
                                 *****************
                                 * 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-SVP
   F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).

The basis set includes element-specific modifications.

Your calculation utilizes the basis: aug-cc-pVTZ 
    H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              R. A. Kendall, T. H. Dunning, Jr., R. J. Harrison, J. Chem. Phys. 96, 6796 (1992)
         He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994)
  Li-Be, Na : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011)
         Mg : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
              B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011)
      Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993)
      Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005)
              N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006)
      Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999)
     Ag, Au : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
              K. A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005)

Your calculation utilizes the basis: cc-pVTZ 
       H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989)
            He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994)
  Li-Be, Na-Mg : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011)
         Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993)
            Ca : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
                 J. Koput, K. A. Peterson, J. Phys. Chem. 106, 9595 (2002)
         Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005)
                 N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006)
         Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999)
             Y : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 K. A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124101 (2007)
        Ag, Au : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
                 K. A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005)

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

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

WARNING: The globally-selected AuxJ basis set is optimized for use with ECPs
         Make sure a suitable alternative is explicitly given all heavy elements (Z>36)

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final013.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  11.79  10.27  12.37  #1
| 28>   H  11.56  10.99  13.2  #2
| 29>   H  12.81  10.11  12.18  #3
| 30>   C  10.94  10.79  11.12  #4
| 31>   H  10.98  9.91  10.43  #5
| 32>   H  9.95  10.84  11.42  #6
| 33>   C  11.44  12.11  10.51  #7
| 34>   H  12.38  11.93  10.14  #8
| 35>   H  11.68  12.87  11.19  #9
| 36>   C  10.69  12.62  9.25  #10
| 37>   H  10.3  11.77  8.67  #11
| 38>   H  11.25  13.32  8.64  #12
| 39>   O  9.48  13.34  9.73  #13
| 40>   H  9.03  13.57  8.92  #14
| 41>   O  11.35  9.02  12.95  #15
| 42>   H  11.29  8.27  12.32  #16
| 43>   O  13.12  11.88  15.79  #17
| 44>   H  12.83  12.58  15.18  #18
| 45>   H  12.39  11.79  16.43  #19
| 46>   O  14.81  11.67  11.17  #20
| 47>   H  14.76  11.78  10.24  #21
| 48>   H  14.43  12.54  11.51  #22
| 49>   O  14.27  14.42  10.68  #23
| 50>   H  14.97  14.6  10.05  #24
| 51>   H  13.43  14.64  10.27  #25
| 52>   O  7.98  11.16  7.25  #26
| 53>   H  8.41  10.32  7.49  #27
| 54>   H  7.3  11.31  7.91  #28
| 55>   O  9.66  7.75  10.63  #29
| 56>   H  8.99  7.61  11.32  #30
| 57>   H  10.14  6.98  10.78  #31
| 58>   O  7.32  10.45  13.02  #32
| 59>   H  7.37  10.55  13.99  #33
| 60>   H  7.66  9.6  12.8  #34
| 61>   O  12.14  16.21  9.58  #35
| 62>   H  11.24  16.25  9.33  #36
| 63>   H  12.05  16.57  10.53  #37
| 64>   O  11.88  6.18  11.6  #38
| 65>   H  11.86  5.61  10.85  #39
| 66>   H  12.76  6.51  11.69  #40
| 67>   O  9.99  16.04  8.05  #41
| 68>   H  9.21  15.85  8.58  #42
| 69>   H  9.66  15.89  7.12  #43
| 70>   O  8.96  8.35  8.06  #44
| 71>   H  9.27  8.2  8.98  #45
| 72>   H  8.15  7.8  8  #46
| 73>   O  15.65  12.95  17.05  #47
| 74>   H  16.2  13.33  16.35  #48
| 75>   H  14.76  12.82  16.67  #49
| 76>   O  12.14  13.45  6.38  #50
| 77>   H  11.54  13.56  5.64  #51
| 78>   H  12.47  14.37  6.55  #52
| 79>   O  8.13  12.96  11.99  #53
| 80>   H  7.89  12.03  12.04  #54
| 81>   H  8.47  13.15  11.06  #55
| 82>   O  7.29  15.8  9.26  #56
| 83>   H  6.9  16.59  9.71  #57
| 84>   H  6.69  15.68  8.52  #58
| 85>   O  4.53  11.11  12.36  #59
| 86>   H  3.9  10.93  11.64  #60
| 87>   H  5.39  10.88  12.2  #61
| 88>   O  10.49  5.4  13.65  #62
| 89>   H  11.19  5.65  12.97  #63
| 90>   H  10.02  4.58  13.55  #64
| 91>   O  16.48  15.96  12.38  #65
| 92>   H  17.28  15.93  11.83  #66
| 93>   H  15.72  15.65  11.88  #67
| 94>   O  9.53  9.23  15.04  #68
| 95>   H  9.92  9.32  14.13  #69
| 96>   H  8.77  9.82  14.97  #70
| 97>   O  14.46  7.33  11.26  #71
| 98>   H  14.76  8.06  11.87  #72
| 99>   H  14.46  7.67  10.31  #73
|100>   O  17.65  11.56  11.08  #74
|101>   H  16.69  11.51  11.23  #75
|102>   H  17.66  11.77  10.19  #76
|103>   O  16.1  15.58  8.68  #77
|104>   H  16.94  15.88  9.03  #78
|105>   H  16.2  15.03  7.85  #79
|106>   O  15.12  9.45  12.72  #80
|107>   H  14.97  10.31  12.24  #81
|108>   H  14.68  9.42  13.56  #82
|109>   O  6.56  11.02  9.6  #83
|110>   H  5.92  10.23  9.58  #84
|111>   H  7.28  10.64  10.06  #85
|112>   O  12.2  10.94  7.04  #86
|113>   H  12.07  11.89  6.84  #87
|114>   H  12.96  11.07  7.68  #88
|115>   O  12.19  14.62  15.2  #89
|116>   H  11.85  14.83  14.28  #90
|117>   H  12.88  15.28  15.28  #91
|118>   O  14.93  11.73  8.47  #92
|119>   H  15.04  12.29  7.7  #93
|120>   H  15.25  10.92  8.14  #94
|121>   O  5.39  9.96  6.48  #95
|122>   H  5.18  10.09  5.48  #96
|123>   H  6.29  10.27  6.66  #97
|124>   O  7.79  7.73  12.75  #98
|125>   H  7.87  7.45  13.67  #99
|126>   H  6.83  7.9  12.77  #100
|127>   O  6.51  12.93  5.72  #101
|128>   H  6.88  13.08  4.84  #102
|129>   H  7.33  12.68  6.17  #103
|130>   O  13.47  8.79  15.23  #104
|131>   H  12.67  8.43  14.84  #105
|132>   H  13.19  9.63  15.53  #106
|133>   O  8.68  11.04  3.93  #107
|134>   H  8.12  11.03  4.73  #108
|135>   H  9.12  10.18  3.93  #109
|136>   O  7.45  10.98  15.6  #110
|137>   H  6.63  10.87  16.14  #111
|138>   H  7.92  11.68  16.12  #112
|139>   O  12.97  15.83  6.92  #113
|140>   H  12.65  15.85  7.85  #114
|141>   H  13.83  16.21  6.86  #115
|142>   O  10.33  11.12  16.97  #116
|143>   H  10.32  10.31  16.47  #117
|144>   H  10.16  11.88  16.37  #118
|145>   Q  0.6645  17.03$  3.11$  14.08$
|146>   Q  0.6645  17.13$  4.27$  15.13$
|147>   Q  -1.3290  17.37$  3.58$  14.68$
|148>   Q  0.6645  6.63$  5.85$  14.71$
|149>   Q  0.6645  6.13$  6.67$  15.84$
|150>   Q  -1.3290  6.73$  6.31$  15.38$
|151>   Q  0.6645  10.77$  15.92$  18.01$
|152>   Q  0.6645  11.34$  14.92$  16.94$
|153>   Q  -1.3290  10.82$  15.2$  17.55$
|154>   Q  0.6645  6.27$  13.57$  2.4$
|155>   Q  0.6645  7.26$  14.71$  2.24$
|156>   Q  -1.3290  6.89$  14.05$  2.66$
|157>   Q  0.6645  16.32$  17.84$  2.52$
|158>   Q  0.6645  15.82$  17.32$  3.89$
|159>   Q  -1.3290  16.38$  17.64$  3.35$
|160>   Q  0.6645  20.42$  15.41$  8.62$
|161>   Q  0.6645  21.38$  14.28$  8.38$
|162>   Q  -1.3290  20.65$  14.7$  8.26$
|163>   Q  0.6645  10.69$  2.09$  9.96$
|164>   Q  0.6645  11.45$  0.6$  9.78$
|165>   Q  -1.3290  11.07$  1.29$  10.17$
|166>   Q  0.6645  10.87$  17.14$  19.81$
|167>   Q  0.6645  10.38$  18.11$  18.67$
|168>   Q  -1.3290  10.89$  17.54$  19.04$
|169>   Q  0.6645  5.76$  18.47$  4.94$
|170>   Q  0.6645  6.77$  18.61$  6.22$
|171>   Q  -1.3290  6.03$  18.46$  5.82$
|172>   Q  0.6645  9.25$  2.06$  12.94$
|173>   Q  0.6645  8.73$  2.56$  14.32$
|174>   Q  -1.3290  8.87$  2.61$  13.47$
|175>   Q  0.6645  7.01$  21.41$  7.4$
|176>   Q  0.6645  6.74$  21.75$  8.84$
|177>   Q  -1.3290  6.54$  21.71$  8.03$
|178>   Q  0.6645  15.9$  2.78$  18.35$
|179>   Q  0.6645  14.49$  2.78$  18.08$
|180>   Q  -1.3290  15.26$  2.98$  17.88$
|181>   Q  0.6645  5.45$  18.57$  12.16$
|182>   Q  0.6645  5.77$  19.69$  13.15$
|183>   Q  -1.3290  5.61$  19.36$  12.38$
|184>   Q  0.6645  5.97$  19$  9.2$
|185>   Q  0.6645  6.73$  19.03$  10.57$
|186>   Q  -1.3290  6.65$  18.88$  9.72$
|187>   Q  0.6645  12.11$  13.64$  20.22$
|188>   Q  0.6645  11.08$  13.99$  19.01$
|189>   Q  -1.3290  11.44$  13.53$  19.66$
|190>   Q  0.6645  8.04$  5.32$  6.95$
|191>   Q  0.6645  9.5$  5.66$  7.14$
|192>   Q  -1.3290  8.79$  5.3$  7.36$
|193>   Q  0.6645  5.23$  15.06$  6.23$
|194>   Q  0.6645  5.56$  16.64$  6.66$
|195>   Q  -1.3290  5.67$  15.72$  6.6$
|196>   Q  0.6645  15.86$  15.6$  15.69$
|197>   Q  0.6645  16.74$  15.19$  14.45$
|198>   Q  -1.3290  16.54$  15.3$  15.28$
|199>   Q  0.6645  2.85$  13.22$  3.67$
|200>   Q  0.6645  2.47$  12.71$  2.34$
|201>   Q  -1.3290  2.94$  12.76$  3.01$
|202>   Q  0.6645  10.36$  17.04$  16$
|203>   Q  0.6645  10.71$  18.5$  16.33$
|204>   Q  -1.3290  10.59$  17.84$  15.82$
|205>   Q  0.6645  4.85$  19.22$  7.36$
|206>   Q  0.6645  4.18$  20.28$  8.34$
|207>   Q  -1.3290  4.51$  19.52$  8.09$
|208>   Q  0.6645  17.26$  8.87$  13.77$
|209>   Q  0.6645  18.1$  8.56$  14.93$
|210>   Q  -1.3290  17.98$  8.73$  14.08$
|211>   Q  0.6645  13.98$  14.29$  21.97$
|212>   Q  0.6645  14.41$  15.54$  21.04$
|213>   Q  -1.3290  13.88$  15$  21.5$
|214>   Q  0.6645  12.73$  19.87$  14.46$
|215>   Q  0.6645  12.15$  18.53$  14.67$
|216>   Q  -1.3290  12.72$  19.05$  14.35$
|217>   Q  0.6645  5.21$  14.44$  19.05$
|218>   Q  0.6645  5.14$  13.25$  18.06$
|219>   Q  -1.3290  5.42$  13.67$  18.75$
|220>   Q  0.6645  3.66$  18.13$  14.88$
|221>   Q  0.6645  5.13$  18.12$  15.25$
|222>   Q  -1.3290  4.32$  18.07$  15.39$
|223>   Q  0.6645  16.16$  8.77$  9.04$
|224>   Q  0.6645  15.74$  7.5$  8.23$
|225>   Q  -1.3290  15.64$  8.34$  8.5$
|226>   Q  0.6645  2$  16.65$  6.68$
|227>   Q  0.6645  3.05$  17.53$  6.05$
|228>   Q  -1.3290  2.8$  16.82$  6.38$
|229>   Q  0.6645  3.72$  9.29$  9.61$
|230>   Q  0.6645  4.82$  8.25$  9.48$
|231>   Q  -1.3290  4.49$  8.98$  9.71$
|232>   Q  0.6645  6.59$  16.55$  1.04$
|233>   Q  0.6645  5.29$  16.66$  1.78$
|234>   Q  -1.3290  6.02$  16.97$  1.48$
|235>   Q  0.6645  3.29$  5.83$  8.99$
|236>   Q  0.6645  2.22$  6.37$  8$
|237>   Q  -1.3290  2.99$  6.1$  8.25$
|238>   Q  0.6645  19.95$  5.75$  14.15$
|239>   Q  0.6645  18.87$  4.65$  13.99$
|240>   Q  -1.3290  19.45$  5.22$  13.71$
|241>   Q  0.6645  12.74$  2.56$  11.81$
|242>   Q  0.6645  12.05$  3.82$  12.27$
|243>   Q  -1.3290  12.67$  3.28$  12.23$
|244>   Q  0.6645  14.58$  12.24$  4.86$
|245>   Q  0.6645  13.71$  13.18$  5.79$
|246>   Q  -1.3290  14.43$  12.74$  5.52$
|247>   Q  0.6645  10.38$  8.42$  7.12$
|248>   Q  0.6645  11.67$  9.13$  6.87$
|249>   Q  -1.3290  11.1$  8.5$  6.77$
|250>   Q  0.6645  8.9$  22.02$  6.52$
|251>   Q  0.6645  8.84$  20.53$  6.47$
|252>   Q  -1.3290  8.59$  21.28$  6.23$
|253>   Q  0.6645  11.65$  15.62$  0.52$
|254>   Q  0.6645  10.25$  16.31$  0.59$
|255>   Q  -1.3290  11.08$  16.25$  0.38$
|256>   Q  0.6645  10.87$  0.71$  6.95$
|257>   Q  0.6645  10.28$  2.13$  6.75$
|258>   Q  -1.3290  10.44$  1.37$  7.15$
|259>   Q  0.6645  4.31$  7.8$  13.1$
|260>   Q  0.6645  4.79$  8.47$  11.81$
|261>   Q  -1.3290  4.86$  7.99$  12.48$
|262>   Q  0.6645  14.15$  7.18$  14.97$
|263>   Q  0.6645  14.77$  6.2$  13.85$
|264>   Q  -1.3290  14.51$  6.46$  14.64$
|265>   Q  0.6645  12.99$  18.25$  2.44$
|266>   Q  0.6645  12.26$  19.59$  2.35$
|267>   Q  -1.3290  12.52$  18.87$  2.72$
|268>   Q  0.6645  18.79$  8.01$  7.51$
|269>   Q  0.6645  17.89$  6.93$  6.87$
|270>   Q  -1.3290  18.62$  7.37$  6.97$
|271>   Q  0.6645  2.32$  14.54$  12.17$
|272>   Q  0.6645  2.24$  15.66$  13.1$
|273>   Q  -1.3290  2.23$  14.86$  12.92$
|274>   Q  0.6645  14.68$  19.33$  11.13$
|275>   Q  0.6645  14.51$  19.38$  12.62$
|276>   Q  -1.3290  14.68$  19.71$  11.85$
|277>   Q  0.6645  15.95$  5.95$  16.11$
|278>   Q  0.6645  15.94$  4.67$  16.96$
|279>   Q  -1.3290  16.3$  5.35$  16.6$
|280>   Q  0.6645  5.13$  10.59$  17.53$
|281>   Q  0.6645  5.3$  9.17$  17.21$
|282>   Q  -1.3290  5.58$  9.89$  17.47$
|283>   Q  0.6645  15.35$  6.5$  19.09$
|284>   Q  0.6645  16.17$  5.22$  19.51$
|285>   Q  -1.3290  15.61$  5.86$  19.6$
|286>   Q  0.6645  3.08$  12.15$  17.28$
|287>   Q  0.6645  4.1$  11.96$  16.16$
|288>   Q  -1.3290  3.83$  11.9$  16.95$
|289>   Q  0.6645  8.01$  8.85$  20.29$
|290>   Q  0.6645  6.98$  9.22$  19.04$
|291>   Q  -1.3290  7.32$  8.8$  19.76$
|292>   Q  0.6645  9.62$  2.89$  19.76$
|293>   Q  0.6645  8.88$  3.67$  18.78$
|294>   Q  -1.3290  8.93$  3.19$  19.43$
|295>   Q  0.6645  20.73$  10.65$  9.5$
|296>   Q  0.6645  19.89$  11.3$  8.47$
|297>   Q  -1.3290  20.37$  10.69$  8.78$
|298>   Q  0.6645  14.26$  4.44$  12.31$
|299>   Q  0.6645  14.86$  5.72$  11.59$
|300>   Q  -1.3290  14.81$  5.05$  12.14$
|301>   Q  0.6645  1.68$  8.07$  10.57$
|302>   Q  0.6645  1.5$  6.83$  11.53$
|303>   Q  -1.3290  1.62$  7.25$  10.76$
|304>   Q  0.6645  14.41$  9.82$  21.23$
|305>   Q  0.6645  14.5$  9.36$  19.73$
|306>   Q  -1.3290  14.38$  9.87$  20.37$
|307>   Q  0.6645  4.06$  12.26$  13.64$
|308>   Q  0.6645  3.38$  13.62$  14.16$
|309>   Q  -1.3290  3.95$  12.94$  14.18$
|310>   Q  0.6645  10.9$  13.87$  2.79$
|311>   Q  0.6645  10.42$  13.94$  1.4$
|312>   Q  -1.3290  11.02$  13.96$  1.95$
|313>   Q  0.6645  9.31$  18.04$  2.74$
|314>   Q  0.6645  8.83$  16.64$  2.39$
|315>   Q  -1.3290  9.21$  17.18$  2.86$
|316>   Q  0.6645  4.7$  12.46$  1.65$
|317>   Q  0.6645  5.73$  12.62$  0.52$
|318>   Q  -1.3290  5.2$  12.89$  1.12$
|319>   Q  0.6645  13.74$  19.46$  8.67$
|320>   Q  0.6645  13.3$  18.15$  9.16$
|321>   Q  -1.3290  13.41$  18.95$  9.23$
|322>   Q  0.6645  8.76$  3.17$  8.57$
|323>   Q  0.6645  8.32$  3.6$  9.9$
|324>   Q  -1.3290  8.79$  3.18$  9.4$
|325>   Q  0.6645  14.54$  6.31$  4.29$
|326>   Q  0.6645  13.1$  5.84$  4.91$
|327>   Q  -1.3290  13.69$  6.06$  4.32$
|328>   Q  0.6645  -0.1$  9.25$  12.48$
|329>   Q  0.6645  0.14$  10.63$  13.19$
|330>   Q  -1.3290  0.35$  9.84$  12.93$
|331>   Q  0.6645  1.27$  13.35$  9.72$
|332>   Q  0.6645  1.48$  12.39$  8.49$
|333>   Q  -1.3290  1.04$  12.84$  9.07$
|334>   Q  0.6645  5.89$  3.23$  16.84$
|335>   Q  0.6645  6.81$  4.56$  16.76$
|336>   Q  -1.3290  6.08$  4.07$  16.8$
|337>   Q  0.6645  4.08$  9.43$  3.69$
|338>   Q  0.6645  4.17$  10.93$  3.51$
|339>   Q  -1.3290  4.47$  10.19$  3.72$
|340>   Q  0.6645  5.33$  15.87$  11.96$
|341>   Q  0.6645  4.75$  16.78$  10.8$
|342>   Q  -1.3290  5.2$  16.59$  11.5$
|343>   Q  0.6645  19.21$  16.47$  10.22$
|344>   Q  0.6645  18.38$  17.65$  9.97$
|345>   Q  -1.3290  18.49$  16.86$  10.1$
|346>   Q  0.6645  12.68$  22.14$  5.9$
|347>   Q  0.6645  12.43$  20.65$  6.18$
|348>   Q  -1.3290  12.21$  21.45$  6.13$
|349>   Q  0.6645  2.75$  13.55$  5.79$
|350>   Q  0.6645  1.62$  14.49$  5.46$
|351>   Q  -1.3290  2.14$  13.85$  5.33$
|352>   Q  0.6645  11.79$  10.51$  19.77$
|353>   Q  0.6645  10.69$  10.61$  18.8$
|354>   Q  -1.3290  11.14$  10.2$  19.36$
|355>   Q  0.6645  11.71$  18.07$  12.69$
|356>   Q  0.6645  10.47$  17.53$  12.25$
|357>   Q  -1.3290  11.27$  17.5$  12.34$
|358>   Q  0.6645  14.64$  19.93$  6.09$
|359>   Q  0.6645  15.54$  20.7$  6.87$
|360>   Q  -1.3290  15.01$  20.09$  6.79$
|361>   Q  0.6645  13.85$  17.01$  16.89$
|362>   Q  0.6645  14.45$  17.41$  15.59$
|363>   Q  -1.3290  14.17$  16.86$  16.14$
|364>   Q  0.6645  15.19$  9.73$  1.84$
|365>   Q  0.6645  15.61$  8.63$  0.84$
|366>   Q  -1.3290  15.1$  9.19$  1.2$
|367>   Q  0.6645  9.81$  13.02$  20.79$
|368>   Q  0.6645  8.67$  12.61$  21.61$
|369>   Q  -1.3290  9.3$  13.09$  21.45$
|370>   Q  0.6645  19.19$  10.34$  13.49$
|371>   Q  0.6645  19.03$  11.12$  12.38$
|372>   Q  -1.3290  19.38$  10.97$  13.07$
|373>   Q  0.6645  4.42$  13.63$  7.52$
|374>   Q  0.6645  4.82$  12.61$  6.46$
|375>   Q  -1.3290  4.26$  13.06$  6.94$
|376>   Q  0.6645  18.85$  14.72$  3.96$
|377>   Q  0.6645  18.44$  16.13$  3.88$
|378>   Q  -1.3290  18.27$  15.31$  4.01$
|379>   Q  0.6645  5.38$  12.71$  9.94$
|380>   Q  0.6645  5.76$  14.2$  9.97$
|381>   Q  -1.3290  5.24$  13.54$  9.95$
|382>   Q  0.6645  19.06$  12.72$  14.62$
|383>   Q  0.6645  19.55$  13.96$  15.31$
|384>   Q  -1.3290  19.26$  13.53$  14.67$
|385>   Q  0.6645  17.58$  10.97$  18.54$
|386>   Q  0.6645  16.64$  11.65$  17.53$
|387>   Q  -1.3290  17.16$  11.06$  17.83$
|388>   Q  0.6645  5.67$  4.42$  10.39$
|389>   Q  0.6645  6.39$  4.05$  9.12$
|390>   Q  -1.3290  6.33$  4.4$  9.91$
|391>   Q  0.6645  7.11$  5.56$  4.27$
|392>   Q  0.6645  6.28$  6.3$  5.18$
|393>   Q  -1.3290  6.85$  5.74$  5.01$
|394>   Q  0.6645  12.9$  22.27$  14.43$
|395>   Q  0.6645  11.59$  21.8$  14.02$
|396>   Q  -1.3290  12.29$  21.72$  14.42$
|397>   Q  0.6645  9.14$  18.75$  15.01$
|398>   Q  0.6645  7.73$  18.48$  15.56$
|399>   Q  -1.3290  8.29$  18.72$  14.96$
|400>   Q  0.6645  7.01$  5.73$  12.67$
|401>   Q  0.6645  7.19$  4.31$  13.02$
|402>   Q  -1.3290  6.76$  5.01$  12.96$
|403>   Q  0.6645  8.06$  5.71$  18.39$
|404>   Q  0.6645  8.46$  6.18$  17$
|405>   Q  -1.3290  8.54$  5.76$  17.71$
|406>   Q  0.6645  17.41$  2.57$  8.4$
|407>   Q  0.6645  16.54$  3.21$  7.26$
|408>   Q  -1.3290  16.89$  3.16$  8.02$
|409>   Q  0.6645  3.9$  7.15$  16.38$
|410>   Q  0.6645  4.71$  6.56$  17.6$
|411>   Q  -1.3290  4.56$  7.1$  16.92$
|412>   Q  0.6645  9.6$  20.14$  11.26$
|413>   Q  0.6645  8.8$  19.24$  12.33$
|414>   Q  -1.3290  9.03$  19.95$  11.9$
|415>   Q  0.6645  17.99$  9.27$  16.87$
|416>   Q  0.6645  17.83$  7.8$  17.4$
|417>   Q  -1.3290  17.95$  8.4$  16.81$
|418>   Q  0.6645  9.72$  14.23$  4.76$
|419>   Q  0.6645  9.66$  12.79$  4.03$
|420>   Q  -1.3290  10.01$  13.51$  4.36$
|421>   Q  0.6645  15.97$  2.24$  11.66$
|422>   Q  0.6645  16.26$  3.74$  11.83$
|423>   Q  -1.3290  16.46$  2.9$  11.79$
|424>   Q  0.6645  11.91$  3.34$  18.34$
|425>   Q  0.6645  12.74$  4.05$  19.29$
|426>   Q  -1.3290  12.49$  3.41$  18.91$
|427>   Q  0.6645  8.01$  7.14$  2.36$
|428>   Q  0.6645  6.51$  6.93$  1.93$
|429>   Q  -1.3290  7.24$  6.8$  2.39$
|430>   Q  0.6645  11.73$  3.92$  16.38$
|431>   Q  0.6645  10.27$  4.49$  16.73$
|432>   Q  -1.3290  10.9$  3.91$  16.67$
|433>   Q  0.6645  11.76$  6.65$  6.63$
|434>   Q  0.6645  12.01$  5.41$  7.52$
|435>   Q  -1.3290  11.83$  5.84$  6.8$
|436>   Q  0.6645  18.55$  13.54$  11.14$
|437>   Q  0.6645  18.62$  13.83$  12.64$
|438>   Q  -1.3290  18.75$  13.98$  11.82$
|439>   Q  0.6645  17.37$  14.38$  5.67$
|440>   Q  0.6645  16.42$  13.27$  6.03$
|441>   Q  -1.3290  17.02$  13.83$  6.2$
|442>   Q  0.6645  13.34$  4.71$  15.2$
|443>   Q  0.6645  13.24$  3.46$  14.28$
|444>   Q  -1.3290  13.27$  3.9$  15.01$
|445>   Q  0.6645  15.78$  8.52$  17.31$
|446>   Q  0.6645  14.42$  8.02$  17.72$
|447>   Q  -1.3290  15.25$  8.13$  17.78$
|448>   Q  0.6645  10.57$  7.79$  15.74$
|449>   Q  0.6645  10.79$  6.35$  15.24$
|450>   Q  -1.3290  10.91$  7.01$  15.75$
|451>   Q  0.6645  16.22$  17.17$  6.37$
|452>   Q  0.6645  14.97$  18.03$  6.3$
|453>   Q  -1.3290  15.4$  17.29$  6.26$
|454>   Q  0.6645  14.37$  11.79$  19.87$
|455>   Q  0.6645  14.78$  12.58$  18.74$
|456>   Q  -1.3290  14.56$  12.49$  19.53$
|457>   Q  0.6645  9.92$  15.72$  12.74$
|458>   Q  0.6645  9.29$  14.4$  12.88$
|459>   Q  -1.3290  9.8$  14.99$  13.1$
|460>   Q  0.6645  5.66$  3.85$  6.66$
|461>   Q  0.6645  6.21$  2.5$  7.19$
|462>   Q  -1.3290  5.83$  3.28$  7.24$
|463>   Q  0.6645  14.94$  3.71$  8.96$
|464>   Q  0.6645  13.88$  2.82$  8.31$
|465>   Q  -1.3290  14.17$  3.5$  8.75$
|466>   Q  0.6645  13.77$  11.63$  1.52$
|467>   Q  0.6645  12.87$  12.84$  1.47$
|468>   Q  -1.3290  13.57$  12.4$  1.33$
|469>   Q  0.6645  6.16$  14.99$  14.58$
|470>   Q  0.6645  7.04$  14.63$  15.89$
|471>   Q  -1.3290  6.5$  15.09$  15.37$
|472>   Q  0.6645  4.1$  6.93$  7.01$
|473>   Q  0.6645  4.84$  8.23$  6.49$
|474>   Q  -1.3290  4.65$  7.4$  6.54$
|475>   Q  0.6645  17.37$  20.23$  9.85$
|476>   Q  0.6645  17.91$  19.29$  8.8$
|477>   Q  -1.3290  17.88$  19.65$  9.55$
|478>   Q  0.6645  18.25$  16.44$  15.64$
|479>   Q  0.6645  19.12$  17.44$  14.85$
|480>   Q  -1.3290  18.56$  17.22$  15.42$
|481>   Q  0.6645  2.66$  15.36$  9.95$
|482>   Q  0.6645  3.29$  14.08$  10.26$
|483>   Q  -1.3290  2.65$  14.62$  10.29$
|484>   Q  0.6645  18.39$  12.24$  5.38$
|485>   Q  0.6645  19.73$  11.61$  5.4$
|486>   Q  -1.3290  18.91$  11.61$  5.57$
|487>   Q  0.6645  8.52$  0.79$  10.16$
|488>   Q  0.6645  7.84$  -0.42$  10.74$
|489>   Q  -1.3290  7.86$  0.32$  10.35$
|490>   Q  0.6645  12.2$  6.52$  1.71$
|491>   Q  0.6645  12.01$  6.05$  0.23$
|492>   Q  -1.3290  11.78$  6.21$  1.03$
|493>   Q  0.6645  12.35$  4.11$  9.42$
|494>   Q  0.6645  10.71$  4.18$  9.18$
|495>   Q  -1.3290  11.52$  4.44$  9.36$
|496>   Q  0.6645  16.94$  13.79$  2.44$
|497>   Q  0.6645  17.02$  12.83$  1.33$
|498>   Q  -1.3290  17.01$  13.01$  2.14$
|499>   Q  0.6645  16.83$  15.23$  19.08$
|500>   Q  0.6645  15.8$  15.74$  18.22$
|501>   Q  -1.3290  16.45$  15.83$  18.66$
|502>   Q  0.6645  4.56$  3.79$  15.28$
|503>   Q  0.6645  5.04$  3.82$  13.85$
|504>   Q  -1.3290  4.45$  3.84$  14.47$
|505>   Q  0.6645  19.44$  8.16$  12.75$
|506>   Q  0.6645  19.99$  7.54$  11.67$
|507>   Q  -1.3290  20.04$  8.07$  12.26$
|508>   Q  0.6645  3.73$  16.18$  16.22$
|509>   Q  0.6645  4.3$  14.74$  15.96$
|510>   Q  -1.3290  3.71$  15.32$  16.25$
|511>   Q  0.6645  13.58$  15.94$  2.78$
|512>   Q  0.6645  13.58$  16.05$  1.27$
|513>   Q  -1.3290  13.83$  16.22$  2.07$
|514>   Q  0.6645  12.42$  7.67$  17.3$
|515>   Q  0.6645  11.85$  8.52$  18.34$
|516>   Q  -1.3290  12.42$  8.04$  18.02$
|517>   Q  0.6645  18.55$  8.15$  9.74$
|518>   Q  0.6645  19.02$  9.4$  9.17$
|519>   Q  -1.3290  18.45$  8.83$  9.27$
|520>   Q  0.6645  11.74$  9.21$  3.39$
|521>   Q  0.6645  11.12$  8.77$  4.7$
|522>   Q  -1.3290  11.12$  9.1$  3.94$
|523>   Q  0.6645  3.8$  16.44$  8.16$
|524>   Q  0.6645  3.67$  17.87$  8.8$
|525>   Q  -1.3290  3.72$  17.02$  8.81$
|526>   Q  0.6645  1.7$  10.11$  11.56$
|527>   Q  0.6645  1.76$  10.82$  10.23$
|528>   Q  -1.3290  2.05$  10.35$  10.84$
|529>   Q  0.6645  6.09$  18.1$  17.47$
|530>   Q  0.6645  6.78$  16.87$  16.76$
|531>   Q  -1.3290  6.69$  17.68$  16.97$
|532>   Q  0.6645  2.2$  6.9$  14.02$
|533>   Q  0.6645  3.52$  6.17$  14.29$
|534>   Q  -1.3290  3.01$  6.83$  14.19$
|535>   Q  0.6645  5.6$  18.68$  2.51$
|536>   Q  0.6645  5.73$  19.96$  3.33$
|537>   Q  -1.3290  5.34$  19.27$  3.04$
|538>   Q  0.6645  5.77$  7.04$  7.99$
|539>   Q  0.6645  6.68$  6.33$  8.99$
|540>   Q  -1.3290  6.25$  6.98$  8.66$
|541>   Q  0.6645  6.66$  13.94$  12.58$
|542>   Q  0.6645  5.36$  13.86$  13.24$
|543>   Q  -1.3290  6.01$  14.27$  12.95$
|544>   Q  0.6645  8.67$  1.08$  16.67$
|545>   Q  0.6645  9.99$  1.8$  16.43$
|546>   Q  -1.3290  9.46$  1.15$  16.39$
|547>   Q  0.6645  13.36$  7.76$  3.23$
|548>   Q  0.6645  13.49$  8.57$  1.94$
|549>   Q  -1.3290  13.08$  8.23$  2.58$
|550>   Q  0.6645  9.13$  13.97$  17.05$
