
                                 *****************
                                 * O   R   C   A *
                                 *****************

                                            #,                                       
                                            ###                                      
                                            ####                                     
                                            #####                                    
                                            ######                                   
                                           ########,                                 
                                     ,,################,,,,,                         
                               ,,#################################,,                 
                          ,,##########################################,,             
                       ,#########################################, ''#####,          
                    ,#############################################,,   '####,        
                  ,##################################################,,,,####,       
                ,###########''''           ''''###############################       
              ,#####''   ,,,,##########,,,,          '''####'''          '####       
            ,##' ,,,,###########################,,,                        '##       
           ' ,,###''''                  '''############,,,                           
         ,,##''                                '''############,,,,        ,,,,,,###''
      ,#''                                            '''#######################'''  
     '                                                          ''''####''''         
             ,#######,   #######,   ,#######,      ##                                
            ,#'     '#,  ##    ##  ,#'     '#,    #''#        ######   ,####,        
            ##       ##  ##   ,#'  ##            #'  '#       #        #'  '#        
            ##       ##  #######   ##           ,######,      #####,   #    #        
            '#,     ,#'  ##    ##  '#,     ,#' ,#      #,         ##   #,  ,#        
             '#######'   ##     ##  '#######'  #'      '#     #####' # '####'        



                  #######################################################
                  #                        -***-                        #
                  #          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  17.75  22.06  15.77  #1
| 14>   C  18.43  21.07  14.74  #2
| 15>   C  19.37  20.13  15.55  #3
| 16>   C  19.16  20.47  16.99  #4
| 17>   C  18.44  21.83  17.11  #5
| 18>   H  16.69  21.93  15.73  #6
| 19>   H  17.95  23.08  15.5  #7
| 20>   H  18.97  21.67  13.96  #8
| 21>   H  17.64  20.52  14.21  #9
| 22>   H  20.4  20.33  15.17  #10
| 23>   H  19.18  19.07  15.46  #11
| 24>   H  20.07  20.43  17.63  #12
| 25>   H  18.48  19.78  17.52  #13
| 26>   H  19.16  22.59  17.23  #14
| 27>   H  17.85  21.95  18.03  #15
| 28>   C  20.93  14.15  12.47  #16
| 29>   C  21.82  14.05  13.73  #17
| 30>   C  21.1  14.62  14.9  #18
| 31>   C  19.86  15.4  14.23  #19
| 32>   C  19.71  14.98  12.78  #20
| 33>   H  20.62  13.16  12.05  #21
| 34>   H  21.61  14.75  11.78  #22
| 35>   H  22.79  14.6  13.58  #23
| 36>   H  22.1  12.99  13.85  #24
| 37>   H  21.77  15.21  15.45  #25
| 38>   H  20.82  13.72  15.46  #26
| 39>   H  20.03  16.48  14.32  #27
| 40>   H  18.91  15.25  14.76  #28
| 41>   H  19.67  15.8  12.14  #29
| 42>   H  18.73  14.43  12.54  #30
| 43>   C  23  18.57  15.77  #31
| 44>   C  24.14  18.47  14.71  #32
| 45>   C  25.37  19.08  15.43  #33
| 46>   C  24.92  19.59  16.83  #34
| 47>   C  23.57  18.93  17.12  #35
| 48>   H  22.57  17.61  15.81  #36
| 49>   H  22.14  19.24  15.44  #37
| 50>   H  23.8  18.92  13.71  #38
| 51>   H  24.4  17.46  14.62  #39
| 52>   H  25.57  19.93  14.81  #40
| 53>   H  26.27  18.44  15.54  #41
| 54>   H  24.82  20.66  16.77  #42
| 55>   H  25.68  19.39  17.6  #43
| 56>   H  22.86  19.65  17.57  #44
| 57>   H  23.7  18.12  17.86  #45
| 58>   C  21.3  20.2  10.83  #46
| 59>   C  19.92  19.82  11.43  #47
| 60>   C  20.13  18.41  12.12  #48
| 61>   C  21.63  18.08  11.98  #49
| 62>   C  22.41  19.13  11.23  #50
| 63>   H  21.76  21.19  11.17  #51
| 64>   H  21.24  20.32  9.73  #52
| 65>   H  19.2  19.81  10.68  #53
| 66>   H  19.58  20.54  12.2  #54
| 67>   H  19.54  17.7  11.65  #55
| 68>   H  19.87  18.38  13.19  #56
| 69>   H  21.87  17.1  11.67  #57
| 70>   H  22.07  18.04  13.01  #58
| 71>   H  22.88  18.76  10.35  #59
| 72>   H  23.16  19.68  11.85  #60
| 73>   C  16.21  10.74  15.06  #61
| 74>   C  17.35  10.51  16.07  #62
| 75>   C  18.62  11.13  15.48  #63
| 76>   C  18.29  11.8  14.19  #64
| 77>   C  16.81  11.61  13.92  #65
| 78>   H  15.4  11.23  15.66  #66
| 79>   H  15.87  9.71  14.69  #67
| 80>   H  17.43  9.43  16.12  #68
| 81>   H  17.15  10.92  17.07  #69
| 82>   H  19.41  10.37  15.48  #70
| 83>   H  19.01  11.89  16.08  #71
| 84>   H  18.87  11.5  13.25  #72
| 85>   H  18.47  12.86  14.2  #73
| 86>   H  16.74  11.12  12.96  #74
| 87>   H  16.28  12.55  13.99  #75
| 88>   C  24.38  10.96  10.31  #76
| 89>   C  24.78  11.64  9.01  #77
| 90>   C  24.24  13.05  9.09  #78
| 91>   C  23.12  13.08  10.19  #79
| 92>   C  23.09  11.67  10.82  #80
| 93>   H  25.19  11.01  11.03  #81
| 94>   H  24.16  9.9  10.28  #82
| 95>   H  24.25  11.1  8.18  #83
| 96>   H  25.85  11.55  8.77  #84
| 97>   H  23.8  13.47  8.18  #85
| 98>   H  25.08  13.77  9.34  #86
| 99>   H  22.13  13.42  9.85  #87
|100>   H  23.55  13.68  10.99  #88
|101>   H  22.21  11.17  10.44  #89
|102>   H  22.98  11.67  11.92  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     17.750000   22.060000   15.770000
  C     18.430000   21.070000   14.740000
  C     19.370000   20.130000   15.550000
  C     19.160000   20.470000   16.990000
  C     18.440000   21.830000   17.110000
  H     16.690000   21.930000   15.730000
  H     17.950000   23.080000   15.500000
  H     18.970000   21.670000   13.960000
  H     17.640000   20.520000   14.210000
  H     20.400000   20.330000   15.170000
  H     19.180000   19.070000   15.460000
  H     20.070000   20.430000   17.630000
  H     18.480000   19.780000   17.520000
  H     19.160000   22.590000   17.230000
  H     17.850000   21.950000   18.030000
  C     20.930000   14.150000   12.470000
  C     21.820000   14.050000   13.730000
  C     21.100000   14.620000   14.900000
  C     19.860000   15.400000   14.230000
  C     19.710000   14.980000   12.780000
  H     20.620000   13.160000   12.050000
  H     21.610000   14.750000   11.780000
  H     22.790000   14.600000   13.580000
  H     22.100000   12.990000   13.850000
  H     21.770000   15.210000   15.450000
  H     20.820000   13.720000   15.460000
  H     20.030000   16.480000   14.320000
  H     18.910000   15.250000   14.760000
  H     19.670000   15.800000   12.140000
  H     18.730000   14.430000   12.540000
  C     23.000000   18.570000   15.770000
  C     24.140000   18.470000   14.710000
  C     25.370000   19.080000   15.430000
  C     24.920000   19.590000   16.830000
  C     23.570000   18.930000   17.120000
  H     22.570000   17.610000   15.810000
  H     22.140000   19.240000   15.440000
  H     23.800000   18.920000   13.710000
  H     24.400000   17.460000   14.620000
  H     25.570000   19.930000   14.810000
  H     26.270000   18.440000   15.540000
  H     24.820000   20.660000   16.770000
  H     25.680000   19.390000   17.600000
  H     22.860000   19.650000   17.570000
  H     23.700000   18.120000   17.860000
  C     21.300000   20.200000   10.830000
  C     19.920000   19.820000   11.430000
  C     20.130000   18.410000   12.120000
  C     21.630000   18.080000   11.980000
  C     22.410000   19.130000   11.230000
  H     21.760000   21.190000   11.170000
  H     21.240000   20.320000    9.730000
  H     19.200000   19.810000   10.680000
  H     19.580000   20.540000   12.200000
  H     19.540000   17.700000   11.650000
  H     19.870000   18.380000   13.190000
  H     21.870000   17.100000   11.670000
  H     22.070000   18.040000   13.010000
  H     22.880000   18.760000   10.350000
  H     23.160000   19.680000   11.850000
  C     16.210000   10.740000   15.060000
  C     17.350000   10.510000   16.070000
  C     18.620000   11.130000   15.480000
  C     18.290000   11.800000   14.190000
  C     16.810000   11.610000   13.920000
  H     15.400000   11.230000   15.660000
  H     15.870000    9.710000   14.690000
  H     17.430000    9.430000   16.120000
  H     17.150000   10.920000   17.070000
  H     19.410000   10.370000   15.480000
  H     19.010000   11.890000   16.080000
  H     18.870000   11.500000   13.250000
  H     18.470000   12.860000   14.200000
  H     16.740000   11.120000   12.960000
  H     16.280000   12.550000   13.990000
  C     24.380000   10.960000   10.310000
  C     24.780000   11.640000    9.010000
  C     24.240000   13.050000    9.090000
  C     23.120000   13.080000   10.190000
  C     23.090000   11.670000   10.820000
  H     25.190000   11.010000   11.030000
  H     24.160000    9.900000   10.280000
  H     24.250000   11.100000    8.180000
  H     25.850000   11.550000    8.770000
  H     23.800000   13.470000    8.180000
  H     25.080000   13.770000    9.340000
  H     22.130000   13.420000    9.850000
  H     23.550000   13.680000   10.990000
  H     22.210000   11.170000   10.440000
  H     22.980000   11.670000   11.920000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   33.542639   41.687359   29.800981
   1 C     6.0000    0    12.011   34.827653   39.816530   27.854563
   2 C     6.0000    0    12.011   36.603995   38.040187   29.385241
   3 C     6.0000    0    12.011   36.207153   38.682694   32.106447
   4 C     6.0000    0    12.011   34.846550   41.252722   32.333214
   5 H     1.0000    0     1.008   31.539529   41.441694   29.725392
   6 H     1.0000    0     1.008   33.920584   43.614879   29.290755
   7 H     1.0000    0     1.008   35.848105   40.950365   26.380577
   8 H     1.0000    0     1.008   33.334769   38.777180   26.853008
   9 H     1.0000    0     1.008   38.550413   38.418132   28.667145
  10 H     1.0000    0     1.008   36.244947   36.037077   29.215166
  11 H     1.0000    0     1.008   37.926804   38.607105   33.315872
  12 H     1.0000    0     1.008   34.922139   37.378783   33.108002
  13 H     1.0000    0     1.008   36.207153   42.688913   32.559981
  14 H     1.0000    0     1.008   33.731611   41.479489   34.071762
  15 C     6.0000    0    12.011   39.551968   26.739625   23.564885
  16 C     6.0000    0    12.011   41.233824   26.550652   25.945940
  17 C     6.0000    0    12.011   39.873221   27.627796   28.156919
  18 C     6.0000    0    12.011   37.529961   29.101782   26.890803
  19 C     6.0000    0    12.011   37.246502   28.308097   24.150700
  20 H     1.0000    0     1.008   38.966153   24.868796   22.771200
  21 H     1.0000    0     1.008   40.836982   27.873460   22.260974
  22 H     1.0000    0     1.008   43.066859   27.590002   25.662481
  23 H     1.0000    0     1.008   41.762948   24.547542   26.172707
  24 H     1.0000    0     1.008   41.139338   28.742734   29.196269
  25 H     1.0000    0     1.008   39.344098   25.927043   29.215166
  26 H     1.0000    0     1.008   37.851214   31.142687   27.060878
  27 H     1.0000    0     1.008   35.734721   28.818324   27.892358
  28 H     1.0000    0     1.008   37.170913   29.857673   22.941275
  29 H     1.0000    0     1.008   35.394570   27.268748   23.697166
  30 C     6.0000    0    12.011   43.463701   35.092214   29.800981
  31 C     6.0000    0    12.011   45.617989   34.903242   27.797871
  32 C     6.0000    0    12.011   47.942352   36.055975   29.158474
  33 C     6.0000    0    12.011   47.091975   37.019735   31.804091
  34 C     6.0000    0    12.011   44.540845   35.772516   32.352111
  35 H     1.0000    0     1.008   42.651119   33.278077   29.876570
  36 H     1.0000    0     1.008   41.838537   36.358331   29.177372
  37 H     1.0000    0     1.008   44.975482   35.753618   25.908145
  38 H     1.0000    0     1.008   46.109318   32.994618   27.627796
  39 H     1.0000    0     1.008   48.320297   37.662242   27.986844
  40 H     1.0000    0     1.008   49.643106   34.846550   29.366344
  41 H     1.0000    0     1.008   46.903003   39.041742   31.690707
  42 H     1.0000    0     1.008   48.528167   36.641790   33.259180
  43 H     1.0000    0     1.008   43.199139   37.133119   33.202488
  44 H     1.0000    0     1.008   44.786509   34.241838   33.750509
  45 C     6.0000    0    12.011   40.251167   38.172468   20.465734
  46 C     6.0000    0    12.011   37.643345   37.454372   21.599570
  47 C     6.0000    0    12.011   38.040187   34.789858   22.903481
  48 C     6.0000    0    12.011   40.874776   34.166249   22.638919
  49 C     6.0000    0    12.011   42.348763   36.150461   21.221624
  50 H     1.0000    0     1.008   41.120441   40.043297   21.108241
  51 H     1.0000    0     1.008   40.137783   38.399235   18.387035
  52 H     1.0000    0     1.008   36.282742   37.435475   20.182275
  53 H     1.0000    0     1.008   37.000838   38.814975   23.054659
  54 H     1.0000    0     1.008   36.925249   33.448153   22.015309
  55 H     1.0000    0     1.008   37.548858   34.733166   24.925488
  56 H     1.0000    0     1.008   41.328311   32.314317   22.053104
  57 H     1.0000    0     1.008   41.706256   34.090659   24.585337
  58 H     1.0000    0     1.008   43.236934   35.451262   19.558665
  59 H     1.0000    0     1.008   43.766057   37.189810   22.393255
  60 C     6.0000    0    12.011   30.632461   20.295659   28.459276
  61 C     6.0000    0    12.011   32.786748   19.861022   30.367899
  62 C     6.0000    0    12.011   35.186701   21.032652   29.252961
  63 C     6.0000    0    12.011   34.563091   22.298768   26.815214
  64 C     6.0000    0    12.011   31.766296   21.939720   26.304988
  65 H     1.0000    0     1.008   29.101782   21.221624   29.593111
  66 H     1.0000    0     1.008   29.989954   18.349241   27.760077
  67 H     1.0000    0     1.008   32.937927   17.820117   30.462385
  68 H     1.0000    0     1.008   32.408803   20.635809   32.257625
  69 H     1.0000    0     1.008   36.679584   19.596460   29.252961
  70 H     1.0000    0     1.008   35.923694   22.468844   30.386796
  71 H     1.0000    0     1.008   35.659132   21.731851   25.038871
  72 H     1.0000    0     1.008   34.903242   24.301878   26.834111
  73 H     1.0000    0     1.008   31.634015   21.013755   24.490851
  74 H     1.0000    0     1.008   30.764741   23.716063   26.437269
  75 C     6.0000    0    12.011   46.071523   20.711398   19.483076
  76 C     6.0000    0    12.011   46.827414   21.996412   17.026432
  77 C     6.0000    0    12.011   45.806961   24.660926   17.177611
  78 C     6.0000    0    12.011   43.690468   24.717618   19.256309
  79 C     6.0000    0    12.011   43.633776   22.053104   20.446837
  80 H     1.0000    0     1.008   47.602201   20.805885   20.843679
  81 H     1.0000    0     1.008   45.655783   18.708289   19.426385
  82 H     1.0000    0     1.008   45.825859   20.975960   15.457960
  83 H     1.0000    0     1.008   48.849421   21.826337   16.572898
  84 H     1.0000    0     1.008   44.975482   25.454611   15.457960
  85 H     1.0000    0     1.008   47.394331   26.021529   17.650042
  86 H     1.0000    0     1.008   41.819639   25.360125   18.613802
  87 H     1.0000    0     1.008   44.503050   25.851454   20.768090
  88 H     1.0000    0     1.008   41.970817   21.108241   19.728741
  89 H     1.0000    0     1.008   43.425907   22.053104   22.525536

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.582213639178     0.00000000     0.00000000
 C      2   1   0     1.556695217440   107.37453250     0.00000000
 C      3   2   1     1.494422965562   106.20938580     4.67411067
 C      1   2   3     1.524663897389   106.45435914     8.05323271
 H      1   2   3     1.068690787833   109.01425449   240.25528726
 H      1   2   3     1.073918060189   110.52300170   123.03068567
 H      2   1   3     1.122497216032   108.94477175   237.06352437
 H      2   1   3     1.098863048792   108.55292123   121.88103223
 H      3   2   1     1.115930105338   105.77959955   242.43384755
 H      3   2   1     1.080647953776   116.28283428   122.53196079
 H      4   3   2     1.113238518917   115.52597063   216.76692729
 H      4   3   2     1.104264461078   114.00713253    99.29195941
 H      5   1   2     1.053755189786   107.48800842    99.22484878
 H      5   1   2     1.099499886312   118.43026828   212.81888824
 C     11   3   2     6.017391461422   142.39700475    96.29289058
 C     16  11   3     1.545865453395    79.35757190    93.88761583
 C     17  16  11     1.487346630749   109.73541498    32.21759962
 C     18  17  16     1.610869330517   103.35699109   346.77768496
 C     16  11   3     1.507779824775    38.04146047   236.20774445
 H     16  11   3     1.119196140093   146.01261953   211.54168212
 H     16  11   3     1.139517441727    92.51677166   353.56527092
 H     17  16  11     1.125122215584   110.85875011   271.05792224
 H     17  16  11     1.102905254317   107.27862729   156.47440983
 H     18  17  16     1.048570455430   108.59825468   223.10741483
 H     18  17  16     1.096357605893   102.17125390   105.84360616
 H     19  18  17     1.096995897896   108.86230641   251.50095062
 H     19  18  17     1.098134782256   113.51879743   137.13639208
 H     20  16  11     1.040961094374   109.77428788    81.74044427
 H     20  16  11     1.149130105776   112.55904337   195.17686608
 C     10   3   2     3.196498083841   126.02640611   191.96325988
 C     31  10   3     1.559871789603   120.14521840   148.93956244
 C     32  31  10     1.550290295396   103.82843649   118.12590249
 C     33  32  31     1.556470365924   108.49874615   356.75234002
 C     31  10   3     1.508973160795   110.10988658   278.74468633
 H     31  10   3     1.052663288996   100.19548195    34.30349486
 H     31  10   3     1.139034679016     7.07491917   155.82052426
 H     32  31  10     1.148085362680   110.50770310   349.39747110
 H     32  31  10     1.046804661816   107.56561844   226.68482125
 H     33  32  31     1.070934171646   101.04597634   242.96268072
 H     33  32  31     1.109819805194   117.55038342   121.64861777
 H     34  33  32     1.076336378647   107.60516871   257.50333096
 H     34  33  32     1.100227249254   111.72950810   140.94550509
 H     35  31  10     1.106797181059   106.05891454     5.14483035
 H     35  31  10     1.104807675571   117.95455235   124.00897489
 C     38  32  31     4.022785104874   158.80212276   338.31610807
 C     46  38  32     1.552030927527   101.41431408   356.79724517
 C     47  46  38     1.583761345658   105.57537824   320.70435295
 C     48  47  46     1.542238632638   106.25505828     3.86507754
 C     49  48  47     1.507779824775   113.53402848   358.49603657
 H     46  38  32     1.143372205364    79.19832577   112.50544719
 H     46  38  32     1.108151614176   141.14718629   209.70737242
 H     47  46  38     1.039711498446   109.82984108   198.07391190
 H     47  46  38     1.107655181002   112.49001250    78.80758923
 H     48  47  46     1.035905401086   109.69452649   243.24035487
 H     48  47  46     1.101544370418   114.59145570   123.25518683
 H     49  48  47     1.055509355714   116.51801792   225.33931457
 H     49  48  47     1.120758671615   107.82132871   115.85367058
 H     50  49  48     1.064048871058   113.43639728   240.02461083
 H     50  49  48     1.117765628385   114.44767050   113.41836735
 C     30  20  16     5.130000000000   131.34614367    77.42657170
 C     61  30  20     1.540324641107    93.78119754   351.16912465
 C     62  61  30     1.531469882172   107.49864534   342.50657633
 C     63  62  61     1.490603904463   109.37705328     3.32223423
 C     64  63  62     1.516377261766   108.29138294   359.36069355
 H     61  30  20     1.120803283364   107.66856767    97.61367989
 H     61  30  20     1.146036648629   129.31697136   235.13270764
 H     62  61  30     1.084112540284   103.50963431   224.87245042
 H     62  61  30     1.099136024339   113.96607743   105.33959883
 H     63  62  61     1.096220780682   108.47839789   233.22105676
 H     63  62  61     1.043886967061   112.52758776   119.17741582
 H     64  63  62     1.144552314226   118.73458303   235.29069419
 H     64  63  62     1.075220907535   113.45375626   117.70125016
 H     65  64  63     1.080092588624   106.16213902   237.33001136
 H     65  64  63     1.081387996974   110.97197159   111.91293660
 C     24  17  16     4.674494625091   117.31026705    58.39535824
 C     76  24  17     1.520657752422   125.55730067     0.56158039
 C     77  76  24     1.511985449665   106.13098967   357.58943116
 C     78  77  76     1.570127383367   108.03783147   341.07510492
 C     79  78  77     1.544635879423   106.38877801     3.89160333
 H     76  24  17     1.084896308409    80.88367931   109.31314449
 H     76  24  17     1.083005078474   110.30045580   209.27444079
 H     77  76  24     1.123120652468   107.01626381   241.75818330
 H     77  76  24     1.100272693472   113.93529361   126.19629204
 H     78  77  76     1.094577544078   117.21983930   220.50802605
 H     78  77  76     1.134239833545   109.82414802   102.52717596
 H     79  78  77     1.100590750461   115.53849249   237.61618074
 H     79  78  77     1.088531120364   104.10102523   111.39307171
 H     80  79  78     1.081110540139   107.13502311   254.66781365
 H     80  79  78     1.105486318323   114.06492269   138.20012499

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.989950463401     0.00000000     0.00000000
 C      2   1   0     2.941727634946   107.37453250     0.00000000
 C      3   2   1     2.824050133155   106.20938580     4.67411067
 C      1   2   3     2.881197212341   106.45435914     8.05323271
 H      1   2   3     2.019532910850   109.01425449   240.25528726
 H      1   2   3     2.029411024029   110.52300170   123.03068567
 H      2   1   3     2.121212324390   108.94477175   237.06352437
 H      2   1   3     2.076550220902   108.55292123   121.88103223
 H      3   2   1     2.108802283687   105.77959955   242.43384755
 H      3   2   1     2.042128679819   116.28283428   122.53196079
 H      4   3   2     2.103715922485   115.52597063   216.76692729
 H      4   3   2     2.086757410860   114.00713253    99.29195941
 H      5   1   2     1.991308720893   107.48800842    99.22484878
 H      5   1   2     2.077753669407   118.43026828   212.81888824
 C     11   3   2    11.371221902685   142.39700475    96.29289058
 C     16  11   3     2.921262346806    79.35757190    93.88761583
 C     17  16  11     2.810677798326   109.73541498    32.21759962
 C     18  17  16     3.044101872210   103.35699109   346.77768496
 C     16  11   3     2.849290939077    38.04146047   236.20774445
 H     16  11   3     2.114974194918   146.01261953   211.54168212
 H     16  11   3     2.153375889691    92.51677166   353.56527092
 H     17  16  11     2.126172854644   110.85875011   271.05792224
 H     17  16  11     2.084188882322   107.27862729   156.47440983
 H     18  17  16     1.981510992883   108.59825468   223.10741483
 H     18  17  16     2.071815619980   102.17125390   105.84360616
 H     19  18  17     2.073021817058   108.86230641   251.50095062
 H     19  18  17     2.075173996597   113.51879743   137.13639208
 H     20  16  11     1.967131384434   109.77428788    81.74044427
 H     20  16  11     2.171541192160   112.55904337   195.17686608
 C     10   3   2     6.040505966064   126.02640611   191.96325988
 C     31  10   3     2.947730486380   120.14521840   148.93956244
 C     32  31  10     2.929624086375   103.82843649   118.12590249
 C     33  32  31     2.941302727161   108.49874615   356.75234002
 C     31  10   3     2.851546017340   110.10988658   278.74468633
 H     31  10   3     1.989245327435   100.19548195    34.30349486
 H     31  10   3     2.152463600378     7.07491917   155.82052426
 H     32  31  10     2.169566913829   110.50770310   349.39747110
 H     32  31  10     1.978174126545   107.56561844   226.68482125
 H     33  32  31     2.023772291870   101.04597634   242.96268072
 H     33  32  31     2.097255489818   117.55038342   121.64861777
 H     34  33  32     2.033980983620   107.60516871   257.50333096
 H     34  33  32     2.079128186167   111.72950810   140.94550509
 H     35  31  10     2.091543557997   106.05891454     5.14483035
 H     35  31  10     2.087783937483   117.95455235   124.00897489
 C     38  32  31     7.601962143830   158.80212276   338.31610807
 C     46  38  32     2.932913404402   101.41431408   356.79724517
 C     47  46  38     2.992875204784   105.57537824   320.70435295
 C     48  47  46     2.914408648838   106.25505828     3.86507754
 C     49  48  47     2.849290939077   113.53402848   358.49603657
 H     46  38  32     2.160660337276    79.19832577   112.50544719
 H     46  38  32     2.094103065655   141.14718629   209.70737242
 H     47  46  38     1.964769990351   109.82984108   198.07391190
 H     47  46  38     2.093164942912   112.49001250    78.80758923
 H     48  47  46     1.957577508703   109.69452649   243.24035487
 H     48  47  46     2.081617184453   114.59145570   123.25518683
 H     49  48  47     1.994623614091   116.51801792   225.33931457
 H     49  48  47     2.117926951570   107.82132871   115.85367058
 H     50  49  48     2.010760959408   113.43639728   240.02461083
 H     50  49  48     2.112270919559   114.44767050   113.41836735
 C     30  20  16     9.694295067016   131.34614367    77.42657170
 C     61  30  20     2.910791729022    93.78119754   351.16912465
 C     62  61  30     2.894058659654   107.49864534   342.50657633
 C     63  62  61     2.816833153589   109.37705328     3.32223423
 C     64  63  62     2.865537740443   108.29138294   359.36069355
 H     61  30  20     2.118011255558   107.66856767    97.61367989
 H     61  30  20     2.165695405345   129.31697136   235.13270764
 H     62  61  30     2.048675799486   103.50963431   224.87245042
 H     62  61  30     2.077066069928   113.96607743   105.33959883
 H     63  62  61     2.071557057803   108.47839789   233.22105676
 H     63  62  61     1.972660482515   112.52758776   119.17741582
 H     64  63  62     2.162890419833   118.73458303   235.29069419
 H     64  63  62     2.031873048707   113.45375626   117.70125016
 H     65  64  63     2.041079191777   106.16213902   237.33001136
 H     65  64  63     2.043527158791   110.97197159   111.91293660
 C     24  17  16     8.833514655908   117.31026705    58.39535824
 C     76  24  17     2.873626695501   125.55730067     0.56158039
 C     77  76  24     2.857238418341   106.13098967   357.58943116
 C     78  77  76     2.967110749935   108.03783147   341.07510492
 C     79  78  77     2.918938788738   106.38877801     3.89160333
 H     76  24  17     2.050156906596    80.88367931   109.31314449
 H     76  24  17     2.046582999961   110.30045580   209.27444079
 H     77  76  24     2.122390448515   107.01626381   241.75818330
 H     77  76  24     2.079214063294   113.93529361   126.19629204
 H     78  77  76     2.068451790648   117.21983930   220.50802605
 H     78  77  76     2.143402655584   109.82414802   102.52717596
 H     79  78  77     2.079815103898   115.53849249   237.61618074
 H     79  78  77     2.057025705738   104.10102523   111.39307171
 H     80  79  78     2.043002841359   107.13502311   254.66781365
 H     80  79  78     2.089066386428   114.06492269   138.20012499

