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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

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

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

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


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

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


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  21.61  21.91  15.97  #1
| 14>   C  20.74  20.89  16.65  #2
| 15>   C  20.92  21.05  18.15  #3
| 16>   C  21.93  22.12  18.42  #4
| 17>   C  22.45  22.69  17.07  #5
| 18>   H  21.03  22.7  15.48  #6
| 19>   H  22.23  21.37  15.24  #7
| 20>   H  20.87  19.88  16.35  #8
| 21>   H  19.78  21.24  16.39  #9
| 22>   H  21.29  20.19  18.62  #10
| 23>   H  19.94  21.3  18.58  #11
| 24>   H  22.8  21.66  18.82  #12
| 25>   H  21.53  22.88  19.08  #13
| 26>   H  23.57  22.56  16.82  #14
| 27>   H  22.32  23.75  16.92  #15
| 28>   C  19.43  19.12  13.15  #16
| 29>   C  20.15  20.12  12.24  #17
| 30>   C  21.63  19.85  12.52  #18
| 31>   C  21.87  18.71  13.53  #19
| 32>   C  20.5  18.06  13.6  #20
| 33>   H  18.55  18.68  12.64  #21
| 34>   H  19.16  19.71  14.04  #22
| 35>   H  20  21.17  12.47  #23
| 36>   H  19.91  20.03  11.2  #24
| 37>   H  22.14  20.77  12.76  #25
| 38>   H  22.03  19.61  11.58  #26
| 39>   H  22.06  18.98  14.56  #27
| 40>   H  22.61  18.09  13.11  #28
| 41>   H  20.42  17.68  14.66  #29
| 42>   H  20.46  17.16  12.95  #30
| 43>   C  17.85  22.88  16.57  #31
| 44>   C  16.41  23.25  16.99  #32
| 45>   C  15.92  24.43  16.03  #33
| 46>   C  17.14  24.82  15.19  #34
| 47>   C  17.99  23.58  15.15  #35
| 48>   H  17.95  21.78  16.43  #36
| 49>   H  18.66  23.18  17.31  #37
| 50>   H  16.4  23.65  17.97  #38
| 51>   H  15.73  22.41  16.89  #39
| 52>   H  15.53  25.33  16.55  #40
| 53>   H  15.12  24.11  15.36  #41
| 54>   H  17.79  25.67  15.47  #42
| 55>   H  16.81  24.99  14.19  #43
| 56>   H  19.09  23.65  14.91  #44
| 57>   H  17.62  22.87  14.44  #45
| 58>   C  18.47  17.82  18.99  #46
| 59>   C  18.73  17.16  20.31  #47
| 60>   C  17.71  17.57  21.32  #48
| 61>   C  16.81  18.62  20.67  #49
| 62>   C  17.14  18.67  19.18  #50
| 63>   H  18.4  17.01  18.22  #51
| 64>   H  19.27  18.48  18.67  #52
| 65>   H  19.76  17.24  20.67  #53
| 66>   H  18.55  16.07  20.24  #54
| 67>   H  18.19  18.03  22.21  #55
| 68>   H  17.03  16.7  21.56  #56
| 69>   H  16.99  19.56  21.26  #57
| 70>   H  15.84  18.4  20.89  #58
| 71>   H  17.16  19.68  18.71  #59
| 72>   H  16.25  18.19  18.64  #60
| 73>   C  24.03  18.3  23.06  #61
| 74>   C  22.52  18  22.77  #62
| 75>   C  22.16  18.91  21.61  #63
| 76>   C  23.29  19.86  21.32  #64
| 77>   C  24.38  19.65  22.32  #65
| 78>   H  24.74  17.5  22.73  #66
| 79>   H  24.12  18.41  24.18  #67
| 80>   H  21.77  18.01  23.59  #68
| 81>   H  22.51  16.95  22.4  #69
| 82>   H  21.31  19.46  21.88  #70
| 83>   H  21.89  18.38  20.64  #71
| 84>   H  22.9  20.89  21.41  #72
| 85>   H  23.61  19.71  20.29  #73
| 86>   H  24.3  20.47  23.04  #74
| 87>   H  25.39  19.56  21.88  #75
| 88>   C  23.38  27  17.56  #76
| 89>   C  23.47  26.12  18.79  #77
| 90>   C  24.86  25.34  18.68  #78
| 91>   C  25.42  25.64  17.24  #79
| 92>   C  24.58  26.72  16.61  #80
| 93>   H  23.35  28.02  17.8  #81
| 94>   H  22.36  26.95  17.09  #82
| 95>   H  22.57  25.44  18.74  #83
| 96>   H  23.32  26.66  19.71  #84
| 97>   H  24.76  24.27  18.82  #85
| 98>   H  25.64  25.59  19.42  #86
| 99>   H  25.34  24.7  16.69  #87
|100>   H  26.49  25.9  17.3  #88
|101>   H  24.22  26.39  15.6  #89
|102>   H  25.18  27.59  16.32  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     21.610000   21.910000   15.970000
  C     20.740000   20.890000   16.650000
  C     20.920000   21.050000   18.150000
  C     21.930000   22.120000   18.420000
  C     22.450000   22.690000   17.070000
  H     21.030000   22.700000   15.480000
  H     22.230000   21.370000   15.240000
  H     20.870000   19.880000   16.350000
  H     19.780000   21.240000   16.390000
  H     21.290000   20.190000   18.620000
  H     19.940000   21.300000   18.580000
  H     22.800000   21.660000   18.820000
  H     21.530000   22.880000   19.080000
  H     23.570000   22.560000   16.820000
  H     22.320000   23.750000   16.920000
  C     19.430000   19.120000   13.150000
  C     20.150000   20.120000   12.240000
  C     21.630000   19.850000   12.520000
  C     21.870000   18.710000   13.530000
  C     20.500000   18.060000   13.600000
  H     18.550000   18.680000   12.640000
  H     19.160000   19.710000   14.040000
  H     20.000000   21.170000   12.470000
  H     19.910000   20.030000   11.200000
  H     22.140000   20.770000   12.760000
  H     22.030000   19.610000   11.580000
  H     22.060000   18.980000   14.560000
  H     22.610000   18.090000   13.110000
  H     20.420000   17.680000   14.660000
  H     20.460000   17.160000   12.950000
  C     17.850000   22.880000   16.570000
  C     16.410000   23.250000   16.990000
  C     15.920000   24.430000   16.030000
  C     17.140000   24.820000   15.190000
  C     17.990000   23.580000   15.150000
  H     17.950000   21.780000   16.430000
  H     18.660000   23.180000   17.310000
  H     16.400000   23.650000   17.970000
  H     15.730000   22.410000   16.890000
  H     15.530000   25.330000   16.550000
  H     15.120000   24.110000   15.360000
  H     17.790000   25.670000   15.470000
  H     16.810000   24.990000   14.190000
  H     19.090000   23.650000   14.910000
  H     17.620000   22.870000   14.440000
  C     18.470000   17.820000   18.990000
  C     18.730000   17.160000   20.310000
  C     17.710000   17.570000   21.320000
  C     16.810000   18.620000   20.670000
  C     17.140000   18.670000   19.180000
  H     18.400000   17.010000   18.220000
  H     19.270000   18.480000   18.670000
  H     19.760000   17.240000   20.670000
  H     18.550000   16.070000   20.240000
  H     18.190000   18.030000   22.210000
  H     17.030000   16.700000   21.560000
  H     16.990000   19.560000   21.260000
  H     15.840000   18.400000   20.890000
  H     17.160000   19.680000   18.710000
  H     16.250000   18.190000   18.640000
  C     24.030000   18.300000   23.060000
  C     22.520000   18.000000   22.770000
  C     22.160000   18.910000   21.610000
  C     23.290000   19.860000   21.320000
  C     24.380000   19.650000   22.320000
  H     24.740000   17.500000   22.730000
  H     24.120000   18.410000   24.180000
  H     21.770000   18.010000   23.590000
  H     22.510000   16.950000   22.400000
  H     21.310000   19.460000   21.880000
  H     21.890000   18.380000   20.640000
  H     22.900000   20.890000   21.410000
  H     23.610000   19.710000   20.290000
  H     24.300000   20.470000   23.040000
  H     25.390000   19.560000   21.880000
  C     23.380000   27.000000   17.560000
  C     23.470000   26.120000   18.790000
  C     24.860000   25.340000   18.680000
  C     25.420000   25.640000   17.240000
  C     24.580000   26.720000   16.610000
  H     23.350000   28.020000   17.800000
  H     22.360000   26.950000   17.090000
  H     22.570000   25.440000   18.740000
  H     23.320000   26.660000   19.710000
  H     24.760000   24.270000   18.820000
  H     25.640000   25.590000   19.420000
  H     25.340000   24.700000   16.690000
  H     26.490000   25.900000   17.300000
  H     24.220000   26.390000   15.600000
  H     25.180000   27.590000   16.320000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   40.836982   41.403900   30.178926
   1 C     6.0000    0    12.011   39.192920   39.476379   31.463940
   2 C     6.0000    0    12.011   39.533071   39.778735   34.298529
   3 C     6.0000    0    12.011   41.441694   41.800742   34.808755
   4 C     6.0000    0    12.011   42.424352   42.877886   32.257625
   5 H     1.0000    0     1.008   39.740941   42.896783   29.252961
   6 H     1.0000    0     1.008   42.008612   40.383447   28.799426
   7 H     1.0000    0     1.008   39.438584   37.567756   30.897022
   8 H     1.0000    0     1.008   37.378783   40.137783   30.972611
   9 H     1.0000    0     1.008   40.232269   38.153571   35.186701
  10 H     1.0000    0     1.008   37.681139   40.251167   35.111112
  11 H     1.0000    0     1.008   43.085756   40.931468   35.564646
  12 H     1.0000    0     1.008   40.685804   43.236934   36.055975
  13 H     1.0000    0     1.008   44.540845   42.632222   31.785194
  14 H     1.0000    0     1.008   42.178687   44.880996   31.974166
  15 C     6.0000    0    12.011   36.717379   36.131564   24.849899
  16 C     6.0000    0    12.011   38.077982   38.021290   23.130248
  17 C     6.0000    0    12.011   40.874776   37.511064   23.659371
  18 C     6.0000    0    12.011   41.328311   35.356776   25.567995
  19 C     6.0000    0    12.011   38.739386   34.128454   25.700275
  20 H     1.0000    0     1.008   35.054420   35.300084   23.886138
  21 H     1.0000    0     1.008   36.207153   37.246502   26.531755
  22 H     1.0000    0     1.008   37.794523   40.005502   23.564885
  23 H     1.0000    0     1.008   37.624447   37.851214   21.164933
  24 H     1.0000    0     1.008   41.838537   39.249612   24.112905
  25 H     1.0000    0     1.008   41.630667   37.057529   21.883029
  26 H     1.0000    0     1.008   41.687359   35.867002   27.514413
  27 H     1.0000    0     1.008   42.726708   34.185146   24.774310
  28 H     1.0000    0     1.008   38.588208   33.410358   27.703385
  29 H     1.0000    0     1.008   38.663797   32.427700   24.471953
  30 C     6.0000    0    12.011   33.731611   43.236934   31.312762
  31 C     6.0000    0    12.011   31.010406   43.936133   32.106447
  32 C     6.0000    0    12.011   30.084440   46.166009   30.292310
  33 C     6.0000    0    12.011   32.389906   46.903003   28.704940
  34 C     6.0000    0    12.011   33.996173   44.559742   28.629351
  35 H     1.0000    0     1.008   33.920584   41.158235   31.048200
  36 H     1.0000    0     1.008   35.262290   43.803852   32.711159
  37 H     1.0000    0     1.008   30.991509   44.692023   33.958379
  38 H     1.0000    0     1.008   29.725392   42.348763   31.917474
  39 H     1.0000    0     1.008   29.347447   47.866763   31.274968
  40 H     1.0000    0     1.008   28.572659   45.561297   29.026193
  41 H     1.0000    0     1.008   33.618228   48.509270   29.234063
  42 H     1.0000    0     1.008   31.766296   47.224256   26.815214
  43 H     1.0000    0     1.008   36.074872   44.692023   28.175817
  44 H     1.0000    0     1.008   33.296974   43.218037   27.287645
  45 C     6.0000    0    12.011   34.903242   33.674920   35.885899
  46 C     6.0000    0    12.011   35.394570   32.427700   38.380338
  47 C     6.0000    0    12.011   33.467050   33.202488   40.288961
  48 C     6.0000    0    12.011   31.766296   35.186701   39.060639
  49 C     6.0000    0    12.011   32.389906   35.281187   36.244947
  50 H     1.0000    0     1.008   34.770961   32.144242   34.430810
  51 H     1.0000    0     1.008   36.415023   34.922139   35.281187
  52 H     1.0000    0     1.008   37.340988   32.578879   39.060639
  53 H     1.0000    0     1.008   35.054420   30.367899   38.248057
  54 H     1.0000    0     1.008   34.374118   34.071762   41.970817
  55 H     1.0000    0     1.008   32.182036   31.558426   40.742495
  56 H     1.0000    0     1.008   32.106447   36.963043   40.175578
  57 H     1.0000    0     1.008   29.933262   34.770961   39.476379
  58 H     1.0000    0     1.008   32.427700   37.189810   35.356776
  59 H     1.0000    0     1.008   30.708050   34.374118   35.224495
  60 C     6.0000    0    12.011   45.410119   34.581988   43.577085
  61 C     6.0000    0    12.011   42.556633   34.015070   43.029064
  62 C     6.0000    0    12.011   41.876331   35.734721   40.836982
  63 C     6.0000    0    12.011   44.011722   37.529961   40.288961
  64 C     6.0000    0    12.011   46.071523   37.133119   42.178687
  65 H     1.0000    0     1.008   46.751825   33.070207   42.953475
  66 H     1.0000    0     1.008   45.580194   34.789858   45.693578
  67 H     1.0000    0     1.008   41.139338   34.033968   44.578639
  68 H     1.0000    0     1.008   42.537735   32.030858   42.329865
  69 H     1.0000    0     1.008   40.270064   36.774071   41.347208
  70 H     1.0000    0     1.008   41.366105   34.733166   39.003947
  71 H     1.0000    0     1.008   43.274728   39.476379   40.459037
  72 H     1.0000    0     1.008   44.616434   37.246502   38.342543
  73 H     1.0000    0     1.008   45.920345   38.682694   43.539290
  74 H     1.0000    0     1.008   47.980147   36.963043   41.347208
  75 C     6.0000    0    12.011   44.181797   51.022606   33.183591
  76 C     6.0000    0    12.011   44.351872   49.359647   35.507954
  77 C     6.0000    0    12.011   46.978592   47.885660   35.300084
  78 C     6.0000    0    12.011   48.036838   48.452578   32.578879
  79 C     6.0000    0    12.011   46.449468   50.493482   31.388351
  80 H     1.0000    0     1.008   44.125105   52.950126   33.637125
  81 H     1.0000    0     1.008   42.254276   50.928119   32.295420
  82 H     1.0000    0     1.008   42.651119   48.074633   35.413468
  83 H     1.0000    0     1.008   44.068413   50.380099   37.246502
  84 H     1.0000    0     1.008   46.789619   45.863653   35.564646
  85 H     1.0000    0     1.008   48.452578   48.358092   36.698482
  86 H     1.0000    0     1.008   47.885660   46.676236   31.539529
  87 H     1.0000    0     1.008   50.058845   48.943907   32.692262
  88 H     1.0000    0     1.008   45.769167   49.869873   29.479728
  89 H     1.0000    0     1.008   47.583304   52.137544   30.840331

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.503229856010     0.00000000     0.00000000
 C      2   1   0     1.519210321187   107.85473272     0.00000000
 C      3   2   1     1.495961229444   109.48298896   357.83367448
 C      4   3   2     1.554927651050   109.34663582   359.66938895
 H      1   2   3     1.095718942065   112.65353233   249.31817306
 H      1   2   3     1.099499886312   107.06409113   127.22690978
 H      2   1   3     1.061602562167   116.54184932   233.89987819
 H      2   1   3     1.054371850914   100.96224656   113.63898894
 H      3   2   1     1.047568613505   113.47644783   240.23324259
 H      3   2   1     1.098999545041   107.73541029   119.41983938
 H      4   3   2     1.062308806327   108.12964439   249.11313848
 H      4   3   2     1.083143573124   111.25481323   125.55230487
 H      5   4   3     1.154902593295   118.09861057   242.90207831
 H      5   4   3     1.078424777163   116.15244592   122.13757866
 C      8   2   1     3.590431728915   113.83684074   284.72601506
 C     16   8   2     1.531828972177   101.69877241    57.77764141
 C     17  16   8     1.530261415576   103.33869947    53.97362675
 C     18  17  16     1.541849538703   113.63189246     1.46310942
 C     19  18  17     1.517992094841   101.90690311    13.52122018
 H     16   8   2     1.108196733437   144.35919334   261.13718363
 H     16   8   2     1.101408189546    42.67098917   319.41976173
 H     17  16   8     1.085311015332   116.14976046   299.10796349
 H     17  16   8     1.071120908208   114.62217299   176.50357127
 H     18  17  16     1.078934659745   110.32927668   231.61708993
 H     18  17  16     1.049380769788   104.18817873   122.39888795
 H     19  18  17     1.081619156635   117.81203298   261.97938574
 H     19  18  17     1.052805775060   106.46933582   132.81242120
 H     20  19  18     1.128893263334   104.55996227   212.23761252
 H     20  19  18     1.110900535602   110.63542946    98.63013038
 C      9   2   1     2.539074634586   152.74937307   287.52156956
 C     31   9   2     1.544959546396   151.93789613   249.16819643
 C     32  31   9     1.598155186457   107.41563309   206.05087482
 C     33  32  31     1.531698403734   105.85564992   353.67634254
 C     34  33  32     1.503894943139   104.76340043    26.04587261
 H     31   9   2     1.113373252777    44.32955835   216.49969646
 H     31   9   2     1.137409337046    71.04469020   357.11401348
 H     32  31   9     1.058536725863   110.54758845    90.93196808
 H     32  31   9     1.085357084097   111.93542630   325.54875563
 H     33  32  31     1.110180165559   115.14523800   232.84008660
 H     33  32  31     1.091466902842   112.14749232   112.15231543
 H     34  33  32     1.106074138564   121.66266863   263.56586140
 H     34  33  32     1.066677083282   107.95647700   139.07723706
 H     35  34  33     1.128051417268   120.37370894   200.71646789
 H     35  34  33     1.070093453863   111.67178275    78.79788786
 C     10   3   2     3.702188541930   107.53832330   281.81272730
 C     46  10   3     1.498532615594   103.75801958   216.30264416
 C     47  46  10     1.492849624041   110.88210365   111.15237915
 C     48  47  46     1.528070678994   107.65903223   355.58764356
 C     49  48  47     1.526925014531   108.07712298     9.66034981
 H     46  10   3     1.119776763467   116.22899934    98.74650504
 H     46  10   3     1.085357084097    11.42322479    66.34131913
 H     47  46  10     1.094029250066   114.89759852   340.63231916
 H     47  46  10     1.106977867891   110.47275684   223.07394345
 H     48  47  46     1.110900535602   111.13253991   237.37961888
 H     48  47  46     1.130000000000   110.08457755   109.94732425
 H     49  48  47     1.124322017929   104.89084384   244.44080312
 H     49  48  47     1.018675610781   108.69732445   135.17407775
 H     50  49  48     1.114181313791   116.43591008   219.83969152
 H     50  49  48     1.146342008303   106.15092193   108.09527483
 C     53  47  46     5.006855300486   167.28416428   108.85615825
 C     61  53  47     1.566588650540    18.02328198    36.45969789
 C     62  61  53     1.517662676618   104.79162866   311.29730634
 C     63  62  61     1.504493270174   110.35183905   352.13729052
 C     64  63  62     1.494054885203   109.28031885   356.97008623
 H     61  53  47     1.119374825516   104.41272557   164.15750609
 H     61  53  47     1.128981842192   124.20539388    39.85119120
 H     62  61  53     1.111305538545   120.80975334   181.70287259
 H     62  61  53     1.113328343302   104.52393445    64.80831311
 H     63  62  61     1.047807234180   108.07182949   232.89605072
 H     63  62  61     1.137848847607   115.37739422   114.79201588
 H     64  63  62     1.105033936130   107.92588458   237.95495996
 H     64  63  62     1.088944443027   108.42466472   121.19599168
 H     65  64  63     1.094166349327   106.36506937   257.34388516
 H     65  64  63     1.105350623106   114.30771869   132.00726263
 C     15   5   4     3.477887289721   148.88966733    78.47631614
 C     76  15   5     1.515057754675    67.95867856   320.52709273
 C     77  76  15     1.597685826438   106.22164173    83.62075603
 C     78  77  76     1.573912322844   106.22952141   350.94190756
 C     79  78  77     1.506286825276   108.71792384     9.79698011
 H     76  15   5     1.048284312579   160.50488780   225.47621194
 H     76  15   5     1.124188596277    66.73197592   193.25125307
 H     77  76  15     1.129114697451   105.45628923   323.03848501
 H     77  76  15     1.077265055592   113.19770888   210.91108950
 H     78  77  76     1.083743512091   113.13149920   230.37632986
 H     78  77  76     1.103856874780   117.26045248   112.50602490
 H     79  78  77     1.092016483392   105.70376327   250.03923361
 H     79  78  77     1.102769241501   109.90056578   134.26739096
 H     80  79  78     1.121873433147   110.15641047   232.36928830
 H     80  79  78     1.095901455424   111.99704983   122.20557467

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.840692744193     0.00000000     0.00000000
 C      2   1   0     2.870891446869   107.85473272     0.00000000
 C      3   2   1     2.826957030614   109.48298896   357.83367448
 C      4   3   2     2.938387418546   109.34663582   359.66938895
 H      1   2   3     2.070608720253   112.65353233   249.31817306
 H      1   2   3     2.077753669407   107.06409113   127.22690978
 H      2   1   3     2.006138105565   116.54184932   233.89987819
 H      2   1   3     1.992474041543   100.96224656   113.63898894
 H      3   2   1     1.979617786015   113.47644783   240.23324259
 H      3   2   1     2.076808161431   107.73541029   119.41983938
 H      4   3   2     2.007472713611   108.12964439   249.11313848
 H      4   3   2     2.046844716921   111.25481323   125.55230487
 H      5   4   3     2.182449612683   118.09861057   242.90207831
 H      5   4   3     2.037927484874   116.15244592   122.13757866
 C      8   2   1     6.784932670191   113.83684074   284.72601506
 C     16   8   2     2.894737241420   101.69877241    57.77764141
 C     17  16   8     2.891774988745   103.33869947    53.97362675
 C     18  17  16     2.913673367862   113.63189246     1.46310942
 C     19  18  17     2.868589332707   101.90690311    13.52122018
 H     16   8   2     2.094188328702   144.35919334   261.13718363
 H     16   8   2     2.081359839901    42.67098917   319.41976173
 H     17  16   8     2.050940589105   116.14976046   299.10796349
 H     17  16   8     2.024125172830   114.62217299   176.50357127
 H     18  17  16     2.038891023314   110.32927668   231.61708993
 H     18  17  16     1.983042265102   104.18817873   122.39888795
 H     19  18  17     2.043963987243   117.81203298   261.97938574
 H     19  18  17     1.989514587074   106.46933582   132.81242120
 H     20  19  18     2.133299102129   104.55996227   212.23761252
 H     20  19  18     2.099297774314   110.63542946    98.63013038
 C      9   2   1     4.798155692954   152.74937307   287.52156956
 C     31   9   2     2.919550430676   151.93789613   249.16819643
 C     32  31   9     3.020075621910   107.41563309   206.05087482
 C     33  32  31     2.894490502821   105.85564992   353.67634254
 C     34  33  32     2.841949576722   104.76340043    26.04587261
 H     31   9   2     2.103970532582    44.32955835   216.49969646
 H     31   9   2     2.149392149182    71.04469020   357.11401348
 H     32  31   9     2.000344514578   110.54758845    90.93196808
 H     32  31   9     2.051027646455   111.93542630   325.54875563
 H     33  32  31     2.097936472217   115.14523800   232.84008660
 H     33  32  31     2.062573530611   112.14749232   112.15231543
 H     34  33  32     2.090177205699   121.66266863   263.56586140
 H     34  33  32     2.015727560734   107.95647700   139.07723706
 H     35  34  33     2.131708243618   120.37370894   200.71646789
 H     35  34  33     2.022183565503   111.67178275    78.79788786
 C     10   3   2     6.996122440390   107.53832330   281.81272730
 C     46  10   3     2.831816246222   103.75801958   216.30264416
 C     47  46  10     2.821076948565   110.88210365   111.15237915
 C     48  47  46     2.887635096573   107.65903223   355.58764356
 C     49  48  47     2.885470104497   108.07712298     9.66034981
 H     46  10   3     2.116071414081   116.22899934    98.74650504
 H     46  10   3     2.051027646455    11.42322479    66.34131913
 H     47  46  10     2.067415665124   114.89759852   340.63231916
 H     47  46  10     2.091885006626   110.47275684   223.07394345
 H     48  47  46     2.099297774314   111.13253991   237.37961888
 H     48  47  46     2.135390531331   110.08457755   109.94732425
 H     49  48  47     2.124660700224   104.89084384   244.44080312
 H     49  48  47     1.925017923681   108.69732445   135.17407775
 H     50  49  48     2.105497546597   116.43591008   219.83969152
 H     50  49  48     2.166272451502   106.15092193   108.09527483
 C     53  47  46     9.461585310090   167.28416428   108.85615825
 C     61  53  47     2.960423514029    18.02328198    36.45969789
 C     62  61  53     2.867966822482   104.79162866   311.29730634
 C     63  62  61     2.843080250957   110.35183905   352.13729052
 C     64  63  62     2.823354562081   109.28031885   356.97008623
 H     61  53  47     2.115311861432   104.41272557   164.15750609
 H     61  53  47     2.133466491913   124.20539388    39.85119120
 H     62  61  53     2.100063118959   120.80975334   181.70287259
 H     62  61  53     2.103885665973   104.52393445    64.80831311
 H     63  62  61     1.980068713742   108.07182949   232.89605072
 H     63  62  61     2.150222703775   115.37739422   114.79201588
 H     64  63  62     2.088211507976   107.92588458   237.95495996
 H     64  63  62     2.057806772377   108.42466472   121.19599168
 H     65  64  63     2.067674745181   106.36506937   257.34388516
 H     65  64  63     2.088809959629   114.30771869   132.00726263
 C     15   5   4     6.572254502218   148.88966733    78.47631614
 C     76  15   5     2.863044233409    67.95867856   320.52709273
 C     77  76  15     3.019188660015   106.22164173    83.62075603
 C     78  77  76     2.974263248979   106.22952141   350.94190756
 C     79  78  77     2.846469578905   108.71792384     9.79698011
 H     76  15   5     1.980970261261   160.50488780   225.47621194
 H     76  15   5     2.124408569842    66.73197592   193.25125307
 H     77  76  15     2.133717551968   105.45628923   323.03848501
 H     77  76  15     2.035735928713   113.19770888   210.91108950
 H     78  77  76     2.047978437267   113.13149920   230.37632986
 H     78  77  76     2.085987184381   117.26045248   112.50602490
 H     79  78  77     2.063612087339   105.70376327   250.03923361
 H     79  78  77     2.083931855348   109.90056578   134.26739096
 H     80  79  78     2.120033545569   110.15641047   232.36928830
 H     80  79  78     2.070953620517   111.99704983   122.20557467

