
                                 *****************
                                 * 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  16.97  19.78  15.81  #1
| 14>   C  15.63  18.92  15.75  #2
| 15>   C  15.19  18.66  14.27  #3
| 16>   C  16.34  19.32  13.39  #4
| 17>   C  17.34  20.06  14.34  #5
| 18>   H  17.77  19.11  16.24  #6
| 19>   H  16.81  20.67  16.39  #7
| 20>   H  14.86  19.47  16.31  #8
| 21>   H  15.71  17.94  16.33  #9
| 22>   H  14.3  19.26  13.92  #10
| 23>   H  15.03  17.62  13.92  #11
| 24>   H  15.85  20.02  12.7  #12
| 25>   H  16.85  18.61  12.72  #13
| 26>   H  17.62  21.07  14.16  #14
| 27>   H  18.25  19.52  14.17  #15
| 28>   C  14.28  16.95  18.41  #16
| 29>   C  14.08  15.73  19.39  #17
| 30>   C  12.77  16.02  20.23  #18
| 31>   C  12.27  17.38  19.65  #19
| 32>   C  13.34  18.01  18.9  #20
| 33>   H  14.15  16.59  17.38  #21
| 34>   H  15.29  17.25  18.52  #22
| 35>   H  14.94  15.61  20.07  #23
| 36>   H  14.05  14.77  18.89  #24
| 37>   H  13.15  16.22  21.32  #25
| 38>   H  12.02  15.22  20.18  #26
| 39>   H  11.77  17.98  20.4  #27
| 40>   H  11.45  17.18  18.98  #28
| 41>   H  13.99  18.67  19.45  #29
| 42>   H  12.99  18.59  18.02  #30
| 43>   C  15.58  15.36  12.35  #31
| 44>   C  15.79  14.57  11.06  #32
| 45>   C  17.04  13.75  11.22  #33
| 46>   C  17.72  14.17  12.53  #34
| 47>   C  16.74  15.04  13.36  #35
| 48>   H  14.56  15.2  12.7  #36
| 49>   H  15.7  16.4  12.16  #37
| 50>   H  15.89  15.18  10.23  #38
| 51>   H  14.89  13.94  10.97  #39
| 52>   H  17.73  14.06  10.4  #40
| 53>   H  16.82  12.67  11.23  #41
| 54>   H  18.53  14.86  12.22  #42
| 55>   H  18.03  13.21  12.99  #43
| 56>   H  17.32  15.88  13.7  #44
| 57>   H  16.42  14.48  14.21  #45
| 58>   C  20.65  21.12  11.92  #46
| 59>   C  19.25  20.82  11.5  #47
| 60>   C  19.17  21.4  9.98  #48
| 61>   C  20.59  21.9  9.59  #49
| 62>   C  21.4  21.88  10.84  #50
| 63>   H  21.25  20.18  12.02  #51
| 64>   H  20.69  21.7  12.82  #52
| 65>   H  18.49  21.2  12.1  #53
| 66>   H  19.06  19.72  11.48  #54
| 67>   H  18.53  22.3  10.1  #55
| 68>   H  18.82  20.74  9.23  #56
| 69>   H  20.56  22.9  9.11  #57
| 70>   H  21.1  21.33  8.78  #58
| 71>   H  21.44  22.86  11.19  #59
| 72>   H  22.42  21.53  10.7  #60
| 73>   C  19.95  23.92  14.82  #61
| 74>   C  19.36  24.79  13.68  #62
| 75>   C  20.49  25.33  12.88  #63
| 76>   C  21.86  24.83  13.46  #64
| 77>   C  21.49  23.8  14.59  #65
| 78>   H  19.46  22.94  14.87  #66
| 79>   H  19.59  24.39  15.71  #67
| 80>   H  18.72  25.6  14.03  #68
| 81>   H  18.73  24.25  12.95  #69
| 82>   H  20.55  26.38  12.7  #70
| 83>   H  20.53  24.9  11.91  #71
| 84>   H  22.59  25.53  13.81  #72
| 85>   H  22.43  24.24  12.76  #73
| 86>   H  22.06  24.07  15.47  #74
| 87>   H  21.7  22.76  14.38  #75
| 88>   C  14.59  17.56  7.63  #76
| 89>   C  15.31  18.83  8.2  #77
| 90>   C  14.97  18.83  9.69  #78
| 91>   C  13.93  17.72  9.9  #79
| 92>   C  13.33  17.41  8.47  #80
| 93>   H  15.26  16.67  7.59  #81
| 94>   H  14.32  17.74  6.55  #82
| 95>   H  15.06  19.7  7.54  #83
| 96>   H  16.39  18.84  8.11  #84
| 97>   H  14.61  19.81  10.12  #85
| 98>   H  15.87  18.6  10.24  #86
| 99>   H  13.12  18.06  10.58  #87
|100>   H  14.47  16.86  10.3  #88
|101>   H  12.52  18.13  8.2  #89
|102>   H  13.02  16.36  8.4  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     16.970000   19.780000   15.810000
  C     15.630000   18.920000   15.750000
  C     15.190000   18.660000   14.270000
  C     16.340000   19.320000   13.390000
  C     17.340000   20.060000   14.340000
  H     17.770000   19.110000   16.240000
  H     16.810000   20.670000   16.390000
  H     14.860000   19.470000   16.310000
  H     15.710000   17.940000   16.330000
  H     14.300000   19.260000   13.920000
  H     15.030000   17.620000   13.920000
  H     15.850000   20.020000   12.700000
  H     16.850000   18.610000   12.720000
  H     17.620000   21.070000   14.160000
  H     18.250000   19.520000   14.170000
  C     14.280000   16.950000   18.410000
  C     14.080000   15.730000   19.390000
  C     12.770000   16.020000   20.230000
  C     12.270000   17.380000   19.650000
  C     13.340000   18.010000   18.900000
  H     14.150000   16.590000   17.380000
  H     15.290000   17.250000   18.520000
  H     14.940000   15.610000   20.070000
  H     14.050000   14.770000   18.890000
  H     13.150000   16.220000   21.320000
  H     12.020000   15.220000   20.180000
  H     11.770000   17.980000   20.400000
  H     11.450000   17.180000   18.980000
  H     13.990000   18.670000   19.450000
  H     12.990000   18.590000   18.020000
  C     15.580000   15.360000   12.350000
  C     15.790000   14.570000   11.060000
  C     17.040000   13.750000   11.220000
  C     17.720000   14.170000   12.530000
  C     16.740000   15.040000   13.360000
  H     14.560000   15.200000   12.700000
  H     15.700000   16.400000   12.160000
  H     15.890000   15.180000   10.230000
  H     14.890000   13.940000   10.970000
  H     17.730000   14.060000   10.400000
  H     16.820000   12.670000   11.230000
  H     18.530000   14.860000   12.220000
  H     18.030000   13.210000   12.990000
  H     17.320000   15.880000   13.700000
  H     16.420000   14.480000   14.210000
  C     20.650000   21.120000   11.920000
  C     19.250000   20.820000   11.500000
  C     19.170000   21.400000    9.980000
  C     20.590000   21.900000    9.590000
  C     21.400000   21.880000   10.840000
  H     21.250000   20.180000   12.020000
  H     20.690000   21.700000   12.820000
  H     18.490000   21.200000   12.100000
  H     19.060000   19.720000   11.480000
  H     18.530000   22.300000   10.100000
  H     18.820000   20.740000    9.230000
  H     20.560000   22.900000    9.110000
  H     21.100000   21.330000    8.780000
  H     21.440000   22.860000   11.190000
  H     22.420000   21.530000   10.700000
  C     19.950000   23.920000   14.820000
  C     19.360000   24.790000   13.680000
  C     20.490000   25.330000   12.880000
  C     21.860000   24.830000   13.460000
  C     21.490000   23.800000   14.590000
  H     19.460000   22.940000   14.870000
  H     19.590000   24.390000   15.710000
  H     18.720000   25.600000   14.030000
  H     18.730000   24.250000   12.950000
  H     20.550000   26.380000   12.700000
  H     20.530000   24.900000   11.910000
  H     22.590000   25.530000   13.810000
  H     22.430000   24.240000   12.760000
  H     22.060000   24.070000   15.470000
  H     21.700000   22.760000   14.380000
  C     14.590000   17.560000    7.630000
  C     15.310000   18.830000    8.200000
  C     14.970000   18.830000    9.690000
  C     13.930000   17.720000    9.900000
  C     13.330000   17.410000    8.470000
  H     15.260000   16.670000    7.590000
  H     14.320000   17.740000    6.550000
  H     15.060000   19.700000    7.540000
  H     16.390000   18.840000    8.110000
  H     14.610000   19.810000   10.120000
  H     15.870000   18.600000   10.240000
  H     13.120000   18.060000   10.580000
  H     14.470000   16.860000   10.300000
  H     12.520000   18.130000    8.200000
  H     13.020000   16.360000    8.400000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   32.068652   37.378783   29.876570
   1 C     6.0000    0    12.011   29.536419   35.753618   29.763187
   2 C     6.0000    0    12.011   28.704940   35.262290   26.966392
   3 C     6.0000    0    12.011   30.878125   36.509509   25.303433
   4 C     6.0000    0    12.011   32.767851   37.907906   27.098673
   5 H     1.0000    0     1.008   33.580433   36.112666   30.689152
   6 H     1.0000    0     1.008   31.766296   39.060639   30.972611
   7 H     1.0000    0     1.008   28.081330   36.792968   30.821433
   8 H     1.0000    0     1.008   29.687598   33.901687   30.859228
   9 H     1.0000    0     1.008   27.023084   36.396125   26.304988
  10 H     1.0000    0     1.008   28.402584   33.296974   26.304988
  11 H     1.0000    0     1.008   29.952159   37.832317   23.999522
  12 H     1.0000    0     1.008   31.841885   35.167803   24.037316
  13 H     1.0000    0     1.008   33.296974   39.816530   26.758522
  14 H     1.0000    0     1.008   34.487502   36.887454   26.777419
  15 C     6.0000    0    12.011   26.985289   32.030858   34.789858
  16 C     6.0000    0    12.011   26.607344   29.725392   36.641790
  17 C     6.0000    0    12.011   24.131803   30.273413   38.229160
  18 C     6.0000    0    12.011   23.186940   32.843440   37.133119
  19 C     6.0000    0    12.011   25.208947   34.033968   35.715824
  20 H     1.0000    0     1.008   26.739625   31.350557   32.843440
  21 H     1.0000    0     1.008   28.893913   32.597776   34.997728
  22 H     1.0000    0     1.008   28.232508   29.498625   37.926804
  23 H     1.0000    0     1.008   26.550652   27.911255   35.696927
  24 H     1.0000    0     1.008   24.849899   30.651358   40.288961
  25 H     1.0000    0     1.008   22.714508   28.761632   38.134673
  26 H     1.0000    0     1.008   22.242077   33.977276   38.550413
  27 H     1.0000    0     1.008   21.637364   32.465495   35.867002
  28 H     1.0000    0     1.008   26.437269   35.281187   36.755173
  29 H     1.0000    0     1.008   24.547542   35.130009   34.052865
  30 C     6.0000    0    12.011   29.441933   29.026193   23.338118
  31 C     6.0000    0    12.011   29.838776   27.533310   20.900371
  32 C     6.0000    0    12.011   32.200933   25.983734   21.202727
  33 C     6.0000    0    12.011   33.485947   26.777419   23.678268
  34 C     6.0000    0    12.011   31.634015   28.421481   25.246741
  35 H     1.0000    0     1.008   27.514413   28.723837   23.999522
  36 H     1.0000    0     1.008   29.668700   30.991509   22.979070
  37 H     1.0000    0     1.008   30.027748   28.686043   19.331898
  38 H     1.0000    0     1.008   28.138022   26.342782   20.730296
  39 H     1.0000    0     1.008   33.504844   26.569549   19.653152
  40 H     1.0000    0     1.008   31.785194   23.942830   21.221624
  41 H     1.0000    0     1.008   35.016625   28.081330   23.092453
  42 H     1.0000    0     1.008   34.071762   24.963282   24.547542
  43 H     1.0000    0     1.008   32.730057   30.008851   25.889248
  44 H     1.0000    0     1.008   31.029303   27.363234   26.853008
  45 C     6.0000    0    12.011   39.022845   39.911016   22.525536
  46 C     6.0000    0    12.011   36.377228   39.344098   21.731851
  47 C     6.0000    0    12.011   36.226050   40.440139   18.859467
  48 C     6.0000    0    12.011   38.909461   41.385002   18.122474
  49 C     6.0000    0    12.011   40.440139   41.347208   20.484631
  50 H     1.0000    0     1.008   40.156680   38.134673   22.714508
  51 H     1.0000    0     1.008   39.098434   41.007057   24.226289
  52 H     1.0000    0     1.008   34.941036   40.062194   22.865686
  53 H     1.0000    0     1.008   36.018180   37.265399   21.694056
  54 H     1.0000    0     1.008   35.016625   42.140893   19.086234
  55 H     1.0000    0     1.008   35.564646   39.192920   17.442172
  56 H     1.0000    0     1.008   38.852769   43.274728   17.215405
  57 H     1.0000    0     1.008   39.873221   40.307858   16.591795
  58 H     1.0000    0     1.008   40.515728   43.199139   21.146035
  59 H     1.0000    0     1.008   42.367660   40.685804   20.220070
  60 C     6.0000    0    12.011   37.700036   45.202249   28.005741
  61 C     6.0000    0    12.011   36.585098   46.846311   25.851454
  62 C     6.0000    0    12.011   38.720488   47.866763   24.339673
  63 C     6.0000    0    12.011   41.309413   46.921900   25.435714
  64 C     6.0000    0    12.011   40.610215   44.975482   27.571104
  65 H     1.0000    0     1.008   36.774071   43.350318   28.100228
  66 H     1.0000    0     1.008   37.019735   46.090420   29.687598
  67 H     1.0000    0     1.008   35.375673   48.376989   26.512858
  68 H     1.0000    0     1.008   35.394570   45.825859   24.471953
  69 H     1.0000    0     1.008   38.833872   49.850975   23.999522
  70 H     1.0000    0     1.008   38.796078   47.054181   22.506638
  71 H     1.0000    0     1.008   42.688913   48.244708   26.097118
  72 H     1.0000    0     1.008   42.386557   45.806961   24.112905
  73 H     1.0000    0     1.008   41.687359   45.485708   29.234063
  74 H     1.0000    0     1.008   41.007057   43.010167   27.174262
  75 C     6.0000    0    12.011   27.571104   33.183591   14.418610
  76 C     6.0000    0    12.011   28.931707   35.583543   15.495754
  77 C     6.0000    0    12.011   28.289200   35.583543   18.311446
  78 C     6.0000    0    12.011   26.323885   33.485947   18.708289
  79 C     6.0000    0    12.011   25.190049   32.900132   16.005980
  80 H     1.0000    0     1.008   28.837221   31.501735   14.343021
  81 H     1.0000    0     1.008   27.060878   33.523742   12.377706
  82 H     1.0000    0     1.008   28.459276   37.227605   14.248535
  83 H     1.0000    0     1.008   30.972611   35.602440   15.325679
  84 H     1.0000    0     1.008   27.608899   37.435475   19.124028
  85 H     1.0000    0     1.008   29.989954   35.148906   19.350796
  86 H     1.0000    0     1.008   24.793207   34.128454   19.993302
  87 H     1.0000    0     1.008   27.344337   31.860783   19.464179
  88 H     1.0000    0     1.008   23.659371   34.260735   15.495754
  89 H     1.0000    0     1.008   24.604234   30.915920   15.873700

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.593361227092     0.00000000     0.00000000
 C      2   1   0     1.565758602084   111.19537239     0.00000000
 C      3   2   1     1.591383046284   104.52191640     2.89036724
 C      1   2   3     1.541492782987   105.30693948     0.64016831
 H      1   2   3     1.128627485045   106.86094331   246.49442961
 H      1   2   3     1.074290463515   110.01257144   123.40410007
 H      2   1   3     1.099545360592   107.44416881   237.64145534
 H      2   1   3     1.141577855426   112.66100554   125.25968763
 H      3   2   1     1.128981842192   115.23383457   253.91543205
 H      3   2   1     1.108918391948   119.64439324   124.63950155
 H      4   3   2     1.098271369016   106.81845040   234.29230611
 H      4   3   2     1.101408189546   113.80646713   120.58876707
 H      5   1   2     1.063437821408   113.39858024   134.71700553
 H      5   1   2     1.071727577326   105.28079342   246.79684203
 C      9   2   1     2.711346528941   131.77864694   121.06006311
 C     16   9   2     1.577593103433   145.66782504   178.41714853
 C     17  16   9     1.582971888569   107.03033667   187.37008555
 C     18  17  16     1.560769041210   103.15293929     1.54124957
 C     19  18  17     1.450620556865   109.52774384   343.79085646
 H     16   9   2     1.098817546274    57.51512514   104.22201262
 H     16   9   2     1.059339416807    58.22444310   248.98877671
 H     17  16   9     1.102905254317   111.61016290    67.26228689
 H     17  16   9     1.082820391385   113.72098029   312.39012613
 H     18  17  16     1.171537451386   104.86625619   249.09968145
 H     18  17  16     1.097724920005   114.06234368   125.13839943
 H     19  18  17     1.082820391385   111.92333236   211.98247171
 H     19  18  17     1.077636302284   108.24558221   102.14355433
 H     20  19  18     1.077311468425   116.56127753   269.90782310
 H     20  19  18     1.110540408990   113.83108256   146.08660858
 C     11   3   2     2.806243040080   154.63504272   244.45552357
 C     31  11   3     1.527186956466   156.36605981   303.94791737
 C     32  31  11     1.503495926167   107.85208505   133.31911405
 C     33  32  31     1.534568343216   108.05825496   352.27580096
 C     34  33  32     1.551193089206   109.28825980    12.35444464
 H     31  11   3     1.090183470797    75.83040027   199.09163074
 H     31  11   3     1.064001879698    48.30453954   329.48251303
 H     32  31  11     1.034891298640   112.69552483    12.88909015
 H     32  31  11     1.102270384252   104.61664614   252.79178523
 H     33  32  31     1.115616421536   106.52543995   238.63435473
 H     33  32  31     1.102225022398   111.67987259   113.91030997
 H     34  33  32     1.108286966449   104.80183447   260.03151153
 H     34  33  32     1.108738021356   103.95092403   136.93497913
 H     35  34  33     1.075918212505   105.44979729   225.79383704
 H     35  34  33     1.067005154627   108.74545123   109.43180084
 C     15   5   1     3.658209944768   115.73721485   215.32052441
 C     46  15   5     1.492112596288    57.96959230   303.40298910
 C     47  46  15     1.628864635260   103.71885089   178.36444029
 C     48  47  46     1.555152725619   107.67729736     4.46356603
 C     49  48  47     1.489630826749   106.36460015   349.92727185
 H     46  15   5     1.119642800182    85.95393017   185.43698049
 H     46  15   5     1.071447618878    75.20363120    72.39641935
 H     47  46  15     1.040192289916   116.72558758    54.86094042
 H     47  46  15     1.116467643956   111.27273834   295.42158577
 H     48  47  46     1.110855526160   102.47298269   251.81389949
 H     48  47  46     1.058583959826   117.08911919   127.54065152
 H     49  48  47     1.109639581125   111.93400907   226.13437078
 H     49  48  47     1.114046677658   115.83881717   113.46590294
 H     50  49  48     1.041393297463   106.87437592   259.23097625
 H     50  49  48     1.087428158547   113.97448482   139.91855662
 C     52  46  15     3.078311225331   157.99613112   270.80867429
 C     61  52  46     1.550677271388    91.05632111   337.11341590
 C     62  61  52     1.486102284501   108.07795157   286.89397839
 C     63  62  61     1.569490363143   110.42837258     0.26613196
 C     61  52  46     1.561697794069    67.16042377   227.92359481
 H     61  52  46     1.096813566656    59.51218623    91.48036779
 H     61  52  46     1.068924693325   159.88614374   114.88319489
 H     62  61  52     1.090045870594   113.84385675   163.80316803
 H     62  61  52     1.105169670232   115.36327234    43.77154630
 H     63  62  61     1.067005154627   119.41594104   232.65518076
 H     63  62  61     1.061790939875   111.91766696   110.87345449
 H     64  63  62     1.070233619356   120.52284404   240.05148013
 H     64  63  62     1.078424777163   113.31506296   118.78386306
 H     65  61  52     1.082681855394   112.35155009   211.21242507
 H     65  61  52     1.081572928655   107.09430076   328.63810863
 C     38  32  31     3.756913626902   153.50983344   289.30405558
 C     76  38  32     1.567226850204    95.89377942   108.18141017
 C     77  76  38     1.528299708827   104.61842670   310.38632832
 C     78  77  76     1.535512943612   106.49985686   352.05941160
 C     76  38  32     1.521742422357    80.91216257     3.84059802
 H     76  38  32     1.114719695708    46.45403709   223.92586753
 H     76  38  32     1.127696767753   147.86014248   249.99154476
 H     77  76  38     1.120267825120   108.21131156   179.33794281
 H     77  76  38     1.083789647487   115.79028613    68.64232699
 H     78  77  76     1.129114697451   116.24538307   227.72976175
 H     78  77  76     1.079536937765   108.13393151   110.17204937
 H     79  78  77     1.110900535602   110.87395521   222.75776749
 H     79  78  77     1.091421091971   106.53641520   100.43016197
 H     80  76  38     1.116870628139   113.79774091   170.22773971
 H     80  76  38     1.097041475971   107.04344592   296.28684656