|551>   Q  0.6645  9.04$  14.33$  15.56$
|552>   Q  -1.3290  8.78$  13.95$  16.27$
|553>   Q  0.6645  15.82$  5.39$  6.68$
|554>   Q  0.6645  16.7$  4.97$  7.88$
|555>   Q  -1.3290  16.32$  5.51$  7.34$
|556>   Q  0.6645  8.89$  16.22$  4.68$
|557>   Q  0.6645  7.75$  15.68$  5.56$
|558>   Q  -1.3290  8.55$  15.83$  5.33$
|559>   Q  0.6645  15.5$  17.84$  13.49$
|560>   Q  0.6645  16.58$  17.9$  14.64$
|561>   Q  -1.3290  15.97$  18.17$  14.15$
|562>   Q  0.6645  9.99$  7.34$  1.42$
|563>   Q  0.6645  10.07$  8.4$  2.57$
|564>   Q  -1.3290  9.71$  7.95$  1.95$
|565>   Q  0.6645  3.85$  19.63$  4.94$
|566>   Q  0.6645  2.62$  20.36$  5.26$
|567>   Q  -1.3290  3.07$  19.68$  5.22$
|568>   Q  0.6645  15.77$  10.48$  4.35$
|569>   Q  0.6645  15.72$  11.45$  3.1$
|570>   Q  -1.3290  15.48$  10.82$  3.61$
|571>   Q  0.6645  12.52$  6.76$  19.87$
|572>   Q  0.6645  13.64$  5.96$  20.46$
|573>   Q  -1.3290  12.85$  6.12$  20.32$
|574>   Q  0.6645  14.47$  20.96$  3.64$
|575>   Q  0.6645  13.68$  19.74$  3.78$
|576>   Q  -1.3290  14.28$  20.25$  4.01$
|577>   Q  0.6645  19.83$  7.44$  16.09$
|578>   Q  0.6645  21.15$  7.49$  15.41$
|579>   Q  -1.3290  20.47$  7.14$  15.65$
|580>   Q  0.6645  15.62$  15.85$  1.74$
|581>   Q  0.6645  16.89$  15.64$  2.57$
|582>   Q  -1.3290  16.4$  15.56$  1.89$
|583>   Q  0.6645  17.96$  13.03$  7.92$
|584>   Q  0.6645  19.28$  13.47$  8.57$
|585>   Q  -1.3290  18.55$  13.04$  8.51$
|586>   Q  0.6645  14.59$  0.53$  16.51$
|587>   Q  0.6645  14.96$  1.88$  16.06$
|588>   Q  -1.3290  15$  1.05$  16.01$
|589>   Q  0.6645  8.51$  17.5$  13.52$
|590>   Q  0.6645  7.94$  17$  12.16$
|591>   Q  -1.3290  8.51$  17.4$  12.65$
|592>   Q  0.6645  3.2$  11.4$  7.45$
|593>   Q  0.6645  1.75$  10.66$  7.33$
|594>   Q  -1.3290  2.48$  10.99$  7.73$
|595>   Q  0.6645  12.3$  17.65$  6.12$
|596>   Q  0.6645  12.11$  18.41$  4.8$
|597>   Q  -1.3290  12.23$  18.34$  5.64$
|598>   Q  0.6645  6.03$  1.42$  10.55$
|599>   Q  0.6645  4.67$  0.81$  10.94$
|600>   Q  -1.3290  5.22$  1.43$  10.83$
|601>   Q  0.6645  19.04$  5.78$  11.45$
|602>   Q  0.6645  19.37$  5.87$  9.92$
|603>   Q  -1.3290  19.18$  6.18$  10.71$
|604>   Q  0.6645  13.74$  -0.33$  8.29$
|605>   Q  0.6645  14.66$  0.45$  9.28$
|606>   Q  -1.3290  14.14$  0.34$  8.59$
|607>   Q  0.6645  6.77$  12.32$  20.14$
|608>   Q  0.6645  7.12$  10.86$  20.74$
|609>   Q  -1.3290  6.8$  11.67$  20.73$
|610>   Q  0.6645  10.27$  20.02$  8.91$
|611>   Q  0.6645  11.59$  19.68$  9.63$
|612>   Q  -1.3290  10.85$  20.05$  9.49$
|613>   Q  0.6645  14.53$  -0.07$  12.83$
|614>   Q  0.6645  14.93$  1.24$  13.48$
|615>   Q  -1.3290  14.64$  0.76$  12.87$
|616>   Q  0.6645  16.38$  8.01$  4.56$
|617>   Q  0.6645  16.47$  6.84$  3.49$
|618>   Q  -1.3290  16.2$  7.27$  4.21$
|619>   Q  0.6645  6.03$  1.64$  12.56$
|620>   Q  0.6645  7.35$  1.92$  13.16$
|621>   Q  -1.3290  6.57$  1.57$  13.18$
|622>   Q  0.6645  3.48$  3.75$  11.05$
|623>   Q  0.6645  3.55$  5.25$  11.63$
|624>   Q  -1.3290  3.68$  4.6$  11.06$
|625>   Q  0.6645  8.22$  16.28$  -0.42$
|626>   Q  0.6645  8.58$  14.97$  0$
|627>   Q  -1.3290  8.39$  15.73$  0.15$
|628>   Q  0.6645  17.38$  9.9$  5.57$
|629>   Q  0.6645  16.55$  9.07$  6.54$
|630>   Q  -1.3290  16.69$  9.49$  5.81$
|631>   Q  0.6645  10.05$  9.8$  21.1$
|632>   Q  0.6645  9.22$  9.36$  22.26$
|633>   Q  -1.3290  9.33$  9.64$  21.51$
|634>   Q  0.6645  5.97$  10.5$  2.75$
|635>   Q  0.6645  7.3$  11.14$  2.42$
|636>   Q  -1.3290  6.67$  10.62$  2.27$
|637>   Q  0.6645  10.05$  3.49$  4.86$
|638>   Q  0.6645  10.89$  4.48$  5.79$
|639>   Q  -1.3290  10.64$  3.71$  5.45$
|640>   Q  0.6645  5.81$  5.46$  19.84$
|641>   Q  0.6645  6.73$  6.76$  19.8$
|642>   Q  -1.3290  6.52$  5.94$  19.68$
|643>   Q  0.6645  7.93$  18.9$  8.3$
|644>   Q  0.6645  8.94$  18.16$  7.23$
|645>   Q  -1.3290  8.52$  18.81$  7.61$
|646>   Q  0.6645  10.65$  0.7$  12$
|647>   Q  0.6645  9.65$  -0.17$  12.77$
|648>   Q  -1.3290  10.22$  0.47$  12.68$
|649> *
|650> 
|651>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     11.790000   10.270000   12.370000
  H     11.560000   10.990000   13.200000
  H     12.810000   10.110000   12.180000
  C     10.940000   10.790000   11.120000
  H     10.980000    9.910000   10.430000
  H      9.950000   10.840000   11.420000
  C     11.440000   12.110000   10.510000
  H     12.380000   11.930000   10.140000
  H     11.680000   12.870000   11.190000
  C     10.690000   12.620000    9.250000
  H     10.300000   11.770000    8.670000
  H     11.250000   13.320000    8.640000
  O      9.480000   13.340000    9.730000
  H      9.030000   13.570000    8.920000
  O     11.350000    9.020000   12.950000
  H     11.290000    8.270000   12.320000
  O     13.120000   11.880000   15.790000
  H     12.830000   12.580000   15.180000
  H     12.390000   11.790000   16.430000
  O     14.810000   11.670000   11.170000
  H     14.760000   11.780000   10.240000
  H     14.430000   12.540000   11.510000
  O     14.270000   14.420000   10.680000
  H     14.970000   14.600000   10.050000
  H     13.430000   14.640000   10.270000
  O      7.980000   11.160000    7.250000
  H      8.410000   10.320000    7.490000
  H      7.300000   11.310000    7.910000
  O      9.660000    7.750000   10.630000
  H      8.990000    7.610000   11.320000
  H     10.140000    6.980000   10.780000
  O      7.320000   10.450000   13.020000
  H      7.370000   10.550000   13.990000
  H      7.660000    9.600000   12.800000
  O     12.140000   16.210000    9.580000
  H     11.240000   16.250000    9.330000
  H     12.050000   16.570000   10.530000
  O     11.880000    6.180000   11.600000
  H     11.860000    5.610000   10.850000
  H     12.760000    6.510000   11.690000
  O      9.990000   16.040000    8.050000
  H      9.210000   15.850000    8.580000
  H      9.660000   15.890000    7.120000
  O      8.960000    8.350000    8.060000
  H      9.270000    8.200000    8.980000
  H      8.150000    7.800000    8.000000
  O     15.650000   12.950000   17.050000
  H     16.200000   13.330000   16.350000
  H     14.760000   12.820000   16.670000
  O     12.140000   13.450000    6.380000
  H     11.540000   13.560000    5.640000
  H     12.470000   14.370000    6.550000
  O      8.130000   12.960000   11.990000
  H      7.890000   12.030000   12.040000
  H      8.470000   13.150000   11.060000
  O      7.290000   15.800000    9.260000
  H      6.900000   16.590000    9.710000
  H      6.690000   15.680000    8.520000
  O      4.530000   11.110000   12.360000
  H      3.900000   10.930000   11.640000
  H      5.390000   10.880000   12.200000
  O     10.490000    5.400000   13.650000
  H     11.190000    5.650000   12.970000
  H     10.020000    4.580000   13.550000
  O     16.480000   15.960000   12.380000
  H     17.280000   15.930000   11.830000
  H     15.720000   15.650000   11.880000
  O      9.530000    9.230000   15.040000
  H      9.920000    9.320000   14.130000
  H      8.770000    9.820000   14.970000
  O     14.460000    7.330000   11.260000
  H     14.760000    8.060000   11.870000
  H     14.460000    7.670000   10.310000
  O     17.650000   11.560000   11.080000
  H     16.690000   11.510000   11.230000
  H     17.660000   11.770000   10.190000
  O     16.100000   15.580000    8.680000
  H     16.940000   15.880000    9.030000
  H     16.200000   15.030000    7.850000
  O     15.120000    9.450000   12.720000
  H     14.970000   10.310000   12.240000
  H     14.680000    9.420000   13.560000
  O      6.560000   11.020000    9.600000
  H      5.920000   10.230000    9.580000
  H      7.280000   10.640000   10.060000
  O     12.200000   10.940000    7.040000
  H     12.070000   11.890000    6.840000
  H     12.960000   11.070000    7.680000
  O     12.190000   14.620000   15.200000
  H     11.850000   14.830000   14.280000
  H     12.880000   15.280000   15.280000
  O     14.930000   11.730000    8.470000
  H     15.040000   12.290000    7.700000
  H     15.250000   10.920000    8.140000
  O      5.390000    9.960000    6.480000
  H      5.180000   10.090000    5.480000
  H      6.290000   10.270000    6.660000
  O      7.790000    7.730000   12.750000
  H      7.870000    7.450000   13.670000
  H      6.830000    7.900000   12.770000
  O      6.510000   12.930000    5.720000
  H      6.880000   13.080000    4.840000
  H      7.330000   12.680000    6.170000
  O     13.470000    8.790000   15.230000
  H     12.670000    8.430000   14.840000
  H     13.190000    9.630000   15.530000
  O      8.680000   11.040000    3.930000
  H      8.120000   11.030000    4.730000
  H      9.120000   10.180000    3.930000
  O      7.450000   10.980000   15.600000
  H      6.630000   10.870000   16.140000
  H      7.920000   11.680000   16.120000
  O     12.970000   15.830000    6.920000
  H     12.650000   15.850000    7.850000
  H     13.830000   16.210000    6.860000
  O     10.330000   11.120000   16.970000
  H     10.320000   10.310000   16.470000
  H     10.160000   11.880000   16.370000
  Q     17.030000    3.110000   14.080000
  Q     17.130000    4.270000   15.130000
  Q     17.370000    3.580000   14.680000
  Q      6.630000    5.850000   14.710000
  Q      6.130000    6.670000   15.840000
  Q      6.730000    6.310000   15.380000
  Q     10.770000   15.920000   18.010000
  Q     11.340000   14.920000   16.940000
  Q     10.820000   15.200000   17.550000
  Q      6.270000   13.570000    2.400000
  Q      7.260000   14.710000    2.240000
  Q      6.890000   14.050000    2.660000
  Q     16.320000   17.840000    2.520000
  Q     15.820000   17.320000    3.890000
  Q     16.380000   17.640000    3.350000
  Q     20.420000   15.410000    8.620000
  Q     21.380000   14.280000    8.380000
  Q     20.650000   14.700000    8.260000
  Q     10.690000    2.090000    9.960000
  Q     11.450000    0.600000    9.780000
  Q     11.070000    1.290000   10.170000
  Q     10.870000   17.140000   19.810000
  Q     10.380000   18.110000   18.670000
  Q     10.890000   17.540000   19.040000
  Q      5.760000   18.470000    4.940000
  Q      6.770000   18.610000    6.220000
  Q      6.030000   18.460000    5.820000
  Q      9.250000    2.060000   12.940000
  Q      8.730000    2.560000   14.320000
  Q      8.870000    2.610000   13.470000
  Q      7.010000   21.410000    7.400000
  Q      6.740000   21.750000    8.840000
  Q      6.540000   21.710000    8.030000
  Q     15.900000    2.780000   18.350000
  Q     14.490000    2.780000   18.080000
  Q     15.260000    2.980000   17.880000
  Q      5.450000   18.570000   12.160000
  Q      5.770000   19.690000   13.150000
  Q      5.610000   19.360000   12.380000
  Q      5.970000   19.000000    9.200000
  Q      6.730000   19.030000   10.570000
  Q      6.650000   18.880000    9.720000
  Q     12.110000   13.640000   20.220000
  Q     11.080000   13.990000   19.010000
  Q     11.440000   13.530000   19.660000
  Q      8.040000    5.320000    6.950000
  Q      9.500000    5.660000    7.140000
  Q      8.790000    5.300000    7.360000
  Q      5.230000   15.060000    6.230000
  Q      5.560000   16.640000    6.660000
  Q      5.670000   15.720000    6.600000
  Q     15.860000   15.600000   15.690000
  Q     16.740000   15.190000   14.450000
  Q     16.540000   15.300000   15.280000
  Q      2.850000   13.220000    3.670000
  Q      2.470000   12.710000    2.340000
  Q      2.940000   12.760000    3.010000
  Q     10.360000   17.040000   16.000000
  Q     10.710000   18.500000   16.330000
  Q     10.590000   17.840000   15.820000
  Q      4.850000   19.220000    7.360000
  Q      4.180000   20.280000    8.340000
  Q      4.510000   19.520000    8.090000
  Q     17.260000    8.870000   13.770000
  Q     18.100000    8.560000   14.930000
  Q     17.980000    8.730000   14.080000
  Q     13.980000   14.290000   21.970000
  Q     14.410000   15.540000   21.040000
  Q     13.880000   15.000000   21.500000
  Q     12.730000   19.870000   14.460000
  Q     12.150000   18.530000   14.670000
  Q     12.720000   19.050000   14.350000
  Q      5.210000   14.440000   19.050000
  Q      5.140000   13.250000   18.060000
  Q      5.420000   13.670000   18.750000
  Q      3.660000   18.130000   14.880000
  Q      5.130000   18.120000   15.250000
  Q      4.320000   18.070000   15.390000
  Q     16.160000    8.770000    9.040000
  Q     15.740000    7.500000    8.230000
  Q     15.640000    8.340000    8.500000
  Q      2.000000   16.650000    6.680000
  Q      3.050000   17.530000    6.050000
  Q      2.800000   16.820000    6.380000
  Q      3.720000    9.290000    9.610000
  Q      4.820000    8.250000    9.480000
  Q      4.490000    8.980000    9.710000
  Q      6.590000   16.550000    1.040000
  Q      5.290000   16.660000    1.780000
  Q      6.020000   16.970000    1.480000
  Q      3.290000    5.830000    8.990000
  Q      2.220000    6.370000    8.000000
  Q      2.990000    6.100000    8.250000
  Q     19.950000    5.750000   14.150000
  Q     18.870000    4.650000   13.990000
  Q     19.450000    5.220000   13.710000
  Q     12.740000    2.560000   11.810000
  Q     12.050000    3.820000   12.270000
  Q     12.670000    3.280000   12.230000
  Q     14.580000   12.240000    4.860000
  Q     13.710000   13.180000    5.790000
  Q     14.430000   12.740000    5.520000
  Q     10.380000    8.420000    7.120000
  Q     11.670000    9.130000    6.870000
  Q     11.100000    8.500000    6.770000
  Q      8.900000   22.020000    6.520000
  Q      8.840000   20.530000    6.470000
  Q      8.590000   21.280000    6.230000
  Q     11.650000   15.620000    0.520000
  Q     10.250000   16.310000    0.590000
  Q     11.080000   16.250000    0.380000
  Q     10.870000    0.710000    6.950000
  Q     10.280000    2.130000    6.750000
  Q     10.440000    1.370000    7.150000
  Q      4.310000    7.800000   13.100000
  Q      4.790000    8.470000   11.810000
  Q      4.860000    7.990000   12.480000
  Q     14.150000    7.180000   14.970000
  Q     14.770000    6.200000   13.850000
  Q     14.510000    6.460000   14.640000
  Q     12.990000   18.250000    2.440000
  Q     12.260000   19.590000    2.350000
  Q     12.520000   18.870000    2.720000
  Q     18.790000    8.010000    7.510000
  Q     17.890000    6.930000    6.870000
  Q     18.620000    7.370000    6.970000
  Q      2.320000   14.540000   12.170000
  Q      2.240000   15.660000   13.100000
  Q      2.230000   14.860000   12.920000
  Q     14.680000   19.330000   11.130000
  Q     14.510000   19.380000   12.620000
  Q     14.680000   19.710000   11.850000
  Q     15.950000    5.950000   16.110000
  Q     15.940000    4.670000   16.960000
  Q     16.300000    5.350000   16.600000
  Q      5.130000   10.590000   17.530000
  Q      5.300000    9.170000   17.210000
  Q      5.580000    9.890000   17.470000
  Q     15.350000    6.500000   19.090000
  Q     16.170000    5.220000   19.510000
  Q     15.610000    5.860000   19.600000
  Q      3.080000   12.150000   17.280000
  Q      4.100000   11.960000   16.160000
  Q      3.830000   11.900000   16.950000
  Q      8.010000    8.850000   20.290000
  Q      6.980000    9.220000   19.040000
  Q      7.320000    8.800000   19.760000
  Q      9.620000    2.890000   19.760000
  Q      8.880000    3.670000   18.780000
  Q      8.930000    3.190000   19.430000
  Q     20.730000   10.650000    9.500000
  Q     19.890000   11.300000    8.470000
  Q     20.370000   10.690000    8.780000
  Q     14.260000    4.440000   12.310000
  Q     14.860000    5.720000   11.590000
  Q     14.810000    5.050000   12.140000
  Q      1.680000    8.070000   10.570000
  Q      1.500000    6.830000   11.530000
  Q      1.620000    7.250000   10.760000
  Q     14.410000    9.820000   21.230000
  Q     14.500000    9.360000   19.730000
  Q     14.380000    9.870000   20.370000
  Q      4.060000   12.260000   13.640000
  Q      3.380000   13.620000   14.160000
  Q      3.950000   12.940000   14.180000
  Q     10.900000   13.870000    2.790000
  Q     10.420000   13.940000    1.400000
  Q     11.020000   13.960000    1.950000
  Q      9.310000   18.040000    2.740000
  Q      8.830000   16.640000    2.390000
  Q      9.210000   17.180000    2.860000
  Q      4.700000   12.460000    1.650000
  Q      5.730000   12.620000    0.520000
  Q      5.200000   12.890000    1.120000
  Q     13.740000   19.460000    8.670000
  Q     13.300000   18.150000    9.160000
  Q     13.410000   18.950000    9.230000
  Q      8.760000    3.170000    8.570000
  Q      8.320000    3.600000    9.900000
  Q      8.790000    3.180000    9.400000
  Q     14.540000    6.310000    4.290000
  Q     13.100000    5.840000    4.910000
  Q     13.690000    6.060000    4.320000
  Q     -0.100000    9.250000   12.480000
  Q      0.140000   10.630000   13.190000
  Q      0.350000    9.840000   12.930000
  Q      1.270000   13.350000    9.720000
  Q      1.480000   12.390000    8.490000
  Q      1.040000   12.840000    9.070000
  Q      5.890000    3.230000   16.840000
  Q      6.810000    4.560000   16.760000
  Q      6.080000    4.070000   16.800000
  Q      4.080000    9.430000    3.690000
  Q      4.170000   10.930000    3.510000
  Q      4.470000   10.190000    3.720000
  Q      5.330000   15.870000   11.960000
  Q      4.750000   16.780000   10.800000
  Q      5.200000   16.590000   11.500000
  Q     19.210000   16.470000   10.220000
  Q     18.380000   17.650000    9.970000
  Q     18.490000   16.860000   10.100000
  Q     12.680000   22.140000    5.900000
  Q     12.430000   20.650000    6.180000
  Q     12.210000   21.450000    6.130000
  Q      2.750000   13.550000    5.790000
  Q      1.620000   14.490000    5.460000
  Q      2.140000   13.850000    5.330000
  Q     11.790000   10.510000   19.770000
  Q     10.690000   10.610000   18.800000
  Q     11.140000   10.200000   19.360000
  Q     11.710000   18.070000   12.690000
  Q     10.470000   17.530000   12.250000
  Q     11.270000   17.500000   12.340000
  Q     14.640000   19.930000    6.090000
  Q     15.540000   20.700000    6.870000
  Q     15.010000   20.090000    6.790000
  Q     13.850000   17.010000   16.890000
  Q     14.450000   17.410000   15.590000
  Q     14.170000   16.860000   16.140000
  Q     15.190000    9.730000    1.840000
  Q     15.610000    8.630000    0.840000
  Q     15.100000    9.190000    1.200000
  Q      9.810000   13.020000   20.790000
  Q      8.670000   12.610000   21.610000
  Q      9.300000   13.090000   21.450000
  Q     19.190000   10.340000   13.490000
  Q     19.030000   11.120000   12.380000
  Q     19.380000   10.970000   13.070000
  Q      4.420000   13.630000    7.520000
  Q      4.820000   12.610000    6.460000
  Q      4.260000   13.060000    6.940000
  Q     18.850000   14.720000    3.960000
  Q     18.440000   16.130000    3.880000
  Q     18.270000   15.310000    4.010000
  Q      5.380000   12.710000    9.940000
  Q      5.760000   14.200000    9.970000
  Q      5.240000   13.540000    9.950000
  Q     19.060000   12.720000   14.620000
  Q     19.550000   13.960000   15.310000
  Q     19.260000   13.530000   14.670000
  Q     17.580000   10.970000   18.540000
  Q     16.640000   11.650000   17.530000
  Q     17.160000   11.060000   17.830000
  Q      5.670000    4.420000   10.390000
  Q      6.390000    4.050000    9.120000
  Q      6.330000    4.400000    9.910000
  Q      7.110000    5.560000    4.270000
  Q      6.280000    6.300000    5.180000
  Q      6.850000    5.740000    5.010000
  Q     12.900000   22.270000   14.430000
  Q     11.590000   21.800000   14.020000
  Q     12.290000   21.720000   14.420000
  Q      9.140000   18.750000   15.010000
  Q      7.730000   18.480000   15.560000
  Q      8.290000   18.720000   14.960000
  Q      7.010000    5.730000   12.670000
  Q      7.190000    4.310000   13.020000
  Q      6.760000    5.010000   12.960000
  Q      8.060000    5.710000   18.390000
  Q      8.460000    6.180000   17.000000
  Q      8.540000    5.760000   17.710000
  Q     17.410000    2.570000    8.400000
  Q     16.540000    3.210000    7.260000
  Q     16.890000    3.160000    8.020000
  Q      3.900000    7.150000   16.380000
  Q      4.710000    6.560000   17.600000
  Q      4.560000    7.100000   16.920000
  Q      9.600000   20.140000   11.260000
  Q      8.800000   19.240000   12.330000
  Q      9.030000   19.950000   11.900000
  Q     17.990000    9.270000   16.870000
  Q     17.830000    7.800000   17.400000
  Q     17.950000    8.400000   16.810000
  Q      9.720000   14.230000    4.760000
  Q      9.660000   12.790000    4.030000
  Q     10.010000   13.510000    4.360000
  Q     15.970000    2.240000   11.660000
  Q     16.260000    3.740000   11.830000
  Q     16.460000    2.900000   11.790000
  Q     11.910000    3.340000   18.340000
  Q     12.740000    4.050000   19.290000
  Q     12.490000    3.410000   18.910000
  Q      8.010000    7.140000    2.360000
  Q      6.510000    6.930000    1.930000
  Q      7.240000    6.800000    2.390000
  Q     11.730000    3.920000   16.380000
  Q     10.270000    4.490000   16.730000
  Q     10.900000    3.910000   16.670000
  Q     11.760000    6.650000    6.630000
  Q     12.010000    5.410000    7.520000
  Q     11.830000    5.840000    6.800000
  Q     18.550000   13.540000   11.140000
  Q     18.620000   13.830000   12.640000
  Q     18.750000   13.980000   11.820000
  Q     17.370000   14.380000    5.670000
  Q     16.420000   13.270000    6.030000
  Q     17.020000   13.830000    6.200000
  Q     13.340000    4.710000   15.200000
  Q     13.240000    3.460000   14.280000
  Q     13.270000    3.900000   15.010000
  Q     15.780000    8.520000   17.310000
  Q     14.420000    8.020000   17.720000
  Q     15.250000    8.130000   17.780000
  Q     10.570000    7.790000   15.740000
  Q     10.790000    6.350000   15.240000
  Q     10.910000    7.010000   15.750000
  Q     16.220000   17.170000    6.370000
  Q     14.970000   18.030000    6.300000
  Q     15.400000   17.290000    6.260000
  Q     14.370000   11.790000   19.870000
  Q     14.780000   12.580000   18.740000
  Q     14.560000   12.490000   19.530000
  Q      9.920000   15.720000   12.740000
  Q      9.290000   14.400000   12.880000
  Q      9.800000   14.990000   13.100000
  Q      5.660000    3.850000    6.660000
  Q      6.210000    2.500000    7.190000
  Q      5.830000    3.280000    7.240000
  Q     14.940000    3.710000    8.960000
  Q     13.880000    2.820000    8.310000
  Q     14.170000    3.500000    8.750000
  Q     13.770000   11.630000    1.520000
  Q     12.870000   12.840000    1.470000
  Q     13.570000   12.400000    1.330000
  Q      6.160000   14.990000   14.580000
  Q      7.040000   14.630000   15.890000
  Q      6.500000   15.090000   15.370000
  Q      4.100000    6.930000    7.010000
  Q      4.840000    8.230000    6.490000
  Q      4.650000    7.400000    6.540000
  Q     17.370000   20.230000    9.850000
  Q     17.910000   19.290000    8.800000
  Q     17.880000   19.650000    9.550000
  Q     18.250000   16.440000   15.640000
  Q     19.120000   17.440000   14.850000
  Q     18.560000   17.220000   15.420000