---------------------
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             ...     81999
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    147844
          la=0 lb=0:  28804 shell pairs
          la=1 lb=0:  25980 shell pairs
          la=1 lb=1:   5914 shell pairs
          la=2 lb=0:   9424 shell pairs
          la=2 lb=1:   4189 shell pairs
          la=2 lb=2:    748 shell pairs
          la=3 lb=0:   4280 shell pairs
          la=3 lb=1:   1885 shell pairs
          la=3 lb=2:    638 shell pairs
          la=3 lb=3:    137 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2938.658856797636 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 117.6 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            ....   2938.6588567976 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                        ... 4.993e-05
Time for diagonalization                   ...    0.304 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.274 sec
Total time needed                          ...    0.589 sec

Time for model grid setup =    0.870 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                  ...    46847
Total number of batches                      ...      790
Average number of points per batch           ...       59
Average number of grid points per atom       ...      521
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                  ...    95269
Total number of batches                      ...     1529
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1059
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                  ...   205433
Total number of batches                      ...     3258
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2283
UseSFitting                                  ... on

Time for X-Grid setup             =    4.277 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4087461229   0.000000000000 0.03439496  0.00042614  0.2274013 0.7000
  1  -1170.0542332311  -0.645487108236 0.02809560  0.00034168  0.1630444 0.7000
                               ***Turning on DIIS***
  2  -1170.4344661350  -0.380232903928 0.02066438  0.00022794  0.1209274 0.7000
  3  -1174.7937585294  -4.359292394343 0.05158665  0.00049711  0.0890735 0.0000
  4  -1170.9859125090   3.807846020318 0.00553219  0.00009129  0.0078132 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  -1171.24117021  -0.2552576988  0.001051  0.001051  0.002239  0.000040
               *** Restarting incremental Fock matrix formation ***
  6  -1171.21169851   0.0294716960  0.000352  0.000431  0.002576  0.000035
  7  -1171.21182975  -0.0001312395  0.000159  0.000338  0.000911  0.000014
  8  -1171.21184989  -0.0000201353  0.000051  0.000051  0.000329  0.000004
  9  -1171.21185112  -0.0000012350  0.000010  0.000011  0.000038  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.530023928 Eh
New exchange energy                            =   -177.530109535 Eh
Exchange energy change after final integration =     -0.000085606 Eh
Total energy after final integration           =  -1171.211936675 Eh
Final COS-X integration done in                =    41.531 sec

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

Total Energy       :        -1171.21193667 Eh          -31870.29705 eV

Components:
Nuclear Repulsion  :         2938.65885680 Eh           79964.97283 eV
Electronic Energy  :        -4109.87079347 Eh         -111835.26989 eV
One Electron Energy:        -7430.23549720 Eh         -202186.98687 eV
Two Electron Energy:         3320.36470373 Eh           90351.71698 eV
Max COSX asymmetry :            0.00000646 Eh               0.00018 eV

Virial components:
Potential Energy   :        -2341.79706628 Eh          -63723.53782 eV
Kinetic Energy     :         1170.58512961 Eh           31853.24076 eV
Virial Ratio       :            2.00053546


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

  Last Energy change         ...    5.3171e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.8866e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0023e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.3293e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.6807e-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     -11.222533      -305.3806 
   1   2.0000     -11.222275      -305.3736 
   2   2.0000     -11.221826      -305.3614 
   3   2.0000     -11.218519      -305.2714 
   4   2.0000     -11.216739      -305.2230 
   5   2.0000     -11.216144      -305.2068 
   6   2.0000     -11.215537      -305.1903 
   7   2.0000     -11.215381      -305.1860 
   8   2.0000     -11.214963      -305.1747 
   9   2.0000     -11.214860      -305.1718 
  10   2.0000     -11.213259      -305.1283 
  11   2.0000     -11.212848      -305.1171 
  12   2.0000     -11.212453      -305.1063 
  13   2.0000     -11.212407      -305.1051 
  14   2.0000     -11.211840      -305.0897 
  15   2.0000     -11.209028      -305.0132 
  16   2.0000     -11.207972      -304.9844 
  17   2.0000     -11.207514      -304.9720 
  18   2.0000     -11.207004      -304.9581 
  19   2.0000     -11.204840      -304.8992 
  20   2.0000     -11.203152      -304.8533 
  21   2.0000     -11.202494      -304.8354 
  22   2.0000     -11.202469      -304.8347 
  23   2.0000     -11.201719      -304.8143 
  24   2.0000     -11.200942      -304.7931 
  25   2.0000     -11.200173      -304.7722 
  26   2.0000     -11.199136      -304.7440 
  27   2.0000     -11.196138      -304.6624 
  28   2.0000     -11.195570      -304.6469 
  29   2.0000     -11.190637      -304.5127 
  30   2.0000      -1.112633       -30.2763 
  31   2.0000      -1.111834       -30.2545 
  32   2.0000      -1.111378       -30.2421 
  33   2.0000      -1.109871       -30.2011 
  34   2.0000      -1.106170       -30.1004 
  35   2.0000      -1.098542       -29.8928 
  36   2.0000      -0.971826       -26.4447 
  37   2.0000      -0.970542       -26.4098 
  38   2.0000      -0.967264       -26.3206 
  39   2.0000      -0.965578       -26.2747 
  40   2.0000      -0.964507       -26.2456 
  41   2.0000      -0.963960       -26.2307 
  42   2.0000      -0.956071       -26.0160 
  43   2.0000      -0.955025       -25.9876 
  44   2.0000      -0.951594       -25.8942 
  45   2.0000      -0.949367       -25.8336 
  46   2.0000      -0.948092       -25.7989 
  47   2.0000      -0.947324       -25.7780 
  48   2.0000      -0.776944       -21.1417 
  49   2.0000      -0.775959       -21.1149 
  50   2.0000      -0.775675       -21.1072 
  51   2.0000      -0.770851       -20.9759 
  52   2.0000      -0.770303       -20.9610 
  53   2.0000      -0.769779       -20.9468 
  54   2.0000      -0.768559       -20.9136 
  55   2.0000      -0.767193       -20.8764 
  56   2.0000      -0.764904       -20.8141 
  57   2.0000      -0.762156       -20.7393 
  58   2.0000      -0.758531       -20.6407 
  59   2.0000      -0.750823       -20.4309 
  60   2.0000      -0.669087       -18.2068 
  61   2.0000      -0.659309       -17.9407 
  62   2.0000      -0.656184       -17.8557 
  63   2.0000      -0.652950       -17.7677 
  64   2.0000      -0.650078       -17.6895 
  65   2.0000      -0.645335       -17.5605 
  66   2.0000      -0.642621       -17.4866 
  67   2.0000      -0.639833       -17.4107 
  68   2.0000      -0.636636       -17.3238 
  69   2.0000      -0.636102       -17.3092 
  70   2.0000      -0.634662       -17.2700 
  71   2.0000      -0.628663       -17.1068 
  72   2.0000      -0.589280       -16.0351 
  73   2.0000      -0.581098       -15.8125 
  74   2.0000      -0.578269       -15.7355 
  75   2.0000      -0.573830       -15.6147 
  76   2.0000      -0.570039       -15.5116 
  77   2.0000      -0.568085       -15.4584 
  78   2.0000      -0.567066       -15.4306 
  79   2.0000      -0.564232       -15.3535 
  80   2.0000      -0.563458       -15.3325 
  81   2.0000      -0.560863       -15.2619 
  82   2.0000      -0.557111       -15.1598 
  83   2.0000      -0.548436       -14.9237 
  84   2.0000      -0.493062       -13.4169 
  85   2.0000      -0.488332       -13.2882 
  86   2.0000      -0.485322       -13.2063 
  87   2.0000      -0.484381       -13.1807 
  88   2.0000      -0.482165       -13.1204 
  89   2.0000      -0.481896       -13.1131 
  90   2.0000      -0.480640       -13.0789 
  91   2.0000      -0.479570       -13.0498 
  92   2.0000      -0.478840       -13.0299 
  93   2.0000      -0.477600       -12.9961 
  94   2.0000      -0.473956       -12.8970 
  95   2.0000      -0.473294       -12.8790 
  96   2.0000      -0.471225       -12.8227 
  97   2.0000      -0.468564       -12.7503 
  98   2.0000      -0.467626       -12.7247 
  99   2.0000      -0.465680       -12.6718 
 100   2.0000      -0.464607       -12.6426 
 101   2.0000      -0.461810       -12.5665 
 102   2.0000      -0.458975       -12.4894 
 103   2.0000      -0.457559       -12.4508 
 104   2.0000      -0.456234       -12.4147 
 105   2.0000      -0.455657       -12.3991 
 106   2.0000      -0.453795       -12.3484 
 107   2.0000      -0.452907       -12.3242 
 108   2.0000      -0.450733       -12.2651 
 109   2.0000      -0.443215       -12.0605 
 110   2.0000      -0.442853       -12.0506 
 111   2.0000      -0.441644       -12.0177 
 112   2.0000      -0.438937       -11.9441 
 113   2.0000      -0.435691       -11.8558 
 114   2.0000      -0.434528       -11.8241 
 115   2.0000      -0.431422       -11.7396 
 116   2.0000      -0.430712       -11.7203 
 117   2.0000      -0.426383       -11.6025 
 118   2.0000      -0.423464       -11.5230 
 119   2.0000      -0.422690       -11.5020 
 120   0.0000       0.107307         2.9200 
 121   0.0000       0.118938         3.2365 
 122   0.0000       0.125697         3.4204 
 123   0.0000       0.131436         3.5766 
 124   0.0000       0.136873         3.7245 
 125   0.0000       0.142587         3.8800 
 126   0.0000       0.148289         4.0352 
 127   0.0000       0.150736         4.1017 
 128   0.0000       0.155392         4.2284 
 129   0.0000       0.155914         4.2426 
 130   0.0000       0.158881         4.3234 
 131   0.0000       0.161150         4.3851 
 132   0.0000       0.165616         4.5067 
 133   0.0000       0.167455         4.5567 
 134   0.0000       0.174851         4.7579 
 135   0.0000       0.178564         4.8590 
 136   0.0000       0.180958         4.9241 
 137   0.0000       0.181753         4.9457 
 138   0.0000       0.185974         5.0606 
 139   0.0000       0.186441         5.0733 
 140   0.0000       0.190696         5.1891 
 141   0.0000       0.191469         5.2101 
 142   0.0000       0.196135         5.3371 
 143   0.0000       0.197170         5.3653 
 144   0.0000       0.199472         5.4279 
 145   0.0000       0.201079         5.4716 
 146   0.0000       0.202938         5.5222 
 147   0.0000       0.204645         5.5687 
 148   0.0000       0.205970         5.6047 
 149   0.0000       0.207672         5.6510 
 150   0.0000       0.208244         5.6666 
 151   0.0000       0.209908         5.7119 
 152   0.0000       0.218419         5.9435 
 153   0.0000       0.220667         6.0047 
 154   0.0000       0.221632         6.0309 
 155   0.0000       0.229450         6.2436 
 156   0.0000       0.237363         6.4590 
 157   0.0000       0.241329         6.5669 
 158   0.0000       0.241833         6.5806 
 159   0.0000       0.243548         6.6273 
 160   0.0000       0.248994         6.7755 
 161   0.0000       0.253852         6.9077 
 162   0.0000       0.255836         6.9617 
 163   0.0000       0.257555         7.0084 
 164   0.0000       0.259480         7.0608 
 165   0.0000       0.261279         7.1098 
 166   0.0000       0.264521         7.1980 
 167   0.0000       0.266438         7.2502 
 168   0.0000       0.269472         7.3327 
 169   0.0000       0.274697         7.4749 
 170   0.0000       0.275691         7.5019 
 171   0.0000       0.277984         7.5643 
 172   0.0000       0.281182         7.6513 
 173   0.0000       0.283785         7.7222 
 174   0.0000       0.284577         7.7437 
 175   0.0000       0.286901         7.8070 
 176   0.0000       0.288473         7.8498 
 177   0.0000       0.289288         7.8719 
 178   0.0000       0.291036         7.9195 
 179   0.0000       0.295346         8.0368 
 180   0.0000       0.296497         8.0681 
 181   0.0000       0.298789         8.1304 
 182   0.0000       0.303200         8.2505 
 183   0.0000       0.303761         8.2658 
 184   0.0000       0.306029         8.3275 
 185   0.0000       0.309230         8.4146 
 186   0.0000       0.312727         8.5097 
 187   0.0000       0.315399         8.5824 
 188   0.0000       0.318673         8.6715 
 189   0.0000       0.320912         8.7325 
 190   0.0000       0.323239         8.7958 
 191   0.0000       0.325000         8.8437 
 192   0.0000       0.329559         8.9678 
 193   0.0000       0.331029         9.0077 
 194   0.0000       0.332817         9.0564 
 195   0.0000       0.334483         9.1017 
 196   0.0000       0.336658         9.1609 
 197   0.0000       0.339052         9.2261 
 198   0.0000       0.341255         9.2860 
 199   0.0000       0.345306         9.3962 
 200   0.0000       0.347233         9.4487 
 201   0.0000       0.350886         9.5481 
 202   0.0000       0.354307         9.6412 
 203   0.0000       0.357004         9.7146 
 204   0.0000       0.359064         9.7706 
 205   0.0000       0.360651         9.8138 
 206   0.0000       0.363402         9.8887 
 207   0.0000       0.365048         9.9334 
 208   0.0000       0.366806         9.9813 
 209   0.0000       0.372397        10.1335 
 210   0.0000       0.374830        10.1996 
 211   0.0000       0.379266        10.3204 
 212   0.0000       0.382337        10.4039 
 213   0.0000       0.389133        10.5889 
 214   0.0000       0.393785        10.7154 
 215   0.0000       0.396326        10.7846 
 216   0.0000       0.399948        10.8831 
 217   0.0000       0.401296        10.9198 
 218   0.0000       0.401596        10.9280 
 219   0.0000       0.405379        11.0309 
 220   0.0000       0.407856        11.0983 
 221   0.0000       0.410982        11.1834 
 222   0.0000       0.416901        11.3445 
 223   0.0000       0.421847        11.4790 
 224   0.0000       0.425827        11.5873 
 225   0.0000       0.429207        11.6793 
 226   0.0000       0.431743        11.7483 
 227   0.0000       0.434189        11.8149 
 228   0.0000       0.435907        11.8616 
 229   0.0000       0.441084        12.0025 
 230   0.0000       0.443136        12.0583 
 231   0.0000       0.445699        12.1281 
 232   0.0000       0.450148        12.2491 
 233   0.0000       0.459033        12.4909 
 234   0.0000       0.466233        12.6868 
 235   0.0000       0.467804        12.7296 
 236   0.0000       0.469247        12.7688 
 237   0.0000       0.472982        12.8705 
 238   0.0000       0.484919        13.1953 
 239   0.0000       0.488700        13.2982 
 240   0.0000       0.489623        13.3233 
 241   0.0000       0.493167        13.4198 
 242   0.0000       0.495693        13.4885 
 243   0.0000       0.496861        13.5203 
 244   0.0000       0.498796        13.5729 
 245   0.0000       0.503275        13.6948 
 246   0.0000       0.512080        13.9344 
 247   0.0000       0.512582        13.9481 
 248   0.0000       0.517271        14.0757 
 249   0.0000       0.520370        14.1600 
 250   0.0000       0.523120        14.2348 
 251   0.0000       0.525163        14.2904 
 252   0.0000       0.525703        14.3051 
 253   0.0000       0.527631        14.3576 
 254   0.0000       0.530948        14.4478 
 255   0.0000       0.533171        14.5083 
 256   0.0000       0.533640        14.5211 
 257   0.0000       0.538160        14.6441 
 258   0.0000       0.542504        14.7623 
 259   0.0000       0.544791        14.8245 
 260   0.0000       0.551721        15.0131 
 261   0.0000       0.554237        15.0815 
 262   0.0000       0.555175        15.1071 
 263   0.0000       0.556384        15.1400 
 264   0.0000       0.558494        15.1974 
 265   0.0000       0.563325        15.3289 
 266   0.0000       0.565438        15.3864 
 267   0.0000       0.567699        15.4479 
 268   0.0000       0.567965        15.4551 
 269   0.0000       0.570979        15.5371 
 270   0.0000       0.574459        15.6318 
 271   0.0000       0.575321        15.6553 
 272   0.0000       0.577650        15.7187 
 273   0.0000       0.579911        15.7802 
 274   0.0000       0.582571        15.8526 
 275   0.0000       0.583627        15.8813 
 276   0.0000       0.586648        15.9635 
 277   0.0000       0.588496        16.0138 
 278   0.0000       0.589247        16.0342 
 279   0.0000       0.592097        16.1118 
 280   0.0000       0.592721        16.1288 
 281   0.0000       0.595025        16.1914 
 282   0.0000       0.596110        16.2210 
 283   0.0000       0.597294        16.2532 
 284   0.0000       0.599795        16.3212 
 285   0.0000       0.602934        16.4067 
 286   0.0000       0.603540        16.4232 
 287   0.0000       0.605089        16.4653 
 288   0.0000       0.606654        16.5079 
 289   0.0000       0.607905        16.5419 
 290   0.0000       0.610497        16.6125 
 291   0.0000       0.613469        16.6934 
 292   0.0000       0.613984        16.7073 
 293   0.0000       0.616663        16.7803 
 294   0.0000       0.617471        16.8022 
 295   0.0000       0.620220        16.8770 
 296   0.0000       0.622004        16.9256 
 297   0.0000       0.623336        16.9618 
 298   0.0000       0.624208        16.9856 
 299   0.0000       0.626317        17.0430 
 300   0.0000       0.629894        17.1403 
 301   0.0000       0.630664        17.1612 
 302   0.0000       0.633010        17.2251 
 303   0.0000       0.635696        17.2982 
 304   0.0000       0.636082        17.3087 
 305   0.0000       0.641361        17.4523 
 306   0.0000       0.642367        17.4797 
 307   0.0000       0.644295        17.5321 
 308   0.0000       0.649207        17.6658 
 309   0.0000       0.651787        17.7360 
 310   0.0000       0.654512        17.8102 
 311   0.0000       0.659903        17.9569 
 312   0.0000       0.662494        18.0274 
 313   0.0000       0.663677        18.0596 
 314   0.0000       0.666658        18.1407 
 315   0.0000       0.668884        18.2013 
 316   0.0000       0.670846        18.2547 
 317   0.0000       0.672667        18.3042 
 318   0.0000       0.677558        18.4373 
 319   0.0000       0.679599        18.4928 
 320   0.0000       0.681509        18.5448 
 321   0.0000       0.684097        18.6152 
 322   0.0000       0.689605        18.7651 
 323   0.0000       0.692719        18.8498 
 324   0.0000       0.695669        18.9301 
 325   0.0000       0.695827        18.9344 
 326   0.0000       0.699035        19.0217 
 327   0.0000       0.702458        19.1148 
 328   0.0000       0.704504        19.1705 
 329   0.0000       0.705675        19.2024 
 330   0.0000       0.708093        19.2682 
 331   0.0000       0.710960        19.3462 
 332   0.0000       0.711213        19.3531 
 333   0.0000       0.715812        19.4782 
 334   0.0000       0.719798        19.5867 
 335   0.0000       0.720648        19.6098 
 336   0.0000       0.723267        19.6811 
 337   0.0000       0.725055        19.7297 
 338   0.0000       0.728204        19.8154 
 339   0.0000       0.730529        19.8787 
 340   0.0000       0.731619        19.9084 
 341   0.0000       0.733970        19.9723 
 342   0.0000       0.738206        20.0876 
 343   0.0000       0.741986        20.1905 
 344   0.0000       0.749963        20.4075 
 345   0.0000       0.752249        20.4697 
 346   0.0000       0.754937        20.5429 
 347   0.0000       0.756400        20.5827 
 348   0.0000       0.759774        20.6745 
 349   0.0000       0.764482        20.8026 
 350   0.0000       0.769608        20.9421 
 351   0.0000       0.772527        21.0215 
 352   0.0000       0.775248        21.0956 
 353   0.0000       0.779722        21.2173 
 354   0.0000       0.788554        21.4576 
 355   0.0000       0.790768        21.5179 
 356   0.0000       0.798299        21.7228 
 357   0.0000       0.801947        21.8221 
 358   0.0000       0.811339        22.0777 
 359   0.0000       0.813077        22.1250 
 360   0.0000       0.824949        22.4480 
 361   0.0000       0.827270        22.5112 
 362   0.0000       0.829613        22.5749 
 363   0.0000       0.831917        22.6376 
 364   0.0000       0.834501        22.7079 
 365   0.0000       0.840702        22.8767 
 366   0.0000       0.845731        23.0135 
 367   0.0000       0.850597        23.1459 
 368   0.0000       0.853470        23.2241 
 369   0.0000       0.856304        23.3012 
 370   0.0000       0.857989        23.3471 
 371   0.0000       0.864060        23.5123 
 372   0.0000       0.867955        23.6183 
 373   0.0000       0.869935        23.6721 
 374   0.0000       0.870635        23.6912 
 375   0.0000       0.882746        24.0207 
 376   0.0000       0.886167        24.1138 
 377   0.0000       0.890196        24.2235 
 378   0.0000       0.892213        24.2783 
 379   0.0000       0.894598        24.3433 
 380   0.0000       0.895211        24.3599 
 381   0.0000       0.898121        24.4391 
 382   0.0000       0.911206        24.7952 
 383   0.0000       0.919846        25.0303 
 384   0.0000       0.925931        25.1959 
 385   0.0000       0.933112        25.3913 
 386   0.0000       0.936219        25.4758 
 387   0.0000       0.938552        25.5393 
 388   0.0000       0.945099        25.7175 
 389   0.0000       0.950344        25.8602 
 390   0.0000       0.967031        26.3142 
 391   0.0000       0.972912        26.4743 
 392   0.0000       0.983517        26.7629 
 393   0.0000       0.984821        26.7983 
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 844   0.0000       3.090842        84.1061 
 845   0.0000       3.099529        84.3425 
 846   0.0000       3.101547        84.3974 
 847   0.0000       3.103507        84.4507 
 848   0.0000       3.106950        84.5444 
 849   0.0000       3.109864        84.6237 
 850   0.0000       3.111376        84.6649 
 851   0.0000       3.115093        84.7660 
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 855   0.0000       3.135540        85.3224 
 856   0.0000       3.136920        85.3599 
 857   0.0000       3.144377        85.5629 
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 863   0.0000       3.177529        86.4650 
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 866   0.0000       3.190478        86.8173 
 867   0.0000       3.193083        86.8882 
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 869   0.0000       3.208209        87.2998 
 870   0.0000       3.212957        87.4290 
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 875   0.0000       3.248344        88.3919 
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 883   0.0000       3.285256        89.3964 
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 886   0.0000       3.304695        89.9253 
 887   0.0000       3.309382        90.0529 
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 890   0.0000       3.325446        90.4900 
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 933   0.0000       3.461458        94.1911 
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 935   0.0000       3.474791        94.5539 
 936   0.0000       3.478849        94.6643 
 937   0.0000       3.491713        95.0143 
 938   0.0000       3.493093        95.0519 
 939   0.0000       3.495055        95.1053 
 940   0.0000       3.509363        95.4946 
 941   0.0000       3.511190        95.5443 
 942   0.0000       3.515412        95.6592 
 943   0.0000       3.519137        95.7606 
 944   0.0000       3.521102        95.8141 
 945   0.0000       3.525836        95.9429 
 946   0.0000       3.529852        96.0522 
 947   0.0000       3.532351        96.1202 
 948   0.0000       3.545243        96.4710 
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 963   0.0000       3.602935        98.0408 
 964   0.0000       3.605800        98.1188 
 965   0.0000       3.609689        98.2246 
 966   0.0000       3.610821        98.2554 
 967   0.0000       3.614135        98.3456 
 968   0.0000       3.618212        98.4565 
 969   0.0000       3.623348        98.5963 
 970   0.0000       3.624994        98.6411 
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 972   0.0000       3.630931        98.8026 
 973   0.0000       3.632523        98.8460 
 974   0.0000       3.636254        98.9475 
 975   0.0000       3.638740        99.0151 
 976   0.0000       3.639573        99.0378 
 977   0.0000       3.642364        99.1138 
 978   0.0000       3.646751        99.2331 
 979   0.0000       3.647298        99.2480 
 980   0.0000       3.650094        99.3241 
 981   0.0000       3.656252        99.4917 
 982   0.0000       3.659555        99.5816 
 983   0.0000       3.662803        99.6699 
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 986   0.0000       3.673076        99.9495 
 987   0.0000       3.675489       100.0151 
 988   0.0000       3.680347       100.1473 
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 992   0.0000       3.702461       100.7491 
 993   0.0000       3.706817       100.8676 
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 997   0.0000       3.721455       101.2659 
 998   0.0000       3.729512       101.4852 
 999   0.0000       3.733472       101.5929 
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 1001   0.0000       3.739561       101.7586 
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 1003   0.0000       3.747395       101.9718 
 1004   0.0000       3.752509       102.1110 
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 1007   0.0000       3.765718       102.4704 
 1008   0.0000       3.772402       102.6523 
 1009   0.0000       3.773396       102.6793 
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 1020   0.0000       3.814977       103.8108 
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 1022   0.0000       3.827185       104.1430 
 1023   0.0000       3.827773       104.1590 
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 1025   0.0000       3.840093       104.4942 
 1026   0.0000       3.843452       104.5857 
 1027   0.0000       3.848205       104.7150 
 1028   0.0000       3.849973       104.7631 
 1029   0.0000       3.860490       105.0493 
 1030   0.0000       3.861808       105.0851 
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 1034   0.0000       3.874589       105.4329 
 1035   0.0000       3.879653       105.5707 
 1036   0.0000       3.884176       105.6938 
 1037   0.0000       3.889949       105.8509 
 1038   0.0000       3.897972       106.0692 
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 1040   0.0000       3.902828       106.2014 
 1041   0.0000       3.907592       106.3310 
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 1043   0.0000       3.921425       106.7074 
 1044   0.0000       3.925400       106.8156 
 1045   0.0000       3.938780       107.1796 
 1046   0.0000       3.939680       107.2041 
 1047   0.0000       3.945999       107.3761 
 1048   0.0000       3.946650       107.3938 
 1049   0.0000       3.957126       107.6789 
 1050   0.0000       3.969181       108.0069 
 1051   0.0000       3.974334       108.1471 
 1052   0.0000       3.990827       108.5959 
 1053   0.0000       3.996964       108.7629 
 1054   0.0000       4.004660       108.9723 
 1055   0.0000       4.012393       109.1828 
 1056   0.0000       4.014938       109.2520 
 1057   0.0000       4.016126       109.2844 
 1058   0.0000       4.025840       109.5487 
 1059   0.0000       4.028181       109.6124 
 1060   0.0000       4.034931       109.7961 
 1061   0.0000       4.043840       110.0385 
 1062   0.0000       4.053381       110.2981 
 1063   0.0000       4.054713       110.3343 
 1064   0.0000       4.060960       110.5043 
 1065   0.0000       4.067112       110.6717 
 1066   0.0000       4.072123       110.8081 
 1067   0.0000       4.076052       110.9150 
 1068   0.0000       4.082574       111.0925 
 1069   0.0000       4.093355       111.3858 
 1070   0.0000       4.105469       111.7155 
 1071   0.0000       4.123722       112.2122 
 1072   0.0000       4.133476       112.4776 
 1073   0.0000       4.134842       112.5148 
 1074   0.0000       4.140712       112.6745 
 1075   0.0000       4.149360       112.9098 
 1076   0.0000       4.153794       113.0305 
 1077   0.0000       4.159941       113.1978 
 1078   0.0000       4.162707       113.2730 
 1079   0.0000       4.165488       113.3487 
 1080   0.0000       4.167476       113.4028 
 1081   0.0000       4.170821       113.4938 
 1082   0.0000       4.177450       113.6742 
 1083   0.0000       4.182110       113.8010 
 1084   0.0000       4.185983       113.9064 
 1085   0.0000       4.192148       114.0741 
 1086   0.0000       4.192826       114.0926 
 1087   0.0000       4.199263       114.2678 
 1088   0.0000       4.202149       114.3463 
 1089   0.0000       4.203709       114.3887 
 1090   0.0000       4.214500       114.6824 
 1091   0.0000       4.216299       114.7313 
 1092   0.0000       4.217764       114.7712 
 1093   0.0000       4.220441       114.8440 
 1094   0.0000       4.229121       115.0802 
 1095   0.0000       4.232402       115.1695 
 1096   0.0000       4.234274       115.2204 
 1097   0.0000       4.237931       115.3200 
 1098   0.0000       4.239931       115.3744 
 1099   0.0000       4.248553       115.6090 
 1100   0.0000       4.255659       115.8024 
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 1102   0.0000       4.268930       116.1635 
 1103   0.0000       4.270550       116.2076 
 1104   0.0000       4.275903       116.3532 
 1105   0.0000       4.276979       116.3825 
 1106   0.0000       4.283102       116.5491 
 1107   0.0000       4.286069       116.6299 
 1108   0.0000       4.287792       116.6768 
 1109   0.0000       4.294570       116.8612 
 1110   0.0000       4.297078       116.9294 
 1111   0.0000       4.299384       116.9922 
 1112   0.0000       4.306723       117.1919 
 1113   0.0000       4.314463       117.4025 
 1114   0.0000       4.326814       117.7386 
 1115   0.0000       4.331403       117.8635 
 1116   0.0000       4.332580       117.8955 
 1117   0.0000       4.339294       118.0782 
 1118   0.0000       4.344138       118.2100 
 1119   0.0000       4.345684       118.2521 
 1120   0.0000       4.349561       118.3576 
 1121   0.0000       4.356764       118.5536 
 1122   0.0000       4.359857       118.6378 
 1123   0.0000       4.369424       118.8981 
 1124   0.0000       4.372091       118.9706 
 1125   0.0000       4.373899       119.0199 
 1126   0.0000       4.378098       119.1341 
 1127   0.0000       4.379931       119.1840 
 1128   0.0000       4.383275       119.2750 
 1129   0.0000       4.393864       119.5631 
 1130   0.0000       4.396670       119.6395 
 1131   0.0000       4.406555       119.9084 
 1132   0.0000       4.414865       120.1346 
 1133   0.0000       4.421027       120.3023 
 1134   0.0000       4.424889       120.4073 
 1135   0.0000       4.428355       120.5017 
 1136   0.0000       4.444671       120.9456 
 1137   0.0000       4.457405       121.2921 
 1138   0.0000       4.459089       121.3380 
 1139   0.0000       4.467805       121.5752 
 1140   0.0000       4.479164       121.8842 
 1141   0.0000       4.479490       121.8931 
 1142   0.0000       4.482681       121.9799 
 1143   0.0000       4.486387       122.0808 
 1144   0.0000       4.498711       122.4162 
 1145   0.0000       4.507467       122.6544 
 1146   0.0000       4.515665       122.8775 
 1147   0.0000       4.517197       122.9192 
 1148   0.0000       4.519545       122.9831 
 1149   0.0000       4.529355       123.2500 
 1150   0.0000       4.532083       123.3242 
 1151   0.0000       4.544265       123.6557 
 1152   0.0000       4.548437       123.7693 
 1153   0.0000       4.559798       124.0784 
 1154   0.0000       4.567520       124.2885 
 1155   0.0000       4.570534       124.3706 
 1156   0.0000       4.572323       124.4192 
 1157   0.0000       4.576501       124.5329 
 1158   0.0000       4.582711       124.7019 
 1159   0.0000       4.584485       124.7502 
 1160   0.0000       4.593653       124.9997 
 1161   0.0000       4.607684       125.3815 
 1162   0.0000       4.615651       125.5982 
 1163   0.0000       4.624079       125.8276 
 1164   0.0000       4.632016       126.0435 
 1165   0.0000       4.633962       126.0965 
 1166   0.0000       4.644906       126.3943 
 1167   0.0000       4.646403       126.4350 
 1168   0.0000       4.648662       126.4965 
 1169   0.0000       4.655375       126.6792 
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 1176   0.0000       4.686525       127.5268 
 1177   0.0000       4.699312       127.8748 
 1178   0.0000       4.701261       127.9278 
 1179   0.0000       4.711671       128.2111 
 1180   0.0000       4.722382       128.5025 
 1181   0.0000       4.733696       128.8104 
 1182   0.0000       4.738448       128.9397 
 1183   0.0000       4.749710       129.2462 
 1184   0.0000       4.752128       129.3120 
 1185   0.0000       4.771957       129.8516 
 1186   0.0000       4.779402       130.0542 
 1187   0.0000       4.781124       130.1010 
 1188   0.0000       4.790594       130.3587 
 1189   0.0000       4.806812       130.8000 
 1190   0.0000       4.812114       130.9443 
 1191   0.0000       4.823003       131.2406 
 1192   0.0000       4.827805       131.3712 
 1193   0.0000       4.835148       131.5711 
 1194   0.0000       4.840980       131.7298 
 1195   0.0000       4.847759       131.9142 
 1196   0.0000       4.857760       132.1864 
 1197   0.0000       4.864575       132.3718 
 1198   0.0000       4.872784       132.5952 
 1199   0.0000       4.876859       132.7061 
 1200   0.0000       4.896261       133.2340 
 1201   0.0000       4.898226       133.2875 
 1202   0.0000       4.906588       133.5151 
 1203   0.0000       4.930313       134.1606 
 1204   0.0000       4.943156       134.5101 
 1205   0.0000       4.945362       134.5701 
 1206   0.0000       4.950971       134.7228 
 1207   0.0000       4.967848       135.1820 
 1208   0.0000       4.991314       135.8206 
 1209   0.0000       5.000229       136.0631 
 1210   0.0000       5.004157       136.1700 
 1211   0.0000       5.014364       136.4478 
 1212   0.0000       5.059265       137.6696 
 1213   0.0000       5.068354       137.9169 
 1214   0.0000       5.082913       138.3131 
 1215   0.0000       5.090848       138.5290 
 1216   0.0000       5.095013       138.6423 
 1217   0.0000       5.105977       138.9407 
 1218   0.0000       5.112096       139.1072 
 1219   0.0000       5.120413       139.3335 
 1220   0.0000       5.157863       140.3526 
 1221   0.0000       5.162107       140.4681 
 1222   0.0000       5.178151       140.9047 
 1223   0.0000       5.193187       141.3138 
 1224   0.0000       5.196451       141.4026 
 1225   0.0000       5.219458       142.0287 
 1226   0.0000       5.222415       142.1091 
 1227   0.0000       5.230991       142.3425 
 1228   0.0000       5.234145       142.4283 
 1229   0.0000       5.238381       142.5436 
 1230   0.0000       5.242801       142.6639 
 1231   0.0000       5.255036       142.9968 
 1232   0.0000       5.261593       143.1752 
 1233   0.0000       5.265204       143.2735 
 1234   0.0000       5.273579       143.5014 
 1235   0.0000       5.275831       143.5627 
 1236   0.0000       5.287943       143.8922 
 1237   0.0000       5.292870       144.0263 
 1238   0.0000       5.296737       144.1316 
 1239   0.0000       5.298296       144.1740 
 1240   0.0000       5.308424       144.4496 
 1241   0.0000       5.313342       144.5834 
 1242   0.0000       5.322144       144.8229 
 1243   0.0000       5.336104       145.2028 
 1244   0.0000       5.341373       145.3461 
 1245   0.0000       5.344503       145.4313 
 1246   0.0000       5.368863       146.0942 
 1247   0.0000       5.372077       146.1816 
 1248   0.0000       5.376475       146.3013 
 1249   0.0000       5.389197       146.6475 
 1250   0.0000       5.400571       146.9570 
 1251   0.0000       5.415577       147.3653 
 1252   0.0000       5.417657       147.4219 
 1253   0.0000       5.428529       147.7178 
 1254   0.0000       5.439357       148.0124 
 1255   0.0000       5.447943       148.2461 
 1256   0.0000       5.461629       148.6185 
 1257   0.0000       5.476450       149.0218 
 1258   0.0000       5.481261       149.1527 
 1259   0.0000       5.522574       150.2769 
 1260   0.0000      23.245175       632.5334 
 1261   0.0000      23.263276       633.0259 
 1262   0.0000      23.272531       633.2778 
 1263   0.0000      23.346838       635.2998 
 1264   0.0000      23.355456       635.5343 
 1265   0.0000      23.414035       637.1283 
 1266   0.0000      23.530988       640.3107 
 1267   0.0000      23.534725       640.4124 
 1268   0.0000      23.552499       640.8961 
 1269   0.0000      23.556607       641.0079 
 1270   0.0000      23.565463       641.2488 
 1271   0.0000      23.573294       641.4619 
 1272   0.0000      23.582694       641.7177 
 1273   0.0000      23.597936       642.1325 
 1274   0.0000      23.609909       642.4583 
 1275   0.0000      23.619826       642.7281 
 1276   0.0000      23.644493       643.3994 
 1277   0.0000      23.655626       643.7023 
 1278   0.0000      23.657983       643.7664 
 1279   0.0000      23.670128       644.0969 
 1280   0.0000      23.684227       644.4806 
 1281   0.0000      23.688663       644.6013 
 1282   0.0000      23.704356       645.0283 
 1283   0.0000      23.710311       645.1904 
 1284   0.0000      23.719312       645.4353 
 1285   0.0000      23.728828       645.6942 
 1286   0.0000      23.770412       646.8258 
 1287   0.0000      23.779611       647.0761 
 1288   0.0000      23.820005       648.1753 
 1289   0.0000      23.862106       649.3209 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.118396
   1 C :   -0.122007
   2 C :   -0.168337
   3 C :   -0.105446
   4 C :   -0.248129
   5 H :    0.061862
   6 H :    0.084047
   7 H :    0.084327
   8 H :    0.039133
   9 H :    0.072869
  10 H :    0.085099
  11 H :    0.075872
  12 H :    0.087705
  13 H :    0.083672
  14 H :    0.083921
  15 C :   -0.123074
  16 C :   -0.185033
  17 C :   -0.179231
  18 C :   -0.135407
  19 C :   -0.199103
  20 H :    0.092244
  21 H :    0.075843
  22 H :    0.078911
  23 H :    0.082277
  24 H :    0.085227
  25 H :    0.081077
  26 H :    0.073989
  27 H :    0.088304
  28 H :    0.082768
  29 H :    0.082337
  30 C :   -0.241524
  31 C :   -0.121697
  32 C :   -0.198665
  33 C :   -0.113397
  34 C :   -0.170183
  35 H :    0.087148
  36 H :    0.087030
  37 H :    0.084664
  38 H :    0.089843
  39 H :    0.093019
  40 H :    0.087459
  41 H :    0.088133
  42 H :    0.073105
  43 H :    0.076310
  44 H :    0.081412
  45 C :   -0.124441
  46 C :   -0.169253
  47 C :   -0.149492
  48 C :   -0.153422
  49 C :   -0.199267
  50 H :    0.084858
  51 H :    0.065304
  52 H :    0.085486
  53 H :    0.076253
  54 H :    0.077751
  55 H :    0.073102
  56 H :    0.073103
  57 H :    0.079851
  58 H :    0.097746
  59 H :    0.081034
  60 C :   -0.175138
  61 C :   -0.171046
  62 C :   -0.190295
  63 C :   -0.164048
  64 C :   -0.122041
  65 H :    0.091898
  66 H :    0.079315
  67 H :    0.103649
  68 H :    0.074897
  69 H :    0.074337
  70 H :    0.078339
  71 H :    0.082067
  72 H :    0.074420
  73 H :    0.078645
  74 H :    0.086209
  75 C :   -0.170428
  76 C :   -0.168409
  77 C :   -0.180753
  78 C :   -0.151822
  79 C :   -0.187534
  80 H :    0.084863
  81 H :    0.082323
  82 H :    0.079370
  83 H :    0.095850
  84 H :    0.088767
  85 H :    0.091728
  86 H :    0.079295
  87 H :    0.086261
  88 H :    0.080906
  89 H :    0.089781
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.236861
   1 C :   -0.251214
   2 C :   -0.247385
   3 C :   -0.243391
   4 C :   -0.227554
   5 H :    0.120006
   6 H :    0.121790
   7 H :    0.114897
   8 H :    0.124232
   9 H :    0.116280
  10 H :    0.125982
  11 H :    0.125914
  12 H :    0.120954
  13 H :    0.122889
  14 H :    0.111544
  15 C :   -0.232019
  16 C :   -0.243868
  17 C :   -0.241934
  18 C :   -0.239951
  19 C :   -0.245238
  20 H :    0.121757
  21 H :    0.128498
  22 H :    0.120706
  23 H :    0.113280
  24 H :    0.115672
  25 H :    0.117872
  26 H :    0.119984
  27 H :    0.117922
  28 H :    0.124013
  29 H :    0.119960
  30 C :   -0.244580
  31 C :   -0.226500
  32 C :   -0.224732
  33 C :   -0.258470
  34 C :   -0.249837
  35 H :    0.121392
  36 H :    0.121949
  37 H :    0.115949
  38 H :    0.120046
  39 H :    0.121182
  40 H :    0.120293
  41 H :    0.125423
  42 H :    0.122779
  43 H :    0.119841
  44 H :    0.120295
  45 C :   -0.232782
  46 C :   -0.268796
  47 C :   -0.248685
  48 C :   -0.250744
  49 C :   -0.230542
  50 H :    0.127124
  51 H :    0.119984
  52 H :    0.123260
  53 H :    0.132263
  54 H :    0.125778
  55 H :    0.129309
  56 H :    0.125209
  57 H :    0.105162
  58 H :    0.120054
  59 H :    0.127365
  60 C :   -0.229313
  61 C :   -0.244979
  62 C :   -0.261290
  63 C :   -0.265164
  64 C :   -0.240139
  65 H :    0.121015
  66 H :    0.123181
  67 H :    0.121658
  68 H :    0.128168
  69 H :    0.116828
  70 H :    0.127055
  71 H :    0.129663
  72 H :    0.121483
  73 H :    0.126581
  74 H :    0.123868
  75 C :   -0.249920
  76 C :   -0.235532
  77 C :   -0.221264
  78 C :   -0.245814
  79 C :   -0.246202
  80 H :    0.112891
  81 H :    0.123726
  82 H :    0.125981
  83 H :    0.115014
  84 H :    0.114389
  85 H :    0.116597
  86 H :    0.120854
  87 H :    0.120805
  88 H :    0.125877
  89 H :    0.120261