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     3.011016351613     0.00000000     0.00000000
 C      2   1   0     2.958854949770   111.19537239     0.00000000
 C      3   2   1     3.007278131642   104.52191640     2.89036724
 C      1   2   3     2.912999197261   105.30693948     0.64016831
 H      1   2   3     2.132796853952   106.86094331   246.49442961
 H      1   2   3     2.030114764327   110.01257144   123.40410007
 H      2   1   3     2.077839603343   107.44416881   237.64145534
 H      2   1   3     2.157269507305   112.66100554   125.25968763
 H      3   2   1     2.133466491913   115.23383457   253.91543205
 H      3   2   1     2.095552065650   119.64439324   124.63950155
 H      4   3   2     2.075432108167   106.81845040   234.29230611
 H      4   3   2     2.081359839901   113.80646713   120.58876707
 H      5   1   2     2.009606242914   113.39858024   134.71700553
 H      5   1   2     2.025271611316   105.28079342   246.79684203
 C      9   2   1     5.123702393856   131.77864694   121.06006311
 C     16   9   2     2.981218916252   145.66782504   178.41714853
 C     17  16   9     2.991383347092   107.03033667   187.37008555
 C     18  17  16     2.949426046190   103.15293929     1.54124957
 C     19  18  17     2.741275576712   109.52774384   343.79085646
 H     16   9   2     2.076464233606    57.51512514   104.22201262
 H     16   9   2     2.001861380632    58.22444310   248.98877671
 H     17  16   9     2.084188882322   111.61016290    67.26228689
 H     17  16   9     2.046233991944   113.72098029   312.39012613
 H     18  17  16     2.213884938752   104.86625619   249.09968145
 H     18  17  16     2.074399469190   114.06234368   125.13839943
 H     19  18  17     2.046233991944   111.92333236   211.98247171
 H     19  18  17     2.036437483288   108.24558221   102.14355433
 H     20  19  18     2.035823636256   116.56127753   269.90782310
 H     20  19  18     2.098617233644   113.83108256   146.08660858
 C     11   3   2     5.303030810975   154.63504272   244.45552357
 C     31  11   3     2.885965103018   156.36605981   303.94791737
 C     32  31  11     2.841195543921   107.85208505   133.31911405
 C     33  32  31     2.899913902463   108.05825496   352.27580096
 C     34  33  32     2.931330119430   109.28825980    12.35444464
 H     31  11   3     2.060148195535    75.83040027   199.09163074
 H     31  11   3     2.010672158606    48.30453954   329.48251303
 H     32  31  11     1.955661132807   112.69552483    12.88909015
 H     32  31  11     2.082989151769   104.61664614   252.79178523
 H     33  32  31     2.108209507208   106.52543995   238.63435473
 H     33  32  31     2.082903430287   111.67987259   113.91030997
 H     34  33  32     2.094358844382   104.80183447   260.03151153
 H     34  33  32     2.095211214628   103.95092403   136.93497913
 H     35  34  33     2.033190764133   105.44979729   225.79383704
 H     35  34  33     2.016347525727   108.74545123   109.43180084
 C     15   5   1     6.913014935999   115.73721485   215.32052441
 C     46  15   5     2.819684167958    57.96959230   303.40298910
 C     47  46  15     3.078108069871   103.71885089   178.36444029
 C     48  47  46     2.938812747841   107.67729736     4.46356603
 C     49  48  47     2.814994303202   106.36460015   349.92727185
 H     46  15   5     2.115818260161    85.95393017   185.43698049
 H     46  15   5     2.024742566522    75.20363120    72.39641935
 H     47  46  15     1.965678554557   116.72558758    54.86094042
 H     47  46  15     2.109818084461   111.27273834   295.42158577
 H     48  47  46     2.099212718795   102.47298269   251.81389949
 H     48  47  46     2.000433773832   117.08911919   127.54065152
 H     49  48  47     2.096914915686   111.93400907   226.13437078
 H     49  48  47     2.105243121178   115.83881717   113.46590294
 H     50  49  48     1.967948129905   106.87437592   259.23097625
 H     50  49  48     2.054941409967   113.97448482   139.91855662
 C     52  46  15     5.817165170851   157.99613112   270.80867429
 C     61  52  46     2.930355365020    91.05632111   337.11341590
 C     62  61  52     2.808326324702   108.07795157   286.89397839
 C     63  62  61     2.965906956170   110.42837258     0.26613196
 C     61  52  46     2.951181134739    67.16042377   227.92359481
 H     61  52  46     2.072677260949    59.51218623    91.48036779
 H     61  52  46     2.019974928170   159.88614374   114.88319489
 H     62  61  52     2.059888168835   113.84385675   163.80316803
 H     62  61  52     2.088468008254   115.36327234    43.77154630
 H     63  62  61     2.016347525727   119.41594104   232.65518076
 H     63  62  61     2.006494087842   111.91766696   110.87345449
 H     64  63  62     2.022448439898   120.52284404   240.05148013
 H     64  63  62     2.037927484874   113.31506296   118.78386306
 H     65  61  52     2.045972196861   112.35155009   211.21242507
 H     65  61  52     2.043876629022   107.09430076   328.63810863
 C     38  32  31     7.099537863641   153.50983344   289.30405558
 C     76  38  32     2.961629536613    95.89377942   108.18141017
 C     77  76  38     2.888067900234   104.61842670   310.38632832
 C     78  77  76     2.901698938518   106.49985686   352.05941160
 C     76  38  32     2.875676424624    80.91216257     3.84059802
 H     76  38  32     2.106514940977    46.45403709   223.92586753
 H     76  38  32     2.131038053161   147.86014248   249.99154476
 H     77  76  38     2.116999386121   108.21131156   179.33794281
 H     77  76  38     2.048065620529   115.79028613    68.64232699
 H     78  77  76     2.133717551968   116.24538307   227.72976175
 H     78  77  76     2.040029163829   108.13393151   110.17204937
 H     79  78  77     2.099297774314   110.87395521   222.75776749
 H     79  78  77     2.062486960611   106.53641520   100.43016197
 H     80  76  38     2.110579614204   113.79774091   170.22773971
 H     80  76  38     2.073107947137   107.04344592   296.28684656

---------------------
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             ...     77039
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    141023
          la=0 lb=0:  26933 shell pairs
          la=1 lb=0:  24350 shell pairs
          la=1 lb=1:   5533 shell pairs
          la=2 lb=0:   8928 shell pairs
          la=2 lb=1:   3951 shell pairs
          la=2 lb=2:    734 shell pairs
          la=3 lb=0:   4055 shell pairs
          la=3 lb=1:   1790 shell pairs
          la=3 lb=2:    622 shell pairs
          la=3 lb=3:    143 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.5 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2876.017897813314 Eh

SHARK setup successfully completed in   3.4 seconds

Maximum memory used throughout the entire GTOINT-calculation: 113.2 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            ....   2876.0178978133 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.808e-05
Time for diagonalization                   ...    0.276 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.240 sec
Total time needed                          ...    0.527 sec

Time for model grid setup =    0.822 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.7 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46832
Total number of batches                      ...      785
Average number of points per batch           ...       59
Average number of grid points per atom       ...      520
UseSFitting                                  ... on

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

Total number of grid points                  ...    95462
Total number of batches                      ...     1533
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1061
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                  ...   205801
Total number of batches                      ...     3260
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2287
UseSFitting                                  ... on

Time for X-Grid setup             =    4.074 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4305806736   0.000000000000 0.03642630  0.00042140  0.2193626 0.7000
  1  -1170.0650007404  -0.634420066835 0.02884385  0.00033827  0.1631729 0.7000
                               ***Turning on DIIS***
  2  -1170.4398300531  -0.374829312682 0.02087484  0.00022641  0.1209407 0.7000
  3  -1174.7898535470  -4.350023493871 0.05143164  0.00049372  0.0891332 0.0000
  4  -1170.9943245666   3.795528980378 0.00558241  0.00009052  0.0074050 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  -1171.23428726  -0.2399626918  0.000930  0.000930  0.002350  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20793199   0.0263552704  0.000350  0.000437  0.002579  0.000037
  7  -1171.20806214  -0.0001301486  0.000142  0.000282  0.001101  0.000015
  8  -1171.20808231  -0.0000201769  0.000045  0.000045  0.000278  0.000004
  9  -1171.20808362  -0.0000013044  0.000010  0.000011  0.000050  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.511371904 Eh
New exchange energy                            =   -177.511326552 Eh
Exchange energy change after final integration =      0.000045353 Eh
Total energy after final integration           =  -1171.208038249 Eh
Final COS-X integration done in                =    40.529 sec

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

Total Energy       :        -1171.20803825 Eh          -31870.19097 eV

Components:
Nuclear Repulsion  :         2876.01789781 Eh           78260.42568 eV
Electronic Energy  :        -4047.22593606 Eh         -110130.61665 eV
One Electron Energy:        -7304.88263881 Eh         -198775.96218 eV
Two Electron Energy:         3257.65670274 Eh           88645.34552 eV
Max COSX asymmetry :            0.00000545 Eh               0.00015 eV

Virial components:
Potential Energy   :        -2341.68954597 Eh          -63720.61204 eV
Kinetic Energy     :         1170.48150772 Eh           31850.42107 eV
Virial Ratio       :            2.00062071


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

  Last Energy change         ...    1.6531e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.5543e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.0700e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.6900e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.7295e-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     -11.223594      -305.4095 
   1   2.0000     -11.221049      -305.3403 
   2   2.0000     -11.220021      -305.3123 
   3   2.0000     -11.218353      -305.2669 
   4   2.0000     -11.217645      -305.2476 
   5   2.0000     -11.217241      -305.2366 
   6   2.0000     -11.214416      -305.1598 
   7   2.0000     -11.214327      -305.1573 
   8   2.0000     -11.212038      -305.0951 
   9   2.0000     -11.211955      -305.0928 
  10   2.0000     -11.211946      -305.0926 
  11   2.0000     -11.211324      -305.0756 
  12   2.0000     -11.211115      -305.0700 
  13   2.0000     -11.210200      -305.0450 
  14   2.0000     -11.210171      -305.0443 
  15   2.0000     -11.209988      -305.0393 
  16   2.0000     -11.209216      -305.0183 
  17   2.0000     -11.209081      -305.0146 
  18   2.0000     -11.208677      -305.0036 
  19   2.0000     -11.207951      -304.9839 
  20   2.0000     -11.207307      -304.9663 
  21   2.0000     -11.207232      -304.9643 
  22   2.0000     -11.203989      -304.8760 
  23   2.0000     -11.203779      -304.8703 
  24   2.0000     -11.202913      -304.8468 
  25   2.0000     -11.202569      -304.8374 
  26   2.0000     -11.202222      -304.8279 
  27   2.0000     -11.201569      -304.8102 
  28   2.0000     -11.199405      -304.7513 
  29   2.0000     -11.193244      -304.5837 
  30   2.0000      -1.113545       -30.3011 
  31   2.0000      -1.112311       -30.2675 
  32   2.0000      -1.111054       -30.2333 
  33   2.0000      -1.107361       -30.1328 
  34   2.0000      -1.104710       -30.0607 
  35   2.0000      -1.088026       -29.6067 
  36   2.0000      -0.969284       -26.3756 
  37   2.0000      -0.968537       -26.3552 
  38   2.0000      -0.967435       -26.3253 
  39   2.0000      -0.961189       -26.1553 
  40   2.0000      -0.960082       -26.1252 
  41   2.0000      -0.959336       -26.1049 
  42   2.0000      -0.958335       -26.0776 
  43   2.0000      -0.957744       -26.0615 
  44   2.0000      -0.955311       -25.9953 
  45   2.0000      -0.954697       -25.9786 
  46   2.0000      -0.945205       -25.7203 
  47   2.0000      -0.944640       -25.7050 
  48   2.0000      -0.782628       -21.2964 
  49   2.0000      -0.780699       -21.2439 
  50   2.0000      -0.780233       -21.2312 
  51   2.0000      -0.774732       -21.0815 
  52   2.0000      -0.770809       -20.9748 
  53   2.0000      -0.769573       -20.9412 
  54   2.0000      -0.768808       -20.9203 
  55   2.0000      -0.767670       -20.8894 
  56   2.0000      -0.763059       -20.7639 
  57   2.0000      -0.760647       -20.6983 
  58   2.0000      -0.760386       -20.6912 
  59   2.0000      -0.753945       -20.5159 
  60   2.0000      -0.670890       -18.2559 
  61   2.0000      -0.665148       -18.0996 
  62   2.0000      -0.650819       -17.7097 
  63   2.0000      -0.649379       -17.6705 
  64   2.0000      -0.648536       -17.6476 
  65   2.0000      -0.645595       -17.5675 
  66   2.0000      -0.644371       -17.5342 
  67   2.0000      -0.642999       -17.4969 
  68   2.0000      -0.637576       -17.3493 
  69   2.0000      -0.636391       -17.3171 
  70   2.0000      -0.632019       -17.1981 
  71   2.0000      -0.622994       -16.9525 
  72   2.0000      -0.588130       -16.0038 
  73   2.0000      -0.581086       -15.8121 
  74   2.0000      -0.578032       -15.7291 
  75   2.0000      -0.576013       -15.6741 
  76   2.0000      -0.569422       -15.4947 
  77   2.0000      -0.568220       -15.4620 
  78   2.0000      -0.566996       -15.4287 
  79   2.0000      -0.566643       -15.4191 
  80   2.0000      -0.562319       -15.3015 
  81   2.0000      -0.561902       -15.2901 
  82   2.0000      -0.560000       -15.2384 
  83   2.0000      -0.555020       -15.1029 
  84   2.0000      -0.500606       -13.6222 
  85   2.0000      -0.496896       -13.5212 
  86   2.0000      -0.490615       -13.3503 
  87   2.0000      -0.483487       -13.1563 
  88   2.0000      -0.479417       -13.0456 
  89   2.0000      -0.478899       -13.0315 
  90   2.0000      -0.477358       -12.9896 
  91   2.0000      -0.475079       -12.9276 
  92   2.0000      -0.473815       -12.8932 
  93   2.0000      -0.473243       -12.8776 
  94   2.0000      -0.471265       -12.8238 
  95   2.0000      -0.470274       -12.7968 
  96   2.0000      -0.469795       -12.7838 
  97   2.0000      -0.467725       -12.7274 
  98   2.0000      -0.467191       -12.7129 
  99   2.0000      -0.464659       -12.6440 
 100   2.0000      -0.463517       -12.6129 
 101   2.0000      -0.461661       -12.5624 
 102   2.0000      -0.460351       -12.5268 
 103   2.0000      -0.459834       -12.5127 
 104   2.0000      -0.458215       -12.4687 
 105   2.0000      -0.457584       -12.4515 
 106   2.0000      -0.452737       -12.3196 
 107   2.0000      -0.448911       -12.2155 
 108   2.0000      -0.445683       -12.1276 
 109   2.0000      -0.445321       -12.1178 
 110   2.0000      -0.443621       -12.0715 
 111   2.0000      -0.442468       -12.0402 
 112   2.0000      -0.437279       -11.8990 
 113   2.0000      -0.435536       -11.8515 
 114   2.0000      -0.434578       -11.8255 
 115   2.0000      -0.434108       -11.8127 
 116   2.0000      -0.432548       -11.7702 
 117   2.0000      -0.431452       -11.7404 
 118   2.0000      -0.428460       -11.6590 
 119   2.0000      -0.423295       -11.5185 
 120   0.0000       0.104114         2.8331 
 121   0.0000       0.120440         3.2773 
 122   0.0000       0.123958         3.3731 
 123   0.0000       0.133774         3.6402 
 124   0.0000       0.138199         3.7606 
 125   0.0000       0.141718         3.8563 
 126   0.0000       0.147968         4.0264 
 127   0.0000       0.151960         4.1351 
 128   0.0000       0.156276         4.2525 
 129   0.0000       0.159004         4.3267 
 130   0.0000       0.161475         4.3939 
 131   0.0000       0.163614         4.4522 
 132   0.0000       0.164546         4.4775 
 133   0.0000       0.169936         4.6242 
 134   0.0000       0.171824         4.6756 
 135   0.0000       0.174328         4.7437 
 136   0.0000       0.176386         4.7997 
 137   0.0000       0.180053         4.8995 
 138   0.0000       0.183944         5.0054 
 139   0.0000       0.187684         5.1072 
 140   0.0000       0.189500         5.1566 
 141   0.0000       0.191726         5.2171 
 142   0.0000       0.195030         5.3070 
 143   0.0000       0.198398         5.3987 
 144   0.0000       0.200341         5.4515 
 145   0.0000       0.200548         5.4572 
 146   0.0000       0.201806         5.4914 
 147   0.0000       0.205295         5.5864 
 148   0.0000       0.207826         5.6552 
 149   0.0000       0.211514         5.7556 
 150   0.0000       0.213533         5.8105 
 151   0.0000       0.220085         5.9888 
 152   0.0000       0.222240         6.0475 
 153   0.0000       0.225775         6.1437 
 154   0.0000       0.226088         6.1522 
 155   0.0000       0.232809         6.3351 
 156   0.0000       0.234305         6.3758 
 157   0.0000       0.237858         6.4724 
 158   0.0000       0.242282         6.5928 
 159   0.0000       0.243237         6.6188 
 160   0.0000       0.247188         6.7263 
 161   0.0000       0.250717         6.8224 
 162   0.0000       0.252127         6.8607 
 163   0.0000       0.255220         6.9449 
 164   0.0000       0.257236         6.9998 
 165   0.0000       0.258361         7.0304 
 166   0.0000       0.262628         7.1465 
 167   0.0000       0.264490         7.1971 
 168   0.0000       0.269654         7.3377 
 169   0.0000       0.272746         7.4218 
 170   0.0000       0.274963         7.4821 
 171   0.0000       0.276238         7.5168 
 172   0.0000       0.277119         7.5408 
 173   0.0000       0.280321         7.6279 
 174   0.0000       0.281964         7.6726 
 175   0.0000       0.283933         7.7262 
 176   0.0000       0.285238         7.7617 
 177   0.0000       0.289028         7.8649 
 178   0.0000       0.291436         7.9304 
 179   0.0000       0.292062         7.9474 
 180   0.0000       0.298706         8.1282 
 181   0.0000       0.300255         8.1704 
 182   0.0000       0.300944         8.1891 
 183   0.0000       0.302849         8.2409 
 184   0.0000       0.306951         8.3526 
 185   0.0000       0.307338         8.3631 
 186   0.0000       0.312766         8.5108 
 187   0.0000       0.314202         8.5499 
 188   0.0000       0.318859         8.6766 
 189   0.0000       0.320751         8.7281 
 190   0.0000       0.323684         8.8079 
 191   0.0000       0.326909         8.8956 
 192   0.0000       0.328957         8.9514 
 193   0.0000       0.330968         9.0061 
 194   0.0000       0.333110         9.0644 
 195   0.0000       0.334239         9.0951 
 196   0.0000       0.339394         9.2354 
 197   0.0000       0.339529         9.2391 
 198   0.0000       0.340828         9.2744 
 199   0.0000       0.344603         9.3771 
 200   0.0000       0.347037         9.4434 
 201   0.0000       0.349772         9.5178 
 202   0.0000       0.352532         9.5929 
 203   0.0000       0.356483         9.7004 
 204   0.0000       0.359464         9.7815 
 205   0.0000       0.360953         9.8220 
 206   0.0000       0.365227         9.9383 
 207   0.0000       0.369775        10.0621 
 208   0.0000       0.372442        10.1347 
 209   0.0000       0.379269        10.3204 
 210   0.0000       0.380688        10.3590 
 211   0.0000       0.384327        10.4581 
 212   0.0000       0.389899        10.6097 
 213   0.0000       0.391197        10.6450 
 214   0.0000       0.396897        10.8001 
 215   0.0000       0.398920        10.8552 
 216   0.0000       0.400282        10.8922 
 217   0.0000       0.403141        10.9700 
 218   0.0000       0.404380        11.0037 
 219   0.0000       0.409676        11.1478 
 220   0.0000       0.410275        11.1641 
 221   0.0000       0.414207        11.2712 
 222   0.0000       0.416657        11.3378 
 223   0.0000       0.418223        11.3804 
 224   0.0000       0.420978        11.4554 
 225   0.0000       0.424784        11.5590 
 226   0.0000       0.429536        11.6883 
 227   0.0000       0.431157        11.7324 
 228   0.0000       0.435691        11.8557 
 229   0.0000       0.436999        11.8913 
 230   0.0000       0.441466        12.0129 
 231   0.0000       0.450232        12.2514 
 232   0.0000       0.454933        12.3794 
 233   0.0000       0.458202        12.4683 
 234   0.0000       0.461159        12.5488 
 235   0.0000       0.467433        12.7195 
 236   0.0000       0.475369        12.9354 
 237   0.0000       0.478003        13.0071 
 238   0.0000       0.484032        13.1712 
 239   0.0000       0.485307        13.2059 
 240   0.0000       0.487590        13.2680 
 241   0.0000       0.494272        13.4498 
 242   0.0000       0.495367        13.4796 
 243   0.0000       0.496957        13.5229 
 244   0.0000       0.499392        13.5892 
 245   0.0000       0.502410        13.6713 
 246   0.0000       0.507540        13.8109 
 247   0.0000       0.511081        13.9072 
 248   0.0000       0.516931        14.0664 
 249   0.0000       0.518666        14.1136 
 250   0.0000       0.520078        14.1520 
 251   0.0000       0.525913        14.3108 
 252   0.0000       0.529659        14.4127 
 253   0.0000       0.530996        14.4491 
 254   0.0000       0.536006        14.5855 
 255   0.0000       0.537109        14.6155 
 256   0.0000       0.539009        14.6672 
 257   0.0000       0.544961        14.8291 
 258   0.0000       0.548535        14.9264 
 259   0.0000       0.552168        15.0253 
 260   0.0000       0.554203        15.0806 
 261   0.0000       0.557636        15.1740 
 262   0.0000       0.558691        15.2028 
 263   0.0000       0.560917        15.2633 
 264   0.0000       0.562734        15.3128 
 265   0.0000       0.565300        15.3826 
 266   0.0000       0.567059        15.4305 
 267   0.0000       0.569342        15.4926 
 268   0.0000       0.571783        15.5590 
 269   0.0000       0.572134        15.5685 
 270   0.0000       0.573732        15.6120 
 271   0.0000       0.574405        15.6303 
 272   0.0000       0.576939        15.6993 
 273   0.0000       0.579740        15.7755 
 274   0.0000       0.582433        15.8488 
 275   0.0000       0.585677        15.9371 
 276   0.0000       0.588860        16.0237 
 277   0.0000       0.591095        16.0845 
 278   0.0000       0.594633        16.1808 
 279   0.0000       0.595145        16.1947 
 280   0.0000       0.596219        16.2240 
 281   0.0000       0.598731        16.2923 
 282   0.0000       0.599874        16.3234 
 283   0.0000       0.602196        16.3866 
 284   0.0000       0.604090        16.4381 
 285   0.0000       0.605129        16.4664 
 286   0.0000       0.606473        16.5030 
 287   0.0000       0.607999        16.5445 
 288   0.0000       0.608918        16.5695 
 289   0.0000       0.612006        16.6535 
 290   0.0000       0.613861        16.7040 
 291   0.0000       0.614631        16.7250 
 292   0.0000       0.616821        16.7846 
 293   0.0000       0.617845        16.8124 
 294   0.0000       0.622250        16.9323 
 295   0.0000       0.623403        16.9637 
 296   0.0000       0.624191        16.9851 
 297   0.0000       0.626699        17.0533 
 298   0.0000       0.628670        17.1070 
 299   0.0000       0.630348        17.1526 
 300   0.0000       0.631457        17.1828 
 301   0.0000       0.633714        17.2442 
 302   0.0000       0.634790        17.2735 
 303   0.0000       0.636700        17.3255 
 304   0.0000       0.639060        17.3897 
 305   0.0000       0.641819        17.4648 
 306   0.0000       0.646706        17.5978 
 307   0.0000       0.647338        17.6150 
 308   0.0000       0.648931        17.6583 
 309   0.0000       0.651037        17.7156 
 310   0.0000       0.653487        17.7823 
 311   0.0000       0.657621        17.8948 
 312   0.0000       0.659463        17.9449 
 313   0.0000       0.662432        18.0257 
 314   0.0000       0.666756        18.1434 
 315   0.0000       0.670553        18.2467 
 316   0.0000       0.672863        18.3095 
 317   0.0000       0.674647        18.3581 
 318   0.0000       0.677158        18.4264 
 319   0.0000       0.678080        18.4515 
 320   0.0000       0.681654        18.5488 
 321   0.0000       0.684554        18.6277 
 322   0.0000       0.686096        18.6696 
 323   0.0000       0.690115        18.7790 
 324   0.0000       0.693283        18.8652 
 325   0.0000       0.696219        18.9451 
 326   0.0000       0.699068        19.0226 
 327   0.0000       0.703540        19.1443 
 328   0.0000       0.704364        19.1667 
 329   0.0000       0.707256        19.2454 
 330   0.0000       0.708997        19.2928 
 331   0.0000       0.709755        19.3134 
 332   0.0000       0.713161        19.4061 
 333   0.0000       0.715196        19.4615 
 334   0.0000       0.716341        19.4926 
 335   0.0000       0.720591        19.6083 
 336   0.0000       0.726011        19.7558 
 337   0.0000       0.730319        19.8730 
 338   0.0000       0.733781        19.9672 
 339   0.0000       0.736087        20.0299 
 340   0.0000       0.738066        20.0838 
 341   0.0000       0.741036        20.1646 
 342   0.0000       0.741757        20.1842 
 343   0.0000       0.744939        20.2708 
 344   0.0000       0.747776        20.3480 
 345   0.0000       0.755123        20.5479 
 346   0.0000       0.756166        20.5763 
 347   0.0000       0.759727        20.6732 
 348   0.0000       0.764344        20.7988 
 349   0.0000       0.765436        20.8286 
 350   0.0000       0.768942        20.9240 
 351   0.0000       0.769735        20.9455 
 352   0.0000       0.774455        21.0740 
 353   0.0000       0.781043        21.2533 
 354   0.0000       0.786976        21.4147 
 355   0.0000       0.790203        21.5025 
 356   0.0000       0.797493        21.7009 
 357   0.0000       0.801370        21.8064 
 358   0.0000       0.807322        21.9684 
 359   0.0000       0.811073        22.0704 
 360   0.0000       0.819372        22.2963 
 361   0.0000       0.824138        22.4259 
 362   0.0000       0.827853        22.5270 
 363   0.0000       0.830742        22.6056 
 364   0.0000       0.832958        22.6659 
 365   0.0000       0.833798        22.6888 
 366   0.0000       0.836578        22.7645 
 367   0.0000       0.847463        23.0606 
 368   0.0000       0.849537        23.1171 
 369   0.0000       0.853541        23.2260 
 370   0.0000       0.857761        23.3409 
 371   0.0000       0.864805        23.5325 
 372   0.0000       0.869040        23.6478 
 373   0.0000       0.872650        23.7460 
 374   0.0000       0.877805        23.8863 
 375   0.0000       0.878776        23.9127 
 376   0.0000       0.886100        24.1120 
 377   0.0000       0.888764        24.1845 
 378   0.0000       0.894134        24.3306 
 379   0.0000       0.895333        24.3632 
 380   0.0000       0.905918        24.6513 
 381   0.0000       0.909856        24.7584 
 382   0.0000       0.912332        24.8258 
 383   0.0000       0.919020        25.0078 
 384   0.0000       0.921654        25.0795 
 385   0.0000       0.927453        25.2373 
 386   0.0000       0.932762        25.3817 
 387   0.0000       0.941977        25.6325 
 388   0.0000       0.946206        25.7476 
 389   0.0000       0.950008        25.8510 
 390   0.0000       0.956160        26.0184 
 391   0.0000       0.966674        26.3045 
 392   0.0000       0.972400        26.4604 
 393   0.0000       0.986732        26.8503 
 394   0.0000       0.992427        27.0053 
 395   0.0000       1.006259        27.3817 
 396   0.0000       1.037373        28.2284 
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 998   0.0000       3.721715       101.2730 
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 1027   0.0000       3.841337       104.5281 
 1028   0.0000       3.847144       104.6861 
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 1063   0.0000       4.044411       110.0540 
 1064   0.0000       4.064688       110.6058 
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 1066   0.0000       4.080351       111.0320 
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 1068   0.0000       4.084435       111.1431 
 1069   0.0000       4.096806       111.4798 
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 1073   0.0000       4.123454       112.2049 
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 1075   0.0000       4.132502       112.4511 
 1076   0.0000       4.139499       112.6415 
 1077   0.0000       4.148577       112.8885 
 1078   0.0000       4.150790       112.9487 
 1079   0.0000       4.157699       113.1367 
 1080   0.0000       4.158249       113.1517 
 1081   0.0000       4.159697       113.1911 
 1082   0.0000       4.163765       113.3018 
 1083   0.0000       4.173298       113.5612 
 1084   0.0000       4.179470       113.7292 
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 1086   0.0000       4.187516       113.9481 
 1087   0.0000       4.189329       113.9974 
 1088   0.0000       4.196644       114.1965 
 1089   0.0000       4.199796       114.2823 
 1090   0.0000       4.207758       114.4989 
 1091   0.0000       4.210586       114.5759 
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 1098   0.0000       4.237190       115.2998 
 1099   0.0000       4.239478       115.3621 
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 1106   0.0000       4.279623       116.4545 
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 1125   0.0000       4.373731       119.0153 
 1126   0.0000       4.375325       119.0586 
 1127   0.0000       4.382973       119.2668 
 1128   0.0000       4.383478       119.2805 
 1129   0.0000       4.393430       119.5513 
 1130   0.0000       4.402066       119.7863 
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 1133   0.0000       4.410842       120.0251 
 1134   0.0000       4.422031       120.3296 
 1135   0.0000       4.436552       120.7247 
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 1137   0.0000       4.447859       121.0324 
 1138   0.0000       4.453480       121.1854 
 1139   0.0000       4.463575       121.4601 
 1140   0.0000       4.469136       121.6114 
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 1145   0.0000       4.500185       122.4563 
 1146   0.0000       4.508321       122.6777 
 1147   0.0000       4.511769       122.7715 
 1148   0.0000       4.513752       122.8254 
 1149   0.0000       4.526225       123.1648 
 1150   0.0000       4.539051       123.5139 
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 1153   0.0000       4.554905       123.9453 
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 1155   0.0000       4.574559       124.4801 
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 1157   0.0000       4.583035       124.7107 
 1158   0.0000       4.585675       124.7826 
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 1160   0.0000       4.605463       125.3210 
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 1165   0.0000       4.630818       126.0110 
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 1168   0.0000       4.639906       126.2583 
 1169   0.0000       4.645732       126.4168 
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 1178   0.0000       4.721390       128.4756 
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 1180   0.0000       4.726655       128.6188 
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 1183   0.0000       4.749446       129.2390 
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 1186   0.0000       4.770794       129.8199 
 1187   0.0000       4.778560       130.0312 
 1188   0.0000       4.801830       130.6644 
 1189   0.0000       4.804241       130.7301 
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 1194   0.0000       4.843529       131.7991 
 1195   0.0000       4.854989       132.1110 
 1196   0.0000       4.856617       132.1553 
 1197   0.0000       4.864047       132.3575 
 1198   0.0000       4.876756       132.7033 
 1199   0.0000       4.877941       132.7355 
 1200   0.0000       4.889540       133.0511 
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 1204   0.0000       4.926557       134.0584 
 1205   0.0000       4.927398       134.0813 
 1206   0.0000       4.930557       134.1673 
 1207   0.0000       4.963520       135.0643 
 1208   0.0000       4.967687       135.1776 
 1209   0.0000       4.982685       135.5858 
 1210   0.0000       5.022562       136.6709 
 1211   0.0000       5.044674       137.2726 
 1212   0.0000       5.049193       137.3955 
 1213   0.0000       5.056247       137.5875 
 1214   0.0000       5.059558       137.6776 
 1215   0.0000       5.062565       137.7594 
 1216   0.0000       5.088145       138.4555 
 1217   0.0000       5.102717       138.8520 
 1218   0.0000       5.105866       138.9377 
 1219   0.0000       5.114688       139.1777 
 1220   0.0000       5.145311       140.0110 
 1221   0.0000       5.164375       140.5298 
 1222   0.0000       5.179196       140.9331 
 1223   0.0000       5.182911       141.0342 
 1224   0.0000       5.201591       141.5425 
 1225   0.0000       5.207603       141.7061 
 1226   0.0000       5.212478       141.8387 
 1227   0.0000       5.215165       141.9119 
 1228   0.0000       5.224681       142.1708 
 1229   0.0000       5.226653       142.2245 
 1230   0.0000       5.228100       142.2638 
 1231   0.0000       5.232891       142.3942 
 1232   0.0000       5.236350       142.4883 
 1233   0.0000       5.253786       142.9628 
 1234   0.0000       5.265277       143.2755 
 1235   0.0000       5.270764       143.4248 
 1236   0.0000       5.275633       143.5573 
 1237   0.0000       5.279894       143.6732 
 1238   0.0000       5.289131       143.9246 
 1239   0.0000       5.289818       143.9433 
 1240   0.0000       5.297898       144.1631 
 1241   0.0000       5.304365       144.3391 
 1242   0.0000       5.305857       144.3797 
 1243   0.0000       5.336461       145.2125 
 1244   0.0000       5.343386       145.4009 
 1245   0.0000       5.368760       146.0914 
 1246   0.0000       5.377236       146.3220 
 1247   0.0000       5.384019       146.5066 
 1248   0.0000       5.391041       146.6977 
 1249   0.0000       5.397790       146.8813 
 1250   0.0000       5.404501       147.0639 
 1251   0.0000       5.413917       147.3202 
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 1253   0.0000       5.427236       147.6826 
 1254   0.0000       5.432526       147.8266 
 1255   0.0000       5.435213       147.8997 
 1256   0.0000       5.458895       148.5441 
 1257   0.0000       5.461270       148.6087 
 1258   0.0000       5.471409       148.8846 
 1259   0.0000       5.474690       148.9739 
 1260   0.0000      23.279284       633.4615 
 1261   0.0000      23.298304       633.9791 
 1262   0.0000      23.311164       634.3290 
 1263   0.0000      23.327529       634.7743 
 1264   0.0000      23.340442       635.1257 
 1265   0.0000      23.367436       635.8603 
 1266   0.0000      23.496289       639.3665 
 1267   0.0000      23.514200       639.8539 
 1268   0.0000      23.520911       640.0365 
 1269   0.0000      23.576648       641.5532 
 1270   0.0000      23.588272       641.8695 
 1271   0.0000      23.596764       642.1006 
 1272   0.0000      23.602489       642.2564 
 1273   0.0000      23.608291       642.4143 
 1274   0.0000      23.621681       642.7786 
 1275   0.0000      23.624428       642.8534 
 1276   0.0000      23.640764       643.2979 
 1277   0.0000      23.649824       643.5444 
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 1279   0.0000      23.668591       644.0551 
 1280   0.0000      23.684786       644.4958 
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 1283   0.0000      23.713627       645.2806 
 1284   0.0000      23.743184       646.0849 
 1285   0.0000      23.756356       646.4433 
 1286   0.0000      23.769282       646.7950 
 1287   0.0000      23.770937       646.8401 
 1288   0.0000      23.794218       647.4736 
 1289   0.0000      23.809469       647.8886 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.138826
   1 C :   -0.163786
   2 C :   -0.148004
   3 C :   -0.227096
   4 C :   -0.162122
   5 H :    0.080610
   6 H :    0.090986
   7 H :    0.074770
   8 H :    0.089094
   9 H :    0.085004
  10 H :    0.089551
  11 H :    0.083490
  12 H :    0.081080
  13 H :    0.094350
  14 H :    0.073112
  15 C :   -0.189131
  16 C :   -0.173932
  17 C :   -0.182331
  18 C :   -0.124020
  19 C :   -0.152975
  20 H :    0.086339
  21 H :    0.080912
  22 H :    0.081781
  23 H :    0.085241
  24 H :    0.074492
  25 H :    0.098199
  26 H :    0.088095
  27 H :    0.070647
  28 H :    0.076219
  29 H :    0.079414
  30 C :   -0.182882
  31 C :   -0.136015
  32 C :   -0.157042
  33 C :   -0.145384
  34 C :   -0.165106
  35 H :    0.095103
  36 H :    0.058104
  37 H :    0.072007
  38 H :    0.077335
  39 H :    0.071640
  40 H :    0.084606
  41 H :    0.070527
  42 H :    0.085479
  43 H :    0.087801
  44 H :    0.085792
  45 C :   -0.089064
  46 C :   -0.226781
  47 C :   -0.134695
  48 C :   -0.211874
  49 C :   -0.084773
  50 H :    0.074264
  51 H :    0.041919
  52 H :    0.097441
  53 H :    0.071695
  54 H :    0.077057
  55 H :    0.093569
  56 H :    0.083475
  57 H :    0.080885
  58 H :    0.034320
  59 H :    0.086640
  60 C :   -0.160834
  61 C :   -0.189338
  62 C :   -0.132194
  63 C :   -0.207149
  64 C :   -0.166971
  65 H :    0.074681
  66 H :    0.092116
  67 H :    0.086783
  68 H :    0.078812
  69 H :    0.092976
  70 H :    0.071882
  71 H :    0.094303
  72 H :    0.085235
  73 H :    0.087741
  74 H :    0.098103
  75 C :   -0.195351
  76 C :   -0.192304
  77 C :   -0.192545
  78 C :   -0.099261
  79 C :   -0.133465
  80 H :    0.093627
  81 H :    0.080600
  82 H :    0.091628
  83 H :    0.082830
  84 H :    0.086161
  85 H :    0.075397
  86 H :    0.087941
  87 H :    0.033569
  88 H :    0.093944
  89 H :    0.083876
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.227001
   1 C :   -0.238027
   2 C :   -0.236374
   3 C :   -0.240421
   4 C :   -0.252529
   5 H :    0.127908
   6 H :    0.114069
   7 H :    0.118782
   8 H :    0.127879
   9 H :    0.127262
  10 H :    0.121745
  11 H :    0.116740
  12 H :    0.109870
  13 H :    0.108462
  14 H :    0.126012
  15 C :   -0.242285
  16 C :   -0.229683
  17 C :   -0.222070
  18 C :   -0.259646
  19 C :   -0.272107
  20 H :    0.120010
  21 H :    0.116119
  22 H :    0.116462
  23 H :    0.110928
  24 H :    0.129662
  25 H :    0.116646
  26 H :    0.121337
  27 H :    0.126755
  28 H :    0.129719
  29 H :    0.131780
  30 C :   -0.241698
  31 C :   -0.254847
  32 C :   -0.251878
  33 C :   -0.242133
  34 C :   -0.230055
  35 H :    0.121477
  36 H :    0.116008
  37 H :    0.110108
  38 H :    0.128841
  39 H :    0.129079
  40 H :    0.122583
  41 H :    0.127292
  42 H :    0.125382
  43 H :    0.117647
  44 H :    0.114265
  45 C :   -0.251193
  46 C :   -0.227102
  47 C :   -0.207038
  48 C :   -0.254917
  49 C :   -0.253528
  50 H :    0.132906
  51 H :    0.122422
  52 H :    0.107549
  53 H :    0.123336
  54 H :    0.125548
  55 H :    0.109220
  56 H :    0.122330
  57 H :    0.120259
  58 H :    0.118438
  59 H :    0.122354
  60 C :   -0.233844
  61 C :   -0.249705
  62 C :   -0.247351
  63 C :   -0.225583
  64 C :   -0.230107
  65 H :    0.117967
  66 H :    0.118161
  67 H :    0.121875
  68 H :    0.125718
  69 H :    0.116952
  70 H :    0.121592
  71 H :    0.110080
  72 H :    0.115720
  73 H :    0.117615
  74 H :    0.114371
  75 C :   -0.251834
  76 C :   -0.243860
  77 C :   -0.252798
  78 C :   -0.235574
  79 C :   -0.234544
  80 H :    0.121309
  81 H :    0.122242
  82 H :    0.123561
  83 H :    0.116365
  84 H :    0.123780
  85 H :    0.119293
  86 H :    0.121025
  87 H :    0.126412
  88 H :    0.126736
  89 H :    0.123759