  Q      2.660000   15.360000    9.950000
  Q      3.290000   14.080000   10.260000
  Q      2.650000   14.620000   10.290000
  Q     18.390000   12.240000    5.380000
  Q     19.730000   11.610000    5.400000
  Q     18.910000   11.610000    5.570000
  Q      8.520000    0.790000   10.160000
  Q      7.840000   -0.420000   10.740000
  Q      7.860000    0.320000   10.350000
  Q     12.200000    6.520000    1.710000
  Q     12.010000    6.050000    0.230000
  Q     11.780000    6.210000    1.030000
  Q     12.350000    4.110000    9.420000
  Q     10.710000    4.180000    9.180000
  Q     11.520000    4.440000    9.360000
  Q     16.940000   13.790000    2.440000
  Q     17.020000   12.830000    1.330000
  Q     17.010000   13.010000    2.140000
  Q     16.830000   15.230000   19.080000
  Q     15.800000   15.740000   18.220000
  Q     16.450000   15.830000   18.660000
  Q      4.560000    3.790000   15.280000
  Q      5.040000    3.820000   13.850000
  Q      4.450000    3.840000   14.470000
  Q     19.440000    8.160000   12.750000
  Q     19.990000    7.540000   11.670000
  Q     20.040000    8.070000   12.260000
  Q      3.730000   16.180000   16.220000
  Q      4.300000   14.740000   15.960000
  Q      3.710000   15.320000   16.250000
  Q     13.580000   15.940000    2.780000
  Q     13.580000   16.050000    1.270000
  Q     13.830000   16.220000    2.070000
  Q     12.420000    7.670000   17.300000
  Q     11.850000    8.520000   18.340000
  Q     12.420000    8.040000   18.020000
  Q     18.550000    8.150000    9.740000
  Q     19.020000    9.400000    9.170000
  Q     18.450000    8.830000    9.270000
  Q     11.740000    9.210000    3.390000
  Q     11.120000    8.770000    4.700000
  Q     11.120000    9.100000    3.940000
  Q      3.800000   16.440000    8.160000
  Q      3.670000   17.870000    8.800000
  Q      3.720000   17.020000    8.810000
  Q      1.700000   10.110000   11.560000
  Q      1.760000   10.820000   10.230000
  Q      2.050000   10.350000   10.840000
  Q      6.090000   18.100000   17.470000
  Q      6.780000   16.870000   16.760000
  Q      6.690000   17.680000   16.970000
  Q      2.200000    6.900000   14.020000
  Q      3.520000    6.170000   14.290000
  Q      3.010000    6.830000   14.190000
  Q      5.600000   18.680000    2.510000
  Q      5.730000   19.960000    3.330000
  Q      5.340000   19.270000    3.040000
  Q      5.770000    7.040000    7.990000
  Q      6.680000    6.330000    8.990000
  Q      6.250000    6.980000    8.660000
  Q      6.660000   13.940000   12.580000
  Q      5.360000   13.860000   13.240000
  Q      6.010000   14.270000   12.950000
  Q      8.670000    1.080000   16.670000
  Q      9.990000    1.800000   16.430000
  Q      9.460000    1.150000   16.390000
  Q     13.360000    7.760000    3.230000
  Q     13.490000    8.570000    1.940000
  Q     13.080000    8.230000    2.580000
  Q      9.130000   13.970000   17.050000
  Q      9.040000   14.330000   15.560000
  Q      8.780000   13.950000   16.270000
  Q     15.820000    5.390000    6.680000
  Q     16.700000    4.970000    7.880000
  Q     16.320000    5.510000    7.340000
  Q      8.890000   16.220000    4.680000
  Q      7.750000   15.680000    5.560000
  Q      8.550000   15.830000    5.330000
  Q     15.500000   17.840000   13.490000
  Q     16.580000   17.900000   14.640000
  Q     15.970000   18.170000   14.150000
  Q      9.990000    7.340000    1.420000
  Q     10.070000    8.400000    2.570000
  Q      9.710000    7.950000    1.950000
  Q      3.850000   19.630000    4.940000
  Q      2.620000   20.360000    5.260000
  Q      3.070000   19.680000    5.220000
  Q     15.770000   10.480000    4.350000
  Q     15.720000   11.450000    3.100000
  Q     15.480000   10.820000    3.610000
  Q     12.520000    6.760000   19.870000
  Q     13.640000    5.960000   20.460000
  Q     12.850000    6.120000   20.320000
  Q     14.470000   20.960000    3.640000
  Q     13.680000   19.740000    3.780000
  Q     14.280000   20.250000    4.010000
  Q     19.830000    7.440000   16.090000
  Q     21.150000    7.490000   15.410000
  Q     20.470000    7.140000   15.650000
  Q     15.620000   15.850000    1.740000
  Q     16.890000   15.640000    2.570000
  Q     16.400000   15.560000    1.890000
  Q     17.960000   13.030000    7.920000
  Q     19.280000   13.470000    8.570000
  Q     18.550000   13.040000    8.510000
  Q     14.590000    0.530000   16.510000
  Q     14.960000    1.880000   16.060000
  Q     15.000000    1.050000   16.010000
  Q      8.510000   17.500000   13.520000
  Q      7.940000   17.000000   12.160000
  Q      8.510000   17.400000   12.650000
  Q      3.200000   11.400000    7.450000
  Q      1.750000   10.660000    7.330000
  Q      2.480000   10.990000    7.730000
  Q     12.300000   17.650000    6.120000
  Q     12.110000   18.410000    4.800000
  Q     12.230000   18.340000    5.640000
  Q      6.030000    1.420000   10.550000
  Q      4.670000    0.810000   10.940000
  Q      5.220000    1.430000   10.830000
  Q     19.040000    5.780000   11.450000
  Q     19.370000    5.870000    9.920000
  Q     19.180000    6.180000   10.710000
  Q     13.740000   -0.330000    8.290000
  Q     14.660000    0.450000    9.280000
  Q     14.140000    0.340000    8.590000
  Q      6.770000   12.320000   20.140000
  Q      7.120000   10.860000   20.740000
  Q      6.800000   11.670000   20.730000
  Q     10.270000   20.020000    8.910000
  Q     11.590000   19.680000    9.630000
  Q     10.850000   20.050000    9.490000
  Q     14.530000   -0.070000   12.830000
  Q     14.930000    1.240000   13.480000
  Q     14.640000    0.760000   12.870000
  Q     16.380000    8.010000    4.560000
  Q     16.470000    6.840000    3.490000
  Q     16.200000    7.270000    4.210000
  Q      6.030000    1.640000   12.560000
  Q      7.350000    1.920000   13.160000
  Q      6.570000    1.570000   13.180000
  Q      3.480000    3.750000   11.050000
  Q      3.550000    5.250000   11.630000
  Q      3.680000    4.600000   11.060000
  Q      8.220000   16.280000   -0.420000
  Q      8.580000   14.970000    0.000000
  Q      8.390000   15.730000    0.150000
  Q     17.380000    9.900000    5.570000
  Q     16.550000    9.070000    6.540000
  Q     16.690000    9.490000    5.810000
  Q     10.050000    9.800000   21.100000
  Q      9.220000    9.360000   22.260000
  Q      9.330000    9.640000   21.510000
  Q      5.970000   10.500000    2.750000
  Q      7.300000   11.140000    2.420000
  Q      6.670000   10.620000    2.270000
  Q     10.050000    3.490000    4.860000
  Q     10.890000    4.480000    5.790000
  Q     10.640000    3.710000    5.450000
  Q      5.810000    5.460000   19.840000
  Q      6.730000    6.760000   19.800000
  Q      6.520000    5.940000   19.680000
  Q      7.930000   18.900000    8.300000
  Q      8.940000   18.160000    7.230000
  Q      8.520000   18.810000    7.610000
  Q     10.650000    0.700000   12.000000
  Q      9.650000   -0.170000   12.770000
  Q     10.220000    0.470000   12.680000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   22.279871   19.407487   23.375912
   1 H     1.0000    0     1.008   21.845234   20.768090   24.944385
   2 H     1.0000    0     1.008   24.207392   19.105131   23.016864
   3 C     6.0000    0    12.011   20.673604   20.390145   21.013755
   4 H     1.0000    0     1.008   20.749193   18.727186   19.709844
   5 H     1.0000    0     1.008   18.802775   20.484631   21.580672
   6 C     6.0000    0    12.011   21.618467   22.884583   19.861022
   7 H     1.0000    0     1.008   23.394810   22.544433   19.161823
   8 H     1.0000    0     1.008   22.072001   24.320775   21.146035
   9 C     6.0000    0    12.011   20.201172   23.848344   17.479967
  10 H     1.0000    0     1.008   19.464179   22.242077   16.383926
  11 H     1.0000    0     1.008   21.259419   25.171152   16.327234
  12 O     8.0000    0    15.999   17.914604   25.208947   18.387035
  13 H     1.0000    0     1.008   17.064227   25.643584   16.856357
  14 O     8.0000    0    15.999   21.448392   17.045330   24.471953
  15 H     1.0000    0     1.008   21.335008   15.628035   23.281426
  16 O     8.0000    0    15.999   24.793207   22.449946   29.838776
  17 H     1.0000    0     1.008   24.245186   23.772755   28.686043
  18 H     1.0000    0     1.008   23.413707   22.279871   31.048200
  19 O     8.0000    0    15.999   27.986844   22.053104   21.108241
  20 H     1.0000    0     1.008   27.892358   22.260974   19.350796
  21 H     1.0000    0     1.008   27.268748   23.697166   21.750748
  22 O     8.0000    0    15.999   26.966392   27.249851   20.182275
  23 H     1.0000    0     1.008   28.289200   27.590002   18.991748
  24 H     1.0000    0     1.008   25.379022   27.665591   19.407487
  25 O     8.0000    0    15.999   15.080015   21.089344   13.700514
  26 H     1.0000    0     1.008   15.892597   19.501974   14.154049
  27 H     1.0000    0     1.008   13.795001   21.372803   14.947734
  28 O     8.0000    0    15.999   18.254754   14.645378   20.087789
  29 H     1.0000    0     1.008   16.988638   14.380816   21.391700
  30 H     1.0000    0     1.008   19.161823   13.190288   20.371248
  31 O     8.0000    0    15.999   13.832795   19.747638   24.604234
  32 H     1.0000    0     1.008   13.927282   19.936611   26.437269
  33 H     1.0000    0     1.008   14.475302   18.141371   24.188495
  34 O     8.0000    0    15.999   22.941275   30.632461   18.103576
  35 H     1.0000    0     1.008   21.240522   30.708050   17.631145
  36 H     1.0000    0     1.008   22.771200   31.312762   19.898816
  37 O     8.0000    0    15.999   22.449946   11.678508   21.920823
  38 H     1.0000    0     1.008   22.412152   10.601364   20.503529
  39 H     1.0000    0     1.008   24.112905   12.302117   22.090899
  40 O     8.0000    0    15.999   18.878364   30.311207   15.212295
  41 H     1.0000    0     1.008   17.404378   29.952159   16.213850
  42 H     1.0000    0     1.008   18.254754   30.027748   13.454850
  43 O     8.0000    0    15.999   16.931946   15.779213   15.231193
  44 H     1.0000    0     1.008   17.517761   15.495754   16.969741
  45 H     1.0000    0     1.008   15.401268   14.739864   15.117809
  46 O     8.0000    0    15.999   29.574214   24.471953   32.219831
  47 H     1.0000    0     1.008   30.613563   25.190049   30.897022
  48 H     1.0000    0     1.008   27.892358   24.226289   31.501735
  49 O     8.0000    0    15.999   22.941275   25.416817   12.056453
  50 H     1.0000    0     1.008   21.807440   25.624686   10.658055
  51 H     1.0000    0     1.008   23.564885   27.155365   12.377706
  52 O     8.0000    0    15.999   15.363473   24.490851   22.657816
  53 H     1.0000    0     1.008   14.909939   22.733405   22.752303
  54 H     1.0000    0     1.008   16.005980   24.849899   20.900371
  55 O     8.0000    0    15.999   13.776104   29.857673   17.498864
  56 H     1.0000    0     1.008   13.039110   31.350557   18.349241
  57 H     1.0000    0     1.008   12.642268   29.630906   16.100467
  58 O     8.0000    0    15.999    8.560459   20.994857   23.357015
  59 H     1.0000    0     1.008    7.369932   20.654707   21.996412
  60 H     1.0000    0     1.008   10.185624   20.560220   23.054659
  61 O     8.0000    0    15.999   19.823227   10.204521   25.794762
  62 H     1.0000    0     1.008   21.146035   10.676953   24.509748
  63 H     1.0000    0     1.008   18.935056    8.654946   25.605789
  64 O     8.0000    0    15.999   31.142687   30.160029   23.394810
  65 H     1.0000    0     1.008   32.654468   30.103337   22.355460
  66 H     1.0000    0     1.008   29.706495   29.574214   22.449946
  67 O     8.0000    0    15.999   18.009090   17.442172   28.421481
  68 H     1.0000    0     1.008   18.746083   17.612248   26.701830
  69 H     1.0000    0     1.008   16.572898   18.557111   28.289200
  70 O     8.0000    0    15.999   27.325440   13.851693   21.278316
  71 H     1.0000    0     1.008   27.892358   15.231193   22.431049
  72 H     1.0000    0     1.008   27.325440   14.494199   19.483076
  73 O     8.0000    0    15.999   33.353666   21.845234   20.938166
  74 H     1.0000    0     1.008   31.539529   21.750748   21.221624
  75 H     1.0000    0     1.008   33.372564   22.242077   19.256309
  76 O     8.0000    0    15.999   30.424591   29.441933   16.402823
  77 H     1.0000    0     1.008   32.011961   30.008851   17.064227
  78 H     1.0000    0     1.008   30.613563   28.402584   14.834350
  79 O     8.0000    0    15.999   28.572659   17.857912   24.037316
  80 H     1.0000    0     1.008   28.289200   19.483076   23.130248
  81 H     1.0000    0     1.008   27.741180   17.801220   25.624686
  82 O     8.0000    0    15.999   12.396603   20.824782   18.141371
  83 H     1.0000    0     1.008   11.187179   19.331898   18.103576
  84 H     1.0000    0     1.008   13.757206   20.106686   19.010645
  85 O     8.0000    0    15.999   23.054659   20.673604   13.303672
  86 H     1.0000    0     1.008   22.808994   22.468844   12.925727
  87 H     1.0000    0     1.008   24.490851   20.919268   14.513097
  88 O     8.0000    0    15.999   23.035762   27.627796   28.723837
  89 H     1.0000    0     1.008   22.393255   28.024639   26.985289
  90 H     1.0000    0     1.008   24.339673   28.875015   28.875015
  91 O     8.0000    0    15.999   28.213611   22.166488   16.005980
  92 H     1.0000    0     1.008   28.421481   23.224734   14.550891
  93 H     1.0000    0     1.008   28.818324   20.635809   15.382371
  94 O     8.0000    0    15.999   10.185624   18.821672   12.245425
  95 H     1.0000    0     1.008    9.788781   19.067337   10.355699
  96 H     1.0000    0     1.008   11.886377   19.407487   12.585576
  97 O     8.0000    0    15.999   14.720967   14.607583   24.094008
  98 H     1.0000    0     1.008   14.872145   14.078460   25.832556
  99 H     1.0000    0     1.008   12.906829   14.928836   24.131803
 100 O     8.0000    0    15.999   12.302117   24.434159   10.809233
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 105 H     1.0000    0     1.008   24.925488   18.198063   29.347447
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 245 Q     0.6645    0     0.000    4.232987   29.593111   24.755412
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 251 Q     0.6645    0     0.000   30.122235    8.825021   32.049755
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 257 Q     0.6645    0     0.000   30.556872    9.864370   36.868557
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 325 Q     0.6645    0     0.000   22.279871   19.861022   37.359886
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 491 Q     0.6645    0     0.000   35.942591   17.763426   17.328789
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 500 Q     0.6645    0     0.000    3.325918   20.446837   19.331898
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 503 Q     0.6645    0     0.000   12.812343   31.879680   31.671810
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 505 Q     0.6645    0     0.000    4.157397   13.039110   26.493960
 506 Q     0.6645    0     0.000    6.651836   11.659610   27.004186
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 508 Q     0.6645    0     0.000   10.582466   35.300084    4.743213
 509 Q     0.6645    0     0.000   10.828131   37.718934    6.292788
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 511 Q     0.6645    0     0.000   10.903720   13.303672   15.098912
 512 Q     0.6645    0     0.000   12.623371   11.961966   16.988638
 513 Q    -1.3290    0     0.000   11.810788   13.190288   16.365028
 514 Q     0.6645    0     0.000   12.585576   26.342782   23.772755
 515 Q     0.6645    0     0.000   10.128932   26.191604   25.019974
 516 Q    -1.3290    0     0.000   11.357254   26.966392   24.471953
 517 Q     0.6645    0     0.000   16.383926    2.040904   31.501735
 518 Q     0.6645    0     0.000   18.878364    3.401507   31.048200
 519 Q    -1.3290    0     0.000   17.876809    2.173185   30.972611
 520 Q     0.6645    0     0.000   25.246741   14.664275    6.103815
 521 Q     0.6645    0     0.000   25.492406   16.194953    3.666069
 522 Q    -1.3290    0     0.000   24.717618   15.552446    4.875493
 523 Q     0.6645    0     0.000   17.253200   26.399474   32.219831
 524 Q     0.6645    0     0.000   17.083124   27.079775   29.404139
 525 Q    -1.3290    0     0.000   16.591795   26.361680   30.745844
 526 Q     0.6645    0     0.000   29.895467   10.185624   12.623371
 527 Q     0.6645    0     0.000   31.558426    9.391939   14.891042
 528 Q    -1.3290    0     0.000   30.840331   10.412391   13.870590
 529 Q     0.6645    0     0.000   16.799665   30.651358    8.843918
 530 Q     0.6645    0     0.000   14.645378   29.630906   10.506877
 531 Q    -1.3290    0     0.000   16.157158   29.914365   10.072240
 532 Q     0.6645    0     0.000   29.290755   33.712714   25.492406
 533 Q     0.6645    0     0.000   31.331659   33.826098   27.665591
 534 Q    -1.3290    0     0.000   30.178926   34.336324   26.739625
 535 Q     0.6645    0     0.000   18.878364   13.870590    2.683411
 536 Q     0.6645    0     0.000   19.029542   15.873700    4.856596
 537 Q    -1.3290    0     0.000   18.349241   15.023323    3.684966
 538 Q     0.6645    0     0.000    7.275446   37.095324    9.335247
 539 Q     0.6645    0     0.000    4.951082   38.474824    9.939959
 540 Q    -1.3290    0     0.000    5.801459   37.189810    9.864370
 541 Q     0.6645    0     0.000   29.800981   19.804330    8.220309
 542 Q     0.6645    0     0.000   29.706495   21.637364    5.858151
 543 Q    -1.3290    0     0.000   29.252961   20.446837    6.821911
 544 Q     0.6645    0     0.000   23.659371   12.774549   37.548858
 545 Q     0.6645    0     0.000   25.775864   11.262768   38.663797
 546 Q    -1.3290    0     0.000   24.282981   11.565124   38.399235
 547 Q     0.6645    0     0.000   27.344337   39.608660    6.878603
 548 Q     0.6645    0     0.000   25.851454   37.303194    7.143165
 549 Q    -1.3290    0     0.000   26.985289   38.266954    7.577802
 550 Q     0.6645    0     0.000   37.473269   14.059562   30.405693
 551 Q     0.6645    0     0.000   39.967708   14.154049   29.120680
 552 Q    -1.3290    0     0.000   38.682694   13.492645   29.574214
 553 Q     0.6645    0     0.000   29.517522   29.952159    3.288123
 554 Q     0.6645    0     0.000   31.917474   29.555317    4.856596
 555 Q    -1.3290    0     0.000   30.991509   29.404139    3.571582
 556 Q     0.6645    0     0.000   33.939481   24.623132   14.966631
 557 Q     0.6645    0     0.000   36.433920   25.454611   16.194953
 558 Q    -1.3290    0     0.000   35.054420   24.642029   16.081569
 559 Q     0.6645    0     0.000   27.571104    1.001555   31.199378
 560 Q     0.6645    0     0.000   28.270303    3.552685   30.349002
 561 Q    -1.3290    0     0.000   28.345892    1.984212   30.254515
 562 Q     0.6645    0     0.000   16.081569   33.070207   25.549097
 563 Q     0.6645    0     0.000   15.004426   32.125344   22.979070
 564 Q    -1.3290    0     0.000   16.081569   32.881235   23.905036
 565 Q     0.6645    0     0.000    6.047124   21.542878   14.078460
 566 Q     0.6645    0     0.000    3.307021   20.144481   13.851693
 567 Q    -1.3290    0     0.000    4.686521   20.768090   14.607583
 568 Q     0.6645    0     0.000   23.243631   33.353666   11.565124
 569 Q     0.6645    0     0.000   22.884583   34.789858    9.070685
 570 Q    -1.3290    0     0.000   23.111351   34.657577   10.658055
 571 Q     0.6645    0     0.000   11.395049    2.683411   19.936611
 572 Q     0.6645    0     0.000    8.825021    1.530678   20.673604
 573 Q    -1.3290    0     0.000    9.864370    2.702308   20.465734
 574 Q     0.6645    0     0.000   35.980386   10.922617   21.637364
 575 Q     0.6645    0     0.000   36.603995   11.092692   18.746083
 576 Q    -1.3290    0     0.000   36.244947   11.678508   20.238967
 577 Q     0.6645    0     0.000   25.964837   -0.623610   15.665830
 578 Q     0.6645    0     0.000   27.703385    0.850377   17.536659
 579 Q    -1.3290    0     0.000   26.720728    0.642507   16.232747
 580 Q     0.6645    0     0.000   12.793446   23.281426   38.059084
 581 Q     0.6645    0     0.000   13.454850   20.522426   39.192920
 582 Q    -1.3290    0     0.000   12.850138   22.053104   39.174023
 583 Q     0.6645    0     0.000   19.407487   37.832317   16.837460
 584 Q     0.6645    0     0.000   21.901926   37.189810   18.198063
 585 Q    -1.3290    0     0.000   20.503529   37.889009   17.933501
 586 Q     0.6645    0     0.000   27.457721   -0.132281   24.245186
 587 Q     0.6645    0     0.000   28.213611    2.343260   25.473508
 588 Q    -1.3290    0     0.000   27.665591    1.436192   24.320775
 589 Q     0.6645    0     0.000   30.953714   15.136706    8.617151
 590 Q     0.6645    0     0.000   31.123789   12.925727    6.595144
 591 Q    -1.3290    0     0.000   30.613563   13.738309    7.955747
 592 Q     0.6645    0     0.000   11.395049    3.099151   23.734960
 593 Q     0.6645    0     0.000   13.889487    3.628274   24.868796
 594 Q    -1.3290    0     0.000   12.415501    2.966870   24.906590
 595 Q     0.6645    0     0.000    6.576247    7.086473   20.881474
 596 Q     0.6645    0     0.000    6.708528    9.921062   21.977515
 597 Q    -1.3290    0     0.000    6.954192    8.692740   20.900371
 598 Q     0.6645    0     0.000   15.533549   30.764741   -0.793685
 599 Q     0.6645    0     0.000   16.213850   28.289200    0.000000
 600 Q    -1.3290    0     0.000   15.854802   29.725392    0.283459
 601 Q     0.6645    0     0.000   32.843440   18.708289   10.525775
 602 Q     0.6645    0     0.000   31.274968   17.139816   12.358809
 603 Q    -1.3290    0     0.000   31.539529   17.933501   10.979309
 604 Q     0.6645    0     0.000   18.991748   18.519316   39.873221
 605 Q     0.6645    0     0.000   17.423275   17.687837   42.065304
 606 Q    -1.3290    0     0.000   17.631145   18.216960   40.648009
 607 Q     0.6645    0     0.000   11.281665   19.842124    5.196747
 608 Q     0.6645    0     0.000   13.795001   21.051549    4.573137
 609 Q    -1.3290    0     0.000   12.604473   20.068892    4.289678
 610 Q     0.6645    0     0.000   18.991748    6.595144    9.184069
 611 Q     0.6645    0     0.000   20.579118    8.465973   10.941514
 612 Q    -1.3290    0     0.000   20.106686    7.010884   10.299007
 613 Q     0.6645    0     0.000   10.979309   10.317905   37.492166
 614 Q     0.6645    0     0.000   12.717857   12.774549   37.416577
 615 Q    -1.3290    0     0.000   12.321014   11.224973   37.189810
 616 Q     0.6645    0     0.000   14.985528   35.715824   15.684727
 617 Q     0.6645    0     0.000   16.894152   34.317427   13.662720
 618 Q    -1.3290    0     0.000   16.100467   35.545749   14.380816
 619 Q     0.6645    0     0.000   20.125583    1.322808   22.676714
 620 Q     0.6645    0     0.000   18.235857   -0.321253   24.131803
 621 Q    -1.3290    0     0.000   19.313001    0.888171   23.961727

