67:  -0.01720718  -0.00480596   0.00164346
 68:   0.00523402   0.00099410  -0.02058113
 69:  -0.00947413   0.00865497  -0.01448935
 70:  -0.00606281  -0.01239006  -0.01976882
 71:   0.00112975   0.00576181   0.00410938
 72:  -0.01021857   0.00017999   0.00050553
 73:   0.01419291  -0.01613799  -0.02817355
 74:  -0.00486191   0.01276480  -0.00920631
 75:  -0.02207707  -0.01060591   0.01267675
 76:   0.00620692   0.02901843  -0.03755530
 77:  -0.00647586  -0.02107938   0.01092454
 78:   0.04106010  -0.02631831   0.06815674
 79:   0.02010899   0.02699849  -0.00636911
 80:  -0.01228533   0.00574379   0.00488750
 81:   0.00740362   0.00662727  -0.00960765
 82:   0.01535017   0.00134291   0.00019719
 83:   0.00033863  -0.00986665   0.01721215
 84:  -0.00695766   0.01604283   0.01255711
 85:  -0.00496641  -0.02416312  -0.02245379
 86:  -0.00205307   0.00954206  -0.04175002
 87:  -0.01692061   0.02217416  -0.01230072
 88:   0.00351935  -0.03408544  -0.01424949
 89:  -0.02261253   0.00387730   0.01554830

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.289328
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1571.0 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.261485549483
-------------------------   --------------------


                            ***************************************
                            *     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  = (43.262975, 39.428230 32.543951)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.35788       0.11591       0.42648
Nuclear contribution   :     -0.29724      -0.16067      -0.38560
                        -----------------------------------------
Total Dipole Moment    :      0.06065      -0.04476       0.04088
                        -----------------------------------------
Magnitude (a.u.)       :      0.08575
Magnitude (Debye)      :      0.21796



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002421     0.002048     0.001976 
Rotational constants in MHz :    72.586937    61.387013    59.250816 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.017461     0.082685    -0.014531 
x,y,z [Debye]:     0.044381     0.210169    -0.036936 

 

                         *** 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  = (43.262975, 39.428230 32.543951)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.35705       0.11482       0.42478
Nuclear contribution   :     -0.29724      -0.16067      -0.38560
                        -----------------------------------------
Total Dipole Moment    :      0.05982      -0.04585       0.03918
                        -----------------------------------------
Magnitude (a.u.)       :      0.08494
Magnitude (Debye)      :      0.21590



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002421     0.002048     0.001976 
Rotational constants in MHz :    72.586937    61.387013    59.250816 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.019013     0.081702    -0.013356 
x,y,z [Debye]:     0.048327     0.207670    -0.033948 

 

                           *** 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  = (43.262975, 39.428230 32.543951)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.33487       0.09783       0.38808
Nuclear contribution   :     -0.29724      -0.16067      -0.38560
                        -----------------------------------------
Total Dipole Moment    :      0.03763      -0.06283       0.00248
                        -----------------------------------------
Magnitude (a.u.)       :      0.07328
Magnitude (Debye)      :      0.18628



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002421     0.002048     0.001976 
Rotational constants in MHz :    72.586937    61.387013    59.250816 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.047669     0.054643     0.010602 
x,y,z [Debye]:     0.121166     0.138893     0.026948 

 

Timings for individual modules:

Sum of individual times         ...     1960.051 sec (=  32.668 min)
GTO integral calculation        ...        5.209 sec (=   0.087 min)   0.3 %
SCF iterations                  ...      226.866 sec (=   3.781 min)  11.6 %
MP2 module                      ...     1727.976 sec (=  28.800 min)  88.2 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 32 minutes 46 seconds 49 msec