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.791850  s :     2.791850
      pz      :     1.012534  p :     3.023925
      px      :     0.996825
      py      :     1.014565
      dz2     :     0.072417  d :     0.373456
      dxz     :     0.079327
      dyz     :     0.091165
      dx2y2   :     0.058775
      dxy     :     0.071772
      f0      :     0.008721  f :     0.037771
      f+1     :     0.006675
      f-1     :     0.004156
      f+2     :     0.004728
      f-2     :     0.004319
      f+3     :     0.005234
      f-3     :     0.003937
  1 C s       :     2.800736  s :     2.800736
      pz      :     0.998717  p :     3.029392
      px      :     1.010891
      py      :     1.019785
      dz2     :     0.070675  d :     0.372766
      dxz     :     0.090970
      dyz     :     0.086862
      dx2y2   :     0.061459
      dxy     :     0.062799
      f0      :     0.007976  f :     0.035134
      f+1     :     0.005377
      f-1     :     0.003640
      f+2     :     0.004828
      f-2     :     0.005290
      f+3     :     0.004203
      f-3     :     0.003820
  2 C s       :     2.801033  s :     2.801033
      pz      :     1.003500  p :     3.034886
      px      :     1.008223
      py      :     1.023163
      dz2     :     0.088059  d :     0.364638
      dxz     :     0.087318
      dyz     :     0.072943
      dx2y2   :     0.060631
      dxy     :     0.055687
      f0      :     0.004908  f :     0.035817
      f+1     :     0.007170
      f-1     :     0.006107
      f+2     :     0.005491
      f-2     :     0.006485
      f+3     :     0.001696
      f-3     :     0.003960
  3 C s       :     2.793243  s :     2.793243
      pz      :     1.000790  p :     3.030546
      px      :     1.006809
      py      :     1.022948
      dz2     :     0.049502  d :     0.380100
      dxz     :     0.096988
      dyz     :     0.098665
      dx2y2   :     0.057218
      dxy     :     0.077726
      f0      :     0.005262  f :     0.036532
      f+1     :     0.007258
      f-1     :     0.004044
      f+2     :     0.004558
      f-2     :     0.005343
      f+3     :     0.007308
      f-3     :     0.002759
  4 C s       :     2.771779  s :     2.771779
      pz      :     1.012631  p :     3.050967
      px      :     1.012080
      py      :     1.026256
      dz2     :     0.108826  d :     0.390209
      dxz     :     0.083582
      dyz     :     0.071045
      dx2y2   :     0.065288
      dxy     :     0.061468
      f0      :     0.005756  f :     0.039574
      f+1     :     0.007774
      f-1     :     0.008547
      f+2     :     0.004337
      f-2     :     0.006076
      f+3     :     0.002280
      f-3     :     0.004805
  5 H s       :     0.818900  s :     0.818900
      pz      :     0.013133  p :     0.053192
      px      :     0.021484
      py      :     0.018574
  6 H s       :     0.823925  s :     0.823925
      pz      :     0.019383  p :     0.062006
      px      :     0.013635
      py      :     0.028988
  7 H s       :     0.822437  s :     0.822437
      pz      :     0.017409  p :     0.058781
      px      :     0.023049
      py      :     0.018322
  8 H s       :     0.818605  s :     0.818605
      pz      :     0.015984  p :     0.053516
      px      :     0.010308
      py      :     0.027225
  9 H s       :     0.818396  s :     0.818396
      pz      :     0.012872  p :     0.054342
      px      :     0.023811
      py      :     0.017659
 10 H s       :     0.819388  s :     0.819388
      pz      :     0.013783  p :     0.058868
      px      :     0.012287
      py      :     0.032798
 11 H s       :     0.824740  s :     0.824740
      pz      :     0.020296  p :     0.058520
      px      :     0.016877
      py      :     0.021347
 12 H s       :     0.831985  s :     0.831985
      pz      :     0.020255  p :     0.058145
      px      :     0.016627
      py      :     0.021262
 13 H s       :     0.826870  s :     0.826870
      pz      :     0.013726  p :     0.064668
      px      :     0.016621
      py      :     0.034322
 14 H s       :     0.811428  s :     0.811428
      pz      :     0.014731  p :     0.062560
      px      :     0.027894
      py      :     0.019934
 15 C s       :     2.769261  s :     2.769261
      pz      :     1.007629  p :     3.027005
      px      :     1.014848
      py      :     1.004527
      dz2     :     0.097740  d :     0.404346
      dxz     :     0.033203
      dyz     :     0.096594
      dx2y2   :     0.101227
      dxy     :     0.075582
      f0      :     0.003501  f :     0.041673
      f+1     :     0.003718
      f-1     :     0.007190
      f+2     :     0.006468
      f-2     :     0.008130
      f+3     :     0.005358
      f-3     :     0.007308
 16 C s       :     2.791284  s :     2.791284
      pz      :     1.019303  p :     3.028325
      px      :     1.004257
      py      :     1.004765
      dz2     :     0.053072  d :     0.373816
      dxz     :     0.093955
      dyz     :     0.079109
      dx2y2   :     0.097141
      dxy     :     0.050538
      f0      :     0.006122  f :     0.036259
      f+1     :     0.004944
      f-1     :     0.003998
      f+2     :     0.005535
      f-2     :     0.004595
      f+3     :     0.004639
      f-3     :     0.006425
 17 C s       :     2.804169  s :     2.804169
      pz      :     1.000987  p :     3.015153
      px      :     1.007631
      py      :     1.006535
      dz2     :     0.092948  d :     0.366367
      dxz     :     0.062525
      dyz     :     0.044382
      dx2y2   :     0.067071
      dxy     :     0.099440
      f0      :     0.002539  f :     0.036380
      f+1     :     0.005778
      f-1     :     0.004264
      f+2     :     0.007342
      f-2     :     0.005177
      f+3     :     0.005588
      f-3     :     0.005691
 18 C s       :     2.754786  s :     2.754786
      pz      :     1.016492  p :     3.025703
      px      :     1.006788
      py      :     1.002424
      dz2     :     0.047092  d :     0.434792
      dxz     :     0.114119
      dyz     :     0.091223
      dx2y2   :     0.090795
      dxy     :     0.091562
      f0      :     0.003768  f :     0.044364
      f+1     :     0.006319
      f-1     :     0.007044
      f+2     :     0.006481
      f-2     :     0.005606
      f+3     :     0.008730
      f-3     :     0.006418
 19 C s       :     2.746690  s :     2.746690
      pz      :     1.004282  p :     3.021763
      px      :     1.016580
      py      :     1.000901
      dz2     :     0.056757  d :     0.455002
      dxz     :     0.092524
      dyz     :     0.107775
      dx2y2   :     0.079424
      dxy     :     0.118522
      f0      :     0.003818  f :     0.048652
      f+1     :     0.008371
      f-1     :     0.006142
      f+2     :     0.004670
      f-2     :     0.007571
      f+3     :     0.009874
      f-3     :     0.008205
 20 H s       :     0.822519  s :     0.822519
      pz      :     0.030870  p :     0.057471
      px      :     0.012121
      py      :     0.014479
 21 H s       :     0.820115  s :     0.820115
      pz      :     0.014525  p :     0.063766
      px      :     0.033250
      py      :     0.015992
 22 H s       :     0.825850  s :     0.825850
      pz      :     0.020456  p :     0.057688
      px      :     0.024638
      py      :     0.012594
 23 H s       :     0.827741  s :     0.827741
      pz      :     0.017893  p :     0.061331
      px      :     0.013328
      py      :     0.030109
 24 H s       :     0.822968  s :     0.822968
      pz      :     0.026511  p :     0.047370
      px      :     0.011387
      py      :     0.009472
 25 H s       :     0.824501  s :     0.824501
      pz      :     0.011551  p :     0.058853
      px      :     0.022937
      py      :     0.024365
 26 H s       :     0.819207  s :     0.819207
      pz      :     0.023420  p :     0.059456
      px      :     0.017169
      py      :     0.018867
 27 H s       :     0.813129  s :     0.813129
      pz      :     0.021771  p :     0.060116
      px      :     0.024077
      py      :     0.014268
 28 H s       :     0.810595  s :     0.810595
      pz      :     0.018134  p :     0.059685
      px      :     0.021040
      py      :     0.020512
 29 H s       :     0.814200  s :     0.814200
      pz      :     0.024800  p :     0.054020
      px      :     0.012817
      py      :     0.016403
 30 C s       :     2.771447  s :     2.771447
      pz      :     1.012919  p :     3.037295
      px      :     1.001339
      py      :     1.023036
      dz2     :     0.095149  d :     0.392661
      dxz     :     0.094097
      dyz     :     0.066439
      dx2y2   :     0.104083
      dxy     :     0.032893
      f0      :     0.008188  f :     0.040295
      f+1     :     0.005845
      f-1     :     0.005651
      f+2     :     0.004713
      f-2     :     0.007538
      f+3     :     0.003802
      f-3     :     0.004558
 31 C s       :     2.757158  s :     2.757158
      pz      :     1.006541  p :     3.035453
      px      :     1.010297
      py      :     1.018616
      dz2     :     0.090958  d :     0.417138
      dxz     :     0.066220
      dyz     :     0.096668
      dx2y2   :     0.070262
      dxy     :     0.093031
      f0      :     0.007119  f :     0.045097
      f+1     :     0.006900
      f-1     :     0.006370
      f+2     :     0.007011
      f-2     :     0.005435
      f+3     :     0.005886
      f-3     :     0.006376
 32 C s       :     2.773788  s :     2.773788
      pz      :     1.000531  p :     3.017493
      px      :     1.011522
      py      :     1.005439
      dz2     :     0.086558  d :     0.416205
      dxz     :     0.116466
      dyz     :     0.047716
      dx2y2   :     0.097751
      dxy     :     0.067714
      f0      :     0.006445  f :     0.044392
      f+1     :     0.005972
      f-1     :     0.006928
      f+2     :     0.003731
      f-2     :     0.009451
      f+3     :     0.006924
      f-3     :     0.004941
 33 C s       :     2.784164  s :     2.784164
      pz      :     1.010154  p :     3.018302
      px      :     1.006799
      py      :     1.001349
      dz2     :     0.088210  d :     0.398213
      dxz     :     0.081390
      dyz     :     0.088869
      dx2y2   :     0.049765
      dxy     :     0.089979
      f0      :     0.008797  f :     0.041455
      f+1     :     0.007154
      f-1     :     0.003918
      f+2     :     0.007687
      f-2     :     0.004904
      f+3     :     0.004261
      f-3     :     0.004734
 34 C s       :     2.777689  s :     2.777689
      pz      :     1.008254  p :     3.035683
      px      :     1.006603
      py      :     1.020826
      dz2     :     0.063604  d :     0.377810
      dxz     :     0.090426
      dyz     :     0.082524
      dx2y2   :     0.058171
      dxy     :     0.083086
      f0      :     0.004272  f :     0.038873
      f+1     :     0.007603
      f-1     :     0.005274
      f+2     :     0.005745
      f-2     :     0.006152
      f+3     :     0.007024
      f-3     :     0.002804
 35 H s       :     0.819462  s :     0.819462
      pz      :     0.014075  p :     0.059061
      px      :     0.031568
      py      :     0.013418
 36 H s       :     0.819806  s :     0.819806
      pz      :     0.015167  p :     0.064186
      px      :     0.014819
      py      :     0.034200
 37 H s       :     0.822138  s :     0.822138
      pz      :     0.028732  p :     0.067753
      px      :     0.015951
      py      :     0.023070
 38 H s       :     0.815376  s :     0.815376
      pz      :     0.011946  p :     0.055783
      px      :     0.025230
      py      :     0.018607
 39 H s       :     0.816825  s :     0.816825
      pz      :     0.022328  p :     0.054096
      px      :     0.019205
      py      :     0.012563
 40 H s       :     0.821262  s :     0.821262
      pz      :     0.011540  p :     0.056155
      px      :     0.012396
      py      :     0.032219
 41 H s       :     0.816789  s :     0.816789
      pz      :     0.013892  p :     0.055919
      px      :     0.022602
      py      :     0.019425
 42 H s       :     0.818163  s :     0.818163
      pz      :     0.015299  p :     0.056455
      px      :     0.012737
      py      :     0.028418
 43 H s       :     0.820796  s :     0.820796
      pz      :     0.015067  p :     0.061557
      px      :     0.020179
      py      :     0.026312
 44 H s       :     0.822674  s :     0.822674
      pz      :     0.026909  p :     0.063060
      px      :     0.015469
      py      :     0.020682
 45 C s       :     2.757644  s :     2.757644
      pz      :     1.003100  p :     3.020089
      px      :     1.012963
      py      :     1.004027
      dz2     :     0.092472  d :     0.427820
      dxz     :     0.086995
      dyz     :     0.068193
      dx2y2   :     0.078866
      dxy     :     0.101295
      f0      :     0.004941  f :     0.045639
      f+1     :     0.008024
      f-1     :     0.006339
      f+2     :     0.008632
      f-2     :     0.004196
      f+3     :     0.009018
      f-3     :     0.004490
 46 C s       :     2.775324  s :     2.775324
      pz      :     0.986230  p :     3.031870
      px      :     1.029191
      py      :     1.016449
      dz2     :     0.084865  d :     0.380783
      dxz     :     0.097923
      dyz     :     0.044249
      dx2y2   :     0.088678
      dxy     :     0.065068
      f0      :     0.005872  f :     0.039125
      f+1     :     0.006853
      f-1     :     0.005547
      f+2     :     0.003920
      f-2     :     0.005833
      f+3     :     0.003650
      f-3     :     0.007450
 47 C s       :     2.793430  s :     2.793430
      pz      :     0.988179  p :     3.021975
      px      :     1.009651
      py      :     1.024145
      dz2     :     0.081139  d :     0.356575
      dxz     :     0.076660
      dyz     :     0.068813
      dx2y2   :     0.044763
      dxy     :     0.085200
      f0      :     0.005763  f :     0.035058
      f+1     :     0.007460
      f-1     :     0.003864
      f+2     :     0.005288
      f-2     :     0.003239
      f+3     :     0.006370
      f-3     :     0.003073
 48 C s       :     2.771505  s :     2.771505
      pz      :     1.003192  p :     3.023180
      px      :     1.008357
      py      :     1.011631
      dz2     :     0.071979  d :     0.417475
      dxz     :     0.103135
      dyz     :     0.100153
      dx2y2   :     0.079424
      dxy     :     0.062783
      f0      :     0.008424  f :     0.042758
      f+1     :     0.007324
      f-1     :     0.004276
      f+2     :     0.005309
      f-2     :     0.007871
      f+3     :     0.004219
      f-3     :     0.005336
 49 C s       :     2.748776  s :     2.748776
      pz      :     1.012388  p :     3.026838
      px      :     0.997093
      py      :     1.017356
      dz2     :     0.111471  d :     0.431609
      dxz     :     0.088062
      dyz     :     0.089867
      dx2y2   :     0.100160
      dxy     :     0.042050
      f0      :     0.009514  f :     0.046305
      f+1     :     0.007912
      f-1     :     0.005744
      f+2     :     0.008796
      f-2     :     0.006986
      f+3     :     0.002039
      f-3     :     0.005314
 50 H s       :     0.813857  s :     0.813857
      pz      :     0.011514  p :     0.053237
      px      :     0.016537
      py      :     0.025186
 51 H s       :     0.815724  s :     0.815724
      pz      :     0.028608  p :     0.061853
      px      :     0.012958
      py      :     0.020287
 52 H s       :     0.823554  s :     0.823554
      pz      :     0.022826  p :     0.068898
      px      :     0.026985
      py      :     0.019087
 53 H s       :     0.821961  s :     0.821961
      pz      :     0.011624  p :     0.054703
      px      :     0.011261
      py      :     0.031817
 54 H s       :     0.817867  s :     0.817867
      pz      :     0.012229  p :     0.056585
      px      :     0.018361
      py      :     0.025996
 55 H s       :     0.825393  s :     0.825393
      pz      :     0.025995  p :     0.065388
      px      :     0.016601
      py      :     0.022791
 56 H s       :     0.821793  s :     0.821793
      pz      :     0.015106  p :     0.055877
      px      :     0.011356
      py      :     0.029415
 57 H s       :     0.824571  s :     0.824571
      pz      :     0.021709  p :     0.055170
      px      :     0.015522
      py      :     0.017939
 58 H s       :     0.814594  s :     0.814594
      pz      :     0.018298  p :     0.066968
      px      :     0.015560
      py      :     0.033111
 59 H s       :     0.819909  s :     0.819909
      pz      :     0.012199  p :     0.057737
      px      :     0.030562
      py      :     0.014976
 60 C s       :     2.776354  s :     2.776354
      pz      :     1.016731  p :     3.033816
      px      :     1.000203
      py      :     1.016882
      dz2     :     0.079116  d :     0.385253
      dxz     :     0.084903
      dyz     :     0.057244
      dx2y2   :     0.074566
      dxy     :     0.089424
      f0      :     0.003713  f :     0.038421
      f+1     :     0.005859
      f-1     :     0.005874
      f+2     :     0.006983
      f-2     :     0.005124
      f+3     :     0.006104
      f-3     :     0.004765
 61 C s       :     2.765831  s :     2.765831
      pz      :     1.007540  p :     3.026157
      px      :     1.005265
      py      :     1.013352
      dz2     :     0.076089  d :     0.414298
      dxz     :     0.106153
      dyz     :     0.080345
      dx2y2   :     0.049244
      dxy     :     0.102467
      f0      :     0.007645  f :     0.043419
      f+1     :     0.008399
      f-1     :     0.003637
      f+2     :     0.006321
      f-2     :     0.006424
      f+3     :     0.006455
      f-3     :     0.004538
 62 C s       :     2.757840  s :     2.757840
      pz      :     1.011776  p :     3.032490
      px      :     1.001305
      py      :     1.019409
      dz2     :     0.098659  d :     0.414049
      dxz     :     0.082905
      dyz     :     0.049814
      dx2y2   :     0.111243
      dxy     :     0.071429
      f0      :     0.003860  f :     0.042972
      f+1     :     0.006887
      f-1     :     0.006347
      f+2     :     0.005313
      f-2     :     0.007277
      f+3     :     0.004964
      f-3     :     0.008325
 63 C s       :     2.779807  s :     2.779807
      pz      :     1.015310  p :     3.032015
      px      :     0.997190
      py      :     1.019515
      dz2     :     0.058690  d :     0.376136
      dxz     :     0.090832
      dyz     :     0.073090
      dx2y2   :     0.053297
      dxy     :     0.100226
      f0      :     0.005366  f :     0.037625
      f+1     :     0.006221
      f-1     :     0.004095
      f+2     :     0.005378
      f-2     :     0.006130
      f+3     :     0.005765
      f-3     :     0.004670
 64 C s       :     2.781326  s :     2.781326
      pz      :     1.018927  p :     3.033958
      px      :     0.997293
      py      :     1.017738
      dz2     :     0.072576  d :     0.377067
      dxz     :     0.091813
      dyz     :     0.048305
      dx2y2   :     0.101835
      dxy     :     0.062537
      f0      :     0.003918  f :     0.037755
      f+1     :     0.006743
      f-1     :     0.004646
      f+2     :     0.005648
      f-2     :     0.004721
      f+3     :     0.004797
      f-3     :     0.007283
 65 H s       :     0.823837  s :     0.823837
      pz      :     0.012866  p :     0.058197
      px      :     0.016106
      py      :     0.029225
 66 H s       :     0.818257  s :     0.818257
      pz      :     0.028311  p :     0.063581
      px      :     0.015980
      py      :     0.019291
 67 H s       :     0.819727  s :     0.819727
      pz      :     0.014206  p :     0.058398
      px      :     0.019274
      py      :     0.024918
 68 H s       :     0.818259  s :     0.818259
      pz      :     0.021540  p :     0.056022
      px      :     0.017877
      py      :     0.016606
 69 H s       :     0.820338  s :     0.820338
      pz      :     0.014986  p :     0.062710
      px      :     0.013259
      py      :     0.034466
 70 H s       :     0.814430  s :     0.814430
      pz      :     0.030571  p :     0.063978
      px      :     0.014880
      py      :     0.018528
 71 H s       :     0.826438  s :     0.826438
      pz      :     0.017051  p :     0.063482
      px      :     0.023936
      py      :     0.022494
 72 H s       :     0.821929  s :     0.821929
      pz      :     0.022414  p :     0.062351
      px      :     0.018542
      py      :     0.021395
 73 H s       :     0.821711  s :     0.821711
      pz      :     0.027643  p :     0.060674
      px      :     0.018354
      py      :     0.014677
 74 H s       :     0.824107  s :     0.824107
      pz      :     0.014015  p :     0.061521
      px      :     0.013563
      py      :     0.033943
 75 C s       :     2.785255  s :     2.785255
      pz      :     0.995192  p :     3.016893
      px      :     1.015021
      py      :     1.006680
      dz2     :     0.123554  d :     0.410203
      dxz     :     0.063973
      dyz     :     0.040073
      dx2y2   :     0.070787
      dxy     :     0.111818
      f0      :     0.004188  f :     0.039483
      f+1     :     0.007432
      f-1     :     0.004477
      f+2     :     0.006296
      f-2     :     0.005523
      f+3     :     0.005765
      f-3     :     0.005802
 76 C s       :     2.778923  s :     2.778923
      pz      :     1.007080  p :     3.029304
      px      :     1.014805
      py      :     1.007418
      dz2     :     0.097047  d :     0.396510
      dxz     :     0.061716
      dyz     :     0.108346
      dx2y2   :     0.088977
      dxy     :     0.040424
      f0      :     0.006254  f :     0.039123
      f+1     :     0.008940
      f-1     :     0.007340
      f+2     :     0.003459
      f-2     :     0.005174
      f+3     :     0.004741
      f-3     :     0.003215
 77 C s       :     2.774040  s :     2.774040
      pz      :     1.006628  p :     3.028632
      px      :     1.012910
      py      :     1.009095
      dz2     :     0.081789  d :     0.408367
      dxz     :     0.103303
      dyz     :     0.082396
      dx2y2   :     0.082031
      dxy     :     0.058848
      f0      :     0.008458  f :     0.041758
      f+1     :     0.005452
      f-1     :     0.007220
      f+2     :     0.005923
      f-2     :     0.005188
      f+3     :     0.004951
      f-3     :     0.004565
 78 C s       :     2.784586  s :     2.784586
      pz      :     0.993396  p :     3.022045
      px      :     1.009261
      py      :     1.019388
      dz2     :     0.069443  d :     0.390238
      dxz     :     0.105478
      dyz     :     0.069831
      dx2y2   :     0.062737
      dxy     :     0.082750
      f0      :     0.008585  f :     0.038705
      f+1     :     0.004964
      f-1     :     0.004768
      f+2     :     0.003568
      f-2     :     0.006219
      f+3     :     0.005490
      f-3     :     0.005112
 79 C s       :     2.786484  s :     2.786484
      pz      :     1.001796  p :     3.022350
      px      :     1.011987
      py      :     1.008567
      dz2     :     0.104206  d :     0.386482
      dxz     :     0.089951
      dyz     :     0.048545
      dx2y2   :     0.052302
      dxy     :     0.091478
      f0      :     0.005372  f :     0.039228
      f+1     :     0.008983
      f-1     :     0.005607
      f+2     :     0.005535
      f-2     :     0.005982
      f+3     :     0.003172
      f-3     :     0.004577
 80 H s       :     0.822902  s :     0.822902
      pz      :     0.011673  p :     0.055789
      px      :     0.018982
      py      :     0.025133
 81 H s       :     0.824842  s :     0.824842
      pz      :     0.029647  p :     0.052916
      px      :     0.011994
      py      :     0.011276
 82 H s       :     0.821123  s :     0.821123
      pz      :     0.018099  p :     0.055316
      px      :     0.013301
      py      :     0.023916
 83 H s       :     0.823100  s :     0.823100
      pz      :     0.012965  p :     0.060535
      px      :     0.034267
      py      :     0.013302
 84 H s       :     0.823438  s :     0.823438
      pz      :     0.013130  p :     0.052782
      px      :     0.013087
      py      :     0.026565
 85 H s       :     0.820274  s :     0.820274
      pz      :     0.018108  p :     0.060433
      px      :     0.028017
      py      :     0.014308
 86 H s       :     0.823284  s :     0.823284
      pz      :     0.019361  p :     0.055690
      px      :     0.022901
      py      :     0.013428
 87 H s       :     0.812932  s :     0.812932
      pz      :     0.015355  p :     0.060656
      px      :     0.018538
      py      :     0.026763
 88 H s       :     0.818293  s :     0.818293
      pz      :     0.012249  p :     0.054970
      px      :     0.022205
      py      :     0.020516
 89 H s       :     0.818096  s :     0.818096
      pz      :     0.012689  p :     0.058144
      px      :     0.012724
      py      :     0.032732