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.122586299578     0.00000000     0.00000000
 H      1   2   0     1.049809506530   115.50764422     0.00000000
 C      1   2   3     1.598561853667   105.10391889   231.96342129
 H      4   1   2     1.118972743189   101.96720791   194.68633822
 H      4   1   2     1.035664038190   107.30631373   304.23020996
 C      4   1   2     1.537693077308   114.61643944    70.06984365
 H      7   4   1     1.026109155987   106.87792004    63.86947616
 H      7   4   1     1.047664068297   116.08670369   314.91878329
 C      7   4   1     1.552481883952   116.54341254   177.07204352
 H     10   7   4     1.100454451579   110.19572131   329.50904885
 H     10   7   4     1.084297007282   114.78180613   201.05677819
 O     10   7   4     1.487581930517   106.86213596    82.84531970
 H     13  10   7     0.954725091322   103.07525693   184.11225820
 O      1   2   3     1.446547614149   101.27150623   111.23413026
 H     15   1   2     0.981325634028   114.93672769   168.01944610
 O      2   1   3     3.151793140420   133.41503694   333.18680584
 H     17   2   1     0.972728122345    62.63363072   125.53179698
 H     17   2   1     0.974987179403    98.20767252   227.96360875
 O      8   7   4     2.652055806351   135.76896467   282.83859508
 H     20   8   7     0.937816613203    63.54522682   193.45371942
 H     20   8   7     1.008414597276    72.60777381   307.36073864
 O     22  20   8     2.061286006356   132.87112979   279.34440223
 H     23  22  20     0.958801335001   112.27984093   330.91107547
 H     23  22  20     0.960260381355   116.66536417    96.84065864
 O     11  10   7     2.787633404879   137.09190163   140.17589372
 H     26  11  10     0.973704267219    72.28329739   201.64134613
 H     26  11  10     0.959426912276   101.84309695   305.02881269
 O     16  15   1     2.404870058860   131.13610362   284.07758201
 H     29  16  15     0.971905345185    89.97058368   293.73926979
 H     29  16  15     0.919673855233    73.30146447   196.32817097
 O      6   4   1     3.103063002905   162.45325204   344.26334019
 H     32   6   4     0.976422039899   117.12644744    44.62126452
 H     32   6   4     0.941541289589    71.75534345   303.47919939
 O     25  23  22     2.145949673222   146.17575960   161.08262243
 H     35  25  23     0.934933152691   134.10304584   193.97575341
 H     35  25  23     1.019901956072    90.67542081   296.62416804
 O     31  29  16     2.083266665600   145.24923205   343.54031929
 H     38  31  29     0.942231394085    84.33392827   218.04383343
 H     38  31  29     0.944139820154   132.98330640   327.27585695
 O     36  35  25     1.801388353465   148.53924799   275.10225234
 H     41  36  35     0.961977130705   101.19704675   153.73523285
 H     41  36  35     0.998148285577   155.36523673   350.21976117
 O     27  26  11     2.123275771067   168.80448758   143.78540614
 H     44  27  26     0.982344135219   118.34845424   257.79281536
 H     44  27  26     0.980917937444   106.85220157    13.84414273
 O     17   2   1     3.022151551461   148.97446731    53.03493227
 H     47  17   2     0.967935948294   108.25036810    15.99269620
 H     47  17   2     0.976422039899    13.48018288   101.90159303
 O     12  10   7     2.432406216075   138.26012738   117.82146941
 H     50  12  10     0.959009906101   119.61358818    71.49557323
 H     50  12  10     0.992068546019    90.69095277   177.51707205
 O     13  10   7     2.659793225046   128.16072512   333.01844587
 H     53  13  10     0.961769203084   107.99767792   305.96464726
 H     53  13  10     1.008265837961    10.94464090   212.48504887
 O     42  41  36     2.037473926214   162.32697361   141.97505463
 H     56  42  41     0.989292676613   120.24552278   284.89173523
 H     56  42  41     0.960208310733   109.55408237    42.13155412
 O     32   6   4     2.941989123025   131.29187663   189.85446565
 H     59  32   6     0.973498844375   137.57469651    54.16923849
 H     59  32   6     0.904488805901    23.21178514    29.14756982
 O     38  31  29     2.596728711283    88.79673456   101.96321753
 H     62  38  31     1.007422453591    11.66209710   190.35257478
 H     62  38  31     0.950420959365   116.15524680    82.70981711
 O     24  23  22     3.091698562279    86.78786336   264.96555663
 H     65  24  23     0.971287804927    87.81863317   165.39540167
 H     65  24  23     0.961093127642    23.04917871   332.77486341
 O     33  32   6     2.740529145986   111.81734187   314.52421637
 H     68  33  32     0.994132787911    85.11718383    23.48892880
 H     68  33  32     0.964676111449    19.38168576   167.50776865
 O     40  38  31     1.935794410572   160.98199849   312.54222760
 H     71  40  38     0.997496867163   115.99431303   127.93114698
 H     71  40  38     1.009009415219   110.60221411     2.86402383
 O     20   8   7     2.843554114133   155.04306453   195.58015139
 H     74  20   8     0.972933707916     8.74873699   207.54590477
 H     74  20   8     0.914494395828    91.88198455     4.77918550
 O     24  23  22     2.028349082382   160.26012685   179.78679977
 H     77  24  23     0.958175349297   113.13805819   106.64124147
 H     77  24  23     1.000699755171   110.50783903   234.20775205
 O     72  71  40     1.668592221005   170.41919521   271.14158162
 H     80  72  71     0.996242942259   116.17981778   343.49808625
 H     80  72  71     0.948736001214   108.94290526   111.90162193
 O     28  26  11     1.867565259904   151.52964831   306.51634576
 H     83  28  26     1.016907075401   110.62267033   269.81270444
 H     83  28  26     0.935093578205   101.72220654    15.65214962
 O     50  12  10     2.596016178686    73.77361465   328.79981487
 H     86  50  12     0.979489663039     6.91023154    43.05288231
 H     86  50  12     1.002047903047    93.12256590   287.84236386
 O     18  17   2     2.138130024110   140.35126437   148.44711464
 H     89  18  17     1.003045362882   107.01585563   189.61227687
 H     89  18  17     0.958175349297   116.25878198    78.71110900
 O     21  20   8     1.778847941787   168.05326590   221.07077487
 H     92  21  20     0.958436226360   142.55535654   229.12300297
 H     92  21  20     0.931343116150   114.19519308    25.84902478
 O     28  26  11     2.741441226800    93.32387948   195.52710405
 H     95  28  26     1.030048542545   125.89477644   311.66344761
 H     95  28  26     0.968762096699    25.60952226     6.97028561
 O     30  29  16     1.870641601163   167.34217654    58.10531058
 H     98  30  29     0.964987046545   131.07230835   262.88843884
 H     98  30  29     0.975141015443   131.17740452    98.97190622
 O     26  11  10     2.763096089534   125.77857955    36.73826169
 H    101  26  11     0.966333275842   113.57750703    80.50960242
 H    101  26  11     0.968194195397    29.14960687    18.60990466
 O     82  80  72     2.156362678215   162.77855826   359.14987538
 H    104  82  80     0.960052081921   105.22038043   317.94448521
 H    104  82  80     0.934879671402    98.86298356   212.23413216
 O    102 101  26     2.868745370367   114.75469980    20.18537285
 H    107 102 101     0.976575649911    52.23849955     8.11586935
 H    107 102 101     0.966022774059   156.75934531    13.42101960
 O     33  32   6     1.668352480743   170.94167607    79.42366715
 H    110  33  32     0.987977732543   117.31995909   104.84485616
 H    110  33  32     0.990605875210   135.35306236   319.74214701
 O     52  50  12     1.586978260721   176.29459948     6.48888928
 H    113  52  50     0.983717439105    97.85294804   354.22783115
 H    113  52  50     0.942125257065   130.07745707   119.42591755
 O     19  17   2     2.232509798411   151.32432663     9.84588437
 H    116  19  17     0.951945376584    97.93263823    37.02188758
 H    116  19  17     0.983107318659    77.28709410   288.61711987
 Q     71  40  38     5.689086042591    88.41820699   223.79300033
 Q    119  71  40     1.567832899259    79.16177070   257.32237548
 Q    119  71  40     0.834565755348    97.04589391   243.67033114
 Q     99  98  30     2.275785578652   126.47752879   244.26965391
 Q    122  99  98     1.483003708694    98.23134751   235.30847335
 Q    122  99  98     0.818840643837    84.97577854   212.00210561
 Q     89  18  17     3.406244266050   119.77771901   334.72195940
 Q    125  89  18     1.571559734786    17.11350677   345.60641788
 Q    126 125  89     0.849058301885    22.90881673   215.27243059
 Q    102 101  26     2.562381704587   143.67769284   146.78004618
 Q    128 102 101     1.518321441593    95.08898547   131.46930393
 Q    128 102 101     0.826075057123    68.45287221   134.60205493
 Q    115 113  52     5.262375889273   127.54476413    75.62961624
 Q    131 115 113     1.548321672005     9.40183457   207.77274507
 Q    132 131 115     0.841189633793    24.38973976   199.11429569
 Q     78  77  24     3.535449052101   141.16304063   116.39769960
 Q    134  78  77     1.502031957050   138.38740434   319.35193382
 Q    134  78  77     0.828613299435   115.94524004   338.43511602
 Q     39  38  31     3.814629733015   138.62900341   262.97540944
 Q    137  39  38     1.682290105778   134.72381324   259.78279177
 Q    138 137  39     0.878976677734    20.27211876    81.78112972
 Q    125  89  18     2.176786622524   151.27190659   102.91096548
 Q    140 125  89     1.574992063472    74.47581994    90.28882615
 Q    141 140 125     0.849646985518    23.77742997   306.89989674
 Q     58  56  42     4.633076731504   130.21585659   294.60574938
 Q    143  58  56     1.636490146625    47.40988603     0.40879989
 Q    144 143  58     0.854458893101    23.69830976   309.90546797
 Q     64  62  38     2.704699613635   165.55141605    39.56424665
 Q    146  64  62     1.557176932786    66.17338360   144.60225416
 Q    146  64  62     0.853111950450    52.12230057   168.86102670
 Q    144 143  58     3.047950130826   115.46737752   217.22648071
 Q    149 144 143     1.504027925273   124.34665290   123.81262278
 Q    150 149 144     0.835284382710    26.32550250   259.39053395
 Q    120 119  71     3.755183084751   105.05847342   130.84179728
 Q    152 120 119     1.435618333681    99.23207459   283.98090483
 Q    152 120 119     0.818840643837    70.54390801   280.56895399
 Q     57  56  42     3.467765851380   160.41715347   240.80393443
 Q    155  57  56     1.528692251567   142.03054498   105.28980097
 Q    155  57  56     0.835523787812   130.22719907   138.23001717
 Q     57  56  42     2.633078046697   141.44688557    74.02432221
 Q    158  57  56     1.566971601530    71.14798779   216.44247670
 Q    158  57  56     0.864407311399    58.57182959   240.67846019
 Q    127 126 125     3.350611884418   100.55458320   260.66521141
 Q    161 127 126     1.627114009527    20.53523895   253.85509746
 Q    162 161 127     0.873899307701    22.01011610   167.15880538
 Q     46  44  27     2.695366394389   124.98947666   136.87728365
 Q    164  46  44     1.511059231136    72.81585921    13.10805373
 Q    165 164  46     0.825893455598    26.46445400    99.17594120
 Q    101  26  11     2.536809019221   134.02533323   297.85250997
 Q    167 101  26     1.670389176210   138.26854181    70.42364698
 Q    167 101  26     0.875271386485   117.67570846    57.59163035
 Q     48  47  17     2.388325773424   119.47840638    86.39471927
 Q    170  48  47     1.574833324514    83.71891697   194.28171555
 Q    170  48  47     0.848822714116    71.54948549   174.16214663
 Q    128 102 101     3.664942018641    82.75634735   355.90928539
 Q    173 128 102     1.474245569775    87.76190458   211.03639615
 Q    173 128 102     0.809506022214    70.60927894   230.16846259
 Q    125  89  18     2.337220571534    63.03540386   200.01706403
 Q    176 125  89     1.537205256301   103.33081146   230.70842282
 Q    177 176 125     0.842674314311    25.01024672   157.14691461
 Q    145 144 143     2.083650642502    94.61337700   213.66701135
 Q    179 145 144     1.591508718167   159.46333728    70.64080526
 Q    179 145 144     0.859360227146   168.29957093   344.79719067
 Q     80  72  71     2.453263133054   102.08035074   207.24122327
 Q    182  80  72     1.465366848267   152.73069431   248.43471923
 Q    182  80  72     0.796303962065   175.49214505   119.88678763
 Q    161 127 126     2.642328518561   133.29078739    89.83277141
 Q    185 161 127     1.616261117518    89.85376502   348.96450583
 Q    185 161 127     0.857321409974    76.00082560     6.67920522
 Q    177 176 125     3.074768283952   116.24459921   126.51693533
 Q    188 177 176     1.475161008161    41.44272122   353.85353912
 Q    188 177 176     0.827405583738    68.36701717   346.16276642
 Q    111 110  33     4.819688786633   119.47656240   226.37835647
 Q    191 111 110     1.549548321286    19.73235449   143.72903005
 Q    191 111 110     0.852642949892    17.46169362   228.46550430
 Q    156 155  57     3.143024021544    81.50581535   214.30651583
 Q    194 156 155     1.515882581205    59.11043174   109.29118131
 Q    195 194 156     0.823528991597    24.22980497   153.74308222
 Q     73  71  40     2.390167358157   130.94592705   180.57838798
 Q    197  73  71     1.563777477776    73.16815179   123.95304550
 Q    197  73  71     0.864233764672    71.03854819   152.49065284
 Q    168 167 101     3.560070224026    78.84570725   182.55553581
 Q    200 168 167     1.507912464303    45.81151409   230.53180435
 Q    201 200 168     0.821888070238    27.90809172    21.64363868
 Q     84  83  28     2.392592735925   152.08786937   253.36008068
 Q    203  84  83     1.519374871452    66.55585630   178.72762310
 Q    204 203  84     0.833486652563    24.52786600    27.27030420
 Q    129 128 102     2.296627962906   117.80001301   219.60587520
 Q    206 129 128     1.499899996666    93.08524252    48.33767600
 Q    206 129 128     0.833606621855   109.10780637    70.73005008
 Q    204 203  84     2.904720296345   101.73350266   187.57402680
 Q    209 204 203     1.554541733116   100.40340821    41.76197880
 Q    209 204 203     0.842911620515    93.93916753    64.80746755
 Q    120 119  71     3.332146455365   100.69811821   273.44729310
 Q    212 120 119     1.549838701285    28.99975744     0.60720561
 Q    212 120 119     0.851175657547    51.56197895    18.71827759
 Q    139 138 137     2.662968268681   112.11788056   242.50095791
 Q    215 139 138     1.508409758653   107.41642538   172.36286417
 Q    216 215 139     0.823164625090    24.86149668   180.53097112
 Q     93  92  21     2.877446784912   139.85686663   203.16539463
 Q    218  93  92     1.582845538895    59.84411363   110.57336471
 Q    218  93  92     0.841486779456    40.89180516   130.56681051
 Q     44  27  26     1.704376718921    91.69908072   149.64810538
 Q    221  44  27     1.493552811252   146.24717949    58.89378819
 Q    221  44  27     0.804549563420   171.73110821    87.38031399
 Q    149 144 143     2.172233873228    99.76721541   258.90632011
 Q    224 149 144     1.492045575711    72.43157336   339.90162450
 Q    225 224 149     0.826196102629    27.79428317    69.22272194
 Q    129 128 102     4.801937109126   140.90792071    98.31566070
 Q    227 129 128     1.562369994592    41.27437352   141.58258625
 Q    228 227 129     0.858254041645    24.71308842   179.73471797
 Q    138 137  39     2.890916809595    88.87718852   247.78237383
 Q    230 138 137     1.550645027077   103.73559285     6.73498043
 Q    230 138 137     0.812711510931    84.03892987   352.84737657
 Q    100  98  30     2.543481865475   166.21364374   121.15807301
 Q    233 100  98     1.530816775450    64.07437172   215.28948341
 Q    234 233 100     0.827163828996    24.49192009    18.39022920
 Q    104  82  80     1.766946518715    86.34791127    42.13429842
 Q    236 104  82     1.612203461105   143.52270227   332.23612546
 Q    236 104  82     0.870000000000   165.72822920   334.70430580
 Q    132 131 133     3.313049954347    78.13034816   155.67890539
 Q    239 132 131     1.528594125332   132.82621065   274.19217978
 Q    239 132 131     0.826861536172   123.21717150   245.15152951
 Q    197  73  71     3.136144129341   138.08636047    77.40704255
 Q    242 197  73     1.544668249172    83.27842456    49.71797875
 Q    242 197  73     0.854458893101   108.84343027    51.82249034
 Q     60  59  32     3.976103620380    89.46710915   214.26935856
 Q    245  60  59     1.457978051961   143.54129513   343.86693912
 Q    246 245  60     0.820060973343    27.28518293   315.81000072
 Q    190 188 177     3.780000000000    91.92390356   166.69477971
 Q    248 190 188     1.500499916694    25.55541765    71.97868436
 Q    248 190 188     0.814125297482    44.04532291    36.84837696
 Q    238 236 237     2.120047169287   102.54104544   138.20051775
 Q    251 238 236     1.536554587380   125.41838778   116.18602726
 Q    252 251 238     0.849470423264    25.30623280   159.06780068
 Q    111 110  33     2.064097865897   170.51444751   150.44905130
 Q    254 111 110     1.465503326506    84.26643059   273.21865602
 Q    255 254 111     0.815107354893    27.66286674    58.24189836
 Q    252 251 238     2.869477304319    83.14838166   248.93978391
 Q    257 252 251     1.577085920297    64.73319244   211.06199782
 Q    258 257 252     0.855160803592    23.09224117   213.01396853
 Q    192 191 111     2.462112913739   125.68326925   175.39827874
 Q    260 192 191     1.526728528587    74.27753367   152.28229617
 Q    261 260 192     0.837018518314    25.97635935    55.18828619
 Q    256 255 254     3.865087321135   102.18194187   142.74940748
 Q    263 256 255     1.661415059520     3.00235510    27.27142762
 Q    263 256 255     0.871492971859    22.17293626   330.54691517
 Q    153 152 120     5.152805061323   150.10411382   206.15750475
 Q    266 153 152     1.454785207513   105.81688933   144.41267385
 Q    267 266 153     0.809567785920    27.10487713   171.34162494
 Q     76  74  20     3.339970059746    97.70671524   199.58569811
 Q    269  76  74     1.479526951427    58.30760333   182.05902099
 Q    269  76  74     0.805977667184    75.95699169   160.90401742
 Q    217 216 215     1.969796943850   102.69009707   144.61208753
 Q    272 217 216     1.586442561204   139.64007000   308.09349555
 Q    272 217 216     0.838749068554   161.68808901   306.40261932
 Q    203  84  83     2.563513214321   157.42779244   254.76708368
 Q    275 203  84     1.578480281790   133.81714372   321.98547412
 Q    275 203  84     0.843860177992   127.11037153   290.49196343
 Q    257 252 251     4.060246297948   163.80396854     8.99862051
 Q    278 257 252     1.571527918937    40.91566728     7.11221146
 Q    279 278 257     0.827103379270    21.97273839   182.47713596
 Q     59  32   6     1.783760073552   103.50476961   240.64107581
 Q    281  59  32     1.606984754128   152.78732079   134.35907784
 Q    281  59  32     0.875271386485   167.60800338    69.51644102
 Q     51  50  12     2.937379784774   153.77902031   179.44107614
 Q    284  51  50     1.472209224261   172.80654318   150.06352246
 Q    285 284  51     0.814186710773    28.72925465   199.88223382
 Q    228 227 129     2.915304443793   125.73556882    89.19383875
 Q    287 228 227     1.520822146078    52.10379039   249.46457869
 Q    288 287 228     0.810493676718    26.52197983   110.30296854
 Q    128 102 101     2.063855615105   115.10562044   315.97547190
 Q    290 128 102     1.537335357038    72.63042852   217.35187537
 Q    291 290 128     0.844866853415    24.62706953   304.30070908
 Q    248 190 188     2.636683522913   127.84775343   265.72104901
 Q    293 248 190     1.466219628841    75.58966287   297.55299162
 Q    294 293 248     0.810555365166    26.66018475    45.85071713
 Q    166 165 164     2.449877547960   121.40403098   147.58861741
 Q    296 166 165     1.465400969018   101.35115669   108.78183625
 Q    297 296 166     0.804549563420    26.79436341   224.45826525
 Q    243 242 197     4.273558236411   143.93055137    66.50758565
 Q    299 243 242     1.636734553921   120.17475675   252.84189949
 Q    300 299 243     0.862902080192    20.96992673   182.15287544
 Q    275 203  84     2.865117798625   123.23240722    74.04684621
 Q    302 275 203     1.570382119104   124.63688571   352.30281241
 Q    303 302 275     0.857787852560    24.63989812   309.20831271
 Q    245  60  59     2.919092324679    70.18006219   169.76459902
 Q    305 245  60     1.574357011608   148.90625074   329.92153590
 Q    306 305 245     0.855862138431    23.27252396   157.45357328
 Q    122  99  98     3.456718096692   158.60833347   143.60914047
 Q    308 122  99     1.619166452222    39.22535469    35.24703028
 Q    308 122  99     0.862148479092    35.48776597    71.23167662
 Q     96  95  28     2.202203442010   148.55278704   172.90039014
 Q    311  96  95     1.513439790676    76.69882179   146.77228300
 Q    312 311  96     0.825651258099    26.24050025    40.74671916
 Q    155  57  56     2.710055349988    52.95234752   335.83585980
 Q    314 155  57     1.584329511181    59.86755520   299.38482012
 Q    315 314 155     0.853580693315    22.88561528    15.19396866
 Q    134  78  77     2.268854336444    48.02284184   191.20289203
 Q    317 134  78     1.464172121029   123.94727663   296.15305467
 Q    318 317 134     0.808146026409    26.81776327   102.73661572
 Q    224 149 144     3.832388289305   158.82952172   288.74915381
 Q    320 224 149     1.536554587380    77.27209749    36.75446244
 Q    321 320 224     0.831203946093    25.68414463   353.15104914
 Q    173 128 102     2.147859399495   111.76530799    22.25490733
 Q    323 173 128     1.506452787179    85.09962967   130.11071716
 Q    323 173 128     0.820792300159    62.45741916   140.55116491
 Q    280 279 278     2.734538352264    96.42767418   239.17971965
 Q    326 280 279     1.470000000000   150.39507077   338.71164419
 Q    327 326 280     0.827163828996    27.43296196    87.94930784
 Q    189 188 177     2.079807683417    98.54368044   133.77552004
 Q    329 189 188     1.422251735805   124.25978036   226.75029569
 Q    329 189 188     0.800624756050   133.62295910   192.80340933
 Q    321 320 224     2.326069646421    97.96239373   183.52124537
 Q    332 321 320     1.418203088419   114.43118509    49.39819407
 Q    332 321 320     0.807774721070   109.89828638    80.36680210
 Q     91  89  18     2.554584114881   142.42230755   249.92373805
 Q    335  91  89     1.486606874732    77.54580861   195.48020925
 Q    336 335  91     0.826680107418    26.16663009   325.15969482
 Q    218  93  92     3.973990437834   137.43309633   314.17251389
 Q    338 218  93     1.544797721386   169.55066629   341.66196823
 Q    339 338 218     0.838629834909    23.26191548   150.18187284
 Q    163 162 161     2.047901364812   102.33434629   130.54434981
 Q    341 163 162     1.462908062730   177.91080057   147.23827067
 Q    342 341 163     0.808022276921    27.74068416   113.25188256
 Q    184 182 183     2.098642418327   106.08085967   232.68964515
 Q    344 184 182     1.366052707621   126.79464664   333.48531765
 Q    344 184 182     0.780640762451   155.60337593   345.09150402
 Q    167 101  26     2.089282173379    75.23008199   304.81023218
 Q    347 167 101     1.524467120013    85.80841862   332.14150494
 Q    347 167 101     0.828794305000    96.51595206   308.02544632
 Q    133 132 131     3.872905885766    92.10035825   237.78263510
 Q    350 133 132     1.470578117612    24.59451406   233.50172219
 Q    350 133 132     0.828854631404    13.22828509   330.03312829
 Q     83  28  26     2.089042843026   104.20987592   156.25364825
 Q    353  83  28     1.537985695642   130.34250998   301.82242972
 Q    354 353  83     0.840476055578    23.92202147   167.79497725
 Q    346 344 184     2.359533852268   102.24617066   106.24761469
 Q    356 346 344     1.501266132303   150.48848039   130.73706446
 Q    357 356 346     0.823771813065    25.42757306    72.44084969
 Q     47  17   2     3.140923431095   119.27447778   257.55144241
 Q    359  47  17     1.538213249195    15.05870799    46.28459329
 Q    359  47  17     0.829819257429    38.25529273    48.47581095
 Q    297 296 166     2.816913204201   121.71960681    71.89738088
 Q    362 297 296     1.506054447887    48.09145868   354.19313706
 Q    362 297 296     0.816333265278    29.54134837   321.05630635
 Q    164  46  44     2.846910606254   107.60685099   262.15308112
 Q    365 164  46     1.436871601779    68.64935604   311.38267962
 Q    365 164  46     0.804735981549    42.16244907   300.69822988
 Q    188 177 176     2.406200324163   119.89494612   162.19747052
 Q    368 188 177     1.450896274721    67.45743373   297.89095064
 Q    369 368 188     0.810185164021    27.42352736    25.51452108
 Q    178 177 176     1.893858495242    89.51532089   115.58359712
 Q    371 178 177     1.537367880502   117.69746149   266.40139529
 Q    371 178 177     0.851997652579   140.53546915   250.54436306
 Q    122  99  98     2.078557191900    59.50048273    29.65959613
 Q    374 122  99     1.473533168951    81.07444701   138.83061327
 Q    374 122  99     0.815475321515    69.26184117   162.99545915
 Q    267 266 153     2.232957679850   142.58736734   260.83182482
 Q    377 267 266     1.520855022676   110.20477525   130.89363267
 Q    378 377 267     0.828794305000    23.91067348   330.88300492
 Q    243 242 197     4.645524728166   125.44700591   266.59904790
 Q    380 243 242     1.570382119104    55.64353535   171.95413377
 Q    381 380 243     0.838212383588    23.95849070   307.53909395
 Q    123 122  99     2.344120304080   127.55276216   120.00649060
 Q    383 123 122     1.578797010385    67.25797023   127.47170867
 Q    383 123 122     0.854224794770    53.03144414   151.25425703
 Q    330 329 189     2.923884402640    91.44684303   102.13212491
 Q    386 330 329     1.610869330517    54.84009138   236.24147182
 Q    387 386 330     0.861336171306    22.36829764   160.26921905
 Q    183 182  80     2.068767749169   129.73619371   326.66631171
 Q    389 183 182     1.570795976567    90.03702631   121.89150063
 Q    390 389 183     0.850000000000    24.60935422     3.67288766
 Q     51  50  12     2.129718291230   152.82071263    27.71835506
 Q    392  51  50     1.615580391067    86.44747288   224.56954597
 Q    393 392  51     0.865909926032    21.82232761   323.65201205
 Q    119  71  40     2.781528356857    68.19787918    72.17213359
 Q    395 119  71     1.537205256301    61.75016386    21.76706026
 Q    395 119  71     0.832225930863    52.53111376    50.29236184
 Q    153 152 120     2.652847526715   159.51314650   240.79778100
 Q    398 153 152     1.447584194443    67.05985336     4.20350125
 Q    399 398 153     0.785175139698    25.84729942   310.47491788
 Q    365 164  46     2.637138600832   128.37673133    50.94133162
 Q    401 365 164     1.574484042472    78.03917226   206.60362541
 Q    401 365 164     0.842258867570    54.57380329   202.31937377
 Q    398 153 152     2.051925924589    92.94426559   128.52096491
 Q    404 398 153     1.605926523848    88.38971242   190.39663340
 Q    405 404 398     0.858428797280    22.74160367   303.71929637
 Q    223 221 222     1.969187649768   103.73630243   144.81790019
 Q    407 223 221     1.546673850558   140.03704504   306.07504102
 Q    407 223 221     0.830602191184   158.41397509   338.01412189
 Q     74  20   8     2.175775723736   112.15122990    83.92764662
 Q    410  74  20     1.529378958924   102.62310832    85.23586564
 Q    410  74  20     0.834266144585   126.98418430    87.39693844
 Q    352 350 351     2.104875293218    91.84927583   219.27292927
 Q    413 352 350     1.504725888659   141.67983339   278.74219183
 Q    414 413 352     0.838152730712    26.32457928   162.24158111
 Q    404 398 153     2.146765008099   124.28214999   332.88548568
 Q    416 404 398     1.555281325034    88.92054261   115.38084093
 Q    416 404 398     0.834925146345    72.85432159    98.48911427
 Q    390 389 183     2.174626404696    76.83311883   262.61886348
 Q    419 390 389     1.505888442083   136.90012558   186.59860128
 Q    419 390 389     0.808640834982   115.72944074   202.03458373
 Q     68  33  32     1.909240686765   158.92067757   275.48282531
 Q    422  68  33     1.540129864654   131.60362666    47.70041811
 Q    423 422  68     0.842674314311    24.70921524   176.29918427
 Q    132 131 133     2.516525382348   147.21151221    14.84260204
 Q    425 132 131     1.518881167175    77.87892998   113.52653948
 Q    425 132 131     0.836002392341    72.89453714   140.50087923
 Q    280 279 278     1.984061490983   113.73028164   164.57499364
 Q    428 280 279     1.438436651368   136.71977143   344.08532109
 Q    428 280 279     0.801061795369   162.06225461   317.20478560
 Q    330 329 189     1.954149431338   121.29769521   292.19255145
 Q    431 330 329     1.469319570413   167.60094646   193.93282432
 Q    432 431 330     0.810308583195    26.08836551   187.11606913
 Q    363 362 297     2.573810404828   133.58834080   177.36331331
 Q    434 363 362     1.551096386431    68.92906135   239.49512188
 Q    434 363 362     0.830782763423    47.77919497   254.76113796
 Q    382 381 380     2.233517405350    90.13465804   226.27696186
 Q    437 382 381     1.529117392485   106.43876196    48.07701618
 Q    437 382 381     0.825287828579   130.15245320    37.46923101
 Q    338 218  93     2.393491173997    60.60369660   167.11259608
 Q    440 338 218     1.508840614512   174.21431940   344.27273152
 Q    440 338 218     0.817924201867   157.43327102    89.59946086
 Q    314 155  57     2.885775459040   102.94846480   128.29735308
 Q    443 314 155     1.618672295432   163.52737586   286.19973863
 Q    443 314 155     0.865852181380   154.97014941   347.66758908
 Q    211 209 204     1.859731163367   121.05681334    44.53774545
 Q    446 211 209     1.583666631586   149.79005741   278.12535607
 Q    447 446 211     0.852936105462    22.75856854   168.23559874
 Q    318 317 134     2.773247194175   164.49301735   254.23637602
 Q    449 318 317     1.509205088780    47.18381833   110.57147748
 Q    449 318 317     0.828552955459    30.71236465    80.38219821
 Q    172 170  48     2.086456325927   112.34095847   237.20254424
 Q    452 172 170     1.543048929879   136.70603482   252.25990415
 Q    453 452 172     0.828794305000    25.16381283   105.64465744
 Q    245  60  59     2.390899412355    97.53378545   122.49122865
 Q    455 245  60     1.459931505243    64.11967285   351.42483276
 Q    455 245  60     0.814432317630    45.49292733    17.97150737
 Q    415 414 413     2.253308678366    83.68309268   276.38408876
 Q    458 415 414     1.480844353739   147.72027560   210.08761982
 Q    459 458 415     0.837436564762    27.95617201   108.05217646
 Q    298 297 296     2.522419473442   104.17292854   235.72724969
 Q    461 298 297     1.504293854272   157.92506060    31.50062373
 Q    461 298 297     0.832225930863   133.53350937    47.04265158
 Q    301 300 299     3.040361820573   106.88477081   192.94424465
 Q    464 301 300     1.564416824251   145.70965689   242.70197565
 Q    465 464 301     0.847643793111    23.56322328   118.84079585
 Q    439 437 382     2.033076486510   132.45579495   187.67547701
 Q    467 439 437     1.658945448169   148.20687970   164.56370466
 Q    468 467 439     0.869540108333    20.24533980   228.21591596
 Q    352 350 351     2.558163403694    84.48170593   129.49871423
 Q    470 352 350     1.469727865967   145.41794589   326.19242088
 Q    471 470 352     0.829819257429    28.41252825    90.52141350
 Q    186 185 161     3.129552683691   119.30673182   262.79628124
 Q    473 186 185     1.435479014127    77.59449616   128.80932145
 Q    474 473 186     0.790063288604    27.93190113   100.87466742
 Q    308 122  99     2.125111761767    58.79617899   194.02936225
 Q    476 308 122     1.508708056584   120.12623018    56.60429826
 Q    476 308 122     0.818962758616   145.70987102    65.61780093
 Q    184 182 183     2.055577777658   116.04462879   160.01314076
 Q    479 184 182     1.361359614503   157.90110374   323.09847264
 Q    479 184 182     0.779871784334   170.05518509   104.50067568
 Q    196 195 194     2.146881459233   112.92186277   119.97235760
 Q    482 196 195     1.570382119103   130.05304806   325.36968426
 Q    482 196 195     0.860755482120   154.08376476   310.39440440
 Q    239 132 131     2.408277392661    57.29521120   108.17174448
 Q    485 239 132     1.514001321003    77.84852893   245.34406396
 Q    485 239 132     0.803118920210    67.48270694   269.11801541
 Q    420 419 390     2.073378884816   150.69842168   227.69452874
 Q    488 420 419     1.459109317358    97.70675415   240.81481533
 Q    488 420 419     0.809506022214    75.08851721   228.26774945
 Q    242 197  73     2.247242755022    53.92983446   284.63415415
 Q    491 242 197     1.451998622589    68.25428133   267.23557578
 Q    492 491 242     0.812280739646    28.40861611    67.02579667
 Q    109 107 102     2.845505227547   136.29069001   217.56331861
 Q    494 109 107     1.514628667364    63.76797638   129.19112885
 Q    495 494 109     0.828552955459    24.62695630    13.47559488
 Q    202 201 200     2.076728195985   110.83914185   245.01180411
 Q    497 202 201     1.572068700789    98.20267471    45.53615167
 Q    498 497 202     0.851528038294    24.75975786   147.74265262
 Q    304 303 302     1.942240973721   104.82915292   110.64689826
 Q    500 304 303     1.508840614512   135.62836753   300.13707195
 Q    501 500 304     0.822860863087    24.74113488   184.26637183
 Q    195 194 156     2.418760012899   127.51461702   144.69223265
 Q    503 195 194     1.578955350857    76.53632362   126.69364823
 Q    504 503 195     0.841605608346    24.67709052    85.34538232
 Q    233 100  98     2.471537982714   155.29202046    11.34317043
 Q    506 233 100     1.532383763944    60.24203538   354.11936700
 Q    506 233 100     0.830602191184    43.47548671    15.53519204
 Q    208 206 129     2.039950979803   146.06077148   111.83976747
 Q    509 208 206     1.525680176184   163.15688893   334.41733139
 Q    509 208 206     0.834625664595   167.77711452   217.70037958
 Q    448 447 446     1.867217180726    95.71163045   276.14386953
 Q    512 448 447     1.527154216181   162.85419989   206.30525866
 Q    512 448 447     0.826377637645   172.75295822    28.85727798
 Q     53  13  10     1.862632545619   126.48012819   177.17647580
 Q    515  53  13     1.460136979876   144.78582640   140.55506616
 Q    515  53  13     0.817496177361   169.50055388   174.61635540
 Q    147 146  64     2.777858887705   125.86366317   222.28809974
 Q    518 147 146     1.522629304854    66.17120203    86.85581806
 Q    519 518 147     0.839642781187    25.07227900   267.06562077
 Q    301 300 299     2.046216019877   117.75996880   244.47697704
 Q    521 301 300     1.528757665557   151.16067853   211.94922958
 Q    522 521 301     0.832646383527    24.93093313   127.96115789
 Q    127 126 125     2.149185892379    97.22196139   156.13419981
 Q    524 127 126     1.535512943612    97.91260075   307.72520397
 Q    525 524 127     0.846226919922    25.65447331   184.50609630
 Q    381 380 243     2.367952702230   136.17483310   332.30195132
 Q    527 381 380     1.546221200217    52.17791087     0.08300024
 Q    527 381 380     0.836660026534    75.94302667     4.04216922
 Q    289 288 287     2.082402458700    97.33229769   150.62225177
 Q    530 289 288     1.538050714378   140.87864807   303.85754297
 Q    530 289 288     0.830782763423   164.38837566   310.64357341
 Q    249 248 190     2.026968179326   110.21580638   110.70134154
 Q    533 249 248     1.578765340385   128.16189137   125.98865719
 Q    534 533 249     0.827707677867    22.63541923    15.51294621
 Q    466 465 464     2.152463704688   119.71896419   130.67468720
 Q    536 466 465     1.566045976337   116.48159590   221.08614511
 Q    537 536 466     0.846463230152    23.15674555   181.53622492
 Q    143  58  56     2.234658810646   118.95760514   256.44492844
 Q    539 143  58     1.465673906433   167.37582610    25.37756776
 Q    540 539 143     0.816394512475    27.36164339   291.51599317
 Q    218  93  92     2.184902743831    99.05080489   302.37106067
 Q    542 218  93     1.583003474412    70.94472142   207.87583682
 Q    543 542 218     0.845340168216    22.46795799   269.49609895
 Q    490 488 420     2.251865892987   118.09262148   269.47081565
 Q    545 490 488     1.497497913187   131.34221161    71.98782565
 Q    546 545 490     0.818107572389    26.60430458   208.31913320
 Q    332 321 320     2.663137247684    81.67602466   301.51616455
 Q    548 332 321     1.460171222837    67.86340913   290.01348848
 Q    549 548 332     0.820365772080    27.34709156   339.61729311
 Q    391 390 389     2.230336297512    92.24914696   125.85107078
 Q    551 391 390     1.485698488927   151.90653539   203.27285801
 Q    552 551 391     0.801560977094    25.11382209   208.89339506
 Q    487 485 239     1.857390642810   112.80586834   130.27877209
 Q    554 487 485     1.531633115338   136.89718236   331.16033970
 Q    555 554 487     0.841961994392    24.87920162   156.65109270
 Q    415 414 413     2.117073451725   103.30639177   202.36302298
 Q    557 415 414     1.535740863557   128.11446650   168.58288714
 Q    557 415 414     0.834445923952   152.11070266   176.08406205
 Q    153 152 120     2.745432570653    94.11603837    78.95431339
 Q    560 153 152     1.470340096712    55.36940411   280.44604437
 Q    560 153 152     0.829759001156    81.31473985   291.48561755
 Q    373 371 178     1.900105260242    87.22417207   273.21841037
 Q    563 373 371     1.557080601639   145.66192490   213.87726124
 Q    564 563 373     0.851469318296    26.03220432   109.27152450
 Q    349 347 167     2.034526972050   119.09763398   187.84220725
 Q    566 349 347     1.632329623575   144.51507101   105.87408946
 Q    566 349 347     0.874585616163   153.08320791    63.52865834
 Q    113  52  50     2.097927548797   127.48721931   240.03479757
 Q    569 113  52     1.534959282848   142.84380520   304.14777257
 Q    569 113  52     0.843445315358   162.40442853   266.73183315
 Q    463 461 298     2.144504604798   114.10167365   348.22204347
 Q    572 463 461     1.540714120140   125.01406088   182.08863142
 Q    573 572 463     0.836062198643    24.82522362   162.25231825
 Q    480 479 184     2.012088467240   107.11908007   325.07432978
 Q    575 480 479     1.567769115654    87.54175875   152.34464967
 Q    575 480 479     0.852760224213    66.86308935   138.36099476
 Q    138 137  39     2.886018017962   134.35625945   308.68417118
 Q    578 138 137     1.560416611037    88.80778671    71.25575368
 Q    578 138 137     0.836002392341    86.33803297    46.91452451
 Q    193 191 111     2.361588448481   116.73997888   135.98906225
 Q    581 193 191     1.616817862346   149.13468655   140.20292212
 Q    582 581 193     0.870976463517    22.54425991   256.96302200
 Q    386 330 329     2.446589462905   101.53443347    94.21371456
 Q    584 386 330     1.541557653803    78.26934584   306.38972358
 Q    584 386 330     0.820792300159    60.85526810   291.92337318
 Q    395 119  71     2.962870230030    94.90525334   230.67251271
 Q    587 395 119     1.516113452219    50.75893216    26.64419825
 Q    588 587 395     0.828613299435    24.70362074    41.16720143
 Q    299 243 242     2.519622987671    42.69043234    29.48475251
 Q    590 299 243     1.588049117628    58.13595977    98.10680244
 Q    590 299 243     0.838152730712    37.12971020    84.74574128
 Q    574 573 572     1.921743999600   103.87892169   265.74249231
 Q    593 574 573     1.476753195358   139.74971346   141.67474002
 Q    593 574 573     0.825166649835   160.55394491    97.56521096
 Q    362 297 296     2.383400931442   146.17559430    90.96316304
 Q    596 362 297     1.609751533623    78.33859079   147.72606995
 Q    596 362 297     0.873269717785    61.25649521   164.09590471
 Q    206 129 128     2.204858272089    91.84578192   239.79120921
 Q    599 206 129     1.422005625868    95.99209383    12.72296961
 Q    600 599 206     0.797621464104    28.04932400   314.05372128
 Q    542 218  93     2.101642215031   120.26774536   334.51052376
 Q    602 542 218     1.522727815468    95.89172659    86.11346853
 Q    602 542 218     0.837735041645    70.75550558    93.15649871
 Q    328 327 326     2.091817391648   111.99026180   112.04979126
 Q    605 328 327     1.492682149689   172.99331081    89.02487352
 Q    606 605 328     0.808084154033    25.96062527   288.37301625
 Q    313 312 311     1.813008549346    90.64687753   131.40927883
 Q    608 313 312     1.512415286884   156.44248873    71.68472862
 Q    609 608 313     0.830541991714    26.79988162   179.35189283
 Q    231 230 138     2.339786315030   132.36602631   159.57003165
 Q    611 231 230     1.597059798505    80.69033125   236.59293425
 Q    611 231 230     0.862902080192    61.87992519   251.87332278
 Q    377 267 266     2.688401011754    97.36466967   278.52159478
 Q    614 377 267     1.593110165682    55.05846781   138.75065028
 Q    615 614 377     0.854926897460    22.92677734   344.98462960
 Q    160 158  57     1.911857735293    94.49779622    87.16031744
 Q    617 160 158     1.646997267757   152.67225459   259.38590311
 Q    618 617 160     0.862148479092    22.50721742   175.10345122
 Q    139 138 137     1.968095526137   105.63414594   165.08519117
 Q    620 139 138     1.532905737480   140.93439499   284.29663666
 Q    620 139 138     0.836779540859   161.38431617   248.72084169