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     81490
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    148137
          la=0 lb=0:  28461 shell pairs
          la=1 lb=0:  25718 shell pairs
          la=1 lb=1:   5875 shell pairs
          la=2 lb=0:   9426 shell pairs
          la=2 lb=1:   4238 shell pairs
          la=2 lb=2:    785 shell pairs
          la=3 lb=0:   4294 shell pairs
          la=3 lb=1:   1896 shell pairs
          la=3 lb=2:    650 shell pairs
          la=3 lb=3:    147 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=   2950.948540361491 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 117.5 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            ....   2950.9485403615 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                        ... 5.446e-05
Time for diagonalization                   ...    0.319 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.275 sec
Total time needed                          ...    0.605 sec

Time for model grid setup =    0.895 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.8 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                  ...    46705
Total number of batches                      ...      785
Average number of points per batch           ...       59
Average number of grid points per atom       ...      519
UseSFitting                                  ... on

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

Total number of grid points                  ...    95123
Total number of batches                      ...     1528
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1057
UseSFitting                                  ... on

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

Total number of grid points                  ...   205189
Total number of batches                      ...     3250
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2280
UseSFitting                                  ... on

Time for X-Grid setup             =    4.372 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4224843664   0.000000000000 0.03720221  0.00043052  0.2184068 0.7000
  1  -1170.0597058835  -0.637221517095 0.03041814  0.00034598  0.1628359 0.7000
                               ***Turning on DIIS***
  2  -1170.4357104459  -0.376004562368 0.02255924  0.00023234  0.1208811 0.7000
  3  -1174.7842217755  -4.348511329645 0.05733881  0.00051284  0.0891034 0.0000
  4  -1170.9858342389   3.798387536679 0.00511662  0.00009278  0.0076506 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  -1171.23361307  -0.2477788356  0.001016  0.001016  0.002257  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20554973   0.0280633475  0.000338  0.000409  0.003977  0.000042
  7  -1171.20567799  -0.0001282636  0.000145  0.000316  0.001027  0.000016
  8  -1171.20569764  -0.0000196469  0.000049  0.000048  0.000433  0.000004
  9  -1171.20569880  -0.0000011624  0.000011  0.000011  0.000042  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.533443393 Eh
New exchange energy                            =   -177.533655797 Eh
Exchange energy change after final integration =     -0.000212404 Eh
Total energy after final integration           =  -1171.205911193 Eh
Final COS-X integration done in                =    45.959 sec

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

Total Energy       :        -1171.20591119 Eh          -31870.13309 eV

Components:
Nuclear Repulsion  :         2950.94854036 Eh           80299.39213 eV
Electronic Energy  :        -4122.15445155 Eh         -112169.52522 eV
One Electron Energy:        -7454.78566991 Eh         -202855.03103 eV
Two Electron Energy:         3332.63121835 Eh           90685.50581 eV
Max COSX asymmetry :            0.00000449 Eh               0.00012 eV

Virial components:
Potential Energy   :        -2341.77285102 Eh          -63722.87888 eV
Kinetic Energy     :         1170.56693983 Eh           31852.74580 eV
Virial Ratio       :            2.00054586