                      *****************************
                      * 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      6.1388     6.0000    -0.1388     3.9558     3.9558    -0.0000
  1 C      6.1638     6.0000    -0.1638     3.8831     3.8831    -0.0000
  2 C      6.1480     6.0000    -0.1480     3.8922     3.8922     0.0000
  3 C      6.2271     6.0000    -0.2271     3.8790     3.8790    -0.0000
  4 C      6.1621     6.0000    -0.1621     3.8700     3.8700    -0.0000
  5 H      0.9194     1.0000     0.0806     0.9734     0.9734    -0.0000
  6 H      0.9090     1.0000     0.0910     0.9787     0.9787    -0.0000
  7 H      0.9252     1.0000     0.0748     0.9791     0.9791    -0.0000
  8 H      0.9109     1.0000     0.0891     0.9749     0.9749    -0.0000
  9 H      0.9150     1.0000     0.0850     0.9747     0.9747     0.0000
 10 H      0.9104     1.0000     0.0896     0.9865     0.9865     0.0000
 11 H      0.9165     1.0000     0.0835     0.9741     0.9741    -0.0000
 12 H      0.9189     1.0000     0.0811     0.9649     0.9649    -0.0000
 13 H      0.9056     1.0000     0.0944     0.9716     0.9716     0.0000
 14 H      0.9269     1.0000     0.0731     0.9725     0.9725     0.0000
 15 C      6.1891     6.0000    -0.1891     3.8881     3.8881     0.0000
 16 C      6.1739     6.0000    -0.1739     3.8868     3.8868     0.0000
 17 C      6.1823     6.0000    -0.1823     3.9147     3.9147     0.0000
 18 C      6.1240     6.0000    -0.1240     3.9013     3.9013     0.0000
 19 C      6.1530     6.0000    -0.1530     3.9016     3.9016     0.0000
 20 H      0.9137     1.0000     0.0863     0.9717     0.9717     0.0000
 21 H      0.9191     1.0000     0.0809     0.9755     0.9755     0.0000
 22 H      0.9182     1.0000     0.0818     0.9725     0.9725     0.0000
 23 H      0.9148     1.0000     0.0852     0.9774     0.9774     0.0000
 24 H      0.9255     1.0000     0.0745     0.9745     0.9745     0.0000
 25 H      0.9018     1.0000     0.0982     0.9748     0.9748     0.0000
 26 H      0.9119     1.0000     0.0881     0.9748     0.9748     0.0000
 27 H      0.9294     1.0000     0.0706     0.9763     0.9763     0.0000
 28 H      0.9238     1.0000     0.0762     0.9763     0.9763    -0.0000
 29 H      0.9206     1.0000     0.0794     0.9772     0.9772    -0.0000
 30 C      6.1829     6.0000    -0.1829     3.8583     3.8583    -0.0000
 31 C      6.1360     6.0000    -0.1360     3.8802     3.8802    -0.0000
 32 C      6.1570     6.0000    -0.1570     3.8934     3.8934    -0.0000
 33 C      6.1454     6.0000    -0.1454     3.8858     3.8858    -0.0000
 34 C      6.1651     6.0000    -0.1651     3.8913     3.8913    -0.0000
 35 H      0.9049     1.0000     0.0951     0.9765     0.9765    -0.0000
 36 H      0.9419     1.0000     0.0581     0.9857     0.9857    -0.0000
 37 H      0.9280     1.0000     0.0720     0.9831     0.9831     0.0000
 38 H      0.9227     1.0000     0.0773     0.9777     0.9777    -0.0000
 39 H      0.9284     1.0000     0.0716     0.9773     0.9773    -0.0000
 40 H      0.9154     1.0000     0.0846     0.9763     0.9763    -0.0000
 41 H      0.9295     1.0000     0.0705     0.9784     0.9784    -0.0000
 42 H      0.9145     1.0000     0.0855     0.9807     0.9807    -0.0000
 43 H      0.9122     1.0000     0.0878     0.9775     0.9775    -0.0000
 44 H      0.9142     1.0000     0.0858     0.9821     0.9821     0.0000
 45 C      6.0891     6.0000    -0.0891     3.8784     3.8784    -0.0000
 46 C      6.2268     6.0000    -0.2268     3.9136     3.9136    -0.0000
 47 C      6.1347     6.0000    -0.1347     3.8959     3.8959     0.0000
 48 C      6.2119     6.0000    -0.2119     3.9219     3.9219     0.0000
 49 C      6.0848     6.0000    -0.0848     3.8745     3.8745    -0.0000
 50 H      0.9257     1.0000     0.0743     0.9742     0.9742    -0.0000
 51 H      0.9581     1.0000     0.0419     0.9956     0.9956    -0.0000
 52 H      0.9026     1.0000     0.0974     0.9685     0.9685    -0.0000
 53 H      0.9283     1.0000     0.0717     0.9750     0.9750    -0.0000
 54 H      0.9229     1.0000     0.0771     0.9777     0.9777    -0.0000
 55 H      0.9064     1.0000     0.0936     0.9801     0.9801     0.0000
 56 H      0.9165     1.0000     0.0835     0.9707     0.9707    -0.0000
 57 H      0.9191     1.0000     0.0809     0.9722     0.9722     0.0000
 58 H      0.9657     1.0000     0.0343     0.9933     0.9933    -0.0000
 59 H      0.9134     1.0000     0.0866     0.9765     0.9765    -0.0000
 60 C      6.1608     6.0000    -0.1608     3.8679     3.8679    -0.0000
 61 C      6.1893     6.0000    -0.1893     3.9030     3.9030    -0.0000
 62 C      6.1322     6.0000    -0.1322     3.8543     3.8543     0.0000
 63 C      6.2071     6.0000    -0.2071     3.8867     3.8867    -0.0000
 64 C      6.1670     6.0000    -0.1670     3.8699     3.8699     0.0000
 65 H      0.9253     1.0000     0.0747     0.9837     0.9837    -0.0000
 66 H      0.9079     1.0000     0.0921     0.9739     0.9739    -0.0000
 67 H      0.9132     1.0000     0.0868     0.9772     0.9772    -0.0000
 68 H      0.9212     1.0000     0.0788     0.9722     0.9722    -0.0000
 69 H      0.9070     1.0000     0.0930     0.9758     0.9758     0.0000
 70 H      0.9281     1.0000     0.0719     0.9757     0.9757    -0.0000
 71 H      0.9057     1.0000     0.0943     0.9743     0.9743    -0.0000
 72 H      0.9148     1.0000     0.0852     0.9721     0.9721    -0.0000
 73 H      0.9123     1.0000     0.0877     0.9764     0.9764     0.0000
 74 H      0.9019     1.0000     0.0981     0.9665     0.9665     0.0000
 75 C      6.1954     6.0000    -0.1954     3.9148     3.9148     0.0000
 76 C      6.1923     6.0000    -0.1923     3.8958     3.8958     0.0000
 77 C      6.1925     6.0000    -0.1925     3.8784     3.8784    -0.0000
 78 C      6.0993     6.0000    -0.0993     3.8919     3.8919     0.0000
 79 C      6.1335     6.0000    -0.1335     3.8989     3.8989     0.0000
 80 H      0.9064     1.0000     0.0936     0.9702     0.9702    -0.0000
 81 H      0.9194     1.0000     0.0806     0.9755     0.9755     0.0000
 82 H      0.9084     1.0000     0.0916     0.9738     0.9738     0.0000
 83 H      0.9172     1.0000     0.0828     0.9750     0.9750     0.0000
 84 H      0.9138     1.0000     0.0862     0.9754     0.9754    -0.0000
 85 H      0.9246     1.0000     0.0754     0.9763     0.9763    -0.0000
 86 H      0.9121     1.0000     0.0879     0.9771     0.9771     0.0000
 87 H      0.9664     1.0000     0.0336     1.0064     1.0064    -0.0000
 88 H      0.9061     1.0000     0.0939     0.9760     0.9760    -0.0000
 89 H      0.9161     1.0000     0.0839     0.9806     0.9806    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9887 B(  0-C ,  4-C ) :   0.9905 B(  0-C ,  5-H ) :   0.9895 
B(  0-C ,  6-H ) :   0.9887 B(  1-C ,  2-C ) :   0.9688 B(  1-C ,  7-H ) :   0.9982 
B(  1-C ,  8-H ) :   0.9838 B(  2-C ,  3-C ) :   0.9713 B(  2-C ,  9-H ) :   0.9909 
B(  2-C , 10-H ) :   0.9937 B(  3-C ,  4-C ) :   0.9424 B(  3-C , 11-H ) :   0.9989 
B(  3-C , 12-H ) :   0.9945 B(  4-C , 13-H ) :   0.9866 B(  4-C , 14-H ) :   1.0002 
B( 15-C , 16-C ) :   0.9568 B( 15-C , 19-C ) :   0.9724 B( 15-C , 20-H ) :   0.9877 
B( 15-C , 21-H ) :   1.0013 B( 16-C , 17-C ) :   0.9798 B( 16-C , 22-H ) :   0.9962 
B( 16-C , 23-H ) :   0.9926 B( 17-C , 18-C ) :   0.9799 B( 17-C , 24-H ) :   0.9895 
B( 17-C , 25-H ) :   0.9841 B( 18-C , 19-C ) :   0.9787 B( 18-C , 26-H ) :   0.9916 
B( 18-C , 27-H ) :   0.9925 B( 19-C , 28-H ) :   0.9941 B( 19-C , 29-H ) :   0.9885 
B( 30-C , 31-C ) :   0.9632 B( 30-C , 34-C ) :   0.9551 B( 30-C , 35-H ) :   0.9870 
B( 30-C , 36-H ) :   1.0030 B( 31-C , 32-C ) :   0.9693 B( 31-C , 37-H ) :   0.9961 
B( 31-C , 38-H ) :   0.9915 B( 32-C , 33-C ) :   0.9732 B( 32-C , 39-H ) :   0.9972 
B( 32-C , 40-H ) :   0.9908 B( 33-C , 34-C ) :   0.9728 B( 33-C , 41-H ) :   0.9949 
B( 33-C , 42-H ) :   0.9868 B( 34-C , 43-H ) :   0.9951 B( 34-C , 44-H ) :   0.9918 
B( 45-C , 46-C ) :   0.9719 B( 45-C , 49-C ) :   0.9665 B( 45-C , 50-H ) :   0.9864 
B( 45-C , 51-H ) :   0.9972 B( 46-C , 47-C ) :   0.9671 B( 46-C , 52-H ) :   0.9902 
B( 46-C , 53-H ) :   0.9951 B( 47-C , 48-C ) :   0.9829 B( 47-C , 54-H ) :   0.9935 
B( 47-C , 55-H ) :   0.9868 B( 48-C , 49-C ) :   0.9651 B( 48-C , 56-H ) :   0.9949 
B( 48-C , 57-H ) :   0.9930 B( 49-C , 58-H ) :   1.0085 B( 49-C , 59-H ) :   0.9869 
B( 60-C , 61-C ) :   0.9633 B( 60-C , 64-C ) :   0.9581 B( 60-C , 65-H ) :   1.0018 
B( 60-C , 66-H ) :   0.9892 B( 61-C , 62-C ) :   0.9644 B( 61-C , 67-H ) :   0.9924 
B( 61-C , 68-H ) :   0.9973 B( 62-C , 63-C ) :   0.9503 B( 62-C , 69-H ) :   0.9878 
B( 62-C , 70-H ) :   1.0053 B( 63-C , 64-C ) :   0.9661 B( 63-C , 71-H ) :   0.9860 
B( 63-C , 72-H ) :   1.0045 B( 64-C , 73-H ) :   0.9897 B( 64-C , 74-H ) :   0.9910 
B( 75-C , 76-C ) :   0.9805 B( 75-C , 79-C ) :   0.9782 B( 75-C , 80-H ) :   0.9875 
B( 75-C , 81-H ) :   0.9894 B( 76-C , 77-C ) :   0.9553 B( 76-C , 82-H ) :   0.9916 
B( 76-C , 83-H ) :   0.9990 B( 77-C , 78-C ) :   0.9667 B( 77-C , 84-H ) :   0.9855 
B( 77-C , 85-H ) :   1.0001 B( 78-C , 79-C ) :   0.9797 B( 78-C , 86-H ) :   0.9813 
B( 78-C , 87-H ) :   1.0064 B( 79-C , 88-H ) :   0.9817 B( 79-C , 89-H ) :   0.9852 


