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

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



                  #######################################################
                  #                        -***-                        #
                  #          Department of theory and spectroscopy      #
                  #    Directorship and core code : Frank Neese         #
                  #        Max Planck Institute fuer Kohlenforschung    #
                  #                Kaiser Wilhelm Platz 1               #
                  #                 D-45470 Muelheim/Ruhr               #
                  #                      Germany                        #
                  #                                                     #
                  #                  All rights reserved                #
                  #                        -***-                        #
                  #######################################################


                         Program Version 5.0.3 -  RELEASE  -


 With contributions from (in alphabetic order):
   Daniel Aravena         : Magnetic Suceptibility
   Michael Atanasov       : Ab Initio Ligand Field Theory (pilot matlab implementation)
   Alexander A. Auer      : GIAO ZORA, VPT2 properties, NMR spectrum
   Ute Becker             : Parallelization
   Giovanni Bistoni       : ED, misc. LED, open-shell LED, HFLD
   Martin Brehm           : Molecular dynamics
   Dmytro Bykov           : SCF Hessian
   Vijay G. Chilkuri      : MRCI spin determinant printing, contributions to CSF-ICE
   Dipayan Datta          : RHF DLPNO-CCSD density
   Achintya Kumar Dutta   : EOM-CC, STEOM-CC
   Dmitry Ganyushin       : Spin-Orbit,Spin-Spin,Magnetic field MRCI
   Miquel Garcia          : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme
   Yang Guo               : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
   Andreas Hansen         : Spin unrestricted coupled pair/coupled cluster methods
   Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals
   Lee Huntington         : MR-EOM, pCC
   Robert Izsak           : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
   Marcus Kettner         : VPT2
   Christian Kollmar      : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K
   Simone Kossmann        : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
   Martin Krupicka        : Initial AUTO-CI
   Lucas Lang             : DCDCAS
   Marvin Lechner         : AUTO-CI (C++ implementation), FIC-MRCC
   Dagmar Lenk            : GEPOL surface, SMD
   Dimitrios Liakos       : Extrapolation schemes; Compound Job, initial MDCI parallelization
   Dimitrios Manganas     : Further ROCIS development; embedding schemes
   Dimitrios Pantazis     : SARC Basis sets
   Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
   Taras Petrenko         : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
   Peter Pinski           : DLPNO-MP2, DLPNO-MP2 Gradient
   Christoph Reimann      : Effective Core Potentials
   Marius Retegan         : Local ZFS, SOC
   Christoph Riplinger    : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
   Tobias Risthaus        : Range-separated hybrids, TD-DFT gradient, RPA, STAB
   Michael Roemelt        : Original ROCIS implementation
   Masaaki Saitow         : Open-shell DLPNO-CCSD energy and density
   Barbara Sandhoefer     : DKH picture change effects
   Avijit Sen             : IP-ROCIS
   Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
   Bernardo de Souza      : ESD, SOC TD-DFT
   Georgi Stoychev        : AutoAux, RI-MP2 NMR, DLPNO-MP2 response
   Willem Van den Heuvel  : Paramagnetic NMR
   Boris Wezisla          : Elementary symmetry handling
   Frank Wennmohs         : Technical directorship


 We gratefully acknowledge several colleagues who have allowed us to
 interface, adapt or use parts of their codes:
   Stefan Grimme, W. Hujo, H. Kruse, P. Pracht,  : VdW corrections, initial TS optimization,
                  C. Bannwarth, S. Ehlert          DFT functionals, gCP, sTDA/sTD-DF
   Ed Valeev, F. Pavosevic, A. Kumar             : LibInt (2-el integral package), F12 methods
   Garnet Chan, S. Sharma, J. Yang, R. Olivares  : DMRG
   Ulf Ekstrom                                   : XCFun DFT Library
   Mihaly Kallay                                 : mrcc  (arbitrary order and MRCC methods)
   Jiri Pittner, Ondrej Demel                    : Mk-CCSD
   Frank Weinhold                                : gennbo (NPA and NBO analysis)
   Christopher J. Cramer and Donald G. Truhlar   : smd solvation model
   Lars Goerigk                                  : TD-DFT with DH, B97 family of functionals
   V. Asgeirsson, H. Jonsson                     : NEB implementation
   FAccTs GmbH                                   : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
                                                   MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
                                                   LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
                                                   nearIR, NL-DFT gradient (VV10), updates on ESD,
                                                   ML-optimized integration grids
   S Lehtola, MJT Oliveira, MAL Marques          : LibXC Library
   Liviu Ungur et al                             : ANISO software


 Your calculation uses the libint2 library for the computation of 2-el integrals
 For citations please refer to: http://libint.valeyev.net

 Your ORCA version has been built with support for libXC version: 5.1.0
 For citations please refer to: https://tddft.org/programs/libxc/

 This ORCA versions uses:
   CBLAS   interface :  Fast vector & matrix operations
   LAPACKE interface :  Fast linear algebra routines
   SCALAPACK package :  Parallel linear algebra routines
   Shared memory     :  Shared parallel matrices
   BLAS/LAPACK       :  OpenBLAS 0.3.15  USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED
        Core in use  :  SkylakeX
   Copyright (c) 2011-2014, The OpenBLAS Project


================================================================================

----- Orbital basis set information -----
Your calculation utilizes the basis: def2-TZVP
   F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).

----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
   F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).

----- AuxC basis set information -----
Your calculation utilizes the auxiliary basis: def2-TZVP/C
  H-La, Hf-Rn : A. Hellweg, C. Hattig, S. Hofener and W. Klopper, Theor. Chem. Acc. 117, 587 (2007).
        Ce-Lu : J. Chmela and M. E. Harding, Mol. Phys. (2018).

================================================================================
                                        WARNINGS
                       Please study these warnings very carefully!
================================================================================


WARNING: The frozen-core approximation for MP2-gradient calculations is turned on by default.

WARNING: Post HF methods need fully converged wavefunctions
  ===> : Setting SCFConvForced true
         You can overwrite this default with %scf ConvForced false 


INFO   : the flag for use of the SHARK integral package has been found!

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  15.92  15.98  14.41  #1
| 14>   C  17.19  15.32  14.89  #2
| 15>   C  17.58  16  16.26  #3
| 16>   C  16.4  16.89  16.67  #4
| 17>   C  15.3  16.7  15.62  #5
| 18>   H  15.33  15.2  13.99  #6
| 19>   H  16.11  16.75  13.67  #7
| 20>   H  17.85  15.53  14.04  #8
| 21>   H  16.91  14.27  14.98  #9
| 22>   H  18.48  16.68  16.25  #10
| 23>   H  17.79  15.19  16.98  #11
| 24>   H  16.69  17.97  16.83  #12
| 25>   H  16.01  16.72  17.66  #13
| 26>   H  14.7  17.57  15.28  #14
| 27>   H  14.63  16.01  16.08  #15
| 28>   C  19.28  21.09  16.75  #16
| 29>   C  19.63  20.82  18.23  #17
| 30>   C  20.74  19.73  18.16  #18
| 31>   C  20.81  19.24  16.67  #19
| 32>   C  20.17  20.31  15.78  #20
| 33>   H  19.35  22.17  16.47  #21
| 34>   H  18.25  20.74  16.61  #22
| 35>   H  18.76  20.65  18.87  #23
| 36>   H  20.01  21.73  18.62  #24
| 37>   H  20.55  18.93  18.86  #25
| 38>   H  21.67  20.17  18.43  #26
| 39>   H  20.49  18.21  16.57  #27
| 40>   H  21.88  19.23  16.55  #28
| 41>   H  19.44  19.87  15.07  #29
| 42>   H  20.93  20.91  15.24  #30
| 43>   C  19.71  11.31  18.26  #31
| 44>   C  19  10.06  18.76  #32
| 45>   C  18.11  10.44  19.95  #33
| 46>   C  18.3  11.88  20.21  #34
| 47>   C  19.26  12.48  19.15  #35
| 48>   H  19.43  11.57  17.24  #36
| 49>   H  20.83  11.21  18.25  #37
| 50>   H  19.69  9.23  18.97  #38
| 51>   H  18.43  9.78  17.9  #39
| 52>   H  18.38  9.94  20.92  #40
| 53>   H  17.04  10.26  19.74  #41
| 54>   H  18.97  12.08  21.08  #42
| 55>   H  17.38  12.48  20.36  #43
| 56>   H  20.18  12.91  19.57  #44
| 57>   H  18.81  13.24  18.56  #45
| 58>   C  14.01  12.78  15.8  #46
| 59>   C  14.01  13.18  17.29  #47
| 60>   C  15.23  12.48  17.99  #48
| 61>   C  15.89  11.59  16.88  #49
| 62>   C  14.82  11.54  15.7  #50
| 63>   H  14.19  13.57  15.05  #51
| 64>   H  13.01  12.59  15.41  #52
| 65>   H  13.11  12.77  17.79  #53
| 66>   H  14.05  14.26  17.44  #54
| 67>   H  14.87  11.81  18.76  #55
| 68>   H  15.94  13.18  18.38  #56
| 69>   H  16.13  10.63  17.32  #57
| 70>   H  16.93  11.93  16.54  #58
| 71>   H  14.12  10.63  15.84  #59
| 72>   H  15.22  11.36  14.69  #60
| 73>   C  16.8  21.98  12.68  #61
| 74>   C  16.45  20.65  13.46  #62
| 75>   C  17.32  19.56  12.84  #63
| 76>   C  17.98  20.19  11.55  #64
| 77>   C  18.09  21.65  11.88  #65
| 78>   H  16.98  22.81  13.42  #66
| 79>   H  15.91  22.2  12.13  #67
| 80>   H  15.36  20.42  13.63  #68
| 81>   H  16.87  20.85  14.41  #69
| 82>   H  16.63  18.77  12.49  #70
| 83>   H  17.97  19.07  13.53  #71
| 84>   H  17.41  20.13  10.6  #72
| 85>   H  18.92  19.77  11.24  #73
| 86>   H  18.11  22.23  10.95  #74
| 87>   H  19.04  21.88  12.42  #75
| 88>   C  18.23  12.65  12.5  #76
| 89>   C  17.05  13.28  11.66  #77
| 90>   C  16.63  12.18  10.78  #78
| 91>   C  17.05  10.87  11.38  #79
| 92>   C  18.21  11.08  12.29  #80
| 93>   H  18.07  12.76  13.53  #81
| 94>   H  19.22  13.03  12.19  #82
| 95>   H  17.37  14.05  10.95  #83
| 96>   H  16.2  13.66  12.26  #84
| 97>   H  17.1  12.41  9.83  #85
| 98>   H  15.53  12.28  10.6  #86
| 99>   H  17.42  10.28  10.57  #87
|100>   H  16.23  10.33  11.92  #88
|101>   H  19.17  10.61  12.1  #89
|102>   H  17.93  10.76  13.28  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     15.920000   15.980000   14.410000
  C     17.190000   15.320000   14.890000
  C     17.580000   16.000000   16.260000
  C     16.400000   16.890000   16.670000
  C     15.300000   16.700000   15.620000
  H     15.330000   15.200000   13.990000
  H     16.110000   16.750000   13.670000
  H     17.850000   15.530000   14.040000
  H     16.910000   14.270000   14.980000
  H     18.480000   16.680000   16.250000
  H     17.790000   15.190000   16.980000
  H     16.690000   17.970000   16.830000
  H     16.010000   16.720000   17.660000
  H     14.700000   17.570000   15.280000
  H     14.630000   16.010000   16.080000
  C     19.280000   21.090000   16.750000
  C     19.630000   20.820000   18.230000
  C     20.740000   19.730000   18.160000
  C     20.810000   19.240000   16.670000
  C     20.170000   20.310000   15.780000
  H     19.350000   22.170000   16.470000
  H     18.250000   20.740000   16.610000
  H     18.760000   20.650000   18.870000
  H     20.010000   21.730000   18.620000
  H     20.550000   18.930000   18.860000
  H     21.670000   20.170000   18.430000
  H     20.490000   18.210000   16.570000
  H     21.880000   19.230000   16.550000
  H     19.440000   19.870000   15.070000
  H     20.930000   20.910000   15.240000
  C     19.710000   11.310000   18.260000
  C     19.000000   10.060000   18.760000
  C     18.110000   10.440000   19.950000
  C     18.300000   11.880000   20.210000
  C     19.260000   12.480000   19.150000
  H     19.430000   11.570000   17.240000
  H     20.830000   11.210000   18.250000
  H     19.690000    9.230000   18.970000
  H     18.430000    9.780000   17.900000
  H     18.380000    9.940000   20.920000
  H     17.040000   10.260000   19.740000
  H     18.970000   12.080000   21.080000
  H     17.380000   12.480000   20.360000
  H     20.180000   12.910000   19.570000
  H     18.810000   13.240000   18.560000
  C     14.010000   12.780000   15.800000
  C     14.010000   13.180000   17.290000
  C     15.230000   12.480000   17.990000
  C     15.890000   11.590000   16.880000
  C     14.820000   11.540000   15.700000
  H     14.190000   13.570000   15.050000
  H     13.010000   12.590000   15.410000
  H     13.110000   12.770000   17.790000
  H     14.050000   14.260000   17.440000
  H     14.870000   11.810000   18.760000
  H     15.940000   13.180000   18.380000
  H     16.130000   10.630000   17.320000
  H     16.930000   11.930000   16.540000
  H     14.120000   10.630000   15.840000
  H     15.220000   11.360000   14.690000
  C     16.800000   21.980000   12.680000
  C     16.450000   20.650000   13.460000
  C     17.320000   19.560000   12.840000
  C     17.980000   20.190000   11.550000
  C     18.090000   21.650000   11.880000
  H     16.980000   22.810000   13.420000
  H     15.910000   22.200000   12.130000
  H     15.360000   20.420000   13.630000
  H     16.870000   20.850000   14.410000
  H     16.630000   18.770000   12.490000
  H     17.970000   19.070000   13.530000
  H     17.410000   20.130000   10.600000
  H     18.920000   19.770000   11.240000
  H     18.110000   22.230000   10.950000
  H     19.040000   21.880000   12.420000
  C     18.230000   12.650000   12.500000
  C     17.050000   13.280000   11.660000
  C     16.630000   12.180000   10.780000
  C     17.050000   10.870000   11.380000
  C     18.210000   11.080000   12.290000
  H     18.070000   12.760000   13.530000
  H     19.220000   13.030000   12.190000
  H     17.370000   14.050000   10.950000
  H     16.200000   13.660000   12.260000
  H     17.100000   12.410000    9.830000
  H     15.530000   12.280000   10.600000
  H     17.420000   10.280000   10.570000
  H     16.230000   10.330000   11.920000
  H     19.170000   10.610000   12.100000
  H     17.930000   10.760000   13.280000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   30.084440   30.197824   27.230954
   1 C     6.0000    0    12.011   32.484392   28.950604   28.138022
   2 C     6.0000    0    12.011   33.221385   30.235618   30.726947
   3 C     6.0000    0    12.011   30.991509   31.917474   31.501735
   4 C     6.0000    0    12.011   28.912810   31.558426   29.517522
   5 H     1.0000    0     1.008   28.969502   28.723837   26.437269
   6 H     1.0000    0     1.008   30.443488   31.652913   25.832556
   7 H     1.0000    0     1.008   33.731611   29.347447   26.531755
   8 H     1.0000    0     1.008   31.955269   26.966392   28.308097
   9 H     1.0000    0     1.008   34.922139   31.520632   30.708050
  10 H     1.0000    0     1.008   33.618228   28.704940   32.087550
  11 H     1.0000    0     1.008   31.539529   33.958379   31.804091
  12 H     1.0000    0     1.008   30.254515   31.596221   33.372564
  13 H     1.0000    0     1.008   27.778974   33.202488   28.875015
  14 H     1.0000    0     1.008   27.646693   30.254515   30.386796
  15 C     6.0000    0    12.011   36.433920   39.854324   31.652913
  16 C     6.0000    0    12.011   37.095324   39.344098   34.449707
  17 C     6.0000    0    12.011   39.192920   37.284297   34.317427
  18 C     6.0000    0    12.011   39.325201   36.358331   31.501735
  19 C     6.0000    0    12.011   38.115776   38.380338   29.819878
  20 H     1.0000    0     1.008   36.566201   41.895228   31.123789
  21 H     1.0000    0     1.008   34.487502   39.192920   31.388351
  22 H     1.0000    0     1.008   35.451262   39.022845   35.659132
  23 H     1.0000    0     1.008   37.813420   41.063749   35.186701
  24 H     1.0000    0     1.008   38.833872   35.772516   35.640235
  25 H     1.0000    0     1.008   40.950365   38.115776   34.827653
  26 H     1.0000    0     1.008   38.720488   34.411913   31.312762
  27 H     1.0000    0     1.008   41.347208   36.339434   31.274968
  28 H     1.0000    0     1.008   36.736276   37.548858   28.478173
  29 H     1.0000    0     1.008   39.551968   39.514173   28.799426
  30 C     6.0000    0    12.011   37.246502   21.372803   34.506399
  31 C     6.0000    0    12.011   35.904797   19.010645   35.451262
  32 C     6.0000    0    12.011   34.222940   19.728741   37.700036
  33 C     6.0000    0    12.011   34.581988   22.449946   38.191365
  34 C     6.0000    0    12.011   36.396125   23.583782   36.188255
  35 H     1.0000    0     1.008   36.717379   21.864131   32.578879
  36 H     1.0000    0     1.008   39.362995   21.183830   34.487502
  37 H     1.0000    0     1.008   37.208708   17.442172   35.848105
  38 H     1.0000    0     1.008   34.827653   18.481522   33.826098
  39 H     1.0000    0     1.008   34.733166   18.783878   39.533071
  40 H     1.0000    0     1.008   32.200933   19.388590   37.303194
  41 H     1.0000    0     1.008   35.848105   22.827892   39.835427
  42 H     1.0000    0     1.008   32.843440   23.583782   38.474824
  43 H     1.0000    0     1.008   38.134673   24.396364   36.981940
  44 H     1.0000    0     1.008   35.545749   25.019974   35.073317
  45 C     6.0000    0    12.011   26.475063   24.150700   29.857673
  46 C     6.0000    0    12.011   26.475063   24.906590   32.673365
  47 C     6.0000    0    12.011   28.780529   23.583782   33.996173
  48 C     6.0000    0    12.011   30.027748   21.901926   31.898577
  49 C     6.0000    0    12.011   28.005741   21.807440   29.668700
  50 H     1.0000    0     1.008   26.815214   25.643584   28.440378
  51 H     1.0000    0     1.008   24.585337   23.791652   29.120680
  52 H     1.0000    0     1.008   24.774310   24.131803   33.618228
  53 H     1.0000    0     1.008   26.550652   26.947495   32.956824
  54 H     1.0000    0     1.008   28.100228   22.317666   35.451262
  55 H     1.0000    0     1.008   30.122235   24.906590   34.733166
  56 H     1.0000    0     1.008   30.481283   20.087789   32.730057
  57 H     1.0000    0     1.008   31.993063   22.544433   31.256070
  58 H     1.0000    0     1.008   26.682933   20.087789   29.933262
  59 H     1.0000    0     1.008   28.761632   21.467289   27.760077
  60 C     6.0000    0    12.011   31.747399   41.536180   23.961727
  61 C     6.0000    0    12.011   31.085995   39.022845   25.435714
  62 C     6.0000    0    12.011   32.730057   36.963043   24.264084
  63 C     6.0000    0    12.011   33.977276   38.153571   21.826337
  64 C     6.0000    0    12.011   34.185146   40.912571   22.449946
  65 H     1.0000    0     1.008   32.087550   43.104653   25.360125
  66 H     1.0000    0     1.008   30.065543   41.951920   22.922378
  67 H     1.0000    0     1.008   29.026193   38.588208   25.756967
  68 H     1.0000    0     1.008   31.879680   39.400790   27.230954
  69 H     1.0000    0     1.008   31.426146   35.470160   23.602679
  70 H     1.0000    0     1.008   33.958379   36.037077   25.567995
  71 H     1.0000    0     1.008   32.900132   38.040187   20.031097
  72 H     1.0000    0     1.008   35.753618   37.359886   21.240522
  73 H     1.0000    0     1.008   34.222940   42.008612   20.692501
  74 H     1.0000    0     1.008   35.980386   41.347208   23.470399
  75 C     6.0000    0    12.011   34.449707   23.905036   23.621577
  76 C     6.0000    0    12.011   32.219831   25.095563   22.034207
  77 C     6.0000    0    12.011   31.426146   23.016864   20.371248
  78 C     6.0000    0    12.011   32.219831   20.541323   21.505083
  79 C     6.0000    0    12.011   34.411913   20.938166   23.224734
  80 H     1.0000    0     1.008   34.147351   24.112905   25.567995
  81 H     1.0000    0     1.008   36.320536   24.623132   23.035762
  82 H     1.0000    0     1.008   32.824543   26.550652   20.692501
  83 H     1.0000    0     1.008   30.613563   25.813659   23.168042
  84 H     1.0000    0     1.008   32.314317   23.451501   18.576008
  85 H     1.0000    0     1.008   29.347447   23.205837   20.031097
  86 H     1.0000    0     1.008   32.919029   19.426385   19.974405
  87 H     1.0000    0     1.008   30.670255   19.520871   22.525536
  88 H     1.0000    0     1.008   36.226050   20.049994   22.865686
  89 H     1.0000    0     1.008   33.882790   20.333453   25.095563

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.509602596712     0.00000000     0.00000000
 C      2   1   0     1.578416928444   107.18721571     0.00000000
 C      3   2   1     1.533818763740   106.97195072     9.12864312
 C      4   3   2     1.532514273996   107.28444972     2.79302735
 H      1   2   3     1.064377752492   105.74825498   218.96140947
 H      1   2   3     1.084711943329   112.32823908    98.50966581
 H      2   1   3     1.096448813215   100.14685995   238.33377149
 H      2   1   3     1.090412765883   103.36858988   120.73207763
 H      3   2   1     1.128051417268   116.68817150   251.40943140
 H      3   2   1     1.103902169578   107.27757011   131.16537945
 H      4   3   2     1.129645962238   113.27297496   236.65908056
 H      4   3   2     1.077543502602   115.62566152   126.56978960
 H      5   4   3     1.110180165559   120.03953653   219.27227041
 H      5   4   3     1.066114440386   103.63306757    99.50542561
 C     12   4   3     4.055724349608   153.71745318     6.11685491
 C     16  12   4     1.544603508995    89.50335913   265.52647862
 C     17  16  12     1.557273257974   103.93344195    85.25450593
 C     18  17  16     1.570063692976   107.03053155   350.46019685
 C     16  12   4     1.530163389969    89.53006364    18.26973288
 H     16  12   4     1.117899816620   142.01115044   136.46511410
 H     16  12   4     1.096813566656    32.57711208   143.36274703
 H     17  16  12     1.093343495888   114.06353647   314.13212939
 H     17  16  12     1.060471593207   106.47375544   202.77273345
 H     18  17  16     1.079861102179   111.34544930   226.42725028
 H     18  17  16     1.063672882046   108.79962178   108.49301071
 H     19  18  17     1.083189734072   111.78996070   246.75268706
 H     19  18  17     1.076754382392    98.79884363   135.59303721
 H     20  16  12     1.109324118551   103.01238388    43.14259044
 H     20  16  12     1.108692924123   115.56909295   164.03042642
 C     11   3   2     4.514332730316   153.70171096    47.58493830
 C     31  11   3     1.522038107276   126.91377373   237.62298886
 C     32  31  11     1.533818763740   108.78861556   304.90981377
 C     33  32  31     1.475567687366   107.68395395   358.11382486
 C     31  11   3     1.537367880502    52.08803107   154.06250390
 H     31  11   3     1.089219904335    54.54829325   330.73765752
 H     31  11   3     1.124499888839   119.83613859    59.14540751
 H     32  31  11     1.099590832992   112.95035521   177.58907859
 H     32  31  11     1.069065012055   101.51067006    63.49799636
 H     33  32  31     1.124188596277   114.82702113   242.14541400
 H     33  32  31     1.105169670232   111.96329972   117.28653782
 H     34  33  32     1.116154111223   112.92372065   257.99599669
 H     34  33  32     1.108557621416   116.43469965   133.32810121
 H     35  31  11     1.098954048175   105.90165084   247.00030201
 H     35  31  11     1.062167595062   110.30277158     2.06111147
 C      6   1   2     3.297711327573   122.89323340    67.75026674
 C     46   6   1     1.542757271900   109.86641797    16.88724191
 C     47  46   6     1.571114254279   108.34805972   260.08512678
 C     48  47  46     1.568374955169   105.32390088   356.65610415
 C     46   6   1     1.484486443185   110.95290415   259.56326556
 H     46   6   1     1.104083330188    15.59560602   141.39204898
 H     46   6   1     1.090045870594   107.38247950   140.14876903
 H     47  46   6     1.108196733437   109.86651466   145.47481312
 H     47  46   6     1.091100362020   112.91797659    22.90796674
 H     48  47  46     1.082312339392   109.54228063   241.90025102
 H     48  47  46     1.070607304290   112.70325417   117.17113261
 H     49  48  47     1.082958909654   107.98365201   223.40317346
 H     49  48  47     1.145774846992   115.06168808   112.08420916
 H     50  46   6     1.156589814930   108.59173986   209.27798907
 H     50  46   6     1.101135777277   113.36233468   321.47317006
 C     29  20  16     4.139299457638   125.94901361    59.78216589
 C     61  29  20     1.581075583266    55.07794975   221.17119581
 C     62  61  29     1.526237203059   105.91259144   295.22974610
 C     63  62  61     1.580063289872   106.55904336   350.35897574
 C     64  63  62     1.500866416441   103.82553958    29.46414235
 H     61  29  20     1.126454615153    83.93683780   339.87300353
 H     61  29  20     1.069111780872   158.88676387   211.81379010
 H     62  61  29     1.126898398260   117.40205491   161.23154590
 H     62  61  29     1.057780695608   101.31025567    45.53900019
 H     63  62  61     1.105757658802   106.44625557   236.77681205
 H     63  62  61     1.067098870771   114.36134176   121.46890765
 H     64  63  62     1.109504393862   117.57424887   272.58543389
 H     64  63  62     1.075220907535   116.41135993   153.40684541
 H     65  64  63     1.096220780682   109.23768991   204.76792940
 H     65  64  63     1.116691542011   111.65595210    87.10951217
 C      9   2   1     3.243023280829   108.26329936   105.39120703
 C     76   9   2     1.579525245129    84.45464400   282.57915615
 C     77  76   9     1.469965986001   103.49429660   220.32551968
 C     78  77  76     1.500833101980   109.50452162    22.35359327
 C     79  78  77     1.489227987919   109.82705019   335.53703534
 H     76   9   2     1.048141211860    29.99821632   127.74688414
 H     76   9   2     1.104807675571   114.04720778    34.79353402
 H     77  76   9     1.095171219490   114.01110864   109.45382425
 H     77  76   9     1.107655181002   114.96387331   341.79678602
 H     78  77  76     1.084573648952   103.99656355   259.60610754
 H     78  77  76     1.119106786683   108.07516103   147.89980069
 H     79  78  77     1.068222823197   106.01455679   221.72911833
 H     79  78  77     1.120535586227   114.11103296    99.69028186
 H     80  79  78     1.085633455638   121.38566427   241.86194371
 H     80  79  78     1.077450694928   108.49105948   120.01401209