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.121380667894     0.00000000     0.00000000
 H      1   2   0     1.983852460128   115.50764422     0.00000000
 C      1   2   3     3.020844111565   105.10391889   231.96342129
 H      4   1   2     2.114552035950   101.96720791   194.68633822
 H      4   1   2     1.957121398930   107.30631373   304.23020996
 C      4   1   2     2.905818794138   114.61643944    70.06984365
 H      7   4   1     1.939065288324   106.87792004    63.86947616
 H      7   4   1     1.979798169431   116.08670369   314.91878329
 C      7   4   1     2.933765588544   116.54341254   177.07204352
 H     10   7   4     2.079557536339   110.19572131   329.50904885
 H     10   7   4     2.049024391593   114.78180613   201.05677819
 O     10   7   4     2.811122450447   106.86213596    82.84531970
 H     13  10   7     1.804168955782   103.07525693   184.11225820
 O      1   2   3     2.733578830419   101.27150623   111.23413026
 H     15   1   2     1.854436696509   114.93672769   168.01944610
 O      2   1   3     5.956025866166   133.41503694   333.18680584
 H     17   2   1     1.838189753995    62.63363072   125.53179698
 H     17   2   1     1.842458753156    98.20767252   227.96360875
 O      8   7   4     5.011659165879   135.76896467   282.83859508
 H     20   8   7     1.772216562796    63.54522682   193.45371942
 H     20   8   7     1.905627418301    72.60777381   307.36073864
 O     22  20   8     3.895266035698   132.87112979   279.34440223
 H     23  22  20     1.811871939990   112.27984093   330.91107547
 H     23  22  20     1.814629138016   116.66536417    96.84065864
 O     11  10   7     5.267863696993   137.09190163   140.17589372
 H     26  11  10     1.840034400474    72.28329739   201.64134613
 H     26  11  10     1.813054109716   101.84309695   305.02881269
 O     16  15   1     4.544545798912   131.13610362   284.07758201
 H     29  16  15     1.836634930495    89.97058368   293.73926979
 H     29  16  15     1.737931718919    73.30146447   196.32817097
 O      6   4   1     5.863939251794   162.45325204   344.26334019
 H     32   6   4     1.845170246533   117.12644744    44.62126452
 H     32   6   4     1.779255181101    71.75534345   303.47919939
 O     25  23  22     4.055257179567   146.17575960   161.08262243
 H     35  25  23     1.766767612109   134.10304584   193.97575341
 H     35  25  23     1.927335380427    90.67542081   296.62416804
 O     31  29  16     3.936803461911   145.24923205   343.54031929
 H     38  31  29     1.780559289604    84.33392827   218.04383343
 H     38  31  29     1.784165692220   132.98330640   327.27585695
 O     36  35  25     3.404130648885   148.53924799   275.10225234
 H     41  36  35     1.817873324128   101.19704675   153.73523285
 H     41  36  35     1.886226900783   155.36523673   350.21976117
 O     27  26  11     4.012409714107   168.80448758   143.78540614
 H     44  27  26     1.856361384828   118.34845424   257.79281536
 H     44  27  26     1.853666261621   106.85220157    13.84414273
 O     17   2   1     5.711038767467   148.97446731    53.03493227
 H     47  17   2     1.829133857453   108.25036810    15.99269620
 H     47  17   2     1.845170246533    13.48018288   101.90159303
 O     12  10   7     4.596581594829   138.26012738   117.82146941
 H     50  12  10     1.812266082249   119.61358818    71.49557323
 H     50  12  10     1.874737858053    90.69095277   177.51707205
 O     13  10   7     5.026280768196   128.16072512   333.01844587
 H     53  13  10     1.817480397868   107.99767792   305.96464726
 H     53  13  10     1.905346303936    10.94464090   212.48504887
 O     42  41  36     3.850267725549   162.32697361   141.97505463
 H     56  42  41     1.869492225092   120.24552278   284.89173523
 H     56  42  41     1.814530738800   109.55408237    42.13155412
 O     32   6   4     5.559553731493   131.29187663   189.85446565
 H     59  32   6     1.839646207558   137.57469651    54.16923849
 H     59  32   6     1.709236134350    23.21178514    29.14756982
 O     38  31  29     4.907106108415    88.79673456   101.96321753
 H     62  38  31     1.903752538451    11.66209710   190.35257478
 H     62  38  31     1.796035325138   116.15524680    82.70981711
 O     24  23  22     5.842463571346    86.78786336   264.96555663
 H     65  24  23     1.835467948530    87.81863317   165.39540167
 H     65  24  23     1.816202800437    23.04917871   332.77486341
 O     33  32   6     5.178849547943   111.81734187   314.52421637
 H     68  33  32     1.878638709904    85.11718383    23.48892880
 H     68  33  32     1.822973658574    19.38168576   167.50776865
 O     40  38  31     3.658121287556   160.98199849   312.54222760
 H     71  40  38     1.884995898382   115.99431303   127.93114698
 H     71  40  38     1.906751461311   110.60221411     2.86402383
 O     20   8   7     5.373538522696   155.04306453   195.58015139
 H     74  20   8     1.838578254423     8.74873699   207.54590477
 H     74  20   8     1.728143959120    91.88198455     4.77918550
 O     24  23  22     3.833024269693   160.26012685   179.78679977
 H     77  24  23     1.810688998445   113.13805819   106.64124147
 H     77  24  23     1.891048479556   110.50783903   234.20775205
 O     72  71  40     3.153182326892   170.41919521   271.14158162
 H     80  72  71     1.882626323721   116.17981778   343.49808625
 H     80  72  71     1.792851215687   108.94290526   111.90162193
 O     28  26  11     3.529186878444   151.52964831   306.51634576
 H     83  28  26     1.921675876154   110.62267033   269.81270444
 H     83  28  26     1.767070772396   101.72220654    15.65214962
 O     50  12  10     4.905759616946    73.77361465   328.79981487
 H     86  50  12     1.850967214150     6.91023154    43.05288231
 H     86  50  12     1.893596109828    93.12256590   287.84236386
 O     18  17   2     4.040480184282   140.35126437   148.44711464
 H     89  18  17     1.895481035748   107.01585563   189.61227687
 H     89  18  17     1.810688998445   116.25878198    78.71110900
 O     21  20   8     3.361535443867   168.05326590   221.07077487
 H     92  21  20     1.811181984650   142.55535654   229.12300297
 H     92  21  20     1.759983426236   114.19519308    25.84902478
 O     28  26  11     5.180573130894    93.32387948   195.52710405
 H     95  28  26     1.946509650056   125.89477644   311.66344761
 H     95  28  26     1.830695051684    25.60952226     6.97028561
 O     30  29  16     3.535000320917   167.34217654    58.10531058
 H     98  30  29     1.823561240752   131.07230835   262.88843884
 H     98  30  29     1.842749461142   131.17740452    98.97190622
 O     26  11  10     5.221494890929   125.77857955    36.73826169
 H    101  26  11     1.826105245437   113.57750703    80.50960242
 H    101  26  11     1.829621873752    29.14960687    18.60990466
 O     82  80  72     4.074934907236   162.77855826   359.14987538
 H    104  82  80     1.814235509131   105.22038043   317.94448521
 H    104  82  80     1.766666547119    98.86298356   212.23413216
 O    102 101  26     5.421143097947   114.75469980    20.18537285
 H    107 102 101     1.845460527389    52.23849955     8.11586935
 H    107 102 101     1.825518482102   156.75934531    13.42101960
 O     33  32   6     3.152729283452   170.94167607    79.42366715
 H    110  33  32     1.867007340918   117.31995909   104.84485616
 H    110  33  32     1.871973810800   135.35306236   319.74214701
 O     52  50  12     2.998954293249   176.29459948     6.48888928
 H    113  52  50     1.858956553071    97.85294804   354.22783115
 H    113  52  50     1.780358719703   130.07745707   119.42591755
 O     19  17   2     4.218832110292   151.32432663     9.84588437
 H    116  19  17     1.798916056197    97.93263823    37.02188758
 H    116  19  17     1.857803592518    77.28709410   288.61711987
 Q     71  40  38    10.750814572810    88.41820699   223.79300033
 Q    119  71  40     2.962774803352    79.16177070   257.32237548
 Q    119  71  40     1.577100718357    97.04589391   243.67033114
 Q     99  98  30     4.300611483180   126.47752879   244.26965391
 Q    122  99  98     2.802470865021    98.23134751   235.30847335
 Q    122  99  98     1.547384564176    84.97577854   212.00210561
 Q     89  18  17     6.436868808075   119.77771901   334.72195940
 Q    125  89  18     2.969817501843    17.11350677   345.60641788
 Q    126 125  89     1.604487662295    22.90881673   215.27243059
 Q    102 101  26     4.842199672239   143.67769284   146.78004618
 Q    128 102 101     2.869211707871    95.08898547   131.46930393
 Q    128 102 101     1.561055624025    68.45287221   134.60205493
 Q    115 113  52     9.944449244476   127.54476413    75.62961624
 Q    131 115 113     2.925903927304     9.40183457   207.77274507
 Q    132 131 115     1.589618034561    24.38973976   199.11429569
 Q     78  77  24     6.681030468902   141.16304063   116.39769960
 Q    134  78  77     2.838429043223   138.38740434   319.35193382
 Q    134  78  77     1.565852206856   115.94524004   338.43511602
 Q     39  38  31     7.208605497711   138.62900341   262.97540944
 Q    137  39  38     3.179067577727   134.72381324   259.78279177
 Q    138 137  39     1.661025199021    20.27211876    81.78112972
 Q    125  89  18     4.113530568554   151.27190659   102.91096548
 Q    140 125  89     2.976303663062    74.47581994    90.28882615
 Q    141 140 125     1.605600113141    23.77742997   306.89989674
 Q     58  56  42     8.755246179985   130.21585659   294.60574938
 Q    143  58  56     3.092518197981    47.40988603     0.40879989
 Q    144 143  58     1.614693300655    23.69830976   309.90546797
 Q     64  62  38     5.111141544294   165.55141605    39.56424665
 Q    146  64  62     2.942637945025    66.17338360   144.60225416
 Q    146  64  62     1.612147947925    52.12230057   168.86102670
 Q    144 143  58     5.759791017110   115.46737752   217.22648071
 Q    149 144 143     2.842200876535   124.34665290   123.81262278
 Q    150 149 144     1.578458727264    26.32550250   259.39053395
 Q    120 119  71     7.096267612913   105.05847342   130.84179728
 Q    152 120 119     2.712925483493    99.23207459   283.98090483
 Q    152 120 119     1.547384564176    70.54390801   280.56895399
 Q     57  56  42     6.553127755673   160.41715347   240.80393443
 Q    155  57  56     2.888809698508   142.03054498   105.28980097
 Q    155  57  56     1.578911137342   130.22719907   138.23001717
 Q     57  56  42     4.975796397498   141.44688557    74.02432221
 Q    158  57  56     2.961147186523    71.14798779   216.44247670
 Q    158  57  56     1.633493086703    58.57182959   240.67846019
 Q    127 126 125     6.331738842611   100.55458320   260.66521141
 Q    161 127 126     3.074799866673    20.53523895   253.85509746
 Q    162 161 127     1.651430360178    22.01011610   167.15880538
 Q     46  44  27     5.093504315969   124.98947666   136.87728365
 Q    164  46  44     2.855488118980    72.81585921    13.10805373
 Q    165 164  46     1.560712446879    26.46445400    99.17594120
 Q    101  26  11     4.793874300389   134.02533323   297.85250997
 Q    167 101  26     3.156578080103   138.26854181    70.42364698
 Q    167 101  26     1.654023213315   117.67570846    57.59163035
 Q     48  47  17     4.513281630356   119.47840638    86.39471927
 Q    170  48  47     2.976003689904    83.71891697   194.28171555
 Q    170  48  47     1.604042465932    71.54948549   174.16214663
 Q    128 102 101     6.925736711932    82.75634735   355.90928539
 Q    173 128 102     2.785920381021    87.76190458   211.03639615
 Q    173 128 102     1.529744685744    70.60927894   230.16846259
 Q    125  89  18     4.416706794765    63.03540386   200.01706403
 Q    176 125  89     2.904896946033   103.33081146   230.70842282
 Q    177 176 125     1.592423674138    25.01024672   157.14691461
 Q    145 144 143     3.937529073098    94.61337700   213.66701135
 Q    179 145 144     3.007515617083   159.46333728    70.64080526
 Q    179 145 144     1.623955479690   168.29957093   344.79719067
 Q     80  72  71     4.635995455917   102.08035074   207.24122327
 Q    182  80  72     2.769142028952   152.73069431   248.43471923
 Q    182  80  72     1.504796407659   175.49214505   119.88678763
 Q    161 127 126     4.993277255930   133.29078739    89.83277141
 Q    185 161 127     3.054290873014    89.85376502   348.96450583
 Q    185 161 127     1.620102673598    76.00082560     6.67920522
 Q    177 176 125     5.810469981937   116.24459921   126.51693533
 Q    188 177 176     2.787650308864    41.44272122   353.85353912
 Q    188 177 176     1.563569954941    68.36701717   346.16276642
 Q    111 110  33     9.107891857468   119.47656240   226.37835647
 Q    191 111 110     2.928221958508    19.73235449   143.72903005
 Q    191 111 110     1.611261665314    17.46169362   228.46550430
 Q    156 155  57     5.939454633053    81.50581535   214.30651583
 Q    194 156 155     2.864602929659    59.11043174   109.29118131
 Q    195 194 156     1.556244257462    24.22980497   153.74308222
 Q     73  71  40     4.516761721155   130.94592705   180.57838798
 Q    197  73  71     2.955111167391    73.16815179   123.95304550
 Q    197  73  71     1.633165130919    71.03854819   152.49065284
 Q    168 167 101     6.727557740938    78.84570725   182.55553581
 Q    200 168 167     2.849541591459    45.81151409   230.53180435
 Q    201 200 168     1.553143365487    27.90809172    21.64363868
 Q     84  83  28     4.521345020907   152.08786937   253.36008068
 Q    203  84  83     2.871202401806    66.55585630   178.72762310
 Q    204 203  84     1.575061509622    24.52786600    27.27030420
 Q    129 128 102     4.339997881397   117.80001301   219.60587520
 Q    206 129 128     2.834400221969    93.08524252    48.33767600
 Q    206 129 128     1.575288218729   109.10780637    70.73005008
 Q    204 203  84     5.489125855735   101.73350266   187.57402680
 Q    209 204 203     2.937658139341   100.40340821    41.76197880
 Q    209 204 203     1.592872117874    93.93916753    64.80746755
 Q    120 119  71     6.296844238756   100.69811821   273.44729310
 Q    212 120 119     2.928770697180    28.99975744     0.60720561
 Q    212 120 119     1.608488884624    51.56197895    18.71827759
 Q    139 138 137     5.032280731129   112.11788056   242.50095791
 Q    215 139 138     2.850481341589   107.41642538   172.36286417
 Q    216 215 139     1.555555704553    24.86149668   180.53097112
 Q     93  92  21     5.437586388416   139.85686663   203.16539463
 Q    218  93  92     2.991144580811    59.84411363   110.57336471
 Q    218  93  92     1.590179558488    40.89180516   130.56681051
 Q     44  27  26     3.220805227792    91.69908072   149.64810538
 Q    221  44  27     2.822405779815   146.24717949    58.89378819
 Q    221  44  27     1.520378336031   171.73110821    87.38031399
 Q    149 144 143     4.104927119228    99.76721541   258.90632011
 Q    224 149 144     2.819557517423    72.43157336   339.90162450
 Q    225 224 149     1.561284366883    27.79428317    69.22272194
 Q    129 128 102     9.074346048561   140.90792071    98.31566070
 Q    227 129 128     2.952451409634    41.27437352   141.58258625
 Q    228 227 129     1.621865092040    24.71308842   179.73471797
 Q    138 137  39     5.463041046084    88.87718852   247.78237383
 Q    230 138 137     2.930294432103   103.73559285     6.73498043
 Q    230 138 137     1.535802181545    84.03892987   352.84737657
 Q    100  98  30     4.806484152343   166.21364374   121.15807301
 Q    233 100  98     2.892824466813    64.07437172   215.28948341
 Q    234 233 100     1.563113104689    24.49192009    18.39022920
 Q    104  82  80     3.339045013657    86.34791127    42.13429842
 Q    236 104  82     3.046623013649   143.52270227   332.23612546
 Q    236 104  82     1.644061736511   165.72822920   334.70430580
 Q    132 131 133     6.260757081717    78.13034816   155.67890539
 Q    239 132 131     2.888624266799   132.82621065   274.19217978
 Q    239 132 131     1.562541854038   123.21717150   245.15152951
 Q    197  73  71     5.926453520959   138.08636047    77.40704255
 Q    242 197  73     2.918999958699    83.27842456    49.71797875
 Q    242 197  73     1.614693300655   108.84343027    51.82249034
 Q     60  59  32     7.513746922611    89.46710915   214.26935856
 Q    245  60  59     2.755179227474   143.54129513   343.86693912
 Q    246 245  60     1.549690652735    27.28518293   315.81000072
 Q    190 188 177     7.143164786222    91.92390356   166.69477971
 Q    248 190 188     2.835533906524    25.55541765    71.97868436
 Q    248 190 188     1.538473850938    44.04532291    36.84837696
 Q    238 236 237     4.006308540947   102.54104544   138.20051775
 Q    251 238 236     2.903667359969   125.41838778   116.18602726
 Q    252 251 238     1.605266458835    25.30623280   159.06780068
 Q    111 110  33     3.900579680156   170.51444751   150.44905130
 Q    254 111 110     2.769399935447    84.26643059   273.21865602
 Q    255 254 111     1.540329670492    27.66286674    58.24189836
 Q    252 251 238     5.422526252665    83.14838166   248.93978391
 Q    257 252 251     2.980260479025    64.73319244   211.06199782
 Q    258 257 252     1.616019719253    23.09224117   213.01396853
 Q    192 191 111     4.652719117757   125.68326925   175.39827874
 Q    260 192 191     2.885098799873    74.27753367   152.28229617
 Q    261 260 192     1.581735768633    25.97635935    55.18828619
 Q    256 255 254     7.303956520637   102.18194187   142.74940748
 Q    263 256 255     3.139619457265     3.00235510    27.27142762
 Q    263 256 255     1.646883044451    22.17293626   330.54691517
 Q    153 152 120     9.737390387385   150.10411382   206.15750475
 Q    266 153 152     2.749145625880   105.81688933   144.41267385
 Q    267 266 153     1.529861402234    27.10487713   171.34162494
 Q     76  74  20     6.311628708417    97.70671524   199.58569811
 Q    269  76  74     2.795900745953    58.30760333   182.05902099
 Q    269  76  74     1.523077061035    75.95699169   160.90401742
 Q    217 216 215     3.722376763311   102.69009707   144.61208753
 Q    272 217 216     2.997941967872   139.64007000   308.09349555
 Q    272 217 216     1.585006034648   161.68808901   306.40261932
 Q    203  84  83     4.844337915755   157.42779244   254.76708368
 Q    275 203  84     2.982895440378   133.81714372   321.98547412
 Q    275 203  84     1.594664631726   127.11037153   290.49196343
 Q    257 252 251     7.672753539389   163.80396854     8.99862051
 Q    278 257 252     2.969757378603    40.91566728     7.11221146
 Q    279 278 257     1.562998871261    21.97273839   182.47713596
 Q     59  32   6     3.370818027637   103.50476961   240.64107581
 Q    281  59  32     3.036761086689   152.78732079   134.35907784
 Q    281  59  32     1.654023213315   167.60800338    69.51644102
 Q     51  50  12     5.550843344540   153.77902031   179.44107614
 Q    284  51  50     2.782072245686   172.80654318   150.06352246
 Q    285 284  51     1.538589905240    28.72925465   199.88223382
 Q    228 227 129     5.509126995773   125.73556882    89.19383875
 Q    287 228 227     2.873937354489    52.10379039   249.46457869
 Q    288 287 228     1.531611082272    26.52197983   110.30296854
 Q    128 102 101     3.900121892504   115.10562044   315.97547190
 Q    290 128 102     2.905142800796    72.63042852   217.35187537
 Q    291 290 128     1.596566972583    24.62706953   304.30070908
 Q    248 190 188     4.982609760128   127.84775343   265.72104901
 Q    293 248 190     2.770753550690    75.58966287   297.55299162
 Q    294 293 248     1.531727656545    26.66018475    45.85071713
 Q    166 165 164     4.629597627288   121.40403098   147.58861741
 Q    296 166 165     2.769206507828   101.35115669   108.78183625
 Q    297 296 166     1.520378336031    26.79436341   224.45826525
 Q    243 242 197     8.075854684181   143.93055137    66.50758565
 Q    299 243 242     3.092980060837   120.17475675   252.84189949
 Q    300 299 243     1.630648611954    20.96992673   182.15287544
 Q    275 203  84     5.414287980825   123.23240722    74.04684621
 Q    302 275 203     2.967592130713   124.63688571   352.30281241
 Q    303 302 275     1.620984122343    24.63989812   309.20831271
 Q    245  60  59     5.516285053275    70.18006219   169.76459902
 Q    305 245  60     2.975103588958   148.90625074   329.92153590
 Q    306 305 245     1.617345050027    23.27252396   157.45357328
 Q    122  99  98     6.532250524918   158.60833347   143.60914047
 Q    308 122  99     3.059781159932    39.22535469    35.24703028
 Q    308 122  99     1.629224512260    35.48776597    71.23167662
 Q     96  95  28     4.161561396577   148.55278704   172.90039014
 Q    311  96  95     2.859986724556    76.69882179   146.77228300
 Q    312 311  96     1.560254759934    26.24050025    40.74671916
 Q    155  57  56     5.121262419246    52.95234752   335.83585980
 Q    314 155  57     2.993948882022    59.86755520   299.38482012
 Q    315 314 155     1.613033743568    22.88561528    15.19396866
 Q    134  78  77     4.287513333638    48.02284184   191.20289203
 Q    317 134  78     2.766884321668   123.94727663   296.15305467
 Q    318 317 134     1.527174666129    26.81776327   102.73661572
 Q    224 149 144     7.242164305633   158.82952172   288.74915381
 Q    320 224 149     2.903667359969    77.27209749    36.75446244
 Q    321 320 224     1.570747819550    25.68414463   353.15104914
 Q    173 128 102     4.058866039215   111.76530799    22.25490733
 Q    323 173 128     2.846783201451    85.09962967   130.11071716
 Q    323 173 128     1.551072660131    62.45741916   140.55116491
 Q    280 279 278     5.167528588482    96.42767418   239.17971965
 Q    326 280 279     2.777897416864   150.39507077   338.71164419
 Q    327 326 280     1.563113104689    27.43296196    87.94930784
 Q    189 188 177     3.930266932883    98.54368044   133.77552004
 Q    329 189 188     2.687666274165   124.25978036   226.75029569
 Q    329 189 188     1.512961524972   133.62295910   192.80340933
 Q    321 320 224     4.395634600162    97.96239373   183.52124537
 Q    332 321 320     2.680015439392   114.43118509    49.39819407
 Q    332 321 320     1.526473000727   109.89828638    80.36680210
 Q     91  89  18     4.827464363190   142.42230755   249.92373805
 Q    335  91  89     2.809279862048    77.54580861   195.48020925
 Q    336 335  91     1.562199003380    26.16663009   325.15969482
 Q    218  93  92     7.509753586329   137.43309633   314.17251389
 Q    338 218  93     2.919244625726   169.55066629   341.66196823
 Q    339 338 218     1.584780715714    23.26191548   150.18187284
 Q    163 162 161     3.869972728779   102.33434629   130.54434981
 Q    341 163 162     2.764495597665   177.91080057   147.23827067
 Q    342 341 163     1.526940813487    27.74068416   113.25188256
 Q    184 182 183     3.965859423668   106.08085967   232.68964515
 Q    344 184 182     2.581465501906   126.79464664   333.48531765
 Q    344 184 182     1.475197250008   155.60337593   345.09150402
 Q    167 101  26     3.948171124170    75.23008199   304.81023218
 Q    347 167 101     2.880825356992    85.80841862   332.14150494
 Q    347 167 101     1.566194257803    96.51595206   308.02544632
 Q    133 132 131     7.318731466549    92.10035825   237.78263510
 Q    350 133 132     2.778989900825    24.59451406   233.50172219
 Q    350 133 132     1.566308258186    13.22828509   330.03312829
 Q     83  28  26     3.947718855348   104.20987592   156.25364825
 Q    353  83  28     2.906371762652   130.34250998   301.82242972
 Q    354 353  83     1.588269567161    23.92202147   167.79497725
 Q    346 344 184     4.458872784503   102.24617066   106.24761469
 Q    356 346 344     2.836981844184   150.48848039   130.73706446
 Q    357 356 346     1.556703123536    25.42757306    72.44084969
 Q     47  17   2     5.935485092385   119.27447778   257.55144241
 Q    359  47  17     2.906801776548    15.05870799    46.28459329
 Q    359  47  17     1.568131137195    38.25529273    48.47581095
 Q    297 296 166     5.323194498966   121.71960681    71.89738088
 Q    362 297 296     2.846030449280    48.09145868   354.19313706
 Q    362 297 296     1.542646305386    29.54134837   321.05630635
 Q    164  46  44     5.379881373575   107.60685099   262.15308112
 Q    365 164  46     2.715293816972    68.64935604   311.38267962
 Q    365 164  46     1.520730615240    42.16244907   300.69822988
 Q    188 177 176     4.547059636020   119.89494612   162.19747052
 Q    368 188 177     2.741796607950    67.45743373   297.89095064
 Q    369 368 188     1.531028077766    27.42352736    25.51452108
 Q    178 177 176     3.578873892407    89.51532089   115.58359712
 Q    371 178 177     2.905204261236   117.69746149   266.40139529
 Q    371 178 177     1.610042230118   140.53546915   250.54436306
 Q    122  99  98     3.927903846384    59.50048273    29.65959613
 Q    374 122  99     2.784574138567    81.07444701   138.83061327
 Q    374 122  99     1.541025026635    69.26184117   162.99545915
 Q    267 266 153     4.219678483552   142.58736734   260.83182482
 Q    377 267 266     2.873999482257   110.20477525   130.89363267
 Q    378 377 267     1.566194257803    23.91067348   330.88300492
 Q    243 242 197     8.778769484592   125.44700591   266.59904790
 Q    380 243 242     2.967592130713    55.64353535   171.95413377
 Q    381 380 243     1.583991847042    23.95849070   307.53909395
 Q    123 122  99     4.429745399675   127.55276216   120.00649060
 Q    383 123 122     2.983493970681    67.25797023   127.47170867
 Q    383 123 122     1.614250918921    53.03144414   151.25425703
 Q    330 329 189     5.525340768233    91.44684303   102.13212491
 Q    386 330 329     3.044101872210    54.84009138   236.24147182
 Q    387 386 330     1.627689473009    22.36829764   160.26921905
 Q    183 182  80     3.909404480617   129.73619371   326.66631171
 Q    389 183 182     2.968374207978    90.03702631   121.89150063
 Q    390 389 183     1.606267213833    24.60935422     3.67288766
 Q     51  50  12     4.024584312828   152.82071263    27.71835506
 Q    392  51  50     3.053004486450    86.44747288   224.56954597
 Q    393 392  51     1.636332616844    21.82232761   323.65201205
 Q    119  71  40     5.256326828196    68.19787918    72.17213359
 Q    395 119  71     2.904896946033    61.75016386    21.76706026
 Q    395 119  71     1.572679090878    52.53111376    50.29236184
 Q    153 152 120     5.013155300542   159.51314650   240.79778100
 Q    398 153 152     2.735537683290    67.05985336     4.20350125
 Q    399 398 153     1.483765981193    25.84729942   310.47491788
 Q    365 164  46     4.983469732765   128.37673133    50.94133162
 Q    401 365 164     2.975343642502    78.03917226   206.60362541
 Q    401 365 164     1.591638593574    54.57380329   202.31937377
 Q    398 153 152     3.877578044566    92.94426559   128.52096491
 Q    404 398 153     3.034761321274    88.38971242   190.39663340
 Q    405 404 398     1.622195332331    22.74160367   303.71929637
 Q    223 221 222     3.721225364362   103.73630243   144.81790019
 Q    407 223 221     2.922789996052   140.03704504   306.07504102
 Q    407 223 221     1.569610667573   158.41397509   338.01412189
 Q     74  20   8     4.111620246696   112.15122990    83.92764662
 Q    410  74  20     2.890107387348   102.62310832    85.23586564
 Q    410  74  20     1.576534536067   126.98418430    87.39693844
 Q    352 350 351     3.977637850239    91.84927583   219.27292927
 Q    413 352 350     2.843519836186   141.67983339   278.74219183
 Q    414 413 352     1.583879119444    26.32457928   162.24158111
 Q    404 398 153     4.056797939193   124.28214999   332.88548568
 Q    416 404 398     2.939055765517    88.92054261   115.38084093
 Q    416 404 398     1.577779868917    72.85432159    98.48911427
 Q    390 389 183     4.109448348469    76.83311883   262.61886348
 Q    419 390 389     2.845716743775   136.90012558   186.59860128
 Q    419 390 389     1.528109718821   115.72944074   202.03458373
 Q     68  33  32     3.607942021726   158.92067757   275.48282531
 Q    422  68  33     2.910423654870   131.60362666    47.70041811
 Q    423 422  68     1.592423674138    24.70921524   176.29918427
 Q    132 131 133     4.755543781699   147.21151221    14.84260204
 Q    425 132 131     2.870269435932    77.87892998   113.52653948
 Q    425 132 131     1.579815568828    72.89453714   140.50087923
 Q    280 279 278     3.749332850817   113.73028164   164.57499364
 Q    428 280 279     2.718251332081   136.71977143   344.08532109
 Q    428 280 279     1.513787409595   162.06225461   317.20478560
 Q    330 329 189     3.692807249987   121.29769521   292.19255145
 Q    431 330 329     2.776611591292   167.60094646   193.93282432
 Q    432 431 330     1.531261306205    26.08836551   187.11606913
 Q    363 362 297     4.863796785762   133.58834080   177.36331331
 Q    434 363 362     2.931147377670    68.92906135   239.49512188
 Q    434 363 362     1.569951899651    47.77919497   254.76113796
 Q    382 381 380     4.220736211457    90.13465804   226.27696186
 Q    437 382 381     2.889613098412   106.43876196    48.07701618
 Q    437 382 381     1.559567977672   130.15245320    37.46923101
 Q    338 218  93     4.523042822811    60.60369660   167.11259608
 Q    440 338 218     2.851295541165   174.21431940   344.27273152
 Q    440 338 218     1.545652739835   157.43327102    89.59946086
 Q    314 155  57     5.453325301577   102.94846480   128.29735308
 Q    443 314 155     3.058847338933   163.52737586   286.19973863
 Q    443 314 155     1.636223495266   154.97014941   347.66758908
 Q    211 209 204     3.514382581483   121.05681334    44.53774545
 Q    446 211 209     2.992696221128   149.79005741   278.12535607
 Q    447 446 211     1.611815649056    22.75856854   168.23559874
 Q    318 317 134     5.240677698656   164.49301735   254.23637602
 Q    449 318 317     2.851984297715    47.18381833   110.57147748
 Q    449 318 317     1.565738173269    30.71236465    80.38219821
 Q    172 170  48     3.942831046389   112.34095847   237.20254424
 Q    452 172 170     2.915939888711   136.70603482   252.25990415
 Q    453 452 172     1.566194257803    25.16381283   105.64465744
 Q    245  60  59     4.518145103104    97.53378545   122.49122865
 Q    455 245  60     2.758870719192    64.11967285   351.42483276
 Q    455 245  60     1.539054034935    45.49292733    17.97150737
 Q    415 414 413     4.258136297300    83.68309268   276.38408876
 Q    458 415 414     2.798390275530   147.72027560   210.08761982
 Q    459 458 415     1.582525761932    27.95617201   108.05217646
 Q    298 297 296     4.766681999675   104.17292854   235.72724969
 Q    461 298 297     2.842703409515   157.92506060    31.50062373
 Q    461 298 297     1.572679090878   133.53350937    47.04265158
 Q    301 300 299     5.745451188914   106.88477081   192.94424465
 Q    464 301 300     2.956319357133   145.70965689   242.70197565
 Q    465 464 301     1.601814628098    23.56322328   118.84079585
 Q    439 437 382     3.841957768819   132.45579495   187.67547701
 Q    467 439 437     3.134952568154   148.20687970   164.56370466
 Q    468 467 439     1.643192667210    20.24533980   228.21591596
 Q    352 350 351     4.834228238802    84.48170593   129.49871423
 Q    470 352 350     2.777383158070   145.41794589   326.19242088
 Q    471 470 352     1.568131137195    28.41252825    90.52141350
 Q    186 185 161     5.913997493855   119.30673182   262.79628124
 Q    473 186 185     2.712662207692    77.59449616   128.80932145
 Q    474 473 186     1.493003243927    27.93190113   100.87466742
 Q    308 122  99     4.015879233714    58.79617899   194.02936225
 Q    476 308 122     2.851045042983   120.12623018    56.60429826
 Q    476 308 122     1.547615327665   145.70987102    65.61780093
 Q    184 182 183     3.884479046747   116.04462879   160.01314076
 Q    479 184 182     2.572596841191   157.90110374   323.09847264
 Q    479 184 182     1.473744091963   170.05518509   104.50067568
 Q    196 195 194     4.057017999944   112.92186277   119.97235760
 Q    482 196 195     2.967592130713   130.05304806   325.36968426
 Q    482 196 195     1.626592129479   154.08376476   310.39440440
 Q    239 132 131     4.550984726642    57.29521120   108.17174448
 Q    485 239 132     2.861047863091    77.84852893   245.34406396
 Q    485 239 132     1.517674812168    67.48270694   269.11801541
 Q    420 419 390     3.918118264157   150.69842168   227.69452874
 Q    488 420 419     2.757317009259    97.70675415   240.81481533
 Q    488 420 419     1.529744685744    75.08851721   228.26774945
 Q    242 197  73     4.246673363431    53.92983446   284.63415415
 Q    491 242 197     2.743879743524    68.25428133   267.23557578
 Q    492 491 242     1.534988141790    28.40861611    67.02579667
 Q    109 107 102     5.377225592706   136.29069001   217.56331861
 Q    494 109 107     2.862233375904    63.76797638   129.19112885
 Q    495 494 109     1.565738173269    24.62695630    13.47559488
 Q    202 201 200     3.924447545004   110.83914185   245.01180411
 Q    497 202 201     2.970779308200    98.20267471    45.53615167
 Q    498 497 202     1.609154787730    24.75975786   147.74265262
 Q    304 303 302     3.670303526413   104.82915292   110.64689826
 Q    500 304 303     2.851295541165   135.62836753   300.13707195
 Q    501 500 304     1.554981677556    24.74113488   184.26637183
 Q    195 194 156     4.570794008059   127.51461702   144.69223265
 Q    503 195 194     2.983793190809    76.53632362   126.69364823
 Q    504 503 195     1.590404112547    24.67709052    85.34538232
 Q    233 100  98     4.670529916914   155.29202046    11.34317043
 Q    506 233 100     2.895785645922    60.24203538   354.11936700
 Q    506 233 100     1.569610667573    43.47548671    15.53519204
 Q    208 206 129     3.854948678452   146.06077148   111.83976747
 Q    509 208 206     2.883117700940   163.15688893   334.41733139
 Q    509 208 206     1.577213930426   167.77711452   217.70037958
 Q    448 447 446     3.528529104126    95.71163045   276.14386953
 Q    512 448 447     2.885903232846   162.85419989   206.30525866
 Q    512 448 447     1.561627418346   172.75295822    28.85727798
 Q     53  13  10     3.519865399349   126.48012819   177.17647580
 Q    515  53  13     2.759259009976   144.78582640   140.55506616
 Q    515  53  13     1.544843890740   169.50055388   174.61635540
 Q    147 146  64     5.249392536441   125.86366317   222.28809974
 Q    518 147 146     2.877352389657    66.17120203    86.85581806
 Q    519 518 147     1.586694906768    25.07227900   267.06562077
 Q    301 300 299     3.866787888409   117.75996880   244.47697704
 Q    521 301 300     2.888933313036   151.16067853   211.94922958
 Q    522 521 301     1.573473631265    24.93093313   127.96115789
 Q    127 126 125     4.061372747483    97.22196139   156.13419981
 Q    524 127 126     2.901698938518    97.91260075   307.72520397
 Q    525 524 127     1.599137125804    25.65447331   184.50609630
 Q    381 380 243     4.474782105294   136.17483310   332.30195132
 Q    527 381 380     2.921934610873    52.17791087     0.08300024
 Q    527 381 380     1.581058317349    75.94302667     4.04216922
 Q    289 288 287     3.935170347547    97.33229769   150.62225177
 Q    530 289 288     2.906494630257   140.87864807   303.85754297
 Q    530 289 288     1.569951899651   164.38837566   310.64357341
 Q    249 248 190     3.830414741099   110.21580638   110.70134154
 Q    533 249 248     2.983434123054   128.16189137   125.98865719
 Q    534 533 249     1.564140830113    22.63541923    15.51294621
 Q    466 465 464     4.067566915066   119.71896419   130.67468720
 Q    536 466 465     2.959398008405   116.48159590   221.08614511
 Q    537 536 466     1.599583687422    23.15674555   181.53622492
 Q    143  58  56     4.222893154876   118.95760514   256.44492844
 Q    539 143  58     2.769722284794   167.37582610    25.37756776
 Q    540 539 143     1.542762045815    27.36164339   291.51599317
 Q    218  93  92     4.128867815094    99.05080489   302.37106067
 Q    542 218  93     2.991443035684    70.94472142   207.87583682
 Q    543 542 218     1.597461407932    22.46795799   269.49609895
 Q    490 488 420     4.255409828064   118.09262148   269.47081565
 Q    545 490 488     2.829860942042   131.34221161    71.98782565
 Q    546 545 490     1.545999259902    26.60430458   208.31913320
 Q    332 321 320     5.032600055167    81.67602466   301.51616455
 Q    548 332 321     2.759323719794    67.86340913   290.01348848
 Q    549 548 332     1.550266638874    27.34709156   339.61729311
 Q    391 390 389     4.214724788842    92.24914696   125.85107078
 Q    551 391 390     2.807563261653   151.90653539   203.27285801
 Q    552 551 391     1.514730726346    25.11382209   208.89339506
 Q    487 485 239     3.509959638620   112.80586834   130.27877209
 Q    554 487 485     2.894367125633   136.89718236   331.16033970
 Q    555 554 487     1.591077584570    24.87920162   156.65109270
 Q    415 414 413     4.000689029156   103.30639177   202.36302298
 Q    557 415 414     2.902129644795   128.11446650   168.58288714
 Q    557 415 414     1.576874269836   152.11070266   176.08406205
 Q    153 152 120     5.188115677681    94.11603837    78.95431339
 Q    560 153 152     2.778540106510    55.36940411   280.44604437
 Q    560 153 152     1.568017269342    81.31473985   291.48561755
 Q    373 371 178     3.590678567481    87.22417207   273.21841037
 Q    563 373 371     2.942455905539   145.66192490   213.87726124
 Q    564 563 373     1.609043823017    26.03220432   109.27152450
 Q    349 347 167     3.844698789251   119.09763398   187.84220725
 Q    566 349 347     3.084655948843   144.51507101   105.87408946
 Q    566 349 347     1.652727295216   153.08320791    63.52865834
 Q    113  52  50     3.964508516034   127.48721931   240.03479757
 Q    569 113  52     2.900652671302   142.84380520   304.14777257
 Q    569 113  52     1.593880654966   162.40442853   266.73183315
 Q    463 461 298     4.052526396001   114.10167365   348.22204347
 Q    572 463 461     2.911527737731   125.01406088   182.08863142
 Q    573 572 463     1.579928586360    24.82522362   162.25231825
 Q    480 479 184     3.802296160305   107.11908007   325.07432978
 Q    575 480 479     2.962654269807    87.54175875   152.34464967
 Q    575 480 479     1.611483281664    66.86308935   138.36099476
 Q    138 137  39     5.453783671510   134.35625945   308.68417118
 Q    578 138 137     2.948760049681    88.80778671    71.25575368
 Q    578 138 137     1.579815568828    86.33803297    46.91452451
 Q    193 191 111     4.462755408662   116.73997888   135.98906225
 Q    581 193 191     3.055342968265   149.13468655   140.20292212
 Q    582 581 193     1.645906985138    22.54425991   256.96302200
 Q    386 330 329     4.623384047029   101.53443347    94.21371456
 Q    584 386 330     2.913121785339    78.26934584   306.38972358
 Q    584 386 330     1.551072660131    60.85526810   291.92337318
 Q    395 119  71     5.599013305106    94.90525334   230.67251271
 Q    587 395 119     2.865039212648    50.75893216    26.64419825
 Q    588 587 395     1.565852206856    24.70362074    41.16720143
 Q    299 243 242     4.761397407431    42.69043234    29.48475251
 Q    590 299 243     3.000977919533    58.13595977    98.10680244
 Q    590 299 243     1.583879119444    37.12971020    84.74574128
 Q    574 573 572     3.631569858751   103.87892169   265.74249231
 Q    593 574 573     2.790659106620   139.74971346   141.67474002
 Q    593 574 573     1.559338983034   160.55394491    97.56521096
 Q    362 297 296     4.503975027759   146.17559430    90.96316304
 Q    596 362 297     3.041989542206    78.33859079   147.72606995
 Q    596 362 297     1.650240607660    61.25649521   164.09590471
 Q    206 129 128     4.166578298359    91.84578192   239.79120921
 Q    599 206 129     2.687201193786    95.99209383    12.72296961
 Q    600 599 206     1.507286125695    28.04932400   314.05372128
 Q    542 218  93     3.971528217896   120.26774536   334.51052376
 Q    602 542 218     2.877538547739    95.89172659    86.11346853
 Q    602 542 218     1.583089801498    70.75550558    93.15649871
 Q    328 327 326     3.952961992388   111.99026180   112.04979126
 Q    605 328 327     2.820760467905   172.99331081    89.02487352
 Q    606 605 328     1.527057744285    25.96062527   288.37301625
 Q    313 312 311     3.426089636721    90.64687753   131.40927883
 Q    608 313 312     2.858050692966   156.44248873    71.68472862
 Q    609 608 313     1.569496907061    26.79988162   179.35189283
 Q    231 230 138     4.421555347303   132.36602631   159.57003165
 Q    611 231 230     3.018005638669    80.69033125   236.59293425
 Q    611 231 230     1.630648611954    61.87992519   251.87332278
 Q    377 267 266     5.080341650372    97.36466967   278.52159478
 Q    614 377 267     3.010541914305    55.05846781   138.75065028
 Q    615 614 377     1.615577700722    22.92677734   344.98462960
 Q    160 158  57     3.612887526723    94.49779622    87.16031744
 Q    617 160 158     3.112373779378   152.67225459   259.38590311
 Q    618 617 160     1.629224512260    22.50721742   175.10345122
 Q    139 138 137     3.719161549794   105.63414594   165.08519117
 Q    620 139 138     2.896772032954   140.93439499   284.29663666
 Q    620 139 138     1.581284166692   161.38431617   248.72084169