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.774577  s :     2.774577
      pz      :     0.999181  p :     3.019759
      px      :     1.013221
      py      :     1.007357
      dz2     :     0.056223  d :     0.401027
      dxz     :     0.090587
      dyz     :     0.100457
      dx2y2   :     0.063529
      dxy     :     0.090231
      f0      :     0.006013  f :     0.041499
      f+1     :     0.005835
      f-1     :     0.006843
      f+2     :     0.004671
      f-2     :     0.005888
      f+3     :     0.006433
      f-3     :     0.005817
  1 C s       :     2.747058  s :     2.747058
      pz      :     1.007377  p :     3.042566
      px      :     1.025749
      py      :     1.009439
      dz2     :     0.105797  d :     0.415761
      dxz     :     0.081438
      dyz     :     0.089336
      dx2y2   :     0.095828
      dxy     :     0.043362
      f0      :     0.006223  f :     0.045829
      f+1     :     0.009389
      f-1     :     0.009689
      f+2     :     0.005576
      f-2     :     0.005654
      f+3     :     0.003276
      f-3     :     0.006023
  2 C s       :     2.750872  s :     2.750872
      pz      :     1.001861  p :     3.027460
      px      :     1.004167
      py      :     1.021433
      dz2     :     0.083738  d :     0.423094
      dxz     :     0.097263
      dyz     :     0.095801
      dx2y2   :     0.086941
      dxy     :     0.059351
      f0      :     0.008757  f :     0.045959
      f+1     :     0.007451
      f-1     :     0.007031
      f+2     :     0.005818
      f-2     :     0.005915
      f+3     :     0.005832
      f-3     :     0.005154
  3 C s       :     2.759931  s :     2.759931
      pz      :     0.998418  p :     3.031878
      px      :     1.017557
      py      :     1.015903
      dz2     :     0.066355  d :     0.407969
      dxz     :     0.086627
      dyz     :     0.100194
      dx2y2   :     0.073973
      dxy     :     0.080819
      f0      :     0.009137  f :     0.043612
      f+1     :     0.005795
      f-1     :     0.004989
      f+2     :     0.004453
      f-2     :     0.006601
      f+3     :     0.005280
      f-3     :     0.007357
  4 C s       :     2.794471  s :     2.794471
      pz      :     1.000614  p :     3.021585
      px      :     1.003067
      py      :     1.017903
      dz2     :     0.094811  d :     0.374609
      dxz     :     0.077920
      dyz     :     0.071775
      dx2y2   :     0.104881
      dxy     :     0.025223
      f0      :     0.005340  f :     0.036889
      f+1     :     0.006516
      f-1     :     0.006812
      f+2     :     0.005289
      f-2     :     0.007448
      f+3     :     0.002713
      f-3     :     0.002771
  5 H s       :     0.821490  s :     0.821490
      pz      :     0.016536  p :     0.058505
      px      :     0.018510
      py      :     0.023458
  6 H s       :     0.820315  s :     0.820315
      pz      :     0.021249  p :     0.057894
      px      :     0.019008
      py      :     0.017637
  7 H s       :     0.822377  s :     0.822377
      pz      :     0.015195  p :     0.062726
      px      :     0.014874
      py      :     0.032657
  8 H s       :     0.807991  s :     0.807991
      pz      :     0.016050  p :     0.067776
      px      :     0.033457
      py      :     0.018269
  9 H s       :     0.818493  s :     0.818493
      pz      :     0.018739  p :     0.065228
      px      :     0.017975
      py      :     0.028513
 10 H s       :     0.817732  s :     0.817732
      pz      :     0.014961  p :     0.056286
      px      :     0.028180
      py      :     0.013145
 11 H s       :     0.810516  s :     0.810516
      pz      :     0.017084  p :     0.063570
      px      :     0.028430
      py      :     0.018056
 12 H s       :     0.819718  s :     0.819718
      pz      :     0.020609  p :     0.059329
      px      :     0.015479
      py      :     0.023241
 13 H s       :     0.826754  s :     0.826754
      pz      :     0.010486  p :     0.050358
      px      :     0.029422
      py      :     0.010449
 14 H s       :     0.826145  s :     0.826145
      pz      :     0.013420  p :     0.062311
      px      :     0.014169
      py      :     0.034722
 15 C s       :     2.783634  s :     2.783634
      pz      :     1.017113  p :     3.022984
      px      :     0.999682
      py      :     1.006188
      dz2     :     0.058031  d :     0.386497
      dxz     :     0.070964
      dyz     :     0.090794
      dx2y2   :     0.074210
      dxy     :     0.092498
      f0      :     0.004086  f :     0.038904
      f+1     :     0.003492
      f-1     :     0.007462
      f+2     :     0.005255
      f-2     :     0.005446
      f+3     :     0.005364
      f-3     :     0.007799
 16 C s       :     2.765541  s :     2.765541
      pz      :     1.014288  p :     3.030579
      px      :     1.010191
      py      :     1.006100
      dz2     :     0.108353  d :     0.405116
      dxz     :     0.077769
      dyz     :     0.035804
      dx2y2   :     0.108654
      dxy     :     0.074536
      f0      :     0.005214  f :     0.042632
      f+1     :     0.005103
      f-1     :     0.003831
      f+2     :     0.008835
      f-2     :     0.005295
      f+3     :     0.005004
      f-3     :     0.009350
 17 C s       :     2.759298  s :     2.759298
      pz      :     1.017677  p :     3.026441
      px      :     1.002076
      py      :     1.006688
      dz2     :     0.083570  d :     0.414169
      dxz     :     0.088153
      dyz     :     0.054102
      dx2y2   :     0.080506
      dxy     :     0.107837
      f0      :     0.004762  f :     0.042026
      f+1     :     0.007077
      f-1     :     0.004969
      f+2     :     0.005902
      f-2     :     0.005036
      f+3     :     0.008591
      f-3     :     0.005688
 18 C s       :     2.761745  s :     2.761745
      pz      :     1.007265  p :     3.037067
      px      :     1.013833
      py      :     1.015969
      dz2     :     0.094549  d :     0.398194
      dxz     :     0.065803
      dyz     :     0.070826
      dx2y2   :     0.069904
      dxy     :     0.097112
      f0      :     0.006195  f :     0.042945
      f+1     :     0.003791
      f-1     :     0.005856
      f+2     :     0.004890
      f-2     :     0.007872
      f+3     :     0.008185
      f-3     :     0.006156
 19 C s       :     2.785294  s :     2.785294
      pz      :     1.004731  p :     3.014253
      px      :     1.009867
      py      :     0.999655
      dz2     :     0.060979  d :     0.405600
      dxz     :     0.060161
      dyz     :     0.091782
      dx2y2   :     0.099521
      dxy     :     0.093156
      f0      :     0.005459  f :     0.040090
      f+1     :     0.003105
      f-1     :     0.002978
      f+2     :     0.006371
      f-2     :     0.006081
      f+3     :     0.009221
      f-3     :     0.006877
 20 H s       :     0.822169  s :     0.822169
      pz      :     0.016329  p :     0.056075
      px      :     0.025354
      py      :     0.014392
 21 H s       :     0.813899  s :     0.813899
      pz      :     0.026114  p :     0.057603
      px      :     0.012749
      py      :     0.018740
 22 H s       :     0.819629  s :     0.819629
      pz      :     0.013688  p :     0.059665
      px      :     0.013753
      py      :     0.032224
 23 H s       :     0.825081  s :     0.825081
      pz      :     0.033635  p :     0.061640
      px      :     0.014213
      py      :     0.013791
 24 H s       :     0.823612  s :     0.823612
      pz      :     0.014654  p :     0.060716
      px      :     0.017669
      py      :     0.028393
 25 H s       :     0.815924  s :     0.815924
      pz      :     0.031030  p :     0.066205
      px      :     0.018638
      py      :     0.016537
 26 H s       :     0.819737  s :     0.819737
      pz      :     0.032519  p :     0.060279
      px      :     0.013731
      py      :     0.014029
 27 H s       :     0.817277  s :     0.817277
      pz      :     0.018086  p :     0.064801
      px      :     0.024295
      py      :     0.022421
 28 H s       :     0.823060  s :     0.823060
      pz      :     0.029592  p :     0.052927
      px      :     0.010728
      py      :     0.012607
 29 H s       :     0.824247  s :     0.824247
      pz      :     0.019070  p :     0.055792
      px      :     0.011450
      py      :     0.025272
 30 C s       :     2.798108  s :     2.798108
      pz      :     1.005338  p :     3.029521
      px      :     1.014577
      py      :     1.009606
      dz2     :     0.078445  d :     0.379886
      dxz     :     0.106335
      dyz     :     0.047951
      dx2y2   :     0.097272
      dxy     :     0.049882
      f0      :     0.006107  f :     0.037066
      f+1     :     0.006331
      f-1     :     0.005483
      f+2     :     0.003984
      f-2     :     0.004994
      f+3     :     0.003493
      f-3     :     0.006674
 31 C s       :     2.781499  s :     2.781499
      pz      :     1.016404  p :     3.034313
      px      :     1.012476
      py      :     1.005434
      dz2     :     0.087593  d :     0.373206
      dxz     :     0.058494
      dyz     :     0.055679
      dx2y2   :     0.066993
      dxy     :     0.104447
      f0      :     0.003069  f :     0.037482
      f+1     :     0.004782
      f-1     :     0.005961
      f+2     :     0.007916
      f-2     :     0.004470
      f+3     :     0.006975
      f-3     :     0.004308
 32 C s       :     2.787638  s :     2.787638
      pz      :     1.010141  p :     3.020381
      px      :     1.005522
      py      :     1.004718
      dz2     :     0.051471  d :     0.379055
      dxz     :     0.098569
      dyz     :     0.081338
      dx2y2   :     0.071107
      dxy     :     0.076570
      f0      :     0.006096  f :     0.037657
      f+1     :     0.005683
      f-1     :     0.003692
      f+2     :     0.005224
      f-2     :     0.005616
      f+3     :     0.006071
      f-3     :     0.005276
 33 C s       :     2.764556  s :     2.764556
      pz      :     1.008933  p :     3.031878
      px      :     1.009864
      py      :     1.013082
      dz2     :     0.087148  d :     0.418718
      dxz     :     0.074917
      dyz     :     0.060148
      dx2y2   :     0.076344
      dxy     :     0.120161
      f0      :     0.004987  f :     0.043318
      f+1     :     0.006649
      f-1     :     0.003660
      f+2     :     0.004511
      f-2     :     0.007668
      f+3     :     0.007694
      f-3     :     0.008149
 34 C s       :     2.779419  s :     2.779419
      pz      :     0.994023  p :     3.019247
      px      :     1.004063
      py      :     1.021161
      dz2     :     0.073084  d :     0.411427
      dxz     :     0.061151
      dyz     :     0.115474
      dx2y2   :     0.100772
      dxy     :     0.060946
      f0      :     0.006878  f :     0.039744
      f+1     :     0.005486
      f-1     :     0.004973
      f+2     :     0.003731
      f-2     :     0.008041
      f+3     :     0.004618
      f-3     :     0.006018
 35 H s       :     0.821339  s :     0.821339
      pz      :     0.012222  p :     0.057268
      px      :     0.011470
      py      :     0.033577
 36 H s       :     0.825345  s :     0.825345
      pz      :     0.019657  p :     0.052706
      px      :     0.020966
      py      :     0.012082
 37 H s       :     0.819261  s :     0.819261
      pz      :     0.032839  p :     0.064789
      px      :     0.013996
      py      :     0.017954
 38 H s       :     0.819968  s :     0.819968
      pz      :     0.013009  p :     0.059987
      px      :     0.021163
      py      :     0.025814
 39 H s       :     0.822502  s :     0.822502
      pz      :     0.016077  p :     0.056317
      px      :     0.013849
      py      :     0.026390
 40 H s       :     0.820488  s :     0.820488
      pz      :     0.021275  p :     0.059219
      px      :     0.023723
      py      :     0.014222
 41 H s       :     0.818435  s :     0.818435
      pz      :     0.012808  p :     0.056143
      px      :     0.019419
      py      :     0.023915
 42 H s       :     0.814979  s :     0.814979
      pz      :     0.032257  p :     0.062242
      px      :     0.015888
      py      :     0.014097
 43 H s       :     0.826237  s :     0.826237
      pz      :     0.011941  p :     0.053922
      px      :     0.031716
      py      :     0.010265
 44 H s       :     0.817045  s :     0.817045
      pz      :     0.022854  p :     0.062660
      px      :     0.016551
      py      :     0.023255
 45 C s       :     2.778089  s :     2.778089
      pz      :     1.014997  p :     3.023495
      px      :     0.999239
      py      :     1.009259
      dz2     :     0.079052  d :     0.391257
      dxz     :     0.068351
      dyz     :     0.104193
      dx2y2   :     0.055058
      dxy     :     0.084602
      f0      :     0.008316  f :     0.039941
      f+1     :     0.006318
      f-1     :     0.004746
      f+2     :     0.006903
      f-2     :     0.004623
      f+3     :     0.004625
      f-3     :     0.004410
 46 C s       :     2.757710  s :     2.757710
      pz      :     1.022275  p :     3.027483
      px      :     1.006192
      py      :     0.999016
      dz2     :     0.117686  d :     0.436984
      dxz     :     0.101509
      dyz     :     0.073272
      dx2y2   :     0.110111
      dxy     :     0.034404
      f0      :     0.008963  f :     0.046618
      f+1     :     0.007766
      f-1     :     0.007597
      f+2     :     0.005680
      f-2     :     0.008442
      f+3     :     0.003957
      f-3     :     0.004212
 47 C s       :     2.771865  s :     2.771865
      pz      :     1.002955  p :     3.007757
      px      :     1.003860
      py      :     1.000943
      dz2     :     0.081405  d :     0.423512
      dxz     :     0.091866
      dyz     :     0.075715
      dx2y2   :     0.070456
      dxy     :     0.104069
      f0      :     0.004903  f :     0.045551
      f+1     :     0.008390
      f-1     :     0.006337
      f+2     :     0.005947
      f-2     :     0.006931
      f+3     :     0.008045
      f-3     :     0.004997
 48 C s       :     2.762536  s :     2.762536
      pz      :     1.001772  p :     3.031440
      px      :     1.020333
      py      :     1.009335
      dz2     :     0.096678  d :     0.414056
      dxz     :     0.078873
      dyz     :     0.104977
      dx2y2   :     0.092763
      dxy     :     0.040765
      f0      :     0.006207  f :     0.042712
      f+1     :     0.009459
      f-1     :     0.006660
      f+2     :     0.006647
      f-2     :     0.005326
      f+3     :     0.003635
      f-3     :     0.004777
 49 C s       :     2.793369  s :     2.793369
      pz      :     1.010657  p :     3.019253
      px      :     0.994151
      py      :     1.014445
      dz2     :     0.077187  d :     0.380647
      dxz     :     0.093140
      dyz     :     0.083438
      dx2y2   :     0.071725
      dxy     :     0.055157
      f0      :     0.007753  f :     0.037273
      f+1     :     0.006121
      f-1     :     0.006045
      f+2     :     0.004691
      f-2     :     0.004992
      f+3     :     0.003465
      f-3     :     0.004205
 50 H s       :     0.818739  s :     0.818739
      pz      :     0.020518  p :     0.054137
      px      :     0.010819
      py      :     0.022800
 51 H s       :     0.819896  s :     0.819896
      pz      :     0.014158  p :     0.060120
      px      :     0.024703
      py      :     0.021259
 52 H s       :     0.818621  s :     0.818621
      pz      :     0.013968  p :     0.058120
      px      :     0.031256
      py      :     0.012896
 53 H s       :     0.812523  s :     0.812523
      pz      :     0.011772  p :     0.055214
      px      :     0.013019
      py      :     0.030424
 54 H s       :     0.819447  s :     0.819447
      pz      :     0.024279  p :     0.054775
      px      :     0.015206
      py      :     0.015291
 55 H s       :     0.818948  s :     0.818948
      pz      :     0.010710  p :     0.051744
      px      :     0.018142
      py      :     0.022892
 56 H s       :     0.821699  s :     0.821699
      pz      :     0.016038  p :     0.053092
      px      :     0.012231
      py      :     0.024823
 57 H s       :     0.823461  s :     0.823461
      pz      :     0.017009  p :     0.071377
      px      :     0.035377
      py      :     0.018991
 58 H s       :     0.823446  s :     0.823446
      pz      :     0.014802  p :     0.056501
      px      :     0.011261
      py      :     0.030438
 59 H s       :     0.821743  s :     0.821743
      pz      :     0.014216  p :     0.050892
      px      :     0.022461
      py      :     0.014215
 60 C s       :     2.800745  s :     2.800745
      pz      :     1.009522  p :     3.015639
      px      :     0.998927
      py      :     1.007190
      dz2     :     0.093703  d :     0.376375
      dxz     :     0.051828
      dyz     :     0.046461
      dx2y2   :     0.079120
      dxy     :     0.105263
      f0      :     0.005219  f :     0.036553
      f+1     :     0.002681
      f-1     :     0.003779
      f+2     :     0.006790
      f-2     :     0.005460
      f+3     :     0.006701
      f-3     :     0.005924
 61 C s       :     2.782293  s :     2.782293
      pz      :     1.019611  p :     3.030774
      px      :     1.000573
      py      :     1.010591
      dz2     :     0.072699  d :     0.391500
      dxz     :     0.106235
      dyz     :     0.053271
      dx2y2   :     0.105158
      dxy     :     0.054137
      f0      :     0.005855  f :     0.040412
      f+1     :     0.006210
      f-1     :     0.004828
      f+2     :     0.006787
      f-2     :     0.004072
      f+3     :     0.005010
      f-3     :     0.007649
 62 C s       :     2.761758  s :     2.761758
      pz      :     1.000586  p :     3.028035
      px      :     1.011790
      py      :     1.015660
      dz2     :     0.089661  d :     0.426518
      dxz     :     0.072488
      dyz     :     0.092094
      dx2y2   :     0.075108
      dxy     :     0.097167
      f0      :     0.005698  f :     0.044979
      f+1     :     0.006447
      f-1     :     0.006912
      f+2     :     0.005088
      f-2     :     0.006954
      f+3     :     0.005507
      f-3     :     0.008374
 63 C s       :     2.759601  s :     2.759601
      pz      :     1.007881  p :     3.025273
      px      :     1.017579
      py      :     0.999814
      dz2     :     0.111347  d :     0.433784
      dxz     :     0.090847
      dyz     :     0.039639
      dx2y2   :     0.100128
      dxy     :     0.091823
      f0      :     0.005028  f :     0.046506
      f+1     :     0.007565
      f-1     :     0.004732
      f+2     :     0.005062
      f-2     :     0.009807
      f+3     :     0.009432
      f-3     :     0.004880
 64 C s       :     2.777448  s :     2.777448
      pz      :     1.016738  p :     3.023294
      px      :     1.008203
      py      :     0.998352
      dz2     :     0.063555  d :     0.397759
      dxz     :     0.073408
      dyz     :     0.106047
      dx2y2   :     0.105879
      dxy     :     0.048870
      f0      :     0.006795  f :     0.041639
      f+1     :     0.004710
      f-1     :     0.005425
      f+2     :     0.006114
      f-2     :     0.006612
      f+3     :     0.006513
      f-3     :     0.005469
 65 H s       :     0.823698  s :     0.823698
      pz      :     0.013223  p :     0.055287
      px      :     0.019608
      py      :     0.022457
 66 H s       :     0.823129  s :     0.823129
      pz      :     0.032103  p :     0.053690
      px      :     0.010844
      py      :     0.010743
 67 H s       :     0.821850  s :     0.821850
      pz      :     0.023173  p :     0.056492
      px      :     0.021385
      py      :     0.011934
 68 H s       :     0.816303  s :     0.816303
      pz      :     0.014380  p :     0.055529
      px      :     0.011779
      py      :     0.029370
 69 H s       :     0.817708  s :     0.817708
      pz      :     0.016504  p :     0.065464
      px      :     0.027913
      py      :     0.021047
 70 H s       :     0.822228  s :     0.822228
      pz      :     0.024935  p :     0.050717
      px      :     0.011381
      py      :     0.014400
 71 H s       :     0.815064  s :     0.815064
      pz      :     0.011514  p :     0.055273
      px      :     0.014383
      py      :     0.029375
 72 H s       :     0.820865  s :     0.820865
      pz      :     0.030736  p :     0.057652
      px      :     0.013915
      py      :     0.013002
 73 H s       :     0.815545  s :     0.815545
      pz      :     0.021609  p :     0.057875
      px      :     0.012032
      py      :     0.024234
 74 H s       :     0.820018  s :     0.820018
      pz      :     0.014902  p :     0.056113
      px      :     0.029602
      py      :     0.011609
 75 C s       :     2.768170  s :     2.768170
      pz      :     1.014082  p :     3.033039
      px      :     0.991454
      py      :     1.027504
      dz2     :     0.088266  d :     0.407995
      dxz     :     0.100456
      dyz     :     0.069687
      dx2y2   :     0.110927
      dxy     :     0.038659
      f0      :     0.009031  f :     0.040715
      f+1     :     0.004926
      f-1     :     0.005162
      f+2     :     0.005271
      f-2     :     0.007134
      f+3     :     0.004129
      f-3     :     0.005061
 76 C s       :     2.782750  s :     2.782750
      pz      :     1.021877  p :     3.031391
      px      :     0.990398
      py      :     1.019116
      dz2     :     0.097795  d :     0.383035
      dxz     :     0.054176
      dyz     :     0.079994
      dx2y2   :     0.055944
      dxy     :     0.095125
      f0      :     0.005318  f :     0.038357
      f+1     :     0.006241
      f-1     :     0.006329
      f+2     :     0.005848
      f-2     :     0.004896
      f+3     :     0.004350
      f-3     :     0.005375
 77 C s       :     2.793099  s :     2.793099
      pz      :     1.007123  p :     3.029992
      px      :     0.998801
      py      :     1.024068
      dz2     :     0.077580  d :     0.363210
      dxz     :     0.101828
      dyz     :     0.048514
      dx2y2   :     0.086266
      dxy     :     0.049022
      f0      :     0.005819  f :     0.034964
      f+1     :     0.004824
      f-1     :     0.006478
      f+2     :     0.003957
      f-2     :     0.005232
      f+3     :     0.003850
      f-3     :     0.004804
 78 C s       :     2.776423  s :     2.776423
      pz      :     1.003314  p :     3.028343
      px      :     1.006252
      py      :     1.018777
      dz2     :     0.092353  d :     0.400214
      dxz     :     0.060133
      dyz     :     0.098694
      dx2y2   :     0.101272
      dxy     :     0.047763
      f0      :     0.006470  f :     0.040834
      f+1     :     0.008451
      f-1     :     0.004846
      f+2     :     0.006209
      f-2     :     0.005400
      f+3     :     0.003689
      f-3     :     0.005769
 79 C s       :     2.774951  s :     2.774951
      pz      :     0.994243  p :     3.026859
      px      :     1.010296
      py      :     1.022320
      dz2     :     0.090821  d :     0.403560
      dxz     :     0.083935
      dyz     :     0.063966
      dx2y2   :     0.071372
      dxy     :     0.093467
      f0      :     0.004062  f :     0.040832
      f+1     :     0.007238
      f-1     :     0.005799
      f+2     :     0.005966
      f-2     :     0.006002
      f+3     :     0.007155
      f-3     :     0.004610
 80 H s       :     0.820097  s :     0.820097
      pz      :     0.016265  p :     0.067012
      px      :     0.016166
      py      :     0.034581
 81 H s       :     0.822416  s :     0.822416
      pz      :     0.013966  p :     0.053858
      px      :     0.027627
      py      :     0.012265
 82 H s       :     0.820722  s :     0.820722
      pz      :     0.011065  p :     0.053297
      px      :     0.023852
      py      :     0.018379
 83 H s       :     0.823160  s :     0.823160
      pz      :     0.029042  p :     0.061826
      px      :     0.013463
      py      :     0.019322
 84 H s       :     0.824298  s :     0.824298
      pz      :     0.013495  p :     0.061313
      px      :     0.012827
      py      :     0.034991
 85 H s       :     0.825331  s :     0.825331
      pz      :     0.021472  p :     0.058071
      px      :     0.022792
      py      :     0.013806
 86 H s       :     0.820560  s :     0.820560
      pz      :     0.017925  p :     0.058586
      px      :     0.012431
      py      :     0.028230
 87 H s       :     0.822615  s :     0.822615
      pz      :     0.011938  p :     0.056580
      px      :     0.031850
      py      :     0.012792
 88 H s       :     0.820291  s :     0.820291
      pz      :     0.027212  p :     0.053832
      px      :     0.013138
      py      :     0.013482
 89 H s       :     0.821264  s :     0.821264
      pz      :     0.014197  p :     0.058475
      px      :     0.018616
      py      :     0.025662