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

Total SCF time: 0 days 0 hours 3 min 46 sec 

Total time                  ....     226.316 sec
Sum of individual times     ....     222.396 sec  ( 98.3%)

Fock matrix formation       ....     208.940 sec  ( 92.3%)
  Split-RI-J                ....      19.618 sec  (  9.4% of F)
  Chain of spheres X        ....     188.377 sec  ( 90.2% of F)
Diagonalization             ....       2.100 sec  (  0.9%)
Density matrix formation    ....       0.312 sec  (  0.1%)
Population analysis         ....       0.588 sec  (  0.3%)
Initial guess               ....       1.903 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.702 sec  (  0.8%)
SOSCF solution              ....       1.955 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 283.2 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 (    0.863 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 (    1.663 sec)
  Aux angular momentum 1               ... done (    2.601 sec)
  Aux angular momentum 2               ... done (    2.656 sec)
  Aux angular momentum 3               ... done (    1.957 sec)
  Aux angular momentum 4               ... done (    0.762 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.841 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.786 sec

IA-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.340 sec

  Phase 2 completed in     7.765 sec
RI-Integral transformation completed in    17.615 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 =  1249.387 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.066520087 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                  ...    24143
Total number of batches                      ...      421
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4112.5 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6396e-01 (   8.6 sec)
     CP-SCF ITERATION   1:   3.5040e-02 (   8.7 sec)
     CP-SCF ITERATION   2:   7.9702e-03 (   8.8 sec)
     CP-SCF ITERATION   3:   1.5839e-03 (   8.8 sec)
     CP-SCF ITERATION   4:   5.1096e-04 (   8.8 sec)
     CP-SCF ITERATION   5:   1.0925e-04 (   8.8 sec)
     CP-SCF ITERATION   6:   3.8249e-05 (   9.0 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                  ...   405176
Total number of batches                      ...     6377
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4502
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 :   -0.147467
   1 C :   -0.170868
   2 C :   -0.155617
   3 C :   -0.234523
   4 C :   -0.169361
   5 H :    0.084561
   6 H :    0.094772
   7 H :    0.078742
   8 H :    0.092721
   9 H :    0.088883
  10 H :    0.093295
  11 H :    0.087367
  12 H :    0.084875
  13 H :    0.097917
  14 H :    0.077148
  15 C :   -0.197323
  16 C :   -0.182191
  17 C :   -0.189876
  18 C :   -0.132234
  19 C :   -0.159664
  20 H :    0.090146
  21 H :    0.085041
  22 H :    0.085602
  23 H :    0.088938
  24 H :    0.078288
  25 H :    0.102018
  26 H :    0.092020
  27 H :    0.074534
  28 H :    0.080100
  29 H :    0.083266
  30 C :   -0.190104
  31 C :   -0.144390
  32 C :   -0.165078
  33 C :   -0.152986
  34 C :   -0.172535
  35 H :    0.099241
  36 H :    0.060869
  37 H :    0.076202
  38 H :    0.081309
  39 H :    0.075638
  40 H :    0.088477
  41 H :    0.074440
  42 H :    0.089278
  43 H :    0.091761
  44 H :    0.089592
  45 C :   -0.096520
  46 C :   -0.234105
  47 C :   -0.142128
  48 C :   -0.220048
  49 C :   -0.092342
  50 H :    0.078305
  51 H :    0.045484
  52 H :    0.101118
  53 H :    0.075771
  54 H :    0.080836
  55 H :    0.097333
  56 H :    0.087398
  57 H :    0.084699
  58 H :    0.037839
  59 H :    0.090717
  60 C :   -0.168552
  61 C :   -0.196796
  62 C :   -0.139743
  63 C :   -0.215347
  64 C :   -0.174782
  65 H :    0.078443
  66 H :    0.095955
  67 H :    0.090597
  68 H :    0.082640
  69 H :    0.096902
  70 H :    0.075766
  71 H :    0.098251
  72 H :    0.089066
  73 H :    0.091840
  74 H :    0.101936
  75 C :   -0.203398
  76 C :   -0.200075
  77 C :   -0.199950
  78 C :   -0.107079
  79 C :   -0.141112
  80 H :    0.097428
  81 H :    0.084640
  82 H :    0.095325
  83 H :    0.086628
  84 H :    0.090022
  85 H :    0.079150
  86 H :    0.092071
  87 H :    0.037313
  88 H :    0.097808
  89 H :    0.087872
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.230602
   1 C :   -0.241716
   2 C :   -0.240052
   3 C :   -0.244324
   4 C :   -0.255469
   5 H :    0.129657
   6 H :    0.115942
   7 H :    0.120642
   8 H :    0.129730
   9 H :    0.129037
  10 H :    0.123687
  11 H :    0.118515
  12 H :    0.111644
  13 H :    0.110261
  14 H :    0.127577
  15 C :   -0.245861
  16 C :   -0.233680
  17 C :   -0.226469
  18 C :   -0.262372
  19 C :   -0.274631
  20 H :    0.121744
  21 H :    0.117810
  22 H :    0.118236
  23 H :    0.112774
  24 H :    0.131435
  25 H :    0.118611
  26 H :    0.123050
  27 H :    0.128260
  28 H :    0.131217
  29 H :    0.133371
  30 C :   -0.245323
  31 C :   -0.257692
  32 C :   -0.255203
  33 C :   -0.245731
  34 C :   -0.233558
  35 H :    0.123287
  36 H :    0.117503
  37 H :    0.111729
  38 H :    0.130439
  39 H :    0.130695
  40 H :    0.124294
  41 H :    0.128923
  42 H :    0.127165
  43 H :    0.119419
  44 H :    0.116045
  45 C :   -0.254102
  46 C :   -0.230695
  47 C :   -0.211138
  48 C :   -0.258347
  49 C :   -0.256150
  50 H :    0.134471
  51 H :    0.124030
  52 H :    0.109337
  53 H :    0.125059
  54 H :    0.127276
  55 H :    0.111128
  56 H :    0.124043
  57 H :    0.121941
  58 H :    0.119805
  59 H :    0.124050
  60 C :   -0.237415
  61 C :   -0.252892
  62 C :   -0.250115
  63 C :   -0.229468
  64 C :   -0.233746
  65 H :    0.119664
  66 H :    0.119886
  67 H :    0.123581
  68 H :    0.127305
  69 H :    0.118703
  70 H :    0.123053
  71 H :    0.111920
  72 H :    0.117366
  73 H :    0.119424
  74 H :    0.116122
  75 C :   -0.255495
  76 C :   -0.247473
  77 C :   -0.256085
  78 C :   -0.239223
  79 C :   -0.238135
  80 H :    0.123149
  81 H :    0.124034
  82 H :    0.125318
  83 H :    0.118077
  84 H :    0.125556
  85 H :    0.120911
  86 H :    0.122879
  87 H :    0.128158
  88 H :    0.128624
  89 H :    0.125598

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.790162  s :     2.790162
      pz      :     1.003152  p :     2.997878
      px      :     0.988063
      py      :     1.006663
      dz2     :     0.078149  d :     0.399134
      dxz     :     0.083942
      dyz     :     0.095816
      dx2y2   :     0.063934
      dxy     :     0.077292
      f0      :     0.009637  f :     0.043428
      f+1     :     0.007486
      f-1     :     0.004992
      f+2     :     0.005418
      f-2     :     0.005101
      f+3     :     0.005934
      f-3     :     0.004860
  1 C s       :     2.799016  s :     2.799016
      pz      :     0.989478  p :     3.002994
      px      :     1.001773
      py      :     1.011743
      dz2     :     0.076375  d :     0.398883
      dxz     :     0.095520
      dyz     :     0.091717
      dx2y2   :     0.066683
      dxy     :     0.068589
      f0      :     0.008863  f :     0.040823
      f+1     :     0.006271
      f-1     :     0.004455
      f+2     :     0.005554
      f-2     :     0.006059
      f+3     :     0.004883
      f-3     :     0.004739
  2 C s       :     2.799378  s :     2.799378
      pz      :     0.993327  p :     3.008212
      px      :     0.999615
      py      :     1.015270
      dz2     :     0.093098  d :     0.390993
      dxz     :     0.092440
      dyz     :     0.078050
      dx2y2   :     0.065965
      dxy     :     0.061441
      f0      :     0.005913  f :     0.041468
      f+1     :     0.008010
      f-1     :     0.006839
      f+2     :     0.006241
      f-2     :     0.007287
      f+3     :     0.002392
      f-3     :     0.004787
  3 C s       :     2.791529  s :     2.791529
      pz      :     0.992043  p :     3.004339
      px      :     0.997627
      py      :     1.014669
      dz2     :     0.054740  d :     0.406224
      dxz     :     0.102452
      dyz     :     0.103736
      dx2y2   :     0.062268
      dxy     :     0.083028
      f0      :     0.005980  f :     0.042232
      f+1     :     0.007993
      f-1     :     0.004782
      f+2     :     0.005389
      f-2     :     0.006624
      f+3     :     0.007942
      f-3     :     0.003521
  4 C s       :     2.770021  s :     2.770021
      pz      :     1.002312  p :     3.023689
      px      :     1.003205
      py      :     1.018172
      dz2     :     0.113653  d :     0.416368
      dxz     :     0.088585
      dyz     :     0.076119
      dx2y2   :     0.070570
      dxy     :     0.067441
      f0      :     0.006763  f :     0.045392
      f+1     :     0.008660
      f-1     :     0.009359
      f+2     :     0.005043
      f-2     :     0.006882
      f+3     :     0.003046
      f-3     :     0.005640
  5 H s       :     0.811562  s :     0.811562
      pz      :     0.014755  p :     0.058781
      px      :     0.023615
      py      :     0.020410
  6 H s       :     0.816562  s :     0.816562
      pz      :     0.021189  p :     0.067496
      px      :     0.014992
      py      :     0.031315
  7 H s       :     0.814865  s :     0.814865
      pz      :     0.019246  p :     0.064493
      px      :     0.025211
      py      :     0.020036
  8 H s       :     0.811128  s :     0.811128
      pz      :     0.017799  p :     0.059143
      px      :     0.011699
      py      :     0.029645
  9 H s       :     0.810975  s :     0.810975
      pz      :     0.014413  p :     0.059988
      px      :     0.026177
      py      :     0.019397
 10 H s       :     0.811927  s :     0.811927
      pz      :     0.015325  p :     0.064386
      px      :     0.013677
      py      :     0.035384
 11 H s       :     0.817156  s :     0.817156
      pz      :     0.022395  p :     0.064329
      px      :     0.018583
      py      :     0.023351
 12 H s       :     0.824425  s :     0.824425
      pz      :     0.022292  p :     0.063931
      px      :     0.018354
      py      :     0.023286
 13 H s       :     0.819472  s :     0.819472
      pz      :     0.015185  p :     0.070267
      px      :     0.018083
      py      :     0.036999
 14 H s       :     0.803957  s :     0.803957
      pz      :     0.016220  p :     0.068465
      px      :     0.030550
      py      :     0.021695
 15 C s       :     2.767508  s :     2.767508
      pz      :     0.999516  p :     3.001038
      px      :     1.006546
      py      :     0.994976
      dz2     :     0.102479  d :     0.429798
      dxz     :     0.039011
      dyz     :     0.101772
      dx2y2   :     0.105632
      dxy     :     0.080904
      f0      :     0.004402  f :     0.047517
      f+1     :     0.004450
      f-1     :     0.008109
      f+2     :     0.007256
      f-2     :     0.008901
      f+3     :     0.006247
      f-3     :     0.008152
 16 C s       :     2.789542  s :     2.789542
      pz      :     1.010546  p :     3.002512
      px      :     0.995664
      py      :     0.996301
      dz2     :     0.058061  d :     0.399699
      dxz     :     0.098975
      dyz     :     0.084643
      dx2y2   :     0.102283
      dxy     :     0.055738
      f0      :     0.006826  f :     0.041928
      f+1     :     0.005654
      f-1     :     0.004740
      f+2     :     0.006810
      f-2     :     0.005365
      f+3     :     0.005373
      f-3     :     0.007159
 17 C s       :     2.802486  s :     2.802486
      pz      :     0.993348  p :     2.989892
      px      :     0.998789
      py      :     0.997754
      dz2     :     0.097526  d :     0.392098
      dxz     :     0.068186
      dyz     :     0.050004
      dx2y2   :     0.072419
      dxy     :     0.103963
      f0      :     0.003395  f :     0.041994
      f+1     :     0.006577
      f-1     :     0.004983
      f+2     :     0.008120
      f-2     :     0.005921
      f+3     :     0.006494
      f-3     :     0.006504
 18 C s       :     2.752946  s :     2.752946
      pz      :     1.008291  p :     2.999508
      px      :     0.998122
      py      :     0.993094
      dz2     :     0.052363  d :     0.459516
      dxz     :     0.119103
      dyz     :     0.096042
      dx2y2   :     0.095493
      dxy     :     0.096515
      f0      :     0.004559  f :     0.050402
      f+1     :     0.007115
      f-1     :     0.007749
      f+2     :     0.007456
      f-2     :     0.006717
      f+3     :     0.009525
      f-3     :     0.007280
 19 C s       :     2.744853  s :     2.744853
      pz      :     0.996166  p :     2.995548
      px      :     1.007228
      py      :     0.992154
      dz2     :     0.061970  d :     0.479447
      dxz     :     0.097563
      dyz     :     0.112450
      dx2y2   :     0.083956
      dxy     :     0.123509
      f0      :     0.004650  f :     0.054783
      f+1     :     0.009129
      f-1     :     0.006929
      f+2     :     0.005493
      f-2     :     0.008794
      f+3     :     0.010697
      f-3     :     0.009091
 20 H s       :     0.815149  s :     0.815149
      pz      :     0.033594  p :     0.063107
      px      :     0.013499
      py      :     0.016014
 21 H s       :     0.812696  s :     0.812696
      pz      :     0.015920  p :     0.069494
      px      :     0.036072
      py      :     0.017502
 22 H s       :     0.818408  s :     0.818408
      pz      :     0.022389  p :     0.063356
      px      :     0.026987
      py      :     0.013980
 23 H s       :     0.820304  s :     0.820304
      pz      :     0.019535  p :     0.066922
      px      :     0.014663
      py      :     0.032723
 24 H s       :     0.815626  s :     0.815626
      pz      :     0.029197  p :     0.052939
      px      :     0.012878
      py      :     0.010864
 25 H s       :     0.817151  s :     0.817151
      pz      :     0.012859  p :     0.064238
      px      :     0.024927
      py      :     0.026452
 26 H s       :     0.811957  s :     0.811957
      pz      :     0.025427  p :     0.064994
      px      :     0.018875
      py      :     0.020691
 27 H s       :     0.805887  s :     0.805887
      pz      :     0.023716  p :     0.065853
      px      :     0.026442
      py      :     0.015695
 28 H s       :     0.803416  s :     0.803416
      pz      :     0.019893  p :     0.065367
      px      :     0.022966
      py      :     0.022509
 29 H s       :     0.807006  s :     0.807006
      pz      :     0.027058  p :     0.059623
      px      :     0.014337
      py      :     0.018229
 30 C s       :     2.769734  s :     2.769734
      pz      :     1.003124  p :     3.010772
      px      :     0.993095
      py      :     1.014553
      dz2     :     0.099722  d :     0.418715
      dxz     :     0.099060
      dyz     :     0.072037
      dx2y2   :     0.109197
      dxy     :     0.038699
      f0      :     0.008947  f :     0.046102
      f+1     :     0.006698
      f-1     :     0.006582
      f+2     :     0.005746
      f-2     :     0.008226
      f+3     :     0.004563
      f-3     :     0.005341
 31 C s       :     2.755381  s :     2.755381
      pz      :     0.997518  p :     3.008832
      px      :     1.001488
      py      :     1.009826
      dz2     :     0.096151  d :     0.442465
      dxz     :     0.071018
      dyz     :     0.101755
      dx2y2   :     0.075217
      dxy     :     0.098325
      f0      :     0.007881  f :     0.051013
      f+1     :     0.007682
      f-1     :     0.007498
      f+2     :     0.007716
      f-2     :     0.006233
      f+3     :     0.006639
      f-3     :     0.007365
 32 C s       :     2.772025  s :     2.772025
      pz      :     0.991725  p :     2.991743
      px      :     1.002302
      py      :     0.997715
      dz2     :     0.091688  d :     0.441188
      dxz     :     0.120740
      dyz     :     0.053188
      dx2y2   :     0.102247
      dxy     :     0.073325
      f0      :     0.007207  f :     0.050247
      f+1     :     0.007027
      f-1     :     0.007724
      f+2     :     0.004484
      f-2     :     0.010173
      f+3     :     0.007689
      f-3     :     0.005943
 33 C s       :     2.782425  s :     2.782425
      pz      :     1.000651  p :     2.992527
      px      :     0.998365
      py      :     0.993511
      dz2     :     0.092817  d :     0.423552
      dxz     :     0.086691
      dyz     :     0.093742
      dx2y2   :     0.055139
      dxy     :     0.095162
      f0      :     0.009574  f :     0.047226
      f+1     :     0.008000
      f-1     :     0.004741
      f+2     :     0.008402
      f-2     :     0.005970
      f+3     :     0.005016
      f-3     :     0.005523
 34 C s       :     2.775983  s :     2.775983
      pz      :     0.999501  p :     3.009241
      px      :     0.997130
      py      :     1.012610
      dz2     :     0.068640  d :     0.403737
      dxz     :     0.095913
      dyz     :     0.087784
      dx2y2   :     0.063224
      dxy     :     0.088175
      f0      :     0.005026  f :     0.044597
      f+1     :     0.008411
      f-1     :     0.006028
      f+2     :     0.006595
      f-2     :     0.007204
      f+3     :     0.007765
      f-3     :     0.003568
 35 H s       :     0.812068  s :     0.812068
      pz      :     0.015622  p :     0.064645
      px      :     0.034244
      py      :     0.014779
 36 H s       :     0.812379  s :     0.812379
      pz      :     0.016672  p :     0.070119
      px      :     0.016247
      py      :     0.037200
 37 H s       :     0.814784  s :     0.814784
      pz      :     0.031146  p :     0.073487
      px      :     0.017346
      py      :     0.024996
 38 H s       :     0.808092  s :     0.808092
      pz      :     0.013340  p :     0.061469
      px      :     0.027659
      py      :     0.020470
 39 H s       :     0.809526  s :     0.809526
      pz      :     0.024575  p :     0.059779
      px      :     0.021181
      py      :     0.014023
 40 H s       :     0.813973  s :     0.813973
      pz      :     0.012894  p :     0.061733
      px      :     0.013802
      py      :     0.035038
 41 H s       :     0.809435  s :     0.809435
      pz      :     0.015393  p :     0.061642
      px      :     0.024862
      py      :     0.021387
 42 H s       :     0.810885  s :     0.810885
      pz      :     0.016902  p :     0.061951
      px      :     0.014215
      py      :     0.030833
 43 H s       :     0.813420  s :     0.813420
      pz      :     0.016607  p :     0.067161
      px      :     0.021964
      py      :     0.028589
 44 H s       :     0.815301  s :     0.815301
      pz      :     0.029292  p :     0.068654
      px      :     0.016955
      py      :     0.022407
 45 C s       :     2.755876  s :     2.755876
      pz      :     0.994341  p :     2.993648
      px      :     1.003150
      py      :     0.996157
      dz2     :     0.097258  d :     0.452978
      dxz     :     0.091885
      dyz     :     0.073820
      dx2y2   :     0.084099
      dxy     :     0.105917
      f0      :     0.005714  f :     0.051599
      f+1     :     0.008850
      f-1     :     0.007252
      f+2     :     0.009438
      f-2     :     0.005100
      f+3     :     0.009905
      f-3     :     0.005340
 46 C s       :     2.773614  s :     2.773614
      pz      :     0.977062  p :     3.005422
      px      :     1.019517
      py      :     1.008843
      dz2     :     0.090078  d :     0.406788
      dxz     :     0.102466
      dyz     :     0.049959
      dx2y2   :     0.094111
      dxy     :     0.070173
      f0      :     0.006753  f :     0.044871
      f+1     :     0.007651
      f-1     :     0.006374
      f+2     :     0.004768
      f-2     :     0.006507
      f+3     :     0.004524
      f-3     :     0.008294
 47 C s       :     2.791725  s :     2.791725
      pz      :     0.979171  p :     2.996049
      px      :     1.000642
      py      :     1.016236
      dz2     :     0.086529  d :     0.382696
      dxz     :     0.081359
      dyz     :     0.074125
      dx2y2   :     0.050476
      dxy     :     0.090207
      f0      :     0.006616  f :     0.040667
      f+1     :     0.008185
      f-1     :     0.004831
      f+2     :     0.005976
      f-2     :     0.004019
      f+3     :     0.007163
      f-3     :     0.003876
 48 C s       :     2.769752  s :     2.769752
      pz      :     0.994459  p :     2.997298
      px      :     0.998439
      py      :     1.004399
      dz2     :     0.077249  d :     0.442665
      dxz     :     0.108176
      dyz     :     0.104731
      dx2y2   :     0.084574
      dxy     :     0.067934
      f0      :     0.009181  f :     0.048633
      f+1     :     0.008394
      f-1     :     0.005012
      f+2     :     0.006278
      f-2     :     0.008646
      f+3     :     0.004953
      f-3     :     0.006169
 49 C s       :     2.746978  s :     2.746978
      pz      :     1.002267  p :     3.000245
      px      :     0.988855
      py      :     1.009124
      dz2     :     0.115688  d :     0.456619
      dxz     :     0.093517
      dyz     :     0.094641
      dx2y2   :     0.105002
      dxy     :     0.047772
      f0      :     0.010291  f :     0.052308
      f+1     :     0.009035
      f-1     :     0.006556
      f+2     :     0.009657
      f-2     :     0.007843
      f+3     :     0.002794
      f-3     :     0.006132
 50 H s       :     0.806570  s :     0.806570
      pz      :     0.012916  p :     0.058958
      px      :     0.018398
      py      :     0.027645
 51 H s       :     0.808325  s :     0.808325
      pz      :     0.031148  p :     0.067645
      px      :     0.014397
      py      :     0.022100
 52 H s       :     0.816122  s :     0.816122
      pz      :     0.024743  p :     0.074541
      px      :     0.029188
      py      :     0.020610
 53 H s       :     0.814508  s :     0.814508
      pz      :     0.013027  p :     0.060433
      px      :     0.012720
      py      :     0.034687
 54 H s       :     0.810457  s :     0.810457
      pz      :     0.013615  p :     0.062267
      px      :     0.020293
      py      :     0.028359
 55 H s       :     0.818010  s :     0.818010
      pz      :     0.028086  p :     0.070862
      px      :     0.018123
      py      :     0.024653
 56 H s       :     0.814437  s :     0.814437
      pz      :     0.016807  p :     0.061520
      px      :     0.012740
      py      :     0.031973
 57 H s       :     0.817238  s :     0.817238
      pz      :     0.023957  p :     0.060821
      px      :     0.017222
      py      :     0.019642
 58 H s       :     0.807269  s :     0.807269
      pz      :     0.019933  p :     0.072926
      px      :     0.016992
      py      :     0.036001
 59 H s       :     0.812637  s :     0.812637
      pz      :     0.013599  p :     0.063314
      px      :     0.033279
      py      :     0.016436
 60 C s       :     2.774633  s :     2.774633
      pz      :     1.008232  p :     3.007516
      px      :     0.990351
      py      :     1.008933
      dz2     :     0.084205  d :     0.411080
      dxz     :     0.089651
      dyz     :     0.063100
      dx2y2   :     0.080035
      dxy     :     0.094089
      f0      :     0.004456  f :     0.044186
      f+1     :     0.006736
      f-1     :     0.006744
      f+2     :     0.007705
      f-2     :     0.005935
      f+3     :     0.007097
      f-3     :     0.005513
 61 C s       :     2.764073  s :     2.764073
      pz      :     0.998465  p :     2.999975
      px      :     0.996452
      py      :     1.005059
      dz2     :     0.080749  d :     0.439533
      dxz     :     0.111204
      dyz     :     0.085654
      dx2y2   :     0.054603
      dxy     :     0.107323
      f0      :     0.008353  f :     0.049311
      f+1     :     0.009205
      f-1     :     0.004493
      f+2     :     0.007151
      f-2     :     0.007605
      f+3     :     0.007197
      f-3     :     0.005308
 62 C s       :     2.756046  s :     2.756046
      pz      :     1.003239  p :     3.005970
      px      :     0.991149
      py      :     1.011581
      dz2     :     0.103218  d :     0.439235
      dxz     :     0.088132
      dyz     :     0.055568
      dx2y2   :     0.115779
      dxy     :     0.076537
      f0      :     0.004731  f :     0.048864
      f+1     :     0.007679
      f-1     :     0.007114
      f+2     :     0.006237
      f-2     :     0.008057
      f+3     :     0.005773
      f-3     :     0.009273
 63 C s       :     2.778105  s :     2.778105
      pz      :     1.006551  p :     3.005893
      px      :     0.988246
      py      :     1.011096
      dz2     :     0.063829  d :     0.402148
      dxz     :     0.095774
      dyz     :     0.078651
      dx2y2   :     0.058835
      dxy     :     0.105060
      f0      :     0.006088  f :     0.043322
      f+1     :     0.006916
      f-1     :     0.004907
      f+2     :     0.006212
      f-2     :     0.007137
      f+3     :     0.006532
      f-3     :     0.005530
 64 C s       :     2.779637  s :     2.779637
      pz      :     1.010271  p :     3.007659
      px      :     0.987979
      py      :     1.009409
      dz2     :     0.077754  d :     0.402990
      dxz     :     0.096381
      dyz     :     0.054384
      dx2y2   :     0.106982
      dxy     :     0.067488
      f0      :     0.004641  f :     0.043461
      f+1     :     0.007570
      f-1     :     0.005506
      f+2     :     0.006540
      f-2     :     0.005431
      f+3     :     0.005709
      f-3     :     0.008064
 65 H s       :     0.816450  s :     0.816450
      pz      :     0.014235  p :     0.063887
      px      :     0.017833
      py      :     0.031818
 66 H s       :     0.810940  s :     0.810940
      pz      :     0.030769  p :     0.069174
      px      :     0.017531
      py      :     0.020874
 67 H s       :     0.812444  s :     0.812444
      pz      :     0.015704  p :     0.063975
      px      :     0.021201
      py      :     0.027070
 68 H s       :     0.810957  s :     0.810957
      pz      :     0.023580  p :     0.061738
      px      :     0.019820
      py      :     0.018338
 69 H s       :     0.813067  s :     0.813067
      pz      :     0.016358  p :     0.068230
      px      :     0.014626
      py      :     0.037245
 70 H s       :     0.807125  s :     0.807125
      pz      :     0.033368  p :     0.069822
      px      :     0.016305
      py      :     0.020149
 71 H s       :     0.819080  s :     0.819080
      pz      :     0.018508  p :     0.069000
      px      :     0.026030
      py      :     0.024462
 72 H s       :     0.814514  s :     0.814514
      pz      :     0.024477  p :     0.068120
      px      :     0.020436
      py      :     0.023207
 73 H s       :     0.814315  s :     0.814315
      pz      :     0.030015  p :     0.066261
      px      :     0.020166
      py      :     0.016080
 74 H s       :     0.816708  s :     0.816708
      pz      :     0.015440  p :     0.067170
      px      :     0.015018
      py      :     0.036712
 75 C s       :     2.783490  s :     2.783490
      pz      :     0.987439  p :     2.991320
      px      :     1.005648
      py      :     0.998232
      dz2     :     0.127657  d :     0.435362
      dxz     :     0.069683
      dyz     :     0.045855
      dx2y2   :     0.075959
      dxy     :     0.116208
      f0      :     0.005121  f :     0.045324
      f+1     :     0.008231
      f-1     :     0.005210
      f+2     :     0.007104
      f-2     :     0.006319
      f+3     :     0.006763
      f-3     :     0.006576
 76 C s       :     2.777193  s :     2.777193
      pz      :     0.997372  p :     3.003181
      px      :     1.007042
      py      :     0.998766
      dz2     :     0.102337  d :     0.422161
      dxz     :     0.066816
      dyz     :     0.112664
      dx2y2   :     0.094000
      dxy     :     0.046344
      f0      :     0.007330  f :     0.044938
      f+1     :     0.009734
      f-1     :     0.008151
      f+2     :     0.004273
      f-2     :     0.005891
      f+3     :     0.005638
      f-3     :     0.003921
 77 C s       :     2.772293  s :     2.772293
      pz      :     0.997180  p :     3.002349
      px      :     1.004409
      py      :     1.000760
      dz2     :     0.087505  d :     0.433827
      dxz     :     0.107692
      dyz     :     0.087003
      dx2y2   :     0.086800
      dxy     :     0.064828
      f0      :     0.009506  f :     0.047616
      f+1     :     0.006350
      f-1     :     0.007969
      f+2     :     0.006636
      f-2     :     0.005942
      f+3     :     0.005829
      f-3     :     0.005384
 78 C s       :     2.782863  s :     2.782863
      pz      :     0.984605  p :     2.995884
      px      :     1.000685
      py      :     1.010595
      dz2     :     0.075075  d :     0.415987
      dxz     :     0.110109
      dyz     :     0.074831
      dx2y2   :     0.067666
      dxy     :     0.088307
      f0      :     0.009365  f :     0.044489
      f+1     :     0.005915
      f-1     :     0.005537
      f+2     :     0.004287
      f-2     :     0.007113
      f+3     :     0.006362
      f-3     :     0.005910
 79 C s       :     2.784801  s :     2.784801
      pz      :     0.991885  p :     2.996276
      px      :     1.003076
      py      :     1.001314
      dz2     :     0.108666  d :     0.412051
      dxz     :     0.095315
      dyz     :     0.053730
      dx2y2   :     0.058138
      dxy     :     0.096202
      f0      :     0.006239  f :     0.045007
      f+1     :     0.009908
      f-1     :     0.006339
      f+2     :     0.006373
      f-2     :     0.006717
      f+3     :     0.004034
      f-3     :     0.005397
 80 H s       :     0.815517  s :     0.815517
      pz      :     0.013019  p :     0.061334
      px      :     0.020863
      py      :     0.027452
 81 H s       :     0.817378  s :     0.817378
      pz      :     0.032487  p :     0.058588
      px      :     0.013435
      py      :     0.012665
 82 H s       :     0.813829  s :     0.813829
      pz      :     0.019983  p :     0.060852
      px      :     0.014677
      py      :     0.026192
 83 H s       :     0.815708  s :     0.815708
      pz      :     0.014361  p :     0.066215
      px      :     0.037197
      py      :     0.014657
 84 H s       :     0.816075  s :     0.816075
      pz      :     0.014750  p :     0.058369
      px      :     0.014562
      py      :     0.029056
 85 H s       :     0.812876  s :     0.812876
      pz      :     0.019974  p :     0.066214
      px      :     0.030490
      py      :     0.015750
 86 H s       :     0.815832  s :     0.815832
      pz      :     0.021338  p :     0.061289
      px      :     0.025055
      py      :     0.014896
 87 H s       :     0.805450  s :     0.805450
      pz      :     0.017001  p :     0.066392
      px      :     0.020280
      py      :     0.029111
 88 H s       :     0.810999  s :     0.810999
      pz      :     0.013666  p :     0.060376
      px      :     0.024319
      py      :     0.022391
 89 H s       :     0.810741  s :     0.810741
      pz      :     0.014042  p :     0.063660
      px      :     0.014220
      py      :     0.035398