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.852735478842     0.00000000     0.00000000
 C      2   1   0     2.982775719905   107.18721571     0.00000000
 C      3   2   1     2.898497402538   106.97195072     9.12864312
 C      4   3   2     2.896032274177   107.28444972     2.79302735
 H      1   2   3     2.011382455249   105.74825498   218.96140947
 H      1   2   3     2.049808507085   112.32823908    98.50966581
 H      2   1   3     2.071987976839   100.14685995   238.33377149
 H      2   1   3     2.060581500450   103.36858988   120.73207763
 H      3   2   1     2.131708243618   116.68817150   251.40943140
 H      3   2   1     2.086072779145   107.27757011   131.16537945
 H      4   3   2     2.134721496919   113.27297496   236.65908056
 H      4   3   2     2.036262117304   115.62566152   126.56978960
 H      5   4   3     2.097936472217   120.03953653   219.27227041
 H      5   4   3     2.014664319749   103.63306757    99.50542561
 C     12   4   3     7.664208295434   153.71745318     6.11685491
 C     16  12   4     2.918877617495    89.50335913   265.52647862
 C     17  16  12     2.942819973250   103.93344195    85.25450593
 C     18  17  16     2.966990392537   107.03053155   350.46019685
 C     16  12   4     2.891589747193    89.53006364    18.26973288
 H     16  12   4     2.112524498573   142.01115044   136.46511410
 H     16  12   4     2.072677260949    32.57711208   143.36274703
 H     17  16  12     2.066119777532   114.06353647   314.13212939
 H     17  16  12     2.004000883965   106.47375544   202.77273345
 H     18  17  16     2.040641745793   111.34544930   226.42725028
 H     18  17  16     2.010050443146   108.79962178   108.49301071
 H     19  18  17     2.046931948472   111.78996070   246.75268706
 H     19  18  17     2.034770896220    98.79884363   135.59303721
 H     20  16  12     2.096318777816   103.01238388    43.14259044
 H     20  16  12     2.095125993208   115.56909295   164.03042642
 C     11   3   2     8.530852537694   153.70171096    47.58493830
 C     31  11   3     2.876235188143   126.91377373   237.62298886
 C     32  31  11     2.898497402538   108.78861556   304.90981377
 C     33  32  31     2.788418821186   107.68395395   358.11382486
 C     31  11   3     2.905204261236    52.08803107   154.06250390
 H     31  11   3     2.058327318809    54.54829325   330.73765752
 H     31  11   3     2.124996827532   119.83613859    59.14540751
 H     32  31  11     2.077925533725   112.95035521   177.58907859
 H     32  31  11     2.020240092141   101.51067006    63.49799636
 H     33  32  31     2.124408569842   114.82702113   242.14541400
 H     33  32  31     2.088468008254   111.96329972   117.28653782
 H     34  33  32     2.109225593462   112.92372065   257.99599669
 H     34  33  32     2.094870308148   116.43469965   133.32810121
 H     35  31  11     2.076722184815   105.90165084   247.00030201
 H     35  31  11     2.007205862993   110.30277158     2.06111147
 C      6   1   2     6.231771277842   122.89323340    67.75026674
 C     46   6   1     2.915388735006   109.86641797    16.88724191
 C     47  46   6     2.968975665688   108.34805972   260.08512678
 C     48  47  46     2.963799140570   105.32390088   356.65610415
 C     46   6   1     2.805272827138   110.95290415   259.56326556
 H     46   6   1     2.086415123084    15.59560602   141.39204898
 H     46   6   1     2.059888168835   107.38247950   140.14876903
 H     47  46   6     2.094188328702   109.86651466   145.47481312
 H     47  46   6     2.061880868840   112.91797659    22.90796674
 H     48  47  46     2.045273912814   109.54228063   241.90025102
 H     48  47  46     2.023154602085   112.70325417   117.17113261
 H     49  48  47     2.046495753537   107.98365201   223.40317346
 H     49  48  47     2.165200671951   115.06168808   112.08420916
 H     50  46   6     2.185637999501   108.59173986   209.27798907
 H     50  46   6     2.080845055317   113.36233468   321.47317006
 C     29  20  16     7.822142361224   125.94901361    59.78216589
 C     61  29  20     2.987799849403    55.07794975   221.17119581
 C     62  61  29     2.884170329183   105.91259144   295.22974610
 C     63  62  61     2.985886892120   106.55904336   350.35897574
 C     64  63  62     2.836226490673   103.82553958    29.46414235
 H     61  29  20     2.128690724931    83.93683780   339.87300353
 H     61  29  20     2.020328472398   158.88676387   211.81379010
 H     62  61  29     2.129529353465   117.40205491   161.23154590
 H     62  61  29     1.998915824447   101.31025567    45.53900019
 H     63  62  61     2.089579145622   106.44625557   236.77681205
 H     63  62  61     2.016524623573   114.36134176   121.46890765
 H     64  63  62     2.096659448782   117.57424887   272.58543389
 H     64  63  62     2.031873048707   116.41135993   153.40684541
 H     65  64  63     2.071557057803   109.23768991   204.76792940
 H     65  64  63     2.110241190468   111.65595210    87.10951217
 C      9   2   1     6.128425846698   108.26329936   105.39120703
 C     76   9   2     2.984870134909    84.45464400   282.57915615
 C     77  76   9     2.777833139721   103.49429660   220.32551968
 C     78  77  76     2.836163535466   109.50452162    22.35359327
 C     79  78  77     2.814233048137   109.82705019   335.53703534
 H     76   9   2     1.980699840092    29.99821632   127.74688414
 H     76   9   2     2.087783937483   114.04720778    34.79353402
 H     77  76   9     2.069573674589   114.01110864   109.45382425
 H     77  76   9     2.093164942912   114.96387331   341.79678602
 H     78  77  76     2.049547168586   103.99656355   259.60610754
 H     78  77  76     2.114805341444   108.07516103   147.89980069
 H     79  78  77     2.018648585847   106.01455679   221.72911833
 H     79  78  77     2.117505381281   114.11103296    99.69028186
 H     80  79  78     2.051549912978   121.38566427   241.86194371
 H     80  79  78     2.036086736216   108.49105948   120.01401209

---------------------
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             ...     82197
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    149091
          la=0 lb=0:  28722 shell pairs
          la=1 lb=0:  25899 shell pairs
          la=1 lb=1:   5901 shell pairs
          la=2 lb=0:   9525 shell pairs
          la=2 lb=1:   4262 shell pairs
          la=2 lb=2:    795 shell pairs
          la=3 lb=0:   4336 shell pairs
          la=3 lb=1:   1932 shell pairs
          la=3 lb=2:    670 shell pairs
          la=3 lb=3:    155 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2958.655113706771 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 118.1 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            ....   2958.6551137068 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.820e-05
Time for diagonalization                   ...    0.282 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.224 sec
Total time needed                          ...    0.516 sec

Time for model grid setup =    0.792 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                  ...    46769
Total number of batches                      ...      785
Average number of points per batch           ...       59
Average number of grid points per atom       ...      520
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                  ...    95112
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                  ...   204991
Total number of batches                      ...     3248
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2278
UseSFitting                                  ... on

Time for X-Grid setup             =    4.124 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3970909776   0.000000000000 0.03840787  0.00042643  0.2355806 0.7000
  1  -1170.0454256169  -0.648334639278 0.03108321  0.00034195  0.1629171 0.7000
                               ***Turning on DIIS***
  2  -1170.4263528528  -0.380927235981 0.02319974  0.00022746  0.1208788 0.7000
  3  -1174.8289646147  -4.402611761864 0.05941857  0.00049234  0.0891525 0.0000
  4  -1170.9801863851   3.848778229568 0.00652657  0.00009143  0.0074383 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  -1171.23505455  -0.2548681673  0.000936  0.000936  0.003312  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20449998   0.0305545763  0.000369  0.000499  0.002948  0.000036
  7  -1171.20462921  -0.0001292366  0.000136  0.000288  0.001032  0.000014
  8  -1171.20464916  -0.0000199499  0.000040  0.000039  0.000328  0.000004
  9  -1171.20465045  -0.0000012871  0.000011  0.000012  0.000040  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.521778011 Eh
New exchange energy                            =   -177.521799517 Eh
Exchange energy change after final integration =     -0.000021506 Eh
Total energy after final integration           =  -1171.204671946 Eh
Final COS-X integration done in                =    42.679 sec

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

Total Energy       :        -1171.20467195 Eh          -31870.09937 eV

Components:
Nuclear Repulsion  :         2958.65511371 Eh           80509.09865 eV
Electronic Energy  :        -4129.85978565 Eh         -112379.19802 eV
One Electron Energy:        -7469.99959312 Eh         -203269.02293 eV
Two Electron Energy:         3340.13980746 Eh           90889.82491 eV
Max COSX asymmetry :            0.00000597 Eh               0.00016 eV

Virial components:
Potential Energy   :        -2341.76159943 Eh          -63722.57271 eV
Kinetic Energy     :         1170.55692748 Eh           31852.47335 eV
Virial Ratio       :            2.00055336