---------------------
BASIS SET INFORMATION
---------------------
There are 4 groups of distinct atoms

 Group   1 Type C   : 19s6p3d2f contracted to 5s4p3d2f pattern {88111/3111/111/11}
 Group   2 Type H   : 5s2p1d contracted to 3s2p1d pattern {311/11/1}
 Group   3 Type O   : 19s6p3d2f contracted to 5s4p3d2f pattern {88111/3111/111/11}
 Group   4 Type Q,> :  contracted to  pattern {}

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
Atom 109O    basis set group =>   3
Atom 110H    basis set group =>   2
Atom 111H    basis set group =>   2
Atom 112O    basis set group =>   3
Atom 113H    basis set group =>   2
Atom 114H    basis set group =>   2
Atom 115O    basis set group =>   3
Atom 116H    basis set group =>   2
Atom 117H    basis set group =>   2
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4

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

 # Basis set for element : H 
 NewGTO H 
 S 3 
   1      33.8700000000      0.0254948632
   2       5.0950000000      0.1903627659
   3       1.1590000000      0.8521620222
 S 1 
   1       0.3258000000      1.0000000000
 S 1 
   1       0.1027000000      1.0000000000
 P 1 
   1       1.4070000000      1.0000000000
 P 1 
   1       0.3880000000      1.0000000000
 D 1 
   1       1.0570000000      1.0000000000
  end;

 # Basis set for element : C 
 NewGTO C 
 S 8 
   1    8236.0000000000      0.0005424302
   2    1235.0000000000      0.0041964279
   3     280.8000000000      0.0215409141
   4      79.2700000000      0.0836149496
   5      25.5900000000      0.2398716189
   6       8.9970000000      0.4437518201
   7       3.3190000000      0.3535796965
   8       0.3643000000     -0.0091763661
 S 8 
   1    8236.0000000000     -0.0001963922
   2    1235.0000000000     -0.0015259503
   3     280.8000000000     -0.0078904490
   4      79.2700000000     -0.0315148705
   5      25.5900000000     -0.0969100083
   6       8.9970000000     -0.2205415263
   7       3.3190000000     -0.2960691129
   8       0.3643000000      1.0405034329
 S 1 
   1       0.9059000000      1.0000000000
 S 1 
   1       0.1285000000      1.0000000000
 S 1 
   1       0.0440200000      1.0000000000
 P 3 
   1      18.7100000000      0.0394263872
   2       4.1330000000      0.2440889849
   3       1.2000000000      0.8154920089
 P 1 
   1       0.3827000000      1.0000000000
 P 1 
   1       0.1209000000      1.0000000000
 P 1 
   1       0.0356900000      1.0000000000
 D 1 
   1       1.0970000000      1.0000000000
 D 1 
   1       0.3180000000      1.0000000000
 D 1 
   1       0.1000000000      1.0000000000
 F 1 
   1       0.7610000000      1.0000000000
 F 1 
   1       0.2680000000      1.0000000000
  end;