                      *****************************
                      * 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      6.1475     6.0000    -0.1475     4.0631     3.7381     0.3250
  1 C      6.1709     6.0000    -0.1709     3.9939     3.6626     0.3313
  2 C      6.1556     6.0000    -0.1556     4.0027     3.6703     0.3324
  3 C      6.2345     6.0000    -0.2345     3.9950     3.6593     0.3356
  4 C      6.1694     6.0000    -0.1694     3.9821     3.6591     0.3230
  5 H      0.9154     1.0000     0.0846     0.9826     0.9287     0.0539
  6 H      0.9052     1.0000     0.0948     0.9876     0.9377     0.0499
  7 H      0.9213     1.0000     0.0787     0.9891     0.9354     0.0537
  8 H      0.9073     1.0000     0.0927     0.9846     0.9288     0.0557
  9 H      0.9111     1.0000     0.0889     0.9840     0.9293     0.0547
 10 H      0.9067     1.0000     0.0933     0.9954     0.9425     0.0529
 11 H      0.9126     1.0000     0.0874     0.9837     0.9302     0.0535
 12 H      0.9151     1.0000     0.0849     0.9749     0.9208     0.0541
 13 H      0.9021     1.0000     0.0979     0.9815     0.9306     0.0509
 14 H      0.9229     1.0000     0.0771     0.9822     0.9295     0.0527
 15 C      6.1973     6.0000    -0.1973     4.0004     3.6783     0.3221
 16 C      6.1822     6.0000    -0.1822     3.9993     3.6706     0.3287
 17 C      6.1899     6.0000    -0.1899     4.0240     3.6944     0.3296
 18 C      6.1322     6.0000    -0.1322     4.0082     3.6964     0.3118
 19 C      6.1597     6.0000    -0.1597     4.0062     3.6986     0.3076
 20 H      0.9099     1.0000     0.0901     0.9811     0.9291     0.0520
 21 H      0.9150     1.0000     0.0850     0.9845     0.9345     0.0500
 22 H      0.9144     1.0000     0.0856     0.9820     0.9291     0.0529
 23 H      0.9111     1.0000     0.0889     0.9868     0.9352     0.0516
 24 H      0.9217     1.0000     0.0783     0.9843     0.9272     0.0571
 25 H      0.8980     1.0000     0.1020     0.9835     0.9328     0.0507
 26 H      0.9080     1.0000     0.0920     0.9840     0.9332     0.0508
 27 H      0.9255     1.0000     0.0745     0.9862     0.9341     0.0521
 28 H      0.9199     1.0000     0.0801     0.9859     0.9346     0.0513
 29 H      0.9167     1.0000     0.0833     0.9868     0.9334     0.0534
 30 C      6.1901     6.0000    -0.1901     3.9700     3.6462     0.3239
 31 C      6.1444     6.0000    -0.1444     3.9885     3.6743     0.3142
 32 C      6.1651     6.0000    -0.1651     4.0013     3.6824     0.3189
 33 C      6.1530     6.0000    -0.1530     3.9932     3.6710     0.3222
 34 C      6.1725     6.0000    -0.1725     4.0008     3.6798     0.3210
 35 H      0.9008     1.0000     0.0992     0.9850     0.9344     0.0506
 36 H      0.9391     1.0000     0.0609     0.9980     0.9425     0.0555
 37 H      0.9238     1.0000     0.0762     0.9923     0.9434     0.0489
 38 H      0.9187     1.0000     0.0813     0.9871     0.9346     0.0525
 39 H      0.9244     1.0000     0.0756     0.9869     0.9331     0.0538
 40 H      0.9115     1.0000     0.0885     0.9856     0.9340     0.0517
 41 H      0.9256     1.0000     0.0744     0.9882     0.9345     0.0537
 42 H      0.9107     1.0000     0.0893     0.9900     0.9374     0.0526
 43 H      0.9082     1.0000     0.0918     0.9865     0.9359     0.0505
 44 H      0.9104     1.0000     0.0896     0.9914     0.9413     0.0501
 45 C      6.0965     6.0000    -0.0965     3.9819     3.6685     0.3134
 46 C      6.2341     6.0000    -0.2341     4.0267     3.7000     0.3267
 47 C      6.1421     6.0000    -0.1421     4.0039     3.6783     0.3256
 48 C      6.2200     6.0000    -0.2200     4.0334     3.7098     0.3237
 49 C      6.0923     6.0000    -0.0923     3.9769     3.6682     0.3087
 50 H      0.9217     1.0000     0.0783     0.9839     0.9297     0.0542
 51 H      0.9545     1.0000     0.0455     1.0070     0.9527     0.0543
 52 H      0.8989     1.0000     0.1011     0.9777     0.9288     0.0490
 53 H      0.9242     1.0000     0.0758     0.9849     0.9306     0.0542
 54 H      0.9192     1.0000     0.0808     0.9875     0.9335     0.0540
 55 H      0.9027     1.0000     0.0973     0.9892     0.9397     0.0495
 56 H      0.9126     1.0000     0.0874     0.9799     0.9267     0.0532
 57 H      0.9153     1.0000     0.0847     0.9819     0.9285     0.0534
 58 H      0.9622     1.0000     0.0378     1.0050     0.9517     0.0533
 59 H      0.9093     1.0000     0.0907     0.9854     0.9350     0.0504
 60 C      6.1686     6.0000    -0.1686     3.9788     3.6565     0.3223
 61 C      6.1968     6.0000    -0.1968     4.0121     3.6939     0.3182
 62 C      6.1397     6.0000    -0.1397     3.9621     3.6486     0.3134
 63 C      6.2153     6.0000    -0.2153     4.0006     3.6729     0.3278
 64 C      6.1748     6.0000    -0.1748     3.9812     3.6577     0.3235
 65 H      0.9216     1.0000     0.0784     0.9935     0.9402     0.0533
 66 H      0.9040     1.0000     0.0960     0.9830     0.9325     0.0505
 67 H      0.9094     1.0000     0.0906     0.9864     0.9352     0.0513
 68 H      0.9174     1.0000     0.0826     0.9818     0.9282     0.0535
 69 H      0.9031     1.0000     0.0969     0.9848     0.9353     0.0495
 70 H      0.9242     1.0000     0.0758     0.9854     0.9336     0.0518
 71 H      0.9017     1.0000     0.0983     0.9832     0.9336     0.0496
 72 H      0.9109     1.0000     0.0891     0.9814     0.9295     0.0520
 73 H      0.9082     1.0000     0.0918     0.9855     0.9347     0.0508
 74 H      0.8981     1.0000     0.1019     0.9754     0.9247     0.0507
 75 C      6.2034     6.0000    -0.2034     4.0271     3.6989     0.3282
 76 C      6.2001     6.0000    -0.2001     4.0077     3.6819     0.3258
 77 C      6.2000     6.0000    -0.2000     3.9894     3.6660     0.3234
 78 C      6.1071     6.0000    -0.1071     3.9976     3.6732     0.3244
 79 C      6.1411     6.0000    -0.1411     4.0068     3.6851     0.3218
 80 H      0.9026     1.0000     0.0974     0.9794     0.9266     0.0528
 81 H      0.9154     1.0000     0.0846     0.9850     0.9306     0.0544
 82 H      0.9047     1.0000     0.0953     0.9830     0.9295     0.0535
 83 H      0.9134     1.0000     0.0866     0.9845     0.9322     0.0522
 84 H      0.9100     1.0000     0.0900     0.9848     0.9308     0.0540
 85 H      0.9208     1.0000     0.0792     0.9863     0.9336     0.0527
 86 H      0.9079     1.0000     0.0921     0.9862     0.9339     0.0523
 87 H      0.9627     1.0000     0.0373     1.0173     0.9623     0.0549
 88 H      0.9022     1.0000     0.0978     0.9850     0.9333     0.0517
 89 H      0.9121     1.0000     0.0879     0.9897     0.9378     0.0519

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9216 B(  0-C ,  4-C ) :   0.9273 B(  0-C ,  5-H ) :   0.9459 
B(  0-C ,  6-H ) :   0.9492 B(  1-C ,  2-C ) :   0.9052 B(  1-C ,  7-H ) :   0.9555 
B(  1-C ,  8-H ) :   0.9388 B(  2-C ,  3-C ) :   0.9037 B(  2-C ,  9-H ) :   0.9465 
B(  2-C , 10-H ) :   0.9510 B(  3-C ,  4-C ) :   0.8793 B(  3-C , 11-H ) :   0.9558 
B(  3-C , 12-H ) :   0.9513 B(  4-C , 13-H ) :   0.9470 B(  4-C , 14-H ) :   0.9575 
B( 15-C , 16-C ) :   0.8923 B( 15-C , 19-C ) :   0.9121 B( 15-C , 20-H ) :   0.9463 
B( 15-C , 21-H ) :   0.9612 B( 16-C , 17-C ) :   0.9138 B( 16-C , 22-H ) :   0.9537 
B( 16-C , 23-H ) :   0.9518 B( 17-C , 18-C ) :   0.9158 B( 17-C , 24-H ) :   0.9436 
B( 17-C , 25-H ) :   0.9437 B( 18-C , 19-C ) :   0.9223 B( 18-C , 26-H ) :   0.9516 
B( 18-C , 27-H ) :   0.9516 B( 19-C , 28-H ) :   0.9537 B( 19-C , 29-H ) :   0.9463 
B( 30-C , 31-C ) :   0.9011 B( 30-C , 34-C ) :   0.8913 B( 30-C , 35-H ) :   0.9463 
B( 30-C , 36-H ) :   0.9605 B( 31-C , 32-C ) :   0.9088 B( 31-C , 37-H ) :   0.9576 
B( 31-C , 38-H ) :   0.9498 B( 32-C , 33-C ) :   0.9095 B( 32-C , 39-H ) :   0.9541 
B( 32-C , 40-H ) :   0.9500 B( 33-C , 34-C ) :   0.9088 B( 33-C , 41-H ) :   0.9521 
B( 33-C , 42-H ) :   0.9451 B( 34-C , 43-H ) :   0.9546 B( 34-C , 44-H ) :   0.9524 
B( 45-C , 46-C ) :   0.9123 B( 45-C , 49-C ) :   0.9042 B( 45-C , 50-H ) :   0.9432 
B( 45-C , 51-H ) :   0.9557 B( 46-C , 47-C ) :   0.8988 B( 46-C , 52-H ) :   0.9513 
B( 46-C , 53-H ) :   0.9519 B( 47-C , 48-C ) :   0.9190 B( 47-C , 54-H ) :   0.9504 
B( 47-C , 55-H ) :   0.9480 B( 48-C , 49-C ) :   0.9052 B( 48-C , 56-H ) :   0.9522 
B( 48-C , 57-H ) :   0.9507 B( 49-C , 58-H ) :   0.9676 B( 49-C , 59-H ) :   0.9468 
B( 60-C , 61-C ) :   0.9004 B( 60-C , 64-C ) :   0.8952 B( 60-C , 65-H ) :   0.9594 
B( 60-C , 66-H ) :   0.9491 B( 61-C , 62-C ) :   0.9057 B( 61-C , 67-H ) :   0.9517 
B( 61-C , 68-H ) :   0.9544 B( 62-C , 63-C ) :   0.8864 B( 62-C , 69-H ) :   0.9489 
B( 62-C , 70-H ) :   0.9639 B( 63-C , 64-C ) :   0.9010 B( 63-C , 71-H ) :   0.9469 
B( 63-C , 72-H ) :   0.9626 B( 64-C , 73-H ) :   0.9494 B( 64-C , 74-H ) :   0.9503 
B( 75-C , 76-C ) :   0.9159 B( 75-C , 79-C ) :   0.9164 B( 75-C , 80-H ) :   0.9453 
B( 75-C , 81-H ) :   0.9461 B( 76-C , 77-C ) :   0.8940 B( 76-C , 82-H ) :   0.9488 
B( 76-C , 83-H ) :   0.9574 B( 77-C , 78-C ) :   0.9033 B( 77-C , 84-H ) :   0.9425 
B( 77-C , 85-H ) :   0.9583 B( 78-C , 79-C ) :   0.9135 B( 78-C , 86-H ) :   0.9394 
B( 78-C , 87-H ) :   0.9630 B( 79-C , 88-H ) :   0.9408 B( 79-C , 89-H ) :   0.9442 