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

  Last Energy change         ...    1.1307e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.3315e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.8354e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.2760e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.5357e-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     -11.219624      -305.3015 
   1   2.0000     -11.218561      -305.2726 
   2   2.0000     -11.217464      -305.2427 
   3   2.0000     -11.214681      -305.1670 
   4   2.0000     -11.214467      -305.1612 
   5   2.0000     -11.214049      -305.1498 
   6   2.0000     -11.213387      -305.1318 
   7   2.0000     -11.211178      -305.0717 
   8   2.0000     -11.211140      -305.0706 
   9   2.0000     -11.210842      -305.0625 
  10   2.0000     -11.210606      -305.0561 
  11   2.0000     -11.210577      -305.0553 
  12   2.0000     -11.209483      -305.0256 
  13   2.0000     -11.208690      -305.0040 
  14   2.0000     -11.207941      -304.9836 
  15   2.0000     -11.207912      -304.9828 
  16   2.0000     -11.207851      -304.9811 
  17   2.0000     -11.207300      -304.9661 
  18   2.0000     -11.207248      -304.9647 
  19   2.0000     -11.206949      -304.9566 
  20   2.0000     -11.206779      -304.9520 
  21   2.0000     -11.206587      -304.9467 
  22   2.0000     -11.205960      -304.9297 
  23   2.0000     -11.205913      -304.9284 
  24   2.0000     -11.205607      -304.9201 
  25   2.0000     -11.204940      -304.9019 
  26   2.0000     -11.204424      -304.8879 
  27   2.0000     -11.202904      -304.8465 
  28   2.0000     -11.202835      -304.8446 
  29   2.0000     -11.199182      -304.7452 
  30   2.0000      -1.113674       -30.3046 
  31   2.0000      -1.109654       -30.1952 
  32   2.0000      -1.108897       -30.1746 
  33   2.0000      -1.107569       -30.1385 
  34   2.0000      -1.105911       -30.0934 
  35   2.0000      -1.097904       -29.8755 
  36   2.0000      -0.976260       -26.5654 
  37   2.0000      -0.968567       -26.3561 
  38   2.0000      -0.965933       -26.2844 
  39   2.0000      -0.964835       -26.2545 
  40   2.0000      -0.960808       -26.1449 
  41   2.0000      -0.960503       -26.1366 
  42   2.0000      -0.960091       -26.1254 
  43   2.0000      -0.956696       -26.0330 
  44   2.0000      -0.953814       -25.9546 
  45   2.0000      -0.952608       -25.9218 
  46   2.0000      -0.951688       -25.8967 
  47   2.0000      -0.943259       -25.6674 
  48   2.0000      -0.783734       -21.3265 
  49   2.0000      -0.778740       -21.1906 
  50   2.0000      -0.776364       -21.1259 
  51   2.0000      -0.771959       -21.0061 
  52   2.0000      -0.771574       -20.9956 
  53   2.0000      -0.769383       -20.9360 
  54   2.0000      -0.766513       -20.8579 
  55   2.0000      -0.765110       -20.8197 
  56   2.0000      -0.763609       -20.7789 
  57   2.0000      -0.762276       -20.7426 
  58   2.0000      -0.759710       -20.6728 
  59   2.0000      -0.748157       -20.3584 
  60   2.0000      -0.664166       -18.0729 
  61   2.0000      -0.659359       -17.9421 
  62   2.0000      -0.656273       -17.8581 
  63   2.0000      -0.652274       -17.7493 
  64   2.0000      -0.647874       -17.6296 
  65   2.0000      -0.647785       -17.6271 
  66   2.0000      -0.644753       -17.5446 
  67   2.0000      -0.642222       -17.4758 
  68   2.0000      -0.637342       -17.3429 
  69   2.0000      -0.634961       -17.2782 
  70   2.0000      -0.630987       -17.1700 
  71   2.0000      -0.627440       -17.0735 
  72   2.0000      -0.582360       -15.8468 
  73   2.0000      -0.581370       -15.8199 
  74   2.0000      -0.578874       -15.7520 
  75   2.0000      -0.577428       -15.7126 
  76   2.0000      -0.572418       -15.5763 
  77   2.0000      -0.570393       -15.5212 
  78   2.0000      -0.568539       -15.4707 
  79   2.0000      -0.567248       -15.4356 
  80   2.0000      -0.563794       -15.3416 
  81   2.0000      -0.560596       -15.2546 
  82   2.0000      -0.556682       -15.1481 
  83   2.0000      -0.553636       -15.0652 
  84   2.0000      -0.493249       -13.4220 
  85   2.0000      -0.491621       -13.3777 
  86   2.0000      -0.488673       -13.2975 
  87   2.0000      -0.487765       -13.2728 
  88   2.0000      -0.487118       -13.2552 
  89   2.0000      -0.485959       -13.2236 
  90   2.0000      -0.481956       -13.1147 
  91   2.0000      -0.478169       -13.0116 
  92   2.0000      -0.476084       -12.9549 
  93   2.0000      -0.474834       -12.9209 
  94   2.0000      -0.474507       -12.9120 
  95   2.0000      -0.474177       -12.9030 
  96   2.0000      -0.468231       -12.7412 
  97   2.0000      -0.467523       -12.7220 
  98   2.0000      -0.464864       -12.6496 
  99   2.0000      -0.464229       -12.6323 
 100   2.0000      -0.462256       -12.5786 
 101   2.0000      -0.461725       -12.5642 
 102   2.0000      -0.460871       -12.5409 
 103   2.0000      -0.457900       -12.4601 
 104   2.0000      -0.457510       -12.4495 
 105   2.0000      -0.454846       -12.3770 
 106   2.0000      -0.454208       -12.3596 
 107   2.0000      -0.448868       -12.2143 
 108   2.0000      -0.445899       -12.1335 
 109   2.0000      -0.442263       -12.0346 
 110   2.0000      -0.441426       -12.0118 
 111   2.0000      -0.438393       -11.9293 
 112   2.0000      -0.437456       -11.9038 
 113   2.0000      -0.437027       -11.8921 
 114   2.0000      -0.433171       -11.7872 
 115   2.0000      -0.432166       -11.7598 
 116   2.0000      -0.431500       -11.7417 
 117   2.0000      -0.429632       -11.6909 
 118   2.0000      -0.428572       -11.6620 
 119   2.0000      -0.416962       -11.3461 
 120   0.0000       0.111908         3.0452 
 121   0.0000       0.119159         3.2425 
 122   0.0000       0.126652         3.4464 
 123   0.0000       0.135597         3.6898 
 124   0.0000       0.138774         3.7762 
 125   0.0000       0.143666         3.9093 
 126   0.0000       0.150526         4.0960 
 127   0.0000       0.154005         4.1907 
 128   0.0000       0.157160         4.2765 
 129   0.0000       0.162223         4.4143 
 130   0.0000       0.164132         4.4663 
 131   0.0000       0.165510         4.5038 
 132   0.0000       0.170214         4.6318 
 133   0.0000       0.171782         4.6744 
 134   0.0000       0.178293         4.8516 
 135   0.0000       0.179219         4.8768 
 136   0.0000       0.184321         5.0156 
 137   0.0000       0.184406         5.0179 
 138   0.0000       0.187910         5.1133 
 139   0.0000       0.189796         5.1646 
 140   0.0000       0.191607         5.2139 
 141   0.0000       0.193632         5.2690 
 142   0.0000       0.194399         5.2899 
 143   0.0000       0.197582         5.3765 
 144   0.0000       0.198600         5.4042 
 145   0.0000       0.203307         5.5323 
 146   0.0000       0.205162         5.5827 
 147   0.0000       0.209771         5.7082 
 148   0.0000       0.210794         5.7360 
 149   0.0000       0.214245         5.8299 
 150   0.0000       0.216257         5.8847 
 151   0.0000       0.219446         5.9714 
 152   0.0000       0.223679         6.0866 
 153   0.0000       0.224135         6.0990 
 154   0.0000       0.224654         6.1132 
 155   0.0000       0.233418         6.3516 
 156   0.0000       0.238694         6.4952 
 157   0.0000       0.240022         6.5313 
 158   0.0000       0.243668         6.6306 
 159   0.0000       0.249429         6.7873 
 160   0.0000       0.251582         6.8459 
 161   0.0000       0.254993         6.9387 
 162   0.0000       0.257828         7.0158 
 163   0.0000       0.259842         7.0707 
 164   0.0000       0.265364         7.2209 
 165   0.0000       0.266443         7.2503 
 166   0.0000       0.269768         7.3408 
 167   0.0000       0.271344         7.3836 
 168   0.0000       0.278111         7.5678 
 169   0.0000       0.279705         7.6112 
 170   0.0000       0.281933         7.6718 
 171   0.0000       0.284359         7.7378 
 172   0.0000       0.285544         7.7701 
 173   0.0000       0.285860         7.7786 
 174   0.0000       0.286891         7.8067 
 175   0.0000       0.291060         7.9201 
 176   0.0000       0.292340         7.9550 
 177   0.0000       0.293982         7.9997 
 178   0.0000       0.295254         8.0343 
 179   0.0000       0.296460         8.0671 
 180   0.0000       0.298362         8.1188 
 181   0.0000       0.299941         8.1618 
 182   0.0000       0.302467         8.2306 
 183   0.0000       0.304211         8.2780 
 184   0.0000       0.307580         8.3697 
 185   0.0000       0.310003         8.4356 
 186   0.0000       0.313729         8.5370 
 187   0.0000       0.314046         8.5456 
 188   0.0000       0.321080         8.7370 
 189   0.0000       0.322924         8.7872 
 190   0.0000       0.325148         8.8477 
 191   0.0000       0.329290         8.9604 
 192   0.0000       0.330604         8.9962 
 193   0.0000       0.335102         9.1186 
 194   0.0000       0.335981         9.1425 
 195   0.0000       0.340516         9.2659 
 196   0.0000       0.342128         9.3098 
 197   0.0000       0.343035         9.3344 
 198   0.0000       0.346279         9.4227 
 199   0.0000       0.348775         9.4906 
 200   0.0000       0.351504         9.5649 
 201   0.0000       0.353648         9.6232 
 202   0.0000       0.359132         9.7725 
 203   0.0000       0.361240         9.8298 
 204   0.0000       0.367455         9.9990 
 205   0.0000       0.369326        10.0499 
 206   0.0000       0.372795        10.1443 
 207   0.0000       0.374393        10.1878 
 208   0.0000       0.375524        10.2185 
 209   0.0000       0.381343        10.3769 
 210   0.0000       0.381368        10.3776 
 211   0.0000       0.383225        10.4281 
 212   0.0000       0.385443        10.4884 
 213   0.0000       0.389093        10.5878 
 214   0.0000       0.390142        10.6163 
 215   0.0000       0.395426        10.7601 
 216   0.0000       0.404505        11.0071 
 217   0.0000       0.405254        11.0275 
 218   0.0000       0.409581        11.1453 
 219   0.0000       0.412224        11.2172 
 220   0.0000       0.415106        11.2956 
 221   0.0000       0.418527        11.3887 
 222   0.0000       0.422356        11.4929 
 223   0.0000       0.424067        11.5395 
 224   0.0000       0.428037        11.6475 
 225   0.0000       0.430565        11.7163 
 226   0.0000       0.435242        11.8435 
 227   0.0000       0.441149        12.0043 
 228   0.0000       0.447100        12.1662 
 229   0.0000       0.452000        12.2995 
 230   0.0000       0.453920        12.3518 
 231   0.0000       0.457129        12.4391 
 232   0.0000       0.462428        12.5833 
 233   0.0000       0.472194        12.8491 
 234   0.0000       0.474511        12.9121 
 235   0.0000       0.479791        13.0558 
 236   0.0000       0.487371        13.2620 
 237   0.0000       0.488211        13.2849 
 238   0.0000       0.493259        13.4223 
 239   0.0000       0.494756        13.4630 
 240   0.0000       0.499825        13.6009 
 241   0.0000       0.506111        13.7720 
 242   0.0000       0.508378        13.8337 
 243   0.0000       0.509180        13.8555 
 244   0.0000       0.512772        13.9532 
 245   0.0000       0.514357        13.9964 
 246   0.0000       0.519044        14.1239 
 247   0.0000       0.521886        14.2012 
 248   0.0000       0.523398        14.2424 
 249   0.0000       0.528848        14.3907 
 250   0.0000       0.530468        14.4348 
 251   0.0000       0.531268        14.4565 
 252   0.0000       0.532452        14.4888 
 253   0.0000       0.536131        14.5889 
 254   0.0000       0.538906        14.6644 
 255   0.0000       0.541541        14.7361 
 256   0.0000       0.543778        14.7970 
 257   0.0000       0.547051        14.8860 
 258   0.0000       0.548839        14.9347 
 259   0.0000       0.550964        14.9925 
 260   0.0000       0.552067        15.0225 
 261   0.0000       0.555473        15.1152 
 262   0.0000       0.558101        15.1867 
 263   0.0000       0.560447        15.2505 
 264   0.0000       0.564696        15.3662 
 265   0.0000       0.568643        15.4736 
 266   0.0000       0.571156        15.5420 
 267   0.0000       0.572187        15.5700 
 268   0.0000       0.573201        15.5976 
 269   0.0000       0.576629        15.6909 
 270   0.0000       0.579722        15.7750 
 271   0.0000       0.581728        15.8296 
 272   0.0000       0.582420        15.8485 
 273   0.0000       0.583432        15.8760 
 274   0.0000       0.585796        15.9403 
 275   0.0000       0.587166        15.9776 
 276   0.0000       0.589677        16.0459 
 277   0.0000       0.593960        16.1625 
 278   0.0000       0.595300        16.1989 
 279   0.0000       0.596444        16.2301 
 280   0.0000       0.597560        16.2604 
 281   0.0000       0.599409        16.3107 
 282   0.0000       0.600646        16.3444 
 283   0.0000       0.604722        16.4553 
 284   0.0000       0.607880        16.5412 
 285   0.0000       0.610029        16.5997 
 286   0.0000       0.610298        16.6071 
 287   0.0000       0.613142        16.6845 
 288   0.0000       0.614917        16.7328 
 289   0.0000       0.615594        16.7512 
 290   0.0000       0.618190        16.8218 
 291   0.0000       0.620564        16.8864 
 292   0.0000       0.620853        16.8943 
 293   0.0000       0.622434        16.9373 
 294   0.0000       0.626323        17.0431 
 295   0.0000       0.626849        17.0574 
 296   0.0000       0.628174        17.0935 
 297   0.0000       0.632956        17.2236 
 298   0.0000       0.635523        17.2935 
 299   0.0000       0.637111        17.3367 
 300   0.0000       0.639125        17.3915 
 301   0.0000       0.642618        17.4865 
 302   0.0000       0.645318        17.5600 
 303   0.0000       0.646296        17.5866 
 304   0.0000       0.649377        17.6705 
 305   0.0000       0.651838        17.7374 
 306   0.0000       0.654360        17.8060 
 307   0.0000       0.656660        17.8686 
 308   0.0000       0.659018        17.9328 
 309   0.0000       0.661313        17.9952 
 310   0.0000       0.665183        18.1006 
 311   0.0000       0.667511        18.1639 
 312   0.0000       0.668096        18.1798 
 313   0.0000       0.670731        18.2515 
 314   0.0000       0.672173        18.2908 
 315   0.0000       0.676411        18.4061 
 316   0.0000       0.677953        18.4480 
 317   0.0000       0.678875        18.4731 
 318   0.0000       0.684583        18.6285 
 319   0.0000       0.685628        18.6569 
 320   0.0000       0.689087        18.7510 
 321   0.0000       0.691479        18.8161 
 322   0.0000       0.694290        18.8926 
 323   0.0000       0.698945        19.0193 
 324   0.0000       0.700305        19.0563 
 325   0.0000       0.704326        19.1657 
 326   0.0000       0.707284        19.2462 
 327   0.0000       0.708858        19.2890 
 328   0.0000       0.713723        19.4214 
 329   0.0000       0.714643        19.4464 
 330   0.0000       0.719256        19.5719 
 331   0.0000       0.727415        19.7940 
 332   0.0000       0.727652        19.8004 
 333   0.0000       0.729312        19.8456 
 334   0.0000       0.731197        19.8969 
 335   0.0000       0.734504        19.9869 
 336   0.0000       0.735096        20.0030 
 337   0.0000       0.735719        20.0199 
 338   0.0000       0.740177        20.1412 
 339   0.0000       0.741701        20.1827 
 340   0.0000       0.748939        20.3797 
 341   0.0000       0.751230        20.4420 
 342   0.0000       0.758131        20.6298 
 343   0.0000       0.759515        20.6674 
 344   0.0000       0.761054        20.7093 
 345   0.0000       0.764970        20.8159 
 346   0.0000       0.765524        20.8310 
 347   0.0000       0.770558        20.9680 
 348   0.0000       0.777230        21.1495 
 349   0.0000       0.777866        21.1668 
 350   0.0000       0.783727        21.3263 
 351   0.0000       0.786757        21.4088 
 352   0.0000       0.789270        21.4771 
 353   0.0000       0.791285        21.5320 
 354   0.0000       0.797341        21.6967 
 355   0.0000       0.801393        21.8070 
 356   0.0000       0.806654        21.9502 
 357   0.0000       0.813134        22.1265 
 358   0.0000       0.816985        22.2313 
 359   0.0000       0.821122        22.3439 
 360   0.0000       0.826275        22.4841 
 361   0.0000       0.828195        22.5363 
 362   0.0000       0.833472        22.6799 
 363   0.0000       0.837989        22.8028 
 364   0.0000       0.845542        23.0084 
 365   0.0000       0.849551        23.1175 
 366   0.0000       0.851131        23.1604 
 367   0.0000       0.856589        23.3090 
 368   0.0000       0.861576        23.4447 
 369   0.0000       0.863650        23.5011 
 370   0.0000       0.867977        23.6188 
 371   0.0000       0.874320        23.7915 
 372   0.0000       0.877741        23.8845 
 373   0.0000       0.882824        24.0229 
 374   0.0000       0.887562        24.1518 
 375   0.0000       0.893208        24.3054 
 376   0.0000       0.895294        24.3622 
 377   0.0000       0.902819        24.5669 
 378   0.0000       0.905455        24.6387 
 379   0.0000       0.912211        24.8225 
 380   0.0000       0.912553        24.8318 
 381   0.0000       0.921376        25.0719 
 382   0.0000       0.923333        25.1252 
 383   0.0000       0.927250        25.2318 
 384   0.0000       0.931928        25.3591 
 385   0.0000       0.940456        25.5911 
 386   0.0000       0.943146        25.6643 
 387   0.0000       0.949412        25.8348 
 388   0.0000       0.959502        26.1094 
 389   0.0000       0.962397        26.1881 
 390   0.0000       0.966990        26.3131 
 391   0.0000       0.984669        26.7942 
 392   0.0000       0.991837        26.9893 
 393   0.0000       1.007387        27.4124 
 394   0.0000       1.013875        27.5889 
 395   0.0000       1.016676        27.6652 
 396   0.0000       1.037213        28.2240 
 397   0.0000       1.041626        28.3441 
 398   0.0000       1.049651        28.5624 
 399   0.0000       1.059657        28.8347 
 400   0.0000       1.063779        28.9469 
 401   0.0000       1.066774        29.0284 
 402   0.0000       1.070838        29.1390 
 403   0.0000       1.074315        29.2336 
 404   0.0000       1.076361        29.2893 
 405   0.0000       1.081213        29.4213 
 406   0.0000       1.084227        29.5033 
 407   0.0000       1.089399        29.6440 
 408   0.0000       1.095806        29.8184 
 409   0.0000       1.096837        29.8464 
 410   0.0000       1.109329        30.1864 
 411   0.0000       1.111032        30.2327 
 412   0.0000       1.114859        30.3369 
 413   0.0000       1.119096        30.4521 
 414   0.0000       1.121148        30.5080 
 415   0.0000       1.121831        30.5266 
 416   0.0000       1.124354        30.5952 
 417   0.0000       1.126985        30.6668 
 418   0.0000       1.131502        30.7897 
 419   0.0000       1.136297        30.9202 
 420   0.0000       1.140181        31.0259 
 421   0.0000       1.145360        31.1668 
 422   0.0000       1.148784        31.2600 
 423   0.0000       1.153480        31.3878 
 424   0.0000       1.158563        31.5261 
 425   0.0000       1.162430        31.6313 
 426   0.0000       1.167782        31.7770 
 427   0.0000       1.173588        31.9350 
 428   0.0000       1.175601        31.9897 
 429   0.0000       1.177883        32.0518 
 430   0.0000       1.185129        32.2490 
 431   0.0000       1.188079        32.3293 
 432   0.0000       1.190657        32.3994 
 433   0.0000       1.193948        32.4890 
 434   0.0000       1.200767        32.6745 
 435   0.0000       1.203772        32.7563 
 436   0.0000       1.205181        32.7946 
 437   0.0000       1.207088        32.8465 
 438   0.0000       1.211451        32.9653 
 439   0.0000       1.215116        33.0650 
 440   0.0000       1.218512        33.1574 
 441   0.0000       1.219596        33.1869 
 442   0.0000       1.226626        33.3782 
 443   0.0000       1.228084        33.4179 
 444   0.0000       1.233250        33.5584 
 445   0.0000       1.237458        33.6729 
 446   0.0000       1.241611        33.7859 
 447   0.0000       1.245498        33.8917 
 448   0.0000       1.248351        33.9694 
 449   0.0000       1.253952        34.1218 
 450   0.0000       1.259537        34.2737 
 451   0.0000       1.261183        34.3185 
 452   0.0000       1.267196        34.4822 
 453   0.0000       1.274500        34.6809 
 454   0.0000       1.277206        34.7545 
 455   0.0000       1.280615        34.8473 
 456   0.0000       1.285600        34.9829 
 457   0.0000       1.285893        34.9909 
 458   0.0000       1.290036        35.1037 
 459   0.0000       1.293346        35.1937 
 460   0.0000       1.298415        35.3317 
 461   0.0000       1.300616        35.3915 
 462   0.0000       1.302906        35.4539 
 463   0.0000       1.305449        35.5231 
 464   0.0000       1.311200        35.6796 
 465   0.0000       1.317667        35.8555 
 466   0.0000       1.321142        35.9501 
 467   0.0000       1.323553        36.0157 
 468   0.0000       1.328618        36.1535 
 469   0.0000       1.329123        36.1673 
 470   0.0000       1.331710        36.2377 
 471   0.0000       1.338978        36.4354 
 472   0.0000       1.340295        36.4713 
 473   0.0000       1.341515        36.5045 
 474   0.0000       1.345114        36.6024 
 475   0.0000       1.348150        36.6850 
 476   0.0000       1.353272        36.8244 
 477   0.0000       1.354016        36.8447 
 478   0.0000       1.358605        36.9695 
 479   0.0000       1.359470        36.9930 
 480   0.0000       1.368533        37.2397 
 481   0.0000       1.370386        37.2901 
 482   0.0000       1.373281        37.3689 
 483   0.0000       1.379726        37.5442 
 484   0.0000       1.384358        37.6703 
 485   0.0000       1.389052        37.7980 
 486   0.0000       1.393346        37.9149 
 487   0.0000       1.396849        38.0102 
 488   0.0000       1.399930        38.0940 
 489   0.0000       1.404191        38.2100 
 490   0.0000       1.407136        38.2901 
 491   0.0000       1.411838        38.4181 
 492   0.0000       1.413393        38.4604 
 493   0.0000       1.416791        38.5529 
 494   0.0000       1.420547        38.6551 
 495   0.0000       1.420879        38.6641 
 496   0.0000       1.426051        38.8048 
 497   0.0000       1.430434        38.9241 
 498   0.0000       1.432930        38.9920 
 499   0.0000       1.434591        39.0372 
 500   0.0000       1.437903        39.1273 
 501   0.0000       1.441448        39.2238 
 502   0.0000       1.449478        39.4423 
 503   0.0000       1.453590        39.5542 
 504   0.0000       1.456436        39.6316 
 505   0.0000       1.459137        39.7051 
 506   0.0000       1.462885        39.8071 
 507   0.0000       1.466947        39.9177 
 508   0.0000       1.470613        40.0174 
 509   0.0000       1.472817        40.0774 
 510   0.0000       1.477642        40.2087 
 511   0.0000       1.478938        40.2440 
 512   0.0000       1.487367        40.4733 
 513   0.0000       1.495502        40.6947 
 514   0.0000       1.497723        40.7551 
 515   0.0000       1.503434        40.9105 
 516   0.0000       1.514625        41.2150 
 517   0.0000       1.520951        41.3872 
 518   0.0000       1.537452        41.8362 
 519   0.0000       1.539930        41.9036 
 520   0.0000       1.542940        41.9855 
 521   0.0000       1.554772        42.3075 
 522   0.0000       1.569698        42.7136 
 523   0.0000       1.573911        42.8283 
 524   0.0000       1.579105        42.9696 
 525   0.0000       1.583061        43.0773 
 526   0.0000       1.584589        43.1188 
 527   0.0000       1.592395        43.3313 
 528   0.0000       1.604005        43.6472 
 529   0.0000       1.607792        43.7503 
 530   0.0000       1.612231        43.8710 
 531   0.0000       1.651676        44.9444 
 532   0.0000       1.655304        45.0431 
 533   0.0000       1.664154        45.2839 
 534   0.0000       1.671171        45.4749 
 535   0.0000       1.673601        45.5410 
 536   0.0000       1.683433        45.8085 
 537   0.0000       1.689471        45.9728 
 538   0.0000       1.696600        46.1668 
 539   0.0000       1.707467        46.4625 
 540   0.0000       1.729999        47.0757 
 541   0.0000       1.743188        47.4346 
 542   0.0000       1.748845        47.5885 
 543   0.0000       1.768839        48.1325 
 544   0.0000       1.774087        48.2754 
 545   0.0000       1.778058        48.3834 
 546   0.0000       1.797623        48.9158 
 547   0.0000       1.807837        49.1938 
 548   0.0000       1.811974        49.3063 
 549   0.0000       1.815637        49.4060 
 550   0.0000       1.818491        49.4837 
 551   0.0000       1.819536        49.5121 
 552   0.0000       1.821524        49.5662 
 553   0.0000       1.825348        49.6702 
 554   0.0000       1.831184        49.8290 
 555   0.0000       1.836460        49.9726 
 556   0.0000       1.839923        50.0669 
 557   0.0000       1.843759        50.1712 
 558   0.0000       1.848302        50.2949 
 559   0.0000       1.850640        50.3585 
 560   0.0000       1.852793        50.4171 
 561   0.0000       1.858577        50.5745 
 562   0.0000       1.868745        50.8511 
 563   0.0000       1.873911        50.9917 
 564   0.0000       1.882759        51.2325 
 565   0.0000       1.885364        51.3034 
 566   0.0000       1.891902        51.4813 
 567   0.0000       1.898688        51.6659 
 568   0.0000       1.900428        51.7133 
 569   0.0000       1.903904        51.8079 
 570   0.0000       1.906584        51.8808 
 571   0.0000       1.912678        52.0466 
 572   0.0000       1.914415        52.0939 
 573   0.0000       1.915229        52.1160 
 574   0.0000       1.917671        52.1825 
 575   0.0000       1.919920        52.2437 
 576   0.0000       1.921414        52.2843 
 577   0.0000       1.925669        52.4001 
 578   0.0000       1.927342        52.4456 
 579   0.0000       1.928866        52.4871 
 580   0.0000       1.929300        52.4989 
 581   0.0000       1.933699        52.6186 
 582   0.0000       1.941358        52.8270 
 583   0.0000       1.945101        52.9289 
 584   0.0000       1.948396        53.0186 
 585   0.0000       1.952641        53.1341 
 586   0.0000       1.955289        53.2061 
 587   0.0000       1.957372        53.2628 
 588   0.0000       1.961425        53.3731 
 589   0.0000       1.964695        53.4621 
 590   0.0000       1.967670        53.5430 
 591   0.0000       1.970166        53.6109 
 592   0.0000       1.972884        53.6849 
 593   0.0000       1.975050        53.7438 
 594   0.0000       1.984292        53.9953 
 595   0.0000       1.992039        54.2061 
 596   0.0000       1.995220        54.2927 
 597   0.0000       1.998003        54.3684 
 598   0.0000       2.006002        54.5861 
 599   0.0000       2.008074        54.6425 
 600   0.0000       2.014766        54.8246 
 601   0.0000       2.017058        54.8869 
 602   0.0000       2.022222        55.0275 
 603   0.0000       2.026033        55.1312 
 604   0.0000       2.029330        55.2209 
 605   0.0000       2.033084        55.3230 
 606   0.0000       2.035707        55.3944 
 607   0.0000       2.042093        55.5682 
 608   0.0000       2.048982        55.7556 
 609   0.0000       2.053596        55.8812 
 610   0.0000       2.057327        55.9827 
 611   0.0000       2.058645        56.0186 
 612   0.0000       2.061468        56.0954 
 613   0.0000       2.073738        56.4293 
 614   0.0000       2.075957        56.4896 
 615   0.0000       2.076437        56.5027 
 616   0.0000       2.080092        56.6022 
 617   0.0000       2.082343        56.6634 
 618   0.0000       2.086161        56.7673 
 619   0.0000       2.088101        56.8201 
 620   0.0000       2.093480        56.9665 
 621   0.0000       2.094851        57.0038 
 622   0.0000       2.100725        57.1636 
 623   0.0000       2.103048        57.2268 
 624   0.0000       2.105506        57.2937 
 625   0.0000       2.107842        57.3573 
 626   0.0000       2.110055        57.4175 
 627   0.0000       2.111548        57.4581 
 628   0.0000       2.113425        57.5092 
 629   0.0000       2.120422        57.6996 
 630   0.0000       2.123377        57.7800 
 631   0.0000       2.127136        57.8823 
 632   0.0000       2.127937        57.9041 
 633   0.0000       2.132167        58.0192 
 634   0.0000       2.135001        58.0963 
 635   0.0000       2.137191        58.1559 
 636   0.0000       2.139970        58.2315 
 637   0.0000       2.143756        58.3346 
 638   0.0000       2.145900        58.3929 
 639   0.0000       2.150780        58.5257 
 640   0.0000       2.154103        58.6161 
 641   0.0000       2.161112        58.8068 
 642   0.0000       2.165491        58.9260 
 643   0.0000       2.168248        59.0010 
 644   0.0000       2.175806        59.2067 
 645   0.0000       2.179157        59.2979 
 646   0.0000       2.180933        59.3462 
 647   0.0000       2.185671        59.4751 
 648   0.0000       2.192715        59.6668 
 649   0.0000       2.196786        59.7776 
 650   0.0000       2.199308        59.8462 
 651   0.0000       2.206729        60.0482 
 652   0.0000       2.210706        60.1564 
 653   0.0000       2.218517        60.3689 
 654   0.0000       2.220279        60.4169 
 655   0.0000       2.224419        60.5295 
 656   0.0000       2.229745        60.6744 
 657   0.0000       2.232032        60.7367 
 658   0.0000       2.239520        60.9404 
 659   0.0000       2.240597        60.9697 
 660   0.0000       2.242656        61.0258 
 661   0.0000       2.245609        61.1061 
 662   0.0000       2.250425        61.2372 
 663   0.0000       2.253929        61.3325 
 664   0.0000       2.255307        61.3700 
 665   0.0000       2.259931        61.4958 
 666   0.0000       2.266876        61.6848 
 667   0.0000       2.267705        61.7074 
 668   0.0000       2.269992        61.7696 
 669   0.0000       2.271384        61.8075 
 670   0.0000       2.275321        61.9146 
 671   0.0000       2.280676        62.0603 
 672   0.0000       2.282711        62.1157 
 673   0.0000       2.284971        62.1772 
 674   0.0000       2.288405        62.2707 
 675   0.0000       2.291217        62.3472 
 676   0.0000       2.295388        62.4607 
 677   0.0000       2.296394        62.4881 
 678   0.0000       2.300600        62.6025 
 679   0.0000       2.303832        62.6905 
 680   0.0000       2.304106        62.6979 
 681   0.0000       2.310910        62.8831 
 682   0.0000       2.316654        63.0394 
 683   0.0000       2.319446        63.1153 
 684   0.0000       2.321907        63.1823 
 685   0.0000       2.328359        63.3579 
 686   0.0000       2.332986        63.4838 
 687   0.0000       2.336996        63.5929 
 688   0.0000       2.343121        63.7596 
 689   0.0000       2.354124        64.0590 
 690   0.0000       2.357391        64.1479 
 691   0.0000       2.362814        64.2954 
 692   0.0000       2.369848        64.4869 
 693   0.0000       2.373172        64.5773 
 694   0.0000       2.378039        64.7097 
 695   0.0000       2.382827        64.8400 
 696   0.0000       2.394912        65.1689 
 697   0.0000       2.403915        65.4138 
 698   0.0000       2.414451        65.7006 
 699   0.0000       2.422256        65.9129 
 700   0.0000       2.433780        66.2265 
 701   0.0000       2.445282        66.5395 
 702   0.0000       2.459072        66.9147 
 703   0.0000       2.463465        67.0343 
 704   0.0000       2.467326        67.1394 
 705   0.0000       2.469463        67.1975 
 706   0.0000       2.474733        67.3409 
 707   0.0000       2.480175        67.4890 
 708   0.0000       2.485975        67.6468 
 709   0.0000       2.498453        67.9864 
 710   0.0000       2.504845        68.1603 
 711   0.0000       2.510497        68.3141 
 712   0.0000       2.511633        68.3450 
 713   0.0000       2.514865        68.4330 
 714   0.0000       2.522450        68.6394 
 715   0.0000       2.530101        68.8475 
 716   0.0000       2.541385        69.1546 
 717   0.0000       2.553286        69.4785 
 718   0.0000       2.558583        69.6226 
 719   0.0000       2.563459        69.7553 
 720   0.0000       2.571768        69.9814 
 721   0.0000       2.577163        70.1282 
 722   0.0000       2.578575        70.1666 
 723   0.0000       2.581481        70.2457 
 724   0.0000       2.582882        70.2838 
 725   0.0000       2.584620        70.3311 
 726   0.0000       2.587326        70.4047 
 727   0.0000       2.592584        70.5478 
 728   0.0000       2.594971        70.6128 
 729   0.0000       2.603940        70.8568 
 730   0.0000       2.610717        71.0412 
 731   0.0000       2.617859        71.2356 
 732   0.0000       2.621914        71.3459 
 733   0.0000       2.626993        71.4841 
 734   0.0000       2.632048        71.6217 
 735   0.0000       2.637594        71.7726 
 736   0.0000       2.643297        71.9278 
 737   0.0000       2.647006        72.0287 
 738   0.0000       2.654586        72.2350 
 739   0.0000       2.661727        72.4293 
 740   0.0000       2.666478        72.5586 
 741   0.0000       2.671961        72.7078 
 742   0.0000       2.676204        72.8232 
 743   0.0000       2.680737        72.9466 
 744   0.0000       2.683772        73.0291 
 745   0.0000       2.690220        73.2046 
 746   0.0000       2.699542        73.4583 
 747   0.0000       2.706797        73.6557 
 748   0.0000       2.710425        73.7544 
 749   0.0000       2.711512        73.7840 
 750   0.0000       2.716400        73.9170 
 751   0.0000       2.718442        73.9726 
 752   0.0000       2.727947        74.2312 
 753   0.0000       2.738980        74.5314 
 754   0.0000       2.742244        74.6202 
 755   0.0000       2.745739        74.7154 
 756   0.0000       2.746192        74.7277 
 757   0.0000       2.749326        74.8130 
 758   0.0000       2.753055        74.9144 
 759   0.0000       2.759303        75.0844 
 760   0.0000       2.761271        75.1380 
 761   0.0000       2.768398        75.3319 
 762   0.0000       2.770283        75.3832 
 763   0.0000       2.774071        75.4863 
 764   0.0000       2.774768        75.5053 
 765   0.0000       2.787045        75.8393 
 766   0.0000       2.790021        75.9203 
 767   0.0000       2.796897        76.1074 
 768   0.0000       2.800926        76.2171 
 769   0.0000       2.805180        76.3328 
 770   0.0000       2.808130        76.4131 
 771   0.0000       2.811320        76.4999 
 772   0.0000       2.814951        76.5987 
 773   0.0000       2.818305        76.6900 
 774   0.0000       2.823040        76.8188 
 775   0.0000       2.826756        76.9199 
 776   0.0000       2.828084        76.9561 
 777   0.0000       2.829404        76.9920 
 778   0.0000       2.832284        77.0704 
 779   0.0000       2.836708        77.1908 
 780   0.0000       2.840901        77.3048 
 781   0.0000       2.845393        77.4271 
 782   0.0000       2.846942        77.4692 
 783   0.0000       2.848852        77.5212 
 784   0.0000       2.851141        77.5835 
 785   0.0000       2.858916        77.7951 
 786   0.0000       2.862882        77.9030 
 787   0.0000       2.864203        77.9389 
 788   0.0000       2.867588        78.0310 
 789   0.0000       2.871944        78.1496 
 790   0.0000       2.873069        78.1802 
 791   0.0000       2.876438        78.2719 
 792   0.0000       2.882715        78.4427 
 793   0.0000       2.885456        78.5173 
 794   0.0000       2.887607        78.5758 
 795   0.0000       2.891707        78.6873 
 796   0.0000       2.893378        78.7328 
 797   0.0000       2.899614        78.9025 
 798   0.0000       2.902744        78.9877 
 799   0.0000       2.907752        79.1240 
 800   0.0000       2.909114        79.1610 
 801   0.0000       2.915396        79.3320 
 802   0.0000       2.920832        79.4799 
 803   0.0000       2.923220        79.5448 
 804   0.0000       2.928621        79.6918 
 805   0.0000       2.933999        79.8382 
 806   0.0000       2.937288        79.9277 
 807   0.0000       2.941676        80.0471 
 808   0.0000       2.945473        80.1504 
 809   0.0000       2.949324        80.2552 
 810   0.0000       2.953446        80.3674 
 811   0.0000       2.958655        80.5091 
 812   0.0000       2.960454        80.5581 
 813   0.0000       2.960999        80.5729 
 814   0.0000       2.963167        80.6319 
 815   0.0000       2.964334        80.6636 
 816   0.0000       2.966827        80.7315 
 817   0.0000       2.975494        80.9673 
 818   0.0000       2.980198        81.0953 
 819   0.0000       2.981952        81.1430 
 820   0.0000       2.991495        81.4027 
 821   0.0000       2.993397        81.4545 
 822   0.0000       2.996459        81.5378 
 823   0.0000       3.001293        81.6693 
 824   0.0000       3.002602        81.7050 
 825   0.0000       3.009744        81.8993 
 826   0.0000       3.017851        82.1199 
 827   0.0000       3.021277        82.2131 
 828   0.0000       3.027835        82.3916 
 829   0.0000       3.029654        82.4411 
 830   0.0000       3.031915        82.5026 
 831   0.0000       3.038044        82.6694 
 832   0.0000       3.043239        82.8107 
 833   0.0000       3.045297        82.8668 
 834   0.0000       3.050877        83.0186 
 835   0.0000       3.058472        83.2253 
 836   0.0000       3.061656        83.3119 
 837   0.0000       3.063156        83.3527 
 838   0.0000       3.064539        83.3904 
 839   0.0000       3.067967        83.4836 
 840   0.0000       3.074578        83.6635 
 841   0.0000       3.081228        83.8445 
 842   0.0000       3.086481        83.9874 
 843   0.0000       3.092473        84.1505 
 844   0.0000       3.095968        84.2456 
 845   0.0000       3.100930        84.3806 
 846   0.0000       3.103720        84.4565 
 847   0.0000       3.110211        84.6331 
 848   0.0000       3.116018        84.7912 
 849   0.0000       3.118587        84.8611 
 850   0.0000       3.122025        84.9546 
 851   0.0000       3.123746        85.0015 
 852   0.0000       3.130074        85.1737 
 853   0.0000       3.133486        85.2665 
 854   0.0000       3.136533        85.3494 
 855   0.0000       3.139758        85.4372 
 856   0.0000       3.147136        85.6379 
 857   0.0000       3.149147        85.6926 
 858   0.0000       3.156999        85.9063 
 859   0.0000       3.160380        85.9983 
 860   0.0000       3.169219        86.2388 
 861   0.0000       3.178255        86.4847 
 862   0.0000       3.182495        86.6001 
 863   0.0000       3.187802        86.7445 
 864   0.0000       3.194600        86.9295 
 865   0.0000       3.202630        87.1480 
 866   0.0000       3.206037        87.2407 
 867   0.0000       3.208448        87.3063 
 868   0.0000       3.212601        87.4193 
 869   0.0000       3.217470        87.5518 
 870   0.0000       3.221623        87.6648 
 871   0.0000       3.224088        87.7319 
 872   0.0000       3.228774        87.8594 
 873   0.0000       3.235966        88.0551 
 874   0.0000       3.239301        88.1459 
 875   0.0000       3.243023        88.2472 
 876   0.0000       3.249059        88.4114 
 877   0.0000       3.254400        88.5567 
 878   0.0000       3.263529        88.8052 
 879   0.0000       3.267920        88.9246 
 880   0.0000       3.273366        89.0728 
 881   0.0000       3.284516        89.3762 
 882   0.0000       3.289536        89.5128 
 883   0.0000       3.294420        89.6457 
 884   0.0000       3.306034        89.9618 
 885   0.0000       3.311834        90.1196 
 886   0.0000       3.318798        90.3091 
 887   0.0000       3.321923        90.3941 
 888   0.0000       3.324005        90.4508 
 889   0.0000       3.327602        90.5487 
 890   0.0000       3.328521        90.5737 
 891   0.0000       3.329657        90.6046 
 892   0.0000       3.333005        90.6957 
 893   0.0000       3.337147        90.8084 
 894   0.0000       3.340502        90.8997 
 895   0.0000       3.344985        91.0217 
 896   0.0000       3.347278        91.0841 
 897   0.0000       3.355532        91.3087 
 898   0.0000       3.356487        91.3346 
 899   0.0000       3.358668        91.3940 
 900   0.0000       3.359893        91.4273 
 901   0.0000       3.363282        91.5195 
 902   0.0000       3.364301        91.5473 
 903   0.0000       3.367822        91.6431 
 904   0.0000       3.371234        91.7359 
 905   0.0000       3.375609        91.8550 
 906   0.0000       3.377036        91.8938 
 907   0.0000       3.379378        91.9575 
 908   0.0000       3.383768        92.0770 
 909   0.0000       3.388071        92.1941 
 910   0.0000       3.390531        92.2610 
 911   0.0000       3.392096        92.3036 
 912   0.0000       3.394851        92.3786 
 913   0.0000       3.395583        92.3985 
 914   0.0000       3.396847        92.4329 
 915   0.0000       3.404757        92.6481 
 916   0.0000       3.405150        92.6589 
 917   0.0000       3.406230        92.6882 
 918   0.0000       3.413110        92.8754 
 919   0.0000       3.414980        92.9263 
 920   0.0000       3.416767        92.9750 
 921   0.0000       3.421217        93.0960 
 922   0.0000       3.429033        93.3087 
 923   0.0000       3.433114        93.4198 
 924   0.0000       3.438374        93.5629 
 925   0.0000       3.445023        93.7439 
 926   0.0000       3.448685        93.8435 
 927   0.0000       3.450509        93.8931 
 928   0.0000       3.453192        93.9661 
 929   0.0000       3.456075        94.0446 
 930   0.0000       3.460556        94.1665 
 931   0.0000       3.465110        94.2904 
 932   0.0000       3.467643        94.3594 
 933   0.0000       3.468646        94.3867 
 934   0.0000       3.474482        94.5455 
 935   0.0000       3.479778        94.6896 
 936   0.0000       3.483907        94.8019 
 937   0.0000       3.486941        94.8845 
 938   0.0000       3.496179        95.1359 
 939   0.0000       3.498019        95.1859 
 940   0.0000       3.502127        95.2977 
 941   0.0000       3.510123        95.5153 
 942   0.0000       3.511304        95.5474 
 943   0.0000       3.518817        95.7519 
 944   0.0000       3.521868        95.8349 
 945   0.0000       3.528023        96.0024 
 946   0.0000       3.530695        96.0751 
 947   0.0000       3.535418        96.2036 
 948   0.0000       3.539714        96.3205 
 949   0.0000       3.544409        96.4483 
 950   0.0000       3.551630        96.6448 
 951   0.0000       3.554021        96.7098 
 952   0.0000       3.566896        97.0602 
 953   0.0000       3.571901        97.1964 
 954   0.0000       3.575513        97.2946 
 955   0.0000       3.578601        97.3787 
 956   0.0000       3.580478        97.4298 
 957   0.0000       3.582186        97.4762 
 958   0.0000       3.584813        97.5477 
 959   0.0000       3.585249        97.5596 
 960   0.0000       3.594211        97.8035 
 961   0.0000       3.596952        97.8780 
 962   0.0000       3.602991        98.0424 
 963   0.0000       3.604865        98.0934 
 964   0.0000       3.607852        98.1746 
 965   0.0000       3.614883        98.3660 
 966   0.0000       3.617078        98.4257 
 967   0.0000       3.619288        98.4858 
 968   0.0000       3.622116        98.5628 
 969   0.0000       3.623509        98.6007 
 970   0.0000       3.628495        98.7364 
 971   0.0000       3.631618        98.8214 
 972   0.0000       3.632109        98.8347 
 973   0.0000       3.637805        98.9897 
 974   0.0000       3.638893        99.0193 
 975   0.0000       3.639128        99.0257 
 976   0.0000       3.646248        99.2194 
 977   0.0000       3.648996        99.2942 
 978   0.0000       3.654279        99.4380 
 979   0.0000       3.655573        99.4732 
 980   0.0000       3.658348        99.5487 
 981   0.0000       3.659886        99.5906 
 982   0.0000       3.662643        99.6656 
 983   0.0000       3.664866        99.7261 
 984   0.0000       3.670833        99.8884 
 985   0.0000       3.676262       100.0362 
 986   0.0000       3.687407       100.3395 
 987   0.0000       3.691535       100.4518 
 988   0.0000       3.692057       100.4660 
 989   0.0000       3.696249       100.5800 
 990   0.0000       3.700869       100.7058 
 991   0.0000       3.705814       100.8403 
 992   0.0000       3.708385       100.9103 
 993   0.0000       3.712885       101.0327 
 994   0.0000       3.718280       101.1796 
 995   0.0000       3.721023       101.2542 
 996   0.0000       3.726943       101.4153 
 997   0.0000       3.728195       101.4493 
 998   0.0000       3.732433       101.5647 
 999   0.0000       3.740253       101.7775 
 1000   0.0000       3.745552       101.9216 
 1001   0.0000       3.746822       101.9562 
 1002   0.0000       3.750709       102.0620 
 1003   0.0000       3.758091       102.2629 
 1004   0.0000       3.759100       102.2903 
 1005   0.0000       3.766647       102.4957 
 1006   0.0000       3.769234       102.5661 
 1007   0.0000       3.774254       102.7027 
 1008   0.0000       3.779422       102.8433 
 1009   0.0000       3.780963       102.8852 
 1010   0.0000       3.785663       103.0131 
 1011   0.0000       3.787538       103.0641 
 1012   0.0000       3.789822       103.1263 
 1013   0.0000       3.792765       103.2064 
 1014   0.0000       3.795658       103.2851 
 1015   0.0000       3.796507       103.3082 
 1016   0.0000       3.801121       103.4337 
 1017   0.0000       3.803843       103.5078 
 1018   0.0000       3.805858       103.5627 
 1019   0.0000       3.809974       103.6747 
 1020   0.0000       3.816565       103.8540 
 1021   0.0000       3.818676       103.9115 
 1022   0.0000       3.822705       104.0211 
 1023   0.0000       3.828921       104.1902 
 1024   0.0000       3.832133       104.2776 
 1025   0.0000       3.834123       104.3318 
 1026   0.0000       3.840446       104.5039 
 1027   0.0000       3.845285       104.6355 
 1028   0.0000       3.848346       104.7188 
 1029   0.0000       3.854463       104.8853 
 1030   0.0000       3.858654       104.9993 
 1031   0.0000       3.860511       105.0498 
 1032   0.0000       3.870217       105.3140 
 1033   0.0000       3.874363       105.4268 
 1034   0.0000       3.876757       105.4919 
 1035   0.0000       3.883679       105.6803 
 1036   0.0000       3.885510       105.7301 
 1037   0.0000       3.887802       105.7925 
 1038   0.0000       3.897940       106.0684 
 1039   0.0000       3.902100       106.1815 
 1040   0.0000       3.906661       106.3057 
 1041   0.0000       3.910879       106.4204 
 1042   0.0000       3.920168       106.6732 
 1043   0.0000       3.931986       106.9948 
 1044   0.0000       3.933731       107.0423 
 1045   0.0000       3.936826       107.1265 
 1046   0.0000       3.941479       107.2531 
 1047   0.0000       3.945180       107.3538 
 1048   0.0000       3.954298       107.6019 
 1049   0.0000       3.956720       107.6678 
 1050   0.0000       3.963238       107.8452 
 1051   0.0000       3.973417       108.1222 
 1052   0.0000       3.987527       108.5061 
 1053   0.0000       3.993588       108.6711 
 1054   0.0000       4.007873       109.0598 
 1055   0.0000       4.015889       109.2779 
 1056   0.0000       4.024109       109.5016 
 1057   0.0000       4.031734       109.7091 
 1058   0.0000       4.036155       109.8294 
 1059   0.0000       4.042989       110.0153 
 1060   0.0000       4.048365       110.1616 
 1061   0.0000       4.053996       110.3148 
 1062   0.0000       4.055108       110.3451 
 1063   0.0000       4.059081       110.4532 
 1064   0.0000       4.061851       110.5286 
 1065   0.0000       4.074428       110.8708 
 1066   0.0000       4.077628       110.9579 
 1067   0.0000       4.082297       111.0849 
 1068   0.0000       4.109443       111.8236 
 1069   0.0000       4.112393       111.9039 
 1070   0.0000       4.117708       112.0485 
 1071   0.0000       4.128053       112.3300 
 1072   0.0000       4.131372       112.4204 
 1073   0.0000       4.135174       112.5238 
 1074   0.0000       4.140280       112.6628 
 1075   0.0000       4.143120       112.7400 
 1076   0.0000       4.152378       112.9920 
 1077   0.0000       4.154284       113.0438 
 1078   0.0000       4.163145       113.2849 
 1079   0.0000       4.167578       113.4056 
 1080   0.0000       4.169745       113.4645 
 1081   0.0000       4.182202       113.8035 
 1082   0.0000       4.184112       113.8555 
 1083   0.0000       4.186554       113.9219 
 1084   0.0000       4.193523       114.1116 
 1085   0.0000       4.197931       114.2315 
 1086   0.0000       4.203126       114.3729 
 1087   0.0000       4.205751       114.4443 
 1088   0.0000       4.211843       114.6101 
 1089   0.0000       4.214285       114.6765 
 1090   0.0000       4.222205       114.8920 
 1091   0.0000       4.225371       114.9782 
 1092   0.0000       4.227205       115.0281 
 1093   0.0000       4.235816       115.2624 
 1094   0.0000       4.239409       115.3602 
 1095   0.0000       4.242230       115.4369 
 1096   0.0000       4.248758       115.6146 
 1097   0.0000       4.250980       115.6750 
 1098   0.0000       4.253837       115.7528 
 1099   0.0000       4.256284       115.8194 
 1100   0.0000       4.256873       115.8354 
 1101   0.0000       4.265049       116.0579 
 1102   0.0000       4.269216       116.1713 
 1103   0.0000       4.273241       116.2808 
 1104   0.0000       4.278265       116.4175 
 1105   0.0000       4.283100       116.5491 
 1106   0.0000       4.290333       116.7459 
 1107   0.0000       4.295516       116.8869 
 1108   0.0000       4.302367       117.0734 
 1109   0.0000       4.304484       117.1310 
 1110   0.0000       4.307231       117.2057 
 1111   0.0000       4.310823       117.3034 
 1112   0.0000       4.315982       117.4438 
 1113   0.0000       4.316888       117.4685 
 1114   0.0000       4.321541       117.5951 
 1115   0.0000       4.325011       117.6895 
 1116   0.0000       4.330402       117.8362 
 1117   0.0000       4.333671       117.9252 
 1118   0.0000       4.337948       118.0416 
 1119   0.0000       4.347449       118.3001 
 1120   0.0000       4.351431       118.4085 
 1121   0.0000       4.362468       118.7088 
 1122   0.0000       4.366360       118.8147 
 1123   0.0000       4.373258       119.0024 
 1124   0.0000       4.378743       119.1517 
 1125   0.0000       4.382799       119.2620 
 1126   0.0000       4.388308       119.4119 
 1127   0.0000       4.394430       119.5785 
 1128   0.0000       4.395081       119.5962 
 1129   0.0000       4.400554       119.7452 
 1130   0.0000       4.405398       119.8770 
 1131   0.0000       4.406584       119.9092 
 1132   0.0000       4.415128       120.1417 
 1133   0.0000       4.417941       120.2183 
 1134   0.0000       4.424327       120.3921 
 1135   0.0000       4.429281       120.5269 
 1136   0.0000       4.438271       120.7715 
 1137   0.0000       4.444207       120.9330 
 1138   0.0000       4.459227       121.3417 
 1139   0.0000       4.466675       121.5444 
 1140   0.0000       4.468912       121.6053 
 1141   0.0000       4.477374       121.8355 
 1142   0.0000       4.484672       122.0341 
 1143   0.0000       4.499353       122.4336 
 1144   0.0000       4.503728       122.5527 
 1145   0.0000       4.510527       122.7377 
 1146   0.0000       4.517820       122.9361 
 1147   0.0000       4.522277       123.0574 
 1148   0.0000       4.529443       123.2524 
 1149   0.0000       4.538070       123.4872 
 1150   0.0000       4.543447       123.6335 
 1151   0.0000       4.552587       123.8822 
 1152   0.0000       4.554352       123.9302 
 1153   0.0000       4.559950       124.0825 
 1154   0.0000       4.569856       124.3521 
 1155   0.0000       4.572598       124.4267 
 1156   0.0000       4.576050       124.5207 
 1157   0.0000       4.585934       124.7896 
 1158   0.0000       4.589281       124.8807 
 1159   0.0000       4.595353       125.0459 
 1160   0.0000       4.599266       125.1524 
 1161   0.0000       4.604911       125.3060 
 1162   0.0000       4.614457       125.5657 
 1163   0.0000       4.620218       125.7225 
 1164   0.0000       4.622794       125.7926 
 1165   0.0000       4.634628       126.1146 
 1166   0.0000       4.636473       126.1648 
 1167   0.0000       4.644833       126.3923 
 1168   0.0000       4.654284       126.6495 
 1169   0.0000       4.655778       126.6902 
 1170   0.0000       4.668487       127.0360 
 1171   0.0000       4.670552       127.0922 
 1172   0.0000       4.675334       127.2223 
 1173   0.0000       4.692649       127.6935 
 1174   0.0000       4.706682       128.0753 
 1175   0.0000       4.718958       128.4094 
 1176   0.0000       4.725585       128.5897 
 1177   0.0000       4.725953       128.5997 
 1178   0.0000       4.730899       128.7343 
 1179   0.0000       4.731515       128.7511 
 1180   0.0000       4.738592       128.9437 
 1181   0.0000       4.747791       129.1940 
 1182   0.0000       4.761252       129.5603 
 1183   0.0000       4.763840       129.6307 
 1184   0.0000       4.772824       129.8751 
 1185   0.0000       4.777071       129.9907 
 1186   0.0000       4.780902       130.0949 
 1187   0.0000       4.782315       130.1334 
 1188   0.0000       4.790350       130.3520 
 1189   0.0000       4.794974       130.4779 
 1190   0.0000       4.800110       130.6176 
 1191   0.0000       4.810115       130.8899 
 1192   0.0000       4.814195       131.0009 
 1193   0.0000       4.830368       131.4410 
 1194   0.0000       4.837606       131.6379 
 1195   0.0000       4.840859       131.7265 
 1196   0.0000       4.849614       131.9647 
 1197   0.0000       4.854628       132.1011 
 1198   0.0000       4.868739       132.4851 
 1199   0.0000       4.872562       132.5891 
 1200   0.0000       4.877664       132.7280 
 1201   0.0000       4.890057       133.0652 
 1202   0.0000       4.895502       133.2134 
 1203   0.0000       4.922485       133.9476 
 1204   0.0000       4.924294       133.9968 
 1205   0.0000       4.943258       134.5129 
 1206   0.0000       4.949601       134.6855 
 1207   0.0000       4.973444       135.3343 
 1208   0.0000       5.008179       136.2795 
 1209   0.0000       5.030970       136.8996 
 1210   0.0000       5.040388       137.1559 
 1211   0.0000       5.048113       137.3661 
 1212   0.0000       5.054574       137.5419 
 1213   0.0000       5.062812       137.7661 
 1214   0.0000       5.094299       138.6229 
 1215   0.0000       5.096815       138.6914 
 1216   0.0000       5.098965       138.7499 
 1217   0.0000       5.107900       138.9930 
 1218   0.0000       5.114460       139.1715 
 1219   0.0000       5.118166       139.2724 
 1220   0.0000       5.162922       140.4902 
 1221   0.0000       5.167944       140.6269 
 1222   0.0000       5.175341       140.8282 
 1223   0.0000       5.182198       141.0148 
 1224   0.0000       5.190673       141.2454 
 1225   0.0000       5.209596       141.7603 
 1226   0.0000       5.225257       142.1865 
 1227   0.0000       5.233532       142.4116 
 1228   0.0000       5.238990       142.5602 
 1229   0.0000       5.253923       142.9665 
 1230   0.0000       5.255236       143.0022 
 1231   0.0000       5.259882       143.1287 
 1232   0.0000       5.266831       143.3178 
 1233   0.0000       5.267702       143.3414 
 1234   0.0000       5.273543       143.5004 
 1235   0.0000       5.279967       143.6752 
 1236   0.0000       5.282522       143.7447 
 1237   0.0000       5.298514       144.1799 
 1238   0.0000       5.303819       144.3243 
 1239   0.0000       5.309845       144.4882 
 1240   0.0000       5.314413       144.6125 
 1241   0.0000       5.317923       144.7080 
 1242   0.0000       5.324253       144.8803 
 1243   0.0000       5.330966       145.0630 
 1244   0.0000       5.352520       145.6495 
 1245   0.0000       5.380481       146.4103 
 1246   0.0000       5.382289       146.4595 
 1247   0.0000       5.386502       146.5742 
 1248   0.0000       5.392939       146.7493 
 1249   0.0000       5.405704       147.0967 
 1250   0.0000       5.409899       147.2108 
 1251   0.0000       5.419857       147.4818 
 1252   0.0000       5.431251       147.7919 
 1253   0.0000       5.434268       147.8739 
 1254   0.0000       5.444350       148.1483 
 1255   0.0000       5.456417       148.4767 
 1256   0.0000       5.463659       148.6737 
 1257   0.0000       5.484450       149.2395 
 1258   0.0000       5.487462       149.3214 
 1259   0.0000       5.498654       149.6260 
 1260   0.0000      23.253997       632.7734 
 1261   0.0000      23.311244       634.3312 
 1262   0.0000      23.324588       634.6943 
 1263   0.0000      23.343119       635.1986 
 1264   0.0000      23.356295       635.5571 
 1265   0.0000      23.405071       636.8844 
 1266   0.0000      23.554202       640.9424 
 1267   0.0000      23.567557       641.3058 
 1268   0.0000      23.595751       642.0730 
 1269   0.0000      23.602502       642.2567 
 1270   0.0000      23.609343       642.4429 
 1271   0.0000      23.615501       642.6105 
 1272   0.0000      23.626646       642.9137 
 1273   0.0000      23.633917       643.1116 
 1274   0.0000      23.640371       643.2872 
 1275   0.0000      23.643300       643.3669 
 1276   0.0000      23.645886       643.4373 
 1277   0.0000      23.646399       643.4512 
 1278   0.0000      23.654788       643.6795 
 1279   0.0000      23.671272       644.1281 
 1280   0.0000      23.683322       644.4559 
 1281   0.0000      23.686731       644.5487 
 1282   0.0000      23.703197       644.9968 
 1283   0.0000      23.719398       645.4376 
 1284   0.0000      23.721973       645.5077 
 1285   0.0000      23.726626       645.6343 
 1286   0.0000      23.760867       646.5661 
 1287   0.0000      23.777770       647.0260 
 1288   0.0000      23.784363       647.2054 
 1289   0.0000      23.816158       648.0706 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.141489
   1 C :   -0.206738
   2 C :   -0.173851
   3 C :   -0.130368
   4 C :   -0.166147
   5 H :    0.088967
   6 H :    0.076550
   7 H :    0.088005
   8 H :    0.090395
   9 H :    0.079719
  10 H :    0.088079
  11 H :    0.081861
  12 H :    0.075016
  13 H :    0.070848
  14 H :    0.091892
  15 C :   -0.207686
  16 C :   -0.198884
  17 C :   -0.135332
  18 C :   -0.177168
  19 C :   -0.085958
  20 H :    0.098071
  21 H :    0.075443
  22 H :    0.076659
  23 H :    0.077431
  24 H :    0.085069
  25 H :    0.081843
  26 H :    0.082478
  27 H :    0.089696
  28 H :    0.056981
  29 H :    0.090081
  30 C :   -0.114237
  31 C :   -0.145590
  32 C :   -0.158931
  33 C :   -0.179500
  34 C :   -0.132861
  35 H :    0.051176
  36 H :    0.039011
  37 H :    0.070553
  38 H :    0.073405
  39 H :    0.071736
  40 H :    0.093281
  41 H :    0.079556
  42 H :    0.083331
  43 H :    0.070827
  44 H :    0.089764
  45 C :   -0.224516
  46 C :   -0.084871
  47 C :   -0.184968
  48 C :   -0.106072
  49 C :   -0.134251
  50 H :    0.080610
  51 H :    0.090512
  52 H :    0.085083
  53 H :    0.062382
  54 H :    0.083888
  55 H :    0.073411
  56 H :    0.072818
  57 H :    0.015881
  58 H :    0.084245
  59 H :    0.080639
  60 C :   -0.193684
  61 C :   -0.146827
  62 C :   -0.166337
  63 C :   -0.118433
  64 C :   -0.134158
  65 H :    0.085487
  66 H :    0.081877
  67 H :    0.074748
  68 H :    0.084532
  69 H :    0.086001
  70 H :    0.079173
  71 H :    0.071870
  72 H :    0.022221
  73 H :    0.082358
  74 H :    0.082023
  75 C :   -0.141469
  76 C :   -0.146491
  77 C :   -0.179259
  78 C :   -0.148480
  79 C :   -0.204615
  80 H :    0.076747
  81 H :    0.083878
  82 H :    0.072015
  83 H :    0.095185
  84 H :    0.085428
  85 H :    0.080161
  86 H :    0.106713
  87 H :    0.061005
  88 H :    0.070141
  89 H :    0.090411
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.231245
   1 C :   -0.226244
   2 C :   -0.256584
   3 C :   -0.253158
   4 C :   -0.244834
   5 H :    0.113783
   6 H :    0.119046
   7 H :    0.120588
   8 H :    0.119372
   9 H :    0.125601
  10 H :    0.123602
  11 H :    0.122632
  12 H :    0.127274
  13 H :    0.115830
  14 H :    0.119717
  15 C :   -0.246692
  16 C :   -0.263913
  17 C :   -0.229481
  18 C :   -0.225330
  19 C :   -0.259173
  20 H :    0.125316
  21 H :    0.135712
  22 H :    0.122844
  23 H :    0.120890
  24 H :    0.110599
  25 H :    0.126915
  26 H :    0.119050
  27 H :    0.118241
  28 H :    0.111690
  29 H :    0.126482
  30 C :   -0.253669
  31 C :   -0.239245
  32 C :   -0.238501
  33 C :   -0.238732
  34 C :   -0.250318
  35 H :    0.116083
  36 H :    0.126725
  37 H :    0.129736
  38 H :    0.116003
  39 H :    0.121897
  40 H :    0.120521
  41 H :    0.119080
  42 H :    0.118687
  43 H :    0.126631
  44 H :    0.123203
  45 C :   -0.233879
  46 C :   -0.222355
  47 C :   -0.224257
  48 C :   -0.257280
  49 C :   -0.235797
  50 H :    0.122600
  51 H :    0.116983
  52 H :    0.108944
  53 H :    0.123624
  54 H :    0.105842
  55 H :    0.121564
  56 H :    0.114866
  57 H :    0.134041
  58 H :    0.113981
  59 H :    0.119308
  60 C :   -0.240015
  61 C :   -0.240427
  62 C :   -0.250854
  63 C :   -0.258577
  64 C :   -0.238801
  65 H :    0.124303
  66 H :    0.125860
  67 H :    0.122321
  68 H :    0.119984
  69 H :    0.125478
  70 H :    0.118514
  71 H :    0.128163
  72 H :    0.126151
  73 H :    0.122824
  74 H :    0.124011
  75 C :   -0.241876
  76 C :   -0.252682
  77 C :   -0.243987
  78 C :   -0.240050
  79 C :   -0.241857
  80 H :    0.118548
  81 H :    0.119295
  82 H :    0.129821
  83 H :    0.122058
  84 H :    0.119048
  85 H :    0.124617
  86 H :    0.120146
  87 H :    0.127417
  88 H :    0.116771
  89 H :    0.118980