 # Basis set for element : O 
 NewGTO O 
 S 8 
   1   15330.0000000000      0.0005201983
   2    2299.0000000000      0.0040233448
   3     522.4000000000      0.0207290833
   4     147.3000000000      0.0810823271
   5      47.5500000000      0.2362263521
   6      16.7600000000      0.4435182094
   7       6.2070000000      0.3586705887
   8       0.6882000000     -0.0083497972
 S 8 
   1   15330.0000000000     -0.0001972360
   2    2299.0000000000     -0.0015350107
   3     522.4000000000     -0.0079511839
   4     147.3000000000     -0.0321134529
   5      47.5500000000     -0.1002696430
   6      16.7600000000     -0.2340471118
   7       6.2070000000     -0.3014109278
   8       0.6882000000      1.0349196495
 S 1 
   1       1.7520000000      1.0000000000
 S 1 
   1       0.2384000000      1.0000000000
 S 1 
   1       0.0737600000      1.0000000000
 P 3 
   1      34.4600000000      0.0411634896
   2       7.7490000000      0.2577628359
   3       2.2800000000      0.8024192744
 P 1 
   1       0.7156000000      1.0000000000
 P 1 
   1       0.2140000000      1.0000000000
 P 1 
   1       0.0597400000      1.0000000000
 D 1 
   1       2.3140000000      1.0000000000
 D 1 
   1       0.6450000000      1.0000000000
 D 1 
   1       0.2140000000      1.0000000000
 F 1 
   1       1.4280000000      1.0000000000
 F 1 
   1       0.5000000000      1.0000000000
  end;

 # Basis set for element : Q 
 NewGTO Q 
  end;

---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 4 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}
 Group   3 Type O   : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
 Group   4 Type Q,> :  contracted to  pattern {}

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
Atom 109O    basis set group =>   3
Atom 110H    basis set group =>   2
Atom 111H    basis set group =>   2
Atom 112O    basis set group =>   3
Atom 113H    basis set group =>   2
Atom 114H    basis set group =>   2
Atom 115O    basis set group =>   3
Atom 116H    basis set group =>   2
Atom 117H    basis set group =>   2
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4

-------------------------------------
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/J basis set for element : O 
 NewAuxJGTO O 
 S 7 
   1    2876.8216605000      0.0168151159
   2    1004.7443032000      0.0340137548
   3     369.7579954000      0.1194951309
   4     142.9442404000      0.2664627624
   5      57.8366425000      0.4202764046
   6      24.3864983000      0.2765077335
   7      10.6622662000      0.0057008815
 S 1 
   1       4.8070437000     -1.0000000000
 S 1 
   1       2.2210770000      1.0000000000
 S 1 
   1       1.0447795000      1.0000000000
 S 1 
   1       0.4968425000      1.0000000000
 S 1 
   1       0.2371384000      1.0000000000
 P 2 
   1      64.2613382000     -0.2731534179
   2      16.3006076000     -0.8168011598
 P 1 
   1       4.3550542000      1.0000000000
 P 1 
   1       1.2019554000      1.0000000000
 P 1 
   1       0.3354196000      1.0000000000
 D 2 
   1       9.2146611000     -0.4661230638
   2       2.8435251000     -0.6600908911
 D 1 
   1       0.9955759000     -1.0000000000
 D 1 
   1       0.3649441000     -1.0000000000
 F 2 
   1       2.6420115000      0.5931563945
   2       0.7345613000      0.5931563945
 G 1 
   1       1.3931000000     -1.0000000000
  end;

 # Auxiliary/J basis set for element : Q 
 NewAuxJGTO Q 
  end;



           ************************************************************
           *        Program running with 32 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 final013.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    622
Number of basis functions                   ...   3172
Number of shells                            ...   1268
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                     ... PARTIAL GENERAL 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            ...   2818
   # of shells in Aux-J                     ...    990
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
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 (  0.5 sec) Dimension = 1268
Calculating pre-screening integrals (ORCA)  ... done (  0.8 sec) Dimension = 1028
Organizing shell pair data                  ... done (  3.2 sec)
Shell pair information
Total number of shell pairs                 ...    804546
Shell pairs after pre-screening             ...    301970
Total number of primitive shell pairs       ...   1132114
Primitive shell pairs kept                  ...    357399
          la=0 lb=0:  79810 shell pairs
          la=1 lb=0:  87537 shell pairs
          la=1 lb=1:  23999 shell pairs
          la=2 lb=0:  44693 shell pairs
          la=2 lb=1:  25554 shell pairs
          la=2 lb=2:   6594 shell pairs
          la=3 lb=0:  17389 shell pairs
          la=3 lb=1:  10208 shell pairs
          la=3 lb=2:   5120 shell pairs
          la=3 lb=3:   1066 shell pairs

Calculating one electron integrals          ... done (  1.7 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.9 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   6609.648199074620 Eh

SHARK setup successfully completed in  10.4 seconds

Maximum memory used throughout the entire GTOINT-calculation: 430.6 MB


           ************************************************************
           *        Program running with 32 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************
-------------------------------------------------------------------------------
                                 ORCA SCF
-------------------------------------------------------------------------------

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2818
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final013.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  390
 Basis Dimension        Dim             .... 2932
 Nuclear Repulsion      ENuc            ....   6609.6481990746 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         ....   500
 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      .... 0
 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                        ... 1.213e-06
Time for diagonalization                   ...    1.353 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.626 sec
Total time needed                          ...    3.034 sec

Time for model grid setup =    2.266 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 (   3.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.9 sec)
  promolecular density results
     # of electrons  =    389.952301360
     EX              =   -338.672047505
     EC              =    -13.321420118
     EX+EC           =   -351.993467623
Transforming the Hamiltonian                       ... done (   0.8 sec)
Diagonalizing the Hamiltonian                      ... done (   1.6 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   9.5 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

General Integration Accuracy     IntAcc      ... 4.388
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               ... off
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   501720
Total number of batches                      ...     8030
Average number of points per batch           ...       62
Average number of grid points per atom       ...      807
Time for grid setup =    7.918 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                  ...    63695
Total number of batches                      ...     1233
Average number of points per batch           ...       51
Average number of grid points per atom       ...      102
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                  ...   138689
Total number of batches                      ...     2353
Average number of points per batch           ...       58
Average number of grid points per atom       ...      223
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                  ...   296180
Total number of batches                      ...     4809
Average number of points per batch           ...       61
Average number of grid points per atom       ...      476
UseSFitting                                  ... on

Time for X-Grid setup             =   15.771 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.236 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -3067.6809631023   0.000000000000 1.82744836  0.00168343  0.4001070 0.7000
  1  -3069.4601177595  -1.779154657169 1.32510311  0.00121391  0.1562463 0.7000
                               ***Turning on DIIS***
  2  -3070.0260301036  -0.565912344135 0.67499664  0.00076475  0.0367458 0.0000
  3  -3071.0497572921  -1.023727188476 1.25299327  0.00113771  0.0913665 0.0000
  4  -3071.2411797581  -0.191422466074 0.31410785  0.00027833  0.0163689 0.0000
  5  -3071.2474503179  -0.006270559714 0.09468568  0.00008435  0.0046673 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
  6  -3071.24784692  -0.0003966063  0.000168  0.000168  0.035051  0.000031
               *** Restarting incremental Fock matrix formation ***
  7  -3071.24793483  -0.0000879100  0.000082  0.000231  0.040266  0.000052
  8  -3071.24793806  -0.0000032264  0.000094  0.000100  0.014055  0.000013
  9  -3071.24794435  -0.0000062863  0.000018  0.000044  0.011734  0.000014
 10  -3071.24794444  -0.0000000934  0.000016  0.000012  0.008816  0.000007
 11  -3071.24794468  -0.0000002404  0.000004  0.000010  0.009959  0.000007
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  12 CYCLES          *
               *****************************************************

Old exchange energy                            =    -68.838321192 Eh
New exchange energy                            =    -68.838430128 Eh
Exchange energy change after final integration =     -0.000108936 Eh
Total energy after final integration           =  -3071.248053690 Eh
Final COS-X integration done in                =   114.272 sec

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

Total Energy       :        -3071.24805369 Eh          -83572.90831 eV

Components:
Nuclear Repulsion  :         6609.64819907 Eh          179857.67128 eV
Electronic Energy  :        -9680.89625276 Eh         -263430.57959 eV
One Electron Energy:       -17518.19508761 Eh         -476694.32300 eV
Two Electron Energy:         7837.29883484 Eh          213263.74342 eV
Max COSX asymmetry :            0.00001337 Eh               0.00036 eV

Virial components:
Potential Energy   :        -5962.94402578 Eh         -162259.95608 eV
Kinetic Energy     :         2891.69597209 Eh           78687.04777 eV
Virial Ratio       :            2.06209231