                *******************************************
                * 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 :   -0.200885
   1 C :   -0.218821
   2 C :   -0.209131
   3 C :   -0.273372
   4 C :   -0.229322
   5 H :    0.107992
   6 H :    0.116690
   7 H :    0.103772
   8 H :    0.117865
   9 H :    0.110834
  10 H :    0.124780
  11 H :    0.114527
  12 H :    0.108470
  13 H :    0.120831
  14 H :    0.110392
  15 C :   -0.252649
  16 C :   -0.232477
  17 C :   -0.227791
  18 C :   -0.190916
  19 C :   -0.204070
  20 H :    0.115129
  21 H :    0.112958
  22 H :    0.110593
  23 H :    0.113688
  24 H :    0.100800
  25 H :    0.120814
  26 H :    0.116934
  27 H :    0.101416
  28 H :    0.104468
  29 H :    0.108918
  30 C :   -0.246933
  31 C :   -0.206825
  32 C :   -0.210830
  33 C :   -0.200133
  34 C :   -0.222312
  35 H :    0.124429
  36 H :    0.090721
  37 H :    0.104780
  38 H :    0.108094
  39 H :    0.102601
  40 H :    0.111030
  41 H :    0.099161
  42 H :    0.111708
  43 H :    0.118433
  44 H :    0.113011
  45 C :   -0.150839
  46 C :   -0.274185
  47 C :   -0.197232
  48 C :   -0.259647
  49 C :   -0.159624
  50 H :    0.103092
  51 H :    0.074331
  52 H :    0.124442
  53 H :    0.100223
  54 H :    0.106346
  55 H :    0.119978
  56 H :    0.114187
  57 H :    0.109507
  58 H :    0.069543
  59 H :    0.114326
  60 C :   -0.223342
  61 C :   -0.238838
  62 C :   -0.198238
  63 C :   -0.260869
  64 C :   -0.226507
  65 H :    0.108954
  66 H :    0.118993
  67 H :    0.115516
  68 H :    0.108398
  69 H :    0.119234
  70 H :    0.105200
  71 H :    0.120151
  72 H :    0.117900
  73 H :    0.113752
  74 H :    0.126403
  75 C :   -0.245585
  76 C :   -0.243391
  77 C :   -0.239418
  78 C :   -0.172111
  79 C :   -0.184906
  80 H :    0.118560
  81 H :    0.108133
  82 H :    0.117221
  83 H :    0.111413
  84 H :    0.111343
  85 H :    0.103983
  86 H :    0.111587
  87 H :    0.075566
  88 H :    0.116210
  89 H :    0.110872
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.250136
   1 C :   -0.261483
   2 C :   -0.260030
   3 C :   -0.264024
   4 C :   -0.274706
   5 H :    0.140453
   6 H :    0.124813
   7 H :    0.130614
   8 H :    0.140331
   9 H :    0.139649
  10 H :    0.133002
  11 H :    0.128693
  12 H :    0.120717
  13 H :    0.118824
  14 H :    0.137588
  15 C :   -0.266090
  16 C :   -0.253084
  17 C :   -0.246100
  18 C :   -0.282395
  19 C :   -0.294752
  20 H :    0.131278
  21 H :    0.126635
  22 H :    0.128406
  23 H :    0.122564
  24 H :    0.143591
  25 H :    0.127528
  26 H :    0.132963
  27 H :    0.138048
  28 H :    0.140454
  29 H :    0.144359
  30 C :   -0.265185
  31 C :   -0.277569
  32 C :   -0.274743
  33 C :   -0.264975
  34 C :   -0.252693
  35 H :    0.133033
  36 H :    0.126696
  37 H :    0.119890
  38 H :    0.141334
  39 H :    0.141813
  40 H :    0.134233
  41 H :    0.139111
  42 H :    0.137479
  43 H :    0.128832
  44 H :    0.125392
  45 C :   -0.273841
  46 C :   -0.250034
  47 C :   -0.230126
  48 C :   -0.278149
  49 C :   -0.275659
  50 H :    0.145652
  51 H :    0.133280
  52 H :    0.116795
  53 H :    0.135778
  54 H :    0.137961
  55 H :    0.119509
  56 H :    0.135132
  57 H :    0.132820
  58 H :    0.128348
  59 H :    0.134001
  60 C :   -0.257001
  61 C :   -0.272552
  62 C :   -0.269465
  63 C :   -0.248407
  64 C :   -0.252730
  65 H :    0.129866
  66 H :    0.129100
  67 H :    0.133531
  68 H :    0.137908
  69 H :    0.128075
  70 H :    0.132047
  71 H :    0.120892
  72 H :    0.126907
  73 H :    0.129422
  74 H :    0.124890
  75 C :   -0.275651
  76 C :   -0.267724
  77 C :   -0.276376
  78 C :   -0.259126
  79 C :   -0.257223
  80 H :    0.132782
  81 H :    0.135547
  82 H :    0.135532
  83 H :    0.127864
  84 H :    0.136260
  85 H :    0.129904
  86 H :    0.133171
  87 H :    0.136959
  88 H :    0.138072
  89 H :    0.135700

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.796361  s :     2.796361
      pz      :     1.007504  p :     3.022146
      px      :     0.996870
      py      :     1.017772
      dz2     :     0.075164  d :     0.388470
      dxz     :     0.083643
      dyz     :     0.093579
      dx2y2   :     0.063285
      dxy     :     0.072799
      f0      :     0.009608  f :     0.043159
      f+1     :     0.007472
      f-1     :     0.005011
      f+2     :     0.005328
      f-2     :     0.005057
      f+3     :     0.005970
      f-3     :     0.004714
  1 C s       :     2.805659  s :     2.805659
      pz      :     0.995804  p :     3.026992
      px      :     1.007570
      py      :     1.023618
      dz2     :     0.074072  d :     0.388338
      dxz     :     0.094108
      dyz     :     0.089407
      dx2y2   :     0.065478
      dxy     :     0.065272
      f0      :     0.008792  f :     0.040495
      f+1     :     0.006213
      f-1     :     0.004505
      f+2     :     0.005475
      f-2     :     0.005970
      f+3     :     0.004932
      f-3     :     0.004608
  2 C s       :     2.806056  s :     2.806056
      pz      :     0.995139  p :     3.032684
      px      :     1.009830
      py      :     1.027715
      dz2     :     0.090155  d :     0.380099
      dxz     :     0.090363
      dyz     :     0.077935
      dx2y2   :     0.063365
      dxy     :     0.058282
      f0      :     0.005836  f :     0.041191
      f+1     :     0.008055
      f-1     :     0.006833
      f+2     :     0.006219
      f-2     :     0.007229
      f+3     :     0.002435
      f-3     :     0.004585
  3 C s       :     2.798142  s :     2.798142
      pz      :     0.999190  p :     3.027906
      px      :     1.002888
      py      :     1.025829
      dz2     :     0.055826  d :     0.396082
      dxz     :     0.098799
      dyz     :     0.098866
      dx2y2   :     0.063372
      dxy     :     0.079219
      f0      :     0.005893  f :     0.041894
      f+1     :     0.008082
      f-1     :     0.004768
      f+2     :     0.005444
      f-2     :     0.006295
      f+3     :     0.007856
      f-3     :     0.003555
  4 C s       :     2.776064  s :     2.776064
      pz      :     1.004698  p :     3.047203
      px      :     1.013126
      py      :     1.029379
      dz2     :     0.109874  d :     0.406371
      dxz     :     0.087721
      dyz     :     0.076549
      dx2y2   :     0.068315
      dxy     :     0.063912
      f0      :     0.006711  f :     0.045068
      f+1     :     0.008629
      f-1     :     0.009322
      f+2     :     0.005091
      f-2     :     0.006853
      f+3     :     0.003053
      f-3     :     0.005409
  5 H s       :     0.799696  s :     0.799696
      pz      :     0.015335  p :     0.059851
      px      :     0.023889
      py      :     0.020627
  6 H s       :     0.806559  s :     0.806559
      pz      :     0.021644  p :     0.068628
      px      :     0.015630
      py      :     0.031354
  7 H s       :     0.803718  s :     0.803718
      pz      :     0.019708  p :     0.065669
      px      :     0.025513
      py      :     0.020448
  8 H s       :     0.799467  s :     0.799467
      pz      :     0.018198  p :     0.060202
      px      :     0.012272
      py      :     0.029732
  9 H s       :     0.799331  s :     0.799331
      pz      :     0.014874  p :     0.061020
      px      :     0.026424
      py      :     0.019723
 10 H s       :     0.801628  s :     0.801628
      pz      :     0.015790  p :     0.065369
      px      :     0.014275
      py      :     0.035304
 11 H s       :     0.805682  s :     0.805682
      pz      :     0.022857  p :     0.065625
      px      :     0.019057
      py      :     0.023712
 12 H s       :     0.814140  s :     0.814140
      pz      :     0.022637  p :     0.065142
      px      :     0.018886
      py      :     0.023619
 13 H s       :     0.809589  s :     0.809589
      pz      :     0.015922  p :     0.071587
      px      :     0.018629
      py      :     0.037036
 14 H s       :     0.792497  s :     0.792497
      pz      :     0.016927  p :     0.069915
      px      :     0.030849
      py      :     0.022140
 15 C s       :     2.773463  s :     2.773463
      pz      :     1.010512  p :     3.025286
      px      :     1.015159
      py      :     0.999614
      dz2     :     0.099705  d :     0.420105
      dxz     :     0.039013
      dyz     :     0.098537
      dx2y2   :     0.103810
      dxy     :     0.079040
      f0      :     0.004298  f :     0.047236
      f+1     :     0.004403
      f-1     :     0.008101
      f+2     :     0.007156
      f-2     :     0.008976
      f+3     :     0.006218
      f-3     :     0.008085
 16 C s       :     2.795422  s :     2.795422
      pz      :     1.018665  p :     3.026464
      px      :     1.004541
      py      :     1.003258
      dz2     :     0.059365  d :     0.389551
      dxz     :     0.094443
      dyz     :     0.080839
      dx2y2   :     0.098377
      dxy     :     0.056527
      f0      :     0.006741  f :     0.041647
      f+1     :     0.005681
      f-1     :     0.004777
      f+2     :     0.006501
      f-2     :     0.005432
      f+3     :     0.005378
      f-3     :     0.007137
 17 C s       :     2.808624  s :     2.808624
      pz      :     1.006495  p :     3.013989
      px      :     1.004420
      py      :     1.003074
      dz2     :     0.094265  d :     0.381686
      dxz     :     0.065558
      dyz     :     0.049412
      dx2y2   :     0.071966
      dxy     :     0.100486
      f0      :     0.003279  f :     0.041801
      f+1     :     0.006511
      f-1     :     0.005015
      f+2     :     0.008167
      f-2     :     0.005887
      f+3     :     0.006404
      f-3     :     0.006539
 18 C s       :     2.758371  s :     2.758371
      pz      :     1.018944  p :     3.023910
      px      :     1.006094
      py      :     0.998873
      dz2     :     0.053502  d :     0.449969
      dxz     :     0.114283
      dyz     :     0.092664
      dx2y2   :     0.094978
      dxy     :     0.094541
      f0      :     0.004538  f :     0.050145
      f+1     :     0.007167
      f-1     :     0.007716
      f+2     :     0.007309
      f-2     :     0.006539
      f+3     :     0.009600
      f-3     :     0.007277
 19 C s       :     2.750047  s :     2.750047
      pz      :     1.007059  p :     3.019952
      px      :     1.012499
      py      :     1.000394
      dz2     :     0.062638  d :     0.470195
      dxz     :     0.094121
      dyz     :     0.108167
      dx2y2   :     0.085219
      dxy     :     0.120050
      f0      :     0.004627  f :     0.054559
      f+1     :     0.009153
      f-1     :     0.006884
      f+2     :     0.005503
      f-2     :     0.008513
      f+3     :     0.010764
      f-3     :     0.009115
 20 H s       :     0.804364  s :     0.804364
      pz      :     0.033666  p :     0.064358
      px      :     0.014128
      py      :     0.016564
 21 H s       :     0.802466  s :     0.802466
      pz      :     0.016626  p :     0.070899
      px      :     0.036109
      py      :     0.018165
 22 H s       :     0.807027  s :     0.807027
      pz      :     0.022773  p :     0.064567
      px      :     0.027242
      py      :     0.014551
 23 H s       :     0.809282  s :     0.809282
      pz      :     0.020033  p :     0.068155
      px      :     0.015285
      py      :     0.032836
 24 H s       :     0.802518  s :     0.802518
      pz      :     0.029314  p :     0.053891
      px      :     0.013261
      py      :     0.011317
 25 H s       :     0.807283  s :     0.807283
      pz      :     0.013508  p :     0.065189
      px      :     0.025100
      py      :     0.026581
 26 H s       :     0.800668  s :     0.800668
      pz      :     0.025780  p :     0.066369
      px      :     0.019355
      py      :     0.021233
 27 H s       :     0.794683  s :     0.794683
      pz      :     0.024187  p :     0.067269
      px      :     0.026736
      py      :     0.016346
 28 H s       :     0.792831  s :     0.792831
      pz      :     0.020473  p :     0.066715
      px      :     0.023309
      py      :     0.022932
 29 H s       :     0.794639  s :     0.794639
      pz      :     0.027237  p :     0.061002
      px      :     0.014973
      py      :     0.018792
 30 C s       :     2.775937  s :     2.775937
      pz      :     1.006525  p :     3.034151
      px      :     1.002261
      py      :     1.025365
      dz2     :     0.098478  d :     0.409273
      dxz     :     0.096494
      dyz     :     0.070986
      dx2y2   :     0.104412
      dxy     :     0.038903
      f0      :     0.008949  f :     0.045824
      f+1     :     0.006730
      f-1     :     0.006487
      f+2     :     0.005651
      f-2     :     0.008282
      f+3     :     0.004514
      f-3     :     0.005210
 31 C s       :     2.760964  s :     2.760964
      pz      :     1.004383  p :     3.033044
      px      :     1.009522
      py      :     1.019139
      dz2     :     0.093541  d :     0.432803
      dxz     :     0.072017
      dyz     :     0.097914
      dx2y2   :     0.075707
      dxy     :     0.093623
      f0      :     0.007991  f :     0.050757
      f+1     :     0.007654
      f-1     :     0.007246
      f+2     :     0.007624
      f-2     :     0.006340
      f+3     :     0.006735
      f-3     :     0.007169
 32 C s       :     2.777705  s :     2.777705
      pz      :     0.999079  p :     3.015546
      px      :     1.007676
      py      :     1.008791
      dz2     :     0.089757  d :     0.431491
      dxz     :     0.117102
      dyz     :     0.053009
      dx2y2   :     0.100347
      dxy     :     0.071276
      f0      :     0.007303  f :     0.050001
      f+1     :     0.006844
      f-1     :     0.007667
      f+2     :     0.004509
      f-2     :     0.010123
      f+3     :     0.007766
      f-3     :     0.005789
 33 C s       :     2.788370  s :     2.788370
      pz      :     1.004891  p :     3.016005
      px      :     1.008411
      py      :     1.002703
      dz2     :     0.092347  d :     0.413631
      dxz     :     0.084614
      dyz     :     0.090640
      dx2y2   :     0.054985
      dxy     :     0.091045
      f0      :     0.009567  f :     0.046969
      f+1     :     0.007958
      f-1     :     0.004785
      f+2     :     0.008392
      f-2     :     0.005845
      f+3     :     0.005016
      f-3     :     0.005407
 34 C s       :     2.781931  s :     2.781931
      pz      :     1.007223  p :     3.032961
      px      :     1.001845
      py      :     1.023893
      dz2     :     0.068467  d :     0.393453
      dxz     :     0.092404
      dyz     :     0.084642
      dx2y2   :     0.063352
      dxy     :     0.084587
      f0      :     0.004988  f :     0.044348
      f+1     :     0.008538
      f-1     :     0.005947
      f+2     :     0.006585
      f-2     :     0.007041
      f+3     :     0.007641
      f-3     :     0.003608
 35 H s       :     0.801002  s :     0.801002
      pz      :     0.016263  p :     0.065965
      px      :     0.034296
      py      :     0.015406
 36 H s       :     0.801783  s :     0.801783
      pz      :     0.017329  p :     0.071522
      px      :     0.016915
      py      :     0.037278
 37 H s       :     0.805093  s :     0.805093
      pz      :     0.031414  p :     0.075017
      px      :     0.018098
      py      :     0.025505
 38 H s       :     0.795780  s :     0.795780
      pz      :     0.013968  p :     0.062886
      px      :     0.027981
      py      :     0.020937
 39 H s       :     0.797130  s :     0.797130
      pz      :     0.024982  p :     0.061056
      px      :     0.021561
      py      :     0.014513
 40 H s       :     0.802801  s :     0.802801
      pz      :     0.013530  p :     0.062966
      px      :     0.014385
      py      :     0.035051
 41 H s       :     0.798067  s :     0.798067
      pz      :     0.015895  p :     0.062822
      px      :     0.025288
      py      :     0.021639
 42 H s       :     0.799438  s :     0.799438
      pz      :     0.017406  p :     0.063083
      px      :     0.014918
      py      :     0.030758
 43 H s       :     0.802774  s :     0.802774
      pz      :     0.017249  p :     0.068394
      px      :     0.022282
      py      :     0.028863
 44 H s       :     0.804656  s :     0.804656
      pz      :     0.029604  p :     0.069952
      px      :     0.017528
      py      :     0.022820
 45 C s       :     2.761560  s :     2.761560
      pz      :     1.002256  p :     3.017689
      px      :     1.006710
      py      :     1.008723
      dz2     :     0.095074  d :     0.443273
      dxz     :     0.091562
      dyz     :     0.070583
      dx2y2   :     0.082242
      dxy     :     0.103812
      f0      :     0.005722  f :     0.051319
      f+1     :     0.008837
      f-1     :     0.007055
      f+2     :     0.009458
      f-2     :     0.005120
      f+3     :     0.009700
      f-3     :     0.005426
 46 C s       :     2.779690  s :     2.779690
      pz      :     0.982949  p :     3.029581
      px      :     1.023539
      py      :     1.023093
      dz2     :     0.086698  d :     0.396153
      dxz     :     0.100900
      dyz     :     0.049224
      dx2y2   :     0.089545
      dxy     :     0.069785
      f0      :     0.006680  f :     0.044610
      f+1     :     0.007736
      f-1     :     0.006313
      f+2     :     0.004761
      f-2     :     0.006431
      f+3     :     0.004536
      f-3     :     0.008154
 47 C s       :     2.798017  s :     2.798017
      pz      :     0.982339  p :     3.018916
      px      :     1.008285
      py      :     1.028292
      dz2     :     0.084118  d :     0.372769
      dxz     :     0.081181
      dyz     :     0.071187
      dx2y2   :     0.049110
      dxy     :     0.087174
      f0      :     0.006629  f :     0.040424
      f+1     :     0.008212
      f-1     :     0.004714
      f+2     :     0.005925
      f-2     :     0.003976
      f+3     :     0.007093
      f-3     :     0.003875
 48 C s       :     2.775186  s :     2.775186
      pz      :     1.000774  p :     3.021944
      px      :     1.001006
      py      :     1.020164
      dz2     :     0.076467  d :     0.432649
      dxz     :     0.105544
      dyz     :     0.101348
      dx2y2   :     0.081421
      dxy     :     0.067870
      f0      :     0.009273  f :     0.048370
      f+1     :     0.008311
      f-1     :     0.004940
      f+2     :     0.006194
      f-2     :     0.008602
      f+3     :     0.004999
      f-3     :     0.006051
 49 C s       :     2.752630  s :     2.752630
      pz      :     1.004983  p :     3.023517
      px      :     0.997992
      py      :     1.020543
      dz2     :     0.114271  d :     0.447467
      dxz     :     0.091482
      dyz     :     0.093770
      dx2y2   :     0.101184
      dxy     :     0.046759
      f0      :     0.010305  f :     0.052046
      f+1     :     0.008885
      f-1     :     0.006577
      f+2     :     0.009610
      f-2     :     0.007933
      f+3     :     0.002785
      f-3     :     0.005952
 50 H s       :     0.794047  s :     0.794047
      pz      :     0.013533  p :     0.060301
      px      :     0.018833
      py      :     0.027935
 51 H s       :     0.797716  s :     0.797716
      pz      :     0.031402  p :     0.069004
      px      :     0.015107
      py      :     0.022495
 52 H s       :     0.807409  s :     0.807409
      pz      :     0.025200  p :     0.075796
      px      :     0.029396
      py      :     0.021201
 53 H s       :     0.802510  s :     0.802510
      pz      :     0.013607  p :     0.061712
      px      :     0.013348
      py      :     0.034758
 54 H s       :     0.798674  s :     0.798674
      pz      :     0.014087  p :     0.063365
      px      :     0.020798
      py      :     0.028480
 55 H s       :     0.808453  s :     0.808453
      pz      :     0.028277  p :     0.072037
      px      :     0.018780
      py      :     0.024980
 56 H s       :     0.802043  s :     0.802043
      pz      :     0.017306  p :     0.062825
      px      :     0.013400
      py      :     0.032118
 57 H s       :     0.805105  s :     0.805105
      pz      :     0.024258  p :     0.062075
      px      :     0.017670
      py      :     0.020148
 58 H s       :     0.797172  s :     0.797172
      pz      :     0.020575  p :     0.074480
      px      :     0.017781
      py      :     0.036125
 59 H s       :     0.801214  s :     0.801214
      pz      :     0.014289  p :     0.064785
      px      :     0.033472
      py      :     0.017025
 60 C s       :     2.780505  s :     2.780505
      pz      :     1.018379  p :     3.031442
      px      :     0.991864
      py      :     1.021200
      dz2     :     0.082018  d :     0.401137
      dxz     :     0.089139
      dyz     :     0.059962
      dx2y2   :     0.077416
      dxy     :     0.092601
      f0      :     0.004545  f :     0.043918
      f+1     :     0.006656
      f-1     :     0.006567
      f+2     :     0.007805
      f-2     :     0.005850
      f+3     :     0.006910
      f-3     :     0.005585
 61 C s       :     2.769532  s :     2.769532
      pz      :     1.004458  p :     3.024270
      px      :     1.004323
      py      :     1.015489
      dz2     :     0.081790  d :     0.429676
      dxz     :     0.107537
      dyz     :     0.081955
      dx2y2   :     0.054822
      dxy     :     0.103572
      f0      :     0.008270  f :     0.049074
      f+1     :     0.009244
      f-1     :     0.004507
      f+2     :     0.007212
      f-2     :     0.007375
      f+3     :     0.007176
      f-3     :     0.005290
 62 C s       :     2.761477  s :     2.761477
      pz      :     1.013071  p :     3.030103
      px      :     0.993728
      py      :     1.023305
      dz2     :     0.100731  d :     0.429337
      dxz     :     0.086720
      dyz     :     0.053414
      dx2y2   :     0.111336
      dxy     :     0.077135
      f0      :     0.004627  f :     0.048548
      f+1     :     0.007798
      f-1     :     0.006903
      f+2     :     0.006155
      f-2     :     0.008099
      f+3     :     0.005879
      f-3     :     0.009086
 63 C s       :     2.783996  s :     2.783996
      pz      :     1.016112  p :     3.029014
      px      :     0.992097
      py      :     1.020805
      dz2     :     0.064313  d :     0.392361
      dxz     :     0.093707
      dyz     :     0.074063
      dx2y2   :     0.058521
      dxy     :     0.101757
      f0      :     0.006085  f :     0.043035
      f+1     :     0.006915
      f-1     :     0.004858
      f+2     :     0.006184
      f-2     :     0.006970
      f+3     :     0.006540
      f-3     :     0.005483
 64 C s       :     2.785526  s :     2.785526
      pz      :     1.018775  p :     3.031282
      px      :     0.994200
      py      :     1.018306
      dz2     :     0.076413  d :     0.392742
      dxz     :     0.094365
      dyz     :     0.051674
      dx2y2   :     0.102327
      dxy     :     0.067962
      f0      :     0.004687  f :     0.043181
      f+1     :     0.007431
      f-1     :     0.005453
      f+2     :     0.006527
      f-2     :     0.005396
      f+3     :     0.005600
      f-3     :     0.008088
 65 H s       :     0.804939  s :     0.804939
      pz      :     0.014885  p :     0.065194
      px      :     0.018306
      py      :     0.032004
 66 H s       :     0.800501  s :     0.800501
      pz      :     0.030994  p :     0.070399
      px      :     0.018037
      py      :     0.021368
 67 H s       :     0.801226  s :     0.801226
      pz      :     0.016305  p :     0.065243
      px      :     0.021630
      py      :     0.027308
 68 H s       :     0.799044  s :     0.799044
      pz      :     0.023887  p :     0.063048
      px      :     0.020302
      py      :     0.018860
 69 H s       :     0.802367  s :     0.802367
      pz      :     0.016969  p :     0.069558
      px      :     0.015274
      py      :     0.037316
 70 H s       :     0.796740  s :     0.796740
      pz      :     0.033493  p :     0.071213
      px      :     0.016990
      py      :     0.020730
 71 H s       :     0.808898  s :     0.808898
      pz      :     0.019084  p :     0.070210
      px      :     0.026231
      py      :     0.024895
 72 H s       :     0.803656  s :     0.803656
      pz      :     0.024950  p :     0.069437
      px      :     0.020929
      py      :     0.023558
 73 H s       :     0.803053  s :     0.803053
      pz      :     0.030247  p :     0.067525
      px      :     0.020658
      py      :     0.016620
 74 H s       :     0.806725  s :     0.806725
      pz      :     0.016115  p :     0.068385
      px      :     0.015647
      py      :     0.036623
 75 C s       :     2.789466  s :     2.789466
      pz      :     0.998066  p :     3.015598
      px      :     1.010320
      py      :     1.007212
      dz2     :     0.123079  d :     0.425572
      dxz     :     0.067835
      dyz     :     0.046089
      dx2y2   :     0.075598
      dxy     :     0.112972
      f0      :     0.004942  f :     0.045015
      f+1     :     0.008132
      f-1     :     0.005139
      f+2     :     0.007168
      f-2     :     0.006408
      f+3     :     0.006595
      f-3     :     0.006631
 76 C s       :     2.783136  s :     2.783136
      pz      :     1.000257  p :     3.027642
      px      :     1.019183
      py      :     1.008201
      dz2     :     0.099123  d :     0.412276
      dxz     :     0.067356
      dyz     :     0.110980
      dx2y2   :     0.089730
      dxy     :     0.045086
      f0      :     0.007239  f :     0.044671
      f+1     :     0.009655
      f-1     :     0.008277
      f+2     :     0.004230
      f-2     :     0.005864
      f+3     :     0.005490
      f-3     :     0.003916
 77 C s       :     2.778278  s :     2.778278
      pz      :     1.002402  p :     3.027175
      px      :     1.013666
      py      :     1.011107
      dz2     :     0.084071  d :     0.423588
      dxz     :     0.106064
      dyz     :     0.086955
      dx2y2   :     0.085312
      dxy     :     0.061184
      f0      :     0.009398  f :     0.047335
      f+1     :     0.006407
      f-1     :     0.008025
      f+2     :     0.006468
      f-2     :     0.005941
      f+3     :     0.005767
      f-3     :     0.005329
 78 C s       :     2.789487  s :     2.789487
      pz      :     0.991385  p :     3.019450
      px      :     1.008639
      py      :     1.019425
      dz2     :     0.073454  d :     0.405979
      dxz     :     0.105899
      dyz     :     0.074856
      dx2y2   :     0.068302
      dxy     :     0.083468
      f0      :     0.009382  f :     0.044209
      f+1     :     0.005799
      f-1     :     0.005587
      f+2     :     0.004258
      f-2     :     0.006998
      f+3     :     0.006275
      f-3     :     0.005909
 79 C s       :     2.791110  s :     2.791110
      pz      :     0.995544  p :     3.019624
      px      :     1.010201
      py      :     1.013878
      dz2     :     0.105784  d :     0.401711
      dxz     :     0.092479
      dyz     :     0.055400
      dx2y2   :     0.055181
      dxy     :     0.092866
      f0      :     0.006182  f :     0.044778
      f+1     :     0.009968
      f-1     :     0.006296
      f+2     :     0.006404
      f-2     :     0.006740
      f+3     :     0.003954
      f-3     :     0.005235
 80 H s       :     0.804854  s :     0.804854
      pz      :     0.013564  p :     0.062364
      px      :     0.021175
      py      :     0.027624
 81 H s       :     0.804534  s :     0.804534
      pz      :     0.032691  p :     0.059918
      px      :     0.013975
      py      :     0.013252
 82 H s       :     0.802512  s :     0.802512
      pz      :     0.020283  p :     0.061955
      px      :     0.015213
      py      :     0.026459
 83 H s       :     0.804589  s :     0.804589
      pz      :     0.015013  p :     0.067547
      px      :     0.037202
      py      :     0.015332
 84 H s       :     0.804140  s :     0.804140
      pz      :     0.015268  p :     0.059600
      px      :     0.015074
      py      :     0.029258
 85 H s       :     0.802590  s :     0.802590
      pz      :     0.020489  p :     0.067506
      px      :     0.030637
      py      :     0.016381
 86 H s       :     0.804278  s :     0.804278
      pz      :     0.021839  p :     0.062551
      px      :     0.025284
      py      :     0.015428
 87 H s       :     0.795500  s :     0.795500
      pz      :     0.017588  p :     0.067541
      px      :     0.020642
      py      :     0.029311
 88 H s       :     0.800575  s :     0.800575
      pz      :     0.014200  p :     0.061353
      px      :     0.024517
      py      :     0.022636
 89 H s       :     0.799447  s :     0.799447
      pz      :     0.014662  p :     0.064853
      px      :     0.014906
      py      :     0.035285