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

  Last Energy change         ...    9.4469e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    3.1086e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0163e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.3897e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.8759e-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     -11.226288      -305.4828 
   1   2.0000     -11.225206      -305.4534 
   2   2.0000     -11.221071      -305.3409 
   3   2.0000     -11.219219      -305.2905 
   4   2.0000     -11.215348      -305.1851 
   5   2.0000     -11.215186      -305.1807 
   6   2.0000     -11.214655      -305.1663 
   7   2.0000     -11.212811      -305.1161 
   8   2.0000     -11.212700      -305.1131 
   9   2.0000     -11.212060      -305.0957 
  10   2.0000     -11.212036      -305.0950 
  11   2.0000     -11.211922      -305.0919 
  12   2.0000     -11.211184      -305.0718 
  13   2.0000     -11.209790      -305.0339 
  14   2.0000     -11.207814      -304.9801 
  15   2.0000     -11.207760      -304.9786 
  16   2.0000     -11.207588      -304.9740 
  17   2.0000     -11.207585      -304.9739 
  18   2.0000     -11.207476      -304.9709 
  19   2.0000     -11.207424      -304.9695 
  20   2.0000     -11.206975      -304.9573 
  21   2.0000     -11.206660      -304.9487 
  22   2.0000     -11.206585      -304.9467 
  23   2.0000     -11.204605      -304.8928 
  24   2.0000     -11.204317      -304.8850 
  25   2.0000     -11.203011      -304.8494 
  26   2.0000     -11.202658      -304.8398 
  27   2.0000     -11.202186      -304.8270 
  28   2.0000     -11.200781      -304.7887 
  29   2.0000     -11.196232      -304.6650 
  30   2.0000      -1.119225       -30.4557 
  31   2.0000      -1.114796       -30.3351 
  32   2.0000      -1.108596       -30.1664 
  33   2.0000      -1.106834       -30.1185 
  34   2.0000      -1.105505       -30.0823 
  35   2.0000      -1.104664       -30.0594 
  36   2.0000      -0.977390       -26.5961 
  37   2.0000      -0.971170       -26.4269 
  38   2.0000      -0.969262       -26.3750 
  39   2.0000      -0.968091       -26.3431 
  40   2.0000      -0.965887       -26.2831 
  41   2.0000      -0.961271       -26.1575 
  42   2.0000      -0.958846       -26.0915 
  43   2.0000      -0.957418       -26.0527 
  44   2.0000      -0.951081       -25.8802 
  45   2.0000      -0.949118       -25.8268 
  46   2.0000      -0.946765       -25.7628 
  47   2.0000      -0.946038       -25.7430 
  48   2.0000      -0.777129       -21.1468 
  49   2.0000      -0.775896       -21.1132 
  50   2.0000      -0.775084       -21.0911 
  51   2.0000      -0.774743       -21.0818 
  52   2.0000      -0.774235       -21.0680 
  53   2.0000      -0.772685       -21.0258 
  54   2.0000      -0.768628       -20.9154 
  55   2.0000      -0.766991       -20.8709 
  56   2.0000      -0.762029       -20.7359 
  57   2.0000      -0.760508       -20.6945 
  58   2.0000      -0.759360       -20.6632 
  59   2.0000      -0.756656       -20.5896 
  60   2.0000      -0.664809       -18.0904 
  61   2.0000      -0.661132       -17.9903 
  62   2.0000      -0.658175       -17.9099 
  63   2.0000      -0.655041       -17.8246 
  64   2.0000      -0.645313       -17.5598 
  65   2.0000      -0.644736       -17.5442 
  66   2.0000      -0.643063       -17.4986 
  67   2.0000      -0.640524       -17.4295 
  68   2.0000      -0.639101       -17.3908 
  69   2.0000      -0.638124       -17.3642 
  70   2.0000      -0.634380       -17.2624 
  71   2.0000      -0.632771       -17.2186 
  72   2.0000      -0.583597       -15.8805 
  73   2.0000      -0.577849       -15.7241 
  74   2.0000      -0.576843       -15.6967 
  75   2.0000      -0.575120       -15.6498 
  76   2.0000      -0.572361       -15.5747 
  77   2.0000      -0.571211       -15.5434 
  78   2.0000      -0.570252       -15.5174 
  79   2.0000      -0.569668       -15.5015 
  80   2.0000      -0.568441       -15.4681 
  81   2.0000      -0.565004       -15.3745 
  82   2.0000      -0.562768       -15.3137 
  83   2.0000      -0.553352       -15.0575 
  84   2.0000      -0.493905       -13.4398 
  85   2.0000      -0.493686       -13.4339 
  86   2.0000      -0.492654       -13.4058 
  87   2.0000      -0.486708       -13.2440 
  88   2.0000      -0.485583       -13.2134 
  89   2.0000      -0.481266       -13.0959 
  90   2.0000      -0.480135       -13.0651 
  91   2.0000      -0.477494       -12.9933 
  92   2.0000      -0.477010       -12.9801 
  93   2.0000      -0.475452       -12.9377 
  94   2.0000      -0.473687       -12.8897 
  95   2.0000      -0.470792       -12.8109 
  96   2.0000      -0.470474       -12.8023 
  97   2.0000      -0.466368       -12.6905 
  98   2.0000      -0.464850       -12.6492 
  99   2.0000      -0.463875       -12.6227 
 100   2.0000      -0.463352       -12.6085 
 101   2.0000      -0.461694       -12.5633 
 102   2.0000      -0.460873       -12.5410 
 103   2.0000      -0.459517       -12.5041 
 104   2.0000      -0.458507       -12.4766 
 105   2.0000      -0.455887       -12.4053 
 106   2.0000      -0.452343       -12.3089 
 107   2.0000      -0.451776       -12.2935 
 108   2.0000      -0.446999       -12.1635 
 109   2.0000      -0.445171       -12.1137 
 110   2.0000      -0.443959       -12.0807 
 111   2.0000      -0.441399       -12.0111 
 112   2.0000      -0.440117       -11.9762 
 113   2.0000      -0.439706       -11.9650 
 114   2.0000      -0.435775       -11.8581 
 115   2.0000      -0.432545       -11.7701 
 116   2.0000      -0.431073       -11.7301 
 117   2.0000      -0.428603       -11.6629 
 118   2.0000      -0.426817       -11.6143 
 119   2.0000      -0.421156       -11.4602 
 120   0.0000       0.106567         2.8998 
 121   0.0000       0.114542         3.1169 
 122   0.0000       0.129314         3.5188 
 123   0.0000       0.134419         3.6577 
 124   0.0000       0.137111         3.7310 
 125   0.0000       0.140908         3.8343 
 126   0.0000       0.145594         3.9618 
 127   0.0000       0.148392         4.0379 
 128   0.0000       0.150010         4.0820 
 129   0.0000       0.158185         4.3044 
 130   0.0000       0.159341         4.3359 
 131   0.0000       0.165243         4.4965 
 132   0.0000       0.168303         4.5798 
 133   0.0000       0.171152         4.6573 
 134   0.0000       0.172223         4.6864 
 135   0.0000       0.179043         4.8720 
 136   0.0000       0.180781         4.9193 
 137   0.0000       0.185877         5.0580 
 138   0.0000       0.188603         5.1322 
 139   0.0000       0.190259         5.1772 
 140   0.0000       0.191353         5.2070 
 141   0.0000       0.194043         5.2802 
 142   0.0000       0.197147         5.3646 
 143   0.0000       0.198504         5.4016 
 144   0.0000       0.200252         5.4491 
 145   0.0000       0.202817         5.5189 
 146   0.0000       0.203894         5.5483 
 147   0.0000       0.204629         5.5683 
 148   0.0000       0.208571         5.6755 
 149   0.0000       0.210386         5.7249 
 150   0.0000       0.213903         5.8206 
 151   0.0000       0.214522         5.8374 
 152   0.0000       0.221018         6.0142 
 153   0.0000       0.224405         6.1064 
 154   0.0000       0.231885         6.3099 
 155   0.0000       0.232966         6.3393 
 156   0.0000       0.238152         6.4804 
 157   0.0000       0.240941         6.5563 
 158   0.0000       0.243587         6.6283 
 159   0.0000       0.246301         6.7022 
 160   0.0000       0.249049         6.7770 
 161   0.0000       0.250964         6.8291 
 162   0.0000       0.253860         6.9079 
 163   0.0000       0.257428         7.0050 
 164   0.0000       0.262502         7.1430 
 165   0.0000       0.264598         7.2001 
 166   0.0000       0.267306         7.2738 
 167   0.0000       0.268889         7.3168 
 168   0.0000       0.273157         7.4330 
 169   0.0000       0.273868         7.4523 
 170   0.0000       0.277075         7.5396 
 171   0.0000       0.280935         7.6446 
 172   0.0000       0.282038         7.6747 
 173   0.0000       0.282627         7.6907 
 174   0.0000       0.283771         7.7218 
 175   0.0000       0.284514         7.7420 
 176   0.0000       0.287886         7.8338 
 177   0.0000       0.292151         7.9498 
 178   0.0000       0.293694         7.9918 
 179   0.0000       0.295198         8.0327 
 180   0.0000       0.297079         8.0839 
 181   0.0000       0.301732         8.2106 
 182   0.0000       0.303247         8.2518 
 183   0.0000       0.304413         8.2835 
 184   0.0000       0.306398         8.3375 
 185   0.0000       0.310150         8.4396 
 186   0.0000       0.312730         8.5098 
 187   0.0000       0.315941         8.5972 
 188   0.0000       0.317890         8.6502 
 189   0.0000       0.318695         8.6721 
 190   0.0000       0.321332         8.7439 
 191   0.0000       0.322229         8.7683 
 192   0.0000       0.326371         8.8810 
 193   0.0000       0.330037         8.9808 
 194   0.0000       0.334517         9.1027 
 195   0.0000       0.336772         9.1640 
 196   0.0000       0.341154         9.2833 
 197   0.0000       0.342344         9.3156 
 198   0.0000       0.345348         9.3974 
 199   0.0000       0.346710         9.4345 
 200   0.0000       0.347731         9.4622 
 201   0.0000       0.349902         9.5213 
 202   0.0000       0.354599         9.6491 
 203   0.0000       0.355614         9.6767 
 204   0.0000       0.357596         9.7307 
 205   0.0000       0.366183         9.9643 
 206   0.0000       0.367095         9.9891 
 207   0.0000       0.369252        10.0479 
 208   0.0000       0.372638        10.1400 
 209   0.0000       0.379807        10.3351 
 210   0.0000       0.380693        10.3592 
 211   0.0000       0.383176        10.4267 
 212   0.0000       0.388540        10.5727 
 213   0.0000       0.391194        10.6449 
 214   0.0000       0.392325        10.6757 
 215   0.0000       0.398196        10.8355 
 216   0.0000       0.399724        10.8771 
 217   0.0000       0.402631        10.9562 
 218   0.0000       0.404527        11.0077 
 219   0.0000       0.406857        11.0711 
 220   0.0000       0.409751        11.1499 
 221   0.0000       0.413828        11.2608 
 222   0.0000       0.417723        11.3668 
 223   0.0000       0.419856        11.4249 
 224   0.0000       0.425202        11.5703 
 225   0.0000       0.429115        11.6768 
 226   0.0000       0.432103        11.7581 
 227   0.0000       0.435850        11.8601 
 228   0.0000       0.438208        11.9242 
 229   0.0000       0.442131        12.0310 
 230   0.0000       0.445807        12.1310 
 231   0.0000       0.451985        12.2991 
 232   0.0000       0.458969        12.4892 
 233   0.0000       0.461996        12.5715 
 234   0.0000       0.463524        12.6131 
 235   0.0000       0.464611        12.6427 
 236   0.0000       0.469996        12.7892 
 237   0.0000       0.476838        12.9754 
 238   0.0000       0.480391        13.0721 
 239   0.0000       0.485468        13.2103 
 240   0.0000       0.490436        13.3454 
 241   0.0000       0.491229        13.3670 
 242   0.0000       0.495444        13.4817 
 243   0.0000       0.497946        13.5498 
 244   0.0000       0.503557        13.7025 
 245   0.0000       0.506876        13.7928 
 246   0.0000       0.510584        13.8937 
 247   0.0000       0.513299        13.9676 
 248   0.0000       0.517064        14.0700 
 249   0.0000       0.521409        14.1883 
 250   0.0000       0.525126        14.2894 
 251   0.0000       0.528125        14.3710 
 252   0.0000       0.531814        14.4714 
 253   0.0000       0.537561        14.6278 
 254   0.0000       0.540434        14.7060 
 255   0.0000       0.542198        14.7540 
 256   0.0000       0.546606        14.8739 
 257   0.0000       0.548429        14.9235 
 258   0.0000       0.550850        14.9894 
 259   0.0000       0.552165        15.0252 
 260   0.0000       0.556895        15.1539 
 261   0.0000       0.557673        15.1750 
 262   0.0000       0.560411        15.2496 
 263   0.0000       0.561096        15.2682 
 264   0.0000       0.563120        15.3233 
 265   0.0000       0.566171        15.4063 
 266   0.0000       0.568711        15.4754 
 267   0.0000       0.570436        15.5223 
 268   0.0000       0.572723        15.5846 
 269   0.0000       0.575232        15.6528 
 270   0.0000       0.578487        15.7414 
 271   0.0000       0.579441        15.7674 
 272   0.0000       0.580821        15.8049 
 273   0.0000       0.582256        15.8440 
 274   0.0000       0.584063        15.8932 
 275   0.0000       0.587328        15.9820 
 276   0.0000       0.589355        16.0372 
 277   0.0000       0.589435        16.0394 
 278   0.0000       0.592760        16.1298 
 279   0.0000       0.594233        16.1699 
 280   0.0000       0.596245        16.2247 
 281   0.0000       0.598038        16.2734 
 282   0.0000       0.599820        16.3219 
 283   0.0000       0.601724        16.3737 
 284   0.0000       0.603322        16.4172 
 285   0.0000       0.603841        16.4314 
 286   0.0000       0.604709        16.4550 
 287   0.0000       0.610891        16.6232 
 288   0.0000       0.611786        16.6475 
 289   0.0000       0.612002        16.6534 
 290   0.0000       0.615757        16.7556 
 291   0.0000       0.617143        16.7933 
 292   0.0000       0.617643        16.8069 
 293   0.0000       0.618045        16.8179 
 294   0.0000       0.619875        16.8677 
 295   0.0000       0.623482        16.9658 
 296   0.0000       0.623808        16.9747 
 297   0.0000       0.624423        16.9914 
 298   0.0000       0.630684        17.1618 
 299   0.0000       0.632214        17.2034 
 300   0.0000       0.633826        17.2473 
 301   0.0000       0.635589        17.2952 
 302   0.0000       0.640834        17.4380 
 303   0.0000       0.642462        17.4823 
 304   0.0000       0.643487        17.5102 
 305   0.0000       0.645133        17.5550 
 306   0.0000       0.646948        17.6043 
 307   0.0000       0.650996        17.7145 
 308   0.0000       0.651966        17.7409 
 309   0.0000       0.655228        17.8297 
 310   0.0000       0.658802        17.9269 
 311   0.0000       0.660868        17.9831 
 312   0.0000       0.663011        18.0414 
 313   0.0000       0.667969        18.1764 
 314   0.0000       0.670471        18.2444 
 315   0.0000       0.671736        18.2789 
 316   0.0000       0.676406        18.4059 
 317   0.0000       0.678947        18.4751 
 318   0.0000       0.681925        18.5561 
 319   0.0000       0.686616        18.6838 
 320   0.0000       0.690360        18.7856 
 321   0.0000       0.691984        18.8298 
 322   0.0000       0.694953        18.9106 
 323   0.0000       0.696830        18.9617 
 324   0.0000       0.699146        19.0247 
 325   0.0000       0.700057        19.0495 
 326   0.0000       0.704846        19.1798 
 327   0.0000       0.707478        19.2514 
 328   0.0000       0.710980        19.3467 
 329   0.0000       0.712555        19.3896 
 330   0.0000       0.713067        19.4035 
 331   0.0000       0.714943        19.4546 
 332   0.0000       0.717096        19.5132 
 333   0.0000       0.721381        19.6298 
 334   0.0000       0.723895        19.6982 
 335   0.0000       0.727287        19.7905 
 336   0.0000       0.727808        19.8047 
 337   0.0000       0.729510        19.8510 
 338   0.0000       0.732724        19.9384 
 339   0.0000       0.733560        19.9612 
 340   0.0000       0.735676        20.0188 
 341   0.0000       0.737540        20.0695 
 342   0.0000       0.742223        20.1969 
 343   0.0000       0.743425        20.2296 
 344   0.0000       0.745715        20.2919 
 345   0.0000       0.749970        20.4077 
 346   0.0000       0.754116        20.5206 
 347   0.0000       0.757629        20.6161 
 348   0.0000       0.761870        20.7315 
 349   0.0000       0.762418        20.7465 
 350   0.0000       0.771122        20.9833 
 351   0.0000       0.773672        21.0527 
 352   0.0000       0.781255        21.2590 
 353   0.0000       0.786348        21.3976 
 354   0.0000       0.788639        21.4600 
 355   0.0000       0.789670        21.4880 
 356   0.0000       0.800664        21.7872 
 357   0.0000       0.806828        21.9549 
 358   0.0000       0.811250        22.0752 
 359   0.0000       0.815432        22.1890 
 360   0.0000       0.819262        22.2933 
 361   0.0000       0.823210        22.4007 
 362   0.0000       0.836517        22.7628 
 363   0.0000       0.837731        22.7958 
 364   0.0000       0.840823        22.8800 
 365   0.0000       0.846883        23.0449 
 366   0.0000       0.849596        23.1187 
 367   0.0000       0.852332        23.1931 
 368   0.0000       0.853642        23.2288 
 369   0.0000       0.862711        23.4756 
 370   0.0000       0.866760        23.5857 
 371   0.0000       0.868668        23.6377 
 372   0.0000       0.872900        23.7528 
 373   0.0000       0.873650        23.7732 
 374   0.0000       0.878590        23.9076 
 375   0.0000       0.883408        24.0388 
 376   0.0000       0.885910        24.1068 
 377   0.0000       0.891637        24.2627 
 378   0.0000       0.893045        24.3010 
 379   0.0000       0.897973        24.4351 
 380   0.0000       0.904537        24.6137 
 381   0.0000       0.914265        24.8784 
 382   0.0000       0.921886        25.0858 
 383   0.0000       0.927882        25.2490 
 384   0.0000       0.931752        25.3543 
 385   0.0000       0.942356        25.6428 
 386   0.0000       0.943465        25.6730 
 387   0.0000       0.953505        25.9462 
 388   0.0000       0.958594        26.0847 
 389   0.0000       0.962113        26.1804 
 390   0.0000       0.964886        26.2559 
 391   0.0000       0.972907        26.4742 
 392   0.0000       0.982045        26.7228 
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 843   0.0000       3.079294        83.7918 
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 845   0.0000       3.082421        83.8769 
 846   0.0000       3.086680        83.9928 
 847   0.0000       3.098690        84.3196 
 848   0.0000       3.104483        84.4773 
 849   0.0000       3.105284        84.4991 
 850   0.0000       3.110646        84.6450 
 851   0.0000       3.113165        84.7135 
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 853   0.0000       3.122670        84.9722 
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 856   0.0000       3.145370        85.5899 
 857   0.0000       3.145964        85.6060 
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 864   0.0000       3.189064        86.7788 
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 866   0.0000       3.191852        86.8547 
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 869   0.0000       3.219298        87.6015 
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 877   0.0000       3.254009        88.5461 
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 938   0.0000       3.492321        95.0309 
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 966   0.0000       3.615238        98.3756 
 967   0.0000       3.619873        98.5017 
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 977   0.0000       3.648450        99.2794 
 978   0.0000       3.649138        99.2981 
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 980   0.0000       3.654057        99.4320 
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 983   0.0000       3.663837        99.6981 
 984   0.0000       3.667175        99.7889 
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 986   0.0000       3.673324        99.9562 
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 1007   0.0000       3.763531       102.4109 
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 1020   0.0000       3.816891       103.8629 
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 1022   0.0000       3.824610       104.0729 
 1023   0.0000       3.826371       104.1208 
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 1025   0.0000       3.832270       104.2814 
 1026   0.0000       3.838471       104.4501 
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 1028   0.0000       3.846658       104.6729 
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 1035   0.0000       3.877554       105.5136 
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 1047   0.0000       3.953190       107.5718 
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 1050   0.0000       3.976260       108.1995 
 1051   0.0000       3.998481       108.8042 
 1052   0.0000       4.006426       109.0204 
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 1054   0.0000       4.016282       109.2886 
 1055   0.0000       4.021089       109.4194 
 1056   0.0000       4.025274       109.5333 
 1057   0.0000       4.029006       109.6348 
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 1060   0.0000       4.051888       110.2575 
 1061   0.0000       4.056848       110.3925 
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 1063   0.0000       4.066035       110.6424 
 1064   0.0000       4.068600       110.7122 
 1065   0.0000       4.070465       110.7630 
 1066   0.0000       4.079203       111.0007 
 1067   0.0000       4.080209       111.0281 
 1068   0.0000       4.083305       111.1124 
 1069   0.0000       4.094124       111.4068 
 1070   0.0000       4.101685       111.6125 
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 1073   0.0000       4.115815       111.9970 
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 1075   0.0000       4.150618       112.9441 
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 1077   0.0000       4.161820       113.2489 
 1078   0.0000       4.164278       113.3158 
 1079   0.0000       4.168827       113.4395 
 1080   0.0000       4.169832       113.4669 
 1081   0.0000       4.171016       113.4991 
 1082   0.0000       4.177498       113.6755 
 1083   0.0000       4.188122       113.9646 
 1084   0.0000       4.194580       114.1403 
 1085   0.0000       4.200940       114.3134 
 1086   0.0000       4.202922       114.3673 
 1087   0.0000       4.206737       114.4711 
 1088   0.0000       4.213687       114.6602 
 1089   0.0000       4.215045       114.6972 
 1090   0.0000       4.217347       114.7598 
 1091   0.0000       4.217718       114.7700 
 1092   0.0000       4.219329       114.8138 
 1093   0.0000       4.221710       114.8786 
 1094   0.0000       4.233321       115.1945 
 1095   0.0000       4.236576       115.2831 
 1096   0.0000       4.243660       115.4759 
 1097   0.0000       4.246163       115.5440 
 1098   0.0000       4.248392       115.6046 
 1099   0.0000       4.254783       115.7785 
 1100   0.0000       4.258712       115.8854 
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 1103   0.0000       4.266602       116.1002 
 1104   0.0000       4.270690       116.2114 
 1105   0.0000       4.277721       116.4027 
 1106   0.0000       4.281615       116.5087 
 1107   0.0000       4.283262       116.5535 
 1108   0.0000       4.284851       116.5967 
 1109   0.0000       4.296000       116.9001 
 1110   0.0000       4.301735       117.0562 
 1111   0.0000       4.303723       117.1102 
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 1114   0.0000       4.328524       117.7851 
 1115   0.0000       4.336569       118.0040 
 1116   0.0000       4.338632       118.0602 
 1117   0.0000       4.343505       118.1928 
 1118   0.0000       4.348753       118.3356 
 1119   0.0000       4.351551       118.4117 
 1120   0.0000       4.358837       118.6100 
 1121   0.0000       4.364348       118.7600 
 1122   0.0000       4.366378       118.8152 
 1123   0.0000       4.368922       118.8844 
 1124   0.0000       4.372003       118.9682 
 1125   0.0000       4.377206       119.1098 
 1126   0.0000       4.378845       119.1544 
 1127   0.0000       4.390795       119.4796 
 1128   0.0000       4.402430       119.7962 
 1129   0.0000       4.404011       119.8392 
 1130   0.0000       4.408419       119.9592 
 1131   0.0000       4.411367       120.0394 
 1132   0.0000       4.415507       120.1521 
 1133   0.0000       4.432777       120.6220 
 1134   0.0000       4.436757       120.7303 
 1135   0.0000       4.456249       121.2607 
 1136   0.0000       4.460409       121.3739 
 1137   0.0000       4.464561       121.4869 
 1138   0.0000       4.469300       121.6158 
 1139   0.0000       4.482479       121.9744 
 1140   0.0000       4.484176       122.0206 
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 1143   0.0000       4.499189       122.4292 
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 1146   0.0000       4.517663       122.9319 
 1147   0.0000       4.522359       123.0597 
 1148   0.0000       4.525207       123.1372 
 1149   0.0000       4.533890       123.3734 
 1150   0.0000       4.538920       123.5103 
 1151   0.0000       4.544643       123.6660 
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 1153   0.0000       4.564710       124.2121 
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 1158   0.0000       4.586766       124.8123 
 1159   0.0000       4.590947       124.9260 
 1160   0.0000       4.592927       124.9799 
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 1163   0.0000       4.612013       125.4992 
 1164   0.0000       4.621292       125.7517 
 1165   0.0000       4.627869       125.9307 
 1166   0.0000       4.635811       126.1468 
 1167   0.0000       4.646771       126.4451 
 1168   0.0000       4.648914       126.5034 
 1169   0.0000       4.654768       126.6627 
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 1177   0.0000       4.711705       128.2120 
 1178   0.0000       4.717751       128.3765 
 1179   0.0000       4.718246       128.3900 
 1180   0.0000       4.735464       128.8585 
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 1182   0.0000       4.743297       129.0717 
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 1184   0.0000       4.757563       129.4599 
 1185   0.0000       4.760890       129.5504 
 1186   0.0000       4.773497       129.8935 
 1187   0.0000       4.786630       130.2508 
 1188   0.0000       4.794696       130.4703 
 1189   0.0000       4.799020       130.5880 
 1190   0.0000       4.803201       130.7018 
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 1192   0.0000       4.814609       131.0122 
 1193   0.0000       4.831795       131.4798 
 1194   0.0000       4.839301       131.6841 
 1195   0.0000       4.842907       131.7822 
 1196   0.0000       4.849906       131.9727 
 1197   0.0000       4.850638       131.9926 
 1198   0.0000       4.853135       132.0605 
 1199   0.0000       4.860601       132.2637 
 1200   0.0000       4.867982       132.4645 
 1201   0.0000       4.879238       132.7708 
 1202   0.0000       4.888275       133.0167 
 1203   0.0000       4.900178       133.3406 
 1204   0.0000       4.913975       133.7161 
 1205   0.0000       4.923137       133.9654 
 1206   0.0000       4.946246       134.5942 
 1207   0.0000       4.963219       135.0560 
 1208   0.0000       4.977996       135.4582 
 1209   0.0000       5.010875       136.3528 
 1210   0.0000       5.036515       137.0505 
 1211   0.0000       5.037202       137.0692 
 1212   0.0000       5.051630       137.4618 
 1213   0.0000       5.072806       138.0381 
 1214   0.0000       5.093429       138.5993 
 1215   0.0000       5.095883       138.6660 
 1216   0.0000       5.098614       138.7404 
 1217   0.0000       5.112970       139.1310 
 1218   0.0000       5.127154       139.5170 
 1219   0.0000       5.140669       139.8847 
 1220   0.0000       5.147114       140.0601 
 1221   0.0000       5.164393       140.5303 
 1222   0.0000       5.174407       140.8028 
 1223   0.0000       5.185334       141.1001 
 1224   0.0000       5.195294       141.3711 
 1225   0.0000       5.212684       141.8443 
 1226   0.0000       5.213961       141.8791 
 1227   0.0000       5.220235       142.0498 
 1228   0.0000       5.226627       142.2237 
 1229   0.0000       5.234238       142.4309 
 1230   0.0000       5.237478       142.5190 
 1231   0.0000       5.240649       142.6053 
 1232   0.0000       5.242254       142.6490 
 1233   0.0000       5.259612       143.1213 
 1234   0.0000       5.260895       143.1562 
 1235   0.0000       5.275379       143.5504 
 1236   0.0000       5.285474       143.8251 
 1237   0.0000       5.287381       143.8769 
 1238   0.0000       5.290936       143.9737 
 1239   0.0000       5.295801       144.1061 
 1240   0.0000       5.297286       144.1465 
 1241   0.0000       5.300168       144.2249 
 1242   0.0000       5.308024       144.4387 
 1243   0.0000       5.317288       144.6908 
 1244   0.0000       5.322015       144.8194 
 1245   0.0000       5.324612       144.8901 
 1246   0.0000       5.327733       144.9750 
 1247   0.0000       5.348023       145.5271 
 1248   0.0000       5.367856       146.0668 
 1249   0.0000       5.371692       146.1712 
 1250   0.0000       5.376044       146.2896 
 1251   0.0000       5.401735       146.9887 
 1252   0.0000       5.406206       147.1103 
 1253   0.0000       5.417992       147.4311 
 1254   0.0000       5.426041       147.6501 
 1255   0.0000       5.429138       147.7344 
 1256   0.0000       5.434664       147.8847 
 1257   0.0000       5.441508       148.0710 
 1258   0.0000       5.465041       148.7113 
 1259   0.0000       5.495690       149.5453 
 1260   0.0000      23.275996       633.3721 
 1261   0.0000      23.325123       634.7089 
 1262   0.0000      23.338058       635.0609 
 1263   0.0000      23.345385       635.2602 
 1264   0.0000      23.363663       635.7576 
 1265   0.0000      23.394237       636.5895 
 1266   0.0000      23.541561       640.5984 
 1267   0.0000      23.543617       640.6544 
 1268   0.0000      23.592521       641.9851 
 1269   0.0000      23.594681       642.0439 
 1270   0.0000      23.608044       642.4075 
 1271   0.0000      23.613461       642.5549 
 1272   0.0000      23.619936       642.7311 
 1273   0.0000      23.621271       642.7675 
 1274   0.0000      23.629376       642.9880 
 1275   0.0000      23.643490       643.3721 
 1276   0.0000      23.648587       643.5108 
 1277   0.0000      23.657171       643.7444 
 1278   0.0000      23.659806       643.8160 
 1279   0.0000      23.663721       643.9226 
 1280   0.0000      23.680986       644.3924 
 1281   0.0000      23.683189       644.4523 
 1282   0.0000      23.685960       644.5277 
 1283   0.0000      23.691409       644.6760 
 1284   0.0000      23.702999       644.9914 
 1285   0.0000      23.704735       645.0386 
 1286   0.0000      23.731479       645.7664 
 1287   0.0000      23.743785       646.1012 
 1288   0.0000      23.744533       646.1216 
 1289   0.0000      23.785311       647.2312 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.143873
   1 C :   -0.191947
   2 C :   -0.083727
   3 C :   -0.223013
   4 C :   -0.123069
   5 H :    0.070202
   6 H :    0.063526
   7 H :    0.105397
   8 H :    0.062567
   9 H :    0.071995
  10 H :    0.064824
  11 H :    0.078773
  12 H :    0.087072
  13 H :    0.096021
  14 H :    0.061979
  15 C :   -0.176776
  16 C :   -0.178210
  17 C :   -0.156208
  18 C :   -0.175343
  19 C :   -0.106794
  20 H :    0.081299
  21 H :    0.080146
  22 H :    0.091919
  23 H :    0.073437
  24 H :    0.083881
  25 H :    0.082159
  26 H :    0.098612
  27 H :    0.072993
  28 H :    0.031776
  29 H :    0.094601
  30 C :   -0.196285
  31 C :   -0.154942
  32 C :   -0.154761
  33 C :   -0.189744
  34 C :   -0.122532
  35 H :    0.080719
  36 H :    0.085297
  37 H :    0.094380
  38 H :    0.079856
  39 H :    0.092600
  40 H :    0.078171
  41 H :    0.080787
  42 H :    0.096329
  43 H :    0.082579
  44 H :    0.050697
  45 C :   -0.164715
  46 C :   -0.131984
  47 C :   -0.189713
  48 C :   -0.222118
  49 C :   -0.149026
  50 H :    0.071649
  51 H :    0.080431
  52 H :    0.087736
  53 H :    0.089288
  54 H :    0.085158
  55 H :    0.090058
  56 H :    0.092367
  57 H :    0.083676
  58 H :    0.085855
  59 H :    0.089441
  60 C :   -0.183956
  61 C :   -0.154887
  62 C :   -0.197703
  63 C :   -0.169606
  64 C :   -0.146757
  65 H :    0.086411
  66 H :    0.089877
  67 H :    0.103573
  68 H :    0.055062
  69 H :    0.077720
  70 H :    0.107749
  71 H :    0.081424
  72 H :    0.089761
  73 H :    0.079263
  74 H :    0.086474
  75 C :   -0.166828
  76 C :   -0.152646
  77 C :   -0.153841
  78 C :   -0.145083
  79 C :   -0.176334
  80 H :    0.078947
  81 H :    0.087416
  82 H :    0.075903
  83 H :    0.068274
  84 H :    0.079473
  85 H :    0.074512
  86 H :    0.067909
  87 H :    0.092671
  88 H :    0.104430
  89 H :    0.065316
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.257828
   1 C :   -0.239008
   2 C :   -0.228539
   3 C :   -0.251420
   4 C :   -0.239634
   5 H :    0.110178
   6 H :    0.118856
   7 H :    0.132254
   8 H :    0.123490
   9 H :    0.127566
  10 H :    0.120444
  11 H :    0.121713
  12 H :    0.116406
  13 H :    0.122142
  14 H :    0.119357
  15 C :   -0.248862
  16 C :   -0.239626
  17 C :   -0.225634
  18 C :   -0.238107
  19 C :   -0.245791
  20 H :    0.123398
  21 H :    0.122260
  22 H :    0.116638
  23 H :    0.114457
  24 H :    0.115726
  25 H :    0.115486
  26 H :    0.114417
  27 H :    0.123676
  28 H :    0.129199
  29 H :    0.123184
  30 C :   -0.246772
  31 C :   -0.239580
  32 C :   -0.253205
  33 C :   -0.258809
  34 C :   -0.240543
  35 H :    0.118203
  36 H :    0.121909
  37 H :    0.122729
  38 H :    0.122999
  39 H :    0.133689
  40 H :    0.126104
  41 H :    0.135912
  42 H :    0.122005
  43 H :    0.120726
  44 H :    0.108148
  45 C :   -0.269734
  46 C :   -0.224711
  47 C :   -0.228915
  48 C :   -0.233648
  49 C :   -0.246282
  50 H :    0.122809
  51 H :    0.125593
  52 H :    0.127391
  53 H :    0.117527
  54 H :    0.119869
  55 H :    0.114147
  56 H :    0.114130
  57 H :    0.120451
  58 H :    0.132769
  59 H :    0.119734
  60 C :   -0.227003
  61 C :   -0.241636
  62 C :   -0.238088
  63 C :   -0.241853
  64 C :   -0.254571
  65 H :    0.123479
  66 H :    0.115376
  67 H :    0.121350
  68 H :    0.118031
  69 H :    0.124047
  70 H :    0.110321
  71 H :    0.126889
  72 H :    0.115492
  73 H :    0.122500
  74 H :    0.124666
  75 C :   -0.214634
  76 C :   -0.250192
  77 C :   -0.269616
  78 C :   -0.258154
  79 C :   -0.238742
  80 H :    0.110254
  81 H :    0.119932
  82 H :    0.127376
  83 H :    0.121419
  84 H :    0.127825
  85 H :    0.128707
  86 H :    0.127928
  87 H :    0.129876
  88 H :    0.115367
  89 H :    0.122607