                      *****************************
                      * 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      6.1184     6.0000    -0.1184     3.8795     3.8795    -0.0000
  1 C      6.1220     6.0000    -0.1220     3.9096     3.9096     0.0000
  2 C      6.1683     6.0000    -0.1683     3.9231     3.9231     0.0000
  3 C      6.1054     6.0000    -0.1054     3.8928     3.8928     0.0000
  4 C      6.2481     6.0000    -0.2481     3.9320     3.9320     0.0000
  5 H      0.9381     1.0000     0.0619     0.9799     0.9799     0.0000
  6 H      0.9160     1.0000     0.0840     0.9810     0.9810    -0.0000
  7 H      0.9157     1.0000     0.0843     0.9712     0.9712     0.0000
  8 H      0.9609     1.0000     0.0391     0.9867     0.9867    -0.0000
  9 H      0.9271     1.0000     0.0729     0.9842     0.9842    -0.0000
 10 H      0.9149     1.0000     0.0851     0.9716     0.9716     0.0000
 11 H      0.9241     1.0000     0.0759     0.9860     0.9860    -0.0000
 12 H      0.9123     1.0000     0.0877     0.9776     0.9776     0.0000
 13 H      0.9163     1.0000     0.0837     0.9714     0.9714     0.0000
 14 H      0.9161     1.0000     0.0839     0.9807     0.9807     0.0000
 15 C      6.1231     6.0000    -0.1231     3.8976     3.8976    -0.0000
 16 C      6.1850     6.0000    -0.1850     3.8837     3.8837    -0.0000
 17 C      6.1792     6.0000    -0.1792     3.8667     3.8667    -0.0000
 18 C      6.1354     6.0000    -0.1354     3.8885     3.8885    -0.0000
 19 C      6.1991     6.0000    -0.1991     3.8943     3.8943    -0.0000
 20 H      0.9078     1.0000     0.0922     0.9773     0.9773    -0.0000
 21 H      0.9242     1.0000     0.0758     0.9819     0.9819    -0.0000
 22 H      0.9211     1.0000     0.0789     0.9773     0.9773     0.0000
 23 H      0.9177     1.0000     0.0823     0.9749     0.9749    -0.0000
 24 H      0.9148     1.0000     0.0852     0.9746     0.9746     0.0000
 25 H      0.9189     1.0000     0.0811     0.9763     0.9763     0.0000
 26 H      0.9260     1.0000     0.0740     0.9741     0.9741    -0.0000
 27 H      0.9117     1.0000     0.0883     0.9787     0.9787    -0.0000
 28 H      0.9172     1.0000     0.0828     0.9751     0.9751     0.0000
 29 H      0.9177     1.0000     0.0823     0.9730     0.9730    -0.0000
 30 C      6.2415     6.0000    -0.2415     3.8797     3.8797    -0.0000
 31 C      6.1217     6.0000    -0.1217     3.9018     3.9018     0.0000
 32 C      6.1987     6.0000    -0.1987     3.9460     3.9460     0.0000
 33 C      6.1134     6.0000    -0.1134     3.8944     3.8944    -0.0000
 34 C      6.1702     6.0000    -0.1702     3.8913     3.8913    -0.0000
 35 H      0.9129     1.0000     0.0871     0.9712     0.9712    -0.0000
 36 H      0.9130     1.0000     0.0870     0.9729     0.9729    -0.0000
 37 H      0.9153     1.0000     0.0847     0.9823     0.9823     0.0000
 38 H      0.9102     1.0000     0.0898     0.9772     0.9772     0.0000
 39 H      0.9070     1.0000     0.0930     0.9759     0.9759    -0.0000
 40 H      0.9125     1.0000     0.0875     0.9749     0.9749     0.0000
 41 H      0.9119     1.0000     0.0881     0.9750     0.9750    -0.0000
 42 H      0.9269     1.0000     0.0731     0.9811     0.9811     0.0000
 43 H      0.9237     1.0000     0.0763     0.9791     0.9791    -0.0000
 44 H      0.9186     1.0000     0.0814     0.9784     0.9784     0.0000
 45 C      6.1244     6.0000    -0.1244     3.8879     3.8879    -0.0000
 46 C      6.1693     6.0000    -0.1693     3.8891     3.8891    -0.0000
 47 C      6.1495     6.0000    -0.1495     3.8882     3.8882    -0.0000
 48 C      6.1534     6.0000    -0.1534     3.8860     3.8860     0.0000
 49 C      6.1993     6.0000    -0.1993     3.9041     3.9041     0.0000
 50 H      0.9151     1.0000     0.0849     0.9761     0.9761     0.0000
 51 H      0.9347     1.0000     0.0653     0.9935     0.9935     0.0000
 52 H      0.9145     1.0000     0.0855     0.9789     0.9789    -0.0000
 53 H      0.9237     1.0000     0.0763     0.9707     0.9707     0.0000
 54 H      0.9222     1.0000     0.0778     0.9752     0.9752     0.0000
 55 H      0.9269     1.0000     0.0731     0.9737     0.9737    -0.0000
 56 H      0.9269     1.0000     0.0731     0.9735     0.9735    -0.0000
 57 H      0.9201     1.0000     0.0799     0.9812     0.9812     0.0000
 58 H      0.9023     1.0000     0.0977     0.9754     0.9754     0.0000
 59 H      0.9190     1.0000     0.0810     0.9724     0.9724     0.0000
 60 C      6.1751     6.0000    -0.1751     3.9084     3.9084     0.0000
 61 C      6.1710     6.0000    -0.1710     3.8896     3.8896    -0.0000
 62 C      6.1903     6.0000    -0.1903     3.8704     3.8704    -0.0000
 63 C      6.1640     6.0000    -0.1640     3.8756     3.8756     0.0000
 64 C      6.1220     6.0000    -0.1220     3.9070     3.9070    -0.0000
 65 H      0.9081     1.0000     0.0919     0.9724     0.9724     0.0000
 66 H      0.9207     1.0000     0.0793     0.9781     0.9781    -0.0000
 67 H      0.8964     1.0000     0.1036     0.9705     0.9705    -0.0000
 68 H      0.9251     1.0000     0.0749     0.9764     0.9764    -0.0000
 69 H      0.9257     1.0000     0.0743     0.9789     0.9789     0.0000
 70 H      0.9217     1.0000     0.0783     0.9694     0.9694    -0.0000
 71 H      0.9179     1.0000     0.0821     0.9728     0.9728     0.0000
 72 H      0.9256     1.0000     0.0744     0.9736     0.9736     0.0000
 73 H      0.9214     1.0000     0.0786     0.9782     0.9782    -0.0000
 74 H      0.9138     1.0000     0.0862     0.9798     0.9798     0.0000
 75 C      6.1704     6.0000    -0.1704     3.8790     3.8790    -0.0000
 76 C      6.1684     6.0000    -0.1684     3.8857     3.8857     0.0000
 77 C      6.1808     6.0000    -0.1808     3.8894     3.8894     0.0000
 78 C      6.1518     6.0000    -0.1518     3.8811     3.8811     0.0000
 79 C      6.1875     6.0000    -0.1875     3.9025     3.9025    -0.0000
 80 H      0.9151     1.0000     0.0849     0.9735     0.9735    -0.0000
 81 H      0.9177     1.0000     0.0823     0.9702     0.9702     0.0000
 82 H      0.9206     1.0000     0.0794     0.9740     0.9740     0.0000
 83 H      0.9041     1.0000     0.0959     0.9741     0.9741     0.0000
 84 H      0.9112     1.0000     0.0888     0.9757     0.9757     0.0000
 85 H      0.9083     1.0000     0.0917     0.9716     0.9716     0.0000
 86 H      0.9207     1.0000     0.0793     0.9734     0.9734     0.0000
 87 H      0.9137     1.0000     0.0863     0.9732     0.9732     0.0000
 88 H      0.9191     1.0000     0.0809     0.9719     0.9719    -0.0000
 89 H      0.9102     1.0000     0.0898     0.9729     0.9729    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9726 B(  0-C ,  4-C ) :   0.9704 B(  0-C ,  5-H ) :   0.9995 
B(  0-C ,  6-H ) :   0.9922 B(  1-C ,  2-C ) :   0.9651 B(  1-C ,  7-H ) :   0.9865 
B(  1-C ,  8-H ) :   1.0013 B(  2-C ,  3-C ) :   0.9768 B(  2-C ,  9-H ) :   1.0009 
B(  2-C , 10-H ) :   0.9956 B(  3-C ,  4-C ) :   0.9695 B(  3-C , 11-H ) :   1.0005 
B(  3-C , 12-H ) :   0.9885 B(  4-C , 13-H ) :   0.9891 B(  4-C , 14-H ) :   1.0029 
B( 15-C , 16-C ) :   0.9731 B( 15-C , 19-C ) :   0.9744 B( 15-C , 20-H ) :   0.9836 
B( 15-C , 21-H ) :   0.9923 B( 16-C , 17-C ) :   0.9495 B( 16-C , 22-H ) :   0.9957 
B( 16-C , 23-H ) :   0.9938 B( 17-C , 18-C ) :   0.9657 B( 17-C , 24-H ) :   0.9959 
B( 17-C , 25-H ) :   1.0003 B( 18-C , 19-C ) :   0.9654 B( 18-C , 26-H ) :   0.9916 
B( 18-C , 27-H ) :   0.9901 B( 19-C , 28-H ) :   0.9958 B( 19-C , 29-H ) :   0.9880 
B( 30-C , 31-C ) :   0.9670 B( 30-C , 34-C ) :   0.9684 B( 30-C , 35-H ) :   0.9915 
B( 30-C , 36-H ) :   0.9779 B( 31-C , 32-C ) :   0.9888 B( 31-C , 37-H ) :   0.9963 
B( 31-C , 38-H ) :   0.9893 B( 32-C , 33-C ) :   0.9837 B( 32-C , 39-H ) :   0.9903 
B( 32-C , 40-H ) :   0.9908 B( 33-C , 34-C ) :   0.9765 B( 33-C , 41-H ) :   0.9808 
B( 33-C , 42-H ) :   0.9946 B( 34-C , 43-H ) :   0.9844 B( 34-C , 44-H ) :   0.9982 
B( 45-C , 46-C ) :   0.9636 B( 45-C , 49-C ) :   0.9710 B( 45-C , 50-H ) :   0.9919 
B( 45-C , 51-H ) :   0.9932 B( 46-C , 47-C ) :   0.9686 B( 46-C , 52-H ) :   0.9897 
B( 46-C , 53-H ) :   1.0017 B( 47-C , 48-C ) :   0.9678 B( 47-C , 54-H ) :   0.9855 
B( 47-C , 55-H ) :   0.9970 B( 48-C , 49-C ) :   0.9648 B( 48-C , 56-H ) :   0.9925 
B( 48-C , 57-H ) :   1.0004 B( 49-C , 58-H ) :   0.9877 B( 49-C , 59-H ) :   0.9920 
B( 60-C , 61-C ) :   0.9778 B( 60-C , 64-C ) :   0.9893 B( 60-C , 65-H ) :   0.9837 
B( 60-C , 66-H ) :   0.9915 B( 61-C , 62-C ) :   0.9653 B( 61-C , 67-H ) :   0.9843 
B( 61-C , 68-H ) :   0.9953 B( 62-C , 63-C ) :   0.9570 B( 62-C , 69-H ) :   0.9984 
B( 62-C , 70-H ) :   0.9890 B( 63-C , 64-C ) :   0.9683 B( 63-C , 71-H ) :   0.9994 
B( 63-C , 72-H ) :   0.9899 B( 64-C , 73-H ) :   0.9934 B( 64-C , 74-H ) :   0.9877 
B( 75-C , 76-C ) :   0.9642 B( 75-C , 79-C ) :   0.9643 B( 75-C , 80-H ) :   0.9968 
B( 75-C , 81-H ) :   0.9949 B( 76-C , 77-C ) :   0.9647 B( 76-C , 82-H ) :   0.9963 
B( 76-C , 83-H ) :   0.9894 B( 77-C , 78-C ) :   0.9659 B( 77-C , 84-H ) :   0.9942 
B( 77-C , 85-H ) :   0.9876 B( 78-C , 79-C ) :   0.9738 B( 78-C , 86-H ) :   0.9949 
B( 78-C , 87-H ) :   0.9895 B( 79-C , 88-H ) :   0.9937 B( 79-C , 89-H ) :   0.9920 