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.772634  s :     2.772634
      pz      :     1.005937  p :     3.030208
      px      :     1.018364
      py      :     1.005907
      dz2     :     0.098709  d :     0.388891
      dxz     :     0.071821
      dyz     :     0.083745
      dx2y2   :     0.103705
      dxy     :     0.030912
      f0      :     0.006321  f :     0.039510
      f+1     :     0.007365
      f-1     :     0.006144
      f+2     :     0.005005
      f-2     :     0.007885
      f+3     :     0.003849
      f-3     :     0.002940
  1 C s       :     2.792879  s :     2.792879
      pz      :     0.997640  p :     3.021956
      px      :     1.015984
      py      :     1.008332
      dz2     :     0.054260  d :     0.374480
      dxz     :     0.090986
      dyz     :     0.094742
      dx2y2   :     0.053484
      dxy     :     0.081008
      f0      :     0.005379  f :     0.036930
      f+1     :     0.005096
      f-1     :     0.006707
      f+2     :     0.004466
      f-2     :     0.005393
      f+3     :     0.003809
      f-3     :     0.006080
  2 C s       :     2.770340  s :     2.770340
      pz      :     1.024337  p :     3.038793
      px      :     1.005972
      py      :     1.008484
      dz2     :     0.104040  d :     0.405424
      dxz     :     0.091871
      dyz     :     0.077413
      dx2y2   :     0.097734
      dxy     :     0.034366
      f0      :     0.006502  f :     0.042027
      f+1     :     0.007995
      f-1     :     0.009831
      f+2     :     0.004957
      f-2     :     0.005742
      f+3     :     0.003493
      f-3     :     0.003507
  3 C s       :     2.769396  s :     2.769396
      pz      :     1.005646  p :     3.017006
      px      :     1.005182
      py      :     1.006179
      dz2     :     0.079964  d :     0.424452
      dxz     :     0.111182
      dyz     :     0.097665
      dx2y2   :     0.060797
      dxy     :     0.074844
      f0      :     0.009186  f :     0.042305
      f+1     :     0.005330
      f-1     :     0.007157
      f+2     :     0.005224
      f-2     :     0.005780
      f+3     :     0.004000
      f-3     :     0.005628
  4 C s       :     2.766230  s :     2.766230
      pz      :     0.999442  p :     3.028807
      px      :     1.021285
      py      :     1.008081
      dz2     :     0.099939  d :     0.408536
      dxz     :     0.087172
      dyz     :     0.065780
      dx2y2   :     0.056011
      dxy     :     0.099633
      f0      :     0.007553  f :     0.041260
      f+1     :     0.005558
      f-1     :     0.007199
      f+2     :     0.005455
      f-2     :     0.004335
      f+3     :     0.004572
      f-3     :     0.006590
  5 H s       :     0.823558  s :     0.823558
      pz      :     0.013206  p :     0.062659
      px      :     0.035087
      py      :     0.014366
  6 H s       :     0.819563  s :     0.819563
      pz      :     0.014811  p :     0.061391
      px      :     0.014349
      py      :     0.032232
  7 H s       :     0.824675  s :     0.824675
      pz      :     0.021437  p :     0.054737
      px      :     0.015903
      py      :     0.017397
  8 H s       :     0.822251  s :     0.822251
      pz      :     0.016893  p :     0.058377
      px      :     0.023932
      py      :     0.017552
  9 H s       :     0.819328  s :     0.819328
      pz      :     0.013229  p :     0.055072
      px      :     0.029764
      py      :     0.012079
 10 H s       :     0.815947  s :     0.815947
      pz      :     0.013071  p :     0.060452
      px      :     0.013534
      py      :     0.033846
 11 H s       :     0.822225  s :     0.822225
      pz      :     0.017708  p :     0.055143
      px      :     0.025656
      py      :     0.011779
 12 H s       :     0.816096  s :     0.816096
      pz      :     0.015890  p :     0.056630
      px      :     0.020775
      py      :     0.019964
 13 H s       :     0.819171  s :     0.819171
      pz      :     0.015023  p :     0.064999
      px      :     0.024859
      py      :     0.025116
 14 H s       :     0.822707  s :     0.822707
      pz      :     0.026684  p :     0.057576
      px      :     0.018502
      py      :     0.012390
 15 C s       :     2.777333  s :     2.777333
      pz      :     1.002693  p :     3.020289
      px      :     1.010254
      py      :     1.007342
      dz2     :     0.060731  d :     0.406361
      dxz     :     0.107851
      dyz     :     0.076642
      dx2y2   :     0.079848
      dxy     :     0.081289
      f0      :     0.007725  f :     0.042709
      f+1     :     0.006623
      f-1     :     0.003642
      f+2     :     0.003729
      f-2     :     0.008932
      f+3     :     0.008279
      f-3     :     0.003778
 16 C s       :     2.769770  s :     2.769770
      pz      :     1.017122  p :     3.016820
      px      :     0.994491
      py      :     1.005208
      dz2     :     0.121941  d :     0.432646
      dxz     :     0.095392
      dyz     :     0.069440
      dx2y2   :     0.070572
      dxy     :     0.075300
      f0      :     0.008095  f :     0.044677
      f+1     :     0.007610
      f-1     :     0.008241
      f+2     :     0.007100
      f-2     :     0.006869
      f+3     :     0.001929
      f-3     :     0.004833
 17 C s       :     2.769514  s :     2.769514
      pz      :     1.021967  p :     3.034501
      px      :     1.001953
      py      :     1.010581
      dz2     :     0.056523  d :     0.384467
      dxz     :     0.092683
      dyz     :     0.100061
      dx2y2   :     0.058795
      dxy     :     0.076406
      f0      :     0.008950  f :     0.040999
      f+1     :     0.006326
      f-1     :     0.003922
      f+2     :     0.007005
      f-2     :     0.005967
      f+3     :     0.005781
      f-3     :     0.003048
 18 C s       :     2.780118  s :     2.780118
      pz      :     1.011717  p :     3.023463
      px      :     0.994986
      py      :     1.016760
      dz2     :     0.089373  d :     0.384040
      dxz     :     0.106012
      dyz     :     0.064221
      dx2y2   :     0.088018
      dxy     :     0.036416
      f0      :     0.006552  f :     0.037709
      f+1     :     0.006039
      f-1     :     0.008316
      f+2     :     0.004505
      f-2     :     0.005069
      f+3     :     0.003232
      f-3     :     0.003996
 19 C s       :     2.758668  s :     2.758668
      pz      :     1.012158  p :     3.037289
      px      :     0.999855
      py      :     1.025276
      dz2     :     0.091327  d :     0.418661
      dxz     :     0.076475
      dyz     :     0.101008
      dx2y2   :     0.072953
      dxy     :     0.076899
      f0      :     0.007821  f :     0.044555
      f+1     :     0.009789
      f-1     :     0.004995
      f+2     :     0.007352
      f-2     :     0.004503
      f+3     :     0.004265
      f-3     :     0.005831
 20 H s       :     0.820388  s :     0.820388
      pz      :     0.013772  p :     0.054296
      px      :     0.012322
      py      :     0.028202
 21 H s       :     0.811874  s :     0.811874
      pz      :     0.017953  p :     0.052414
      px      :     0.018617
      py      :     0.015844
 22 H s       :     0.824662  s :     0.824662
      pz      :     0.010835  p :     0.052494
      px      :     0.025552
      py      :     0.016107
 23 H s       :     0.822707  s :     0.822707
      pz      :     0.012068  p :     0.056403
      px      :     0.012839
      py      :     0.031497
 24 H s       :     0.823514  s :     0.823514
      pz      :     0.020364  p :     0.065887
      px      :     0.024451
      py      :     0.021071
 25 H s       :     0.814714  s :     0.814714
      pz      :     0.017567  p :     0.058371
      px      :     0.013251
      py      :     0.027553
 26 H s       :     0.821839  s :     0.821839
      pz      :     0.012111  p :     0.059111
      px      :     0.013249
      py      :     0.033751
 27 H s       :     0.823659  s :     0.823659
      pz      :     0.016579  p :     0.058100
      px      :     0.028269
      py      :     0.013251
 28 H s       :     0.819502  s :     0.819502
      pz      :     0.023053  p :     0.068807
      px      :     0.015632
      py      :     0.030122
 29 H s       :     0.824171  s :     0.824171
      pz      :     0.010133  p :     0.049348
      px      :     0.024024
      py      :     0.015190
 30 C s       :     2.770391  s :     2.770391
      pz      :     1.013712  p :     3.029570
      px      :     0.992602
      py      :     1.023256
      dz2     :     0.110471  d :     0.412022
      dxz     :     0.104145
      dyz     :     0.062696
      dx2y2   :     0.041220
      dxy     :     0.093490
      f0      :     0.007325  f :     0.041686
      f+1     :     0.007504
      f-1     :     0.007121
      f+2     :     0.006411
      f-2     :     0.006078
      f+3     :     0.003943
      f-3     :     0.003304
 31 C s       :     2.782508  s :     2.782508
      pz      :     0.996735  p :     3.034422
      px      :     1.005226
      py      :     1.032461
      dz2     :     0.085201  d :     0.382422
      dxz     :     0.096017
      dyz     :     0.047122
      dx2y2   :     0.085314
      dxy     :     0.068768
      f0      :     0.003551  f :     0.039892
      f+1     :     0.009195
      f-1     :     0.004424
      f+2     :     0.004744
      f-2     :     0.007016
      f+3     :     0.005619
      f-3     :     0.005344
 32 C s       :     2.780361  s :     2.780361
      pz      :     1.001181  p :     3.028495
      px      :     1.002014
      py      :     1.025300
      dz2     :     0.089446  d :     0.389737
      dxz     :     0.079658
      dyz     :     0.084952
      dx2y2   :     0.056134
      dxy     :     0.079547
      f0      :     0.006552  f :     0.039908
      f+1     :     0.008747
      f-1     :     0.003577
      f+2     :     0.009079
      f-2     :     0.003858
      f+3     :     0.003749
      f-3     :     0.004347
 33 C s       :     2.776150  s :     2.776150
      pz      :     0.998603  p :     3.024034
      px      :     1.005025
      py      :     1.020407
      dz2     :     0.082676  d :     0.398158
      dxz     :     0.116736
      dyz     :     0.047679
      dx2y2   :     0.099803
      dxy     :     0.051264
      f0      :     0.006524  f :     0.040390
      f+1     :     0.006002
      f-1     :     0.006987
      f+2     :     0.004269
      f-2     :     0.006044
      f+3     :     0.004699
      f-3     :     0.005865
 34 C s       :     2.770183  s :     2.770183
      pz      :     1.005795  p :     3.024453
      px      :     1.004525
      py      :     1.014133
      dz2     :     0.071798  d :     0.412846
      dxz     :     0.096520
      dyz     :     0.102741
      dx2y2   :     0.063839
      dxy     :     0.077949
      f0      :     0.009795  f :     0.042835
      f+1     :     0.007140
      f-1     :     0.004004
      f+2     :     0.006019
      f-2     :     0.005438
      f+3     :     0.006929
      f-3     :     0.003511
 35 H s       :     0.818112  s :     0.818112
      pz      :     0.015062  p :     0.065804
      px      :     0.018228
      py      :     0.032515
 36 H s       :     0.820607  s :     0.820607
      pz      :     0.011006  p :     0.052668
      px      :     0.023249
      py      :     0.018412
 37 H s       :     0.817786  s :     0.817786
      pz      :     0.027530  p :     0.052478
      px      :     0.011791
      py      :     0.013157
 38 H s       :     0.816473  s :     0.816473
      pz      :     0.014769  p :     0.067524
      px      :     0.017760
      py      :     0.034995
 39 H s       :     0.815058  s :     0.815058
      pz      :     0.021095  p :     0.063045
      px      :     0.014620
      py      :     0.027330
 40 H s       :     0.823354  s :     0.823354
      pz      :     0.011421  p :     0.056126
      px      :     0.026074
      py      :     0.018631
 41 H s       :     0.819819  s :     0.819819
      pz      :     0.013544  p :     0.061101
      px      :     0.013418
      py      :     0.034139
 42 H s       :     0.824435  s :     0.824435
      pz      :     0.022186  p :     0.056878
      px      :     0.021926
      py      :     0.012766
 43 H s       :     0.817699  s :     0.817699
      pz      :     0.014367  p :     0.055670
      px      :     0.020235
      py      :     0.021067
 44 H s       :     0.820436  s :     0.820436
      pz      :     0.020912  p :     0.056361
      px      :     0.011992
      py      :     0.023457
 45 C s       :     2.800125  s :     2.800125
      pz      :     1.019133  p :     3.016828
      px      :     0.999692
      py      :     0.998003
      dz2     :     0.093405  d :     0.380563
      dxz     :     0.062920
      dyz     :     0.035600
      dx2y2   :     0.090338
      dxy     :     0.098300
      f0      :     0.005299  f :     0.036364
      f+1     :     0.003965
      f-1     :     0.001533
      f+2     :     0.005391
      f-2     :     0.007055
      f+3     :     0.007452
      f-3     :     0.005669
 46 C s       :     2.778259  s :     2.778259
      pz      :     1.024655  p :     3.036584
      px      :     1.010815
      py      :     1.001114
      dz2     :     0.039802  d :     0.370124
      dxz     :     0.096147
      dyz     :     0.078199
      dx2y2   :     0.085962
      dxy     :     0.070015
      f0      :     0.002983  f :     0.037388
      f+1     :     0.005898
      f-1     :     0.005904
      f+2     :     0.004974
      f-2     :     0.003783
      f+3     :     0.008170
      f-3     :     0.005676
 47 C s       :     2.772859  s :     2.772859
      pz      :     1.019576  p :     3.034848
      px      :     1.006018
      py      :     1.009253
      dz2     :     0.077149  d :     0.378273
      dxz     :     0.069574
      dyz     :     0.054781
      dx2y2   :     0.081378
      dxy     :     0.095391
      f0      :     0.005397  f :     0.038278
      f+1     :     0.002852
      f-1     :     0.003155
      f+2     :     0.006572
      f-2     :     0.006296
      f+3     :     0.007843
      f-3     :     0.006163
 48 C s       :     2.761435  s :     2.761435
      pz      :     1.015671  p :     3.035663
      px      :     1.005784
      py      :     1.014208
      dz2     :     0.078741  d :     0.417668
      dxz     :     0.089089
      dyz     :     0.046729
      dx2y2   :     0.114474
      dxy     :     0.088634
      f0      :     0.004446  f :     0.042514
      f+1     :     0.007664
      f-1     :     0.003178
      f+2     :     0.006971
      f-2     :     0.004650
      f+3     :     0.006352
      f-3     :     0.009253
 49 C s       :     2.778782  s :     2.778782
      pz      :     1.022081  p :     3.027350
      px      :     0.997740
      py      :     1.007529
      dz2     :     0.057769  d :     0.389429
      dxz     :     0.090874
      dyz     :     0.072673
      dx2y2   :     0.064627
      dxy     :     0.103487
      f0      :     0.003457  f :     0.040236
      f+1     :     0.004497
      f-1     :     0.007853
      f+2     :     0.003218
      f-2     :     0.005956
      f+3     :     0.006112
      f-3     :     0.009144
 50 H s       :     0.825585  s :     0.825585
      pz      :     0.012305  p :     0.051814
      px      :     0.013565
      py      :     0.025945
 51 H s       :     0.825803  s :     0.825803
      pz      :     0.033379  p :     0.057215
      px      :     0.011219
      py      :     0.012618
 52 H s       :     0.822983  s :     0.822983
      pz      :     0.027279  p :     0.068073
      px      :     0.025347
      py      :     0.015447
 53 H s       :     0.818776  s :     0.818776
      pz      :     0.023320  p :     0.057600
      px      :     0.013242
      py      :     0.021039
 54 H s       :     0.824594  s :     0.824594
      pz      :     0.020899  p :     0.069564
      px      :     0.022187
      py      :     0.026478
 55 H s       :     0.820409  s :     0.820409
      pz      :     0.033441  p :     0.058027
      px      :     0.012677
      py      :     0.011909
 56 H s       :     0.818934  s :     0.818934
      pz      :     0.018346  p :     0.066200
      px      :     0.015184
      py      :     0.032670
 57 H s       :     0.810753  s :     0.810753
      pz      :     0.028633  p :     0.055206
      px      :     0.014427
      py      :     0.012146
 58 H s       :     0.822501  s :     0.822501
      pz      :     0.029551  p :     0.063517
      px      :     0.017351
      py      :     0.016615
 59 H s       :     0.826013  s :     0.826013
      pz      :     0.017948  p :     0.054679
      px      :     0.020094
      py      :     0.016637
 60 C s       :     2.793599  s :     2.793599
      pz      :     1.006690  p :     3.016031
      px      :     1.004486
      py      :     1.004855
      dz2     :     0.075034  d :     0.390247
      dxz     :     0.102375
      dyz     :     0.076519
      dx2y2   :     0.064881
      dxy     :     0.071438
      f0      :     0.008343  f :     0.040139
      f+1     :     0.006381
      f-1     :     0.002786
      f+2     :     0.006826
      f-2     :     0.007271
      f+3     :     0.004185
      f-3     :     0.004349
 61 C s       :     2.774248  s :     2.774248
      pz      :     1.002974  p :     3.023141
      px      :     1.007049
      py      :     1.013118
      dz2     :     0.098069  d :     0.401079
      dxz     :     0.089932
      dyz     :     0.044823
      dx2y2   :     0.103433
      dxy     :     0.064823
      f0      :     0.003589  f :     0.041959
      f+1     :     0.008348
      f-1     :     0.005480
      f+2     :     0.004941
      f-2     :     0.007598
      f+3     :     0.004696
      f-3     :     0.007307
 62 C s       :     2.753216  s :     2.753216
      pz      :     1.021289  p :     3.033134
      px      :     0.996569
      py      :     1.015276
      dz2     :     0.086801  d :     0.419980
      dxz     :     0.087905
      dyz     :     0.087511
      dx2y2   :     0.052036
      dxy     :     0.105728
      f0      :     0.006743  f :     0.044525
      f+1     :     0.009044
      f-1     :     0.004269
      f+2     :     0.008476
      f-2     :     0.005466
      f+3     :     0.006140
      f-3     :     0.004387
 63 C s       :     2.761586  s :     2.761586
      pz      :     1.003053  p :     3.022014
      px      :     1.005269
      py      :     1.013692
      dz2     :     0.101958  d :     0.429394
      dxz     :     0.114994
      dyz     :     0.052207
      dx2y2   :     0.096274
      dxy     :     0.063962
      f0      :     0.006771  f :     0.045583
      f+1     :     0.009111
      f-1     :     0.006359
      f+2     :     0.005465
      f-2     :     0.005471
      f+3     :     0.004175
      f-3     :     0.008230
 64 C s       :     2.770696  s :     2.770696
      pz      :     1.003992  p :     3.025557
      px      :     1.008707
      py      :     1.012858
      dz2     :     0.091883  d :     0.400313
      dxz     :     0.076848
      dyz     :     0.057373
      dx2y2   :     0.075653
      dxy     :     0.098555
      f0      :     0.004525  f :     0.042235
      f+1     :     0.005739
      f-1     :     0.006734
      f+2     :     0.008621
      f-2     :     0.004044
      f+3     :     0.007502
      f-3     :     0.005070
 65 H s       :     0.820910  s :     0.820910
      pz      :     0.018012  p :     0.054787
      px      :     0.022086
      py      :     0.014689
 66 H s       :     0.823705  s :     0.823705
      pz      :     0.011644  p :     0.050435
      px      :     0.011365
      py      :     0.027426
 67 H s       :     0.817982  s :     0.817982
      pz      :     0.012748  p :     0.059697
      px      :     0.013251
      py      :     0.033698
 68 H s       :     0.822878  s :     0.822878
      pz      :     0.029653  p :     0.057138
      px      :     0.012367
      py      :     0.015118
 69 H s       :     0.817252  s :     0.817252
      pz      :     0.011809  p :     0.057270
      px      :     0.022747
      py      :     0.022714
 70 H s       :     0.815048  s :     0.815048
      pz      :     0.021769  p :     0.066437
      px      :     0.017913
      py      :     0.026755
 71 H s       :     0.821679  s :     0.821679
      pz      :     0.023410  p :     0.050158
      px      :     0.014657
      py      :     0.012092
 72 H s       :     0.811714  s :     0.811714
      pz      :     0.013193  p :     0.062135
      px      :     0.014356
      py      :     0.034586
 73 H s       :     0.817040  s :     0.817040
      pz      :     0.029714  p :     0.060136
      px      :     0.013158
      py      :     0.017264
 74 H s       :     0.815897  s :     0.815897
      pz      :     0.013100  p :     0.060092
      px      :     0.017992
      py      :     0.029000
 75 C s       :     2.770568  s :     2.770568
      pz      :     1.015130  p :     3.025421
      px      :     1.006779
      py      :     1.003511
      dz2     :     0.084024  d :     0.406006
      dxz     :     0.114948
      dyz     :     0.052177
      dx2y2   :     0.105170
      dxy     :     0.049688
      f0      :     0.006221  f :     0.039881
      f+1     :     0.005552
      f-1     :     0.006480
      f+2     :     0.005940
      f-2     :     0.005001
      f+3     :     0.005878
      f-3     :     0.004809
 76 C s       :     2.771590  s :     2.771590
      pz      :     1.004061  p :     3.022368
      px      :     1.003783
      py      :     1.014524
      dz2     :     0.080587  d :     0.416438
      dxz     :     0.067402
      dyz     :     0.106956
      dx2y2   :     0.095663
      dxy     :     0.065830
      f0      :     0.006683  f :     0.042286
      f+1     :     0.005905
      f-1     :     0.005866
      f+2     :     0.004477
      f-2     :     0.008280
      f+3     :     0.006375
      f-3     :     0.004699
 77 C s       :     2.781579  s :     2.781579
      pz      :     1.010152  p :     3.020194
      px      :     1.003697
      py      :     1.006345
      dz2     :     0.073267  d :     0.402323
      dxz     :     0.067327
      dyz     :     0.083109
      dx2y2   :     0.067024
      dxy     :     0.111597
      f0      :     0.004231  f :     0.039890
      f+1     :     0.005318
      f-1     :     0.005550
      f+2     :     0.006215
      f-2     :     0.005714
      f+3     :     0.004739
      f-3     :     0.008122
 78 C s       :     2.783753  s :     2.783753
      pz      :     1.009071  p :     3.034508
      px      :     1.008023
      py      :     1.017413
      dz2     :     0.064596  d :     0.382524
      dxz     :     0.073142
      dyz     :     0.094128
      dx2y2   :     0.077343
      dxy     :     0.073315
      f0      :     0.004934  f :     0.039264
      f+1     :     0.004287
      f-1     :     0.006959
      f+2     :     0.005140
      f-2     :     0.006698
      f+3     :     0.006209
      f-3     :     0.005038
 79 C s       :     2.779473  s :     2.779473
      pz      :     1.008156  p :     3.028176
      px      :     1.008504
      py      :     1.011517
      dz2     :     0.099278  d :     0.394905
      dxz     :     0.048608
      dyz     :     0.061223
      dx2y2   :     0.086218
      dxy     :     0.099577
      f0      :     0.004866  f :     0.039304
      f+1     :     0.002389
      f-1     :     0.004286
      f+2     :     0.007428
      f-2     :     0.007330
      f+3     :     0.006671
      f-3     :     0.006333
 80 H s       :     0.821694  s :     0.821694
      pz      :     0.021947  p :     0.059758
      px      :     0.024190
      py      :     0.013622
 81 H s       :     0.820475  s :     0.820475
      pz      :     0.012508  p :     0.060230
      px      :     0.014506
      py      :     0.033216
 82 H s       :     0.817160  s :     0.817160
      pz      :     0.021583  p :     0.053019
      px      :     0.015942
      py      :     0.015494
 83 H s       :     0.821059  s :     0.821059
      pz      :     0.012681  p :     0.056883
      px      :     0.032939
      py      :     0.011263
 84 H s       :     0.822355  s :     0.822355
      pz      :     0.027436  p :     0.058597
      px      :     0.016374
      py      :     0.014787
 85 H s       :     0.823477  s :     0.823477
      pz      :     0.011816  p :     0.051906
      px      :     0.021735
      py      :     0.018355
 86 H s       :     0.821965  s :     0.821965
      pz      :     0.013143  p :     0.057889
      px      :     0.030839
      py      :     0.013907
 87 H s       :     0.812489  s :     0.812489
      pz      :     0.024853  p :     0.060093
      px      :     0.015981
      py      :     0.019259
 88 H s       :     0.822747  s :     0.822747
      pz      :     0.016186  p :     0.060482
      px      :     0.026569
      py      :     0.017727
 89 H s       :     0.823999  s :     0.823999
      pz      :     0.033827  p :     0.057021
      px      :     0.011702
      py      :     0.011492