                      *****************************
                      * 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      6.2009     6.0000    -0.2009     4.0413     3.7204     0.3209
  1 C      6.2188     6.0000    -0.2188     3.9828     3.6561     0.3267
  2 C      6.2091     6.0000    -0.2091     3.9887     3.6608     0.3279
  3 C      6.2734     6.0000    -0.2734     3.9748     3.6439     0.3309
  4 C      6.2293     6.0000    -0.2293     3.9767     3.6580     0.3188
  5 H      0.8920     1.0000     0.1080     0.9750     0.9221     0.0529
  6 H      0.8833     1.0000     0.1167     0.9807     0.9318     0.0489
  7 H      0.8962     1.0000     0.1038     0.9802     0.9277     0.0525
  8 H      0.8821     1.0000     0.1179     0.9776     0.9231     0.0545
  9 H      0.8892     1.0000     0.1108     0.9759     0.9222     0.0537
 10 H      0.8752     1.0000     0.1248     0.9872     0.9357     0.0515
 11 H      0.8855     1.0000     0.1145     0.9748     0.9225     0.0522
 12 H      0.8915     1.0000     0.1085     0.9723     0.9195     0.0528
 13 H      0.8792     1.0000     0.1208     0.9779     0.9281     0.0498
 14 H      0.8896     1.0000     0.1104     0.9697     0.9184     0.0513
 15 C      6.2526     6.0000    -0.2526     3.9906     3.6726     0.3180
 16 C      6.2325     6.0000    -0.2325     3.9857     3.6609     0.3248
 17 C      6.2278     6.0000    -0.2278     4.0096     3.6844     0.3252
 18 C      6.1909     6.0000    -0.1909     4.0046     3.6968     0.3078
 19 C      6.2041     6.0000    -0.2041     3.9899     3.6867     0.3032
 20 H      0.8849     1.0000     0.1151     0.9730     0.9222     0.0509
 21 H      0.8870     1.0000     0.1130     0.9749     0.9262     0.0487
 22 H      0.8894     1.0000     0.1106     0.9733     0.9214     0.0519
 23 H      0.8863     1.0000     0.1137     0.9781     0.9275     0.0506
 24 H      0.8992     1.0000     0.1008     0.9764     0.9201     0.0562
 25 H      0.8792     1.0000     0.1208     0.9776     0.9279     0.0498
 26 H      0.8831     1.0000     0.1169     0.9745     0.9249     0.0497
 27 H      0.8986     1.0000     0.1014     0.9769     0.9259     0.0510
 28 H      0.8955     1.0000     0.1045     0.9780     0.9277     0.0503
 29 H      0.8911     1.0000     0.1089     0.9796     0.9275     0.0522
 30 C      6.2469     6.0000    -0.2469     3.9605     3.6410     0.3195
 31 C      6.2068     6.0000    -0.2068     3.9704     3.6604     0.3100
 32 C      6.2108     6.0000    -0.2108     3.9715     3.6568     0.3147
 33 C      6.2001     6.0000    -0.2001     3.9733     3.6554     0.3179
 34 C      6.2223     6.0000    -0.2223     3.9804     3.6634     0.3170
 35 H      0.8756     1.0000     0.1244     0.9768     0.9273     0.0494
 36 H      0.9093     1.0000     0.0907     0.9927     0.9387     0.0540
 37 H      0.8952     1.0000     0.1048     0.9875     0.9398     0.0477
 38 H      0.8919     1.0000     0.1081     0.9783     0.9269     0.0514
 39 H      0.8974     1.0000     0.1026     0.9801     0.9275     0.0526
 40 H      0.8890     1.0000     0.1110     0.9796     0.9289     0.0507
 41 H      0.9008     1.0000     0.0992     0.9814     0.9287     0.0527
 42 H      0.8883     1.0000     0.1117     0.9829     0.9313     0.0516
 43 H      0.8816     1.0000     0.1184     0.9786     0.9292     0.0494
 44 H      0.8870     1.0000     0.1130     0.9828     0.9337     0.0491
 45 C      6.1508     6.0000    -0.1508     3.9574     3.6484     0.3091
 46 C      6.2742     6.0000    -0.2742     4.0113     3.6894     0.3220
 47 C      6.1972     6.0000    -0.1972     3.9881     3.6663     0.3218
 48 C      6.2596     6.0000    -0.2596     4.0058     3.6866     0.3192
 49 C      6.1596     6.0000    -0.1596     3.9590     3.6541     0.3049
 50 H      0.8969     1.0000     0.1031     0.9756     0.9225     0.0531
 51 H      0.9257     1.0000     0.0743     1.0083     0.9554     0.0529
 52 H      0.8756     1.0000     0.1244     0.9745     0.9268     0.0478
 53 H      0.8998     1.0000     0.1002     0.9773     0.9242     0.0531
 54 H      0.8937     1.0000     0.1063     0.9795     0.9266     0.0529
 55 H      0.8800     1.0000     0.1200     0.9826     0.9342     0.0484
 56 H      0.8858     1.0000     0.1142     0.9716     0.9195     0.0520
 57 H      0.8905     1.0000     0.1095     0.9737     0.9213     0.0524
 58 H      0.9305     1.0000     0.0695     1.0011     0.9491     0.0520
 59 H      0.8857     1.0000     0.1143     0.9779     0.9285     0.0493
 60 C      6.2233     6.0000    -0.2233     3.9665     3.6481     0.3184
 61 C      6.2388     6.0000    -0.2388     3.9904     3.6764     0.3140
 62 C      6.1982     6.0000    -0.1982     3.9540     3.6445     0.3095
 63 C      6.2609     6.0000    -0.2609     3.9780     3.6541     0.3238
 64 C      6.2265     6.0000    -0.2265     3.9694     3.6500     0.3195
 65 H      0.8910     1.0000     0.1090     0.9839     0.9320     0.0519
 66 H      0.8810     1.0000     0.1190     0.9755     0.9261     0.0495
 67 H      0.8845     1.0000     0.1155     0.9774     0.9272     0.0502
 68 H      0.8916     1.0000     0.1084     0.9747     0.9224     0.0524
 69 H      0.8808     1.0000     0.1192     0.9773     0.9289     0.0485
 70 H      0.8948     1.0000     0.1052     0.9777     0.9271     0.0506
 71 H      0.8798     1.0000     0.1202     0.9761     0.9275     0.0486
 72 H      0.8821     1.0000     0.1179     0.9720     0.9213     0.0507
 73 H      0.8862     1.0000     0.1138     0.9771     0.9273     0.0498
 74 H      0.8736     1.0000     0.1264     0.9720     0.9225     0.0495
 75 C      6.2456     6.0000    -0.2456     4.0145     3.6908     0.3237
 76 C      6.2434     6.0000    -0.2434     3.9982     3.6768     0.3214
 77 C      6.2394     6.0000    -0.2394     3.9863     3.6676     0.3187
 78 C      6.1721     6.0000    -0.1721     4.0014     3.6813     0.3202
 79 C      6.1849     6.0000    -0.1849     3.9924     3.6747     0.3176
 80 H      0.8814     1.0000     0.1186     0.9732     0.9215     0.0518
 81 H      0.8919     1.0000     0.1081     0.9749     0.9215     0.0534
 82 H      0.8828     1.0000     0.1172     0.9739     0.9213     0.0525
 83 H      0.8886     1.0000     0.1114     0.9756     0.9245     0.0511
 84 H      0.8887     1.0000     0.1113     0.9768     0.9238     0.0530
 85 H      0.8960     1.0000     0.1040     0.9792     0.9278     0.0515
 86 H      0.8884     1.0000     0.1116     0.9784     0.9270     0.0513
 87 H      0.9244     1.0000     0.0756     1.0063     0.9528     0.0535
 88 H      0.8838     1.0000     0.1162     0.9790     0.9281     0.0509
 89 H      0.8891     1.0000     0.1109     0.9815     0.9307     0.0508

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9277 B(  0-C ,  4-C ) :   0.9318 B(  0-C ,  5-H ) :   0.9314 
B(  0-C ,  6-H ) :   0.9376 B(  1-C ,  2-C ) :   0.9162 B(  1-C ,  7-H ) :   0.9418 
B(  1-C ,  8-H ) :   0.9248 B(  2-C ,  3-C ) :   0.9092 B(  2-C ,  9-H ) :   0.9304 
B(  2-C , 10-H ) :   0.9363 B(  3-C ,  4-C ) :   0.8876 B(  3-C , 11-H ) :   0.9418 
B(  3-C , 12-H ) :   0.9388 B(  4-C , 13-H ) :   0.9353 B(  4-C , 14-H ) :   0.9474 
B( 15-C , 16-C ) :   0.9008 B( 15-C , 19-C ) :   0.9180 B( 15-C , 20-H ) :   0.9334 
B( 15-C , 21-H ) :   0.9495 B( 16-C , 17-C ) :   0.9230 B( 16-C , 22-H ) :   0.9412 
B( 16-C , 23-H ) :   0.9387 B( 17-C , 18-C ) :   0.9259 B( 17-C , 24-H ) :   0.9275 
B( 17-C , 25-H ) :   0.9330 B( 18-C , 19-C ) :   0.9405 B( 18-C , 26-H ) :   0.9358 
B( 18-C , 27-H ) :   0.9382 B( 19-C , 28-H ) :   0.9387 B( 19-C , 29-H ) :   0.9306 
B( 30-C , 31-C ) :   0.9069 B( 30-C , 34-C ) :   0.8981 B( 30-C , 35-H ) :   0.9343 
B( 30-C , 36-H ) :   0.9492 B( 31-C , 32-C ) :   0.9132 B( 31-C , 37-H ) :   0.9494 
B( 31-C , 38-H ) :   0.9335 B( 32-C , 33-C ) :   0.9154 B( 32-C , 39-H ) :   0.9427 
B( 32-C , 40-H ) :   0.9345 B( 33-C , 34-C ) :   0.9164 B( 33-C , 41-H ) :   0.9414 
B( 33-C , 42-H ) :   0.9315 B( 34-C , 43-H ) :   0.9440 B( 34-C , 44-H ) :   0.9379 
B( 45-C , 46-C ) :   0.9221 B( 45-C , 49-C ) :   0.9084 B( 45-C , 50-H ) :   0.9279 
B( 45-C , 51-H ) :   0.9454 B( 46-C , 47-C ) :   0.9021 B( 46-C , 52-H ) :   0.9423 
B( 46-C , 53-H ) :   0.9367 B( 47-C , 48-C ) :   0.9270 B( 47-C , 54-H ) :   0.9381 
B( 47-C , 55-H ) :   0.9375 B( 48-C , 49-C ) :   0.9137 B( 48-C , 56-H ) :   0.9375 
B( 48-C , 57-H ) :   0.9338 B( 49-C , 58-H ) :   0.9569 B( 49-C , 59-H ) :   0.9327 
B( 60-C , 61-C ) :   0.9080 B( 60-C , 64-C ) :   0.9048 B( 60-C , 65-H ) :   0.9464 
B( 60-C , 66-H ) :   0.9361 B( 61-C , 62-C ) :   0.9181 B( 61-C , 67-H ) :   0.9382 
B( 61-C , 68-H ) :   0.9400 B( 62-C , 63-C ) :   0.8938 B( 62-C , 69-H ) :   0.9345 
B( 62-C , 70-H ) :   0.9533 B( 63-C , 64-C ) :   0.9045 B( 63-C , 71-H ) :   0.9347 
B( 63-C , 72-H ) :   0.9494 B( 64-C , 73-H ) :   0.9352 B( 64-C , 74-H ) :   0.9404 
B( 75-C , 76-C ) :   0.9277 B( 75-C , 79-C ) :   0.9278 B( 75-C , 80-H ) :   0.9309 
B( 75-C , 81-H ) :   0.9293 B( 76-C , 77-C ) :   0.9099 B( 76-C , 82-H ) :   0.9314 
B( 76-C , 83-H ) :   0.9424 B( 77-C , 78-C ) :   0.9194 B( 77-C , 84-H ) :   0.9273 
B( 77-C , 85-H ) :   0.9457 B( 78-C , 79-C ) :   0.9229 B( 78-C , 86-H ) :   0.9254 
B( 78-C , 87-H ) :   0.9499 B( 79-C , 88-H ) :   0.9264 B( 79-C , 89-H ) :   0.9310 



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

Total time                : 1766.951 sec
Integral trafo            :   17.625 sec (  1.0%)
FC preparation            :   39.972 sec (  2.3%)
I/O of integrals          :    0.568 sec (  0.0%)
K(i,j) Operators          :   99.992 sec (  5.7%)
T(i,j) pair energies      :    8.364 sec (  0.5%)
V-calculation             :    0.127 sec (  0.0%)
V**(-1/2)                 :    0.863 sec (  0.0%)
Gamma(ia|P)               :   91.952 sec (  5.2%)
Gamma-Trafo               :    6.770 sec (  0.4%)
D(virtual)                :    2.752 sec (  0.2%)
D(internal)               :  268.275 sec ( 15.2%)
W(virtual)                :    5.498 sec (  0.3%)
W(internal)               :  580.194 sec ( 32.8%)
L(virtual)                :   82.718 sec (  4.7%)
L(internal)               :    3.446 sec (  0.2%)
G(D)                      :   21.306 sec (  1.2%)
G(Z)                      :   22.125 sec (  1.3%)
Z-Vector Solution         :   63.041 sec (  3.6%)
3-Index Derivative        :  113.417 sec (  6.4%)
2-Index Derivative        :    1.205 sec (  0.1%)
Separable Gradient (RIJ)  :   22.981 sec (  1.3%)
Separable Gradient (COSX) :  168.072 sec (  9.5%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.274558336 Eh
---------------------------------------

The final MP2 gradient
  0:   0.00977459   0.04532755   0.01472801
  1:   0.00560648   0.01795476  -0.01584420
  2:  -0.01348000  -0.02803904   0.02262443
  3:   0.01203494  -0.01414793   0.00033785
  4:  -0.00075591   0.03857253  -0.00173053
  5:   0.01535907  -0.02068585   0.00072645
  6:  -0.00256050  -0.00640308  -0.00721851
  7:   0.00063454   0.00199477   0.00592545
  8:  -0.00384896  -0.02440765   0.01781629
  9:  -0.00931209   0.01595734  -0.02026449
 10:  -0.00211548  -0.00885978  -0.01534672
 11:  -0.00379351  -0.00034771  -0.00179339
 12:  -0.00014885  -0.00029006  -0.00953049
 13:   0.00967764  -0.02082461   0.00844002
 14:  -0.01770307   0.00291831   0.00122574
 15:   0.00369544   0.05280216  -0.00556372
 16:   0.00432137  -0.00340329  -0.01026439
 17:  -0.03836038  -0.02427428  -0.02213490
 18:   0.04101854   0.03155791  -0.02096424
 19:  -0.02815354  -0.03353722   0.03878412
 20:   0.00547453  -0.00673206  -0.00386895
 21:  -0.02091165  -0.00937067   0.00446252
 22:   0.00518293  -0.00679101   0.00264733
 23:   0.00583355   0.00291377   0.00850510
 24:   0.02177112   0.01327755   0.03463220
 25:  -0.00522144  -0.00537024  -0.00436888
 26:  -0.00571443  -0.00760366  -0.00828776
 27:   0.00734526   0.00755012   0.01147459
 28:   0.00391591  -0.01131523  -0.01408549
 29:   0.00077495   0.00154547  -0.01226756
 30:  -0.01452462  -0.00680221  -0.01477261
 31:   0.02557007   0.02823288  -0.03682880
 32:  -0.01569699   0.00134739   0.01102675
 33:  -0.00338770  -0.00093641   0.00872348
 34:   0.00397720   0.02775418   0.02679240
 35:  -0.00375330  -0.00133383  -0.00963369
 36:   0.00594978  -0.02108446   0.00685986
 37:   0.00320957  -0.02606523   0.03312890
 38:  -0.00787124  -0.00194804   0.01036426
 39:   0.00831256   0.02018875  -0.00610617
 40:  -0.00571734  -0.00772507   0.00673602
 41:  -0.00373586   0.01740494  -0.01159553
 42:  -0.00922505  -0.02055223  -0.00583442
 43:   0.00624399  -0.01389510  -0.00442299
 44:   0.00957280   0.00558744  -0.01440922
 45:  -0.03367108   0.03139305  -0.00309866
 46:  -0.01032602   0.03539993   0.07009543
 47:  -0.00903600  -0.03003296  -0.03952357
 48:   0.00406665   0.00506277   0.03435423
 49:  -0.00405760   0.00045301  -0.00282612
 50:   0.01494581  -0.01007837  -0.01210818
 51:  -0.00181886   0.00077265  -0.01480332
 52:   0.02329123  -0.02106080  -0.01912133
 53:  -0.00386140  -0.01297414   0.00086294
 54:  -0.00090656   0.01185178   0.01199820
 55:   0.01689734   0.01472031   0.00900910
 56:   0.00390327   0.00517076  -0.01109221
 57:   0.01312311   0.00658651  -0.01120419
 58:  -0.01040433  -0.03820879  -0.01040612
 59:  -0.00095254   0.00104066  -0.00041426
 60:   0.00971552   0.00419084   0.01528377
 61:   0.01807858   0.00812167   0.00934997
 62:  -0.05814575   0.00317895   0.00630259
 63:   0.01580846   0.03613725  -0.01359709
 64:   0.01906068  -0.02244455  -0.00744344
 65:  -0.00429380   0.00056446   0.00571426
 66:  -0.01128471  -0.00828176  -0.02072285
 67:  -0.00087954   0.00089693  -0.00749590
 68:  -0.00092445   0.00480306  -0.01261850
 69:   0.00674400  -0.01870642  -0.00464567
 70:   0.01041741   0.00700206   0.02258639
 71:   0.00172290  -0.01920999  -0.00877169
 72:  -0.00029711   0.00018523   0.01650891
 73:   0.00053647   0.00228986  -0.00890871
 74:  -0.00682355   0.00178346   0.00804115
 75:  -0.00921487  -0.01941652   0.04014337
 76:   0.00035813  -0.00189695   0.02327248
 77:   0.01523918  -0.02638800  -0.00863675
 78:   0.02390189  -0.00846251   0.00686591
 79:  -0.02306803   0.00649824  -0.02277268
 80:   0.01151698  -0.00793968  -0.01099909
 81:  -0.00616584   0.00336137  -0.01681391
 82:   0.00989313   0.00680859  -0.02123898
 83:  -0.00734120   0.01092396   0.00473127
 84:  -0.00582358   0.01607879   0.01399020
 85:  -0.00604137   0.00140237  -0.00623747
 86:  -0.01129254   0.00987965   0.00148670
 87:   0.01082945   0.00323339   0.00050339
 88:  -0.01303793   0.01200896  -0.00237982
 89:   0.01097692  -0.00698993  -0.00217627

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.267357
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1571.1 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.274558335677
-------------------------   --------------------


                            ***************************************
                            *     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  = (31.968531, 36.147127 25.053917)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.96228       0.21579       0.78246
Nuclear contribution   :      1.01221      -0.14460      -0.79531
                        -----------------------------------------
Total Dipole Moment    :      0.04992       0.07119      -0.01284
                        -----------------------------------------
Magnitude (a.u.)       :      0.08789
Magnitude (Debye)      :      0.22341



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003018     0.002007     0.001404 
Rotational constants in MHz :    90.478158    60.154185    42.080745 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.083270     0.027468     0.006072 
x,y,z [Debye]:     0.211656     0.069817     0.015433 

 

                         *** 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  = (31.968531, 36.147127 25.053917)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.96057       0.21517       0.78095
Nuclear contribution   :      1.01221      -0.14460      -0.79531
                        -----------------------------------------
Total Dipole Moment    :      0.05164       0.07057      -0.01436
                        -----------------------------------------
Magnitude (a.u.)       :      0.08862
Magnitude (Debye)      :      0.22525



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003018     0.002007     0.001404 
Rotational constants in MHz :    90.478158    60.154185    42.080745 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.084554     0.026120     0.004608 
x,y,z [Debye]:     0.214920     0.066393     0.011713 

 

                           *** 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  = (31.968531, 36.147127 25.053917)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.95479       0.18261       0.76397
Nuclear contribution   :      1.01221      -0.14460      -0.79531
                        -----------------------------------------
Total Dipole Moment    :      0.05742       0.03801      -0.03134
                        -----------------------------------------
Magnitude (a.u.)       :      0.07565
Magnitude (Debye)      :      0.19229



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003018     0.002007     0.001404 
Rotational constants in MHz :    90.478158    60.154185    42.080745 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.073727    -0.002284    -0.016799 
x,y,z [Debye]:     0.187399    -0.005804    -0.042700 

 

Timings for individual modules:

Sum of individual times         ...     2009.789 sec (=  33.496 min)
GTO integral calculation        ...        8.702 sec (=   0.145 min)   0.4 %
SCF iterations                  ...      230.269 sec (=   3.838 min)  11.5 %
MP2 module                      ...     1770.819 sec (=  29.514 min)  88.1 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 36 seconds 375 msec