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

Total SCF time: 0 days 0 hours 3 min 50 sec 

Total time                  ....     230.838 sec
Sum of individual times     ....     226.884 sec  ( 98.3%)

Fock matrix formation       ....     213.199 sec  ( 92.4%)
  Split-RI-J                ....      19.645 sec  (  9.2% of F)
  Chain of spheres X        ....     192.646 sec  ( 90.4% of F)
Diagonalization             ....       2.163 sec  (  0.9%)
Density matrix formation    ....       0.296 sec  (  0.1%)
Population analysis         ....       0.520 sec  (  0.2%)
Initial guess               ....       1.939 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.684 sec  (  0.7%)
SOSCF solution              ....       1.935 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 290.9 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 (    0.127 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.822 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 (    1.667 sec)
  Aux angular momentum 1               ... done (    2.614 sec)
  Aux angular momentum 2               ... done (    2.743 sec)
  Aux angular momentum 3               ... done (    1.796 sec)
  Aux angular momentum 4               ... done (    0.742 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.835 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     0.779 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     6.319 sec

  Phase 2 completed in     7.709 sec
RI-Integral transformation completed in    17.553 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 =  1263.056 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.064465372 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                  ...    24141
Total number of batches                      ...      419
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4107.9 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6473e-01 (   8.8 sec)
     CP-SCF ITERATION   1:   3.4918e-02 (   8.9 sec)
     CP-SCF ITERATION   2:   7.6983e-03 (   9.0 sec)
     CP-SCF ITERATION   3:   1.4893e-03 (   9.1 sec)
     CP-SCF ITERATION   4:   4.4707e-04 (   9.1 sec)
     CP-SCF ITERATION   5:   9.1014e-05 (   9.1 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                  ...   404435
Total number of batches                      ...     6368
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4494
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 :   -0.126362
   1 C :   -0.129412
   2 C :   -0.176870
   3 C :   -0.112872
   4 C :   -0.256037
   5 H :    0.065612
   6 H :    0.087842
   7 H :    0.088917
   8 H :    0.042207
   9 H :    0.076679
  10 H :    0.089336
  11 H :    0.079724
  12 H :    0.091614
  13 H :    0.087499
  14 H :    0.087994
  15 C :   -0.130278
  16 C :   -0.192688
  17 C :   -0.187381
  18 C :   -0.143252
  19 C :   -0.207604
  20 H :    0.096275
  21 H :    0.079473
  22 H :    0.082652
  23 H :    0.086094
  24 H :    0.089125
  25 H :    0.085151
  26 H :    0.077879
  27 H :    0.092484
  28 H :    0.086783
  29 H :    0.086257
  30 C :   -0.249417
  31 C :   -0.129153
  32 C :   -0.206661
  33 C :   -0.121319
  34 C :   -0.177423
  35 H :    0.091245
  36 H :    0.091161
  37 H :    0.088427
  38 H :    0.093674
  39 H :    0.096821
  40 H :    0.091334
  41 H :    0.091879
  42 H :    0.077182
  43 H :    0.080213
  44 H :    0.085345
  45 C :   -0.131644
  46 C :   -0.176901
  47 C :   -0.157569
  48 C :   -0.160871
  49 C :   -0.206581
  50 H :    0.088788
  51 H :    0.068593
  52 H :    0.089123
  53 H :    0.080306
  54 H :    0.081578
  55 H :    0.077038
  56 H :    0.076794
  57 H :    0.083753
  58 H :    0.101446
  59 H :    0.084779
  60 C :   -0.182946
  61 C :   -0.178377
  62 C :   -0.197574
  63 C :   -0.172301
  64 C :   -0.130021
  65 H :    0.095659
  66 H :    0.083065
  67 H :    0.107305
  68 H :    0.078703
  69 H :    0.078387
  70 H :    0.082131
  71 H :    0.086240
  72 H :    0.078440
  73 H :    0.082519
  74 H :    0.090028
  75 C :   -0.178185
  76 C :   -0.175855
  77 C :   -0.188524
  78 C :   -0.159324
  79 C :   -0.194909
  80 H :    0.088677
  81 H :    0.086073
  82 H :    0.082973
  83 H :    0.099781
  84 H :    0.092481
  85 H :    0.095580
  86 H :    0.082956
  87 H :    0.090148
  88 H :    0.084607
  89 H :    0.093479
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.240360
   1 C :   -0.253964
   2 C :   -0.250483
   3 C :   -0.246338
   4 C :   -0.231843
   5 H :    0.121629
   6 H :    0.123534
   7 H :    0.116596
   8 H :    0.125560
   9 H :    0.117824
  10 H :    0.127559
  11 H :    0.127452
  12 H :    0.122680
  13 H :    0.124735
  14 H :    0.113396
  15 C :   -0.235564
  16 C :   -0.247120
  17 C :   -0.245294
  18 C :   -0.243010
  19 C :   -0.249132
  20 H :    0.123645
  21 H :    0.130131
  22 H :    0.122328
  23 H :    0.115003
  24 H :    0.117321
  25 H :    0.119457
  26 H :    0.121582
  27 H :    0.119685
  28 H :    0.125754
  29 H :    0.121731
  30 C :   -0.248686
  31 C :   -0.229812
  32 C :   -0.228757
  33 C :   -0.261232
  34 C :   -0.253251
  35 H :    0.123205
  36 H :    0.123933
  37 H :    0.117734
  38 H :    0.121870
  39 H :    0.123017
  40 H :    0.122072
  41 H :    0.127150
  42 H :    0.124438
  43 H :    0.121623
  44 H :    0.122003
  45 C :   -0.236272
  46 C :   -0.271484
  47 C :   -0.252167
  48 C :   -0.253635
  49 C :   -0.234670
  50 H :    0.128869
  51 H :    0.121697
  52 H :    0.124913
  53 H :    0.133731
  54 H :    0.127440
  55 H :    0.130914
  56 H :    0.126809
  57 H :    0.106871
  58 H :    0.121909
  59 H :    0.129093
  60 C :   -0.233540
  61 C :   -0.248576
  62 C :   -0.264358
  63 C :   -0.268055
  64 C :   -0.243467
  65 H :    0.122882
  66 H :    0.125006
  67 H :    0.123519
  68 H :    0.129814
  69 H :    0.118442
  70 H :    0.128688
  71 H :    0.131280
  72 H :    0.123105
  73 H :    0.128244
  74 H :    0.125668
  75 C :   -0.253122
  76 C :   -0.239051
  77 C :   -0.225310
  78 C :   -0.249038
  79 C :   -0.249625
  80 H :    0.114538
  81 H :    0.125391
  82 H :    0.127638
  83 H :    0.116881
  84 H :    0.116198
  85 H :    0.118440
  86 H :    0.122475
  87 H :    0.122585
  88 H :    0.127531
  89 H :    0.121997