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.760345  s :     2.760345
      pz      :     1.005244  p :     3.029413
      px      :     1.014767
      py      :     1.009402
      dz2     :     0.059565  d :     0.423833
      dxz     :     0.088041
      dyz     :     0.116721
      dx2y2   :     0.069739
      dxy     :     0.089767
      f0      :     0.006716  f :     0.044237
      f+1     :     0.007091
      f-1     :     0.005137
      f+2     :     0.007695
      f-2     :     0.005340
      f+3     :     0.008896
      f-3     :     0.003362
  1 C s       :     2.774942  s :     2.774942
      pz      :     0.993437  p :     3.030733
      px      :     1.025521
      py      :     1.011775
      dz2     :     0.084369  d :     0.391858
      dxz     :     0.110201
      dyz     :     0.053784
      dx2y2   :     0.090291
      dxy     :     0.053213
      f0      :     0.005454  f :     0.041475
      f+1     :     0.006755
      f-1     :     0.006401
      f+2     :     0.004560
      f-2     :     0.006934
      f+3     :     0.006476
      f-3     :     0.004895
  2 C s       :     2.786304  s :     2.786304
      pz      :     1.003843  p :     3.024303
      px      :     1.008033
      py      :     1.012427
      dz2     :     0.074185  d :     0.379933
      dxz     :     0.062749
      dyz     :     0.091820
      dx2y2   :     0.059686
      dxy     :     0.091494
      f0      :     0.004855  f :     0.037999
      f+1     :     0.007795
      f-1     :     0.004035
      f+2     :     0.006489
      f-2     :     0.004179
      f+3     :     0.004812
      f-3     :     0.005834
  3 C s       :     2.772515  s :     2.772515
      pz      :     1.004553  p :     3.027027
      px      :     1.013296
      py      :     1.009177
      dz2     :     0.104787  d :     0.410934
      dxz     :     0.094510
      dyz     :     0.038464
      dx2y2   :     0.095236
      dxy     :     0.077938
      f0      :     0.004979  f :     0.040944
      f+1     :     0.008215
      f-1     :     0.004033
      f+2     :     0.004218
      f-2     :     0.007594
      f+3     :     0.006827
      f-3     :     0.005077
  4 C s       :     2.768474  s :     2.768474
      pz      :     1.007787  p :     3.026313
      px      :     1.005725
      py      :     1.012801
      dz2     :     0.090096  d :     0.403662
      dxz     :     0.102809
      dyz     :     0.075348
      dx2y2   :     0.034472
      dxy     :     0.100937
      f0      :     0.009429  f :     0.041186
      f+1     :     0.006525
      f-1     :     0.003511
      f+2     :     0.006897
      f-2     :     0.007545
      f+3     :     0.004509
      f-3     :     0.002769
  5 H s       :     0.826868  s :     0.826868
      pz      :     0.016435  p :     0.062954
      px      :     0.020742
      py      :     0.025776
  6 H s       :     0.821835  s :     0.821835
      pz      :     0.022073  p :     0.059309
      px      :     0.013426
      py      :     0.023810
  7 H s       :     0.808575  s :     0.808575
      pz      :     0.025824  p :     0.059171
      px      :     0.020628
      py      :     0.012720
  8 H s       :     0.817144  s :     0.817144
      pz      :     0.011428  p :     0.059366
      px      :     0.015395
      py      :     0.032543
  9 H s       :     0.818742  s :     0.818742
      pz      :     0.010358  p :     0.053692
      px      :     0.024179
      py      :     0.019155
 10 H s       :     0.822415  s :     0.822415
      pz      :     0.021033  p :     0.057141
      px      :     0.012345
      py      :     0.023762
 11 H s       :     0.825166  s :     0.825166
      pz      :     0.011786  p :     0.053121
      px      :     0.011566
      py      :     0.029769
 12 H s       :     0.821795  s :     0.821795
      pz      :     0.030808  p :     0.061798
      px      :     0.015990
      py      :     0.015000
 13 H s       :     0.822299  s :     0.822299
      pz      :     0.013366  p :     0.055559
      px      :     0.017588
      py      :     0.024606
 14 H s       :     0.817276  s :     0.817276
      pz      :     0.018452  p :     0.063367
      px      :     0.021526
      py      :     0.023389
 15 C s       :     2.778896  s :     2.778896
      pz      :     1.005671  p :     3.016714
      px      :     1.009121
      py      :     1.001923
      dz2     :     0.119713  d :     0.411845
      dxz     :     0.080396
      dyz     :     0.083981
      dx2y2   :     0.089699
      dxy     :     0.038055
      f0      :     0.005737  f :     0.041407
      f+1     :     0.008485
      f-1     :     0.009088
      f+2     :     0.005290
      f-2     :     0.006003
      f+3     :     0.002229
      f-3     :     0.004575
 16 C s       :     2.774472  s :     2.774472
      pz      :     1.001176  p :     3.038896
      px      :     1.018634
      py      :     1.019086
      dz2     :     0.074052  d :     0.386671
      dxz     :     0.099083
      dyz     :     0.079584
      dx2y2   :     0.074023
      dxy     :     0.059928
      f0      :     0.009410  f :     0.039587
      f+1     :     0.004962
      f-1     :     0.005772
      f+2     :     0.005543
      f-2     :     0.004649
      f+3     :     0.005597
      f-3     :     0.003655
 17 C s       :     2.777832  s :     2.777832
      pz      :     0.994398  p :     3.024553
      px      :     1.016075
      py      :     1.014080
      dz2     :     0.077305  d :     0.384599
      dxz     :     0.067929
      dyz     :     0.101245
      dx2y2   :     0.067837
      dxy     :     0.070283
      f0      :     0.007536  f :     0.038650
      f+1     :     0.006854
      f-1     :     0.004598
      f+2     :     0.004701
      f-2     :     0.005303
      f+3     :     0.003587
      f-3     :     0.006072
 18 C s       :     2.774655  s :     2.774655
      pz      :     0.998684  p :     3.031543
      px      :     1.019775
      py      :     1.013085
      dz2     :     0.115772  d :     0.392119
      dxz     :     0.058265
      dyz     :     0.079743
      dx2y2   :     0.092276
      dxy     :     0.046062
      f0      :     0.005269  f :     0.039790
      f+1     :     0.007599
      f-1     :     0.009300
      f+2     :     0.004624
      f-2     :     0.005076
      f+3     :     0.005619
      f-3     :     0.002302
 19 C s       :     2.777012  s :     2.777012
      pz      :     1.003971  p :     3.028845
      px      :     1.008704
      py      :     1.016170
      dz2     :     0.054246  d :     0.398015
      dxz     :     0.106738
      dyz     :     0.091276
      dx2y2   :     0.059016
      dxy     :     0.086740
      f0      :     0.006244  f :     0.041919
      f+1     :     0.005805
      f-1     :     0.007490
      f+2     :     0.006119
      f-2     :     0.005878
      f+3     :     0.003524
      f-3     :     0.006859
 20 H s       :     0.822264  s :     0.822264
      pz      :     0.012189  p :     0.054338
      px      :     0.011255
      py      :     0.030894
 21 H s       :     0.820128  s :     0.820128
      pz      :     0.012539  p :     0.057612
      px      :     0.030636
      py      :     0.014437
 22 H s       :     0.824296  s :     0.824296
      pz      :     0.019312  p :     0.059065
      px      :     0.026496
      py      :     0.013258
 23 H s       :     0.821168  s :     0.821168
      pz      :     0.017041  p :     0.064375
      px      :     0.017510
      py      :     0.029824
 24 H s       :     0.823408  s :     0.823408
      pz      :     0.022056  p :     0.060867
      px      :     0.013999
      py      :     0.024811
 25 H s       :     0.821067  s :     0.821067
      pz      :     0.015248  p :     0.063447
      px      :     0.030072
      py      :     0.018127
 26 H s       :     0.824745  s :     0.824745
      pz      :     0.012450  p :     0.060838
      px      :     0.015313
      py      :     0.033075
 27 H s       :     0.814551  s :     0.814551
      pz      :     0.014857  p :     0.061773
      px      :     0.033764
      py      :     0.013152
 28 H s       :     0.814492  s :     0.814492
      pz      :     0.019226  p :     0.056309
      px      :     0.021822
      py      :     0.015262
 29 H s       :     0.821045  s :     0.821045
      pz      :     0.016191  p :     0.055771
      px      :     0.021914
      py      :     0.017666
 30 C s       :     2.773696  s :     2.773696
      pz      :     1.006752  p :     3.020053
      px      :     1.003886
      py      :     1.009415
      dz2     :     0.103613  d :     0.410284
      dxz     :     0.033008
      dyz     :     0.090093
      dx2y2   :     0.108890
      dxy     :     0.074680
      f0      :     0.003668  f :     0.042739
      f+1     :     0.004877
      f-1     :     0.007447
      f+2     :     0.004878
      f-2     :     0.008868
      f+3     :     0.007216
      f-3     :     0.005785
 31 C s       :     2.765113  s :     2.765113
      pz      :     1.005639  p :     3.030225
      px      :     1.018963
      py      :     1.005622
      dz2     :     0.081462  d :     0.402088
      dxz     :     0.085982
      dyz     :     0.078260
      dx2y2   :     0.058499
      dxy     :     0.097884
      f0      :     0.005033  f :     0.042155
      f+1     :     0.005878
      f-1     :     0.007676
      f+2     :     0.006777
      f-2     :     0.005273
      f+3     :     0.005588
      f-3     :     0.005929
 32 C s       :     2.765432  s :     2.765432
      pz      :     0.997252  p :     3.023911
      px      :     0.999549
      py      :     1.027111
      dz2     :     0.088432  d :     0.418919
      dxz     :     0.050980
      dyz     :     0.108822
      dx2y2   :     0.101683
      dxy     :     0.069002
      f0      :     0.005872  f :     0.044943
      f+1     :     0.005206
      f-1     :     0.007812
      f+2     :     0.006860
      f-2     :     0.005463
      f+3     :     0.008905
      f-3     :     0.004824
 33 C s       :     2.768317  s :     2.768317
      pz      :     1.007047  p :     3.022929
      px      :     0.996557
      py      :     1.019325
      dz2     :     0.071520  d :     0.423095
      dxz     :     0.074576
      dyz     :     0.087876
      dx2y2   :     0.078337
      dxy     :     0.110785
      f0      :     0.004036  f :     0.044468
      f+1     :     0.006510
      f-1     :     0.005545
      f+2     :     0.010626
      f-2     :     0.004335
      f+3     :     0.005981
      f-3     :     0.007436
 34 C s       :     2.771665  s :     2.771665
      pz      :     1.010263  p :     3.024849
      px      :     1.010427
      py      :     1.004159
      dz2     :     0.072879  d :     0.402614
      dxz     :     0.077724
      dyz     :     0.099766
      dx2y2   :     0.063956
      dxy     :     0.088288
      f0      :     0.008790  f :     0.041415
      f+1     :     0.003108
      f-1     :     0.006287
      f+2     :     0.006082
      f-2     :     0.006201
      f+3     :     0.004857
      f-3     :     0.006090
 35 H s       :     0.822813  s :     0.822813
      pz      :     0.030834  p :     0.058984
      px      :     0.014147
      py      :     0.014003
 36 H s       :     0.824963  s :     0.824963
      pz      :     0.010876  p :     0.053128
      px      :     0.031675
      py      :     0.010577
 37 H s       :     0.820405  s :     0.820405
      pz      :     0.012267  p :     0.056867
      px      :     0.020671
      py      :     0.023929
 38 H s       :     0.814235  s :     0.814235
      pz      :     0.027514  p :     0.062765
      px      :     0.019626
      py      :     0.015625
 39 H s       :     0.813452  s :     0.813452
      pz      :     0.026543  p :     0.052859
      px      :     0.011633
      py      :     0.014683
 40 H s       :     0.818296  s :     0.818296
      pz      :     0.011970  p :     0.055600
      px      :     0.031520
      py      :     0.012110
 41 H s       :     0.808434  s :     0.808434
      pz      :     0.024036  p :     0.055654
      px      :     0.020099
      py      :     0.011519
 42 H s       :     0.822014  s :     0.822014
      pz      :     0.012482  p :     0.055981
      px      :     0.026233
      py      :     0.017266
 43 H s       :     0.822069  s :     0.822069
      pz      :     0.014810  p :     0.057204
      px      :     0.027224
      py      :     0.015170
 44 H s       :     0.828253  s :     0.828253
      pz      :     0.021331  p :     0.063599
      px      :     0.017800
      py      :     0.024469
 45 C s       :     2.760901  s :     2.760901
      pz      :     0.991408  p :     3.038266
      px      :     1.019829
      py      :     1.027028
      dz2     :     0.083460  d :     0.427723
      dxz     :     0.077029
      dyz     :     0.118381
      dx2y2   :     0.094424
      dxy     :     0.054428
      f0      :     0.008602  f :     0.042844
      f+1     :     0.006527
      f-1     :     0.006023
      f+2     :     0.005502
      f-2     :     0.004954
      f+3     :     0.004471
      f-3     :     0.006765
 46 C s       :     2.781471  s :     2.781471
      pz      :     1.001432  p :     3.022255
      px      :     1.006605
      py      :     1.014218
      dz2     :     0.091967  d :     0.382737
      dxz     :     0.100010
      dyz     :     0.064970
      dx2y2   :     0.083066
      dxy     :     0.042725
      f0      :     0.005859  f :     0.038248
      f+1     :     0.006590
      f-1     :     0.007681
      f+2     :     0.004135
      f-2     :     0.006647
      f+3     :     0.002395
      f-3     :     0.004940
 47 C s       :     2.782011  s :     2.782011
      pz      :     1.006221  p :     3.035751
      px      :     1.012807
      py      :     1.016723
      dz2     :     0.056625  d :     0.373281
      dxz     :     0.080023
      dyz     :     0.094925
      dx2y2   :     0.053908
      dxy     :     0.087800
      f0      :     0.005116  f :     0.037873
      f+1     :     0.006277
      f-1     :     0.005654
      f+2     :     0.005543
      f-2     :     0.005119
      f+3     :     0.006484
      f-3     :     0.003680
 48 C s       :     2.797278  s :     2.797278
      pz      :     1.003968  p :     3.030144
      px      :     0.996860
      py      :     1.029316
      dz2     :     0.076509  d :     0.371198
      dxz     :     0.089299
      dyz     :     0.072729
      dx2y2   :     0.076492
      dxy     :     0.056169
      f0      :     0.007345  f :     0.035027
      f+1     :     0.005294
      f-1     :     0.003246
      f+2     :     0.006105
      f-2     :     0.006004
      f+3     :     0.002987
      f-3     :     0.004046
 49 C s       :     2.782672  s :     2.782672
      pz      :     0.993429  p :     3.015456
      px      :     1.005931
      py      :     1.016096
      dz2     :     0.094116  d :     0.408401
      dxz     :     0.078797
      dyz     :     0.055696
      dx2y2   :     0.073843
      dxy     :     0.105949
      f0      :     0.005261  f :     0.039752
      f+1     :     0.005813
      f-1     :     0.004530
      f+2     :     0.004481
      f-2     :     0.006354
      f+3     :     0.006008
      f-3     :     0.007306
 50 H s       :     0.818092  s :     0.818092
      pz      :     0.021331  p :     0.059099
      px      :     0.015079
      py      :     0.022689
 51 H s       :     0.814659  s :     0.814659
      pz      :     0.015076  p :     0.059748
      px      :     0.030164
      py      :     0.014509
 52 H s       :     0.816410  s :     0.816410
      pz      :     0.015632  p :     0.056199
      px      :     0.025716
      py      :     0.014851
 53 H s       :     0.823112  s :     0.823112
      pz      :     0.012273  p :     0.059362
      px      :     0.012502
      py      :     0.034587
 54 H s       :     0.819685  s :     0.819685
      pz      :     0.023396  p :     0.060446
      px      :     0.015239
      py      :     0.021811
 55 H s       :     0.822994  s :     0.822994
      pz      :     0.015927  p :     0.062859
      px      :     0.023808
      py      :     0.023124
 56 H s       :     0.824077  s :     0.824077
      pz      :     0.016897  p :     0.061792
      px      :     0.014051
      py      :     0.030845
 57 H s       :     0.827464  s :     0.827464
      pz      :     0.011536  p :     0.052084
      px      :     0.027839
      py      :     0.012710
 58 H s       :     0.818330  s :     0.818330
      pz      :     0.010020  p :     0.048901
      px      :     0.017316
      py      :     0.021565
 59 H s       :     0.822674  s :     0.822674
      pz      :     0.030642  p :     0.057592
      px      :     0.014598
      py      :     0.012352
 60 C s       :     2.787829  s :     2.787829
      pz      :     1.012624  p :     3.020672
      px      :     1.014241
      py      :     0.993807
      dz2     :     0.043587  d :     0.381129
      dxz     :     0.082954
      dyz     :     0.098060
      dx2y2   :     0.092987
      dxy     :     0.063541
      f0      :     0.004616  f :     0.037373
      f+1     :     0.004278
      f-1     :     0.005819
      f+2     :     0.005487
      f-2     :     0.004499
      f+3     :     0.006171
      f-3     :     0.006502
 61 C s       :     2.778588  s :     2.778588
      pz      :     1.022341  p :     3.035427
      px      :     1.009868
      py      :     1.003218
      dz2     :     0.086646  d :     0.387655
      dxz     :     0.046368
      dyz     :     0.076724
      dx2y2   :     0.102919
      dxy     :     0.074999
      f0      :     0.003172  f :     0.039965
      f+1     :     0.005925
      f-1     :     0.005847
      f+2     :     0.004898
      f-2     :     0.007823
      f+3     :     0.005746
      f-3     :     0.006554
 62 C s       :     2.775256  s :     2.775256
      pz      :     1.007358  p :     3.032999
      px      :     1.020199
      py      :     1.005442
      dz2     :     0.071231  d :     0.390641
      dxz     :     0.085636
      dyz     :     0.085520
      dx2y2   :     0.047237
      dxy     :     0.101018
      f0      :     0.006373  f :     0.039191
      f+1     :     0.003905
      f-1     :     0.007716
      f+2     :     0.004747
      f-2     :     0.005519
      f+3     :     0.005761
      f-3     :     0.005171
 63 C s       :     2.772512  s :     2.772512
      pz      :     0.988619  p :     3.023453
      px      :     1.016915
      py      :     1.017919
      dz2     :     0.084113  d :     0.405572
      dxz     :     0.083358
      dyz     :     0.084721
      dx2y2   :     0.072661
      dxy     :     0.080718
      f0      :     0.006285  f :     0.040316
      f+1     :     0.005462
      f-1     :     0.005665
      f+2     :     0.007559
      f-2     :     0.003639
      f+3     :     0.005890
      f-3     :     0.005816
 64 C s       :     2.773920  s :     2.773920
      pz      :     1.005208  p :     3.021590
      px      :     0.998699
      py      :     1.017683
      dz2     :     0.052730  d :     0.417278
      dxz     :     0.077765
      dyz     :     0.103409
      dx2y2   :     0.104583
      dxy     :     0.078792
      f0      :     0.003753  f :     0.041783
      f+1     :     0.003888
      f-1     :     0.007132
      f+2     :     0.007267
      f-2     :     0.004049
      f+3     :     0.009545
      f-3     :     0.006150
 65 H s       :     0.823111  s :     0.823111
      pz      :     0.020601  p :     0.053410
      px      :     0.010786
      py      :     0.022023
 66 H s       :     0.820818  s :     0.820818
      pz      :     0.019338  p :     0.063806
      px      :     0.029360
      py      :     0.015108
 67 H s       :     0.824672  s :     0.824672
      pz      :     0.011727  p :     0.053978
      px      :     0.031399
      py      :     0.010852
 68 H s       :     0.816279  s :     0.816279
      pz      :     0.030663  p :     0.065690
      px      :     0.018191
      py      :     0.016837
 69 H s       :     0.819467  s :     0.819467
      pz      :     0.014332  p :     0.056486
      px      :     0.020593
      py      :     0.021561
 70 H s       :     0.825737  s :     0.825737
      pz      :     0.022907  p :     0.063942
      px      :     0.022033
      py      :     0.019002
 71 H s       :     0.816844  s :     0.816844
      pz      :     0.026587  p :     0.056268
      px      :     0.017804
      py      :     0.011877
 72 H s       :     0.822749  s :     0.822749
      pz      :     0.014718  p :     0.061759
      px      :     0.030865
      py      :     0.016176
 73 H s       :     0.820119  s :     0.820119
      pz      :     0.027783  p :     0.057382
      px      :     0.011675
      py      :     0.017923
 74 H s       :     0.820879  s :     0.820879
      pz      :     0.016205  p :     0.054454
      px      :     0.026436
      py      :     0.011814
 75 C s       :     2.784972  s :     2.784972
      pz      :     1.024252  p :     3.023733
      px      :     1.007456
      py      :     0.992025
      dz2     :     0.089630  d :     0.368863
      dxz     :     0.042030
      dyz     :     0.063301
      dx2y2   :     0.090306
      dxy     :     0.083595
      f0      :     0.005510  f :     0.037067
      f+1     :     0.003920
      f-1     :     0.003045
      f+2     :     0.007943
      f-2     :     0.004616
      f+3     :     0.006185
      f-3     :     0.005848
 76 C s       :     2.770584  s :     2.770584
      pz      :     1.009867  p :     3.024894
      px      :     1.001000
      py      :     1.014027
      dz2     :     0.056809  d :     0.410447
      dxz     :     0.094312
      dyz     :     0.105471
      dx2y2   :     0.076913
      dxy     :     0.076942
      f0      :     0.006357  f :     0.044268
      f+1     :     0.004276
      f-1     :     0.008274
      f+2     :     0.006298
      f-2     :     0.006365
      f+3     :     0.005284
      f-3     :     0.007415
 77 C s       :     2.754679  s :     2.754679
      pz      :     1.005349  p :     3.011129
      px      :     0.988080
      py      :     1.017700
      dz2     :     0.098161  d :     0.455251
      dxz     :     0.064286
      dyz     :     0.102060
      dx2y2   :     0.119087
      dxy     :     0.071656
      f0      :     0.003371  f :     0.048557
      f+1     :     0.005505
      f-1     :     0.010361
      f+2     :     0.006291
      f-2     :     0.009125
      f+3     :     0.008702
      f-3     :     0.005201
 78 C s       :     2.754944  s :     2.754944
      pz      :     1.011246  p :     3.021771
      px      :     1.008416
      py      :     1.002109
      dz2     :     0.062047  d :     0.434739
      dxz     :     0.087414
      dyz     :     0.108796
      dx2y2   :     0.077925
      dxy     :     0.098556
      f0      :     0.005337  f :     0.046700
      f+1     :     0.006655
      f-1     :     0.007310
      f+2     :     0.005697
      f-2     :     0.007709
      f+3     :     0.005594
      f-3     :     0.008398
 79 C s       :     2.768564  s :     2.768564
      pz      :     1.016921  p :     3.029585
      px      :     1.023798
      py      :     0.988866
      dz2     :     0.094378  d :     0.397685
      dxz     :     0.052211
      dyz     :     0.075521
      dx2y2   :     0.090210
      dxy     :     0.085366
      f0      :     0.004257  f :     0.042908
      f+1     :     0.006758
      f-1     :     0.006278
      f+2     :     0.006828
      f-2     :     0.004932
      f+3     :     0.006299
      f-3     :     0.007557
 80 H s       :     0.822263  s :     0.822263
      pz      :     0.036688  p :     0.067483
      px      :     0.015030
      py      :     0.015764
 81 H s       :     0.822767  s :     0.822767
      pz      :     0.013453  p :     0.057301
      px      :     0.029257
      py      :     0.014590
 82 H s       :     0.814921  s :     0.814921
      pz      :     0.022102  p :     0.057703
      px      :     0.013592
      py      :     0.022009
 83 H s       :     0.822835  s :     0.822835
      pz      :     0.017392  p :     0.055746
      px      :     0.024509
      py      :     0.013845
 84 H s       :     0.813650  s :     0.813650
      pz      :     0.027969  p :     0.058526
      px      :     0.016998
      py      :     0.013559
 85 H s       :     0.818453  s :     0.818453
      pz      :     0.011360  p :     0.052840
      px      :     0.030628
      py      :     0.010851
 86 H s       :     0.810578  s :     0.810578
      pz      :     0.025599  p :     0.061494
      px      :     0.016664
      py      :     0.019231
 87 H s       :     0.817392  s :     0.817392
      pz      :     0.015657  p :     0.052732
      px      :     0.021480
      py      :     0.015595
 88 H s       :     0.824344  s :     0.824344
      pz      :     0.013465  p :     0.060289
      px      :     0.030090
      py      :     0.016734
 89 H s       :     0.816317  s :     0.816317
      pz      :     0.030274  p :     0.061075
      px      :     0.014804
      py      :     0.015997