                      *****************************
                      * 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      6.1415     6.0000    -0.1415     3.9079     3.9079    -0.0000
  1 C      6.2067     6.0000    -0.2067     3.8836     3.8836     0.0000
  2 C      6.1739     6.0000    -0.1739     3.8763     3.8763     0.0000
  3 C      6.1304     6.0000    -0.1304     3.8820     3.8820    -0.0000
  4 C      6.1661     6.0000    -0.1661     3.8989     3.8989     0.0000
  5 H      0.9110     1.0000     0.0890     0.9758     0.9758    -0.0000
  6 H      0.9234     1.0000     0.0766     0.9779     0.9779     0.0000
  7 H      0.9120     1.0000     0.0880     0.9700     0.9700     0.0000
  8 H      0.9096     1.0000     0.0904     0.9742     0.9742    -0.0000
  9 H      0.9203     1.0000     0.0797     0.9699     0.9699     0.0000
 10 H      0.9119     1.0000     0.0881     0.9743     0.9743    -0.0000
 11 H      0.9181     1.0000     0.0819     0.9777     0.9777     0.0000
 12 H      0.9250     1.0000     0.0750     0.9739     0.9739    -0.0000
 13 H      0.9292     1.0000     0.0708     0.9757     0.9757     0.0000
 14 H      0.9081     1.0000     0.0919     0.9770     0.9770     0.0000
 15 C      6.2077     6.0000    -0.2077     3.9029     3.9029    -0.0000
 16 C      6.1989     6.0000    -0.1989     3.8708     3.8708    -0.0000
 17 C      6.1353     6.0000    -0.1353     3.9103     3.9103    -0.0000
 18 C      6.1772     6.0000    -0.1772     3.9012     3.9012    -0.0000
 19 C      6.0860     6.0000    -0.0860     3.8564     3.8564     0.0000
 20 H      0.9019     1.0000     0.0981     0.9640     0.9640    -0.0000
 21 H      0.9246     1.0000     0.0754     0.9721     0.9721    -0.0000
 22 H      0.9233     1.0000     0.0767     0.9688     0.9688    -0.0000
 23 H      0.9226     1.0000     0.0774     0.9740     0.9740     0.0000
 24 H      0.9149     1.0000     0.0851     0.9847     0.9847    -0.0000
 25 H      0.9182     1.0000     0.0818     0.9804     0.9804     0.0000
 26 H      0.9175     1.0000     0.0825     0.9645     0.9645    -0.0000
 27 H      0.9103     1.0000     0.0897     0.9729     0.9729    -0.0000
 28 H      0.9430     1.0000     0.0570     0.9870     0.9870    -0.0000
 29 H      0.9099     1.0000     0.0901     0.9684     0.9684     0.0000
 30 C      6.1142     6.0000    -0.1142     3.8638     3.8638    -0.0000
 31 C      6.1456     6.0000    -0.1456     3.8972     3.8972    -0.0000
 32 C      6.1589     6.0000    -0.1589     3.8970     3.8970     0.0000
 33 C      6.1795     6.0000    -0.1795     3.9238     3.9238    -0.0000
 34 C      6.1329     6.0000    -0.1329     3.9107     3.9107    -0.0000
 35 H      0.9488     1.0000     0.0512     0.9934     0.9934     0.0000
 36 H      0.9610     1.0000     0.0390     0.9988     0.9988    -0.0000
 37 H      0.9294     1.0000     0.0706     0.9829     0.9829    -0.0000
 38 H      0.9266     1.0000     0.0734     0.9829     0.9829    -0.0000
 39 H      0.9283     1.0000     0.0717     0.9782     0.9782     0.0000
 40 H      0.9067     1.0000     0.0933     0.9727     0.9727    -0.0000
 41 H      0.9204     1.0000     0.0796     0.9733     0.9733     0.0000
 42 H      0.9167     1.0000     0.0833     0.9810     0.9810     0.0000
 43 H      0.9292     1.0000     0.0708     0.9819     0.9819    -0.0000
 44 H      0.9102     1.0000     0.0898     0.9723     0.9723    -0.0000
 45 C      6.2245     6.0000    -0.2245     3.8952     3.8952     0.0000
 46 C      6.0849     6.0000    -0.0849     3.8973     3.8973    -0.0000
 47 C      6.1850     6.0000    -0.1850     3.9098     3.9098    -0.0000
 48 C      6.1061     6.0000    -0.1061     3.8377     3.8377     0.0000
 49 C      6.1343     6.0000    -0.1343     3.8962     3.8962     0.0000
 50 H      0.9194     1.0000     0.0806     0.9722     0.9722     0.0000
 51 H      0.9095     1.0000     0.0905     0.9723     0.9723     0.0000
 52 H      0.9149     1.0000     0.0851     0.9861     0.9861    -0.0000
 53 H      0.9376     1.0000     0.0624     0.9944     0.9944    -0.0000
 54 H      0.9161     1.0000     0.0839     0.9796     0.9796    -0.0000
 55 H      0.9266     1.0000     0.0734     0.9802     0.9802    -0.0000
 56 H      0.9272     1.0000     0.0728     0.9847     0.9847     0.0000
 57 H      0.9841     1.0000     0.0159     1.0046     1.0046    -0.0000
 58 H      0.9158     1.0000     0.0842     0.9802     0.9802     0.0000
 59 H      0.9194     1.0000     0.0806     0.9710     0.9710    -0.0000
 60 C      6.1937     6.0000    -0.1937     3.8998     3.8998    -0.0000
 61 C      6.1468     6.0000    -0.1468     3.8861     3.8861    -0.0000
 62 C      6.1663     6.0000    -0.1663     3.9069     3.9069     0.0000
 63 C      6.1184     6.0000    -0.1184     3.8453     3.8453    -0.0000
 64 C      6.1342     6.0000    -0.1342     3.9067     3.9067    -0.0000
 65 H      0.9145     1.0000     0.0855     0.9756     0.9756    -0.0000
 66 H      0.9181     1.0000     0.0819     0.9747     0.9747    -0.0000
 67 H      0.9253     1.0000     0.0747     0.9785     0.9785     0.0000
 68 H      0.9155     1.0000     0.0845     0.9740     0.9740    -0.0000
 69 H      0.9140     1.0000     0.0860     0.9759     0.9759     0.0000
 70 H      0.9208     1.0000     0.0792     0.9778     0.9778     0.0000
 71 H      0.9281     1.0000     0.0719     0.9749     0.9749    -0.0000
 72 H      0.9778     1.0000     0.0222     1.0162     1.0162     0.0000
 73 H      0.9176     1.0000     0.0824     0.9791     0.9791    -0.0000
 74 H      0.9180     1.0000     0.0820     0.9738     0.9738    -0.0000
 75 C      6.1415     6.0000    -0.1415     3.9035     3.9035    -0.0000
 76 C      6.1465     6.0000    -0.1465     3.9021     3.9021     0.0000
 77 C      6.1793     6.0000    -0.1793     3.9128     3.9128     0.0000
 78 C      6.1485     6.0000    -0.1485     3.8481     3.8481     0.0000
 79 C      6.2046     6.0000    -0.2046     3.9053     3.9053     0.0000
 80 H      0.9233     1.0000     0.0767     0.9754     0.9754    -0.0000
 81 H      0.9161     1.0000     0.0839     0.9766     0.9766    -0.0000
 82 H      0.9280     1.0000     0.0720     0.9752     0.9752    -0.0000
 83 H      0.9048     1.0000     0.0952     0.9769     0.9769    -0.0000
 84 H      0.9146     1.0000     0.0854     0.9767     0.9767     0.0000
 85 H      0.9198     1.0000     0.0802     0.9709     0.9709    -0.0000
 86 H      0.8933     1.0000     0.1067     0.9667     0.9667    -0.0000
 87 H      0.9390     1.0000     0.0610     0.9828     0.9828     0.0000
 88 H      0.9299     1.0000     0.0701     0.9775     0.9775     0.0000
 89 H      0.9096     1.0000     0.0904     0.9719     0.9719     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9723 B(  0-C ,  4-C ) :   0.9761 B(  0-C ,  5-H ) :   0.9917 
B(  0-C ,  6-H ) :   0.9990 B(  1-C ,  2-C ) :   0.9561 B(  1-C ,  7-H ) :   0.9937 
B(  1-C ,  8-H ) :   0.9974 B(  2-C ,  3-C ) :   0.9719 B(  2-C ,  9-H ) :   0.9859 
B(  2-C , 10-H ) :   0.9903 B(  3-C ,  4-C ) :   0.9729 B(  3-C , 11-H ) :   0.9910 
B(  3-C , 12-H ) :   0.9951 B(  4-C , 13-H ) :   0.9996 B(  4-C , 14-H ) :   0.9904 
B( 15-C , 16-C ) :   0.9748 B( 15-C , 19-C ) :   0.9614 B( 15-C , 20-H ) :   0.9846 
B( 15-C , 21-H ) :   0.9944 B( 16-C , 17-C ) :   0.9571 B( 16-C , 22-H ) :   0.9950 
B( 16-C , 23-H ) :   0.9940 B( 17-C , 18-C ) :   0.9814 B( 17-C , 24-H ) :   0.9971 
B( 17-C , 25-H ) :   0.9983 B( 18-C , 19-C ) :   0.9662 B( 18-C , 26-H ) :   0.9887 
B( 18-C , 27-H ) :   0.9919 B( 19-C , 28-H ) :   0.9928 B( 19-C , 29-H ) :   0.9878 
B( 30-C , 31-C ) :   0.9704 B( 30-C , 34-C ) :   0.9645 B( 30-C , 35-H ) :   1.0023 
B( 30-C , 36-H ) :   0.9883 B( 31-C , 32-C ) :   0.9735 B( 31-C , 37-H ) :   0.9804 
B( 31-C , 38-H ) :   1.0003 B( 32-C , 33-C ) :   0.9759 B( 32-C , 39-H ) :   0.9971 
B( 32-C , 40-H ) :   0.9875 B( 33-C , 34-C ) :   0.9865 B( 33-C , 41-H ) :   0.9935 
B( 33-C , 42-H ) :   0.9925 B( 34-C , 43-H ) :   0.9941 B( 34-C , 44-H ) :   0.9885 
B( 45-C , 46-C ) :   0.9654 B( 45-C , 49-C ) :   0.9694 B( 45-C , 50-H ) :   0.9974 
B( 45-C , 51-H ) :   0.9944 B( 46-C , 47-C ) :   0.9689 B( 46-C , 52-H ) :   0.9959 
B( 46-C , 53-H ) :   1.0010 B( 47-C , 48-C ) :   0.9429 B( 47-C , 54-H ) :   1.0043 
B( 47-C , 55-H ) :   0.9978 B( 48-C , 49-C ) :   0.9567 B( 48-C , 56-H ) :   0.9937 
B( 48-C , 57-H ) :   1.0162 B( 49-C , 58-H ) :   0.9912 B( 49-C , 59-H ) :   0.9983 
B( 60-C , 61-C ) :   0.9622 B( 60-C , 64-C ) :   0.9849 B( 60-C , 65-H ) :   0.9899 
B( 60-C , 66-H ) :   0.9914 B( 61-C , 62-C ) :   0.9749 B( 61-C , 67-H ) :   0.9998 
B( 61-C , 68-H ) :   0.9893 B( 62-C , 63-C ) :   0.9539 B( 62-C , 69-H ) :   0.9871 
B( 62-C , 70-H ) :   1.0022 B( 63-C , 64-C ) :   0.9582 B( 63-C , 71-H ) :   0.9855 
B( 63-C , 72-H ) :   1.0027 B( 64-C , 73-H ) :   0.9891 B( 64-C , 74-H ) :   0.9938 
B( 75-C , 76-C ) :   0.9742 B( 75-C , 79-C ) :   0.9792 B( 75-C , 80-H ) :   0.9898 
B( 75-C , 81-H ) :   0.9928 B( 76-C , 77-C ) :   0.9838 B( 76-C , 82-H ) :   0.9916 
B( 76-C , 83-H ) :   0.9903 B( 77-C , 78-C ) :   0.9604 B( 77-C , 84-H ) :   0.9950 
B( 77-C , 85-H ) :   0.9917 B( 78-C , 79-C ) :   0.9620 B( 78-C , 86-H ) :   0.9806 
B( 78-C , 87-H ) :   0.9981 B( 79-C , 88-H ) :   0.9962 B( 79-C , 89-H ) :   0.9891 


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

Total SCF time: 0 days 0 hours 4 min 5 sec 

Total time                  ....     245.174 sec
Sum of individual times     ....     240.980 sec  ( 98.3%)

Fock matrix formation       ....     226.633 sec  ( 92.4%)
  Split-RI-J                ....      21.847 sec  (  9.6% of F)
  Chain of spheres X        ....     203.717 sec  ( 89.9% of F)
Diagonalization             ....       2.196 sec  (  0.9%)
Density matrix formation    ....       0.417 sec  (  0.2%)
Population analysis         ....       0.595 sec  (  0.2%)
Initial guess               ....       1.948 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.741 sec  (  0.7%)
SOSCF solution              ....       2.183 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 290.5 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.147 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    1.126 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 (    2.042 sec)
  Aux angular momentum 1               ... done (    3.243 sec)
  Aux angular momentum 2               ... done (    3.329 sec)
  Aux angular momentum 3               ... done (    2.207 sec)
  Aux angular momentum 4               ... done (    0.873 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    12.037 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.846 sec

IA-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.612 sec

  Phase 2 completed in     8.188 sec
RI-Integral transformation completed in    20.235 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 =  1234.413 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.073287871 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                  ...    24054
Total number of batches                      ...      413
Average number of points per batch           ...       58
Average number of grid points per atom       ...      267

Memory available               ... 4107.7 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6462e-01 (   9.0 sec)
     CP-SCF ITERATION   1:   3.4891e-02 (   9.1 sec)
     CP-SCF ITERATION   2:   7.7075e-03 (   9.2 sec)
     CP-SCF ITERATION   3:   1.4596e-03 (   9.2 sec)
     CP-SCF ITERATION   4:   3.8543e-04 (   9.3 sec)
     CP-SCF ITERATION   5:   8.4409e-05 (   9.3 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                  ...   403711
Total number of batches                      ...     6356
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4486
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 :   -0.149227
   1 C :   -0.214911
   2 C :   -0.181508
   3 C :   -0.138514
   4 C :   -0.173537
   5 H :    0.092649
   6 H :    0.080486
   7 H :    0.091883
   8 H :    0.094367
   9 H :    0.084048
  10 H :    0.092614
  11 H :    0.085649
  12 H :    0.078818
  13 H :    0.074686
  14 H :    0.095631
  15 C :   -0.216493
  16 C :   -0.205780
  17 C :   -0.143537
  18 C :   -0.184664
  19 C :   -0.095767
  20 H :    0.102459
  21 H :    0.079636
  22 H :    0.080583
  23 H :    0.081177
  24 H :    0.089109
  25 H :    0.085747
  26 H :    0.086075
  27 H :    0.093921
  28 H :    0.061533
  29 H :    0.094349
  30 C :   -0.121611
  31 C :   -0.153393
  32 C :   -0.166873
  33 C :   -0.187003
  34 C :   -0.140755
  35 H :    0.055262
  36 H :    0.042405
  37 H :    0.073931
  38 H :    0.077408
  39 H :    0.075683
  40 H :    0.097075
  41 H :    0.083464
  42 H :    0.087091
  43 H :    0.074794
  44 H :    0.093511
  45 C :   -0.232002
  46 C :   -0.092493
  47 C :   -0.192895
  48 C :   -0.113364
  49 C :   -0.142232
  50 H :    0.084346
  51 H :    0.094253
  52 H :    0.089068
  53 H :    0.065766
  54 H :    0.087972
  55 H :    0.076745
  56 H :    0.076794
  57 H :    0.020227
  58 H :    0.088138
  59 H :    0.084573
  60 C :   -0.201531
  61 C :   -0.154482
  62 C :   -0.173791
  63 C :   -0.125310
  64 C :   -0.141879
  65 H :    0.089257
  66 H :    0.085678
  67 H :    0.078574
  68 H :    0.088318
  69 H :    0.089736
  70 H :    0.082996
  71 H :    0.075799
  72 H :    0.025746
  73 H :    0.086234
  74 H :    0.085904
  75 C :   -0.149305
  76 C :   -0.153840
  77 C :   -0.187771
  78 C :   -0.156113
  79 C :   -0.212258
  80 H :    0.080555
  81 H :    0.087781
  82 H :    0.075863
  83 H :    0.099055
  84 H :    0.089259
  85 H :    0.083995
  86 H :    0.110892
  87 H :    0.064912
  88 H :    0.074101
  89 H :    0.094257
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.234556
   1 C :   -0.230486
   2 C :   -0.259744
   3 C :   -0.256433
   4 C :   -0.248063
   5 H :    0.115554
   6 H :    0.120731
   7 H :    0.122409
   8 H :    0.121213
   9 H :    0.127265
  10 H :    0.125335
  11 H :    0.124361
  12 H :    0.128860
  13 H :    0.117398
  14 H :    0.121513
  15 C :   -0.250435
  16 C :   -0.267185
  17 C :   -0.232761
  18 C :   -0.229321
  19 C :   -0.262110
  20 H :    0.127133
  21 H :    0.137281
  22 H :    0.124471
  23 H :    0.122564
  24 H :    0.112369
  25 H :    0.128538
  26 H :    0.120703
  27 H :    0.120045
  28 H :    0.113302
  29 H :    0.128220
  30 C :   -0.256945
  31 C :   -0.242959
  32 C :   -0.241994
  33 C :   -0.242179
  34 C :   -0.253505
  35 H :    0.117704
  36 H :    0.128370
  37 H :    0.131495
  38 H :    0.117695
  39 H :    0.123528
  40 H :    0.122352
  41 H :    0.120758
  42 H :    0.120472
  43 H :    0.128266
  44 H :    0.124947
  45 C :   -0.238055
  46 C :   -0.225587
  47 C :   -0.227764
  48 C :   -0.260053
  49 C :   -0.239148
  50 H :    0.124377
  51 H :    0.118823
  52 H :    0.110789
  53 H :    0.125300
  54 H :    0.107601
  55 H :    0.123221
  56 H :    0.116579
  57 H :    0.135555
  58 H :    0.115793
  59 H :    0.120974
  60 C :   -0.244053
  61 C :   -0.243834
  62 C :   -0.253664
  63 C :   -0.261647
  64 C :   -0.241931
  65 H :    0.126081
  66 H :    0.127642
  67 H :    0.123949
  68 H :    0.121739
  69 H :    0.127129
  70 H :    0.120026
  71 H :    0.129834
  72 H :    0.127731
  73 H :    0.124527
  74 H :    0.125674
  75 C :   -0.245202
  76 C :   -0.255870
  77 C :   -0.247619
  78 C :   -0.243716
  79 C :   -0.245501
  80 H :    0.120242
  81 H :    0.121046
  82 H :    0.131417
  83 H :    0.123881
  84 H :    0.120814
  85 H :    0.126338
  86 H :    0.122067
  87 H :    0.129047
  88 H :    0.118465
  89 H :    0.120806