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.772882  s :     2.772882
      pz      :     0.990379  p :     2.993351
      px      :     1.004442
      py      :     0.998530
      dz2     :     0.061446  d :     0.426831
      dxz     :     0.095865
      dyz     :     0.105584
      dx2y2   :     0.068401
      dxy     :     0.095535
      f0      :     0.006741  f :     0.047296
      f+1     :     0.006574
      f-1     :     0.007583
      f+2     :     0.005435
      f-2     :     0.007192
      f+3     :     0.007229
      f-3     :     0.006541
  1 C s       :     2.745348  s :     2.745348
      pz      :     0.997353  p :     3.015062
      px      :     1.016779
      py      :     1.000931
      dz2     :     0.110976  d :     0.441748
      dxz     :     0.086272
      dyz     :     0.094134
      dx2y2   :     0.100708
      dxy     :     0.049657
      f0      :     0.007394  f :     0.051806
      f+1     :     0.010138
      f-1     :     0.010481
      f+2     :     0.006316
      f-2     :     0.006464
      f+3     :     0.004103
      f-3     :     0.006910
  2 C s       :     2.749126  s :     2.749126
      pz      :     0.992247  p :     3.000934
      px      :     0.995932
      py      :     1.012755
      dz2     :     0.089537  d :     0.448522
      dxz     :     0.101678
      dyz     :     0.100234
      dx2y2   :     0.091636
      dxy     :     0.065437
      f0      :     0.009861  f :     0.051900
      f+1     :     0.008253
      f-1     :     0.007840
      f+2     :     0.006514
      f-2     :     0.006705
      f+3     :     0.006740
      f-3     :     0.005987
  3 C s       :     2.758198  s :     2.758198
      pz      :     0.989383  p :     3.005138
      px      :     1.008720
      py      :     1.007035
      dz2     :     0.071913  d :     0.433512
      dxz     :     0.091509
      dyz     :     0.104910
      dx2y2   :     0.078698
      dxy     :     0.086481
      f0      :     0.009879  f :     0.049490
      f+1     :     0.006622
      f-1     :     0.005894
      f+2     :     0.005194
      f-2     :     0.007580
      f+3     :     0.006129
      f-3     :     0.008191
  4 C s       :     2.792787  s :     2.792787
      pz      :     0.990559  p :     2.995616
      px      :     0.995347
      py      :     1.009711
      dz2     :     0.099416  d :     0.400876
      dxz     :     0.083244
      dyz     :     0.077155
      dx2y2   :     0.109614
      dxy     :     0.031446
      f0      :     0.006147  f :     0.042564
      f+1     :     0.007384
      f-1     :     0.007704
      f+2     :     0.006075
      f-2     :     0.008208
      f+3     :     0.003486
      f-3     :     0.003560
  5 H s       :     0.814023  s :     0.814023
      pz      :     0.018309  p :     0.064348
      px      :     0.020371
      py      :     0.025668
  6 H s       :     0.812850  s :     0.812850
      pz      :     0.023379  p :     0.063616
      px      :     0.020866
      py      :     0.019371
  7 H s       :     0.814965  s :     0.814965
      pz      :     0.016758  p :     0.068439
      px      :     0.016258
      py      :     0.035423
  8 H s       :     0.800709  s :     0.800709
      pz      :     0.017624  p :     0.073731
      px      :     0.036265
      py      :     0.019842
  9 H s       :     0.811173  s :     0.811173
      pz      :     0.020489  p :     0.071003
      px      :     0.019523
      py      :     0.030991
 10 H s       :     0.810386  s :     0.810386
      pz      :     0.016639  p :     0.062055
      px      :     0.030802
      py      :     0.014614
 11 H s       :     0.803229  s :     0.803229
      pz      :     0.018741  p :     0.069319
      px      :     0.030854
      py      :     0.019724
 12 H s       :     0.812404  s :     0.812404
      pz      :     0.022563  p :     0.064916
      px      :     0.017010
      py      :     0.025343
 13 H s       :     0.819261  s :     0.819261
      pz      :     0.011938  p :     0.056004
      px      :     0.032241
      py      :     0.011825
 14 H s       :     0.818535  s :     0.818535
      pz      :     0.014861  p :     0.068069
      px      :     0.015551
      py      :     0.037658
 15 C s       :     2.781943  s :     2.781943
      pz      :     1.008721  p :     2.996941
      px      :     0.991225
      py      :     0.996994
      dz2     :     0.063248  d :     0.412016
      dxz     :     0.076281
      dyz     :     0.095921
      dx2y2   :     0.078830
      dxy     :     0.097737
      f0      :     0.004840  f :     0.044664
      f+1     :     0.004225
      f-1     :     0.008267
      f+2     :     0.006012
      f-2     :     0.006562
      f+3     :     0.006183
      f-3     :     0.008576
 16 C s       :     2.763816  s :     2.763816
      pz      :     1.006351  p :     3.004339
      px      :     1.000117
      py      :     0.997871
      dz2     :     0.112986  d :     0.430491
      dxz     :     0.082610
      dyz     :     0.041890
      dx2y2   :     0.113504
      dxy     :     0.079502
      f0      :     0.006153  f :     0.048474
      f+1     :     0.005956
      f-1     :     0.004626
      f+2     :     0.009558
      f-2     :     0.006067
      f+3     :     0.005934
      f-3     :     0.010180
 17 C s       :     2.757504  s :     2.757504
      pz      :     1.009290  p :     3.000362
      px      :     0.992767
      py      :     0.998305
      dz2     :     0.088731  d :     0.439518
      dxz     :     0.092737
      dyz     :     0.060092
      dx2y2   :     0.085967
      dxy     :     0.111991
      f0      :     0.005569  f :     0.047910
      f+1     :     0.007896
      f-1     :     0.005835
      f+2     :     0.006806
      f-2     :     0.005783
      f+3     :     0.009512
      f-3     :     0.006508
 18 C s       :     2.760068  s :     2.760068
      pz      :     0.999096  p :     3.010368
      px      :     1.004528
      py      :     1.006743
      dz2     :     0.099531  d :     0.423771
      dxz     :     0.070775
      dyz     :     0.076371
      dx2y2   :     0.075100
      dxy     :     0.101994
      f0      :     0.007096  f :     0.048804
      f+1     :     0.004601
      f-1     :     0.006733
      f+2     :     0.005691
      f-2     :     0.008664
      f+3     :     0.008913
      f-3     :     0.007106
 19 C s       :     2.783549  s :     2.783549
      pz      :     0.997719  p :     2.988852
      px      :     0.999754
      py      :     0.991379
      dz2     :     0.066694  d :     0.430845
      dxz     :     0.065044
      dyz     :     0.096793
      dx2y2   :     0.103926
      dxy     :     0.098388
      f0      :     0.006282  f :     0.045885
      f+1     :     0.003895
      f-1     :     0.003848
      f+2     :     0.007085
      f-2     :     0.006834
      f+3     :     0.010024
      f-3     :     0.007917
 20 H s       :     0.814837  s :     0.814837
      pz      :     0.017919  p :     0.061517
      px      :     0.027655
      py      :     0.015943
 21 H s       :     0.806571  s :     0.806571
      pz      :     0.028497  p :     0.063298
      px      :     0.014251
      py      :     0.020549
 22 H s       :     0.812354  s :     0.812354
      pz      :     0.015097  p :     0.065318
      px      :     0.015164
      py      :     0.035057
 23 H s       :     0.817760  s :     0.817760
      pz      :     0.036443  p :     0.067238
      px      :     0.015660
      py      :     0.015135
 24 H s       :     0.816257  s :     0.816257
      pz      :     0.016083  p :     0.066422
      px      :     0.019433
      py      :     0.030907
 25 H s       :     0.808586  s :     0.808586
      pz      :     0.033713  p :     0.071957
      px      :     0.020274
      py      :     0.017969
 26 H s       :     0.812452  s :     0.812452
      pz      :     0.035270  p :     0.065966
      px      :     0.015178
      py      :     0.015518
 27 H s       :     0.810003  s :     0.810003
      pz      :     0.019616  p :     0.070312
      px      :     0.026421
      py      :     0.024275
 28 H s       :     0.815664  s :     0.815664
      pz      :     0.032274  p :     0.058582
      px      :     0.012118
      py      :     0.014190
 29 H s       :     0.816811  s :     0.816811
      pz      :     0.020921  p :     0.061457
      px      :     0.012827
      py      :     0.027710
 30 C s       :     2.796402  s :     2.796402
      pz      :     0.996176  p :     3.003230
      px      :     1.005362
      py      :     1.001692
      dz2     :     0.083807  d :     0.406251
      dxz     :     0.110662
      dyz     :     0.053863
      dx2y2   :     0.102531
      dxy     :     0.055389
      f0      :     0.006905  f :     0.042802
      f+1     :     0.007142
      f-1     :     0.006368
      f+2     :     0.004895
      f-2     :     0.005671
      f+3     :     0.004301
      f-3     :     0.007520
 31 C s       :     2.779772  s :     2.779772
      pz      :     1.008079  p :     3.007924
      px      :     1.002867
      py      :     0.996978
      dz2     :     0.092543  d :     0.398941
      dxz     :     0.063604
      dyz     :     0.061544
      dx2y2   :     0.072362
      dxy     :     0.108888
      f0      :     0.003917  f :     0.043174
      f+1     :     0.005512
      f-1     :     0.006819
      f+2     :     0.008639
      f-2     :     0.005245
      f+3     :     0.007883
      f-3     :     0.005160
 32 C s       :     2.785915  s :     2.785915
      pz      :     1.001610  p :     2.994809
      px      :     0.996900
      py      :     0.996298
      dz2     :     0.056466  d :     0.404677
      dxz     :     0.103715
      dyz     :     0.086540
      dx2y2   :     0.076346
      dxy     :     0.081610
      f0      :     0.006807  f :     0.043356
      f+1     :     0.006426
      f-1     :     0.004405
      f+2     :     0.006285
      f-2     :     0.006605
      f+3     :     0.006819
      f-3     :     0.006009
 33 C s       :     2.762789  s :     2.762789
      pz      :     1.000823  p :     3.005370
      px      :     1.000314
      py      :     1.004233
      dz2     :     0.092235  d :     0.443810
      dxz     :     0.080241
      dyz     :     0.065140
      dx2y2   :     0.081225
      dxy     :     0.124968
      f0      :     0.005848  f :     0.049263
      f+1     :     0.007521
      f-1     :     0.004437
      f+2     :     0.005266
      f-2     :     0.008471
      f+3     :     0.008723
      f-3     :     0.008997
 34 C s       :     2.777617  s :     2.777617
      pz      :     0.985223  p :     2.993303
      px      :     0.996262
      py      :     1.011818
      dz2     :     0.078626  d :     0.436722
      dxz     :     0.066258
      dyz     :     0.119825
      dx2y2   :     0.105260
      dxy     :     0.066753
      f0      :     0.007661  f :     0.045609
      f+1     :     0.006209
      f-1     :     0.006036
      f+2     :     0.004524
      f-2     :     0.008744
      f+3     :     0.005677
      f-3     :     0.006759
 35 H s       :     0.813700  s :     0.813700
      pz      :     0.013637  p :     0.063095
      px      :     0.012978
      py      :     0.036481
 36 H s       :     0.817720  s :     0.817720
      pz      :     0.021667  p :     0.058347
      px      :     0.023143
      py      :     0.013537
 37 H s       :     0.811908  s :     0.811908
      pz      :     0.035532  p :     0.070358
      px      :     0.015347
      py      :     0.019479
 38 H s       :     0.812635  s :     0.812635
      pz      :     0.014339  p :     0.065495
      px      :     0.023116
      py      :     0.028040
 39 H s       :     0.815161  s :     0.815161
      pz      :     0.017719  p :     0.061822
      px      :     0.015405
      py      :     0.028698
 40 H s       :     0.813125  s :     0.813125
      pz      :     0.023180  p :     0.064803
      px      :     0.025941
      py      :     0.015682
 41 H s       :     0.811237  s :     0.811237
      pz      :     0.014209  p :     0.061614
      px      :     0.021248
      py      :     0.026156
 42 H s       :     0.807654  s :     0.807654
      pz      :     0.034995  p :     0.067908
      px      :     0.017397
      py      :     0.015515
 43 H s       :     0.818787  s :     0.818787
      pz      :     0.013397  p :     0.059589
      px      :     0.034540
      py      :     0.011652
 44 H s       :     0.809577  s :     0.809577
      pz      :     0.024970  p :     0.068420
      px      :     0.018096
      py      :     0.025354
 45 C s       :     2.776383  s :     2.776383
      pz      :     1.005957  p :     2.997337
      px      :     0.990409
      py      :     1.000971
      dz2     :     0.084333  d :     0.416823
      dxz     :     0.073215
      dyz     :     0.109090
      dx2y2   :     0.060302
      dxy     :     0.089883
      f0      :     0.009100  f :     0.045729
      f+1     :     0.007071
      f-1     :     0.005804
      f+2     :     0.007623
      f-2     :     0.005457
      f+3     :     0.005344
      f-3     :     0.005331
 46 C s       :     2.755895  s :     2.755895
      pz      :     1.011959  p :     3.001015
      px      :     0.997791
      py      :     0.991265
      dz2     :     0.121879  d :     0.461939
      dxz     :     0.106461
      dyz     :     0.078469
      dx2y2   :     0.114907
      dxy     :     0.040223
      f0      :     0.009810  f :     0.052635
      f+1     :     0.008704
      f-1     :     0.008562
      f+2     :     0.006663
      f-2     :     0.009170
      f+3     :     0.004743
      f-3     :     0.004982
 47 C s       :     2.770119  s :     2.770119
      pz      :     0.994558  p :     2.982338
      px      :     0.994962
      py      :     0.992818
      dz2     :     0.086118  d :     0.448288
      dxz     :     0.097213
      dyz     :     0.080914
      dx2y2   :     0.075184
      dxy     :     0.108860
      f0      :     0.005668  f :     0.051422
      f+1     :     0.009269
      f-1     :     0.007079
      f+2     :     0.006747
      f-2     :     0.008016
      f+3     :     0.008851
      f-3     :     0.005791
 48 C s       :     2.760727  s :     2.760727
      pz      :     0.991981  p :     3.005125
      px      :     1.012006
      py      :     1.001138
      dz2     :     0.101812  d :     0.439177
      dxz     :     0.083705
      dyz     :     0.109422
      dx2y2   :     0.097463
      dxy     :     0.046775
      f0      :     0.007334  f :     0.048605
      f+1     :     0.010258
      f-1     :     0.007458
      f+2     :     0.007414
      f-2     :     0.006141
      f+3     :     0.004461
      f-3     :     0.005541
 49 C s       :     2.791660  s :     2.791660
      pz      :     1.001307  p :     2.993592
      px      :     0.985609
      py      :     1.006675
      dz2     :     0.082888  d :     0.406435
      dxz     :     0.097556
      dyz     :     0.088127
      dx2y2   :     0.076851
      dxy     :     0.061013
      f0      :     0.008788  f :     0.042983
      f+1     :     0.006990
      f-1     :     0.006774
      f+2     :     0.005417
      f-2     :     0.005698
      f+3     :     0.004167
      f-3     :     0.005149
 50 H s       :     0.811432  s :     0.811432
      pz      :     0.022641  p :     0.059699
      px      :     0.012178
      py      :     0.024881
 51 H s       :     0.812551  s :     0.812551
      pz      :     0.015684  p :     0.065752
      px      :     0.026919
      py      :     0.023149
 52 H s       :     0.811362  s :     0.811362
      pz      :     0.015515  p :     0.063725
      px      :     0.033964
      py      :     0.014247
 53 H s       :     0.805239  s :     0.805239
      pz      :     0.013199  p :     0.061031
      px      :     0.014433
      py      :     0.033399
 54 H s       :     0.812180  s :     0.812180
      pz      :     0.026674  p :     0.060380
      px      :     0.016836
      py      :     0.016870
 55 H s       :     0.811675  s :     0.811675
      pz      :     0.012182  p :     0.057410
      px      :     0.020066
      py      :     0.025163
 56 H s       :     0.814412  s :     0.814412
      pz      :     0.017871  p :     0.058779
      px      :     0.013611
      py      :     0.027297
 57 H s       :     0.816132  s :     0.816132
      pz      :     0.018472  p :     0.076997
      px      :     0.038163
      py      :     0.020362
 58 H s       :     0.816111  s :     0.816111
      pz      :     0.016436  p :     0.061980
      px      :     0.012595
      py      :     0.032948
 59 H s       :     0.814349  s :     0.814349
      pz      :     0.015970  p :     0.056558
      px      :     0.024778
      py      :     0.015809
 60 C s       :     2.799027  s :     2.799027
      pz      :     1.001998  p :     2.990323
      px      :     0.989821
      py      :     0.998505
      dz2     :     0.098721  d :     0.401981
      dxz     :     0.057079
      dyz     :     0.052282
      dx2y2   :     0.084472
      dxy     :     0.109426
      f0      :     0.006169  f :     0.042209
      f+1     :     0.003446
      f-1     :     0.004500
      f+2     :     0.007528
      f-2     :     0.006137
      f+3     :     0.007635
      f-3     :     0.006795
 61 C s       :     2.780567  s :     2.780567
      pz      :     1.010961  p :     3.004540
      px      :     0.991155
      py      :     1.002424
      dz2     :     0.077765  d :     0.417277
      dxz     :     0.110522
      dyz     :     0.059301
      dx2y2   :     0.110320
      dxy     :     0.059370
      f0      :     0.006590  f :     0.046193
      f+1     :     0.007094
      f-1     :     0.005661
      f+2     :     0.007784
      f-2     :     0.004808
      f+3     :     0.005829
      f-3     :     0.008428
 62 C s       :     2.759943  s :     2.759943
      pz      :     0.992145  p :     3.001834
      px      :     1.003018
      py      :     1.006671
      dz2     :     0.094669  d :     0.451659
      dxz     :     0.077483
      dyz     :     0.097240
      dx2y2   :     0.079793
      dxy     :     0.102474
      f0      :     0.006499  f :     0.050921
      f+1     :     0.007207
      f-1     :     0.007952
      f+2     :     0.005834
      f-2     :     0.007874
      f+3     :     0.006304
      f-3     :     0.009251
 63 C s       :     2.757794  s :     2.757794
      pz      :     0.999643  p :     2.999079
      px      :     1.007742
      py      :     0.991694
      dz2     :     0.115951  d :     0.458696
      dxz     :     0.096065
      dyz     :     0.045219
      dx2y2   :     0.104512
      dxy     :     0.096948
      f0      :     0.005933  f :     0.052486
      f+1     :     0.008567
      f-1     :     0.005479
      f+2     :     0.005877
      f-2     :     0.010526
      f+3     :     0.010288
      f-3     :     0.005817
 64 C s       :     2.775713  s :     2.775713
      pz      :     1.007890  p :     2.997298
      px      :     0.999802
      py      :     0.989606
      dz2     :     0.068382  d :     0.423015
      dxz     :     0.079039
      dyz     :     0.110689
      dx2y2   :     0.110732
      dxy     :     0.054174
      f0      :     0.007513  f :     0.047440
      f+1     :     0.005531
      f-1     :     0.006170
      f+2     :     0.007357
      f-2     :     0.007378
      f+3     :     0.007282
      f-3     :     0.006210
 65 H s       :     0.816330  s :     0.816330
      pz      :     0.014648  p :     0.060788
      px      :     0.021571
      py      :     0.024569
 66 H s       :     0.815717  s :     0.815717
      pz      :     0.034962  p :     0.059276
      px      :     0.012220
      py      :     0.012095
 67 H s       :     0.814593  s :     0.814593
      pz      :     0.025278  p :     0.061888
      px      :     0.023379
      py      :     0.013231
 68 H s       :     0.808937  s :     0.808937
      pz      :     0.015895  p :     0.061249
      px      :     0.013170
      py      :     0.032184
 69 H s       :     0.810316  s :     0.810316
      pz      :     0.017972  p :     0.071242
      px      :     0.030419
      py      :     0.022851
 70 H s       :     0.814878  s :     0.814878
      pz      :     0.027429  p :     0.056434
      px      :     0.012895
      py      :     0.016110
 71 H s       :     0.807733  s :     0.807733
      pz      :     0.012910  p :     0.060987
      px      :     0.015963
      py      :     0.032114
 72 H s       :     0.813511  s :     0.813511
      pz      :     0.033547  p :     0.063384
      px      :     0.015446
      py      :     0.014391
 73 H s       :     0.808260  s :     0.808260
      pz      :     0.023630  p :     0.063495
      px      :     0.013392
      py      :     0.026474
 74 H s       :     0.812744  s :     0.812744
      pz      :     0.016444  p :     0.061587
      px      :     0.032195
      py      :     0.012948
 75 C s       :     2.766391  s :     2.766391
      pz      :     1.004422  p :     3.006825
      px      :     0.983213
      py      :     1.019190
      dz2     :     0.092805  d :     0.433326
      dxz     :     0.105231
      dyz     :     0.075191
      dx2y2   :     0.115927
      dxy     :     0.044172
      f0      :     0.009761  f :     0.046580
      f+1     :     0.005743
      f-1     :     0.006106
      f+2     :     0.006423
      f-2     :     0.007829
      f+3     :     0.004883
      f-3     :     0.005835
 76 C s       :     2.781059  s :     2.781059
      pz      :     1.013074  p :     3.005185
      px      :     0.981651
      py      :     1.010460
      dz2     :     0.102679  d :     0.408717
      dxz     :     0.059225
      dyz     :     0.085449
      dx2y2   :     0.061288
      dxy     :     0.100077
      f0      :     0.006089  f :     0.044090
      f+1     :     0.006991
      f-1     :     0.007438
      f+2     :     0.006557
      f-2     :     0.005632
      f+3     :     0.005069
      f-3     :     0.006314
 77 C s       :     2.791408  s :     2.791408
      pz      :     0.998145  p :     3.004059
      px      :     0.989814
      py      :     1.016099
      dz2     :     0.083014  d :     0.389248
      dxz     :     0.106356
      dyz     :     0.053813
      dx2y2   :     0.091310
      dxy     :     0.054756
      f0      :     0.006638  f :     0.040595
      f+1     :     0.005834
      f-1     :     0.007197
      f+2     :     0.004706
      f-2     :     0.005896
      f+3     :     0.004570
      f-3     :     0.005754
 78 C s       :     2.774672  s :     2.774672
      pz      :     0.993801  p :     3.002233
      px      :     0.998218
      py      :     1.010214
      dz2     :     0.097168  d :     0.425492
      dxz     :     0.065552
      dyz     :     0.103289
      dx2y2   :     0.105879
      dxy     :     0.053604
      f0      :     0.007357  f :     0.046641
      f+1     :     0.009275
      f-1     :     0.005656
      f+2     :     0.006999
      f-2     :     0.006225
      f+3     :     0.004565
      f-3     :     0.006564
 79 C s       :     2.773202  s :     2.773202
      pz      :     0.986043  p :     3.000899
      px      :     1.001008
      py      :     1.013849
      dz2     :     0.095506  d :     0.428857
      dxz     :     0.089388
      dyz     :     0.069374
      dx2y2   :     0.076208
      dxy     :     0.098382
      f0      :     0.004918  f :     0.046666
      f+1     :     0.008075
      f-1     :     0.006509
      f+2     :     0.006778
      f-2     :     0.006980
      f+3     :     0.008025
      f-3     :     0.005380
 80 H s       :     0.812771  s :     0.812771
      pz      :     0.017700  p :     0.072691
      px      :     0.017507
      py      :     0.037484
 81 H s       :     0.815134  s :     0.815134
      pz      :     0.015603  p :     0.059475
      px      :     0.030274
      py      :     0.013598
 82 H s       :     0.813378  s :     0.813378
      pz      :     0.012445  p :     0.058984
      px      :     0.026229
      py      :     0.020310
 83 H s       :     0.815799  s :     0.815799
      pz      :     0.031490  p :     0.067319
      px      :     0.014839
      py      :     0.020990
 84 H s       :     0.816870  s :     0.816870
      pz      :     0.014888  p :     0.066933
      px      :     0.014201
      py      :     0.037844
 85 H s       :     0.817936  s :     0.817936
      pz      :     0.023540  p :     0.063624
      px      :     0.024905
      py      :     0.015179
 86 H s       :     0.813258  s :     0.813258
      pz      :     0.019704  p :     0.064267
      px      :     0.013799
      py      :     0.030764
 87 H s       :     0.815283  s :     0.815283
      pz      :     0.013288  p :     0.062132
      px      :     0.034649
      py      :     0.014195
 88 H s       :     0.812983  s :     0.812983
      pz      :     0.029890  p :     0.059486
      px      :     0.014657
      py      :     0.014939
 89 H s       :     0.813995  s :     0.813995
      pz      :     0.015657  p :     0.064008
      px      :     0.020400
      py      :     0.027952


                      *****************************
                      * 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      6.1264     6.0000    -0.1264     3.9872     3.6625     0.3248
  1 C      6.1294     6.0000    -0.1294     4.0144     3.7000     0.3144
  2 C      6.1769     6.0000    -0.1769     4.0331     3.7155     0.3175
  3 C      6.1129     6.0000    -0.1129     3.9974     3.6839     0.3136
  4 C      6.2560     6.0000    -0.2560     4.0477     3.7095     0.3381
  5 H      0.9344     1.0000     0.0656     0.9902     0.9356     0.0546
  6 H      0.9122     1.0000     0.0878     0.9907     0.9374     0.0533
  7 H      0.9111     1.0000     0.0889     0.9802     0.9311     0.0491
  8 H      0.9578     1.0000     0.0422     0.9988     0.9438     0.0550
  9 H      0.9233     1.0000     0.0767     0.9942     0.9435     0.0507
 10 H      0.9107     1.0000     0.0893     0.9806     0.9286     0.0520
 11 H      0.9203     1.0000     0.0797     0.9955     0.9443     0.0512
 12 H      0.9084     1.0000     0.0916     0.9868     0.9358     0.0510
 13 H      0.9125     1.0000     0.0875     0.9808     0.9243     0.0566
 14 H      0.9120     1.0000     0.0880     0.9898     0.9381     0.0517
 15 C      6.1303     6.0000    -0.1303     4.0034     3.6836     0.3198
 16 C      6.1927     6.0000    -0.1927     3.9930     3.6750     0.3180
 17 C      6.1874     6.0000    -0.1874     3.9797     3.6596     0.3201
 18 C      6.1433     6.0000    -0.1433     3.9957     3.6811     0.3146
 19 C      6.2076     6.0000    -0.2076     4.0079     3.6787     0.3292
 20 H      0.9037     1.0000     0.0963     0.9863     0.9350     0.0514
 21 H      0.9205     1.0000     0.0795     0.9919     0.9380     0.0539
 22 H      0.9173     1.0000     0.0827     0.9869     0.9348     0.0521
 23 H      0.9139     1.0000     0.0861     0.9843     0.9341     0.0502
 24 H      0.9109     1.0000     0.0891     0.9840     0.9326     0.0515
 25 H      0.9148     1.0000     0.0852     0.9858     0.9358     0.0500
 26 H      0.9221     1.0000     0.0779     0.9839     0.9323     0.0516
 27 H      0.9075     1.0000     0.0925     0.9874     0.9391     0.0484
 28 H      0.9132     1.0000     0.0868     0.9844     0.9301     0.0544
 29 H      0.9137     1.0000     0.0863     0.9827     0.9295     0.0532
 30 C      6.2494     6.0000    -0.2494     3.9985     3.6589     0.3396
 31 C      6.1292     6.0000    -0.1292     4.0084     3.6899     0.3184
 32 C      6.2067     6.0000    -0.2067     4.0562     3.7299     0.3263
 33 C      6.1213     6.0000    -0.1213     4.0008     3.6868     0.3140
 34 C      6.1774     6.0000    -0.1774     4.0007     3.6758     0.3249
 35 H      0.9088     1.0000     0.0912     0.9807     0.9268     0.0539
 36 H      0.9088     1.0000     0.0912     0.9821     0.9277     0.0544
 37 H      0.9116     1.0000     0.0884     0.9917     0.9418     0.0499
 38 H      0.9063     1.0000     0.0937     0.9863     0.9356     0.0507
 39 H      0.9032     1.0000     0.0968     0.9848     0.9326     0.0522
 40 H      0.9087     1.0000     0.0913     0.9840     0.9326     0.0514
 41 H      0.9081     1.0000     0.0919     0.9842     0.9324     0.0519
 42 H      0.9228     1.0000     0.0772     0.9906     0.9395     0.0511
 43 H      0.9198     1.0000     0.0802     0.9890     0.9338     0.0552
 44 H      0.9147     1.0000     0.0853     0.9877     0.9363     0.0514
 45 C      6.1316     6.0000    -0.1316     3.9931     3.6742     0.3189
 46 C      6.1769     6.0000    -0.1769     3.9976     3.6817     0.3159
 47 C      6.1576     6.0000    -0.1576     3.9951     3.6763     0.3188
 48 C      6.1609     6.0000    -0.1609     3.9931     3.6782     0.3149
 49 C      6.2066     6.0000    -0.2066     4.0158     3.6863     0.3295
 50 H      0.9112     1.0000     0.0888     0.9852     0.9320     0.0532
 51 H      0.9314     1.0000     0.0686     1.0041     0.9505     0.0536
 52 H      0.9109     1.0000     0.0891     0.9883     0.9359     0.0524
 53 H      0.9197     1.0000     0.0803     0.9803     0.9267     0.0536
 54 H      0.9184     1.0000     0.0816     0.9847     0.9316     0.0531
 55 H      0.9230     1.0000     0.0770     0.9833     0.9291     0.0542
 56 H      0.9232     1.0000     0.0768     0.9836     0.9287     0.0548
 57 H      0.9162     1.0000     0.0838     0.9904     0.9424     0.0480
 58 H      0.8986     1.0000     0.1014     0.9844     0.9316     0.0528
 59 H      0.9152     1.0000     0.0848     0.9821     0.9260     0.0561
 60 C      6.1829     6.0000    -0.1829     4.0185     3.6888     0.3297
 61 C      6.1784     6.0000    -0.1784     3.9992     3.6755     0.3238
 62 C      6.1976     6.0000    -0.1976     3.9810     3.6620     0.3190
 63 C      6.1723     6.0000    -0.1723     3.9856     3.6693     0.3163
 64 C      6.1300     6.0000    -0.1300     4.0129     3.6958     0.3171
 65 H      0.9043     1.0000     0.0957     0.9816     0.9288     0.0528
 66 H      0.9169     1.0000     0.0831     0.9877     0.9330     0.0548
 67 H      0.8927     1.0000     0.1073     0.9792     0.9276     0.0516
 68 H      0.9213     1.0000     0.0787     0.9860     0.9315     0.0546
 69 H      0.9216     1.0000     0.0784     0.9883     0.9382     0.0501
 70 H      0.9179     1.0000     0.0821     0.9793     0.9237     0.0556
 71 H      0.9138     1.0000     0.0862     0.9819     0.9295     0.0524
 72 H      0.9216     1.0000     0.0784     0.9832     0.9312     0.0520
 73 H      0.9175     1.0000     0.0825     0.9876     0.9357     0.0519
 74 H      0.9100     1.0000     0.0900     0.9890     0.9372     0.0518
 75 C      6.1782     6.0000    -0.1782     3.9896     3.6699     0.3197
 76 C      6.1759     6.0000    -0.1759     3.9957     3.6726     0.3231
 77 C      6.1885     6.0000    -0.1885     4.0016     3.6732     0.3284
 78 C      6.1593     6.0000    -0.1593     3.9890     3.6703     0.3187
 79 C      6.1949     6.0000    -0.1949     4.0118     3.6917     0.3201
 80 H      0.9113     1.0000     0.0887     0.9830     0.9330     0.0500
 81 H      0.9139     1.0000     0.0861     0.9797     0.9253     0.0544
 82 H      0.9170     1.0000     0.0830     0.9839     0.9285     0.0554
 83 H      0.9002     1.0000     0.0998     0.9829     0.9329     0.0500
 84 H      0.9075     1.0000     0.0925     0.9850     0.9331     0.0519
 85 H      0.9044     1.0000     0.0956     0.9809     0.9287     0.0522
 86 H      0.9170     1.0000     0.0830     0.9833     0.9305     0.0527
 87 H      0.9099     1.0000     0.0901     0.9825     0.9306     0.0519
 88 H      0.9154     1.0000     0.0846     0.9815     0.9271     0.0544
 89 H      0.9065     1.0000     0.0935     0.9821     0.9303     0.0518

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9105 B(  0-C ,  4-C ) :   0.9033 B(  0-C ,  5-H ) :   0.9561 
B(  0-C ,  6-H ) :   0.9498 B(  1-C ,  2-C ) :   0.9032 B(  1-C ,  7-H ) :   0.9474 
B(  1-C ,  8-H ) :   0.9588 B(  2-C ,  3-C ) :   0.9163 B(  2-C ,  9-H ) :   0.9612 
B(  2-C , 10-H ) :   0.9535 B(  3-C ,  4-C ) :   0.9052 B(  3-C , 11-H ) :   0.9596 
B(  3-C , 12-H ) :   0.9481 B(  4-C , 13-H ) :   0.9431 B(  4-C , 14-H ) :   0.9613 
B( 15-C , 16-C ) :   0.9107 B( 15-C , 19-C ) :   0.9103 B( 15-C , 20-H ) :   0.9429 
B( 15-C , 21-H ) :   0.9497 B( 16-C , 17-C ) :   0.8874 B( 16-C , 22-H ) :   0.9545 
B( 16-C , 23-H ) :   0.9543 B( 17-C , 18-C ) :   0.9037 B( 17-C , 24-H ) :   0.9550 
B( 17-C , 25-H ) :   0.9608 B( 18-C , 19-C ) :   0.9031 B( 18-C , 26-H ) :   0.9509 
B( 18-C , 27-H ) :   0.9520 B( 19-C , 28-H ) :   0.9522 B( 19-C , 29-H ) :   0.9459 
B( 30-C , 31-C ) :   0.9044 B( 30-C , 34-C ) :   0.9015 B( 30-C , 35-H ) :   0.9479 
B( 30-C , 36-H ) :   0.9342 B( 31-C , 32-C ) :   0.9221 B( 31-C , 37-H ) :   0.9569 
B( 31-C , 38-H ) :   0.9489 B( 32-C , 33-C ) :   0.9213 B( 32-C , 39-H ) :   0.9484 
B( 32-C , 40-H ) :   0.9498 B( 33-C , 34-C ) :   0.9160 B( 33-C , 41-H ) :   0.9398 
B( 33-C , 42-H ) :   0.9545 B( 34-C , 43-H ) :   0.9408 B( 34-C , 44-H ) :   0.9572 
B( 45-C , 46-C ) :   0.9037 B( 45-C , 49-C ) :   0.9055 B( 45-C , 50-H ) :   0.9491 
B( 45-C , 51-H ) :   0.9517 B( 46-C , 47-C ) :   0.9084 B( 46-C , 52-H ) :   0.9483 
B( 46-C , 53-H ) :   0.9585 B( 47-C , 48-C ) :   0.9049 B( 47-C , 54-H ) :   0.9434 
B( 47-C , 55-H ) :   0.9536 B( 48-C , 49-C ) :   0.9039 B( 48-C , 56-H ) :   0.9490 
B( 48-C , 57-H ) :   0.9629 B( 49-C , 58-H ) :   0.9455 B( 49-C , 59-H ) :   0.9468 
B( 60-C , 61-C ) :   0.9131 B( 60-C , 64-C ) :   0.9235 B( 60-C , 65-H ) :   0.9415 
B( 60-C , 66-H ) :   0.9477 B( 61-C , 62-C ) :   0.9043 B( 61-C , 67-H ) :   0.9431 
B( 61-C , 68-H ) :   0.9514 B( 62-C , 63-C ) :   0.8967 B( 62-C , 69-H ) :   0.9586 
B( 62-C , 70-H ) :   0.9446 B( 63-C , 64-C ) :   0.9088 B( 63-C , 71-H ) :   0.9571 
B( 63-C , 72-H ) :   0.9487 B( 64-C , 73-H ) :   0.9521 B( 64-C , 74-H ) :   0.9466 
B( 75-C , 76-C ) :   0.9036 B( 75-C , 79-C ) :   0.9020 B( 75-C , 80-H ) :   0.9574 
B( 75-C , 81-H ) :   0.9513 B( 76-C , 77-C ) :   0.9000 B( 76-C , 82-H ) :   0.9519 
B( 76-C , 83-H ) :   0.9495 B( 77-C , 78-C ) :   0.9010 B( 77-C , 84-H ) :   0.9528 
B( 77-C , 85-H ) :   0.9460 B( 78-C , 79-C ) :   0.9138 B( 78-C , 86-H ) :   0.9531 
B( 78-C , 87-H ) :   0.9483 B( 79-C , 88-H ) :   0.9501 B( 79-C , 89-H ) :   0.9508 