                      *****************************
                      * 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      6.1439     6.0000    -0.1439     3.8916     3.8916     0.0000
  1 C      6.1919     6.0000    -0.1919     3.8954     3.8954     0.0000
  2 C      6.0837     6.0000    -0.0837     3.9009     3.9009     0.0000
  3 C      6.2230     6.0000    -0.2230     3.9171     3.9171    -0.0000
  4 C      6.1231     6.0000    -0.1231     3.8885     3.8885    -0.0000
  5 H      0.9298     1.0000     0.0702     0.9744     0.9744     0.0000
  6 H      0.9365     1.0000     0.0635     0.9868     0.9868     0.0000
  7 H      0.8946     1.0000     0.1054     0.9664     0.9664     0.0000
  8 H      0.9374     1.0000     0.0626     0.9927     0.9927     0.0000
  9 H      0.9280     1.0000     0.0720     0.9930     0.9930     0.0000
 10 H      0.9352     1.0000     0.0648     0.9909     0.9909     0.0000
 11 H      0.9212     1.0000     0.0788     0.9754     0.9754    -0.0000
 12 H      0.9129     1.0000     0.0871     0.9721     0.9721     0.0000
 13 H      0.9040     1.0000     0.0960     0.9764     0.9764    -0.0000
 14 H      0.9380     1.0000     0.0620     0.9803     0.9803     0.0000
 15 C      6.1768     6.0000    -0.1768     3.8709     3.8709     0.0000
 16 C      6.1782     6.0000    -0.1782     3.8909     3.8909     0.0000
 17 C      6.1562     6.0000    -0.1562     3.8806     3.8806     0.0000
 18 C      6.1753     6.0000    -0.1753     3.9025     3.9025     0.0000
 19 C      6.1068     6.0000    -0.1068     3.8832     3.8832    -0.0000
 20 H      0.9187     1.0000     0.0813     0.9745     0.9745    -0.0000
 21 H      0.9199     1.0000     0.0801     0.9708     0.9708    -0.0000
 22 H      0.9081     1.0000     0.0919     0.9749     0.9749     0.0000
 23 H      0.9266     1.0000     0.0734     0.9796     0.9796     0.0000
 24 H      0.9161     1.0000     0.0839     0.9812     0.9812    -0.0000
 25 H      0.9178     1.0000     0.0822     0.9762     0.9762     0.0000
 26 H      0.9014     1.0000     0.0986     0.9711     0.9711    -0.0000
 27 H      0.9270     1.0000     0.0730     0.9818     0.9818     0.0000
 28 H      0.9682     1.0000     0.0318     1.0058     1.0058     0.0000
 29 H      0.9054     1.0000     0.0946     0.9716     0.9716    -0.0000
 30 C      6.1963     6.0000    -0.1963     3.8729     3.8729    -0.0000
 31 C      6.1549     6.0000    -0.1549     3.9029     3.9029    -0.0000
 32 C      6.1548     6.0000    -0.1548     3.8994     3.8994    -0.0000
 33 C      6.1897     6.0000    -0.1897     3.8780     3.8780     0.0000
 34 C      6.1225     6.0000    -0.1225     3.8459     3.8459    -0.0000
 35 H      0.9193     1.0000     0.0807     0.9729     0.9729    -0.0000
 36 H      0.9147     1.0000     0.0853     0.9732     0.9732     0.0000
 37 H      0.9056     1.0000     0.0944     0.9735     0.9735    -0.0000
 38 H      0.9201     1.0000     0.0799     0.9766     0.9766    -0.0000
 39 H      0.9074     1.0000     0.0926     0.9711     0.9711    -0.0000
 40 H      0.9218     1.0000     0.0782     0.9781     0.9781    -0.0000
 41 H      0.9192     1.0000     0.0808     0.9699     0.9699     0.0000
 42 H      0.9037     1.0000     0.0963     0.9720     0.9720     0.0000
 43 H      0.9174     1.0000     0.0826     0.9747     0.9747     0.0000
 44 H      0.9493     1.0000     0.0507     0.9943     0.9943    -0.0000
 45 C      6.1647     6.0000    -0.1647     3.8897     3.8897     0.0000
 46 C      6.1320     6.0000    -0.1320     3.9160     3.9160     0.0000
 47 C      6.1897     6.0000    -0.1897     3.9143     3.9143    -0.0000
 48 C      6.2221     6.0000    -0.2221     3.8805     3.8805    -0.0000
 49 C      6.1490     6.0000    -0.1490     3.8980     3.8980    -0.0000
 50 H      0.9284     1.0000     0.0716     0.9810     0.9810    -0.0000
 51 H      0.9196     1.0000     0.0804     0.9760     0.9760     0.0000
 52 H      0.9123     1.0000     0.0877     0.9751     0.9751     0.0000
 53 H      0.9107     1.0000     0.0893     0.9799     0.9799     0.0000
 54 H      0.9148     1.0000     0.0852     0.9764     0.9764     0.0000
 55 H      0.9099     1.0000     0.0901     0.9774     0.9774     0.0000
 56 H      0.9076     1.0000     0.0924     0.9707     0.9707    -0.0000
 57 H      0.9163     1.0000     0.0837     0.9725     0.9725    -0.0000
 58 H      0.9141     1.0000     0.0859     0.9708     0.9708    -0.0000
 59 H      0.9106     1.0000     0.0894     0.9795     0.9795     0.0000
 60 C      6.1840     6.0000    -0.1840     3.9190     3.9190     0.0000
 61 C      6.1549     6.0000    -0.1549     3.8545     3.8545     0.0000
 62 C      6.1977     6.0000    -0.1977     3.8919     3.8919    -0.0000
 63 C      6.1696     6.0000    -0.1696     3.8982     3.8982    -0.0000
 64 C      6.1468     6.0000    -0.1468     3.8957     3.8957    -0.0000
 65 H      0.9136     1.0000     0.0864     0.9743     0.9743     0.0000
 66 H      0.9101     1.0000     0.0899     0.9760     0.9760     0.0000
 67 H      0.8964     1.0000     0.1036     0.9704     0.9704     0.0000
 68 H      0.9449     1.0000     0.0551     0.9952     0.9952     0.0000
 69 H      0.9223     1.0000     0.0777     0.9744     0.9744    -0.0000
 70 H      0.8923     1.0000     0.1077     0.9605     0.9605    -0.0000
 71 H      0.9186     1.0000     0.0814     0.9734     0.9734    -0.0000
 72 H      0.9102     1.0000     0.0898     0.9800     0.9800     0.0000
 73 H      0.9207     1.0000     0.0793     0.9781     0.9781    -0.0000
 74 H      0.9135     1.0000     0.0865     0.9737     0.9737     0.0000
 75 C      6.1668     6.0000    -0.1668     3.8810     3.8810    -0.0000
 76 C      6.1526     6.0000    -0.1526     3.8686     3.8686    -0.0000
 77 C      6.1538     6.0000    -0.1538     3.9023     3.9023    -0.0000
 78 C      6.1451     6.0000    -0.1451     3.9156     3.9156     0.0000
 79 C      6.1763     6.0000    -0.1763     3.8860     3.8860    -0.0000
 80 H      0.9211     1.0000     0.0789     0.9891     0.9891    -0.0000
 81 H      0.9126     1.0000     0.0874     0.9775     0.9775    -0.0000
 82 H      0.9241     1.0000     0.0759     0.9821     0.9821    -0.0000
 83 H      0.9317     1.0000     0.0683     0.9792     0.9792    -0.0000
 84 H      0.9205     1.0000     0.0795     0.9717     0.9717    -0.0000
 85 H      0.9255     1.0000     0.0745     0.9778     0.9778    -0.0000
 86 H      0.9321     1.0000     0.0679     0.9850     0.9850     0.0000
 87 H      0.9073     1.0000     0.0927     0.9684     0.9684     0.0000
 88 H      0.8956     1.0000     0.1044     0.9693     0.9693     0.0000
 89 H      0.9347     1.0000     0.0653     0.9776     0.9776    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9635 B(  0-C ,  4-C ) :   0.9724 B(  0-C ,  5-H ) :   0.9977 
B(  0-C ,  6-H ) :   0.9897 B(  1-C ,  2-C ) :   0.9704 B(  1-C ,  7-H ) :   0.9886 
B(  1-C ,  8-H ) :   0.9919 B(  2-C ,  3-C ) :   0.9727 B(  2-C ,  9-H ) :   0.9926 
B(  2-C , 10-H ) :   1.0019 B(  3-C ,  4-C ) :   0.9643 B(  3-C , 11-H ) :   0.9939 
B(  3-C , 12-H ) :   0.9974 B(  4-C , 13-H ) :   0.9856 B(  4-C , 14-H ) :   1.0032 
B( 15-C , 16-C ) :   0.9606 B( 15-C , 19-C ) :   0.9631 B( 15-C , 20-H ) :   0.9898 
B( 15-C , 21-H ) :   0.9974 B( 16-C , 17-C ) :   0.9668 B( 16-C , 22-H ) :   0.9871 
B( 16-C , 23-H ) :   0.9995 B( 17-C , 18-C ) :   0.9617 B( 17-C , 24-H ) :   0.9876 
B( 17-C , 25-H ) :   0.9994 B( 18-C , 19-C ) :   0.9769 B( 18-C , 26-H ) :   0.9851 
B( 18-C , 27-H ) :   1.0026 B( 19-C , 28-H ) :   0.9948 B( 19-C , 29-H ) :   0.9810 
B( 30-C , 31-C ) :   0.9581 B( 30-C , 34-C ) :   0.9517 B( 30-C , 35-H ) :   1.0019 
B( 30-C , 36-H ) :   0.9879 B( 31-C , 32-C ) :   0.9777 B( 31-C , 37-H ) :   0.9833 
B( 31-C , 38-H ) :   0.9992 B( 32-C , 33-C ) :   0.9687 B( 32-C , 39-H ) :   0.9872 
B( 32-C , 40-H ) :   0.9902 B( 33-C , 34-C ) :   0.9496 B( 33-C , 41-H ) :   0.9969 
B( 33-C , 42-H ) :   0.9860 B( 34-C , 43-H ) :   0.9982 B( 34-C , 44-H ) :   0.9990 
B( 45-C , 46-C ) :   0.9684 B( 45-C , 49-C ) :   0.9789 B( 45-C , 50-H ) :   0.9905 
B( 45-C , 51-H ) :   0.9947 B( 46-C , 47-C ) :   0.9806 B( 46-C , 52-H ) :   0.9953 
B( 46-C , 53-H ) :   0.9925 B( 47-C , 48-C ) :   0.9721 B( 47-C , 54-H ) :   0.9938 
B( 47-C , 55-H ) :   0.9878 B( 48-C , 49-C ) :   0.9634 B( 48-C , 56-H ) :   0.9928 
B( 48-C , 57-H ) :   0.9827 B( 49-C , 58-H ) :   0.9941 B( 49-C , 59-H ) :   0.9892 
B( 60-C , 61-C ) :   0.9609 B( 60-C , 64-C ) :   0.9860 B( 60-C , 65-H ) :   0.9910 
B( 60-C , 66-H ) :   0.9905 B( 61-C , 62-C ) :   0.9553 B( 61-C , 67-H ) :   0.9805 
B( 61-C , 68-H ) :   1.0106 B( 62-C , 63-C ) :   0.9729 B( 62-C , 69-H ) :   0.9917 
B( 62-C , 70-H ) :   0.9843 B( 63-C , 64-C ) :   0.9763 B( 63-C , 71-H ) :   0.9914 
B( 63-C , 72-H ) :   0.9884 B( 64-C , 73-H ) :   0.9905 B( 64-C , 74-H ) :   0.9851 
B( 75-C , 76-C ) :   0.9691 B( 75-C , 79-C ) :   0.9534 B( 75-C , 80-H ) :   1.0026 
B( 75-C , 81-H ) :   0.9851 B( 76-C , 77-C ) :   0.9578 B( 76-C , 82-H ) :   0.9915 
B( 76-C , 83-H ) :   0.9890 B( 77-C , 78-C ) :   0.9869 B( 77-C , 84-H ) :   1.0043 
B( 77-C , 85-H ) :   0.9875 B( 78-C , 79-C ) :   0.9743 B( 78-C , 86-H ) :   0.9915 
B( 78-C , 87-H ) :   0.9844 B( 79-C , 88-H ) :   0.9817 B( 79-C , 89-H ) :   1.0056 


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

Total SCF time: 0 days 0 hours 3 min 56 sec 

Total time                  ....     236.202 sec
Sum of individual times     ....     232.215 sec  ( 98.3%)

Fock matrix formation       ....     218.572 sec  ( 92.5%)
  Split-RI-J                ....      20.796 sec  (  9.5% of F)
  Chain of spheres X        ....     196.879 sec  ( 90.1% of F)
Diagonalization             ....       2.190 sec  (  0.9%)
Density matrix formation    ....       0.316 sec  (  0.1%)
Population analysis         ....       0.551 sec  (  0.2%)
Initial guess               ....       2.013 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.681 sec  (  0.7%)
SOSCF solution              ....       1.977 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 291.9 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.123 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.853 sec)

-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------

Dimension of the orbital-basis         ... 1290
Dimension of the aux-basis             ... 3180
Transformation of internal MOs         ...    0- 119
Transformation of internal/external MOs...    0- 119 to  120-1289
Number Format for Storage              ... Double (8 Byte)
Integral mode                          ... Direct

First Phase: integral generation and transformation of MO indices
  Aux angular momentum 0               ... done (    1.852 sec)
  Aux angular momentum 1               ... done (    2.792 sec)
  Aux angular momentum 2               ... done (    2.874 sec)
  Aux angular momentum 3               ... done (    1.857 sec)
  Aux angular momentum 4               ... done (    0.856 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.469 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     0.768 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     6.553 sec

  Phase 2 completed in     7.878 sec
RI-Integral transformation completed in    18.356 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 =  1263.543 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.069116541 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                  ...    24099
Total number of batches                      ...      417
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4107.1 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6507e-01 (   9.9 sec)
     CP-SCF ITERATION   1:   3.4844e-02 (  10.0 sec)
     CP-SCF ITERATION   2:   7.8730e-03 (  10.1 sec)
     CP-SCF ITERATION   3:   1.5900e-03 (  10.2 sec)
     CP-SCF ITERATION   4:   4.8162e-04 (  10.2 sec)
     CP-SCF ITERATION   5:   8.7950e-05 (  10.1 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

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

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

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

Starting the three-index derivative integrals:

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

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

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

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


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

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

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

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

Total number of grid points                  ...   403460
Total number of batches                      ...     6351
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4483
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 :   -0.152810
   1 C :   -0.198842
   2 C :   -0.091810
   3 C :   -0.230912
   4 C :   -0.130579
   5 H :    0.074262
   6 H :    0.067421
   7 H :    0.109603
   8 H :    0.066172
   9 H :    0.075976
  10 H :    0.068740
  11 H :    0.082554
  12 H :    0.090980
  13 H :    0.099975
  14 H :    0.065640
  15 C :   -0.184202
  16 C :   -0.185962
  17 C :   -0.163585
  18 C :   -0.183236
  19 C :   -0.114151
  20 H :    0.085297
  21 H :    0.083772
  22 H :    0.095620
  23 H :    0.077260
  24 H :    0.087552
  25 H :    0.085944
  26 H :    0.102117
  27 H :    0.077069
  28 H :    0.035632
  29 H :    0.098370
  30 C :   -0.204298
  31 C :   -0.162807
  32 C :   -0.162453
  33 C :   -0.197499
  34 C :   -0.130084
  35 H :    0.084608
  36 H :    0.089189
  37 H :    0.098312
  38 H :    0.083792
  39 H :    0.096637
  40 H :    0.081963
  41 H :    0.084704
  42 H :    0.100212
  43 H :    0.086493
  44 H :    0.054064
  45 C :   -0.172385
  46 C :   -0.140348
  47 C :   -0.196641
  48 C :   -0.229248
  49 C :   -0.157332
  50 H :    0.075379
  51 H :    0.084632
  52 H :    0.091771
  53 H :    0.093122
  54 H :    0.089157
  55 H :    0.093677
  56 H :    0.096357
  57 H :    0.087298
  58 H :    0.089745
  59 H :    0.093534
  60 C :   -0.191680
  61 C :   -0.161930
  62 C :   -0.205880
  63 C :   -0.177767
  64 C :   -0.154463
  65 H :    0.090334
  66 H :    0.093595
  67 H :    0.107397
  68 H :    0.058309
  69 H :    0.081975
  70 H :    0.112022
  71 H :    0.085288
  72 H :    0.093614
  73 H :    0.083283
  74 H :    0.090307
  75 C :   -0.174363
  76 C :   -0.159893
  77 C :   -0.162334
  78 C :   -0.152705
  79 C :   -0.184118
  80 H :    0.082566
  81 H :    0.091249
  82 H :    0.079929
  83 H :    0.072053
  84 H :    0.083497
  85 H :    0.078433
  86 H :    0.071946
  87 H :    0.096541
  88 H :    0.108220
  89 H :    0.069156
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.260916
   1 C :   -0.242422
   2 C :   -0.232241
   3 C :   -0.254792
   4 C :   -0.242951
   5 H :    0.111781
   6 H :    0.120407
   7 H :    0.134032
   8 H :    0.125118
   9 H :    0.129319
  10 H :    0.122178
  11 H :    0.123386
  12 H :    0.118119
  13 H :    0.123958
  14 H :    0.120857
  15 C :   -0.252341
  16 C :   -0.243012
  17 C :   -0.229215
  18 C :   -0.241476
  19 C :   -0.249072
  20 H :    0.125164
  21 H :    0.123854
  22 H :    0.118449
  23 H :    0.116097
  24 H :    0.117532
  25 H :    0.117191
  26 H :    0.116184
  27 H :    0.125279
  28 H :    0.130824
  29 H :    0.124992
  30 C :   -0.250363
  31 C :   -0.242840
  32 C :   -0.256367
  33 C :   -0.262063
  34 C :   -0.244036
  35 H :    0.119819
  36 H :    0.123657
  37 H :    0.124495
  38 H :    0.124540
  39 H :    0.135351
  40 H :    0.127731
  41 H :    0.137369
  42 H :    0.123787
  43 H :    0.122405
  44 H :    0.109763
  45 C :   -0.272491
  46 C :   -0.228383
  47 C :   -0.232313
  48 C :   -0.237674
  49 C :   -0.249764
  50 H :    0.124467
  51 H :    0.127226
  52 H :    0.129133
  53 H :    0.119326
  54 H :    0.121654
  55 H :    0.115973
  56 H :    0.116005
  57 H :    0.122327
  58 H :    0.134491
  59 H :    0.121575
  60 C :   -0.230924
  61 C :   -0.245138
  62 C :   -0.241613
  63 C :   -0.245304
  64 C :   -0.257726
  65 H :    0.125300
  66 H :    0.117185
  67 H :    0.123261
  68 H :    0.119534
  69 H :    0.125722
  70 H :    0.112131
  71 H :    0.128563
  72 H :    0.117306
  73 H :    0.124249
  74 H :    0.126434
  75 C :   -0.218716
  76 C :   -0.253553
  77 C :   -0.272400
  78 C :   -0.261015
  79 C :   -0.242195
  80 H :    0.111943
  81 H :    0.121776
  82 H :    0.129034
  83 H :    0.123127
  84 H :    0.129319
  85 H :    0.130338
  86 H :    0.129467
  87 H :    0.131508
  88 H :    0.117224
  89 H :    0.124076