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.770896  s :     2.770896
      pz      :     0.995906  p :     3.004033
      px      :     1.010339
      py      :     0.997789
      dz2     :     0.103282  d :     0.414354
      dxz     :     0.077135
      dyz     :     0.088609
      dx2y2   :     0.108510
      dxy     :     0.036817
      f0      :     0.007147  f :     0.045274
      f+1     :     0.008333
      f-1     :     0.006964
      f+2     :     0.005830
      f-2     :     0.008619
      f+3     :     0.004677
      f-3     :     0.003704
  1 C s       :     2.791178  s :     2.791178
      pz      :     0.989109  p :     2.996227
      px      :     1.007596
      py      :     0.999521
      dz2     :     0.059430  d :     0.400466
      dxz     :     0.096221
      dyz     :     0.100043
      dx2y2   :     0.058517
      dxy     :     0.086254
      f0      :     0.006100  f :     0.042614
      f+1     :     0.005812
      f-1     :     0.007465
      f+2     :     0.005243
      f-2     :     0.006674
      f+3     :     0.004542
      f-3     :     0.006779
  2 C s       :     2.768625  s :     2.768625
      pz      :     1.014124  p :     3.012059
      px      :     0.997731
      py      :     1.000204
      dz2     :     0.109044  d :     0.431126
      dxz     :     0.096569
      dyz     :     0.082437
      dx2y2   :     0.102547
      dxy     :     0.040529
      f0      :     0.007577  f :     0.047934
      f+1     :     0.008780
      f-1     :     0.010687
      f+2     :     0.005716
      f-2     :     0.006533
      f+3     :     0.004299
      f-3     :     0.004342
  3 C s       :     2.767598  s :     2.767598
      pz      :     0.996334  p :     2.991137
      px      :     0.997604
      py      :     0.997199
      dz2     :     0.085636  d :     0.449452
      dxz     :     0.115579
      dyz     :     0.101926
      dx2y2   :     0.066045
      dxy     :     0.080266
      f0      :     0.010198  f :     0.048246
      f+1     :     0.006198
      f-1     :     0.008061
      f+2     :     0.005973
      f-2     :     0.006579
      f+3     :     0.004910
      f-3     :     0.006328
  4 C s       :     2.764463  s :     2.764463
      pz      :     0.990698  p :     3.002740
      px      :     1.012984
      py      :     0.999058
      dz2     :     0.105111  d :     0.433732
      dxz     :     0.092254
      dyz     :     0.070604
      dx2y2   :     0.061148
      dxy     :     0.104615
      f0      :     0.008351  f :     0.047128
      f+1     :     0.006692
      f-1     :     0.008005
      f+2     :     0.006141
      f-2     :     0.005110
      f+3     :     0.005510
      f-3     :     0.007320
  5 H s       :     0.816250  s :     0.816250
      pz      :     0.014565  p :     0.068196
      px      :     0.037934
      py      :     0.015697
  6 H s       :     0.812230  s :     0.812230
      pz      :     0.016287  p :     0.067039
      px      :     0.015727
      py      :     0.035025
  7 H s       :     0.817184  s :     0.817184
      pz      :     0.023630  p :     0.060407
      px      :     0.017594
      py      :     0.019183
  8 H s       :     0.814787  s :     0.814787
      pz      :     0.018662  p :     0.064001
      px      :     0.026061
      py      :     0.019277
  9 H s       :     0.811881  s :     0.811881
      pz      :     0.014831  p :     0.060854
      px      :     0.032511
      py      :     0.013511
 10 H s       :     0.808581  s :     0.808581
      pz      :     0.014485  p :     0.066084
      px      :     0.014924
      py      :     0.036675
 11 H s       :     0.814896  s :     0.814896
      pz      :     0.019627  p :     0.060743
      px      :     0.027983
      py      :     0.013133
 12 H s       :     0.808782  s :     0.808782
      pz      :     0.017677  p :     0.062358
      px      :     0.022694
      py      :     0.021987
 13 H s       :     0.811833  s :     0.811833
      pz      :     0.016432  p :     0.070769
      px      :     0.026960
      py      :     0.027377
 14 H s       :     0.815432  s :     0.815432
      pz      :     0.029096  p :     0.063055
      px      :     0.020214
      py      :     0.013745
 15 C s       :     2.775658  s :     2.775658
      pz      :     0.993685  p :     2.993877
      px      :     1.000770
      py      :     0.999422
      dz2     :     0.066349  d :     0.432311
      dxz     :     0.112723
      dyz     :     0.081697
      dx2y2   :     0.084735
      dxy     :     0.086806
      f0      :     0.008460  f :     0.048589
      f+1     :     0.007602
      f-1     :     0.004344
      f+2     :     0.004608
      f-2     :     0.009806
      f+3     :     0.009032
      f-3     :     0.004737
 16 C s       :     2.767997  s :     2.767997
      pz      :     1.006825  p :     2.990894
      px      :     0.986275
      py      :     0.997795
      dz2     :     0.125957  d :     0.457688
      dxz     :     0.100809
      dyz     :     0.074520
      dx2y2   :     0.075897
      dxy     :     0.080505
      f0      :     0.008857  f :     0.050606
      f+1     :     0.008774
      f-1     :     0.009036
      f+2     :     0.007897
      f-2     :     0.007695
      f+3     :     0.002694
      f-3     :     0.005653
 17 C s       :     2.767856  s :     2.767856
      pz      :     1.012669  p :     3.007714
      px      :     0.992704
      py      :     1.002341
      dz2     :     0.061756  d :     0.410402
      dxz     :     0.098003
      dyz     :     0.105038
      dx2y2   :     0.063948
      dxy     :     0.081656
      f0      :     0.009657  f :     0.046789
      f+1     :     0.007156
      f-1     :     0.004715
      f+2     :     0.007822
      f-2     :     0.007081
      f+3     :     0.006462
      f-3     :     0.003896
 18 C s       :     2.778441  s :     2.778441
      pz      :     1.001930  p :     2.997206
      px      :     0.986666
      py      :     1.008611
      dz2     :     0.094639  d :     0.410204
      dxz     :     0.110388
      dyz     :     0.069405
      dx2y2   :     0.093237
      dxy     :     0.042535
      f0      :     0.007575  f :     0.043470
      f+1     :     0.006823
      f-1     :     0.009134
      f+2     :     0.005317
      f-2     :     0.005795
      f+3     :     0.003979
      f-3     :     0.004846
 19 C s       :     2.756976  s :     2.756976
      pz      :     1.002382  p :     3.010185
      px      :     0.991212
      py      :     1.016591
      dz2     :     0.096757  d :     0.444429
      dxz     :     0.081239
      dyz     :     0.105820
      dx2y2   :     0.078098
      dxy     :     0.082514
      f0      :     0.008833  f :     0.050521
      f+1     :     0.010536
      f-1     :     0.005970
      f+2     :     0.008062
      f-2     :     0.005290
      f+3     :     0.005025
      f-3     :     0.006805
 20 H s       :     0.812899  s :     0.812899
      pz      :     0.015405  p :     0.059967
      px      :     0.013828
      py      :     0.030734
 21 H s       :     0.804425  s :     0.804425
      pz      :     0.020006  p :     0.058294
      px      :     0.020582
      py      :     0.017706
 22 H s       :     0.817205  s :     0.817205
      pz      :     0.012301  p :     0.058323
      px      :     0.028182
      py      :     0.017840
 23 H s       :     0.815247  s :     0.815247
      pz      :     0.013508  p :     0.062188
      px      :     0.014365
      py      :     0.034316
 24 H s       :     0.816178  s :     0.816178
      pz      :     0.022168  p :     0.071453
      px      :     0.026401
      py      :     0.022884
 25 H s       :     0.807424  s :     0.807424
      pz      :     0.019387  p :     0.064038
      px      :     0.014741
      py      :     0.029910
 26 H s       :     0.814376  s :     0.814376
      pz      :     0.013553  p :     0.064921
      px      :     0.014667
      py      :     0.036701
 27 H s       :     0.816153  s :     0.816153
      pz      :     0.018350  p :     0.063802
      px      :     0.030813
      py      :     0.014639
 28 H s       :     0.812036  s :     0.812036
      pz      :     0.025093  p :     0.074662
      px      :     0.017051
      py      :     0.032518
 29 H s       :     0.816744  s :     0.816744
      pz      :     0.011622  p :     0.055035
      px      :     0.026523
      py      :     0.016890
 30 C s       :     2.768622  s :     2.768622
      pz      :     1.003595  p :     3.003035
      px      :     0.983906
      py      :     1.015534
      dz2     :     0.114967  d :     0.437707
      dxz     :     0.109322
      dyz     :     0.067718
      dx2y2   :     0.047282
      dxy     :     0.098419
      f0      :     0.008193  f :     0.047581
      f+1     :     0.008612
      f-1     :     0.007889
      f+2     :     0.007213
      f-2     :     0.006883
      f+3     :     0.004732
      f-3     :     0.004059
 31 C s       :     2.780834  s :     2.780834
      pz      :     0.988068  p :     3.007909
      px      :     0.995298
      py      :     1.024544
      dz2     :     0.090051  d :     0.408582
      dxz     :     0.101623
      dyz     :     0.052666
      dx2y2   :     0.090363
      dxy     :     0.073879
      f0      :     0.004352  f :     0.045635
      f+1     :     0.010075
      f-1     :     0.005186
      f+2     :     0.005687
      f-2     :     0.007820
      f+3     :     0.006375
      f-3     :     0.006141
 32 C s       :     2.778631  s :     2.778631
      pz      :     0.991668  p :     3.002326
      px      :     0.993329
      py      :     1.017329
      dz2     :     0.094255  d :     0.415378
      dxz     :     0.084808
      dyz     :     0.090003
      dx2y2   :     0.061607
      dxy     :     0.084706
      f0      :     0.007413  f :     0.045659
      f+1     :     0.009558
      f-1     :     0.004462
      f+2     :     0.009816
      f-2     :     0.004744
      f+3     :     0.004445
      f-3     :     0.005221
 33 C s       :     2.774387  s :     2.774387
      pz      :     0.989670  p :     2.998150
      px      :     0.995962
      py      :     1.012518
      dz2     :     0.087969  d :     0.423452
      dxz     :     0.120866
      dyz     :     0.053155
      dx2y2   :     0.104607
      dxy     :     0.056855
      f0      :     0.007337  f :     0.046190
      f+1     :     0.006973
      f-1     :     0.007800
      f+2     :     0.005072
      f-2     :     0.006746
      f+3     :     0.005448
      f-3     :     0.006814
 34 C s       :     2.768436  s :     2.768436
      pz      :     0.996673  p :     2.998245
      px      :     0.995172
      py      :     1.006400
      dz2     :     0.077343  d :     0.438096
      dxz     :     0.101186
      dyz     :     0.107371
      dx2y2   :     0.068999
      dxy     :     0.083196
      f0      :     0.010596  f :     0.048728
      f+1     :     0.008066
      f-1     :     0.004899
      f+2     :     0.006805
      f-2     :     0.006315
      f+3     :     0.007628
      f-3     :     0.004419
 35 H s       :     0.810639  s :     0.810639
      pz      :     0.016483  p :     0.071656
      px      :     0.019945
      py      :     0.035228
 36 H s       :     0.813237  s :     0.813237
      pz      :     0.012569  p :     0.058393
      px      :     0.025551
      py      :     0.020273
 37 H s       :     0.810483  s :     0.810483
      pz      :     0.029998  p :     0.058021
      px      :     0.013318
      py      :     0.014706
 38 H s       :     0.809041  s :     0.809041
      pz      :     0.016174  p :     0.073263
      px      :     0.019224
      py      :     0.037866
 39 H s       :     0.807720  s :     0.807720
      pz      :     0.023014  p :     0.068752
      px      :     0.016062
      py      :     0.029677
 40 H s       :     0.816047  s :     0.816047
      pz      :     0.012772  p :     0.061601
      px      :     0.028416
      py      :     0.020414
 41 H s       :     0.812470  s :     0.812470
      pz      :     0.014910  p :     0.066772
      px      :     0.014797
      py      :     0.037064
 42 H s       :     0.817096  s :     0.817096
      pz      :     0.024296  p :     0.062432
      px      :     0.024013
      py      :     0.014122
 43 H s       :     0.810389  s :     0.810389
      pz      :     0.016053  p :     0.061346
      px      :     0.022264
      py      :     0.023028
 44 H s       :     0.813170  s :     0.813170
      pz      :     0.022960  p :     0.061882
      px      :     0.013355
      py      :     0.025567
 45 C s       :     2.798361  s :     2.798361
      pz      :     1.011605  p :     2.991300
      px      :     0.989762
      py      :     0.989934
      dz2     :     0.098444  d :     0.406356
      dxz     :     0.068211
      dyz     :     0.041395
      dx2y2   :     0.094972
      dxy     :     0.103333
      f0      :     0.006258  f :     0.042039
      f+1     :     0.004737
      f-1     :     0.002252
      f+2     :     0.006081
      f-2     :     0.007774
      f+3     :     0.008373
      f-3     :     0.006563
 46 C s       :     2.776569  s :     2.776569
      pz      :     1.016340  p :     3.009800
      px      :     1.001618
      py      :     0.991842
      dz2     :     0.045328  d :     0.396126
      dxz     :     0.101174
      dyz     :     0.083476
      dx2y2   :     0.091306
      dxy     :     0.074843
      f0      :     0.003729  f :     0.043092
      f+1     :     0.006672
      f-1     :     0.006598
      f+2     :     0.006098
      f-2     :     0.004605
      f+3     :     0.008899
      f-3     :     0.006490
 47 C s       :     2.771198  s :     2.771198
      pz      :     1.011558  p :     3.008002
      px      :     0.996497
      py      :     0.999947
      dz2     :     0.082525  d :     0.404530
      dxz     :     0.074526
      dyz     :     0.060617
      dx2y2   :     0.086985
      dxy     :     0.099878
      f0      :     0.006318  f :     0.044034
      f+1     :     0.003690
      f-1     :     0.003886
      f+2     :     0.007358
      f-2     :     0.006989
      f+3     :     0.008730
      f-3     :     0.007063
 48 C s       :     2.759647  s :     2.759647
      pz      :     1.007352  p :     3.008328
      px      :     0.995575
      py      :     1.005400
      dz2     :     0.084207  d :     0.443605
      dxz     :     0.093922
      dyz     :     0.052682
      dx2y2   :     0.119134
      dxy     :     0.093660
      f0      :     0.005275  f :     0.048474
      f+1     :     0.008526
      f-1     :     0.003918
      f+2     :     0.007744
      f-2     :     0.005493
      f+3     :     0.007394
      f-3     :     0.010124
 49 C s       :     2.777090  s :     2.777090
      pz      :     1.013990  p :     3.000982
      px      :     0.988942
      py      :     0.998049
      dz2     :     0.063086  d :     0.415080
      dxz     :     0.095887
      dyz     :     0.077877
      dx2y2   :     0.069397
      dxy     :     0.108832
      f0      :     0.004239  f :     0.045996
      f+1     :     0.005307
      f-1     :     0.008551
      f+2     :     0.003937
      f-2     :     0.007105
      f+3     :     0.006944
      f-3     :     0.009914
 50 H s       :     0.818143  s :     0.818143
      pz      :     0.013764  p :     0.057481
      px      :     0.015196
      py      :     0.028520
 51 H s       :     0.818334  s :     0.818334
      pz      :     0.036269  p :     0.062843
      px      :     0.012593
      py      :     0.013981
 52 H s       :     0.815604  s :     0.815604
      pz      :     0.029358  p :     0.073607
      px      :     0.027466
      py      :     0.016783
 53 H s       :     0.811457  s :     0.811457
      pz      :     0.025382  p :     0.063243
      px      :     0.014785
      py      :     0.023076
 54 H s       :     0.817042  s :     0.817042
      pz      :     0.022548  p :     0.075357
      px      :     0.024115
      py      :     0.028694
 55 H s       :     0.812997  s :     0.812997
      pz      :     0.036232  p :     0.063782
      px      :     0.014192
      py      :     0.013357
 56 H s       :     0.811477  s :     0.811477
      pz      :     0.019790  p :     0.071944
      px      :     0.016681
      py      :     0.035473
 57 H s       :     0.803190  s :     0.803190
      pz      :     0.031438  p :     0.061255
      px      :     0.016200
      py      :     0.013617
 58 H s       :     0.815131  s :     0.815131
      pz      :     0.031900  p :     0.069076
      px      :     0.019041
      py      :     0.018135
 59 H s       :     0.818601  s :     0.818601
      pz      :     0.019806  p :     0.060425
      px      :     0.022233
      py      :     0.018387
 60 C s       :     2.791879  s :     2.791879
      pz      :     0.997355  p :     2.990657
      px      :     0.995989
      py      :     0.997312
      dz2     :     0.079639  d :     0.415667
      dxz     :     0.107600
      dyz     :     0.081691
      dx2y2   :     0.070215
      dxy     :     0.076523
      f0      :     0.009024  f :     0.045850
      f+1     :     0.007249
      f-1     :     0.003613
      f+2     :     0.007763
      f-2     :     0.008237
      f+3     :     0.004903
      f-3     :     0.005061
 61 C s       :     2.772494  s :     2.772494
      pz      :     0.994678  p :     2.997229
      px      :     0.997007
      py      :     1.005544
      dz2     :     0.102644  d :     0.426344
      dxz     :     0.095295
      dyz     :     0.050400
      dx2y2   :     0.108099
      dxy     :     0.069906
      f0      :     0.004443  f :     0.047767
      f+1     :     0.009199
      f-1     :     0.006257
      f+2     :     0.005870
      f-2     :     0.008343
      f+3     :     0.005457
      f-3     :     0.008198
 62 C s       :     2.751423  s :     2.751423
      pz      :     1.011673  p :     3.006545
      px      :     0.987729
      py      :     1.007143
      dz2     :     0.091673  d :     0.445221
      dxz     :     0.092630
      dyz     :     0.092722
      dx2y2   :     0.057511
      dxy     :     0.110685
      f0      :     0.007607  f :     0.050475
      f+1     :     0.009801
      f-1     :     0.005256
      f+2     :     0.009201
      f-2     :     0.006422
      f+3     :     0.006925
      f-3     :     0.005264
 63 C s       :     2.759793  s :     2.759793
      pz      :     0.994326  p :     2.995660
      px      :     0.995744
      py      :     1.005590
      dz2     :     0.107054  d :     0.454653
      dxz     :     0.119045
      dyz     :     0.058009
      dx2y2   :     0.101594
      dxy     :     0.068952
      f0      :     0.007607  f :     0.051541
      f+1     :     0.010042
      f-1     :     0.007327
      f+2     :     0.006313
      f-2     :     0.006166
      f+3     :     0.005071
      f-3     :     0.009016
 64 C s       :     2.768948  s :     2.768948
      pz      :     0.995598  p :     2.999324
      px      :     0.998899
      py      :     1.004827
      dz2     :     0.096825  d :     0.425604
      dxz     :     0.081607
      dyz     :     0.063205
      dx2y2   :     0.081023
      dxy     :     0.102944
      f0      :     0.005317  f :     0.048055
      f+1     :     0.006576
      f-1     :     0.007670
      f+2     :     0.009344
      f-2     :     0.004839
      f+3     :     0.008462
      f-3     :     0.005846
 65 H s       :     0.813579  s :     0.813579
      pz      :     0.019772  p :     0.060340
      px      :     0.024276
      py      :     0.016292
 66 H s       :     0.816361  s :     0.816361
      pz      :     0.013153  p :     0.055998
      px      :     0.012876
      py      :     0.029969
 67 H s       :     0.810674  s :     0.810674
      pz      :     0.014122  p :     0.065377
      px      :     0.014639
      py      :     0.036616
 68 H s       :     0.815573  s :     0.815573
      pz      :     0.032284  p :     0.062689
      px      :     0.013782
      py      :     0.016622
 69 H s       :     0.810030  s :     0.810030
      pz      :     0.013168  p :     0.062841
      px      :     0.024942
      py      :     0.024731
 70 H s       :     0.807803  s :     0.807803
      pz      :     0.023696  p :     0.072171
      px      :     0.019557
      py      :     0.028918
 71 H s       :     0.814312  s :     0.814312
      pz      :     0.025839  p :     0.055854
      px      :     0.016474
      py      :     0.013541
 72 H s       :     0.804265  s :     0.804265
      pz      :     0.014635  p :     0.068004
      px      :     0.015852
      py      :     0.037517
 73 H s       :     0.809767  s :     0.809767
      pz      :     0.032296  p :     0.065706
      px      :     0.014529
      py      :     0.018882
 74 H s       :     0.808618  s :     0.808618
      pz      :     0.014453  p :     0.065707
      px      :     0.019744
      py      :     0.031511
 75 C s       :     2.768801  s :     2.768801
      pz      :     1.005949  p :     2.999400
      px      :     0.997962
      py      :     0.995488
      dz2     :     0.088946  d :     0.431248
      dxz     :     0.119326
      dyz     :     0.057774
      dx2y2   :     0.109784
      dxy     :     0.055418
      f0      :     0.007012  f :     0.045753
      f+1     :     0.006441
      f-1     :     0.007368
      f+2     :     0.006798
      f-2     :     0.005824
      f+3     :     0.006618
      f-3     :     0.005691
 76 C s       :     2.769819  s :     2.769819
      pz      :     0.995311  p :     2.996417
      px      :     0.996378
      py      :     1.004728
      dz2     :     0.085827  d :     0.441420
      dxz     :     0.072644
      dyz     :     0.111386
      dx2y2   :     0.100490
      dxy     :     0.071072
      f0      :     0.007467  f :     0.048213
      f+1     :     0.006706
      f-1     :     0.006912
      f+2     :     0.005278
      f-2     :     0.009017
      f+3     :     0.007333
      f-3     :     0.005500
 77 C s       :     2.779838  s :     2.779838
      pz      :     1.001896  p :     2.994502
      px      :     0.995254
      py      :     0.997351
      dz2     :     0.078425  d :     0.427573
      dxz     :     0.073077
      dyz     :     0.087655
      dx2y2   :     0.072379
      dxy     :     0.116037
      f0      :     0.004961  f :     0.045706
      f+1     :     0.006238
      f-1     :     0.006357
      f+2     :     0.007003
      f-2     :     0.006503
      f+3     :     0.005701
      f-3     :     0.008941
 78 C s       :     2.782055  s :     2.782055
      pz      :     1.000256  p :     3.008045
      px      :     0.999802
      py      :     1.007987
      dz2     :     0.069611  d :     0.408587
      dxz     :     0.078859
      dyz     :     0.099047
      dx2y2   :     0.082927
      dxy     :     0.078144
      f0      :     0.005666  f :     0.045029
      f+1     :     0.005161
      f-1     :     0.007673
      f+2     :     0.006238
      f-2     :     0.007481
      f+3     :     0.006925
      f-3     :     0.005886
 79 C s       :     2.777748  s :     2.777748
      pz      :     1.000426  p :     3.002097
      px      :     0.999852
      py      :     1.001820
      dz2     :     0.104063  d :     0.420554
      dxz     :     0.054306
      dyz     :     0.066699
      dx2y2   :     0.091317
      dxy     :     0.104169
      f0      :     0.005896  f :     0.045102
      f+1     :     0.003138
      f-1     :     0.005025
      f+2     :     0.008206
      f-2     :     0.008051
      f+3     :     0.007424
      f-3     :     0.007363
 80 H s       :     0.814343  s :     0.814343
      pz      :     0.024017  p :     0.065414
      px      :     0.026434
      py      :     0.014963
 81 H s       :     0.813144  s :     0.813144
      pz      :     0.013859  p :     0.065809
      px      :     0.015890
      py      :     0.036060
 82 H s       :     0.809868  s :     0.809868
      pz      :     0.023845  p :     0.058715
      px      :     0.017615
      py      :     0.017255
 83 H s       :     0.813786  s :     0.813786
      pz      :     0.014095  p :     0.062332
      px      :     0.035614
      py      :     0.012624
 84 H s       :     0.815004  s :     0.815004
      pz      :     0.029852  p :     0.064182
      px      :     0.017929
      py      :     0.016400
 85 H s       :     0.816121  s :     0.816121
      pz      :     0.013222  p :     0.057541
      px      :     0.023930
      py      :     0.020389
 86 H s       :     0.814560  s :     0.814560
      pz      :     0.014637  p :     0.063373
      px      :     0.033322
      py      :     0.015414
 87 H s       :     0.805032  s :     0.805032
      pz      :     0.027116  p :     0.065921
      px      :     0.017616
      py      :     0.021189
 88 H s       :     0.815294  s :     0.815294
      pz      :     0.017723  p :     0.066240
      px      :     0.029049
      py      :     0.019469
 89 H s       :     0.816592  s :     0.816592
      pz      :     0.036647  p :     0.062602
      px      :     0.013089
      py      :     0.012865


                      *****************************
                      * 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      6.1492     6.0000    -0.1492     4.0148     3.6982     0.3166
  1 C      6.2149     6.0000    -0.2149     3.9984     3.6670     0.3314
  2 C      6.1815     6.0000    -0.1815     3.9887     3.6669     0.3218
  3 C      6.1385     6.0000    -0.1385     3.9908     3.6715     0.3193
  4 C      6.1735     6.0000    -0.1735     4.0068     3.6907     0.3162
  5 H      0.9074     1.0000     0.0926     0.9852     0.9353     0.0499
  6 H      0.9195     1.0000     0.0805     0.9872     0.9362     0.0510
  7 H      0.9081     1.0000     0.0919     0.9793     0.9255     0.0538
  8 H      0.9056     1.0000     0.0944     0.9832     0.9313     0.0519
  9 H      0.9160     1.0000     0.0840     0.9794     0.9262     0.0532
 10 H      0.9074     1.0000     0.0926     0.9829     0.9326     0.0502
 11 H      0.9144     1.0000     0.0856     0.9873     0.9336     0.0537
 12 H      0.9212     1.0000     0.0788     0.9837     0.9300     0.0537
 13 H      0.9253     1.0000     0.0747     0.9856     0.9349     0.0507
 14 H      0.9044     1.0000     0.0956     0.9861     0.9346     0.0515
 15 C      6.2165     6.0000    -0.2165     4.0191     3.6853     0.3337
 16 C      6.2058     6.0000    -0.2058     3.9801     3.6567     0.3234
 17 C      6.1435     6.0000    -0.1435     4.0189     3.6986     0.3203
 18 C      6.1847     6.0000    -0.1847     4.0130     3.6844     0.3286
 19 C      6.0958     6.0000    -0.0958     3.9671     3.6464     0.3206
 20 H      0.8975     1.0000     0.1025     0.9728     0.9203     0.0524
 21 H      0.9204     1.0000     0.0796     0.9819     0.9254     0.0565
 22 H      0.9194     1.0000     0.0806     0.9786     0.9236     0.0551
 23 H      0.9188     1.0000     0.0812     0.9840     0.9298     0.0542
 24 H      0.9109     1.0000     0.0891     0.9936     0.9446     0.0490
 25 H      0.9143     1.0000     0.0857     0.9900     0.9374     0.0526
 26 H      0.9139     1.0000     0.0861     0.9756     0.9210     0.0546
 27 H      0.9061     1.0000     0.0939     0.9820     0.9297     0.0523
 28 H      0.9385     1.0000     0.0615     0.9965     0.9461     0.0504
 29 H      0.9057     1.0000     0.0943     0.9772     0.9227     0.0545
 30 C      6.1216     6.0000    -0.1216     3.9711     3.6484     0.3227
 31 C      6.1534     6.0000    -0.1534     4.0059     3.6797     0.3263
 32 C      6.1669     6.0000    -0.1669     4.0066     3.6833     0.3233
 33 C      6.1870     6.0000    -0.1870     4.0317     3.7124     0.3193
 34 C      6.1408     6.0000    -0.1408     4.0176     3.7002     0.3173
 35 H      0.9447     1.0000     0.0553     1.0036     0.9510     0.0526
 36 H      0.9576     1.0000     0.0424     1.0107     0.9521     0.0586
 37 H      0.9261     1.0000     0.0739     0.9935     0.9368     0.0567
 38 H      0.9226     1.0000     0.0774     0.9924     0.9420     0.0504
 39 H      0.9243     1.0000     0.0757     0.9879     0.9360     0.0519
 40 H      0.9029     1.0000     0.0971     0.9818     0.9300     0.0518
 41 H      0.9165     1.0000     0.0835     0.9827     0.9316     0.0511
 42 H      0.9129     1.0000     0.0871     0.9904     0.9385     0.0520
 43 H      0.9252     1.0000     0.0748     0.9914     0.9377     0.0537
 44 H      0.9065     1.0000     0.0935     0.9815     0.9296     0.0519
 45 C      6.2320     6.0000    -0.2320     4.0090     3.6746     0.3344
 46 C      6.0925     6.0000    -0.0925     4.0020     3.6848     0.3172
 47 C      6.1929     6.0000    -0.1929     4.0213     3.6955     0.3258
 48 C      6.1134     6.0000    -0.1134     3.9471     3.6251     0.3220
 49 C      6.1422     6.0000    -0.1422     4.0039     3.6825     0.3214
 50 H      0.9157     1.0000     0.0843     0.9818     0.9256     0.0563
 51 H      0.9057     1.0000     0.0943     0.9817     0.9286     0.0531
 52 H      0.9109     1.0000     0.0891     0.9949     0.9467     0.0483
 53 H      0.9342     1.0000     0.0658     1.0049     0.9501     0.0548
 54 H      0.9120     1.0000     0.0880     0.9890     0.9401     0.0489
 55 H      0.9233     1.0000     0.0767     0.9906     0.9357     0.0549
 56 H      0.9232     1.0000     0.0768     0.9945     0.9430     0.0515
 57 H      0.9798     1.0000     0.0202     1.0157     0.9570     0.0587
 58 H      0.9119     1.0000     0.0881     0.9893     0.9394     0.0499
 59 H      0.9154     1.0000     0.0846     0.9805     0.9269     0.0536
 60 C      6.2015     6.0000    -0.2015     4.0105     3.6824     0.3281
 61 C      6.1545     6.0000    -0.1545     3.9926     3.6754     0.3172
 62 C      6.1738     6.0000    -0.1738     4.0145     3.7017     0.3127
 63 C      6.1253     6.0000    -0.1253     3.9513     3.6339     0.3174
 64 C      6.1419     6.0000    -0.1419     4.0126     3.6972     0.3154
 65 H      0.9107     1.0000     0.0893     0.9849     0.9314     0.0535
 66 H      0.9143     1.0000     0.0857     0.9841     0.9292     0.0549
 67 H      0.9214     1.0000     0.0786     0.9882     0.9363     0.0519
 68 H      0.9117     1.0000     0.0883     0.9834     0.9316     0.0517
 69 H      0.9103     1.0000     0.0897     0.9853     0.9333     0.0520
 70 H      0.9170     1.0000     0.0830     0.9872     0.9372     0.0500
 71 H      0.9242     1.0000     0.0758     0.9848     0.9288     0.0560
 72 H      0.9743     1.0000     0.0257     1.0282     0.9724     0.0558
 73 H      0.9138     1.0000     0.0862     0.9885     0.9376     0.0508
 74 H      0.9141     1.0000     0.0859     0.9832     0.9321     0.0512
 75 C      6.1493     6.0000    -0.1493     4.0113     3.6939     0.3174
 76 C      6.1538     6.0000    -0.1538     4.0085     3.6928     0.3158
 77 C      6.1878     6.0000    -0.1878     4.0237     3.6992     0.3245
 78 C      6.1561     6.0000    -0.1561     3.9598     3.6340     0.3258
 79 C      6.2123     6.0000    -0.2123     4.0172     3.6913     0.3259
 80 H      0.9194     1.0000     0.0806     0.9852     0.9333     0.0519
 81 H      0.9122     1.0000     0.0878     0.9859     0.9345     0.0514
 82 H      0.9241     1.0000     0.0759     0.9850     0.9306     0.0545
 83 H      0.9009     1.0000     0.0991     0.9857     0.9348     0.0510
 84 H      0.9107     1.0000     0.0893     0.9860     0.9339     0.0520
 85 H      0.9160     1.0000     0.0840     0.9805     0.9259     0.0546
 86 H      0.8891     1.0000     0.1109     0.9750     0.9250     0.0500
 87 H      0.9351     1.0000     0.0649     0.9931     0.9390     0.0541
 88 H      0.9259     1.0000     0.0741     0.9874     0.9352     0.0522
 89 H      0.9057     1.0000     0.0943     0.9811     0.9285     0.0526