                *******************************************
                * 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 :   -0.177130
   1 C :   -0.188252
   2 C :   -0.231708
   3 C :   -0.170245
   4 C :   -0.297426
   5 H :    0.092581
   6 H :    0.110962
   7 H :    0.109709
   8 H :    0.075503
   9 H :    0.103704
  10 H :    0.115824
  11 H :    0.107957
  12 H :    0.114357
  13 H :    0.112711
  14 H :    0.114514
  15 C :   -0.181224
  16 C :   -0.237978
  17 C :   -0.235284
  18 C :   -0.200005
  19 C :   -0.249393
  20 H :    0.115691
  21 H :    0.105126
  22 H :    0.108513
  23 H :    0.110795
  24 H :    0.115029
  25 H :    0.110583
  26 H :    0.104267
  27 H :    0.115338
  28 H :    0.112061
  29 H :    0.108621
  30 C :   -0.291745
  31 C :   -0.182716
  32 C :   -0.247491
  33 C :   -0.181834
  34 C :   -0.223912
  35 H :    0.118251
  36 H :    0.114821
  37 H :    0.111474
  38 H :    0.115583
  39 H :    0.118460
  40 H :    0.114020
  41 H :    0.113566
  42 H :    0.106006
  43 H :    0.106654
  44 H :    0.111986
  45 C :   -0.193549
  46 C :   -0.227128
  47 C :   -0.202452
  48 C :   -0.217241
  49 C :   -0.249871
  50 H :    0.111391
  51 H :    0.101336
  52 H :    0.116236
  53 H :    0.105781
  54 H :    0.105504
  55 H :    0.101002
  56 H :    0.103232
  57 H :    0.111744
  58 H :    0.125610
  59 H :    0.109053
  60 C :   -0.229616
  61 C :   -0.226189
  62 C :   -0.244057
  63 C :   -0.226289
  64 C :   -0.183993
  65 H :    0.117701
  66 H :    0.107517
  67 H :    0.128774
  68 H :    0.106174
  69 H :    0.107281
  70 H :    0.107014
  71 H :    0.113834
  72 H :    0.103500
  73 H :    0.106069
  74 H :    0.112948
  75 C :   -0.231411
  76 C :   -0.224331
  77 C :   -0.234574
  78 C :   -0.213087
  79 C :   -0.238903
  80 H :    0.115310
  81 H :    0.111375
  82 H :    0.108037
  83 H :    0.121512
  84 H :    0.118181
  85 H :    0.117675
  86 H :    0.108752
  87 H :    0.113669
  88 H :    0.110665
  89 H :    0.117489
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.259688
   1 C :   -0.273007
   2 C :   -0.269835
   3 C :   -0.265983
   4 C :   -0.250886
   5 H :    0.131126
   6 H :    0.133839
   7 H :    0.125568
   8 H :    0.133749
   9 H :    0.126664
  10 H :    0.138123
  11 H :    0.136492
  12 H :    0.132308
  13 H :    0.136884
  14 H :    0.122836
  15 C :   -0.255202
  16 C :   -0.266554
  17 C :   -0.264634
  18 C :   -0.262135
  19 C :   -0.269062
  20 H :    0.133636
  21 H :    0.139778
  22 H :    0.132135
  23 H :    0.124177
  24 H :    0.127096
  25 H :    0.128692
  26 H :    0.130237
  27 H :    0.128589
  28 H :    0.136850
  29 H :    0.132000
  30 C :   -0.268291
  31 C :   -0.249214
  32 C :   -0.247984
  33 C :   -0.280497
  34 C :   -0.273248
  35 H :    0.133257
  36 H :    0.134585
  37 H :    0.126740
  38 H :    0.131317
  39 H :    0.133600
  40 H :    0.131522
  41 H :    0.136977
  42 H :    0.134542
  43 H :    0.132285
  44 H :    0.131059
  45 C :   -0.257042
  46 C :   -0.291987
  47 C :   -0.272241
  48 C :   -0.273617
  49 C :   -0.255166
  50 H :    0.139196
  51 H :    0.130823
  52 H :    0.134323
  53 H :    0.144514
  54 H :    0.137610
  55 H :    0.141581
  56 H :    0.138361
  57 H :    0.114675
  58 H :    0.131781
  59 H :    0.140850
  60 C :   -0.253632
  61 C :   -0.268998
  62 C :   -0.284780
  63 C :   -0.288242
  64 C :   -0.263259
  65 H :    0.132625
  66 H :    0.136222
  67 H :    0.133081
  68 H :    0.140998
  69 H :    0.127249
  70 H :    0.139866
  71 H :    0.141931
  72 H :    0.132632
  73 H :    0.137833
  74 H :    0.135749
  75 C :   -0.273366
  76 C :   -0.258770
  77 C :   -0.244645
  78 C :   -0.268948
  79 C :   -0.269884
  80 H :    0.123376
  81 H :    0.136247
  82 H :    0.138013
  83 H :    0.126039
  84 H :    0.125364
  85 H :    0.128425
  86 H :    0.131701
  87 H :    0.132763
  88 H :    0.138649
  89 H :    0.131663

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.779159  s :     2.779159
      pz      :     0.998429  p :     3.016524
      px      :     1.013192
      py      :     1.004903
      dz2     :     0.061771  d :     0.417033
      dxz     :     0.092658
      dyz     :     0.101925
      dx2y2   :     0.070107
      dxy     :     0.090571
      f0      :     0.006674  f :     0.046972
      f+1     :     0.006588
      f-1     :     0.007623
      f+2     :     0.005535
      f-2     :     0.006870
      f+3     :     0.007158
      f-3     :     0.006524
  1 C s       :     2.751315  s :     2.751315
      pz      :     1.000718  p :     3.037747
      px      :     1.027276
      py      :     1.009753
      dz2     :     0.107446  d :     0.432404
      dxz     :     0.086259
      dyz     :     0.093922
      dx2y2   :     0.097692
      dxy     :     0.047085
      f0      :     0.007226  f :     0.051541
      f+1     :     0.010209
      f-1     :     0.010622
      f+2     :     0.006258
      f-2     :     0.006407
      f+3     :     0.004047
      f-3     :     0.006772
  2 C s       :     2.754893  s :     2.754893
      pz      :     0.995459  p :     3.023982
      px      :     1.006443
      py      :     1.022080
      dz2     :     0.086710  d :     0.439323
      dxz     :     0.101129
      dyz     :     0.099624
      dx2y2   :     0.090253
      dxy     :     0.061607
      f0      :     0.009762  f :     0.051637
      f+1     :     0.008332
      f-1     :     0.007927
      f+2     :     0.006339
      f-2     :     0.006684
      f+3     :     0.006591
      f-3     :     0.006001
  3 C s       :     2.764004  s :     2.764004
      pz      :     0.998000  p :     3.029263
      px      :     1.016253
      py      :     1.015010
      dz2     :     0.070653  d :     0.423516
      dxz     :     0.089618
      dyz     :     0.102077
      dx2y2   :     0.079561
      dxy     :     0.081606
      f0      :     0.009883  f :     0.049200
      f+1     :     0.006626
      f-1     :     0.005833
      f+2     :     0.005186
      f-2     :     0.007432
      f+3     :     0.006102
      f-3     :     0.008138
  4 C s       :     2.799356  s :     2.799356
      pz      :     0.990146  p :     3.018384
      px      :     1.008433
      py      :     1.019805
      dz2     :     0.097296  d :     0.390851
      dxz     :     0.082147
      dyz     :     0.076329
      dx2y2   :     0.104518
      dxy     :     0.030561
      f0      :     0.006226  f :     0.042294
      f+1     :     0.007294
      f-1     :     0.007601
      f+2     :     0.006131
      f-2     :     0.008233
      f+3     :     0.003364
      f-3     :     0.003445
  5 H s       :     0.803231  s :     0.803231
      pz      :     0.018921  p :     0.065643
      px      :     0.020888
      py      :     0.025835
  6 H s       :     0.801223  s :     0.801223
      pz      :     0.023875  p :     0.064938
      px      :     0.021320
      py      :     0.019743
  7 H s       :     0.804472  s :     0.804472
      pz      :     0.017427  p :     0.069960
      px      :     0.017023
      py      :     0.035510
  8 H s       :     0.790873  s :     0.790873
      pz      :     0.018380  p :     0.075377
      px      :     0.036596
      py      :     0.020401
  9 H s       :     0.800798  s :     0.800798
      pz      :     0.021102  p :     0.072538
      px      :     0.020122
      py      :     0.031315
 10 H s       :     0.798343  s :     0.798343
      pz      :     0.017246  p :     0.063534
      px      :     0.031030
      py      :     0.015258
 11 H s       :     0.792814  s :     0.792814
      pz      :     0.019413  p :     0.070694
      px      :     0.031013
      py      :     0.020267
 12 H s       :     0.801389  s :     0.801389
      pz      :     0.023053  p :     0.066303
      px      :     0.017530
      py      :     0.025720
 13 H s       :     0.805991  s :     0.805991
      pz      :     0.012405  p :     0.057125
      px      :     0.032364
      py      :     0.012356
 14 H s       :     0.807892  s :     0.807892
      pz      :     0.015469  p :     0.069272
      px      :     0.016186
      py      :     0.037617
 15 C s       :     2.788204  s :     2.788204
      pz      :     1.018461  p :     3.020973
      px      :     0.999713
      py      :     1.002799
      dz2     :     0.062784  d :     0.401609
      dxz     :     0.074259
      dyz     :     0.091320
      dx2y2   :     0.079045
      dxy     :     0.094200
      f0      :     0.004790  f :     0.044416
      f+1     :     0.004281
      f-1     :     0.008180
      f+2     :     0.006013
      f-2     :     0.006405
      f+3     :     0.006174
      f-3     :     0.008573
 16 C s       :     2.769324  s :     2.769324
      pz      :     1.017436  p :     3.028664
      px      :     1.003674
      py      :     1.007554
      dz2     :     0.109207  d :     0.420342
      dxz     :     0.082133
      dyz     :     0.040029
      dx2y2   :     0.109775
      dxy     :     0.079198
      f0      :     0.005964  f :     0.048224
      f+1     :     0.005897
      f-1     :     0.004656
      f+2     :     0.009593
      f-2     :     0.006033
      f+3     :     0.005923
      f-3     :     0.010158
 17 C s       :     2.763062  s :     2.763062
      pz      :     1.018731  p :     3.023409
      px      :     0.997536
      py      :     1.007142
      dz2     :     0.086337  d :     0.430603
      dxz     :     0.092131
      dyz     :     0.056987
      dx2y2   :     0.084439
      dxy     :     0.110709
      f0      :     0.005530  f :     0.047561
      f+1     :     0.007763
      f-1     :     0.005784
      f+2     :     0.006797
      f-2     :     0.005767
      f+3     :     0.009337
      f-3     :     0.006583
 18 C s       :     2.765758  s :     2.765758
      pz      :     1.008390  p :     3.034206
      px      :     1.010869
      py      :     1.014947
      dz2     :     0.096479  d :     0.413586
      dxz     :     0.071022
      dyz     :     0.072802
      dx2y2   :     0.074622
      dxy     :     0.098661
      f0      :     0.006973  f :     0.048586
      f+1     :     0.004554
      f-1     :     0.006688
      f+2     :     0.005743
      f-2     :     0.008637
      f+3     :     0.009008
      f-3     :     0.006983
 19 C s       :     2.789604  s :     2.789604
      pz      :     1.012596  p :     3.012795
      px      :     1.000062
      py      :     1.000137
      dz2     :     0.062568  d :     0.421065
      dxz     :     0.066504
      dyz     :     0.092511
      dx2y2   :     0.103111
      dxy     :     0.096370
      f0      :     0.006124  f :     0.045599
      f+1     :     0.003902
      f-1     :     0.003729
      f+2     :     0.007002
      f-2     :     0.006823
      f+3     :     0.010153
      f-3     :     0.007865
 20 H s       :     0.803724  s :     0.803724
      pz      :     0.018271  p :     0.062641
      px      :     0.027930
      py      :     0.016439
 21 H s       :     0.795800  s :     0.795800
      pz      :     0.028655  p :     0.064423
      px      :     0.014899
      py      :     0.020869
 22 H s       :     0.801237  s :     0.801237
      pz      :     0.015727  p :     0.066629
      px      :     0.015822
      py      :     0.035079
 23 H s       :     0.807261  s :     0.807261
      pz      :     0.036469  p :     0.068562
      px      :     0.016324
      py      :     0.015769
 24 H s       :     0.805003  s :     0.805003
      pz      :     0.016716  p :     0.067901
      px      :     0.020010
      py      :     0.031174
 25 H s       :     0.797886  s :     0.797886
      pz      :     0.033883  p :     0.073422
      px      :     0.020871
      py      :     0.018668
 26 H s       :     0.802571  s :     0.802571
      pz      :     0.035139  p :     0.067192
      px      :     0.015826
      py      :     0.016227
 27 H s       :     0.799717  s :     0.799717
      pz      :     0.020080  p :     0.071694
      px      :     0.026910
      py      :     0.024703
 28 H s       :     0.803373  s :     0.803373
      pz      :     0.032292  p :     0.059777
      px      :     0.012705
      py      :     0.014780
 29 H s       :     0.805331  s :     0.805331
      pz      :     0.021347  p :     0.062670
      px      :     0.013396
      py      :     0.027927
 30 C s       :     2.803235  s :     2.803235
      pz      :     1.001806  p :     3.026392
      px      :     1.011401
      py      :     1.013185
      dz2     :     0.081717  d :     0.396124
      dxz     :     0.108681
      dyz     :     0.052848
      dx2y2   :     0.097359
      dxy     :     0.055519
      f0      :     0.006872  f :     0.042540
      f+1     :     0.007166
      f-1     :     0.006309
      f+2     :     0.004834
      f-2     :     0.005677
      f+3     :     0.004321
      f-3     :     0.007360
 31 C s       :     2.785719  s :     2.785719
      pz      :     1.018483  p :     3.032383
      px      :     1.007608
      py      :     1.006292
      dz2     :     0.089218  d :     0.388240
      dxz     :     0.063776
      dyz     :     0.058556
      dx2y2   :     0.071123
      dxy     :     0.105567
      f0      :     0.003834  f :     0.042872
      f+1     :     0.005483
      f-1     :     0.006716
      f+2     :     0.008637
      f-2     :     0.005258
      f+3     :     0.007735
      f-3     :     0.005209
 32 C s       :     2.791941  s :     2.791941
      pz      :     1.009718  p :     3.018123
      px      :     1.004510
      py      :     1.003895
      dz2     :     0.057926  d :     0.394797
      dxz     :     0.100008
      dyz     :     0.082567
      dx2y2   :     0.074639
      dxy     :     0.079656
      f0      :     0.006732  f :     0.043124
      f+1     :     0.006510
      f-1     :     0.004413
      f+2     :     0.006144
      f-2     :     0.006506
      f+3     :     0.006856
      f-3     :     0.005964
 33 C s       :     2.768373  s :     2.768373
      pz      :     1.011381  p :     3.029388
      px      :     1.004796
      py      :     1.013212
      dz2     :     0.088795  d :     0.433752
      dxz     :     0.078008
      dyz     :     0.064467
      dx2y2   :     0.081649
      dxy     :     0.120834
      f0      :     0.005718  f :     0.048984
      f+1     :     0.007425
      f-1     :     0.004393
      f+2     :     0.005228
      f-2     :     0.008479
      f+3     :     0.008591
      f-3     :     0.009152
 34 C s       :     2.783989  s :     2.783989
      pz      :     0.993377  p :     3.016771
      px      :     1.006850
      py      :     1.016543
      dz2     :     0.075891  d :     0.427206
      dxz     :     0.065852
      dyz     :     0.117652
      dx2y2   :     0.102811
      dxy     :     0.064999
      f0      :     0.007732  f :     0.045283
      f+1     :     0.006186
      f-1     :     0.005894
      f+2     :     0.004436
      f-2     :     0.008754
      f+3     :     0.005512
      f-3     :     0.006769
 35 H s       :     0.802348  s :     0.802348
      pz      :     0.014223  p :     0.064395
      px      :     0.013723
      py      :     0.036450
 36 H s       :     0.806043  s :     0.806043
      pz      :     0.021989  p :     0.059372
      px      :     0.023327
      py      :     0.014056
 37 H s       :     0.801664  s :     0.801664
      pz      :     0.035624  p :     0.071597
      px      :     0.016016
      py      :     0.019956
 38 H s       :     0.802013  s :     0.802013
      pz      :     0.014968  p :     0.066670
      px      :     0.023463
      py      :     0.028238
 39 H s       :     0.803412  s :     0.803412
      pz      :     0.018212  p :     0.062988
      px      :     0.015966
      py      :     0.028810
 40 H s       :     0.802545  s :     0.802545
      pz      :     0.023505  p :     0.065933
      px      :     0.026190
      py      :     0.016238
 41 H s       :     0.800256  s :     0.800256
      pz      :     0.014819  p :     0.062767
      px      :     0.021522
      py      :     0.026426
 42 H s       :     0.796061  s :     0.796061
      pz      :     0.035114  p :     0.069398
      px      :     0.018023
      py      :     0.016261
 43 H s       :     0.806883  s :     0.806883
      pz      :     0.013994  p :     0.060832
      px      :     0.034563
      py      :     0.012274
 44 H s       :     0.799227  s :     0.799227
      pz      :     0.025334  p :     0.069713
      px      :     0.018687
      py      :     0.025693
 45 C s       :     2.782509  s :     2.782509
      pz      :     1.012705  p :     3.022380
      px      :     0.998899
      py      :     1.010776
      dz2     :     0.082225  d :     0.406643
      dxz     :     0.073744
      dyz     :     0.104802
      dx2y2   :     0.060341
      dxy     :     0.085531
      f0      :     0.009159  f :     0.045509
      f+1     :     0.007054
      f-1     :     0.005669
      f+2     :     0.007564
      f-2     :     0.005485
      f+3     :     0.005403
      f-3     :     0.005177
 46 C s       :     2.761345  s :     2.761345
      pz      :     1.014539  p :     3.025974
      px      :     1.006994
      py      :     1.004442
      dz2     :     0.120059  d :     0.452301
      dxz     :     0.104591
      dyz     :     0.077847
      dx2y2   :     0.109843
      dxy     :     0.039962
      f0      :     0.009819  f :     0.052367
      f+1     :     0.008766
      f-1     :     0.008405
      f+2     :     0.006655
      f-2     :     0.009203
      f+3     :     0.004694
      f-3     :     0.004826
 47 C s       :     2.775824  s :     2.775824
      pz      :     1.003220  p :     3.006488
      px      :     1.000567
      py      :     1.002700
      dz2     :     0.085292  d :     0.438728
      dxz     :     0.093609
      dyz     :     0.079238
      dx2y2   :     0.076155
      dxy     :     0.104434
      f0      :     0.005651  f :     0.051201
      f+1     :     0.009226
      f-1     :     0.007056
      f+2     :     0.006811
      f-2     :     0.007908
      f+3     :     0.008734
      f-3     :     0.005813
 48 C s       :     2.766109  s :     2.766109
      pz      :     0.995852  p :     3.029845
      px      :     1.020725
      py      :     1.013268
      dz2     :     0.098923  d :     0.429341
      dxz     :     0.083589
      dyz     :     0.107621
      dx2y2   :     0.094468
      dxy     :     0.044740
      f0      :     0.007185  f :     0.048322
      f+1     :     0.010237
      f-1     :     0.007595
      f+2     :     0.007322
      f-2     :     0.006120
      f+3     :     0.004407
      f-3     :     0.005455
 49 C s       :     2.797779  s :     2.797779
      pz      :     1.006124  p :     3.018136
      px      :     0.993311
      py      :     1.018701
      dz2     :     0.079710  d :     0.396472
      dxz     :     0.096624
      dyz     :     0.087190
      dx2y2   :     0.074691
      dxy     :     0.058257
      f0      :     0.008703  f :     0.042778
      f+1     :     0.007030
      f-1     :     0.006850
      f+2     :     0.005311
      f-2     :     0.005666
      f+3     :     0.004219
      f-3     :     0.004999
 50 H s       :     0.799916  s :     0.799916
      pz      :     0.023031  p :     0.060889
      px      :     0.012835
      py      :     0.025023
 51 H s       :     0.802263  s :     0.802263
      pz      :     0.016289  p :     0.066914
      px      :     0.027147
      py      :     0.023478
 52 H s       :     0.800657  s :     0.800657
      pz      :     0.016118  p :     0.065021
      px      :     0.034004
      py      :     0.014899
 53 H s       :     0.793032  s :     0.793032
      pz      :     0.013904  p :     0.062455
      px      :     0.015032
      py      :     0.033518
 54 H s       :     0.800807  s :     0.800807
      pz      :     0.027035  p :     0.061583
      px      :     0.017267
      py      :     0.017281
 55 H s       :     0.799848  s :     0.799848
      pz      :     0.012849  p :     0.058571
      px      :     0.020344
      py      :     0.025378
 56 H s       :     0.801512  s :     0.801512
      pz      :     0.018275  p :     0.060126
      px      :     0.014164
      py      :     0.027688
 57 H s       :     0.806841  s :     0.806841
      pz      :     0.019230  p :     0.078484
      px      :     0.038193
      py      :     0.021061
 58 H s       :     0.805255  s :     0.805255
      pz      :     0.016890  p :     0.062964
      px      :     0.013171
      py      :     0.032902
 59 H s       :     0.801453  s :     0.801453
      pz      :     0.016417  p :     0.057697
      px      :     0.024996
      py      :     0.016284
 60 C s       :     2.805262  s :     2.805262
      pz      :     1.014720  p :     3.014488
      px      :     0.994388
      py      :     1.005380
      dz2     :     0.093620  d :     0.391937
      dxz     :     0.057676
      dyz     :     0.050827
      dx2y2   :     0.082242
      dxy     :     0.107571
      f0      :     0.005936  f :     0.041945
      f+1     :     0.003438
      f-1     :     0.004521
      f+2     :     0.007577
      f-2     :     0.006113
      f+3     :     0.007550
      f-3     :     0.006810
 61 C s       :     2.786431  s :     2.786431
      pz      :     1.019897  p :     3.029317
      px      :     0.995523
      py      :     1.013897
      dz2     :     0.076892  d :     0.407290
      dxz     :     0.108222
      dyz     :     0.056516
      dx2y2   :     0.105438
      dxy     :     0.060221
      f0      :     0.006636  f :     0.045959
      f+1     :     0.006963
      f-1     :     0.005647
      f+2     :     0.007685
      f-2     :     0.004819
      f+3     :     0.005812
      f-3     :     0.008397
 62 C s       :     2.765726  s :     2.765726
      pz      :     1.001204  p :     3.026093
      px      :     1.010454
      py      :     1.014435
      dz2     :     0.092984  d :     0.442323
      dxz     :     0.077083
      dyz     :     0.093032
      dx2y2   :     0.080428
      dxy     :     0.098797
      f0      :     0.006557  f :     0.050639
      f+1     :     0.007174
      f-1     :     0.007735
      f+2     :     0.005809
      f-2     :     0.007856
      f+3     :     0.006405
      f-3     :     0.009102
 63 C s       :     2.763451  s :     2.763451
      pz      :     1.009377  p :     3.023453
      px      :     1.011510
      py      :     1.002566
      dz2     :     0.112638  d :     0.449114
      dxz     :     0.093507
      dyz     :     0.045398
      dx2y2   :     0.103098
      dxy     :     0.094474
      f0      :     0.005884  f :     0.052224
      f+1     :     0.008493
      f-1     :     0.005394
      f+2     :     0.005840
      f-2     :     0.010598
      f+3     :     0.010193
      f-3     :     0.005822
 64 C s       :     2.781553  s :     2.781553
      pz      :     1.015729  p :     3.021665
      px      :     1.007948
      py      :     0.997989
      dz2     :     0.069330  d :     0.412827
      dxz     :     0.075501
      dyz     :     0.106607
      dx2y2   :     0.106522
      dxy     :     0.054866
      f0      :     0.007444  f :     0.047214
      f+1     :     0.005574
      f-1     :     0.006191
      f+2     :     0.007065
      f-2     :     0.007476
      f+3     :     0.007270
      f-3     :     0.006194
 65 H s       :     0.805619  s :     0.805619
      pz      :     0.015159  p :     0.061756
      px      :     0.021809
      py      :     0.024787
 66 H s       :     0.803395  s :     0.803395
      pz      :     0.034949  p :     0.060383
      px      :     0.012761
      py      :     0.012674
 67 H s       :     0.804040  s :     0.804040
      pz      :     0.025540  p :     0.062879
      px      :     0.023561
      py      :     0.013779
 68 H s       :     0.796476  s :     0.796476
      pz      :     0.016406  p :     0.062526
      px      :     0.013761
      py      :     0.032359
 69 H s       :     0.800016  s :     0.800016
      pz      :     0.018607  p :     0.072735
      px      :     0.030772
      py      :     0.023356
 70 H s       :     0.802392  s :     0.802392
      pz      :     0.027582  p :     0.057742
      px      :     0.013493
      py      :     0.016667
 71 H s       :     0.795700  s :     0.795700
      pz      :     0.013550  p :     0.062369
      px      :     0.016525
      py      :     0.032294
 72 H s       :     0.802607  s :     0.802607
      pz      :     0.033628  p :     0.064761
      px      :     0.016091
      py      :     0.015042
 73 H s       :     0.797481  s :     0.797481
      pz      :     0.023948  p :     0.064687
      px      :     0.014016
      py      :     0.026722
 74 H s       :     0.801500  s :     0.801500
      pz      :     0.016916  p :     0.062752
      px      :     0.032294
      py      :     0.013542
 75 C s       :     2.771949  s :     2.771949
      pz      :     1.009414  p :     3.031600
      px      :     0.992577
      py      :     1.029609
      dz2     :     0.092690  d :     0.423520
      dxz     :     0.101928
      dyz     :     0.073134
      dx2y2   :     0.110868
      dxy     :     0.044900
      f0      :     0.009725  f :     0.046297
      f+1     :     0.005830
      f-1     :     0.006027
      f+2     :     0.006230
      f-2     :     0.007891
      f+3     :     0.004848
      f-3     :     0.005745
 76 C s       :     2.786913  s :     2.786913
      pz      :     1.020318  p :     3.029815
      px      :     0.989090
      py      :     1.020408
      dz2     :     0.099580  d :     0.398188
      dxz     :     0.060230
      dyz     :     0.081362
      dx2y2   :     0.061063
      dxy     :     0.095954
      f0      :     0.006207  f :     0.043854
      f+1     :     0.006937
      f-1     :     0.007175
      f+2     :     0.006502
      f-2     :     0.005748
      f+3     :     0.005137
      f-3     :     0.006147
 77 C s       :     2.797623  s :     2.797623
      pz      :     1.004401  p :     3.027671
      px      :     0.995547
      py      :     1.027723
      dz2     :     0.080181  d :     0.379017
      dxz     :     0.103661
      dyz     :     0.053841
      dx2y2   :     0.088111
      dxy     :     0.053222
      f0      :     0.006698  f :     0.040334
      f+1     :     0.005727
      f-1     :     0.007147
      f+2     :     0.004674
      f-2     :     0.005886
      f+3     :     0.004618
      f-3     :     0.005585
 78 C s       :     2.780319  s :     2.780319
      pz      :     0.999241  p :     3.027076
      px      :     1.008613
      py      :     1.019222
      dz2     :     0.094893  d :     0.415182
      dxz     :     0.065018
      dyz     :     0.100680
      dx2y2   :     0.102880
      dxy     :     0.051710
      f0      :     0.007283  f :     0.046371
      f+1     :     0.009207
      f-1     :     0.005740
      f+2     :     0.006926
      f-2     :     0.006233
      f+3     :     0.004505
      f-3     :     0.006477
 79 C s       :     2.778767  s :     2.778767
      pz      :     0.995647  p :     3.025811
      px      :     1.006460
      py      :     1.023703
      dz2     :     0.093446  d :     0.418875
      dxz     :     0.086273
      dyz     :     0.067867
      dx2y2   :     0.076471
      dxy     :     0.094818
      f0      :     0.004846  f :     0.046430
      f+1     :     0.008093
      f-1     :     0.006427
      f+2     :     0.006833
      f-2     :     0.006893
      f+3     :     0.007871
      f-3     :     0.005468
 80 H s       :     0.802581  s :     0.802581
      pz      :     0.018387  p :     0.074043
      px      :     0.018124
      py      :     0.037533
 81 H s       :     0.803029  s :     0.803029
      pz      :     0.016218  p :     0.060724
      px      :     0.030371
      py      :     0.014135
 82 H s       :     0.801898  s :     0.801898
      pz      :     0.013016  p :     0.060088
      px      :     0.026304
      py      :     0.020769
 83 H s       :     0.805470  s :     0.805470
      pz      :     0.031601  p :     0.068491
      px      :     0.015437
      py      :     0.021452
 84 H s       :     0.806548  s :     0.806548
      pz      :     0.015527  p :     0.068088
      px      :     0.014835
      py      :     0.037726
 85 H s       :     0.806839  s :     0.806839
      pz      :     0.023893  p :     0.064736
      px      :     0.025091
      py      :     0.015752
 86 H s       :     0.802844  s :     0.802844
      pz      :     0.020180  p :     0.065455
      px      :     0.014445
      py      :     0.030830
 87 H s       :     0.803886  s :     0.803886
      pz      :     0.013913  p :     0.063350
      px      :     0.034658
      py      :     0.014779
 88 H s       :     0.800628  s :     0.800628
      pz      :     0.030023  p :     0.060724
      px      :     0.015215
      py      :     0.015486
 89 H s       :     0.803198  s :     0.803198
      pz      :     0.016128  p :     0.065139
      px      :     0.020795
      py      :     0.028216