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.758625  s :     2.758625
      pz      :     0.996453  p :     3.002998
      px      :     1.005296
      py      :     1.001249
      dz2     :     0.064939  d :     0.449127
      dxz     :     0.092983
      dyz     :     0.121570
      dx2y2   :     0.074755
      dxy     :     0.094879
      f0      :     0.007477  f :     0.050165
      f+1     :     0.007851
      f-1     :     0.006043
      f+2     :     0.008512
      f-2     :     0.006410
      f+3     :     0.009617
      f-3     :     0.004255
  1 C s       :     2.773282  s :     2.773282
      pz      :     0.984428  p :     3.003945
      px      :     1.016106
      py      :     1.003411
      dz2     :     0.089590  d :     0.417912
      dxz     :     0.114659
      dyz     :     0.059500
      dx2y2   :     0.095106
      dxy     :     0.059058
      f0      :     0.006261  f :     0.047283
      f+1     :     0.007679
      f-1     :     0.007296
      f+2     :     0.005361
      f-2     :     0.007715
      f+3     :     0.007217
      f-3     :     0.005754
  2 C s       :     2.784643  s :     2.784643
      pz      :     0.994673  p :     2.998020
      px      :     0.999373
      py      :     1.003973
      dz2     :     0.079425  d :     0.405843
      dxz     :     0.067870
      dyz     :     0.096847
      dx2y2   :     0.064811
      dxy     :     0.096888
      f0      :     0.005654  f :     0.043735
      f+1     :     0.008508
      f-1     :     0.005024
      f+2     :     0.007174
      f-2     :     0.005060
      f+3     :     0.005574
      f-3     :     0.006741
  3 C s       :     2.770787  s :     2.770787
      pz      :     0.996117  p :     3.000803
      px      :     1.003412
      py      :     1.001274
      dz2     :     0.109415  d :     0.436389
      dxz     :     0.099786
      dyz     :     0.044149
      dx2y2   :     0.099801
      dxy     :     0.083239
      f0      :     0.005826  f :     0.046813
      f+1     :     0.009198
      f-1     :     0.004747
      f+2     :     0.005078
      f-2     :     0.008356
      f+3     :     0.007615
      f-3     :     0.005993
  4 C s       :     2.766764  s :     2.766764
      pz      :     0.998022  p :     2.999839
      px      :     0.996872
      py      :     1.004945
      dz2     :     0.094516  d :     0.429300
      dxz     :     0.108152
      dyz     :     0.080601
      dx2y2   :     0.040237
      dxy     :     0.105794
      f0      :     0.010136  f :     0.047049
      f+1     :     0.007486
      f-1     :     0.004343
      f+2     :     0.007742
      f-2     :     0.008563
      f+3     :     0.005289
      f-3     :     0.003490
  5 H s       :     0.819447  s :     0.819447
      pz      :     0.018137  p :     0.068771
      px      :     0.022636
      py      :     0.027999
  6 H s       :     0.814473  s :     0.814473
      pz      :     0.024264  p :     0.065120
      px      :     0.014870
      py      :     0.025987
  7 H s       :     0.801232  s :     0.801232
      pz      :     0.028090  p :     0.064736
      px      :     0.022529
      py      :     0.014117
  8 H s       :     0.809754  s :     0.809754
      pz      :     0.012871  p :     0.065128
      px      :     0.016867
      py      :     0.035389
  9 H s       :     0.811407  s :     0.811407
      pz      :     0.011719  p :     0.059274
      px      :     0.026545
      py      :     0.021010
 10 H s       :     0.815028  s :     0.815028
      pz      :     0.023076  p :     0.062794
      px      :     0.013786
      py      :     0.025932
 11 H s       :     0.817787  s :     0.817787
      pz      :     0.013197  p :     0.058827
      px      :     0.013055
      py      :     0.032574
 12 H s       :     0.814407  s :     0.814407
      pz      :     0.033540  p :     0.067474
      px      :     0.017569
      py      :     0.016365
 13 H s       :     0.814979  s :     0.814979
      pz      :     0.014840  p :     0.061064
      px      :     0.019404
      py      :     0.026819
 14 H s       :     0.809858  s :     0.809858
      pz      :     0.020177  p :     0.069285
      px      :     0.023641
      py      :     0.025467
 15 C s       :     2.777108  s :     2.777108
      pz      :     0.995637  p :     2.990989
      px      :     1.001007
      py      :     0.994345
      dz2     :     0.124134  d :     0.437000
      dxz     :     0.085401
      dyz     :     0.088828
      dx2y2   :     0.094596
      dxy     :     0.044041
      f0      :     0.006784  f :     0.047245
      f+1     :     0.009375
      f-1     :     0.009888
      f+2     :     0.006041
      f-2     :     0.006787
      f+3     :     0.002962
      f-3     :     0.005408
 16 C s       :     2.772736  s :     2.772736
      pz      :     0.991903  p :     3.012524
      px      :     1.010139
      py      :     1.010482
      dz2     :     0.079850  d :     0.412402
      dxz     :     0.103584
      dyz     :     0.084253
      dx2y2   :     0.078913
      dxy     :     0.065800
      f0      :     0.010325  f :     0.045351
      f+1     :     0.005871
      f-1     :     0.006578
      f+2     :     0.006268
      f-2     :     0.005397
      f+3     :     0.006441
      f-3     :     0.004470
 17 C s       :     2.776084  s :     2.776084
      pz      :     0.985295  p :     2.998737
      px      :     1.007802
      py      :     1.005639
      dz2     :     0.082951  d :     0.410035
      dxz     :     0.072609
      dyz     :     0.105800
      dx2y2   :     0.072767
      dxy     :     0.075907
      f0      :     0.008432  f :     0.044359
      f+1     :     0.007576
      f-1     :     0.005594
      f+2     :     0.005399
      f-2     :     0.006031
      f+3     :     0.004396
      f-3     :     0.006932
 18 C s       :     2.772900  s :     2.772900
      pz      :     0.988702  p :     3.005205
      px      :     1.011925
      py      :     1.004578
      dz2     :     0.120230  d :     0.417796
      dxz     :     0.063324
      dyz     :     0.085004
      dx2y2   :     0.097499
      dxy     :     0.051739
      f0      :     0.006238  f :     0.045575
      f+1     :     0.008321
      f-1     :     0.010233
      f+2     :     0.005372
      f-2     :     0.005835
      f+3     :     0.006502
      f-3     :     0.003073
 19 C s       :     2.775319  s :     2.775319
      pz      :     0.995051  p :     3.002449
      px      :     1.000343
      py      :     1.007055
      dz2     :     0.059331  d :     0.423560
      dxz     :     0.111836
      dyz     :     0.096617
      dx2y2   :     0.063971
      dxy     :     0.091805
      f0      :     0.006966  f :     0.047744
      f+1     :     0.006571
      f-1     :     0.008219
      f+2     :     0.006955
      f-2     :     0.007176
      f+3     :     0.004281
      f-3     :     0.007575
 20 H s       :     0.814867  s :     0.814867
      pz      :     0.013677  p :     0.059970
      px      :     0.012600
      py      :     0.033693
 21 H s       :     0.812738  s :     0.812738
      pz      :     0.013992  p :     0.063408
      px      :     0.033462
      py      :     0.015954
 22 H s       :     0.817018  s :     0.817018
      pz      :     0.021192  p :     0.064532
      px      :     0.028744
      py      :     0.014596
 23 H s       :     0.813819  s :     0.813819
      pz      :     0.018668  p :     0.070085
      px      :     0.019042
      py      :     0.032374
 24 H s       :     0.816063  s :     0.816063
      pz      :     0.024075  p :     0.066405
      px      :     0.015354
      py      :     0.026976
 25 H s       :     0.813713  s :     0.813713
      pz      :     0.016734  p :     0.069096
      px      :     0.032644
      py      :     0.019719
 26 H s       :     0.817455  s :     0.817455
      pz      :     0.013819  p :     0.066361
      px      :     0.016749
      py      :     0.035793
 27 H s       :     0.807198  s :     0.807198
      pz      :     0.016259  p :     0.067522
      px      :     0.036732
      py      :     0.014531
 28 H s       :     0.807155  s :     0.807155
      pz      :     0.021320  p :     0.062021
      px      :     0.023823
      py      :     0.016879
 29 H s       :     0.813762  s :     0.813762
      pz      :     0.017911  p :     0.061246
      px      :     0.023907
      py      :     0.019428
 30 C s       :     2.771967  s :     2.771967
      pz      :     0.998573  p :     2.994265
      px      :     0.996435
      py      :     0.999257
      dz2     :     0.108156  d :     0.435566
      dxz     :     0.038934
      dyz     :     0.095243
      dx2y2   :     0.113332
      dxy     :     0.079901
      f0      :     0.004558  f :     0.048565
      f+1     :     0.005618
      f-1     :     0.008296
      f+2     :     0.005709
      f-2     :     0.009624
      f+3     :     0.008200
      f-3     :     0.006560
 31 C s       :     2.763392  s :     2.763392
      pz      :     0.996776  p :     3.003874
      px      :     1.010308
      py      :     0.996789
      dz2     :     0.086412  d :     0.427554
      dxz     :     0.091342
      dyz     :     0.083204
      dx2y2   :     0.063697
      dxy     :     0.102898
      f0      :     0.005813  f :     0.048020
      f+1     :     0.006892
      f-1     :     0.008410
      f+2     :     0.007533
      f-2     :     0.006235
      f+3     :     0.006481
      f-3     :     0.006656
 32 C s       :     2.763710  s :     2.763710
      pz      :     0.988814  p :     2.997740
      px      :     0.991616
      py      :     1.017310
      dz2     :     0.093484  d :     0.444038
      dxz     :     0.056964
      dyz     :     0.112944
      dx2y2   :     0.106841
      dxy     :     0.073806
      f0      :     0.006665  f :     0.050878
      f+1     :     0.006134
      f-1     :     0.008706
      f+2     :     0.007737
      f-2     :     0.006182
      f+3     :     0.009704
      f-3     :     0.005750
 33 C s       :     2.766552  s :     2.766552
      pz      :     0.998617  p :     2.996788
      px      :     0.988730
      py      :     1.009440
      dz2     :     0.076709  d :     0.448322
      dxz     :     0.080419
      dyz     :     0.092395
      dx2y2   :     0.083757
      dxy     :     0.115041
      f0      :     0.004779  f :     0.050402
      f+1     :     0.007365
      f-1     :     0.006365
      f+2     :     0.011378
      f-2     :     0.005225
      f+3     :     0.006808
      f-3     :     0.008482
 34 C s       :     2.769931  s :     2.769931
      pz      :     1.001252  p :     2.998843
      px      :     1.002214
      py      :     0.995378
      dz2     :     0.077431  d :     0.428033
      dxz     :     0.083068
      dyz     :     0.105017
      dx2y2   :     0.069238
      dxy     :     0.093279
      f0      :     0.009468  f :     0.047228
      f+1     :     0.003910
      f-1     :     0.007064
      f+2     :     0.007017
      f-2     :     0.007312
      f+3     :     0.005618
      f-3     :     0.006839
 35 H s       :     0.815446  s :     0.815446
      pz      :     0.033638  p :     0.064735
      px      :     0.015613
      py      :     0.015484
 36 H s       :     0.817607  s :     0.817607
      pz      :     0.012225  p :     0.058736
      px      :     0.034548
      py      :     0.011963
 37 H s       :     0.813135  s :     0.813135
      pz      :     0.013650  p :     0.062370
      px      :     0.022561
      py      :     0.026159
 38 H s       :     0.806972  s :     0.806972
      pz      :     0.029904  p :     0.068488
      px      :     0.021446
      py      :     0.017138
 39 H s       :     0.806246  s :     0.806246
      pz      :     0.028989  p :     0.058404
      px      :     0.013042
      py      :     0.016373
 40 H s       :     0.811025  s :     0.811025
      pz      :     0.013395  p :     0.061244
      px      :     0.034309
      py      :     0.013540
 41 H s       :     0.801196  s :     0.801196
      pz      :     0.026442  p :     0.061434
      px      :     0.022001
      py      :     0.012991
 42 H s       :     0.814695  s :     0.814695
      pz      :     0.013864  p :     0.061518
      px      :     0.028567
      py      :     0.019087
 43 H s       :     0.814702  s :     0.814702
      pz      :     0.016408  p :     0.062893
      px      :     0.029659
      py      :     0.016826
 44 H s       :     0.820886  s :     0.820886
      pz      :     0.023191  p :     0.069351
      px      :     0.019437
      py      :     0.026723
 45 C s       :     2.759147  s :     2.759147
      pz      :     0.982101  p :     3.011246
      px      :     1.011532
      py      :     1.017613
      dz2     :     0.089272  d :     0.453226
      dxz     :     0.081860
      dyz     :     0.122564
      dx2y2   :     0.099179
      dxy     :     0.060351
      f0      :     0.009592  f :     0.048872
      f+1     :     0.007260
      f-1     :     0.007104
      f+2     :     0.006316
      f-2     :     0.005672
      f+3     :     0.005425
      f-3     :     0.007502
 46 C s       :     2.779795  s :     2.779795
      pz      :     0.991761  p :     2.996122
      px      :     0.998050
      py      :     1.006311
      dz2     :     0.097057  d :     0.408475
      dxz     :     0.104459
      dyz     :     0.070165
      dx2y2   :     0.088157
      dxy     :     0.048638
      f0      :     0.006912  f :     0.043990
      f+1     :     0.007346
      f-1     :     0.008502
      f+2     :     0.004903
      f-2     :     0.007388
      f+3     :     0.003103
      f-3     :     0.005837
 47 C s       :     2.780314  s :     2.780314
      pz      :     0.997314  p :     3.009085
      px      :     1.003605
      py      :     1.008167
      dz2     :     0.061786  d :     0.399339
      dxz     :     0.085378
      dyz     :     0.100193
      dx2y2   :     0.059052
      dxy     :     0.092931
      f0      :     0.005841  f :     0.043575
      f+1     :     0.006994
      f-1     :     0.006464
      f+2     :     0.006324
      f-2     :     0.006280
      f+3     :     0.007183
      f-3     :     0.004490
 48 C s       :     2.795595  s :     2.795595
      pz      :     0.994346  p :     3.003817
      px      :     0.988441
      py      :     1.021031
      dz2     :     0.081193  d :     0.397548
      dxz     :     0.094809
      dyz     :     0.078063
      dx2y2   :     0.081812
      dxy     :     0.061672
      f0      :     0.008039  f :     0.040714
      f+1     :     0.006232
      f-1     :     0.004008
      f+2     :     0.007068
      f-2     :     0.006856
      f+3     :     0.003744
      f-3     :     0.004767
 49 C s       :     2.780951  s :     2.780951
      pz      :     0.985143  p :     2.989550
      px      :     0.997068
      py      :     1.007339
      dz2     :     0.099197  d :     0.433661
      dxz     :     0.084182
      dyz     :     0.060790
      dx2y2   :     0.078626
      dxy     :     0.110866
      f0      :     0.006059  f :     0.045602
      f+1     :     0.006842
      f-1     :     0.005328
      f+2     :     0.005218
      f-2     :     0.007087
      f+3     :     0.007011
      f-3     :     0.008056
 50 H s       :     0.810766  s :     0.810766
      pz      :     0.023461  p :     0.064767
      px      :     0.016443
      py      :     0.024862
 51 H s       :     0.807295  s :     0.807295
      pz      :     0.016704  p :     0.065479
      px      :     0.032865
      py      :     0.015910
 52 H s       :     0.809049  s :     0.809049
      pz      :     0.017335  p :     0.061818
      px      :     0.028106
      py      :     0.016376
 53 H s       :     0.815707  s :     0.815707
      pz      :     0.013693  p :     0.064967
      px      :     0.013849
      py      :     0.037424
 54 H s       :     0.812258  s :     0.812258
      pz      :     0.025596  p :     0.066089
      px      :     0.016766
      py      :     0.023727
 55 H s       :     0.815562  s :     0.815562
      pz      :     0.017529  p :     0.068465
      px      :     0.025833
      py      :     0.025103
 56 H s       :     0.816478  s :     0.816478
      pz      :     0.018540  p :     0.067517
      px      :     0.015542
      py      :     0.033435
 57 H s       :     0.819914  s :     0.819914
      pz      :     0.013068  p :     0.057759
      px      :     0.030508
      py      :     0.014183
 58 H s       :     0.810958  s :     0.810958
      pz      :     0.011413  p :     0.054551
      px      :     0.019225
      py      :     0.023913
 59 H s       :     0.815244  s :     0.815244
      pz      :     0.033287  p :     0.063180
      px      :     0.016139
      py      :     0.013755
 60 C s       :     2.786114  s :     2.786114
      pz      :     1.004376  p :     2.994996
      px      :     1.005313
      py      :     0.985308
      dz2     :     0.048812  d :     0.406733
      dxz     :     0.088214
      dyz     :     0.103004
      dx2y2   :     0.098150
      dxy     :     0.068552
      f0      :     0.005360  f :     0.043080
      f+1     :     0.004978
      f-1     :     0.006507
      f+2     :     0.006678
      f-2     :     0.005350
      f+3     :     0.006949
      f-3     :     0.007257
 61 C s       :     2.776875  s :     2.776875
      pz      :     1.013695  p :     3.008885
      px      :     1.002082
      py      :     0.993108
      dz2     :     0.091521  d :     0.413648
      dxz     :     0.052323
      dyz     :     0.082137
      dx2y2   :     0.107384
      dxy     :     0.080283
      f0      :     0.004005  f :     0.045730
      f+1     :     0.006691
      f-1     :     0.006606
      f+2     :     0.005740
      f-2     :     0.008619
      f+3     :     0.006685
      f-3     :     0.007382
 62 C s       :     2.773546  s :     2.773546
      pz      :     0.998289  p :     3.006571
      px      :     1.011645
      py      :     0.996638
      dz2     :     0.076195  d :     0.416516
      dxz     :     0.090732
      dyz     :     0.090808
      dx2y2   :     0.052474
      dxy     :     0.106307
      f0      :     0.007138  f :     0.044980
      f+1     :     0.004767
      f-1     :     0.008476
      f+2     :     0.005451
      f-2     :     0.006676
      f+3     :     0.006552
      f-3     :     0.005921
 63 C s       :     2.770784  s :     2.770784
      pz      :     0.980164  p :     2.997499
      px      :     1.009324
      py      :     1.008011
      dz2     :     0.089360  d :     0.430850
      dxz     :     0.088647
      dyz     :     0.089439
      dx2y2   :     0.078122
      dxy     :     0.085281
      f0      :     0.007082  f :     0.046172
      f+1     :     0.006397
      f-1     :     0.006557
      f+2     :     0.008359
      f-2     :     0.004442
      f+3     :     0.006602
      f-3     :     0.006734
 64 C s       :     2.772154  s :     2.772154
      pz      :     0.997412  p :     2.995666
      px      :     0.990218
      py      :     1.008036
      dz2     :     0.058227  d :     0.442222
      dxz     :     0.083123
      dyz     :     0.107749
      dx2y2   :     0.109820
      dxy     :     0.083303
      f0      :     0.004557  f :     0.047684
      f+1     :     0.004610
      f-1     :     0.007970
      f+2     :     0.008320
      f-2     :     0.004803
      f+3     :     0.010312
      f-3     :     0.007111
 65 H s       :     0.815737  s :     0.815737
      pz      :     0.022562  p :     0.058963
      px      :     0.012163
      py      :     0.024238
 66 H s       :     0.813462  s :     0.813462
      pz      :     0.021069  p :     0.069353
      px      :     0.031761
      py      :     0.016522
 67 H s       :     0.817376  s :     0.817376
      pz      :     0.013074  p :     0.059364
      px      :     0.034040
      py      :     0.012250
 68 H s       :     0.808911  s :     0.808911
      pz      :     0.033460  p :     0.071554
      px      :     0.019819
      py      :     0.018276
 69 H s       :     0.811983  s :     0.811983
      pz      :     0.015869  p :     0.062295
      px      :     0.022556
      py      :     0.023870
 70 H s       :     0.818338  s :     0.818338
      pz      :     0.024894  p :     0.069530
      px      :     0.023930
      py      :     0.020707
 71 H s       :     0.809561  s :     0.809561
      pz      :     0.029108  p :     0.061875
      px      :     0.019516
      py      :     0.013251
 72 H s       :     0.815382  s :     0.815382
      pz      :     0.016218  p :     0.067311
      px      :     0.033321
      py      :     0.017772
 73 H s       :     0.812740  s :     0.812740
      pz      :     0.030227  p :     0.063011
      px      :     0.013038
      py      :     0.019746
 74 H s       :     0.813574  s :     0.813574
      pz      :     0.017874  p :     0.059991
      px      :     0.028875
      py      :     0.013242
 75 C s       :     2.783271  s :     2.783271
      pz      :     1.016036  p :     2.997820
      px      :     0.999162
      py      :     0.982621
      dz2     :     0.094820  d :     0.394911
      dxz     :     0.048052
      dyz     :     0.068225
      dx2y2   :     0.095556
      dxy     :     0.088259
      f0      :     0.006441  f :     0.042715
      f+1     :     0.004674
      f-1     :     0.003835
      f+2     :     0.008642
      f-2     :     0.005340
      f+3     :     0.006930
      f-3     :     0.006853
 76 C s       :     2.768847  s :     2.768847
      pz      :     1.001174  p :     2.998712
      px      :     0.992408
      py      :     1.005129
      dz2     :     0.061784  d :     0.435867
      dxz     :     0.099237
      dyz     :     0.110763
      dx2y2   :     0.081932
      dxy     :     0.082151
      f0      :     0.007095  f :     0.050127
      f+1     :     0.005007
      f-1     :     0.009050
      f+2     :     0.007332
      f-2     :     0.007466
      f+3     :     0.006030
      f-3     :     0.008147
 77 C s       :     2.752839  s :     2.752839
      pz      :     0.997083  p :     2.985433
      px      :     0.980928
      py      :     1.007422
      dz2     :     0.102570  d :     0.479513
      dxz     :     0.069621
      dyz     :     0.107177
      dx2y2   :     0.123487
      dxy     :     0.076658
      f0      :     0.004248  f :     0.054615
      f+1     :     0.006274
      f-1     :     0.011212
      f+2     :     0.007306
      f-2     :     0.009919
      f+3     :     0.009611
      f-3     :     0.006045
 78 C s       :     2.753164  s :     2.753164
      pz      :     1.002770  p :     2.995670
      px      :     0.999717
      py      :     0.993183
      dz2     :     0.067051  d :     0.459484
      dxz     :     0.092831
      dyz     :     0.113450
      dx2y2   :     0.083161
      dxy     :     0.102990
      f0      :     0.006107  f :     0.052697
      f+1     :     0.007460
      f-1     :     0.008060
      f+2     :     0.006764
      f-2     :     0.008689
      f+3     :     0.006446
      f-3     :     0.009172
 79 C s       :     2.766818  s :     2.766818
      pz      :     1.008658  p :     3.003284
      px      :     1.015196
      py      :     0.979431
      dz2     :     0.099291  d :     0.423382
      dxz     :     0.058243
      dyz     :     0.080197
      dx2y2   :     0.095681
      dxy     :     0.089969
      f0      :     0.005096  f :     0.048711
      f+1     :     0.007627
      f-1     :     0.007031
      f+2     :     0.007711
      f-2     :     0.005624
      f+3     :     0.007079
      f-3     :     0.008542
 80 H s       :     0.814843  s :     0.814843
      pz      :     0.039590  p :     0.073214
      px      :     0.016439
      py      :     0.017185
 81 H s       :     0.815348  s :     0.815348
      pz      :     0.014889  p :     0.062876
      px      :     0.031849
      py      :     0.016138
 82 H s       :     0.807600  s :     0.807600
      pz      :     0.024086  p :     0.063366
      px      :     0.015077
      py      :     0.024204
 83 H s       :     0.815452  s :     0.815452
      pz      :     0.019225  p :     0.061421
      px      :     0.026766
      py      :     0.015430
 84 H s       :     0.806408  s :     0.806408
      pz      :     0.030607  p :     0.064272
      px      :     0.018630
      py      :     0.015035
 85 H s       :     0.811188  s :     0.811188
      pz      :     0.012777  p :     0.058474
      px      :     0.033443
      py      :     0.012254
 86 H s       :     0.803357  s :     0.803357
      pz      :     0.027852  p :     0.067176
      px      :     0.018184
      py      :     0.021140
 87 H s       :     0.810213  s :     0.810213
      pz      :     0.017321  p :     0.058279
      px      :     0.023634
      py      :     0.017324
 88 H s       :     0.817087  s :     0.817087
      pz      :     0.014801  p :     0.065689
      px      :     0.032538
      py      :     0.018351
 89 H s       :     0.808987  s :     0.808987
      pz      :     0.033078  p :     0.066937
      px      :     0.016295
      py      :     0.017565


                      *****************************
                      * 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      6.1528     6.0000    -0.1528     4.0020     3.6805     0.3215
  1 C      6.1988     6.0000    -0.1988     4.0061     3.6804     0.3258
  2 C      6.0918     6.0000    -0.0918     4.0066     3.6833     0.3233
  3 C      6.2309     6.0000    -0.2309     4.0296     3.7029     0.3267
  4 C      6.1306     6.0000    -0.1306     3.9956     3.6771     0.3185
  5 H      0.9257     1.0000     0.0743     0.9846     0.9329     0.0517
  6 H      0.9326     1.0000     0.0674     0.9972     0.9444     0.0528
  7 H      0.8904     1.0000     0.1096     0.9746     0.9234     0.0512
  8 H      0.9338     1.0000     0.0662     1.0035     0.9490     0.0545
  9 H      0.9240     1.0000     0.0760     1.0024     0.9478     0.0547
 10 H      0.9313     1.0000     0.0687     1.0008     0.9469     0.0539
 11 H      0.9174     1.0000     0.0826     0.9851     0.9298     0.0553
 12 H      0.9090     1.0000     0.0910     0.9812     0.9297     0.0515
 13 H      0.9000     1.0000     0.1000     0.9853     0.9335     0.0518
 14 H      0.9344     1.0000     0.0656     0.9909     0.9376     0.0534
 15 C      6.1842     6.0000    -0.1842     3.9811     3.6579     0.3232
 16 C      6.1860     6.0000    -0.1860     4.0013     3.6808     0.3205
 17 C      6.1636     6.0000    -0.1636     3.9886     3.6697     0.3189
 18 C      6.1832     6.0000    -0.1832     4.0133     3.6910     0.3223
 19 C      6.1142     6.0000    -0.1142     3.9883     3.6701     0.3182
 20 H      0.9147     1.0000     0.0853     0.9840     0.9304     0.0536
 21 H      0.9162     1.0000     0.0838     0.9810     0.9273     0.0537
 22 H      0.9044     1.0000     0.0956     0.9840     0.9329     0.0511
 23 H      0.9227     1.0000     0.0773     0.9893     0.9383     0.0510
 24 H      0.9124     1.0000     0.0876     0.9907     0.9396     0.0511
 25 H      0.9141     1.0000     0.0859     0.9856     0.9353     0.0503
 26 H      0.8979     1.0000     0.1021     0.9805     0.9294     0.0511
 27 H      0.9229     1.0000     0.0771     0.9914     0.9393     0.0521
 28 H      0.9644     1.0000     0.0356     1.0168     0.9605     0.0563
 29 H      0.9016     1.0000     0.0984     0.9806     0.9292     0.0515
 30 C      6.2043     6.0000    -0.2043     3.9846     3.6610     0.3236
 31 C      6.1628     6.0000    -0.1628     4.0111     3.6945     0.3167
 32 C      6.1625     6.0000    -0.1625     4.0070     3.6907     0.3163
 33 C      6.1975     6.0000    -0.1975     3.9891     3.6664     0.3227
 34 C      6.1301     6.0000    -0.1301     3.9530     3.6339     0.3191
 35 H      0.9154     1.0000     0.0846     0.9822     0.9299     0.0524
 36 H      0.9108     1.0000     0.0892     0.9826     0.9292     0.0534
 37 H      0.9017     1.0000     0.0983     0.9825     0.9315     0.0510
 38 H      0.9162     1.0000     0.0838     0.9859     0.9347     0.0513
 39 H      0.9034     1.0000     0.0966     0.9800     0.9272     0.0527
 40 H      0.9180     1.0000     0.0820     0.9877     0.9347     0.0531
 41 H      0.9153     1.0000     0.0847     0.9797     0.9251     0.0546
 42 H      0.8998     1.0000     0.1002     0.9809     0.9289     0.0519
 43 H      0.9135     1.0000     0.0865     0.9840     0.9318     0.0522
 44 H      0.9459     1.0000     0.0541     1.0058     0.9525     0.0533
 45 C      6.1724     6.0000    -0.1724     4.0013     3.6793     0.3220
 46 C      6.1403     6.0000    -0.1403     4.0245     3.7019     0.3226
 47 C      6.1966     6.0000    -0.1966     4.0240     3.6995     0.3245
 48 C      6.2292     6.0000    -0.2292     3.9966     3.6599     0.3367
 49 C      6.1573     6.0000    -0.1573     4.0094     3.6828     0.3265
 50 H      0.9246     1.0000     0.0754     0.9908     0.9362     0.0546
 51 H      0.9154     1.0000     0.0846     0.9851     0.9324     0.0527
 52 H      0.9082     1.0000     0.0918     0.9841     0.9318     0.0523
 53 H      0.9069     1.0000     0.0931     0.9890     0.9372     0.0518
 54 H      0.9108     1.0000     0.0892     0.9856     0.9346     0.0510
 55 H      0.9063     1.0000     0.0937     0.9869     0.9358     0.0511
 56 H      0.9036     1.0000     0.0964     0.9800     0.9279     0.0520
 57 H      0.9127     1.0000     0.0873     0.9826     0.9257     0.0569
 58 H      0.9103     1.0000     0.0897     0.9801     0.9240     0.0561
 59 H      0.9065     1.0000     0.0935     0.9882     0.9359     0.0523
 60 C      6.1917     6.0000    -0.1917     4.0288     3.7029     0.3259
 61 C      6.1619     6.0000    -0.1619     3.9639     3.6394     0.3245
 62 C      6.2059     6.0000    -0.2059     4.0065     3.6797     0.3268
 63 C      6.1778     6.0000    -0.1778     4.0094     3.6876     0.3218
 64 C      6.1545     6.0000    -0.1545     4.0038     3.6853     0.3185
 65 H      0.9097     1.0000     0.0903     0.9835     0.9301     0.0534
 66 H      0.9064     1.0000     0.0936     0.9853     0.9349     0.0504
 67 H      0.8926     1.0000     0.1074     0.9791     0.9270     0.0522
 68 H      0.9417     1.0000     0.0583     1.0063     0.9523     0.0540
 69 H      0.9180     1.0000     0.0820     0.9841     0.9306     0.0535
 70 H      0.8880     1.0000     0.1120     0.9686     0.9198     0.0488
 71 H      0.9147     1.0000     0.0853     0.9829     0.9297     0.0532
 72 H      0.9064     1.0000     0.0936     0.9890     0.9385     0.0506
 73 H      0.9167     1.0000     0.0833     0.9875     0.9352     0.0524
 74 H      0.9097     1.0000     0.0903     0.9830     0.9304     0.0527
 75 C      6.1744     6.0000    -0.1744     3.9916     3.6648     0.3268
 76 C      6.1599     6.0000    -0.1599     3.9768     3.6572     0.3196
 77 C      6.1623     6.0000    -0.1623     4.0103     3.6963     0.3140
 78 C      6.1527     6.0000    -0.1527     4.0216     3.7103     0.3113
 79 C      6.1841     6.0000    -0.1841     3.9958     3.6746     0.3212
 80 H      0.9174     1.0000     0.0826     0.9988     0.9480     0.0508
 81 H      0.9088     1.0000     0.0912     0.9869     0.9344     0.0524
 82 H      0.9201     1.0000     0.0799     0.9914     0.9389     0.0525
 83 H      0.9279     1.0000     0.0721     0.9894     0.9356     0.0538
 84 H      0.9165     1.0000     0.0835     0.9811     0.9297     0.0514
 85 H      0.9216     1.0000     0.0784     0.9874     0.9335     0.0539
 86 H      0.9281     1.0000     0.0719     0.9948     0.9433     0.0514
 87 H      0.9035     1.0000     0.0965     0.9776     0.9252     0.0524
 88 H      0.8918     1.0000     0.1082     0.9779     0.9284     0.0496
 89 H      0.9308     1.0000     0.0692     0.9876     0.9345     0.0530

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9004 B(  0-C ,  4-C ) :   0.9092 B(  0-C ,  5-H ) :   0.9572 
B(  0-C ,  6-H ) :   0.9487 B(  1-C ,  2-C ) :   0.9057 B(  1-C ,  7-H ) :   0.9467 
B(  1-C ,  8-H ) :   0.9499 B(  2-C ,  3-C ) :   0.9101 B(  2-C ,  9-H ) :   0.9488 
B(  2-C , 10-H ) :   0.9590 B(  3-C ,  4-C ) :   0.9022 B(  3-C , 11-H ) :   0.9498 
B(  3-C , 12-H ) :   0.9561 B(  4-C , 13-H ) :   0.9443 B(  4-C , 14-H ) :   0.9614 
B( 15-C , 16-C ) :   0.8979 B( 15-C , 19-C ) :   0.9006 B( 15-C , 20-H ) :   0.9471 
B( 15-C , 21-H ) :   0.9549 B( 16-C , 17-C ) :   0.9038 B( 16-C , 22-H ) :   0.9465 
B( 16-C , 23-H ) :   0.9594 B( 17-C , 18-C ) :   0.8971 B( 17-C , 24-H ) :   0.9475 
B( 17-C , 25-H ) :   0.9597 B( 18-C , 19-C ) :   0.9151 B( 18-C , 26-H ) :   0.9449 
B( 18-C , 27-H ) :   0.9612 B( 19-C , 28-H ) :   0.9510 B( 19-C , 29-H ) :   0.9399 
B( 30-C , 31-C ) :   0.8967 B( 30-C , 34-C ) :   0.8888 B( 30-C , 35-H ) :   0.9599 
B( 30-C , 36-H ) :   0.9453 B( 31-C , 32-C ) :   0.9163 B( 31-C , 37-H ) :   0.9429 
B( 31-C , 38-H ) :   0.9582 B( 32-C , 33-C ) :   0.9099 B( 32-C , 39-H ) :   0.9447 
B( 32-C , 40-H ) :   0.9483 B( 33-C , 34-C ) :   0.8857 B( 33-C , 41-H ) :   0.9530 
B( 33-C , 42-H ) :   0.9446 B( 34-C , 43-H ) :   0.9562 B( 34-C , 44-H ) :   0.9586 
B( 45-C , 46-C ) :   0.9063 B( 45-C , 49-C ) :   0.9197 B( 45-C , 50-H ) :   0.9473 
B( 45-C , 51-H ) :   0.9525 B( 46-C , 47-C ) :   0.9156 B( 46-C , 52-H ) :   0.9532 
B( 46-C , 53-H ) :   0.9511 B( 47-C , 48-C ) :   0.9067 B( 47-C , 54-H ) :   0.9530 
B( 47-C , 55-H ) :   0.9475 B( 48-C , 49-C ) :   0.8985 B( 48-C , 56-H ) :   0.9511 
B( 48-C , 57-H ) :   0.9376 B( 49-C , 58-H ) :   0.9487 B( 49-C , 59-H ) :   0.9473 
B( 60-C , 61-C ) :   0.8944 B( 60-C , 64-C ) :   0.9229 B( 60-C , 65-H ) :   0.9481 
B( 60-C , 66-H ) :   0.9508 B( 61-C , 62-C ) :   0.8934 B( 61-C , 67-H ) :   0.9388 
B( 61-C , 68-H ) :   0.9685 B( 62-C , 63-C ) :   0.9088 B( 62-C , 69-H ) :   0.9489 
B( 62-C , 70-H ) :   0.9450 B( 63-C , 64-C ) :   0.9158 B( 63-C , 71-H ) :   0.9490 
B( 63-C , 72-H ) :   0.9486 B( 64-C , 73-H ) :   0.9492 B( 64-C , 74-H ) :   0.9434 
B( 75-C , 76-C ) :   0.9045 B( 75-C , 79-C ) :   0.8868 B( 75-C , 80-H ) :   0.9625 
B( 75-C , 81-H ) :   0.9435 B( 76-C , 77-C ) :   0.8985 B( 76-C , 82-H ) :   0.9497 
B( 76-C , 83-H ) :   0.9468 B( 77-C , 78-C ) :   0.9271 B( 77-C , 84-H ) :   0.9635 
B( 77-C , 85-H ) :   0.9449 B( 78-C , 79-C ) :   0.9146 B( 78-C , 86-H ) :   0.9513 
B( 78-C , 87-H ) :   0.9428 B( 79-C , 88-H ) :   0.9425 B( 79-C , 89-H ) :   0.9634 