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9071 B(  0-C ,  4-C ) :   0.9148 B(  0-C ,  5-H ) :   0.9525 
B(  0-C ,  6-H ) :   0.9583 B(  1-C ,  2-C ) :   0.8931 B(  1-C ,  7-H ) :   0.9501 
B(  1-C ,  8-H ) :   0.9557 B(  2-C ,  3-C ) :   0.9128 B(  2-C ,  9-H ) :   0.9429 
B(  2-C , 10-H ) :   0.9497 B(  3-C ,  4-C ) :   0.9098 B(  3-C , 11-H ) :   0.9485 
B(  3-C , 12-H ) :   0.9525 B(  4-C , 13-H ) :   0.9599 B(  4-C , 14-H ) :   0.9495 
B( 15-C , 16-C ) :   0.9103 B( 15-C , 19-C ) :   0.9002 B( 15-C , 20-H ) :   0.9422 
B( 15-C , 21-H ) :   0.9485 B( 16-C , 17-C ) :   0.8967 B( 16-C , 22-H ) :   0.9509 
B( 16-C , 23-H ) :   0.9510 B( 17-C , 18-C ) :   0.9143 B( 17-C , 24-H ) :   0.9585 
B( 17-C , 25-H ) :   0.9566 B( 18-C , 19-C ) :   0.9044 B( 18-C , 26-H ) :   0.9461 
B( 18-C , 27-H ) :   0.9499 B( 19-C , 28-H ) :   0.9531 B( 19-C , 29-H ) :   0.9434 
B( 30-C , 31-C ) :   0.9051 B( 30-C , 34-C ) :   0.9040 B( 30-C , 35-H ) :   0.9608 
B( 30-C , 36-H ) :   0.9429 B( 31-C , 32-C ) :   0.9092 B( 31-C , 37-H ) :   0.9357 
B( 31-C , 38-H ) :   0.9604 B( 32-C , 33-C ) :   0.9119 B( 32-C , 39-H ) :   0.9558 
B( 32-C , 40-H ) :   0.9464 B( 33-C , 34-C ) :   0.9243 B( 33-C , 41-H ) :   0.9529 
B( 33-C , 42-H ) :   0.9515 B( 34-C , 43-H ) :   0.9514 B( 34-C , 44-H ) :   0.9472 
B( 45-C , 46-C ) :   0.9027 B( 45-C , 49-C ) :   0.9022 B( 45-C , 50-H ) :   0.9519 
B( 45-C , 51-H ) :   0.9520 B( 46-C , 47-C ) :   0.9038 B( 46-C , 52-H ) :   0.9577 
B( 46-C , 53-H ) :   0.9578 B( 47-C , 48-C ) :   0.8806 B( 47-C , 54-H ) :   0.9655 
B( 47-C , 55-H ) :   0.9542 B( 48-C , 49-C ) :   0.8963 B( 48-C , 56-H ) :   0.9531 
B( 48-C , 57-H ) :   0.9690 B( 49-C , 58-H ) :   0.9519 B( 49-C , 59-H ) :   0.9552 
B( 60-C , 61-C ) :   0.8985 B( 60-C , 64-C ) :   0.9212 B( 60-C , 65-H ) :   0.9470 
B( 60-C , 66-H ) :   0.9474 B( 61-C , 62-C ) :   0.9131 B( 61-C , 67-H ) :   0.9586 
B( 61-C , 68-H ) :   0.9482 B( 62-C , 63-C ) :   0.8950 B( 62-C , 69-H ) :   0.9460 
B( 62-C , 70-H ) :   0.9625 B( 63-C , 64-C ) :   0.8966 B( 63-C , 71-H ) :   0.9404 
B( 63-C , 72-H ) :   0.9601 B( 64-C , 73-H ) :   0.9491 B( 64-C , 74-H ) :   0.9531 
B( 75-C , 76-C ) :   0.9133 B( 75-C , 79-C ) :   0.9155 B( 75-C , 80-H ) :   0.9490 
B( 75-C , 81-H ) :   0.9521 B( 76-C , 77-C ) :   0.9230 B( 76-C , 82-H ) :   0.9484 
B( 76-C , 83-H ) :   0.9498 B( 77-C , 78-C ) :   0.8962 B( 77-C , 84-H ) :   0.9536 
B( 77-C , 85-H ) :   0.9481 B( 78-C , 79-C ) :   0.8982 B( 78-C , 86-H ) :   0.9402 
B( 78-C , 87-H ) :   0.9552 B( 79-C , 88-H ) :   0.9551 B( 79-C , 89-H ) :   0.9471 



                *******************************************
                * 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 :   -0.203715
   1 C :   -0.258830
   2 C :   -0.230529
   3 C :   -0.191947
   4 C :   -0.224127
   5 H :    0.115212
   6 H :    0.107266
   7 H :    0.115612
   8 H :    0.118819
   9 H :    0.105287
  10 H :    0.118967
  11 H :    0.111707
  12 H :    0.105527
  13 H :    0.102316
  14 H :    0.119526
  15 C :   -0.254253
  16 C :   -0.251903
  17 C :   -0.195636
  18 C :   -0.227448
  19 C :   -0.160332
  20 H :    0.122062
  21 H :    0.108169
  22 H :    0.107574
  23 H :    0.109007
  24 H :    0.112802
  25 H :    0.109935
  26 H :    0.105964
  27 H :    0.116595
  28 H :    0.086196
  29 H :    0.118380
  30 C :   -0.193205
  31 C :   -0.208353
  32 C :   -0.215820
  33 C :   -0.232269
  34 C :   -0.193990
  35 H :    0.092641
  36 H :    0.075539
  37 H :    0.101112
  38 H :    0.104889
  39 H :    0.102121
  40 H :    0.118577
  41 H :    0.108320
  42 H :    0.111514
  43 H :    0.103388
  44 H :    0.116619
  45 C :   -0.267653
  46 C :   -0.159737
  47 C :   -0.243840
  48 C :   -0.182773
  49 C :   -0.191671
  50 H :    0.108359
  51 H :    0.117783
  52 H :    0.113935
  53 H :    0.092615
  54 H :    0.114501
  55 H :    0.105978
  56 H :    0.105243
  57 H :    0.065633
  58 H :    0.112898
  59 H :    0.105699
  60 C :   -0.243183
  61 C :   -0.209368
  62 C :   -0.224531
  63 C :   -0.191566
  64 C :   -0.192152
  65 H :    0.113298
  66 H :    0.109145
  67 H :    0.104717
  68 H :    0.113055
  69 H :    0.114768
  70 H :    0.110596
  71 H :    0.102441
  72 H :    0.065548
  73 H :    0.109949
  74 H :    0.110297
  75 C :   -0.207151
  76 C :   -0.201449
  77 C :   -0.233710
  78 C :   -0.206613
  79 C :   -0.252764
  80 H :    0.106223
  81 H :    0.113602
  82 H :    0.099887
  83 H :    0.120332
  84 H :    0.112467
  85 H :    0.108093
  86 H :    0.131154
  87 H :    0.091631
  88 H :    0.100466
  89 H :    0.118559
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.253574
   1 C :   -0.250038
   2 C :   -0.279952
   3 C :   -0.276505
   4 C :   -0.267296
   5 H :    0.124668
   6 H :    0.130524
   7 H :    0.132475
   8 H :    0.131379
   9 H :    0.136894
  10 H :    0.134572
  11 H :    0.135081
  12 H :    0.139415
  13 H :    0.126401
  14 H :    0.131899
  15 C :   -0.270727
  16 C :   -0.287906
  17 C :   -0.251878
  18 C :   -0.249499
  19 C :   -0.282721
  20 H :    0.136627
  21 H :    0.147819
  22 H :    0.135371
  23 H :    0.133015
  24 H :    0.120496
  25 H :    0.138378
  26 H :    0.129808
  27 H :    0.130212
  28 H :    0.121089
  29 H :    0.140174
  30 C :   -0.277416
  31 C :   -0.262639
  32 C :   -0.261116
  33 C :   -0.261670
  34 C :   -0.273466
  35 H :    0.127186
  36 H :    0.138686
  37 H :    0.141579
  38 H :    0.126407
  39 H :    0.133294
  40 H :    0.132500
  41 H :    0.130066
  42 H :    0.130873
  43 H :    0.139159
  44 H :    0.134937
  45 C :   -0.257080
  46 C :   -0.244624
  47 C :   -0.246661
  48 C :   -0.279606
  49 C :   -0.258926
  50 H :    0.136112
  51 H :    0.129332
  52 H :    0.119304
  53 H :    0.134922
  54 H :    0.115677
  55 H :    0.132471
  56 H :    0.125567
  57 H :    0.146898
  58 H :    0.124955
  59 H :    0.130427
  60 C :   -0.263810
  61 C :   -0.263557
  62 C :   -0.273655
  63 C :   -0.281652
  64 C :   -0.261688
  65 H :    0.136630
  66 H :    0.138976
  67 H :    0.133633
  68 H :    0.131740
  69 H :    0.137535
  70 H :    0.128865
  71 H :    0.141577
  72 H :    0.137035
  73 H :    0.133826
  74 H :    0.135211
  75 C :   -0.264937
  76 C :   -0.276083
  77 C :   -0.267918
  78 C :   -0.263482
  79 C :   -0.265212
  80 H :    0.130024
  81 H :    0.131027
  82 H :    0.142392
  83 H :    0.133678
  84 H :    0.130754
  85 H :    0.137527
  86 H :    0.131090
  87 H :    0.138430
  88 H :    0.128054
  89 H :    0.130646

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.776462  s :     2.776462
      pz      :     0.998960  p :     3.027910
      px      :     1.020874
      py      :     1.008076
      dz2     :     0.100874  d :     0.404205
      dxz     :     0.076135
      dyz     :     0.087287
      dx2y2   :     0.104068
      dxy     :     0.035840
      f0      :     0.007174  f :     0.044997
      f+1     :     0.008202
      f-1     :     0.006984
      f+2     :     0.005871
      f-2     :     0.008602
      f+3     :     0.004534
      f-3     :     0.003629
  1 C s       :     2.797477  s :     2.797477
      pz      :     0.996543  p :     3.019719
      px      :     1.017067
      py      :     1.006109
      dz2     :     0.060281  d :     0.390480
      dxz     :     0.092655
      dyz     :     0.095758
      dx2y2   :     0.059931
      dxy     :     0.081855
      f0      :     0.006031  f :     0.042363
      f+1     :     0.005844
      f-1     :     0.007503
      f+2     :     0.005343
      f-2     :     0.006371
      f+3     :     0.004539
      f-3     :     0.006732
  2 C s       :     2.774697  s :     2.774697
      pz      :     1.017858  p :     3.036751
      px      :     1.009213
      py      :     1.009679
      dz2     :     0.105330  d :     0.420819
      dxz     :     0.095508
      dyz     :     0.082662
      dx2y2   :     0.098716
      dxy     :     0.038603
      f0      :     0.007481  f :     0.047686
      f+1     :     0.008868
      f-1     :     0.010674
      f+2     :     0.005702
      f-2     :     0.006521
      f+3     :     0.004193
      f-3     :     0.004247
  3 C s       :     2.773313  s :     2.773313
      pz      :     1.000044  p :     3.015272
      px      :     1.010575
      py      :     1.004653
      dz2     :     0.083146  d :     0.439954
      dxz     :     0.112629
      dyz     :     0.102256
      dx2y2   :     0.064616
      dxy     :     0.077307
      f0      :     0.010127  f :     0.047965
      f+1     :     0.006218
      f-1     :     0.008084
      f+2     :     0.005871
      f-2     :     0.006508
      f+3     :     0.004790
      f-3     :     0.006367
  4 C s       :     2.770021  s :     2.770021
      pz      :     0.997031  p :     3.026464
      px      :     1.023721
      py      :     1.005712
      dz2     :     0.101989  d :     0.423935
      dxz     :     0.088029
      dyz     :     0.072058
      dx2y2   :     0.061227
      dxy     :     0.100633
      f0      :     0.008442  f :     0.046877
      f+1     :     0.006465
      f-1     :     0.007965
      f+2     :     0.006115
      f-2     :     0.005161
      f+3     :     0.005379
      f-3     :     0.007349
  5 H s       :     0.805878  s :     0.805878
      pz      :     0.015217  p :     0.069454
      px      :     0.037913
      py      :     0.016323
  6 H s       :     0.801087  s :     0.801087
      pz      :     0.016927  p :     0.068389
      px      :     0.016342
      py      :     0.035121
  7 H s       :     0.805994  s :     0.805994
      pz      :     0.023941  p :     0.061531
      px      :     0.018061
      py      :     0.019530
  8 H s       :     0.803443  s :     0.803443
      pz      :     0.019171  p :     0.065178
      px      :     0.026302
      py      :     0.019704
  9 H s       :     0.801003  s :     0.801003
      pz      :     0.015391  p :     0.062102
      px      :     0.032610
      py      :     0.014101
 10 H s       :     0.798014  s :     0.798014
      pz      :     0.015203  p :     0.067414
      px      :     0.015588
      py      :     0.036622
 11 H s       :     0.802880  s :     0.802880
      pz      :     0.020043  p :     0.062039
      px      :     0.028230
      py      :     0.013766
 12 H s       :     0.796981  s :     0.796981
      pz      :     0.018091  p :     0.063604
      px      :     0.023067
      py      :     0.022446
 13 H s       :     0.801430  s :     0.801430
      pz      :     0.017077  p :     0.072169
      px      :     0.027340
      py      :     0.027752
 14 H s       :     0.803741  s :     0.803741
      pz      :     0.029281  p :     0.064360
      px      :     0.020708
      py      :     0.014371
 15 C s       :     2.782345  s :     2.782345
      pz      :     1.002155  p :     3.017351
      px      :     1.004583
      py      :     1.010613
      dz2     :     0.065795  d :     0.422725
      dxz     :     0.109282
      dyz     :     0.079915
      dx2y2   :     0.084046
      dxy     :     0.083687
      f0      :     0.008480  f :     0.048306
      f+1     :     0.007506
      f-1     :     0.004364
      f+2     :     0.004570
      f-2     :     0.009687
      f+3     :     0.009052
      f-3     :     0.004647
 16 C s       :     2.773922  s :     2.773922
      pz      :     1.007856  p :     3.015876
      px      :     0.996152
      py      :     1.011868
      dz2     :     0.123939  d :     0.447851
      dxz     :     0.098349
      dyz     :     0.075237
      dx2y2   :     0.073068
      dxy     :     0.077258
      f0      :     0.008966  f :     0.050256
      f+1     :     0.008583
      f-1     :     0.008923
      f+2     :     0.007973
      f-2     :     0.007728
      f+3     :     0.002664
      f-3     :     0.005420
 17 C s       :     2.773865  s :     2.773865
      pz      :     1.019960  p :     3.031108
      px      :     0.998791
      py      :     1.012358
      dz2     :     0.061924  d :     0.400343
      dxz     :     0.094760
      dyz     :     0.101375
      dx2y2   :     0.064242
      dxy     :     0.078043
      f0      :     0.009609  f :     0.046562
      f+1     :     0.007192
      f-1     :     0.004750
      f+2     :     0.007848
      f-2     :     0.006900
      f+3     :     0.006429
      f-3     :     0.003833
 18 C s       :     2.785052  s :     2.785052
      pz      :     1.004849  p :     3.020455
      px      :     0.995275
      py      :     1.020330
      dz2     :     0.092383  d :     0.400815
      dxz     :     0.108040
      dyz     :     0.069547
      dx2y2   :     0.089506
      dxy     :     0.041339
      f0      :     0.007484  f :     0.043176
      f+1     :     0.006941
      f-1     :     0.009088
      f+2     :     0.005235
      f-2     :     0.005735
      f+3     :     0.003979
      f-3     :     0.004715
 19 C s       :     2.763057  s :     2.763057
      pz      :     1.007169  p :     3.034998
      px      :     1.000574
      py      :     1.027256
      dz2     :     0.093714  d :     0.434419
      dxz     :     0.081789
      dyz     :     0.103162
      dx2y2   :     0.077087
      dxy     :     0.078666
      f0      :     0.008770  f :     0.050248
      f+1     :     0.010614
      f-1     :     0.005943
      f+2     :     0.007889
      f-2     :     0.005316
      f+3     :     0.005123
      f-3     :     0.006592
 20 H s       :     0.802212  s :     0.802212
      pz      :     0.016055  p :     0.061161
      px      :     0.014348
      py      :     0.030758
 21 H s       :     0.792661  s :     0.792661
      pz      :     0.020600  p :     0.059521
      px      :     0.020871
      py      :     0.018050
 22 H s       :     0.804949  s :     0.804949
      pz      :     0.012962  p :     0.059680
      px      :     0.028417
      py      :     0.018302
 23 H s       :     0.803414  s :     0.803414
      pz      :     0.014182  p :     0.063570
      px      :     0.015030
      py      :     0.034358
 24 H s       :     0.806703  s :     0.806703
      pz      :     0.022790  p :     0.072801
      px      :     0.026637
      py      :     0.023375
 25 H s       :     0.796332  s :     0.796332
      pz      :     0.019951  p :     0.065291
      px      :     0.015395
      py      :     0.029945
 26 H s       :     0.804025  s :     0.804025
      pz      :     0.014206  p :     0.066167
      px      :     0.015273
      py      :     0.036687
 27 H s       :     0.804634  s :     0.804634
      pz      :     0.018908  p :     0.065154
      px      :     0.030970
      py      :     0.015276
 28 H s       :     0.802661  s :     0.802661
      pz      :     0.025529  p :     0.076250
      px      :     0.017842
      py      :     0.032878
 29 H s       :     0.803431  s :     0.803431
      pz      :     0.012196  p :     0.056395
      px      :     0.026785
      py      :     0.017414
 30 C s       :     2.774979  s :     2.774979
      pz      :     1.005678  p :     3.026940
      px      :     0.991596
      py      :     1.029666
      dz2     :     0.112293  d :     0.428243
      dxz     :     0.106496
      dyz     :     0.069087
      dx2y2   :     0.045807
      dxy     :     0.094560
      f0      :     0.008202  f :     0.047253
      f+1     :     0.008506
      f-1     :     0.007818
      f+2     :     0.007291
      f-2     :     0.006874
      f+3     :     0.004578
      f-3     :     0.003986
 31 C s       :     2.787362  s :     2.787362
      pz      :     0.995998  p :     3.031417
      px      :     0.998152
      py      :     1.037267
      dz2     :     0.088192  d :     0.398479
      dxz     :     0.097930
      dyz     :     0.051471
      dx2y2   :     0.087316
      dxy     :     0.073571
      f0      :     0.004299  f :     0.045381
      f+1     :     0.010143
      f-1     :     0.005034
      f+2     :     0.005656
      f-2     :     0.007866
      f+3     :     0.006369
      f-3     :     0.006015
 32 C s       :     2.784520  s :     2.784520
      pz      :     0.995299  p :     3.025795
      px      :     1.000737
      py      :     1.029758
      dz2     :     0.092823  d :     0.405436
      dxz     :     0.083657
      dyz     :     0.086865
      dx2y2   :     0.060431
      dxy     :     0.081660
      f0      :     0.007401  f :     0.045365
      f+1     :     0.009545
      f-1     :     0.004440
      f+2     :     0.009750
      f-2     :     0.004710
      f+3     :     0.004409
      f-3     :     0.005110
 33 C s       :     2.780194  s :     2.780194
      pz      :     0.995945  p :     3.021860
      px      :     1.001463
      py      :     1.024452
      dz2     :     0.085782  d :     0.413685
      dxz     :     0.117530
      dyz     :     0.052793
      dx2y2   :     0.101750
      dxy     :     0.055830
      f0      :     0.007395  f :     0.045931
      f+1     :     0.006894
      f-1     :     0.007733
      f+2     :     0.005038
      f-2     :     0.006678
      f+3     :     0.005554
      f-3     :     0.006639
 34 C s       :     2.774149  s :     2.774149
      pz      :     1.002459  p :     3.022567
      px      :     1.000272
      py      :     1.019836
      dz2     :     0.075555  d :     0.428266
      dxz     :     0.099729
      dyz     :     0.104433
      dx2y2   :     0.068667
      dxy     :     0.079883
      f0      :     0.010622  f :     0.048483
      f+1     :     0.008023
      f-1     :     0.004893
      f+2     :     0.006737
      f-2     :     0.006248
      f+3     :     0.007629
      f-3     :     0.004332
 35 H s       :     0.799617  s :     0.799617
      pz      :     0.017206  p :     0.073196
      px      :     0.020637
      py      :     0.035354
 36 H s       :     0.801691  s :     0.801691
      pz      :     0.013142  p :     0.059623
      px      :     0.025752
      py      :     0.020730
 37 H s       :     0.799501  s :     0.799501
      pz      :     0.029979  p :     0.058920
      px      :     0.013756
      py      :     0.015185
 38 H s       :     0.799028  s :     0.799028
      pz      :     0.016937  p :     0.074565
      px      :     0.019751
      py      :     0.037877
 39 H s       :     0.796702  s :     0.796702
      pz      :     0.023401  p :     0.070004
      px      :     0.016712
      py      :     0.029891
 40 H s       :     0.804762  s :     0.804762
      pz      :     0.013314  p :     0.062738
      px      :     0.028570
      py      :     0.020854
 41 H s       :     0.801882  s :     0.801882
      pz      :     0.015557  p :     0.068052
      px      :     0.015443
      py      :     0.037052
 42 H s       :     0.805403  s :     0.805403
      pz      :     0.024651  p :     0.063725
      px      :     0.024366
      py      :     0.014707
 43 H s       :     0.798161  s :     0.798161
      pz      :     0.016678  p :     0.062680
      px      :     0.022657
      py      :     0.023345
 44 H s       :     0.802021  s :     0.802021
      pz      :     0.023201  p :     0.063042
      px      :     0.013921
      py      :     0.025920
 45 C s       :     2.804340  s :     2.804340
      pz      :     1.025189  p :     3.014510
      px      :     0.989114
      py      :     1.000208
      dz2     :     0.093639  d :     0.396491
      dxz     :     0.068051
      dyz     :     0.040508
      dx2y2   :     0.093442
      dxy     :     0.100851
      f0      :     0.005981  f :     0.041738
      f+1     :     0.004806
      f-1     :     0.002257
      f+2     :     0.006033
      f-2     :     0.007799
      f+3     :     0.008292
      f-3     :     0.006570
 46 C s       :     2.782606  s :     2.782606
      pz      :     1.026805  p :     3.033634
      px      :     1.008892
      py      :     0.997937
      dz2     :     0.045430  d :     0.385551
      dxz     :     0.097194
      dyz     :     0.079871
      dx2y2   :     0.088285
      dxy     :     0.074771
      f0      :     0.003707  f :     0.042832
      f+1     :     0.006589
      f-1     :     0.006584
      f+2     :     0.005913
      f-2     :     0.004606
      f+3     :     0.008957
      f-3     :     0.006477
 47 C s       :     2.777579  s :     2.777579
      pz      :     1.023683  p :     3.030853
      px      :     1.001822
      py      :     1.005348
      dz2     :     0.078485  d :     0.394473
      dxz     :     0.074176
      dyz     :     0.058562
      dx2y2   :     0.084376
      dxy     :     0.098874
      f0      :     0.006112  f :     0.043756
      f+1     :     0.003616
      f-1     :     0.003953
      f+2     :     0.007395
      f-2     :     0.006891
      f+3     :     0.008707
      f-3     :     0.007083
 48 C s       :     2.765568  s :     2.765568
      pz      :     1.021400  p :     3.032049
      px      :     0.997258
      py      :     1.013391
      dz2     :     0.080860  d :     0.433868
      dxz     :     0.092786
      dyz     :     0.050884
      dx2y2   :     0.116243
      dxy     :     0.093096
      f0      :     0.005180  f :     0.048121
      f+1     :     0.008365
      f-1     :     0.003981
      f+2     :     0.007679
      f-2     :     0.005478
      f+3     :     0.007317
      f-3     :     0.010121
 49 C s       :     2.783152  s :     2.783152
      pz      :     1.025277  p :     3.025254
      px      :     0.996761
      py      :     1.003216
      dz2     :     0.062482  d :     0.404805
      dxz     :     0.092405
      dyz     :     0.075276
      dx2y2   :     0.070339
      dxy     :     0.104304
      f0      :     0.004192  f :     0.045714
      f+1     :     0.005261
      f-1     :     0.008499
      f+2     :     0.003989
      f-2     :     0.006909
      f+3     :     0.006949
      f-3     :     0.009915
 50 H s       :     0.805298  s :     0.805298
      pz      :     0.014281  p :     0.058590
      px      :     0.015574
      py      :     0.028736
 51 H s       :     0.806695  s :     0.806695
      pz      :     0.036270  p :     0.063973
      px      :     0.013157
      py      :     0.014546
 52 H s       :     0.805777  s :     0.805777
      pz      :     0.029639  p :     0.074919
      px      :     0.027815
      py      :     0.017465
 53 H s       :     0.800641  s :     0.800641
      pz      :     0.025628  p :     0.064437
      px      :     0.015389
      py      :     0.023420
 54 H s       :     0.807455  s :     0.807455
      pz      :     0.023111  p :     0.076868
      px      :     0.024630
      py      :     0.029128
 55 H s       :     0.802467  s :     0.802467
      pz      :     0.036150  p :     0.065062
      px      :     0.014853
      py      :     0.014059
 56 H s       :     0.801090  s :     0.801090
      pz      :     0.020426  p :     0.073344
      px      :     0.017341
      py      :     0.035576
 57 H s       :     0.790299  s :     0.790299
      pz      :     0.031761  p :     0.062804
      px      :     0.016788
      py      :     0.014254
 58 H s       :     0.804703  s :     0.804703
      pz      :     0.032005  p :     0.070342
      px      :     0.019641
      py      :     0.018695
 59 H s       :     0.807936  s :     0.807936
      pz      :     0.020236  p :     0.061636
      px      :     0.022622
      py      :     0.018778
 60 C s       :     2.797784  s :     2.797784
      pz      :     1.000710  p :     3.014787
      px      :     1.004495
      py      :     1.009582
      dz2     :     0.080193  d :     0.405615
      dxz     :     0.103432
      dyz     :     0.078945
      dx2y2   :     0.068347
      dxy     :     0.074697
      f0      :     0.008993  f :     0.045624
      f+1     :     0.007279
      f-1     :     0.003621
      f+2     :     0.007695
      f-2     :     0.008161
      f+3     :     0.004863
      f-3     :     0.005013
 61 C s       :     2.778184  s :     2.778184
      pz      :     1.003807  p :     3.021266
      px      :     0.999277
      py      :     1.018182
      dz2     :     0.100065  d :     0.416582
      dxz     :     0.093042
      dyz     :     0.049188
      dx2y2   :     0.104358
      dxy     :     0.069930
      f0      :     0.004397  f :     0.047525
      f+1     :     0.009265
      f-1     :     0.006050
      f+2     :     0.005855
      f-2     :     0.008403
      f+3     :     0.005513
      f-3     :     0.008043
 62 C s       :     2.756840  s :     2.756840
      pz      :     1.017923  p :     3.030625
      px      :     0.995036
      py      :     1.017666
      dz2     :     0.090489  d :     0.435963
      dxz     :     0.092174
      dyz     :     0.089434
      dx2y2   :     0.057398
      dxy     :     0.106466
      f0      :     0.007612  f :     0.050228
      f+1     :     0.009839
      f-1     :     0.005162
      f+2     :     0.009152
      f-2     :     0.006382
      f+3     :     0.006888
      f-3     :     0.005193
 63 C s       :     2.765597  s :     2.765597
      pz      :     1.001491  p :     3.019628
      px      :     1.000854
      py      :     1.017282
      dz2     :     0.104981  d :     0.445139
      dxz     :     0.117467
      dyz     :     0.056378
      dx2y2   :     0.096877
      dxy     :     0.069437
      f0      :     0.007727  f :     0.051288
      f+1     :     0.009899
      f-1     :     0.007182
      f+2     :     0.006378
      f-2     :     0.006113
      f+3     :     0.005017
      f-3     :     0.008973
 64 C s       :     2.774689  s :     2.774689
      pz      :     1.005203  p :     3.023561
      px      :     1.001721
      py      :     1.016638
      dz2     :     0.094051  d :     0.415642
      dxz     :     0.081723
      dyz     :     0.059823
      dx2y2   :     0.078848
      dxy     :     0.101196
      f0      :     0.005353  f :     0.047796
      f+1     :     0.006571
      f-1     :     0.007435
      f+2     :     0.009411
      f-2     :     0.004818
      f+3     :     0.008261
      f-3     :     0.005947
 65 H s       :     0.801987  s :     0.801987
      pz      :     0.019988  p :     0.061383
      px      :     0.024639
      py      :     0.016756
 66 H s       :     0.803981  s :     0.803981
      pz      :     0.013633  p :     0.057043
      px      :     0.013455
      py      :     0.029955
 67 H s       :     0.799716  s :     0.799716
      pz      :     0.014802  p :     0.066651
      px      :     0.015288
      py      :     0.036561
 68 H s       :     0.804330  s :     0.804330
      pz      :     0.032408  p :     0.063930
      px      :     0.014394
      py      :     0.017128
 69 H s       :     0.798260  s :     0.798260
      pz      :     0.013856  p :     0.064205
      px      :     0.025287
      py      :     0.025062
 70 H s       :     0.797473  s :     0.797473
      pz      :     0.024237  p :     0.073662
      px      :     0.020204
      py      :     0.029221
 71 H s       :     0.801286  s :     0.801286
      pz      :     0.026036  p :     0.057137
      px      :     0.017009
      py      :     0.014092
 72 H s       :     0.793720  s :     0.793720
      pz      :     0.015345  p :     0.069246
      px      :     0.016553
      py      :     0.037347
 73 H s       :     0.799207  s :     0.799207
      pz      :     0.032443  p :     0.066967
      px      :     0.015169
      py      :     0.019355
 74 H s       :     0.797818  s :     0.797818
      pz      :     0.015099  p :     0.066970
      px      :     0.020239
      py      :     0.031632
 75 C s       :     2.774500  s :     2.774500
      pz      :     1.012798  p :     3.023318
      px      :     1.005245
      py      :     1.005275
      dz2     :     0.087486  d :     0.421631
      dxz     :     0.116159
      dyz     :     0.057384
      dx2y2   :     0.106001
      dxy     :     0.054602
      f0      :     0.006996  f :     0.045488
      f+1     :     0.006398
      f-1     :     0.007336
      f+2     :     0.006701
      f-2     :     0.005873
      f+3     :     0.006571
      f-3     :     0.005613
 76 C s       :     2.775379  s :     2.775379
      pz      :     1.003669  p :     3.021269
      px      :     1.008479
      py      :     1.009120
      dz2     :     0.083663  d :     0.431422
      dxz     :     0.070663
      dyz     :     0.109817
      dx2y2   :     0.096613
      dxy     :     0.070666
      f0      :     0.007605  f :     0.048013
      f+1     :     0.006616
      f-1     :     0.006771
      f+2     :     0.005308
      f-2     :     0.008990
      f+3     :     0.007165
      f-3     :     0.005559
 77 C s       :     2.785692  s :     2.785692
      pz      :     1.012009  p :     3.019318
      px      :     1.003655
      py      :     1.003653
      dz2     :     0.076405  d :     0.417464
      dxz     :     0.069067
      dyz     :     0.087478
      dx2y2   :     0.071397
      dxy     :     0.113117
      f0      :     0.004980  f :     0.045443
      f+1     :     0.006135
      f-1     :     0.006269
      f+2     :     0.006956
      f-2     :     0.006494
      f+3     :     0.005640
      f-3     :     0.008969
 78 C s       :     2.788422  s :     2.788422
      pz      :     1.008464  p :     3.031995
      px      :     1.008718
      py      :     1.014813
      dz2     :     0.069890  d :     0.398313
      dxz     :     0.074382
      dyz     :     0.096421
      dx2y2   :     0.079773
      dxy     :     0.077847
      f0      :     0.005652  f :     0.044752
      f+1     :     0.005099
      f-1     :     0.007669
      f+2     :     0.006103
      f-2     :     0.007482
      f+3     :     0.006890
      f-3     :     0.005859
 79 C s       :     2.783698  s :     2.783698
      pz      :     1.012041  p :     3.026124
      px      :     1.007906
      py      :     1.006177
      dz2     :     0.099204  d :     0.410550
      dxz     :     0.053380
      dyz     :     0.066143
      dx2y2   :     0.089534
      dxy     :     0.102290
      f0      :     0.005606  f :     0.044839
      f+1     :     0.003127
      f-1     :     0.005087
      f+2     :     0.008221
      f-2     :     0.008052
      f+3     :     0.007560
      f-3     :     0.007185
 80 H s       :     0.803258  s :     0.803258
      pz      :     0.024406  p :     0.066718
      px      :     0.026745
      py      :     0.015567
 81 H s       :     0.801831  s :     0.801831
      pz      :     0.014566  p :     0.067142
      px      :     0.016452
      py      :     0.036123
 82 H s       :     0.797646  s :     0.797646
      pz      :     0.024168  p :     0.059962
      px      :     0.018061
      py      :     0.017732
 83 H s       :     0.802802  s :     0.802802
      pz      :     0.014694  p :     0.063519
      px      :     0.035529
      py      :     0.013296
 84 H s       :     0.803887  s :     0.803887
      pz      :     0.030062  p :     0.065359
      px      :     0.018340
      py      :     0.016957
 85 H s       :     0.803760  s :     0.803760
      pz      :     0.013791  p :     0.058712
      px      :     0.024185
      py      :     0.020736
 86 H s       :     0.804418  s :     0.804418
      pz      :     0.015230  p :     0.064492
      px      :     0.033234
      py      :     0.016027
 87 H s       :     0.794440  s :     0.794440
      pz      :     0.027308  p :     0.067130
      px      :     0.018087
      py      :     0.021735
 88 H s       :     0.804389  s :     0.804389
      pz      :     0.018283  p :     0.067557
      px      :     0.029281
      py      :     0.019993
 89 H s       :     0.805535  s :     0.805535
      pz      :     0.036566  p :     0.063818
      px      :     0.013716
      py      :     0.013536