                      *****************************
                      * 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      6.1771     6.0000    -0.1771     3.9591     3.6389     0.3202
  1 C      6.1883     6.0000    -0.1883     3.9881     3.6781     0.3100
  2 C      6.2317     6.0000    -0.2317     4.0095     3.6962     0.3133
  3 C      6.1702     6.0000    -0.1702     3.9827     3.6734     0.3093
  4 C      6.2974     6.0000    -0.2974     4.0176     3.6842     0.3334
  5 H      0.9074     1.0000     0.0926     0.9894     0.9362     0.0532
  6 H      0.8890     1.0000     0.1110     0.9848     0.9328     0.0520
  7 H      0.8903     1.0000     0.1097     0.9798     0.9318     0.0480
  8 H      0.9245     1.0000     0.0755     0.9922     0.9388     0.0534
  9 H      0.8963     1.0000     0.1037     0.9894     0.9401     0.0494
 10 H      0.8842     1.0000     0.1158     0.9735     0.9227     0.0507
 11 H      0.8920     1.0000     0.1080     0.9873     0.9374     0.0499
 12 H      0.8856     1.0000     0.1144     0.9815     0.9316     0.0499
 13 H      0.8873     1.0000     0.1127     0.9742     0.9188     0.0554
 14 H      0.8855     1.0000     0.1145     0.9817     0.9312     0.0504
 15 C      6.1812     6.0000    -0.1812     3.9893     3.6734     0.3158
 16 C      6.2380     6.0000    -0.2380     3.9774     3.6635     0.3139
 17 C      6.2353     6.0000    -0.2353     3.9541     3.6380     0.3162
 18 C      6.2000     6.0000    -0.2000     3.9867     3.6760     0.3106
 19 C      6.2494     6.0000    -0.2494     3.9912     3.6665     0.3247
 20 H      0.8843     1.0000     0.1157     0.9798     0.9294     0.0504
 21 H      0.8949     1.0000     0.1051     0.9854     0.9327     0.0527
 22 H      0.8915     1.0000     0.1085     0.9783     0.9273     0.0510
 23 H      0.8892     1.0000     0.1108     0.9760     0.9267     0.0492
 24 H      0.8850     1.0000     0.1150     0.9769     0.9266     0.0503
 25 H      0.8894     1.0000     0.1106     0.9763     0.9274     0.0489
 26 H      0.8957     1.0000     0.1043     0.9794     0.9289     0.0505
 27 H      0.8847     1.0000     0.1153     0.9801     0.9328     0.0473
 28 H      0.8879     1.0000     0.1121     0.9766     0.9234     0.0532
 29 H      0.8914     1.0000     0.1086     0.9752     0.9230     0.0522
 30 C      6.2917     6.0000    -0.2917     3.9940     3.6594     0.3346
 31 C      6.1827     6.0000    -0.1827     4.0051     3.6906     0.3144
 32 C      6.2475     6.0000    -0.2475     4.0383     3.7162     0.3222
 33 C      6.1818     6.0000    -0.1818     3.9954     3.6855     0.3100
 34 C      6.2239     6.0000    -0.2239     3.9757     3.6553     0.3204
 35 H      0.8817     1.0000     0.1183     0.9718     0.9193     0.0525
 36 H      0.8852     1.0000     0.1148     0.9729     0.9196     0.0533
 37 H      0.8885     1.0000     0.1115     0.9821     0.9332     0.0489
 38 H      0.8844     1.0000     0.1156     0.9789     0.9291     0.0498
 39 H      0.8815     1.0000     0.1185     0.9762     0.9250     0.0512
 40 H      0.8860     1.0000     0.1140     0.9757     0.9252     0.0504
 41 H      0.8864     1.0000     0.1136     0.9776     0.9267     0.0509
 42 H      0.8940     1.0000     0.1060     0.9800     0.9301     0.0499
 43 H      0.8933     1.0000     0.1067     0.9837     0.9298     0.0538
 44 H      0.8880     1.0000     0.1120     0.9774     0.9271     0.0502
 45 C      6.1935     6.0000    -0.1935     3.9882     3.6733     0.3149
 46 C      6.2271     6.0000    -0.2271     3.9772     3.6656     0.3116
 47 C      6.2025     6.0000    -0.2025     3.9662     3.6516     0.3146
 48 C      6.2172     6.0000    -0.2172     3.9774     3.6666     0.3107
 49 C      6.2499     6.0000    -0.2499     4.0015     3.6764     0.3251
 50 H      0.8886     1.0000     0.1114     0.9761     0.9238     0.0522
 51 H      0.8987     1.0000     0.1013     0.9962     0.9440     0.0522
 52 H      0.8838     1.0000     0.1162     0.9829     0.9318     0.0511
 53 H      0.8942     1.0000     0.1058     0.9711     0.9185     0.0526
 54 H      0.8945     1.0000     0.1055     0.9790     0.9270     0.0520
 55 H      0.8990     1.0000     0.1010     0.9772     0.9240     0.0532
 56 H      0.8968     1.0000     0.1032     0.9757     0.9219     0.0538
 57 H      0.8883     1.0000     0.1117     0.9809     0.9341     0.0468
 58 H      0.8744     1.0000     0.1256     0.9767     0.9250     0.0516
 59 H      0.8909     1.0000     0.1091     0.9732     0.9181     0.0551
 60 C      6.2296     6.0000    -0.2296     4.0045     3.6791     0.3255
 61 C      6.2262     6.0000    -0.2262     3.9842     3.6647     0.3195
 62 C      6.2441     6.0000    -0.2441     3.9631     3.6486     0.3146
 63 C      6.2263     6.0000    -0.2263     3.9730     3.6610     0.3120
 64 C      6.1840     6.0000    -0.1840     3.9972     3.6842     0.3130
 65 H      0.8823     1.0000     0.1177     0.9753     0.9235     0.0519
 66 H      0.8925     1.0000     0.1075     0.9784     0.9247     0.0537
 67 H      0.8712     1.0000     0.1288     0.9734     0.9228     0.0506
 68 H      0.8938     1.0000     0.1062     0.9759     0.9225     0.0535
 69 H      0.8927     1.0000     0.1073     0.9790     0.9301     0.0489
 70 H      0.8930     1.0000     0.1070     0.9744     0.9200     0.0544
 71 H      0.8862     1.0000     0.1138     0.9739     0.9227     0.0511
 72 H      0.8965     1.0000     0.1035     0.9768     0.9259     0.0509
 73 H      0.8939     1.0000     0.1061     0.9802     0.9293     0.0509
 74 H      0.8871     1.0000     0.1129     0.9818     0.9310     0.0508
 75 C      6.2314     6.0000    -0.2314     3.9796     3.6640     0.3156
 76 C      6.2243     6.0000    -0.2243     3.9869     3.6678     0.3191
 77 C      6.2346     6.0000    -0.2346     3.9853     3.6609     0.3245
 78 C      6.2131     6.0000    -0.2131     3.9814     3.6667     0.3147
 79 C      6.2389     6.0000    -0.2389     3.9925     3.6765     0.3160
 80 H      0.8847     1.0000     0.1153     0.9730     0.9241     0.0489
 81 H      0.8886     1.0000     0.1114     0.9712     0.9178     0.0533
 82 H      0.8920     1.0000     0.1080     0.9771     0.9229     0.0542
 83 H      0.8785     1.0000     0.1215     0.9757     0.9266     0.0490
 84 H      0.8818     1.0000     0.1182     0.9760     0.9253     0.0507
 85 H      0.8823     1.0000     0.1177     0.9733     0.9220     0.0512
 86 H      0.8912     1.0000     0.1088     0.9763     0.9247     0.0516
 87 H      0.8863     1.0000     0.1137     0.9748     0.9239     0.0509
 88 H      0.8893     1.0000     0.1107     0.9725     0.9191     0.0533
 89 H      0.8825     1.0000     0.1175     0.9742     0.9234     0.0508

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9157 B(  0-C ,  4-C ) :   0.9055 B(  0-C ,  5-H ) :   0.9450 
B(  0-C ,  6-H ) :   0.9322 B(  1-C ,  2-C ) :   0.9041 B(  1-C ,  7-H ) :   0.9352 
B(  1-C ,  8-H ) :   0.9457 B(  2-C ,  3-C ) :   0.9262 B(  2-C ,  9-H ) :   0.9496 
B(  2-C , 10-H ) :   0.9384 B(  3-C ,  4-C ) :   0.9101 B(  3-C , 11-H ) :   0.9470 
B(  3-C , 12-H ) :   0.9351 B(  4-C , 13-H ) :   0.9286 B(  4-C , 14-H ) :   0.9458 
B( 15-C , 16-C ) :   0.9207 B( 15-C , 19-C ) :   0.9221 B( 15-C , 20-H ) :   0.9305 
B( 15-C , 21-H ) :   0.9355 B( 16-C , 17-C ) :   0.8938 B( 16-C , 22-H ) :   0.9406 
B( 16-C , 23-H ) :   0.9420 B( 17-C , 18-C ) :   0.9107 B( 17-C , 24-H ) :   0.9428 
B( 17-C , 25-H ) :   0.9469 B( 18-C , 19-C ) :   0.9119 B( 18-C , 26-H ) :   0.9398 
B( 18-C , 27-H ) :   0.9398 B( 19-C , 28-H ) :   0.9372 B( 19-C , 29-H ) :   0.9321 
B( 30-C , 31-C ) :   0.9211 B( 30-C , 34-C ) :   0.9045 B( 30-C , 35-H ) :   0.9313 
B( 30-C , 36-H ) :   0.9207 B( 31-C , 32-C ) :   0.9302 B( 31-C , 37-H ) :   0.9424 
B( 31-C , 38-H ) :   0.9376 B( 32-C , 33-C ) :   0.9322 B( 32-C , 39-H ) :   0.9326 
B( 32-C , 40-H ) :   0.9366 B( 33-C , 34-C ) :   0.9294 B( 33-C , 41-H ) :   0.9257 
B( 33-C , 42-H ) :   0.9408 B( 34-C , 43-H ) :   0.9233 B( 34-C , 44-H ) :   0.9428 
B( 45-C , 46-C ) :   0.9165 B( 45-C , 49-C ) :   0.9159 B( 45-C , 50-H ) :   0.9331 
B( 45-C , 51-H ) :   0.9407 B( 46-C , 47-C ) :   0.9138 B( 46-C , 52-H ) :   0.9353 
B( 46-C , 53-H ) :   0.9432 B( 47-C , 48-C ) :   0.9092 B( 47-C , 54-H ) :   0.9323 
B( 47-C , 55-H ) :   0.9410 B( 48-C , 49-C ) :   0.9157 B( 48-C , 56-H ) :   0.9335 
B( 48-C , 57-H ) :   0.9534 B( 49-C , 58-H ) :   0.9321 B( 49-C , 59-H ) :   0.9325 
B( 60-C , 61-C ) :   0.9234 B( 60-C , 64-C ) :   0.9304 B( 60-C , 65-H ) :   0.9310 
B( 60-C , 66-H ) :   0.9321 B( 61-C , 62-C ) :   0.9118 B( 61-C , 67-H ) :   0.9306 
B( 61-C , 68-H ) :   0.9368 B( 62-C , 63-C ) :   0.9031 B( 62-C , 69-H ) :   0.9488 
B( 62-C , 70-H ) :   0.9298 B( 63-C , 64-C ) :   0.9186 B( 63-C , 71-H ) :   0.9438 
B( 63-C , 72-H ) :   0.9370 B( 64-C , 73-H ) :   0.9383 B( 64-C , 74-H ) :   0.9347 
B( 75-C , 76-C ) :   0.9160 B( 75-C , 79-C ) :   0.9102 B( 75-C , 80-H ) :   0.9446 
B( 75-C , 81-H ) :   0.9372 B( 76-C , 77-C ) :   0.9083 B( 76-C , 82-H ) :   0.9386 
B( 76-C , 83-H ) :   0.9373 B( 77-C , 78-C ) :   0.9096 B( 77-C , 84-H ) :   0.9406 
B( 77-C , 85-H ) :   0.9337 B( 78-C , 79-C ) :   0.9249 B( 78-C , 86-H ) :   0.9420 
B( 78-C , 87-H ) :   0.9354 B( 79-C , 88-H ) :   0.9362 B( 79-C , 89-H ) :   0.9377 



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

Total time                : 1782.654 sec
Integral trafo            :   17.562 sec (  1.0%)
FC preparation            :   38.779 sec (  2.2%)
I/O of integrals          :    0.556 sec (  0.0%)
K(i,j) Operators          :  101.520 sec (  5.7%)
T(i,j) pair energies      :    9.448 sec (  0.5%)
V-calculation             :    0.127 sec (  0.0%)
V**(-1/2)                 :    0.822 sec (  0.0%)
Gamma(ia|P)               :   93.060 sec (  5.2%)
Gamma-Trafo               :    6.738 sec (  0.4%)
D(virtual)                :    2.762 sec (  0.2%)
D(internal)               :  246.572 sec ( 13.8%)
W(virtual)                :    5.517 sec (  0.3%)
W(internal)               :  506.705 sec ( 28.4%)
L(virtual)                :   91.587 sec (  5.1%)
L(internal)               :    3.338 sec (  0.2%)
G(D)                      :   21.761 sec (  1.2%)
G(Z)                      :   22.750 sec (  1.3%)
Z-Vector Solution         :   55.699 sec (  3.1%)
3-Index Derivative        :  115.435 sec (  6.5%)
2-Index Derivative        :    1.204 sec (  0.1%)
Separable Gradient (RIJ)  :   23.154 sec (  1.3%)
Separable Gradient (COSX) :  173.737 sec (  9.7%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.276402047 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.03183424  -0.01457671   0.00406370
  1:   0.00079888  -0.01848369  -0.01244100
  2:   0.02731943  -0.01404235   0.00363694
  3:  -0.02049032  -0.02339106   0.01913015
  4:  -0.01533882   0.02082273   0.03000681
  5:   0.00132746   0.01042633   0.00676157
  6:  -0.00227367  -0.01338243   0.00058806
  7:  -0.00424944   0.01645522   0.01094432
  8:   0.02856646   0.00987647   0.00292918
  9:  -0.00194521   0.03253096  -0.01150868
 10:  -0.00537626   0.00290520  -0.00411341
 11:  -0.01252516   0.00393296  -0.02221295
 12:  -0.00513957  -0.00536911  -0.00355380
 13:   0.03009717   0.00377187  -0.01900795
 14:   0.00729595  -0.00960400  -0.00463685
 15:  -0.00187828  -0.00049115  -0.01260404
 16:  -0.01272693   0.00119845  -0.01965743
 17:  -0.01048553  -0.01637551  -0.00517749
 18:   0.03683057  -0.02678064   0.01143695
 19:   0.01395601   0.02863179  -0.00452022
 20:  -0.00659812  -0.00306114  -0.01340030
 21:   0.00937321   0.00944134   0.00254615
 22:   0.01379328  -0.00157033  -0.00663253
 23:   0.00180747   0.00819476   0.01286105
 24:  -0.00460414  -0.00738341  -0.00883890
 25:  -0.02023305   0.01610496   0.02505811
 26:  -0.01571723  -0.01294570   0.00152778
 27:  -0.02044016   0.01977516  -0.00053431
 28:   0.01436116  -0.00604187   0.02120880
 29:   0.00235659  -0.00926746  -0.00420813
 30:  -0.00506434   0.00051735   0.01246892
 31:   0.00077100  -0.02111004   0.02554868
 32:  -0.01027303  -0.00605342  -0.01412534
 33:  -0.01660288   0.00221489   0.00589332
 34:  -0.03992367   0.02660799  -0.02914256
 35:   0.00191844  -0.01367062  -0.00444841
 36:   0.02111389   0.00081990   0.01681584
 37:   0.00362566  -0.00009976  -0.02464568
 38:   0.00086737   0.00225469  -0.00439660
 39:  -0.00275192   0.01355061  -0.00176001
 40:  -0.00125260   0.00416908  -0.00101273
 41:   0.01577423   0.00297495  -0.00913057
 42:   0.00386635  -0.01203414   0.01717208
 43:   0.02101313  -0.01060073  -0.00152453
 44:   0.01031919   0.00921782   0.01185462
 45:   0.01917487  -0.00663131   0.02294705
 46:  -0.01527793   0.04373222  -0.00794894
 47:   0.02202960  -0.00240034  -0.02346952
 48:  -0.05465732  -0.04198125  -0.01533223
 49:   0.02272759   0.01751700   0.02740293
 50:   0.00487187  -0.01881286  -0.00580655
 51:  -0.00442914  -0.00257141  -0.00117006
 52:   0.00201196  -0.00555083   0.00156929
 53:  -0.01056104  -0.00604662   0.00919922
 54:   0.00993653   0.01502635   0.00378130
 55:  -0.02106584  -0.01597716  -0.00695575
 56:   0.00047790   0.00627018   0.02125589
 57:   0.05751160   0.01233885  -0.00307360
 58:  -0.00781885   0.01025031  -0.01148406
 59:  -0.02560086  -0.00579653  -0.01033142
 60:   0.00049215  -0.01046547  -0.02815620
 61:  -0.01734113   0.03782528   0.01899584
 62:   0.01144110   0.02261829   0.03015137
 63:   0.00683471  -0.02207007   0.01986143
 64:  -0.00765888   0.02137590  -0.02463146
 65:   0.01726835  -0.00868219  -0.00487843
 66:  -0.00800222   0.00224342   0.02142821
 67:  -0.01792381  -0.00840330   0.00355824
 68:   0.00509753  -0.00877523  -0.00633013
 69:   0.02934274  -0.01658477  -0.00461089
 70:  -0.00441303  -0.00523209  -0.02636390
 71:  -0.00659137   0.00560911   0.00709225
 72:  -0.00491997  -0.00337286   0.00084670
 73:  -0.01176877   0.00239780  -0.00018032
 74:   0.00856960  -0.00856066  -0.00613802
 75:   0.01546887  -0.00220752   0.02498024
 76:   0.00148264   0.03597256   0.00840662
 77:   0.00272086  -0.01392278   0.00331783
 78:  -0.00654122   0.02012422  -0.02085771
 79:   0.01978588   0.00073982   0.03109011
 80:  -0.01054482  -0.03360869  -0.01488562
 81:  -0.01945421   0.01328261   0.00120337
 82:  -0.02402187  -0.00209097  -0.00390434
 83:  -0.00698403  -0.00665498  -0.00803597
 84:   0.00826256   0.00547965   0.00193254
 85:   0.01270615  -0.01059607   0.00012283
 86:  -0.00240845  -0.00242263   0.00445074
 87:   0.00779636   0.00137482   0.00181312
 88:  -0.00108324  -0.00025922  -0.01657662
 89:   0.00381704  -0.00420227  -0.01303806

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.253904
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1571.9 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.276402046934
-------------------------   --------------------


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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (39.272503, 40.240266 33.485517)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.21786       0.42665       0.69536
Nuclear contribution   :     -0.29724      -0.36954      -0.74711
                        -----------------------------------------
Total Dipole Moment    :     -0.07937       0.05712      -0.05174
                        -----------------------------------------
Magnitude (a.u.)       :      0.11063
Magnitude (Debye)      :      0.28121



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002738     0.002468     0.001849 
Rotational constants in MHz :    82.079631    73.987019    55.441964 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.070355    -0.064582     0.055849 
x,y,z [Debye]:     0.178827    -0.164155     0.141957 

 

                         *** MP2 UNRELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (39.272503, 40.240266 33.485517)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.21715       0.42691       0.69472
Nuclear contribution   :     -0.29724      -0.36954      -0.74711
                        -----------------------------------------
Total Dipole Moment    :     -0.08009       0.05738      -0.05238
                        -----------------------------------------
Magnitude (a.u.)       :      0.11158
Magnitude (Debye)      :      0.28361



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002738     0.002468     0.001849 
Rotational constants in MHz :    82.079631    73.987019    55.441964 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.070919    -0.065352     0.056117 
x,y,z [Debye]:     0.180263    -0.166112     0.142638 

 

                           *** MP2 RELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (39.272503, 40.240266 33.485517)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.21383       0.42082       0.68793
Nuclear contribution   :     -0.29724      -0.36954      -0.74711
                        -----------------------------------------
Total Dipole Moment    :     -0.08340       0.05128      -0.05918
                        -----------------------------------------
Magnitude (a.u.)       :      0.11440
Magnitude (Debye)      :      0.29079



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002738     0.002468     0.001849 
Rotational constants in MHz :    82.079631    73.987019    55.441964 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.070879    -0.073748     0.051237 
x,y,z [Debye]:     0.180161    -0.187453     0.130234 

 

Timings for individual modules:

Sum of individual times         ...     2025.460 sec (=  33.758 min)
GTO integral calculation        ...        5.533 sec (=   0.092 min)   0.3 %
SCF iterations                  ...      233.534 sec (=   3.892 min)  11.5 %
MP2 module                      ...     1786.393 sec (=  29.773 min)  88.2 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 51 seconds 896 msec