                *******************************************
                * 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 :   -0.212491
   1 C :   -0.233744
   2 C :   -0.164473
   3 C :   -0.272194
   4 C :   -0.179369
   5 H :    0.099964
   6 H :    0.095447
   7 H :    0.130991
   8 H :    0.089916
   9 H :    0.103667
  10 H :    0.099977
  11 H :    0.108930
  12 H :    0.116130
  13 H :    0.119555
  14 H :    0.092862
  15 C :   -0.224685
  16 C :   -0.236605
  17 C :   -0.215257
  18 C :   -0.232137
  19 C :   -0.178444
  20 H :    0.109526
  21 H :    0.107732
  22 H :    0.119470
  23 H :    0.104695
  24 H :    0.112415
  25 H :    0.111584
  26 H :    0.124264
  27 H :    0.103026
  28 H :    0.071919
  29 H :    0.119804
  30 C :   -0.247283
  31 C :   -0.216399
  32 C :   -0.209957
  33 C :   -0.235078
  34 C :   -0.199358
  35 H :    0.111013
  36 H :    0.112616
  37 H :    0.119555
  38 H :    0.111141
  39 H :    0.117847
  40 H :    0.106052
  41 H :    0.108027
  42 H :    0.122683
  43 H :    0.111917
  44 H :    0.090362
  45 C :   -0.222776
  46 C :   -0.189607
  47 C :   -0.244744
  48 C :   -0.265536
  49 C :   -0.210622
  50 H :    0.101990
  51 H :    0.110735
  52 H :    0.112420
  53 H :    0.115347
  54 H :    0.113501
  55 H :    0.116565
  56 H :    0.119411
  57 H :    0.110379
  58 H :    0.113210
  59 H :    0.118889
  60 C :   -0.232227
  61 C :   -0.213352
  62 C :   -0.248489
  63 C :   -0.225203
  64 C :   -0.205263
  65 H :    0.112790
  66 H :    0.114479
  67 H :    0.126202
  68 H :    0.090854
  69 H :    0.104601
  70 H :    0.131220
  71 H :    0.110041
  72 H :    0.117768
  73 H :    0.108889
  74 H :    0.112331
  75 C :   -0.225445
  76 C :   -0.213676
  77 C :   -0.206787
  78 C :   -0.200485
  79 C :   -0.234810
  80 H :    0.110720
  81 H :    0.113417
  82 H :    0.106652
  83 H :    0.097640
  84 H :    0.106968
  85 H :    0.104869
  86 H :    0.097807
  87 H :    0.116691
  88 H :    0.128189
  89 H :    0.098836
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.280352
   1 C :   -0.260973
   2 C :   -0.252658
   3 C :   -0.275072
   4 C :   -0.262226
   5 H :    0.120406
   6 H :    0.129482
   7 H :    0.144132
   8 H :    0.134095
   9 H :    0.139825
  10 H :    0.132164
  11 H :    0.134700
  12 H :    0.127764
  13 H :    0.134350
  14 H :    0.129973
  15 C :   -0.272411
  16 C :   -0.262229
  17 C :   -0.248341
  18 C :   -0.260742
  19 C :   -0.268958
  20 H :    0.136125
  21 H :    0.133439
  22 H :    0.128284
  23 H :    0.125544
  24 H :    0.127486
  25 H :    0.126018
  26 H :    0.124961
  27 H :    0.135469
  28 H :    0.141279
  29 H :    0.134559
  30 C :   -0.270333
  31 C :   -0.262987
  32 C :   -0.276800
  33 C :   -0.282150
  34 C :   -0.264278
  35 H :    0.129427
  36 H :    0.134670
  37 H :    0.134392
  38 H :    0.133542
  39 H :    0.146014
  40 H :    0.137503
  41 H :    0.147930
  42 H :    0.133538
  43 H :    0.132487
  44 H :    0.118648
  45 C :   -0.292099
  46 C :   -0.247836
  47 C :   -0.251145
  48 C :   -0.256688
  49 C :   -0.270360
  50 H :    0.133754
  51 H :    0.138009
  52 H :    0.139174
  53 H :    0.128674
  54 H :    0.130752
  55 H :    0.124912
  56 H :    0.125283
  57 H :    0.133415
  58 H :    0.146163
  59 H :    0.131605
  60 C :   -0.250379
  61 C :   -0.264714
  62 C :   -0.261257
  63 C :   -0.264757
  64 C :   -0.277325
  65 H :    0.136314
  66 H :    0.125821
  67 H :    0.133555
  68 H :    0.128411
  69 H :    0.136403
  70 H :    0.120027
  71 H :    0.138606
  72 H :    0.127061
  73 H :    0.134887
  74 H :    0.136464
  75 C :   -0.238166
  76 C :   -0.273311
  77 C :   -0.292429
  78 C :   -0.281072
  79 C :   -0.261452
  80 H :    0.119891
  81 H :    0.132147
  82 H :    0.139232
  83 H :    0.132670
  84 H :    0.138621
  85 H :    0.141873
  86 H :    0.139403
  87 H :    0.141761
  88 H :    0.126341
  89 H :    0.134065

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.764720  s :     2.764720
      pz      :     1.004479  p :     3.026171
      px      :     1.010978
      py      :     1.010714
      dz2     :     0.064850  d :     0.439617
      dxz     :     0.091250
      dyz     :     0.116755
      dx2y2   :     0.075403
      dxy     :     0.091359
      f0      :     0.007550  f :     0.049843
      f+1     :     0.007860
      f-1     :     0.005956
      f+2     :     0.008449
      f-2     :     0.006242
      f+3     :     0.009564
      f-3     :     0.004221
  1 C s       :     2.779570  s :     2.779570
      pz      :     0.990167  p :     3.026618
      px      :     1.022947
      py      :     1.013505
      dz2     :     0.088386  d :     0.407785
      dxz     :     0.110825
      dyz     :     0.058361
      dx2y2   :     0.092844
      dxy     :     0.057369
      f0      :     0.006303  f :     0.046999
      f+1     :     0.007602
      f-1     :     0.007210
      f+2     :     0.005323
      f-2     :     0.007654
      f+3     :     0.007273
      f-3     :     0.005634
  2 C s       :     2.791122  s :     2.791122
      pz      :     1.001266  p :     3.022578
      px      :     1.008328
      py      :     1.012984
      dz2     :     0.077770  d :     0.395461
      dxz     :     0.068036
      dyz     :     0.092489
      dx2y2   :     0.064994
      dxy     :     0.092170
      f0      :     0.005684  f :     0.043497
      f+1     :     0.008515
      f-1     :     0.004897
      f+2     :     0.007110
      f-2     :     0.005060
      f+3     :     0.005650
      f-3     :     0.006581
  3 C s       :     2.776573  s :     2.776573
      pz      :     1.004409  p :     3.025767
      px      :     1.007166
      py      :     1.014192
      dz2     :     0.106051  d :     0.426211
      dxz     :     0.096793
      dyz     :     0.044146
      dx2y2   :     0.098046
      dxy     :     0.081175
      f0      :     0.005771  f :     0.046521
      f+1     :     0.009076
      f-1     :     0.004663
      f+2     :     0.005061
      f-2     :     0.008458
      f+3     :     0.007589
      f-3     :     0.005901
  4 C s       :     2.772826  s :     2.772826
      pz      :     1.000927  p :     3.022774
      px      :     1.004725
      py      :     1.017123
      dz2     :     0.094469  d :     0.419836
      dxz     :     0.104925
      dyz     :     0.078587
      dx2y2   :     0.040079
      dxy     :     0.101777
      f0      :     0.010104  f :     0.046789
      f+1     :     0.007485
      f-1     :     0.004325
      f+2     :     0.007804
      f-2     :     0.008421
      f+3     :     0.005194
      f-3     :     0.003458
  5 H s       :     0.809269  s :     0.809269
      pz      :     0.018889  p :     0.070325
      px      :     0.023224
      py      :     0.028212
  6 H s       :     0.803976  s :     0.803976
      pz      :     0.024692  p :     0.066543
      px      :     0.015552
      py      :     0.026299
  7 H s       :     0.789974  s :     0.789974
      pz      :     0.028209  p :     0.065895
      px      :     0.023011
      py      :     0.014674
  8 H s       :     0.799609  s :     0.799609
      pz      :     0.013588  p :     0.066296
      px      :     0.017337
      py      :     0.035371
  9 H s       :     0.799824  s :     0.799824
      pz      :     0.012345  p :     0.060351
      px      :     0.026766
      py      :     0.021239
 10 H s       :     0.803887  s :     0.803887
      pz      :     0.023397  p :     0.063949
      px      :     0.014432
      py      :     0.026120
 11 H s       :     0.805217  s :     0.805217
      pz      :     0.013688  p :     0.060083
      px      :     0.013692
      py      :     0.032703
 12 H s       :     0.803445  s :     0.803445
      pz      :     0.033618  p :     0.068791
      px      :     0.018193
      py      :     0.016980
 13 H s       :     0.803310  s :     0.803310
      pz      :     0.015346  p :     0.062340
      px      :     0.019874
      py      :     0.027120
 14 H s       :     0.799326  s :     0.799326
      pz      :     0.020717  p :     0.070702
      px      :     0.024140
      py      :     0.025844
 15 C s       :     2.783081  s :     2.783081
      pz      :     0.996013  p :     3.015172
      px      :     1.012144
      py      :     1.007015
      dz2     :     0.120672  d :     0.427246
      dxz     :     0.084967
      dyz     :     0.088741
      dx2y2   :     0.090542
      dxy     :     0.042324
      f0      :     0.006715  f :     0.046913
      f+1     :     0.009350
      f-1     :     0.009851
      f+2     :     0.006080
      f-2     :     0.006760
      f+3     :     0.002919
      f-3     :     0.005237
 16 C s       :     2.778407  s :     2.778407
      pz      :     0.997877  p :     3.036515
      px      :     1.019307
      py      :     1.019331
      dz2     :     0.076658  d :     0.402202
      dxz     :     0.101506
      dyz     :     0.083652
      dx2y2   :     0.078179
      dxy     :     0.062207
      f0      :     0.010293  f :     0.045105
      f+1     :     0.005835
      f-1     :     0.006637
      f+2     :     0.006135
      f-2     :     0.005394
      f+3     :     0.006329
      f-3     :     0.004482
 17 C s       :     2.781878  s :     2.781878
      pz      :     0.989853  p :     3.022397
      px      :     1.017745
      py      :     1.014799
      dz2     :     0.080110  d :     0.399995
      dxz     :     0.073150
      dyz     :     0.102591
      dx2y2   :     0.072368
      dxy     :     0.071776
      f0      :     0.008436  f :     0.044071
      f+1     :     0.007617
      f-1     :     0.005505
      f+2     :     0.005291
      f-2     :     0.005997
      f+3     :     0.004422
      f-3     :     0.006803
 18 C s       :     2.778684  s :     2.778684
      pz      :     0.991692  p :     3.028747
      px      :     1.024499
      py      :     1.012556
      dz2     :     0.116636  d :     0.408040
      dxz     :     0.064119
      dyz     :     0.083690
      dx2y2   :     0.093192
      dxy     :     0.050402
      f0      :     0.006203  f :     0.045272
      f+1     :     0.008289
      f-1     :     0.010179
      f+2     :     0.005426
      f-2     :     0.005841
      f+3     :     0.006236
      f-3     :     0.003098
 19 C s       :     2.781396  s :     2.781396
      pz      :     1.002315  p :     3.026945
      px      :     1.009582
      py      :     1.015048
      dz2     :     0.059882  d :     0.413105
      dxz     :     0.107055
      dyz     :     0.093049
      dx2y2   :     0.065089
      dxy     :     0.088030
      f0      :     0.006868  f :     0.047513
      f+1     :     0.006614
      f-1     :     0.008303
      f+2     :     0.007047
      f-2     :     0.006892
      f+3     :     0.004255
      f-3     :     0.007534
 20 H s       :     0.802616  s :     0.802616
      pz      :     0.014240  p :     0.061259
      px      :     0.013207
      py      :     0.033812
 21 H s       :     0.801887  s :     0.801887
      pz      :     0.014595  p :     0.064674
      px      :     0.033554
      py      :     0.016524
 22 H s       :     0.805994  s :     0.805994
      pz      :     0.021574  p :     0.065722
      px      :     0.028971
      py      :     0.015177
 23 H s       :     0.802982  s :     0.802982
      pz      :     0.019297  p :     0.071474
      px      :     0.019637
      py      :     0.032540
 24 H s       :     0.804825  s :     0.804825
      pz      :     0.024469  p :     0.067690
      px      :     0.015942
      py      :     0.027279
 25 H s       :     0.803619  s :     0.803619
      pz      :     0.017360  p :     0.070363
      px      :     0.032748
      py      :     0.020255
 26 H s       :     0.807505  s :     0.807505
      pz      :     0.014462  p :     0.067534
      px      :     0.017368
      py      :     0.035704
 27 H s       :     0.795645  s :     0.795645
      pz      :     0.016860  p :     0.068887
      px      :     0.036807
      py      :     0.015220
 28 H s       :     0.795515  s :     0.795515
      pz      :     0.021860  p :     0.063206
      px      :     0.023953
      py      :     0.017393
 29 H s       :     0.803089  s :     0.803089
      pz      :     0.018359  p :     0.062352
      px      :     0.024159
      py      :     0.019834
 30 C s       :     2.777675  s :     2.777675
      pz      :     1.008652  p :     3.018564
      px      :     1.009563
      py      :     1.000349
      dz2     :     0.104896  d :     0.425795
      dxz     :     0.037941
      dyz     :     0.093438
      dx2y2   :     0.110022
      dxy     :     0.079498
      f0      :     0.004439  f :     0.048298
      f+1     :     0.005466
      f-1     :     0.008345
      f+2     :     0.005696
      f-2     :     0.009661
      f+3     :     0.008005
      f-3     :     0.006686
 31 C s       :     2.769165  s :     2.769165
      pz      :     1.003851  p :     3.028030
      px      :     1.019932
      py      :     1.004247
      dz2     :     0.085394  d :     0.418005
      dxz     :     0.086713
      dyz     :     0.082650
      dx2y2   :     0.063950
      dxy     :     0.099298
      f0      :     0.005850  f :     0.047787
      f+1     :     0.006715
      f-1     :     0.008412
      f+2     :     0.007538
      f-2     :     0.006180
      f+3     :     0.006372
      f-3     :     0.006720
 32 C s       :     2.769389  s :     2.769389
      pz      :     0.996787  p :     3.022516
      px      :     1.002627
      py      :     1.023102
      dz2     :     0.091419  d :     0.434201
      dxz     :     0.054349
      dyz     :     0.111440
      dx2y2   :     0.102684
      dxy     :     0.074309
      f0      :     0.006709  f :     0.050694
      f+1     :     0.006069
      f-1     :     0.008578
      f+2     :     0.007792
      f-2     :     0.006136
      f+3     :     0.009730
      f-3     :     0.005680
 33 C s       :     2.772337  s :     2.772337
      pz      :     1.010054  p :     3.020920
      px      :     0.999313
      py      :     1.011553
      dz2     :     0.075389  d :     0.438759
      dxz     :     0.075872
      dyz     :     0.092260
      dx2y2   :     0.082068
      dxy     :     0.113171
      f0      :     0.004826  f :     0.050134
      f+1     :     0.007180
      f-1     :     0.006363
      f+2     :     0.011411
      f-2     :     0.005147
      f+3     :     0.006937
      f-3     :     0.008270
 34 C s       :     2.775951  s :     2.775951
      pz      :     1.008393  p :     3.023083
      px      :     1.011849
      py      :     1.002842
      dz2     :     0.078788  d :     0.418307
      dxz     :     0.079293
      dyz     :     0.101512
      dx2y2   :     0.068252
      dxy     :     0.090461
      f0      :     0.009345  f :     0.046936
      f+1     :     0.003949
      f-1     :     0.007115
      f+2     :     0.006987
      f-2     :     0.007142
      f+3     :     0.005618
      f-3     :     0.006780
 35 H s       :     0.804553  s :     0.804553
      pz      :     0.033734  p :     0.066020
      px      :     0.016225
      py      :     0.016062
 36 H s       :     0.805344  s :     0.805344
      pz      :     0.012824  p :     0.059986
      px      :     0.034590
      py      :     0.012573
 37 H s       :     0.801985  s :     0.801985
      pz      :     0.014265  p :     0.063623
      px      :     0.022912
      py      :     0.026445
 38 H s       :     0.796639  s :     0.796639
      pz      :     0.030030  p :     0.069819
      px      :     0.021994
      py      :     0.017795
 39 H s       :     0.794398  s :     0.794398
      pz      :     0.029011  p :     0.059588
      px      :     0.013600
      py      :     0.016977
 40 H s       :     0.800046  s :     0.800046
      pz      :     0.014010  p :     0.062451
      px      :     0.034255
      py      :     0.014187
 41 H s       :     0.789438  s :     0.789438
      pz      :     0.026765  p :     0.062632
      px      :     0.022235
      py      :     0.013633
 42 H s       :     0.803749  s :     0.803749
      pz      :     0.014500  p :     0.062713
      px      :     0.028723
      py      :     0.019490
 43 H s       :     0.803313  s :     0.803313
      pz      :     0.017030  p :     0.064201
      px      :     0.029743
      py      :     0.017428
 44 H s       :     0.810606  s :     0.810606
      pz      :     0.023643  p :     0.070745
      px      :     0.019973
      py      :     0.027129
 45 C s       :     2.764819  s :     2.764819
      pz      :     0.986569  p :     3.035515
      px      :     1.023863
      py      :     1.025083
      dz2     :     0.086021  d :     0.443176
      dxz     :     0.081413
      dyz     :     0.120836
      dx2y2   :     0.096827
      dxy     :     0.058079
      f0      :     0.009625  f :     0.048589
      f+1     :     0.007265
      f-1     :     0.006993
      f+2     :     0.006206
      f-2     :     0.005687
      f+3     :     0.005308
      f-3     :     0.007506
 46 C s       :     2.785982  s :     2.785982
      pz      :     0.995067  p :     3.019618
      px      :     1.007143
      py      :     1.017407
      dz2     :     0.093673  d :     0.398507
      dxz     :     0.102856
      dyz     :     0.070526
      dx2y2   :     0.084660
      dxy     :     0.046792
      f0      :     0.006768  f :     0.043729
      f+1     :     0.007486
      f-1     :     0.008474
      f+2     :     0.004859
      f-2     :     0.007358
      f+3     :     0.003156
      f-3     :     0.005629
 47 C s       :     2.786436  s :     2.786436
      pz      :     1.005285  p :     3.032870
      px      :     1.010155
      py      :     1.017429
      dz2     :     0.061662  d :     0.388557
      dxz     :     0.082370
      dyz     :     0.096005
      dx2y2   :     0.060109
      dxy     :     0.088411
      f0      :     0.005837  f :     0.043283
      f+1     :     0.007000
      f-1     :     0.006386
      f+2     :     0.006400
      f-2     :     0.006049
      f+3     :     0.007130
      f-3     :     0.004481
 48 C s       :     2.802240  s :     2.802240
      pz      :     0.997665  p :     3.026967
      px      :     0.997237
      py      :     1.032065
      dz2     :     0.081348  d :     0.387054
      dxz     :     0.091234
      dyz     :     0.075667
      dx2y2   :     0.078670
      dxy     :     0.060133
      f0      :     0.008048  f :     0.040427
      f+1     :     0.006156
      f-1     :     0.004023
      f+2     :     0.006993
      f-2     :     0.006833
      f+3     :     0.003728
      f-3     :     0.004644
 49 C s       :     2.787171  s :     2.787171
      pz      :     0.993524  p :     3.014190
      px      :     1.005090
      py      :     1.015576
      dz2     :     0.095675  d :     0.423670
      dxz     :     0.080487
      dyz     :     0.061637
      dx2y2   :     0.078829
      dxy     :     0.107042
      f0      :     0.006062  f :     0.045328
      f+1     :     0.006650
      f-1     :     0.005259
      f+2     :     0.005181
      f-2     :     0.007171
      f+3     :     0.006829
      f-3     :     0.008176
 50 H s       :     0.800378  s :     0.800378
      pz      :     0.023638  p :     0.065868
      px      :     0.016973
      py      :     0.025256
 51 H s       :     0.794999  s :     0.794999
      pz      :     0.017267  p :     0.066992
      px      :     0.033141
      py      :     0.016584
 52 H s       :     0.797854  s :     0.797854
      pz      :     0.017803  p :     0.062972
      px      :     0.028302
      py      :     0.016867
 53 H s       :     0.805158  s :     0.805158
      pz      :     0.014335  p :     0.066168
      px      :     0.014478
      py      :     0.037355
 54 H s       :     0.801942  s :     0.801942
      pz      :     0.025960  p :     0.067306
      px      :     0.017334
      py      :     0.024012
 55 H s       :     0.805412  s :     0.805412
      pz      :     0.018167  p :     0.069676
      px      :     0.026105
      py      :     0.025404
 56 H s       :     0.805994  s :     0.805994
      pz      :     0.019034  p :     0.068722
      px      :     0.016170
      py      :     0.033518
 57 H s       :     0.807763  s :     0.807763
      pz      :     0.013608  p :     0.058822
      px      :     0.030503
      py      :     0.014711
 58 H s       :     0.798165  s :     0.798165
      pz      :     0.011949  p :     0.055671
      px      :     0.019568
      py      :     0.024155
 59 H s       :     0.804007  s :     0.804007
      pz      :     0.033282  p :     0.064388
      px      :     0.016735
      py      :     0.014371
 60 C s       :     2.792240  s :     2.792240
      pz      :     1.014503  p :     3.018722
      px      :     1.010993
      py      :     0.993226
      dz2     :     0.050250  d :     0.396613
      dxz     :     0.084432
      dyz     :     0.098840
      dx2y2   :     0.094411
      dxy     :     0.068681
      f0      :     0.005309  f :     0.042802
      f+1     :     0.005036
      f-1     :     0.006474
      f+2     :     0.006432
      f-2     :     0.005315
      f+3     :     0.006920
      f-3     :     0.007315
 61 C s       :     2.782962  s :     2.782962
      pz      :     1.023828  p :     3.032694
      px      :     1.013312
      py      :     0.995554
      dz2     :     0.089106  d :     0.403584
      dxz     :     0.050293
      dyz     :     0.080502
      dx2y2   :     0.104692
      dxy     :     0.078991
      f0      :     0.003914  f :     0.045473
      f+1     :     0.006535
      f-1     :     0.006721
      f+2     :     0.005700
      f-2     :     0.008614
      f+3     :     0.006622
      f-3     :     0.007368
 62 C s       :     2.779670  s :     2.779670
      pz      :     1.004730  p :     3.030488
      px      :     1.021373
      py      :     1.004385
      dz2     :     0.075570  d :     0.406422
      dxz     :     0.087056
      dyz     :     0.088611
      dx2y2   :     0.053473
      dxy     :     0.101712
      f0      :     0.007099  f :     0.044677
      f+1     :     0.004703
      f-1     :     0.008485
      f+2     :     0.005534
      f-2     :     0.006445
      f+3     :     0.006468
      f-3     :     0.005943
 63 C s       :     2.776612  s :     2.776612
      pz      :     0.987235  p :     3.021236
      px      :     1.022482
      py      :     1.011519
      dz2     :     0.087088  d :     0.420991
      dxz     :     0.084788
      dyz     :     0.089001
      dx2y2   :     0.075213
      dxy     :     0.084901
      f0      :     0.007141  f :     0.045918
      f+1     :     0.006216
      f-1     :     0.006589
      f+2     :     0.008369
      f-2     :     0.004369
      f+3     :     0.006639
      f-3     :     0.006595
 64 C s       :     2.777897  s :     2.777897
      pz      :     1.009233  p :     3.019989
      px      :     0.998844
      py      :     1.011912
      dz2     :     0.057501  d :     0.432030
      dxz     :     0.079537
      dyz     :     0.104943
      dx2y2   :     0.105793
      dxy     :     0.084257
      f0      :     0.004487  f :     0.047409
      f+1     :     0.004682
      f-1     :     0.007809
      f+2     :     0.008138
      f-2     :     0.004746
      f+3     :     0.010479
      f-3     :     0.007067
 65 H s       :     0.803562  s :     0.803562
      pz      :     0.022828  p :     0.060124
      px      :     0.012696
      py      :     0.024600
 66 H s       :     0.803776  s :     0.803776
      pz      :     0.021583  p :     0.070403
      px      :     0.031729
      py      :     0.017090
 67 H s       :     0.806004  s :     0.806004
      pz      :     0.013600  p :     0.060441
      px      :     0.033977
      py      :     0.012864
 68 H s       :     0.798730  s :     0.798730
      pz      :     0.033689  p :     0.072859
      px      :     0.020345
      py      :     0.018825
 69 H s       :     0.799901  s :     0.799901
      pz      :     0.016427  p :     0.063696
      px      :     0.022908
      py      :     0.024361
 70 H s       :     0.809256  s :     0.809256
      pz      :     0.025216  p :     0.070716
      px      :     0.024377
      py      :     0.021123
 71 H s       :     0.798355  s :     0.798355
      pz      :     0.029112  p :     0.063039
      px      :     0.020054
      py      :     0.013873
 72 H s       :     0.804264  s :     0.804264
      pz      :     0.016777  p :     0.068674
      px      :     0.033463
      py      :     0.018435
 73 H s       :     0.800711  s :     0.800711
      pz      :     0.030377  p :     0.064401
      px      :     0.013684
      py      :     0.020340
 74 H s       :     0.802434  s :     0.802434
      pz      :     0.018387  p :     0.061101
      px      :     0.028921
      py      :     0.013793
 75 C s       :     2.789612  s :     2.789612
      pz      :     1.025961  p :     3.021090
      px      :     1.009015
      py      :     0.986114
      dz2     :     0.090678  d :     0.385045
      dxz     :     0.046056
      dyz     :     0.068612
      dx2y2   :     0.092681
      dxy     :     0.087018
      f0      :     0.006208  f :     0.042418
      f+1     :     0.004673
      f-1     :     0.003844
      f+2     :     0.008655
      f-2     :     0.005299
      f+3     :     0.007049
      f-3     :     0.006690
 76 C s       :     2.774786  s :     2.774786
      pz      :     1.009174  p :     3.022637
      px      :     1.001021
      py      :     1.012441
      dz2     :     0.063621  d :     0.425980
      dxz     :     0.095073
      dyz     :     0.105969
      dx2y2   :     0.080534
      dxy     :     0.080783
      f0      :     0.007015  f :     0.049908
      f+1     :     0.005051
      f-1     :     0.009033
      f+2     :     0.007225
      f-2     :     0.007356
      f+3     :     0.006056
      f-3     :     0.008171
 77 C s       :     2.758312  s :     2.758312
      pz      :     1.006549  p :     3.009417
      px      :     0.994778
      py      :     1.008090
      dz2     :     0.101243  d :     0.470367
      dxz     :     0.067126
      dyz     :     0.104833
      dx2y2   :     0.118914
      dxy     :     0.078250
      f0      :     0.004222  f :     0.054334
      f+1     :     0.006083
      f-1     :     0.011323
      f+2     :     0.007171
      f-2     :     0.009946
      f+3     :     0.009473
      f-3     :     0.006116
 78 C s       :     2.758575  s :     2.758575
      pz      :     1.011694  p :     3.020029
      px      :     1.007773
      py      :     1.000563
      dz2     :     0.068045  d :     0.450042
      dxz     :     0.088232
      dyz     :     0.109840
      dx2y2   :     0.081862
      dxy     :     0.102062
      f0      :     0.006051  f :     0.052426
      f+1     :     0.007521
      f-1     :     0.008025
      f+2     :     0.006633
      f-2     :     0.008528
      f+3     :     0.006459
      f-3     :     0.009209
 79 C s       :     2.772504  s :     2.772504
      pz      :     1.019535  p :     3.026910
      px      :     1.023060
      py      :     0.984314
      dz2     :     0.096429  d :     0.413557
      dxz     :     0.055325
      dyz     :     0.080011
      dx2y2   :     0.092236
      dxy     :     0.089557
      f0      :     0.005050  f :     0.048483
      f+1     :     0.007600
      f-1     :     0.006893
      f+2     :     0.007701
      f-2     :     0.005629
      f+3     :     0.007185
      f-3     :     0.008425
 80 H s       :     0.805636  s :     0.805636
      pz      :     0.039461  p :     0.074473
      px      :     0.017150
      py      :     0.017862
 81 H s       :     0.803780  s :     0.803780
      pz      :     0.015463  p :     0.064072
      px      :     0.031962
      py      :     0.016648
 82 H s       :     0.796067  s :     0.796067
      pz      :     0.024267  p :     0.064700
      px      :     0.015687
      py      :     0.024747
 83 H s       :     0.804701  s :     0.804701
      pz      :     0.019757  p :     0.062628
      px      :     0.026857
      py      :     0.016014
 84 H s       :     0.795755  s :     0.795755
      pz      :     0.030809  p :     0.065625
      px      :     0.019174
      py      :     0.015642
 85 H s       :     0.798215  s :     0.798215
      pz      :     0.013423  p :     0.059912
      px      :     0.033597
      py      :     0.012892
 86 H s       :     0.791966  s :     0.791966
      pz      :     0.028152  p :     0.068631
      px      :     0.018683
      py      :     0.021797
 87 H s       :     0.798734  s :     0.798734
      pz      :     0.017763  p :     0.059505
      px      :     0.023939
      py      :     0.017804
 88 H s       :     0.806815  s :     0.806815
      pz      :     0.015427  p :     0.066843
      px      :     0.032561
      py      :     0.018855
 89 H s       :     0.797634  s :     0.797634
      pz      :     0.033247  p :     0.068301
      px      :     0.016907
      py      :     0.018148