                      *****************************
                      * 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      6.2037     6.0000    -0.2037     3.9974     3.6844     0.3130
  1 C      6.2588     6.0000    -0.2588     3.9877     3.6607     0.3269
  2 C      6.2305     6.0000    -0.2305     3.9895     3.6722     0.3173
  3 C      6.1919     6.0000    -0.1919     3.9826     3.6677     0.3150
  4 C      6.2241     6.0000    -0.2241     3.9889     3.6767     0.3122
  5 H      0.8848     1.0000     0.1152     0.9779     0.9289     0.0490
  6 H      0.8927     1.0000     0.1073     0.9780     0.9281     0.0500
  7 H      0.8844     1.0000     0.1156     0.9727     0.9200     0.0527
  8 H      0.8812     1.0000     0.1188     0.9744     0.9235     0.0508
  9 H      0.8947     1.0000     0.1053     0.9735     0.9214     0.0521
 10 H      0.8810     1.0000     0.1190     0.9744     0.9254     0.0489
 11 H      0.8883     1.0000     0.1117     0.9789     0.9264     0.0525
 12 H      0.8945     1.0000     0.1055     0.9741     0.9214     0.0526
 13 H      0.8977     1.0000     0.1023     0.9755     0.9258     0.0497
 14 H      0.8805     1.0000     0.1195     0.9770     0.9265     0.0505
 15 C      6.2543     6.0000    -0.2543     3.9874     3.6586     0.3288
 16 C      6.2519     6.0000    -0.2519     3.9576     3.6389     0.3187
 17 C      6.1956     6.0000    -0.1956     4.0013     3.6852     0.3161
 18 C      6.2274     6.0000    -0.2274     3.9924     3.6681     0.3243
 19 C      6.1603     6.0000    -0.1603     3.9607     3.6447     0.3160
 20 H      0.8779     1.0000     0.1221     0.9696     0.9183     0.0513
 21 H      0.8918     1.0000     0.1082     0.9771     0.9220     0.0551
 22 H      0.8924     1.0000     0.1076     0.9725     0.9187     0.0538
 23 H      0.8910     1.0000     0.1090     0.9771     0.9243     0.0529
 24 H      0.8872     1.0000     0.1128     0.9874     0.9395     0.0479
 25 H      0.8901     1.0000     0.1099     0.9831     0.9316     0.0514
 26 H      0.8940     1.0000     0.1060     0.9782     0.9249     0.0532
 27 H      0.8834     1.0000     0.1166     0.9732     0.9221     0.0511
 28 H      0.9138     1.0000     0.0862     0.9961     0.9470     0.0491
 29 H      0.8816     1.0000     0.1184     0.9707     0.9174     0.0533
 30 C      6.1932     6.0000    -0.1932     3.9663     3.6478     0.3184
 31 C      6.2084     6.0000    -0.2084     3.9832     3.6611     0.3221
 32 C      6.2158     6.0000    -0.2158     3.9877     3.6686     0.3192
 33 C      6.2323     6.0000    -0.2323     4.0053     3.6901     0.3152
 34 C      6.1940     6.0000    -0.1940     4.0016     3.6885     0.3132
 35 H      0.9074     1.0000     0.0926     0.9905     0.9395     0.0510
 36 H      0.9245     1.0000     0.0755     1.0023     0.9452     0.0571
 37 H      0.8989     1.0000     0.1011     0.9906     0.9352     0.0554
 38 H      0.8951     1.0000     0.1049     0.9826     0.9334     0.0492
 39 H      0.8979     1.0000     0.1021     0.9793     0.9285     0.0508
 40 H      0.8814     1.0000     0.1186     0.9763     0.9255     0.0508
 41 H      0.8917     1.0000     0.1083     0.9756     0.9255     0.0501
 42 H      0.8885     1.0000     0.1115     0.9816     0.9307     0.0509
 43 H      0.8966     1.0000     0.1034     0.9826     0.9302     0.0525
 44 H      0.8834     1.0000     0.1166     0.9753     0.9244     0.0509
 45 C      6.2677     6.0000    -0.2677     3.9865     3.6568     0.3298
 46 C      6.1597     6.0000    -0.1597     3.9991     3.6856     0.3135
 47 C      6.2438     6.0000    -0.2438     4.0025     3.6811     0.3214
 48 C      6.1828     6.0000    -0.1828     3.9388     3.6211     0.3177
 49 C      6.1917     6.0000    -0.1917     3.9867     3.6696     0.3172
 50 H      0.8916     1.0000     0.1084     0.9738     0.9186     0.0552
 51 H      0.8822     1.0000     0.1178     0.9731     0.9211     0.0521
 52 H      0.8861     1.0000     0.1139     0.9859     0.9387     0.0472
 53 H      0.9074     1.0000     0.0926     0.9963     0.9428     0.0536
 54 H      0.8855     1.0000     0.1145     0.9817     0.9341     0.0476
 55 H      0.8940     1.0000     0.1060     0.9834     0.9299     0.0535
 56 H      0.8948     1.0000     0.1052     0.9872     0.9370     0.0501
 57 H      0.9344     1.0000     0.0656     1.0013     0.9445     0.0567
 58 H      0.8871     1.0000     0.1129     0.9812     0.9324     0.0488
 59 H      0.8943     1.0000     0.1057     0.9759     0.9234     0.0525
 60 C      6.2432     6.0000    -0.2432     3.9863     3.6626     0.3237
 61 C      6.2094     6.0000    -0.2094     3.9741     3.6608     0.3134
 62 C      6.2245     6.0000    -0.2245     3.9944     3.6857     0.3086
 63 C      6.1916     6.0000    -0.1916     3.9475     3.6345     0.3130
 64 C      6.1922     6.0000    -0.1922     3.9892     3.6778     0.3113
 65 H      0.8867     1.0000     0.1133     0.9778     0.9253     0.0525
 66 H      0.8909     1.0000     0.1091     0.9773     0.9234     0.0539
 67 H      0.8953     1.0000     0.1047     0.9792     0.9284     0.0509
 68 H      0.8869     1.0000     0.1131     0.9770     0.9263     0.0507
 69 H      0.8852     1.0000     0.1148     0.9768     0.9259     0.0509
 70 H      0.8894     1.0000     0.1106     0.9806     0.9317     0.0489
 71 H      0.8976     1.0000     0.1024     0.9769     0.9220     0.0549
 72 H      0.9345     1.0000     0.0655     1.0146     0.9603     0.0543
 73 H      0.8901     1.0000     0.1099     0.9815     0.9317     0.0498
 74 H      0.8897     1.0000     0.1103     0.9778     0.9277     0.0501
 75 C      6.2072     6.0000    -0.2072     4.0040     3.6905     0.3135
 76 C      6.2014     6.0000    -0.2014     4.0006     3.6892     0.3114
 77 C      6.2337     6.0000    -0.2337     4.0145     3.6942     0.3202
 78 C      6.2066     6.0000    -0.2066     3.9585     3.6370     0.3215
 79 C      6.2528     6.0000    -0.2528     3.9954     3.6738     0.3216
 80 H      0.8938     1.0000     0.1062     0.9764     0.9255     0.0509
 81 H      0.8864     1.0000     0.1136     0.9760     0.9257     0.0503
 82 H      0.9001     1.0000     0.0999     0.9760     0.9225     0.0535
 83 H      0.8797     1.0000     0.1203     0.9777     0.9277     0.0500
 84 H      0.8875     1.0000     0.1125     0.9769     0.9259     0.0510
 85 H      0.8919     1.0000     0.1081     0.9727     0.9191     0.0536
 86 H      0.8688     1.0000     0.1312     0.9700     0.9210     0.0490
 87 H      0.9084     1.0000     0.0916     0.9837     0.9308     0.0529
 88 H      0.8995     1.0000     0.1005     0.9776     0.9265     0.0511
 89 H      0.8814     1.0000     0.1186     0.9759     0.9245     0.0514

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9148 B(  0-C ,  4-C ) :   0.9212 B(  0-C ,  5-H ) :   0.9385 
B(  0-C ,  6-H ) :   0.9470 B(  1-C ,  2-C ) :   0.9008 B(  1-C ,  7-H ) :   0.9365 
B(  1-C ,  8-H ) :   0.9413 B(  2-C ,  3-C ) :   0.9317 B(  2-C ,  9-H ) :   0.9268 
B(  2-C , 10-H ) :   0.9376 B(  3-C ,  4-C ) :   0.9177 B(  3-C , 11-H ) :   0.9310 
B(  3-C , 12-H ) :   0.9376 B(  4-C , 13-H ) :   0.9476 B(  4-C , 14-H ) :   0.9339 
B( 15-C , 16-C ) :   0.9117 B( 15-C , 19-C ) :   0.9077 B( 15-C , 20-H ) :   0.9284 
B( 15-C , 21-H ) :   0.9338 B( 16-C , 17-C ) :   0.9082 B( 16-C , 22-H ) :   0.9371 
B( 16-C , 23-H ) :   0.9362 B( 17-C , 18-C ) :   0.9185 B( 17-C , 24-H ) :   0.9458 
B( 17-C , 25-H ) :   0.9400 B( 18-C , 19-C ) :   0.9149 B( 18-C , 26-H ) :   0.9342 
B( 18-C , 27-H ) :   0.9334 B( 19-C , 28-H ) :   0.9438 B( 19-C , 29-H ) :   0.9258 
B( 30-C , 31-C ) :   0.9064 B( 30-C , 34-C ) :   0.9231 B( 30-C , 35-H ) :   0.9477 
B( 30-C , 36-H ) :   0.9278 B( 31-C , 32-C ) :   0.9169 B( 31-C , 37-H ) :   0.9219 
B( 31-C , 38-H ) :   0.9479 B( 32-C , 33-C ) :   0.9198 B( 32-C , 39-H ) :   0.9431 
B( 32-C , 40-H ) :   0.9331 B( 33-C , 34-C ) :   0.9280 B( 33-C , 41-H ) :   0.9411 
B( 33-C , 42-H ) :   0.9368 B( 34-C , 43-H ) :   0.9369 B( 34-C , 44-H ) :   0.9326 
B( 45-C , 46-C ) :   0.9191 B( 45-C , 49-C ) :   0.9042 B( 45-C , 50-H ) :   0.9362 
B( 45-C , 51-H ) :   0.9374 B( 46-C , 47-C ) :   0.9105 B( 46-C , 52-H ) :   0.9469 
B( 46-C , 53-H ) :   0.9396 B( 47-C , 48-C ) :   0.8898 B( 47-C , 54-H ) :   0.9504 
B( 47-C , 55-H ) :   0.9387 B( 48-C , 49-C ) :   0.9111 B( 48-C , 56-H ) :   0.9374 
B( 48-C , 57-H ) :   0.9535 B( 49-C , 58-H ) :   0.9395 B( 49-C , 59-H ) :   0.9400 
B( 60-C , 61-C ) :   0.9046 B( 60-C , 64-C ) :   0.9269 B( 60-C , 65-H ) :   0.9355 
B( 60-C , 66-H ) :   0.9335 B( 61-C , 62-C ) :   0.9186 B( 61-C , 67-H ) :   0.9443 
B( 61-C , 68-H ) :   0.9381 B( 62-C , 63-C ) :   0.9075 B( 62-C , 69-H ) :   0.9315 
B( 62-C , 70-H ) :   0.9514 B( 63-C , 64-C ) :   0.9044 B( 63-C , 71-H ) :   0.9251 
B( 63-C , 72-H ) :   0.9489 B( 64-C , 73-H ) :   0.9370 B( 64-C , 74-H ) :   0.9425 
B( 75-C , 76-C ) :   0.9277 B( 75-C , 79-C ) :   0.9239 B( 75-C , 80-H ) :   0.9367 
B( 75-C , 81-H ) :   0.9366 B( 76-C , 77-C ) :   0.9363 B( 76-C , 82-H ) :   0.9310 
B( 76-C , 83-H ) :   0.9350 B( 77-C , 78-C ) :   0.9100 B( 77-C , 84-H ) :   0.9366 
B( 77-C , 85-H ) :   0.9339 B( 78-C , 79-C ) :   0.9054 B( 78-C , 86-H ) :   0.9304 
B( 78-C , 87-H ) :   0.9415 B( 79-C , 88-H ) :   0.9417 B( 79-C , 89-H ) :   0.9326 



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

Total time                : 1766.402 sec
Integral trafo            :   20.244 sec (  1.1%)
FC preparation            :   39.154 sec (  2.2%)
I/O of integrals          :    0.571 sec (  0.0%)
K(i,j) Operators          :  100.121 sec (  5.7%)
T(i,j) pair energies      :    8.324 sec (  0.5%)
V-calculation             :    0.147 sec (  0.0%)
V**(-1/2)                 :    1.126 sec (  0.1%)
Gamma(ia|P)               :   92.183 sec (  5.2%)
Gamma-Trafo               :    6.683 sec (  0.4%)
D(virtual)                :    2.759 sec (  0.2%)
D(internal)               :  255.503 sec ( 14.5%)
W(virtual)                :    5.517 sec (  0.3%)
W(internal)               :  559.529 sec ( 31.7%)
L(virtual)                :   85.870 sec (  4.9%)
L(internal)               :    3.238 sec (  0.2%)
G(D)                      :   22.376 sec (  1.3%)
G(Z)                      :   23.317 sec (  1.3%)
Z-Vector Solution         :   56.790 sec (  3.2%)
3-Index Derivative        :  123.924 sec (  7.0%)
2-Index Derivative        :    1.212 sec (  0.1%)
Separable Gradient (RIJ)  :   24.001 sec (  1.4%)
Separable Gradient (COSX) :  176.367 sec ( 10.0%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.279199064 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.01762172   0.01061792   0.01031372
  1:   0.00903652  -0.01183894   0.00351684
  2:  -0.01198755  -0.01562419   0.02082315
  3:   0.00688751  -0.00443005  -0.05245098
  4:  -0.00073847   0.01159602  -0.00182729
  5:   0.01485709   0.00455693  -0.00732903
  6:   0.00186716  -0.01077573   0.00898651
  7:   0.00558897   0.01336211  -0.01438839
  8:  -0.00469341  -0.00057233  -0.00154959
  9:   0.01111206   0.00487985  -0.01249149
 10:   0.00226424   0.00574059   0.01300878
 11:   0.00594102  -0.00311967   0.01110633
 12:  -0.00388693   0.00641651   0.01256768
 13:  -0.02336154  -0.02083358   0.00103246
 14:   0.00611020   0.00894846   0.00827993
 15:  -0.02993359  -0.00479076   0.02620254
 16:  -0.03327887   0.01419827   0.02857227
 17:   0.04865592   0.01954421   0.02376516
 18:  -0.00155526  -0.00460402  -0.03403458
 19:   0.02675383   0.03527814  -0.01050748
 20:  -0.01421090  -0.01545134  -0.00309374
 21:   0.02471857   0.02406256  -0.00166402
 22:   0.01613431   0.00913786   0.00281625
 23:  -0.00074981  -0.00680484  -0.00554371
 24:  -0.00888571  -0.02116311  -0.02185516
 25:   0.01140704  -0.01289918  -0.01022862
 26:  -0.00391011   0.00228210   0.00230447
 27:  -0.00561312   0.00327258  -0.00447199
 28:   0.00014490  -0.03047412   0.01857878
 29:  -0.02702251  -0.00981543  -0.01405617
 30:   0.01790816  -0.00914419   0.02655748
 31:   0.01288905  -0.02554725  -0.01458274
 32:   0.00261682  -0.01338600  -0.00052261
 33:  -0.00872663   0.00711134   0.00553550
 34:   0.00342558  -0.02003159  -0.01645602
 35:   0.01835614   0.02627217  -0.00266505
 36:  -0.02621433   0.01014132  -0.00908733
 37:  -0.02059339   0.01178939  -0.03023415
 38:   0.00224075   0.03424780   0.01629891
 39:  -0.02146954  -0.01302511   0.00218423
 40:   0.01371826  -0.00319009   0.01005444
 41:   0.00323505  -0.01082009  -0.00158796
 42:   0.00497121   0.00022628   0.00370185
 43:  -0.00936112   0.00546225  -0.00400322
 44:   0.00444460   0.00082071   0.01330859
 45:  -0.02917170  -0.02575558   0.00305139
 46:  -0.04024364   0.00163230  -0.04802075
 47:  -0.02455592  -0.03637359  -0.00555308
 48:  -0.01630826  -0.00393748  -0.05323680
 49:   0.02800345  -0.03766481  -0.00408365
 50:   0.02403692   0.01908496   0.00474468
 51:   0.00099244   0.00547891  -0.00890755
 52:   0.02724557   0.00504486   0.02589221
 53:  -0.00578619   0.00486780   0.00934823
 54:   0.02316809   0.02747202   0.02041835
 55:   0.00247760  -0.00738538   0.00891211
 56:   0.00378808   0.02530881   0.01869817
 57:   0.00991498  -0.00258050   0.01006251
 58:  -0.01039226   0.00725480   0.01325342
 59:   0.00869831   0.01495278   0.00862320
 60:   0.00866529   0.01608457  -0.00690244
 61:  -0.00044202   0.00361565   0.00226182
 62:  -0.01078048   0.02718766  -0.00567638
 63:  -0.01215713  -0.00018993   0.05192023
 64:   0.01662597   0.01149566  -0.01433671
 65:  -0.00444625   0.00726493   0.02282104
 66:  -0.00250482  -0.03180487  -0.00820569
 67:  -0.00885517   0.00317722  -0.01166839
 68:   0.00232509   0.00459576   0.00574772
 69:   0.00081283  -0.00226291   0.01119466
 70:  -0.01037671  -0.02212630  -0.03048329
 71:   0.00964916   0.00300126  -0.02811493
 72:  -0.00655659  -0.01094367  -0.00921776
 73:   0.01513031  -0.00279573   0.00635431
 74:   0.00190732  -0.00652625   0.01404707
 75:   0.00869197  -0.00074522  -0.02202361
 76:   0.01774981   0.02786314   0.02834357
 77:  -0.00314796  -0.03439765  -0.00692782
 78:  -0.02793157   0.00671459  -0.01276849
 79:  -0.00360200   0.00000228   0.00933968
 80:  -0.00299834  -0.00876748  -0.00723287
 81:  -0.00242487   0.00746224   0.01200562
 82:  -0.00775770  -0.00799500  -0.00991648
 83:   0.00563839  -0.00411993  -0.00460899
 84:  -0.00606930   0.00888475   0.00549904
 85:   0.01914096   0.01412486   0.00010597
 86:  -0.01141416  -0.00116490  -0.00352000
 87:   0.01226021  -0.01481795   0.00102011
 88:   0.00429018   0.01028254   0.00350567
 89:  -0.00469992  -0.00234670   0.00920714

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.263108
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.0 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.279199064293
-------------------------   --------------------


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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (39.677290, 30.567505 25.819068)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.50609      -0.37384      -0.23212
Nuclear contribution   :      0.44184       0.43380       0.28920
                        -----------------------------------------
Total Dipole Moment    :     -0.06426       0.05996       0.05709
                        -----------------------------------------
Magnitude (a.u.)       :      0.10480
Magnitude (Debye)      :      0.26638



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003397     0.002088     0.001639 
Rotational constants in MHz :   101.827168    62.609230    49.143893 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.077830    -0.069982    -0.005325 
x,y,z [Debye]:     0.197829    -0.177880    -0.013536 

 

                         *** MP2 UNRELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (39.677290, 30.567505 25.819068)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.50550      -0.37304      -0.23133
Nuclear contribution   :      0.44184       0.43380       0.28920
                        -----------------------------------------
Total Dipole Moment    :     -0.06366       0.06076       0.05787
                        -----------------------------------------
Magnitude (a.u.)       :      0.10533
Magnitude (Debye)      :      0.26772



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003397     0.002088     0.001639 
Rotational constants in MHz :   101.827168    62.609230    49.143893 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.078822    -0.069715    -0.004580 
x,y,z [Debye]:     0.200349    -0.177200    -0.011642 

 

                           *** MP2 RELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (39.677290, 30.567505 25.819068)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.49318      -0.36786      -0.21815
Nuclear contribution   :      0.44184       0.43380       0.28920
                        -----------------------------------------
Total Dipole Moment    :     -0.05135       0.06594       0.07105
                        -----------------------------------------
Magnitude (a.u.)       :      0.10969
Magnitude (Debye)      :      0.27882



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003397     0.002088     0.001639 
Rotational constants in MHz :   101.827168    62.609230    49.143893 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.087628    -0.065008     0.011307 
x,y,z [Debye]:     0.222732    -0.165237     0.028739 

 

Timings for individual modules:

Sum of individual times         ...     2023.621 sec (=  33.727 min)
GTO integral calculation        ...        5.586 sec (=   0.093 min)   0.3 %
SCF iterations                  ...      247.975 sec (=   4.133 min)  12.3 %
MP2 module                      ...     1770.060 sec (=  29.501 min)  87.5 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 49 seconds 950 msec