                      *****************************
                      * 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      6.2125     6.0000    -0.2125     3.9809     3.6637     0.3172
  1 C      6.2337     6.0000    -0.2337     3.9868     3.6659     0.3209
  2 C      6.1645     6.0000    -0.1645     4.0028     3.6833     0.3195
  3 C      6.2722     6.0000    -0.2722     4.0079     3.6857     0.3222
  4 C      6.1794     6.0000    -0.1794     3.9707     3.6563     0.3143
  5 H      0.9000     1.0000     0.1000     0.9823     0.9319     0.0504
  6 H      0.9046     1.0000     0.0954     0.9923     0.9408     0.0515
  7 H      0.8690     1.0000     0.1310     0.9687     0.9187     0.0501
  8 H      0.9101     1.0000     0.0899     0.9991     0.9458     0.0533
  9 H      0.8963     1.0000     0.1037     0.9944     0.9410     0.0534
 10 H      0.9000     1.0000     0.1000     0.9931     0.9406     0.0526
 11 H      0.8911     1.0000     0.1089     0.9763     0.9222     0.0541
 12 H      0.8839     1.0000     0.1161     0.9723     0.9219     0.0504
 13 H      0.8804     1.0000     0.1196     0.9789     0.9281     0.0508
 14 H      0.9071     1.0000     0.0929     0.9874     0.9353     0.0521
 15 C      6.2247     6.0000    -0.2247     3.9600     3.6412     0.3188
 16 C      6.2366     6.0000    -0.2366     3.9832     3.6666     0.3166
 17 C      6.2153     6.0000    -0.2153     3.9684     3.6532     0.3152
 18 C      6.2321     6.0000    -0.2321     3.9939     3.6757     0.3182
 19 C      6.1784     6.0000    -0.1784     3.9827     3.6684     0.3142
 20 H      0.8905     1.0000     0.1095     0.9764     0.9239     0.0525
 21 H      0.8923     1.0000     0.1077     0.9769     0.9244     0.0526
 22 H      0.8805     1.0000     0.1195     0.9769     0.9268     0.0501
 23 H      0.8953     1.0000     0.1047     0.9788     0.9289     0.0499
 24 H      0.8876     1.0000     0.1124     0.9819     0.9319     0.0501
 25 H      0.8884     1.0000     0.1116     0.9772     0.9280     0.0492
 26 H      0.8757     1.0000     0.1243     0.9791     0.9291     0.0500
 27 H      0.8970     1.0000     0.1030     0.9804     0.9294     0.0510
 28 H      0.9281     1.0000     0.0719     1.0091     0.9544     0.0547
 29 H      0.8802     1.0000     0.1198     0.9749     0.9243     0.0506
 30 C      6.2473     6.0000    -0.2473     3.9586     3.6393     0.3193
 31 C      6.2164     6.0000    -0.2164     3.9965     3.6838     0.3127
 32 C      6.2100     6.0000    -0.2100     3.9958     3.6838     0.3119
 33 C      6.2351     6.0000    -0.2351     3.9639     3.6458     0.3181
 34 C      6.1994     6.0000    -0.1994     3.9331     3.6177     0.3154
 35 H      0.8890     1.0000     0.1110     0.9773     0.9261     0.0512
 36 H      0.8874     1.0000     0.1126     0.9749     0.9225     0.0524
 37 H      0.8804     1.0000     0.1196     0.9762     0.9262     0.0500
 38 H      0.8889     1.0000     0.1111     0.9785     0.9284     0.0501
 39 H      0.8822     1.0000     0.1178     0.9733     0.9215     0.0518
 40 H      0.8939     1.0000     0.1061     0.9829     0.9309     0.0520
 41 H      0.8920     1.0000     0.1080     0.9715     0.9179     0.0536
 42 H      0.8773     1.0000     0.1227     0.9766     0.9258     0.0508
 43 H      0.8881     1.0000     0.1119     0.9755     0.9244     0.0511
 44 H      0.9096     1.0000     0.0904     0.9995     0.9476     0.0518
 45 C      6.2228     6.0000    -0.2228     3.9904     3.6729     0.3174
 46 C      6.1896     6.0000    -0.1896     4.0088     3.6903     0.3185
 47 C      6.2447     6.0000    -0.2447     4.0168     3.6966     0.3201
 48 C      6.2655     6.0000    -0.2655     3.9845     3.6527     0.3318
 49 C      6.2106     6.0000    -0.2106     3.9987     3.6767     0.3220
 50 H      0.8980     1.0000     0.1020     0.9888     0.9354     0.0534
 51 H      0.8893     1.0000     0.1107     0.9724     0.9208     0.0516
 52 H      0.8876     1.0000     0.1124     0.9757     0.9243     0.0514
 53 H      0.8847     1.0000     0.1153     0.9848     0.9342     0.0506
 54 H      0.8865     1.0000     0.1135     0.9765     0.9265     0.0500
 55 H      0.8834     1.0000     0.1166     0.9812     0.9313     0.0500
 56 H      0.8806     1.0000     0.1194     0.9730     0.9222     0.0508
 57 H      0.8896     1.0000     0.1104     0.9787     0.9230     0.0557
 58 H      0.8868     1.0000     0.1132     0.9709     0.9158     0.0551
 59 H      0.8811     1.0000     0.1189     0.9800     0.9289     0.0511
 60 C      6.2322     6.0000    -0.2322     4.0078     3.6860     0.3218
 61 C      6.2134     6.0000    -0.2134     3.9634     3.6432     0.3202
 62 C      6.2485     6.0000    -0.2485     4.0010     3.6787     0.3224
 63 C      6.2252     6.0000    -0.2252     3.9991     3.6815     0.3176
 64 C      6.2053     6.0000    -0.2053     3.9944     3.6801     0.3143
 65 H      0.8872     1.0000     0.1128     0.9761     0.9237     0.0524
 66 H      0.8855     1.0000     0.1145     0.9776     0.9281     0.0495
 67 H      0.8738     1.0000     0.1262     0.9729     0.9217     0.0513
 68 H      0.9091     1.0000     0.0909     0.9941     0.9414     0.0526
 69 H      0.8954     1.0000     0.1046     0.9757     0.9233     0.0524
 70 H      0.8688     1.0000     0.1312     0.9683     0.9205     0.0478
 71 H      0.8900     1.0000     0.1100     0.9738     0.9216     0.0522
 72 H      0.8822     1.0000     0.1178     0.9790     0.9295     0.0495
 73 H      0.8911     1.0000     0.1089     0.9778     0.9265     0.0512
 74 H      0.8877     1.0000     0.1123     0.9769     0.9252     0.0517
 75 C      6.2254     6.0000    -0.2254     3.9735     3.6508     0.3227
 76 C      6.2137     6.0000    -0.2137     3.9657     3.6502     0.3154
 77 C      6.2068     6.0000    -0.2068     3.9841     3.6745     0.3096
 78 C      6.2005     6.0000    -0.2005     4.0018     3.6947     0.3071
 79 C      6.2348     6.0000    -0.2348     3.9840     3.6668     0.3172
 80 H      0.8893     1.0000     0.1107     0.9909     0.9413     0.0495
 81 H      0.8866     1.0000     0.1134     0.9796     0.9281     0.0514
 82 H      0.8933     1.0000     0.1067     0.9828     0.9314     0.0514
 83 H      0.9024     1.0000     0.0976     0.9846     0.9320     0.0526
 84 H      0.8930     1.0000     0.1070     0.9744     0.9240     0.0504
 85 H      0.8951     1.0000     0.1049     0.9788     0.9261     0.0527
 86 H      0.9022     1.0000     0.0978     0.9848     0.9344     0.0503
 87 H      0.8833     1.0000     0.1167     0.9736     0.9221     0.0514
 88 H      0.8718     1.0000     0.1282     0.9727     0.9240     0.0487
 89 H      0.9012     1.0000     0.0988     0.9779     0.9261     0.0518

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9054 B(  0-C ,  4-C ) :   0.9135 B(  0-C ,  5-H ) :   0.9430 
B(  0-C ,  6-H ) :   0.9367 B(  1-C ,  2-C ) :   0.9187 B(  1-C ,  7-H ) :   0.9324 
B(  1-C ,  8-H ) :   0.9389 B(  2-C ,  3-C ) :   0.9222 B(  2-C ,  9-H ) :   0.9336 
B(  2-C , 10-H ) :   0.9446 B(  3-C ,  4-C ) :   0.9122 B(  3-C , 11-H ) :   0.9322 
B(  3-C , 12-H ) :   0.9399 B(  4-C , 13-H ) :   0.9278 B(  4-C , 14-H ) :   0.9494 
B( 15-C , 16-C ) :   0.9079 B( 15-C , 19-C ) :   0.9104 B( 15-C , 20-H ) :   0.9341 
B( 15-C , 21-H ) :   0.9414 B( 16-C , 17-C ) :   0.9078 B( 16-C , 22-H ) :   0.9343 
B( 16-C , 23-H ) :   0.9462 B( 17-C , 18-C ) :   0.9041 B( 17-C , 24-H ) :   0.9351 
B( 17-C , 25-H ) :   0.9491 B( 18-C , 19-C ) :   0.9272 B( 18-C , 26-H ) :   0.9331 
B( 18-C , 27-H ) :   0.9455 B( 19-C , 28-H ) :   0.9388 B( 19-C , 29-H ) :   0.9285 
B( 30-C , 31-C ) :   0.9056 B( 30-C , 34-C ) :   0.8917 B( 30-C , 35-H ) :   0.9485 
B( 30-C , 36-H ) :   0.9313 B( 31-C , 32-C ) :   0.9265 B( 31-C , 37-H ) :   0.9302 
B( 31-C , 38-H ) :   0.9461 B( 32-C , 33-C ) :   0.9228 B( 32-C , 39-H ) :   0.9292 
B( 32-C , 40-H ) :   0.9367 B( 33-C , 34-C ) :   0.8899 B( 33-C , 41-H ) :   0.9372 
B( 33-C , 42-H ) :   0.9321 B( 34-C , 43-H ) :   0.9426 B( 34-C , 44-H ) :   0.9491 
B( 45-C , 46-C ) :   0.9181 B( 45-C , 49-C ) :   0.9342 B( 45-C , 50-H ) :   0.9312 
B( 45-C , 51-H ) :   0.9328 B( 46-C , 47-C ) :   0.9249 B( 46-C , 52-H ) :   0.9369 
B( 46-C , 53-H ) :   0.9378 B( 47-C , 48-C ) :   0.9166 B( 47-C , 54-H ) :   0.9408 
B( 47-C , 55-H ) :   0.9366 B( 48-C , 49-C ) :   0.9101 B( 48-C , 56-H ) :   0.9362 
B( 48-C , 57-H ) :   0.9236 B( 49-C , 58-H ) :   0.9315 B( 49-C , 59-H ) :   0.9318 
B( 60-C , 61-C ) :   0.9031 B( 60-C , 64-C ) :   0.9337 B( 60-C , 65-H ) :   0.9341 
B( 60-C , 66-H ) :   0.9368 B( 61-C , 62-C ) :   0.9112 B( 61-C , 67-H ) :   0.9256 
B( 61-C , 68-H ) :   0.9554 B( 62-C , 63-C ) :   0.9178 B( 62-C , 69-H ) :   0.9313 
B( 62-C , 70-H ) :   0.9350 B( 63-C , 64-C ) :   0.9278 B( 63-C , 71-H ) :   0.9354 
B( 63-C , 72-H ) :   0.9335 B( 64-C , 73-H ) :   0.9344 B( 64-C , 74-H ) :   0.9289 
B( 75-C , 76-C ) :   0.9129 B( 75-C , 79-C ) :   0.8936 B( 75-C , 80-H ) :   0.9527 
B( 75-C , 81-H ) :   0.9308 B( 76-C , 77-C ) :   0.9073 B( 76-C , 82-H ) :   0.9388 
B( 76-C , 83-H ) :   0.9339 B( 77-C , 78-C ) :   0.9382 B( 77-C , 84-H ) :   0.9471 
B( 77-C , 85-H ) :   0.9291 B( 78-C , 79-C ) :   0.9253 B( 78-C , 86-H ) :   0.9374 
B( 78-C , 87-H ) :   0.9283 B( 79-C , 88-H ) :   0.9301 B( 79-C , 89-H ) :   0.9509 



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

Total time                : 1811.205 sec
Integral trafo            :   18.376 sec (  1.0%)
FC preparation            :   40.649 sec (  2.2%)
I/O of integrals          :    0.537 sec (  0.0%)
K(i,j) Operators          :   99.850 sec (  5.5%)
T(i,j) pair energies      :    8.792 sec (  0.5%)
V-calculation             :    0.123 sec (  0.0%)
V**(-1/2)                 :    0.853 sec (  0.0%)
Gamma(ia|P)               :   91.953 sec (  5.1%)
Gamma-Trafo               :    6.769 sec (  0.4%)
D(virtual)                :    2.758 sec (  0.2%)
D(internal)               :  239.647 sec ( 13.2%)
W(virtual)                :    5.508 sec (  0.3%)
W(internal)               :  574.235 sec ( 31.7%)
L(virtual)                :   90.044 sec (  5.0%)
L(internal)               :    3.458 sec (  0.2%)
G(D)                      :   22.386 sec (  1.2%)
G(Z)                      :   23.292 sec (  1.3%)
Z-Vector Solution         :   62.023 sec (  3.4%)
3-Index Derivative        :  118.842 sec (  6.6%)
2-Index Derivative        :    1.208 sec (  0.1%)
Separable Gradient (RIJ)  :   24.626 sec (  1.4%)
Separable Gradient (COSX) :  183.685 sec ( 10.1%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.273788487 Eh
---------------------------------------

The final MP2 gradient
  0:   0.00186659  -0.02996788  -0.01413215
  1:  -0.00438203  -0.02141722  -0.00026702
  2:  -0.01544916   0.00148476   0.00486992
  3:  -0.00068285  -0.03893343  -0.00165659
  4:   0.00885569   0.00535767   0.00920424
  5:   0.02046821   0.00364434   0.00987191
  6:  -0.00343379   0.00161593   0.00820556
  7:  -0.01452868   0.01553710  -0.01229319
  8:  -0.01661197   0.00294184  -0.00556893
  9:   0.01170919   0.02079695   0.00864014
 10:   0.00142985  -0.00880031   0.00110288
 11:  -0.00194056   0.01674433   0.01687571
 12:   0.00428629   0.01589605  -0.00867835
 13:  -0.01057655   0.00460417  -0.01093162
 14:   0.01940861   0.00984258  -0.00528249
 15:   0.01758620  -0.02384793   0.00409555
 16:  -0.01051658   0.00232496   0.01805235
 17:   0.03495032  -0.00114594   0.00821241
 18:  -0.02267528  -0.00662128  -0.02426798
 19:   0.01252171   0.01705522  -0.00392356
 20:   0.00894523   0.01275975  -0.00928675
 21:  -0.00073502  -0.00725295   0.00431403
 22:  -0.00000071   0.01311591   0.00683528
 23:  -0.01540142  -0.01726464  -0.01128944
 24:   0.00069653   0.00793194  -0.00295324
 25:  -0.01652891  -0.00756807  -0.00449457
 26:   0.01028941   0.00078594   0.00429451
 27:  -0.01056994   0.00721156   0.01617685
 28:  -0.01860971  -0.00216591   0.00220723
 29:   0.01046398   0.00478289  -0.00743028
 30:  -0.02593833  -0.01297395   0.00085155
 31:  -0.00822690   0.00850086   0.00338318
 32:   0.01078824   0.02563826  -0.01628279
 33:  -0.03402142  -0.06108266  -0.02099368
 34:  -0.01222684   0.01062031   0.00319922
 35:  -0.00019327   0.00733692   0.00400468
 36:   0.01939031  -0.00057395  -0.00225765
 37:   0.00358620  -0.00556259  -0.00134326
 38:   0.01611476   0.01616677   0.00467802
 39:   0.00704348   0.00449589   0.02310723
 40:  -0.00935406   0.00561450  -0.00194635
 41:   0.02268952   0.01158171  -0.00441047
 42:  -0.00932038   0.00759096   0.00373035
 43:   0.01026934  -0.00272473  -0.00626231
 44:   0.01038160  -0.01507672   0.01136398
 45:   0.02633826  -0.02145244   0.00987954
 46:  -0.00016335   0.00660433  -0.00940071
 47:   0.00587733   0.00949983   0.03838220
 48:  -0.01123790  -0.01056268   0.01627995
 49:  -0.00978635   0.04895771  -0.00864574
 50:  -0.02501299  -0.00248248  -0.01412355
 51:   0.01068837   0.00901363  -0.01198023
 52:  -0.00439724  -0.00961735   0.00746071
 53:   0.00383792   0.00076082  -0.00009482
 54:  -0.00019780  -0.00187553  -0.00797593
 55:  -0.00648844  -0.00849657  -0.00822084
 56:   0.00557351   0.01108678   0.00346613
 57:   0.03011174  -0.00334093  -0.00450905
 58:  -0.02100389  -0.02484713  -0.00349848
 59:  -0.00637005  -0.00397745  -0.00669995
 60:  -0.00929867   0.00735283  -0.03231660
 61:  -0.00915773  -0.01836425  -0.00141639
 62:   0.03726375   0.01553691   0.05237513
 63:   0.00761951   0.00559276  -0.00465977
 64:   0.00266958  -0.02256769   0.00254027
 65:   0.00609828   0.01323808   0.01580241
 66:   0.00280963  -0.01142218   0.02130055
 67:  -0.02174799  -0.00492989   0.01224697
 68:  -0.00238715   0.00129723  -0.02963647
 69:  -0.00774171   0.00064501  -0.00213427
 70:  -0.01690871  -0.00004014  -0.00750536
 71:   0.01053702   0.00792457  -0.01683813
 72:  -0.01370812   0.00801544  -0.00703155
 73:  -0.00313431  -0.00289413  -0.00315392
 74:   0.01705865   0.00188989  -0.00008588
 75:  -0.01299643   0.00363478   0.03595310
 76:  -0.01955368  -0.01373104  -0.02484338
 77:   0.04221178   0.00062544   0.02207793
 78:   0.01441278   0.03163370   0.01224012
 79:   0.00694138  -0.03917475  -0.03434855
 80:  -0.00174057  -0.01756432  -0.02828195
 81:   0.00962057  -0.00433019  -0.00647247
 82:  -0.00323657  -0.01031827  -0.01688020
 83:  -0.01401360   0.00220107  -0.00118131
 84:  -0.00290804   0.01499104   0.00858630
 85:  -0.01412978   0.00978253   0.00140851
 86:   0.00660833   0.02097565   0.01253596
 87:  -0.01040332  -0.00924239   0.01363114
 88:  -0.00028745  -0.00326260   0.01272825
 89:  -0.00054221   0.01433840  -0.00798230

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.242837
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.1 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.273788486715
-------------------------   --------------------


                            ***************************************
                            *     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  = (33.079286, 29.223951 29.256155)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.28475      -0.35617      -0.02693
Nuclear contribution   :     -0.28920       0.32937       0.00803
                        -----------------------------------------
Total Dipole Moment    :     -0.00446      -0.02680      -0.01889
                        -----------------------------------------
Magnitude (a.u.)       :      0.03309
Magnitude (Debye)      :      0.08410



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003888     0.002050     0.001631 
Rotational constants in MHz :   116.574000    61.461990    48.894166 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.021904    -0.023785    -0.007026 
x,y,z [Debye]:    -0.055676    -0.060456    -0.017859 

 

                         *** 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  = (33.079286, 29.223951 29.256155)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.28366      -0.35536      -0.02803
Nuclear contribution   :     -0.28920       0.32937       0.00803
                        -----------------------------------------
Total Dipole Moment    :     -0.00554      -0.02599      -0.02000
                        -----------------------------------------
Magnitude (a.u.)       :      0.03326
Magnitude (Debye)      :      0.08453



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003888     0.002050     0.001631 
Rotational constants in MHz :   116.574000    61.461990    48.894166 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.021008    -0.025028    -0.006185 
x,y,z [Debye]:    -0.053399    -0.063616    -0.015721 

 

                           *** 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  = (33.079286, 29.223951 29.256155)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.27743      -0.33333      -0.04068
Nuclear contribution   :     -0.28920       0.32937       0.00803
                        -----------------------------------------
Total Dipole Moment    :     -0.01177      -0.00396      -0.03265
                        -----------------------------------------
Magnitude (a.u.)       :      0.03493
Magnitude (Debye)      :      0.08879



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003888     0.002050     0.001631 
Rotational constants in MHz :   116.574000    61.461990    48.894166 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.002360    -0.034850     0.000245 
x,y,z [Debye]:     0.005998    -0.088581     0.000622 

 

Timings for individual modules:

Sum of individual times         ...     2059.869 sec (=  34.331 min)
GTO integral calculation        ...        5.665 sec (=   0.094 min)   0.3 %
SCF iterations                  ...      239.145 sec (=   3.986 min)  11.6 %
MP2 module                      ...     1815.059 sec (=  30.251 min)  88.1 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 26 seconds 569 msec