DFT components:
N(Alpha)           :      195.000501127778 electrons
N(Beta)            :      195.000501127778 electrons
N(Total)           :      390.001002255556 electrons
E(X)               :     -274.201520226134 Eh       
E(C)               :      -15.812028723448 Eh       
E(XC)              :     -290.013548949581 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -7.3779e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.2188e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.0339e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.2803e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.1541e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final013.orca.gbw) ****
             **** DENSITY final013.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final013.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final013.orca.gbw) ****
             **** DENSITY final013.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.165444      -521.5182 
   1   2.0000     -19.161308      -521.4057 
   2   2.0000     -19.161199      -521.4027 
   3   2.0000     -19.160542      -521.3849 
   4   2.0000     -19.159888      -521.3670 
   5   2.0000     -19.158798      -521.3374 
   6   2.0000     -19.157514      -521.3025 
   7   2.0000     -19.151977      -521.1518 
   8   2.0000     -19.151032      -521.1261 
   9   2.0000     -19.150912      -521.1228 
  10   2.0000     -19.149746      -521.0911 
  11   2.0000     -19.148217      -521.0495 
  12   2.0000     -19.145664      -520.9800 
  13   2.0000     -19.144655      -520.9526 
  14   2.0000     -19.143695      -520.9264 
  15   2.0000     -19.143007      -520.9077 
  16   2.0000     -19.142600      -520.8966 
  17   2.0000     -19.141470      -520.8659 
  18   2.0000     -19.140390      -520.8365 
  19   2.0000     -19.139757      -520.8193 
  20   2.0000     -19.138220      -520.7775 
  21   2.0000     -19.137319      -520.7529 
  22   2.0000     -19.136515      -520.7310 
  23   2.0000     -19.132989      -520.6351 
  24   2.0000     -19.129220      -520.5325 
  25   2.0000     -19.129134      -520.5302 
  26   2.0000     -19.128854      -520.5226 
  27   2.0000     -19.128219      -520.5053 
  28   2.0000     -19.125443      -520.4298 
  29   2.0000     -19.120951      -520.3075 
  30   2.0000     -19.120161      -520.2860 
  31   2.0000     -19.115520      -520.1597 
  32   2.0000     -19.102632      -519.8090 
  33   2.0000     -19.099604      -519.7266 
  34   2.0000     -19.099487      -519.7235 
  35   2.0000     -19.096510      -519.6425 
  36   2.0000     -10.223605      -278.1984 
  37   2.0000     -10.223177      -278.1868 
  38   2.0000     -10.170288      -276.7476 
  39   2.0000     -10.165084      -276.6060 
  40   2.0000      -1.058493       -28.8031 
  41   2.0000      -1.056506       -28.7490 
  42   2.0000      -1.049749       -28.5651 
  43   2.0000      -1.047848       -28.5134 
  44   2.0000      -1.045064       -28.4376 
  45   2.0000      -1.042683       -28.3728 
  46   2.0000      -1.039893       -28.2969 
  47   2.0000      -1.035996       -28.1909 
  48   2.0000      -1.035662       -28.1818 
  49   2.0000      -1.032514       -28.0961 
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 1488   0.0000       2.504471        68.1501 
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 1496   0.0000       2.526495        68.7494 
 1497   0.0000       2.529198        68.8230 
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 1499   0.0000       2.536981        69.0348 
 1500   0.0000       2.539763        69.1105 
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 1503   0.0000       2.547520        69.3216 
 1504   0.0000       2.551302        69.4245 
 1505   0.0000       2.553418        69.4820 
 1506   0.0000       2.556567        69.5677 
 1507   0.0000       2.561061        69.6900 
 1508   0.0000       2.563260        69.7499 
 1509   0.0000       2.568226        69.8850 
 1510   0.0000       2.572613        70.0044 
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 1514   0.0000       2.584309        70.3226 
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 1519   0.0000       2.597482        70.6811 
 1520   0.0000       2.604387        70.8690 
 1521   0.0000       2.607751        70.9605 
 1522   0.0000       2.609835        71.0172 
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 1524   0.0000       2.614685        71.1492 
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 1527   0.0000       2.626539        71.4717 
 1528   0.0000       2.629911        71.5635 
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 1566   0.0000       2.805636        76.3452 
 1567   0.0000       2.811804        76.5131 
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 1569   0.0000       2.833372        77.1000 
 1570   0.0000       2.844446        77.4013 
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 1573   0.0000       2.866887        78.0120 
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 1575   0.0000       2.883663        78.4685 
 1576   0.0000       2.885925        78.5300 
 1577   0.0000       2.897776        78.8525 
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 1586   0.0000       2.973829        80.9220 
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 1592   0.0000       3.043505        82.8180 
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 1596   0.0000       3.135916        85.3326 
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 1814   0.0000       3.827230       104.1442 
 1815   0.0000       3.829285       104.2001 
 1816   0.0000       3.831756       104.2674 
 1817   0.0000       3.832862       104.2975 
 1818   0.0000       3.838249       104.4441 
 1819   0.0000       3.840741       104.5119 
 1820   0.0000       3.843801       104.5951 
 1821   0.0000       3.845796       104.6494 
 1822   0.0000       3.847122       104.6855 
 1823   0.0000       3.850043       104.7650 
 1824   0.0000       3.853173       104.8502 
 1825   0.0000       3.854171       104.8773 
 1826   0.0000       3.856202       104.9326 
 1827   0.0000       3.858297       104.9896 
 1828   0.0000       3.859000       105.0087 
 1829   0.0000       3.859666       105.0268 
 1830   0.0000       3.862474       105.1033 
 1831   0.0000       3.864580       105.1606 
 1832   0.0000       3.866097       105.2018 
 1833   0.0000       3.870273       105.3155 
 1834   0.0000       3.871187       105.3403 
 1835   0.0000       3.872834       105.3852 
 1836   0.0000       3.877770       105.5195 
 1837   0.0000       3.879841       105.5758 
 1838   0.0000       3.881639       105.6248 
 1839   0.0000       3.883284       105.6695 
 1840   0.0000       3.885571       105.7318 
 1841   0.0000       3.889051       105.8265 
 1842   0.0000       3.890828       105.8748 
 1843   0.0000       3.893140       105.9377 
 1844   0.0000       3.894640       105.9786 
 1845   0.0000       3.895466       106.0010 
 1846   0.0000       3.898358       106.0797 
 1847   0.0000       3.900024       106.1251 
 1848   0.0000       3.900443       106.1364 
 1849   0.0000       3.902639       106.1962 
 1850   0.0000       3.904539       106.2479 
 1851   0.0000       3.907618       106.3317 
 1852   0.0000       3.909757       106.3899 
 1853   0.0000       3.910850       106.4196 
 1854   0.0000       3.914309       106.5138 
 1855   0.0000       3.916879       106.5837 
 1856   0.0000       3.917655       106.6048 
 1857   0.0000       3.923896       106.7747 
 1858   0.0000       3.924299       106.7856 
 1859   0.0000       3.924826       106.7999 
 1860   0.0000       3.927229       106.8653 
 1861   0.0000       3.929084       106.9158 
 1862   0.0000       3.932053       106.9966 
 1863   0.0000       3.932438       107.0071 
 1864   0.0000       3.935774       107.0979 
 1865   0.0000       3.938082       107.1607 
 1866   0.0000       3.938753       107.1789 
 1867   0.0000       3.939192       107.1909 
 1868   0.0000       3.940852       107.2360 
 1869   0.0000       3.943866       107.3180 
 1870   0.0000       3.944477       107.3347 
 1871   0.0000       3.945771       107.3699 
 1872   0.0000       3.949595       107.4739 
 1873   0.0000       3.951363       107.5221 
 1874   0.0000       3.952327       107.5483 
 1875   0.0000       3.954116       107.5970 
 1876   0.0000       3.956446       107.6604 
 1877   0.0000       3.957842       107.6984 
 1878   0.0000       3.959922       107.7550 
 1879   0.0000       3.962524       107.8258 
 1880   0.0000       3.962554       107.8266 
 1881   0.0000       3.964077       107.8680 
 1882   0.0000       3.965268       107.9004 
 1883   0.0000       3.967162       107.9520 
 1884   0.0000       3.971183       108.0614 
 1885   0.0000       3.973782       108.1321 
 1886   0.0000       3.977763       108.2404 
 1887   0.0000       3.978455       108.2593 
 1888   0.0000       3.978801       108.2687 
 1889   0.0000       3.981108       108.3315 
 1890   0.0000       3.983484       108.3961 
 1891   0.0000       3.984101       108.4129 
 1892   0.0000       3.987989       108.5187 
 1893   0.0000       3.989654       108.5640 
 1894   0.0000       3.991818       108.6229 
 1895   0.0000       3.994182       108.6872 
 1896   0.0000       3.996422       108.7482 
 1897   0.0000       3.996924       108.7618 
 1898   0.0000       3.997666       108.7820 
 1899   0.0000       4.000631       108.8627 
 1900   0.0000       4.001884       108.8968 
 1901   0.0000       4.002969       108.9263 
 1902   0.0000       4.004706       108.9736 
 1903   0.0000       4.005923       109.0067 
 1904   0.0000       4.008143       109.0671 
 1905   0.0000       4.010330       109.1266 
 1906   0.0000       4.012350       109.1816 
 1907   0.0000       4.013385       109.2098 
 1908   0.0000       4.016524       109.2952 
 1909   0.0000       4.018718       109.3549 
 1910   0.0000       4.019298       109.3706 
 1911   0.0000       4.020972       109.4162 
 1912   0.0000       4.023370       109.4815 
 1913   0.0000       4.026155       109.5573 
 1914   0.0000       4.027305       109.5885 
 1915   0.0000       4.029532       109.6491 
 1916   0.0000       4.030847       109.6849 
 1917   0.0000       4.031836       109.7118 
 1918   0.0000       4.032671       109.7346 
 1919   0.0000       4.035630       109.8151 
 1920   0.0000       4.038273       109.8870 
 1921   0.0000       4.040275       109.9415 
 1922   0.0000       4.041435       109.9730 
 1923   0.0000       4.043293       110.0236 
 1924   0.0000       4.044682       110.0614 
 1925   0.0000       4.045052       110.0715 
 1926   0.0000       4.047629       110.1416 
 1927   0.0000       4.049249       110.1857 
 1928   0.0000       4.050810       110.2281 
 1929   0.0000       4.054442       110.3270 
 1930   0.0000       4.055534       110.3567 
 1931   0.0000       4.057539       110.4112 
 1932   0.0000       4.059018       110.4515 
 1933   0.0000       4.060956       110.5042 
 1934   0.0000       4.065232       110.6206 
 1935   0.0000       4.067571       110.6842 
 1936   0.0000       4.068052       110.6973 
 1937   0.0000       4.072522       110.8190 
 1938   0.0000       4.073027       110.8327 
 1939   0.0000       4.076070       110.9155 
 1940   0.0000       4.077270       110.9482 
 1941   0.0000       4.078337       110.9772 
 1942   0.0000       4.079358       111.0050 
 1943   0.0000       4.083030       111.1049 
 1944   0.0000       4.084563       111.1466 
 1945   0.0000       4.085516       111.1725 
 1946   0.0000       4.088772       111.2611 
 1947   0.0000       4.089541       111.2821 
 1948   0.0000       4.091524       111.3360 
 1949   0.0000       4.092134       111.3526 
 1950   0.0000       4.096015       111.4582 
 1951   0.0000       4.098480       111.5253 
 1952   0.0000       4.099557       111.5546 
 1953   0.0000       4.101666       111.6120 
 1954   0.0000       4.102352       111.6307 
 1955   0.0000       4.103444       111.6604 
 1956   0.0000       4.107562       111.7724 
 1957   0.0000       4.108792       111.8059 
 1958   0.0000       4.110562       111.8541 
 1959   0.0000       4.113334       111.9295 
 1960   0.0000       4.115887       111.9990 
 1961   0.0000       4.117041       112.0304 
 1962   0.0000       4.119278       112.0913 
 1963   0.0000       4.120226       112.1171 
 1964   0.0000       4.124242       112.2263 
 1965   0.0000       4.125664       112.2650 
 1966   0.0000       4.129193       112.3611 
 1967   0.0000       4.130085       112.3853 
 1968   0.0000       4.134601       112.5082 
 1969   0.0000       4.135650       112.5368 
 1970   0.0000       4.138575       112.6163 
 1971   0.0000       4.139851       112.6511 
 1972   0.0000       4.141539       112.6970 
 1973   0.0000       4.142499       112.7231 
 1974   0.0000       4.144308       112.7723 
 1975   0.0000       4.148023       112.8734 
 1976   0.0000       4.149551       112.9150 
 1977   0.0000       4.152563       112.9970 
 1978   0.0000       4.154214       113.0419 
 1979   0.0000       4.156453       113.1028 
 1980   0.0000       4.158625       113.1619 
 1981   0.0000       4.160980       113.2260 
 1982   0.0000       4.163449       113.2932 
 1983   0.0000       4.164860       113.3316 
 1984   0.0000       4.165865       113.3589 
 1985   0.0000       4.167570       113.4053 
 1986   0.0000       4.170718       113.4910 
 1987   0.0000       4.171517       113.5128 
 1988   0.0000       4.175566       113.6229 
 1989   0.0000       4.178950       113.7150 
 1990   0.0000       4.179166       113.7209 
 1991   0.0000       4.181798       113.7925 
 1992   0.0000       4.186094       113.9094 
 1993   0.0000       4.189465       114.0011 
 1994   0.0000       4.190985       114.0425 
 1995   0.0000       4.194676       114.1429 
 1996   0.0000       4.196855       114.2022 
 1997   0.0000       4.197373       114.2163 
 1998   0.0000       4.199562       114.2759 
 1999   0.0000       4.203155       114.3737 
 2000   0.0000       4.204514       114.4106 
 2001   0.0000       4.206469       114.4638 
 2002   0.0000       4.208973       114.5320 
 2003   0.0000       4.211350       114.5967 
 2004   0.0000       4.213481       114.6547 
 2005   0.0000       4.214527       114.6831 
 2006   0.0000       4.220545       114.8469 
 2007   0.0000       4.223048       114.9150 
 2008   0.0000       4.225121       114.9714 
 2009   0.0000       4.229091       115.0794 
 2010   0.0000       4.231376       115.1416 
 2011   0.0000       4.234964       115.2392 
 2012   0.0000       4.235661       115.2582 
 2013   0.0000       4.237265       115.3018 
 2014   0.0000       4.239469       115.3618 
 2015   0.0000       4.242907       115.4554 
 2016   0.0000       4.245303       115.5206 
 2017   0.0000       4.248710       115.6133 
 2018   0.0000       4.251843       115.6985 
 2019   0.0000       4.252912       115.7276 
 2020   0.0000       4.262256       115.9819 
 2021   0.0000       4.265674       116.0749 
 2022   0.0000       4.267706       116.1302 
 2023   0.0000       4.269778       116.1866 
 2024   0.0000       4.273214       116.2801 
 2025   0.0000       4.274528       116.3158 
 2026   0.0000       4.276107       116.3588 
 2027   0.0000       4.278612       116.4269 
 2028   0.0000       4.281163       116.4964 
 2029   0.0000       4.283414       116.5576 
 2030   0.0000       4.286873       116.6517 
 2031   0.0000       4.288793       116.7040 
 2032   0.0000       4.290730       116.7567 
 2033   0.0000       4.291909       116.7888 
 2034   0.0000       4.298315       116.9631 
 2035   0.0000       4.298980       116.9812 
 2036   0.0000       4.303133       117.0942 
 2037   0.0000       4.307373       117.2096 
 2038   0.0000       4.309764       117.2746 
 2039   0.0000       4.315459       117.4296 
 2040   0.0000       4.316219       117.4503 
 2041   0.0000       4.317642       117.4890 
 2042   0.0000       4.319636       117.5433 
 2043   0.0000       4.323819       117.6571 
 2044   0.0000       4.328153       117.7750 
 2045   0.0000       4.331281       117.8601 
 2046   0.0000       4.335193       117.9666 
 2047   0.0000       4.338388       118.0535 
 2048   0.0000       4.340873       118.1212 
 2049   0.0000       4.342879       118.1757 
 2050   0.0000       4.347916       118.3128 
 2051   0.0000       4.349289       118.3502 
 2052   0.0000       4.350913       118.3944 
 2053   0.0000       4.353277       118.4587 
 2054   0.0000       4.356241       118.5393 
 2055   0.0000       4.358975       118.6137 
 2056   0.0000       4.362361       118.7059 
 2057   0.0000       4.364549       118.7654 
 2058   0.0000       4.365928       118.8029 
 2059   0.0000       4.368886       118.8834 
 2060   0.0000       4.374430       119.0343 
 2061   0.0000       4.381201       119.2185 
 2062   0.0000       4.383596       119.2837 
 2063   0.0000       4.386783       119.3704 
 2064   0.0000       4.388196       119.4089 
 2065   0.0000       4.391664       119.5033 
 2066   0.0000       4.396480       119.6343 
 2067   0.0000       4.399769       119.7238 
 2068   0.0000       4.405379       119.8765 
 2069   0.0000       4.411030       120.0302 
 2070   0.0000       4.412146       120.0606 
 2071   0.0000       4.415672       120.1565 
 2072   0.0000       4.419193       120.2524 
 2073   0.0000       4.424601       120.3995 
 2074   0.0000       4.426788       120.4590 
 2075   0.0000       4.428032       120.4929 
 2076   0.0000       4.431923       120.5988 
 2077   0.0000       4.441550       120.8607 
 2078   0.0000       4.442623       120.8899 
 2079   0.0000       4.446085       120.9841 
 2080   0.0000       4.450742       121.1108 
 2081   0.0000       4.456409       121.2650 
 2082   0.0000       4.460582       121.3786 
 2083   0.0000       4.462921       121.4423 
 2084   0.0000       4.467873       121.5770 
 2085   0.0000       4.473013       121.7169 
 2086   0.0000       4.475308       121.7793 
 2087   0.0000       4.481439       121.9461 
 2088   0.0000       4.485396       122.0538 
 2089   0.0000       4.489236       122.1583 
 2090   0.0000       4.491942       122.2320 
 2091   0.0000       4.496424       122.3539 
 2092   0.0000       4.499708       122.4433 
 2093   0.0000       4.502656       122.5235 
 2094   0.0000       4.510859       122.7467 
 2095   0.0000       4.517527       122.9282 
 2096   0.0000       4.518366       122.9510 
 2097   0.0000       4.523278       123.0847 
 2098   0.0000       4.523923       123.1022 
 2099   0.0000       4.530596       123.2838 
 2100   0.0000       4.533233       123.3555 
 2101   0.0000       4.537166       123.4626 
 2102   0.0000       4.542091       123.5966 
 2103   0.0000       4.544026       123.6492 
 2104   0.0000       4.552848       123.8893 
 2105   0.0000       4.560406       124.0950 
 2106   0.0000       4.565257       124.2270 
 2107   0.0000       4.567743       124.2946 
 2108   0.0000       4.575928       124.5173 
 2109   0.0000       4.577808       124.5685 
 2110   0.0000       4.579878       124.6248 
 2111   0.0000       4.585436       124.7761 
 2112   0.0000       4.589212       124.8788 
 2113   0.0000       4.597356       125.1004 
 2114   0.0000       4.603190       125.2592 
 2115   0.0000       4.613008       125.5263 
 2116   0.0000       4.615241       125.5871 
 2117   0.0000       4.617101       125.6377 
 2118   0.0000       4.621979       125.7704 
 2119   0.0000       4.624377       125.8357 
 2120   0.0000       4.626775       125.9010 
 2121   0.0000       4.633262       126.0775 
 2122   0.0000       4.642416       126.3266 
 2123   0.0000       4.645167       126.4014 
 2124   0.0000       4.646703       126.4432 
 2125   0.0000       4.650321       126.5417 
 2126   0.0000       4.653212       126.6203 
 2127   0.0000       4.654275       126.6493 
 2128   0.0000       4.660222       126.8111 
 2129   0.0000       4.665063       126.9428 
 2130   0.0000       4.670844       127.1001 
 2131   0.0000       4.672848       127.1546 
 2132   0.0000       4.678448       127.3070 
 2133   0.0000       4.678496       127.3084 
 2134   0.0000       4.680700       127.3683 
 2135   0.0000       4.684435       127.4700 
 2136   0.0000       4.688528       127.5813 
 2137   0.0000       4.691827       127.6711 
 2138   0.0000       4.696230       127.7909 
 2139   0.0000       4.699212       127.8721 
 2140   0.0000       4.702235       127.9543 
 2141   0.0000       4.702663       127.9660 
 2142   0.0000       4.703775       127.9962 
 2143   0.0000       4.704213       128.0081 
 2144   0.0000       4.708871       128.1349 
 2145   0.0000       4.712206       128.2256 
 2146   0.0000       4.714118       128.2777 
 2147   0.0000       4.714803       128.2963 
 2148   0.0000       4.716908       128.3536 
 2149   0.0000       4.718528       128.3977 
 2150   0.0000       4.723441       128.5314 
 2151   0.0000       4.726561       128.6163 
 2152   0.0000       4.730037       128.7109 
 2153   0.0000       4.741347       129.0186 
 2154   0.0000       4.742553       129.0514 
 2155   0.0000       4.744062       129.0925 
 2156   0.0000       4.746371       129.1553 
 2157   0.0000       4.749181       129.2318 
 2158   0.0000       4.750575       129.2697 
 2159   0.0000       4.755497       129.4037 
 2160   0.0000       4.756130       129.4209 
 2161   0.0000       4.756952       129.4432 
 2162   0.0000       4.759711       129.5183 
 2163   0.0000       4.762675       129.5990 
 2164   0.0000       4.767112       129.7197 
 2165   0.0000       4.768215       129.7497 
 2166   0.0000       4.770781       129.8195 
 2167   0.0000       4.771964       129.8517 
 2168   0.0000       4.774028       129.9079 
 2169   0.0000       4.777030       129.9896 
 2170   0.0000       4.778370       130.0260 
 2171   0.0000       4.779051       130.0446 
 2172   0.0000       4.782713       130.1442 
 2173   0.0000       4.788719       130.3077 
 2174   0.0000       4.793138       130.4279 
 2175   0.0000       4.794894       130.4757 
 2176   0.0000       4.796363       130.5157 
 2177   0.0000       4.798435       130.5721 
 2178   0.0000       4.799714       130.6069 
 2179   0.0000       4.804070       130.7254 
 2180   0.0000       4.808303       130.8406 
 2181   0.0000       4.809998       130.8867 
 2182   0.0000       4.811204       130.9195 
 2183   0.0000       4.815651       131.0405 
 2184   0.0000       4.817420       131.0887 
 2185   0.0000       4.818284       131.1122 
 2186   0.0000       4.819394       131.1424 
 2187   0.0000       4.824795       131.2893 
 2188   0.0000       4.827439       131.3613 
 2189   0.0000       4.828270       131.3839 
 2190   0.0000       4.829303       131.4120 
 2191   0.0000       4.833749       131.5330 
 2192   0.0000       4.835637       131.5844 
 2193   0.0000       4.837714       131.6409 
 2194   0.0000       4.842050       131.7589 
 2195   0.0000       4.845094       131.8417 
 2196   0.0000       4.847434       131.9054 
 2197   0.0000       4.848895       131.9451 
 2198   0.0000       4.851162       132.0068 
 2199   0.0000       4.853409       132.0680 
 2200   0.0000       4.859336       132.2292 
 2201   0.0000       4.860949       132.2731 
 2202   0.0000       4.861528       132.2889 
 2203   0.0000       4.864774       132.3772 
 2204   0.0000       4.866961       132.4367 
 2205   0.0000       4.868220       132.4710 
 2206   0.0000       4.868879       132.4889 
 2207   0.0000       4.870262       132.5266 
 2208   0.0000       4.871326       132.5555 
 2209   0.0000       4.877219       132.7159 
 2210   0.0000       4.879957       132.7904 
 2211   0.0000       4.881261       132.8259 
 2212   0.0000       4.886274       132.9623 
 2213   0.0000       4.889086       133.0388 
 2214   0.0000       4.889936       133.0619 
 2215   0.0000       4.893349       133.1548 
 2216   0.0000       4.895670       133.2180 
 2217   0.0000       4.897708       133.2734 
 2218   0.0000       4.901197       133.3683 
 2219   0.0000       4.904138       133.4484 
 2220   0.0000       4.907539       133.5409 
 2221   0.0000       4.910658       133.6258 
 2222   0.0000       4.912943       133.6880 
 2223   0.0000       4.915341       133.7532 
 2224   0.0000       4.917011       133.7987 
 2225   0.0000       4.919008       133.8530 
 2226   0.0000       4.920453       133.8923 
 2227   0.0000       4.923669       133.9798 
 2228   0.0000       4.927715       134.0899 
 2229   0.0000       4.933398       134.2446 
 2230   0.0000       4.934124       134.2643 
 2231   0.0000       4.942427       134.4903 
 2232   0.0000       4.944043       134.5342 
 2233   0.0000       4.946539       134.6022 
 2234   0.0000       4.951579       134.7393 
 2235   0.0000       4.954583       134.8211 
 2236   0.0000       4.958799       134.9358 
 2237   0.0000       4.961283       135.0034 
 2238   0.0000       4.963486       135.0633 
 2239   0.0000       4.964518       135.0914 
 2240   0.0000       4.967904       135.1835 
 2241   0.0000       4.971278       135.2754 
 2242   0.0000       4.973348       135.3317 
 2243   0.0000       4.976207       135.4095 
 2244   0.0000       4.981850       135.5630 
 2245   0.0000       4.988460       135.7429 
 2246   0.0000       4.989699       135.7766 
 2247   0.0000       4.993202       135.8719 
 2248   0.0000       4.999374       136.0399 
 2249   0.0000       5.002620       136.1282 
 2250   0.0000       5.006348       136.2297 
 2251   0.0000       5.007276       136.2549 
 2252   0.0000       5.008576       136.2903 
 2253   0.0000       5.017907       136.5442 
 2254   0.0000       5.019272       136.5813 
 2255   0.0000       5.022397       136.6664 
 2256   0.0000       5.024147       136.7140 
 2257   0.0000       5.030471       136.8861 
 2258   0.0000       5.032983       136.9544 
 2259   0.0000       5.036068       137.0384 
 2260   0.0000       5.037536       137.0783 
 2261   0.0000       5.041517       137.1867 
 2262   0.0000       5.047583       137.3517 
 2263   0.0000       5.048374       137.3732 
 2264   0.0000       5.055190       137.5587 
 2265   0.0000       5.058869       137.6588 
 2266   0.0000       5.060127       137.6931 
 2267   0.0000       5.062949       137.7699 
 2268   0.0000       5.069295       137.9425 
 2269   0.0000       5.069641       137.9519 
 2270   0.0000       5.071291       137.9969 
 2271   0.0000       5.077352       138.1618 
 2272   0.0000       5.082277       138.2958 
 2273   0.0000       5.083439       138.3274 
 2274   0.0000       5.085506       138.3836 
 2275   0.0000       5.087133       138.4279 
 2276   0.0000       5.091262       138.5403 
 2277   0.0000       5.092785       138.5817 
 2278   0.0000       5.097041       138.6975 
 2279   0.0000       5.099812       138.7729 
 2280   0.0000       5.102752       138.8529 
 2281   0.0000       5.110404       139.0612 
 2282   0.0000       5.113445       139.1439 
 2283   0.0000       5.117235       139.2470 
 2284   0.0000       5.119219       139.3010 
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 2286   0.0000       5.127796       139.5344 
 2287   0.0000       5.133286       139.6838 
 2288   0.0000       5.135044       139.7317 
 2289   0.0000       5.141805       139.9156 
 2290   0.0000       5.145758       140.0232 
 2291   0.0000       5.148959       140.1103 
 2292   0.0000       5.156339       140.3111 
 2293   0.0000       5.161792       140.4595 
 2294   0.0000       5.166182       140.5790 
 2295   0.0000       5.168586       140.6444 
 2296   0.0000       5.173051       140.7659 
 2297   0.0000       5.176975       140.8726 
 2298   0.0000       5.185127       141.0945 
 2299   0.0000       5.189368       141.2099 
 2300   0.0000       5.195311       141.3716 
 2301   0.0000       5.196529       141.4047 
 2302   0.0000       5.199562       141.4873 
 2303   0.0000       5.206633       141.6797 
 2304   0.0000       5.206780       141.6837 
 2305   0.0000       5.209423       141.7556 
 2306   0.0000       5.215691       141.9262 
 2307   0.0000       5.218029       141.9898 
 2308   0.0000       5.222092       142.1004 
 2309   0.0000       5.223283       142.1328 
 2310   0.0000       5.226457       142.2191 
 2311   0.0000       5.233056       142.3987 
 2312   0.0000       5.236933       142.5042 
 2313   0.0000       5.239718       142.5800 
 2314   0.0000       5.246641       142.7684 
 2315   0.0000       5.252249       142.9210 
 2316   0.0000       5.256680       143.0415 
 2317   0.0000       5.264925       143.2659 
 2318   0.0000       5.273629       143.5027 
 2319   0.0000       5.273984       143.5124 
 2320   0.0000       5.282717       143.7500 
 2321   0.0000       5.285865       143.8357 
 2322   0.0000       5.297430       144.1504 
 2323   0.0000       5.299084       144.1954 
 2324   0.0000       5.300679       144.2388 
 2325   0.0000       5.308686       144.4567 
 2326   0.0000       5.312228       144.5531 
 2327   0.0000       5.317819       144.7052 
 2328   0.0000       5.326648       144.9455 
 2329   0.0000       5.333144       145.1222 
 2330   0.0000       5.338128       145.2579 
 2331   0.0000       5.341378       145.3463 
 2332   0.0000       5.343382       145.4008 
 2333   0.0000       5.344632       145.4348 
 2334   0.0000       5.351598       145.6244 
 2335   0.0000       5.359607       145.8423 
 2336   0.0000       5.363820       145.9570 
 2337   0.0000       5.369021       146.0985 
 2338   0.0000       5.377258       146.3226 
 2339   0.0000       5.379785       146.3914 
 2340   0.0000       5.383236       146.4853 
 2341   0.0000       5.391309       146.7050 
 2342   0.0000       5.395340       146.8147 
 2343   0.0000       5.399586       146.9302 
 2344   0.0000       5.405933       147.1029 
 2345   0.0000       5.410093       147.2161 
 2346   0.0000       5.414684       147.3410 
 2347   0.0000       5.418412       147.4425 
 2348   0.0000       5.428603       147.7198 
 2349   0.0000       5.437893       147.9726 
 2350   0.0000       5.440514       148.0439 
 2351   0.0000       5.461220       148.6074 
 2352   0.0000       5.465697       148.7292 
 2353   0.0000       5.472097       148.9033 
 2354   0.0000       5.478635       149.0812 
 2355   0.0000       5.499675       149.6538 
 2356   0.0000       5.505061       149.8003 
 2357   0.0000       5.511389       149.9725 
 2358   0.0000       5.519047       150.1809 
 2359   0.0000       5.537088       150.6718 
 2360   0.0000       5.541239       150.7848 
 2361   0.0000       5.547297       150.9496 
 2362   0.0000       5.554099       151.1347 
 2363   0.0000       5.564388       151.4147 
 2364   0.0000       5.586229       152.0090 
 2365   0.0000       5.607308       152.5826 
 2366   0.0000       5.614849       152.7878 
 2367   0.0000       5.628401       153.1566 
 2368   0.0000       5.644565       153.5964 
 2369   0.0000       5.648745       153.7102 
 2370   0.0000       5.653604       153.8424 
 2371   0.0000       5.654826       153.8756 
 2372   0.0000       5.658210       153.9677 
 2373   0.0000       5.664527       154.1396 
 2374   0.0000       5.673372       154.3803 
 2375   0.0000       5.675807       154.4466 
 2376   0.0000       5.679578       154.5492 
 2377   0.0000       5.681312       154.5964 
 2378   0.0000       5.697925       155.0484 
 2379   0.0000       5.702252       155.1662 
 2380   0.0000       5.714643       155.5033 
 2381   0.0000       5.722321       155.7123 
 2382   0.0000       5.729099       155.8967 
 2383   0.0000       5.730524       155.9355 
 2384   0.0000       5.744327       156.3111 
 2385   0.0000       5.753412       156.5583 
 2386   0.0000       5.769527       156.9968 
 2387   0.0000       5.770508       157.0235 
 2388   0.0000       5.787966       157.4986 
 2389   0.0000       5.794655       157.6806 
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 2391   0.0000       5.809902       158.0955 
 2392   0.0000       5.816571       158.2769 
 2393   0.0000       5.818159       158.3202 
 2394   0.0000       5.819809       158.3651 
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 2396   0.0000       5.837358       158.8426 
 2397   0.0000       5.844634       159.0406 
 2398   0.0000       5.845830       159.0731 
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 2400   0.0000       5.861789       159.5074 
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 2413   0.0000       5.977037       162.6434 
 2414   0.0000       5.984416       162.8442 
 2415   0.0000       5.991003       163.0235 
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 2418   0.0000       6.002137       163.3265 
 2419   0.0000       6.005371       163.4144 
 2420   0.0000       6.009325       163.5220 
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 2422   0.0000       6.017754       163.7514 
 2423   0.0000       6.028136       164.0339 
 2424   0.0000       6.031482       164.1250 
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 2427   0.0000       6.042644       164.4287 
 2428   0.0000       6.044395       164.4763 
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 2438   0.0000       6.065180       165.0419 
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 2455   0.0000       6.121338       166.5701 
 2456   0.0000       6.130944       166.8315 
 2457   0.0000       6.136459       166.9815 
 2458   0.0000       6.144860       167.2101 
 2459   0.0000       6.149380       167.3331 
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 2547   0.0000       6.585870       179.2106 
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 2655   0.0000       6.803231       185.1253 
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 2676   0.0000       6.844518       186.2488 
 2677   0.0000       6.845625       186.2789 
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 2686   0.0000       6.869715       186.9344 
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 2688   0.0000       6.873680       187.0423 
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 2690   0.0000       6.880129       187.2178 
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 2695   0.0000       6.893223       187.5741 
 2696   0.0000       6.894576       187.6109 
 2697   0.0000       6.895259       187.6295 
 2698   0.0000       6.896904       187.6743 
 2699   0.0000       6.902520       187.8271 
 2700   0.0000       6.903266       187.8474 
 2701   0.0000       6.904289       187.8753 
 2702   0.0000       6.906659       187.9397 
 2703   0.0000       6.908478       187.9892 
 2704   0.0000       6.909783       188.0248 
 2705   0.0000       6.915762       188.1874 
 2706   0.0000       6.917098       188.2238 
 2707   0.0000       6.918901       188.2729 
 2708   0.0000       6.925727       188.4586 
 2709   0.0000       6.932312       188.6378 
 2710   0.0000       6.933298       188.6646 
 2711   0.0000       6.936254       188.7451 
 2712   0.0000       6.937336       188.7745 
 2713   0.0000       6.939391       188.8304 
 2714   0.0000       6.942022       188.9020 
 2715   0.0000       6.943752       188.9491 
 2716   0.0000       6.949812       189.1140 
 2717   0.0000       6.956178       189.2872 
 2718   0.0000       6.958852       189.3600 
 2719   0.0000       6.960589       189.4073 
 2720   0.0000       6.963874       189.4966 
 2721   0.0000       6.967361       189.5915 
 2722   0.0000       6.971460       189.7031 
 2723   0.0000       6.975696       189.8183 
 2724   0.0000       6.976843       189.8496 
 2725   0.0000       6.980627       189.9525 
 2726   0.0000       6.983584       190.0330 
 2727   0.0000       6.984222       190.0503 
 2728   0.0000       6.987524       190.1402 
 2729   0.0000       6.989705       190.1995 
 2730   0.0000       6.991688       190.2535 
 2731   0.0000       6.994432       190.3282 
 2732   0.0000       7.000464       190.4923 
 2733   0.0000       7.002460       190.5466 
 2734   0.0000       7.008091       190.6998 
 2735   0.0000       7.013701       190.8525 
 2736   0.0000       7.017868       190.9659 
 2737   0.0000       7.023260       191.1126 
 2738   0.0000       7.024300       191.1409 
 2739   0.0000       7.031432       191.3350 
 2740   0.0000       7.032593       191.3666 
 2741   0.0000       7.034741       191.4250 
 2742   0.0000       7.040269       191.5755 
 2743   0.0000       7.043899       191.6742 
 2744   0.0000       7.046604       191.7479 
 2745   0.0000       7.051099       191.8702 
 2746   0.0000       7.053762       191.9426 
 2747   0.0000       7.059048       192.0865 
 2748   0.0000       7.061387       192.1501 
 2749   0.0000       7.071076       192.4138 
 2750   0.0000       7.077854       192.5982 
 2751   0.0000       7.086141       192.8237 
 2752   0.0000       7.094155       193.0418 
 2753   0.0000       7.098908       193.1711 
 2754   0.0000       7.102969       193.2816 
 2755   0.0000       7.108290       193.4264 
 2756   0.0000       7.116426       193.6478 
 2757   0.0000       7.122528       193.8138 
 2758   0.0000       7.128938       193.9883 
 2759   0.0000       7.137086       194.2100 
 2760   0.0000       7.147129       194.4833 
 2761   0.0000       7.148605       194.5234 
 2762   0.0000       7.156780       194.7459 
 2763   0.0000       7.172120       195.1633 
 2764   0.0000       7.175734       195.2616 
 2765   0.0000       7.182251       195.4390 
 2766   0.0000       7.183935       195.4848 
 2767   0.0000       7.191475       195.6900 
 2768   0.0000       7.219304       196.4473 
 2769   0.0000       7.222070       196.5225 
 2770   0.0000       7.227798       196.6784 
 2771   0.0000       7.233019       196.8205 
 2772   0.0000       7.238434       196.9678 
 2773   0.0000       7.240566       197.0258 
 2774   0.0000       7.245096       197.1491 
 2775   0.0000       7.250857       197.3059 
 2776   0.0000       7.257174       197.4777 
 2777   0.0000       7.258972       197.5267 
 2778   0.0000       7.262804       197.6310 
 2779   0.0000       7.265347       197.7002 
 2780   0.0000       7.269396       197.8103 
 2781   0.0000       7.273724       197.9281 
 2782   0.0000       7.279094       198.0742 
 2783   0.0000       7.284474       198.2206 
 2784   0.0000       7.285358       198.2447 
 2785   0.0000       7.293610       198.4692 
 2786   0.0000       7.297969       198.5878 
 2787   0.0000       7.299007       198.6161 
 2788   0.0000       7.302372       198.7077 
 2789   0.0000       7.317630       199.1228 
 2790   0.0000       7.325681       199.3419 
 2791   0.0000       7.329478       199.4452 
 2792   0.0000       7.334301       199.5765 
 2793   0.0000       7.335715       199.6150 
 2794   0.0000       7.339169       199.7089 
 2795   0.0000       7.340786       199.7529 
 2796   0.0000       7.347280       199.9297 
 2797   0.0000       7.348799       199.9710 
 2798   0.0000       7.353120       200.0886 
 2799   0.0000       7.357699       200.2132 
 2800   0.0000       7.360592       200.2919 
 2801   0.0000       7.366075       200.4411 
 2802   0.0000       7.368102       200.4962 
 2803   0.0000       7.371587       200.5911 
 2804   0.0000       7.373350       200.6391 
 2805   0.0000       7.373737       200.6496 
 2806   0.0000       7.382044       200.8756 
 2807   0.0000       7.388745       201.0580 
 2808   0.0000       7.389921       201.0900 
 2809   0.0000       7.394255       201.2079 
 2810   0.0000       7.395336       201.2373 
 2811   0.0000       7.401671       201.4097 
 2812   0.0000       7.403511       201.4598 
 2813   0.0000       7.406209       201.5332 
 2814   0.0000       7.418628       201.8711 
 2815   0.0000       7.423295       201.9981 
 2816   0.0000       7.427339       202.1082 
 2817   0.0000       7.428681       202.1447 
 2818   0.0000       7.431004       202.2079 
 2819   0.0000       7.433052       202.2636 
 2820   0.0000       7.436478       202.3568 
 2821   0.0000       7.437587       202.3870 
 2822   0.0000       7.447877       202.6670 
 2823   0.0000       7.461297       203.0322 
 2824   0.0000       7.464446       203.1179 
 2825   0.0000       7.467782       203.2087 
 2826   0.0000       7.475177       203.4099 
 2827   0.0000       7.484961       203.6761 
 2828   0.0000       7.490889       203.8374 
 2829   0.0000       7.492124       203.8710 
 2830   0.0000       7.504874       204.2180 
 2831   0.0000       7.511621       204.4016 
 2832   0.0000       7.518346       204.5846 
 2833   0.0000       7.521110       204.6598 
 2834   0.0000       7.525698       204.7847 
 2835   0.0000       7.536359       205.0747 
 2836   0.0000       7.550009       205.4462 
 2837   0.0000       7.556896       205.6336 
 2838   0.0000       7.561352       205.7548 
 2839   0.0000       7.569285       205.9707 
 2840   0.0000       7.577123       206.1840 
 2841   0.0000       7.580119       206.2655 
 2842   0.0000       7.585329       206.4073 
 2843   0.0000       7.586181       206.4305 
 2844   0.0000       7.601957       206.8598 
 2845   0.0000       7.610529       207.0930 
 2846   0.0000       7.619607       207.3400 
 2847   0.0000       7.629918       207.6206 
 2848   0.0000       7.651529       208.2087 
 2849   0.0000       7.658366       208.3947 
 2850   0.0000       7.672574       208.7814 
 2851   0.0000       7.683753       209.0856 
 2852   0.0000       7.691375       209.2929 
 2853   0.0000       7.727555       210.2775 
 2854   0.0000       7.733433       210.4374 
 2855   0.0000       7.754293       211.0050 
 2856   0.0000       7.978108       217.0953 
 2857   0.0000       8.038254       218.7320 
 2858   0.0000       8.066146       219.4910 
 2859   0.0000       8.077060       219.7880 
 2860   0.0000       8.109846       220.6801 
 2861   0.0000       8.119575       220.9449 
 2862   0.0000       8.127980       221.1736 
 2863   0.0000       8.129277       221.2089 
 2864   0.0000       8.133372       221.3203 
 2865   0.0000       8.139855       221.4967 
 2866   0.0000       8.146484       221.6771 
 2867   0.0000       8.152062       221.8289 
 2868   0.0000       8.169047       222.2911 
 2869   0.0000       8.181916       222.6413 
 2870   0.0000       8.186821       222.7747 
 2871   0.0000       8.201913       223.1854 
 2872   0.0000       8.212972       223.4863 
 2873   0.0000       8.233604       224.0478 
 2874   0.0000       8.236016       224.1134 
 2875   0.0000       8.261676       224.8116 
 2876   0.0000       8.266822       224.9517 
 2877   0.0000       8.273120       225.1230 
 2878   0.0000       8.296353       225.7552 
 2879   0.0000       8.323728       226.5001 
 2880   0.0000       8.330540       226.6855 
 2881   0.0000       8.345174       227.0837 
 2882   0.0000       8.349567       227.2033 
 2883   0.0000       8.364687       227.6147 
 2884   0.0000       8.371115       227.7896 
 2885   0.0000       8.375537       227.9099 
 2886   0.0000       8.382193       228.0911 
 2887   0.0000       8.386617       228.2115 
 2888   0.0000       8.418058       229.0670 
 2889   0.0000       8.428464       229.3502 
 2890   0.0000       8.466780       230.3928 
 2891   0.0000       8.494151       231.1376 
 2892   0.0000      12.814776       348.7078 
 2893   0.0000      12.989785       353.4700 
 2894   0.0000      13.015065       354.1579 
 2895   0.0000      13.065890       355.5409 
 2896   0.0000      13.194248       359.0337 
 2897   0.0000      13.231376       360.0440 
 2898   0.0000      13.259871       360.8194 
 2899   0.0000      13.404630       364.7585 
 2900   0.0000      13.557325       368.9136 
 2901   0.0000      13.598980       370.0471 
 2902   0.0000      13.630218       370.8971 
 2903   0.0000      13.666145       371.8747 
 2904   0.0000      13.774057       374.8112 
 2905   0.0000      13.790182       375.2499 
 2906   0.0000      13.807897       375.7320 
 2907   0.0000      13.837197       376.5293 
 2908   0.0000      13.907462       378.4413 
 2909   0.0000      13.992855       380.7649 
 2910   0.0000      14.042556       382.1174 
 2911   0.0000      14.163448       385.4070 
 2912   0.0000      14.213385       386.7659 
 2913   0.0000      14.258629       387.9970 
 2914   0.0000      14.343820       390.3152 
 2915   0.0000      14.402069       391.9002 
 2916   0.0000      14.443497       393.0275 
 2917   0.0000      14.463731       393.5781 
 2918   0.0000      14.631859       398.1531 
 2919   0.0000      14.800040       402.7295 
 2920   0.0000      14.881368       404.9426 
 2921   0.0000      14.931422       406.3046 
 2922   0.0000      15.014155       408.5559 
 2923   0.0000      15.036400       409.1612 
 2924   0.0000      15.185651       413.2226 
 2925   0.0000      15.279194       415.7680 
 2926   0.0000      15.356724       417.8777 
 2927   0.0000      15.506163       421.9441 
 2928   0.0000      15.759521       428.8384 
 2929   0.0000      16.053090       436.8268 
 2930   0.0000      16.398772       446.2333 
 2931   0.0000      17.162374       467.0119 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.523204
   1 H :    0.201172
   2 H :    0.248032
   3 C :   -0.097549
   4 H :    0.180649
   5 H :    0.139148
   6 C :   -0.315518
   7 H :    0.238255
   8 H :    0.175146
   9 C :   -0.313537
  10 H :    0.220729
  11 H :    0.266693
  12 O :   -0.413189
  13 H :    0.137356
  14 O :   -0.464819
  15 H :    0.241266
  16 O :   -0.495074
  17 H :    0.240466
  18 H :    0.248379
  19 O :   -0.556124
  20 H :    0.301711
  21 H :    0.271193
  22 O :   -0.494379
  23 H :    0.266556
  24 H :    0.220753
  25 O :   -0.639288
  26 H :    0.295096
  27 H :    0.288680
  28 O :   -0.477477
  29 H :    0.284354
  30 H :    0.190880
  31 O :   -0.618672
  32 H :    0.313969
  33 H :    0.249251
  34 O :   -0.528278
  35 H :    0.197981
  36 H :    0.338701
  37 O :   -0.516726
  38 H :    0.291326
  39 H :    0.280182
  40 O :   -0.583234
  41 H :    0.268600
  42 H :    0.339055
  43 O :   -0.588602
  44 H :    0.317607
  45 H :    0.274025
  46 O :   -0.583401
  47 H :    0.279311
  48 H :    0.295524
  49 O :   -0.649941
  50 H :    0.281789
  51 H :    0.350475
  52 O :   -0.645543
  53 H :    0.265185
  54 H :    0.343286
  55 O :   -0.578993
  56 H :    0.304881
  57 H :    0.298988
  58 O :   -0.521860
  59 H :    0.312841
  60 H :    0.213102
  61 O :   -0.617243
  62 H :    0.287867
  63 H :    0.270241
  64 O :   -0.537773
  65 H :    0.291207
  66 H :    0.253559
  67 O :   -0.596281
  68 H :    0.322216
  69 H :    0.251211
  70 O :   -0.663152
  71 H :    0.349112
  72 H :    0.296902
  73 O :   -0.527710
  74 H :    0.278808
  75 H :    0.251267
  76 O :   -0.590962
  77 H :    0.289228
  78 H :    0.310895
  79 O :   -0.603073
  80 H :    0.362607
  81 H :    0.256069
  82 O :   -0.564278
  83 H :    0.387291
  84 H :    0.206380
  85 O :   -0.564545
  86 H :    0.262738
  87 H :    0.259092
  88 O :   -0.600726
  89 H :    0.317364
  90 H :    0.300825
  91 O :   -0.431279
  92 H :    0.229610
  93 H :    0.208726
  94 O :   -0.676075
  95 H :    0.368681
  96 H :    0.306485
  97 O :   -0.628237
  98 H :    0.303167
  99 H :    0.383551
 100 O :   -0.550973
 101 H :    0.287255
 102 H :    0.261579
 103 O :   -0.521211
 104 H :    0.309677
 105 H :    0.214797
 106 O :   -0.503032
 107 H :    0.233863
 108 H :    0.265526
 109 O :   -0.461854
 110 H :    0.271651
 111 H :    0.256761
 112 O :   -0.608734
 113 H :    0.335553
 114 H :    0.324991
 115 O :   -0.488707
 116 H :    0.253027
 117 H :    0.248880
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.594317
   1 H :    0.172921
   2 H :    0.110573
   3 C :   -0.336788
   4 H :    0.190631
   5 H :    0.123240
   6 C :   -0.371537
   7 H :    0.126631
   8 H :    0.144214
   9 C :   -0.568567
  10 H :    0.162577
  11 H :    0.134751
  12 O :    0.310256
  13 H :   -0.056895
  14 O :    0.256596
  15 H :   -0.013829
  16 O :    0.231157
  17 H :   -0.116314
  18 H :   -0.108639
  19 O :    0.297875
  20 H :   -0.206482
  21 H :   -0.036631
  22 O :    0.267940
  23 H :   -0.142430
  24 H :   -0.126269
  25 O :    0.237937
  26 H :   -0.105368
  27 H :   -0.161836
  28 O :    0.359877
  29 H :   -0.121440
  30 H :   -0.192506
  31 O :    0.285910
  32 H :   -0.174877
  33 H :   -0.195332
  34 O :    0.230135
  35 H :   -0.208751
  36 H :    0.008454
  37 O :    0.382120
  38 H :   -0.105485
  39 H :   -0.161601
  40 O :    0.231493
  41 H :   -0.140717
  42 H :   -0.042887
  43 O :    0.176125
  44 H :   -0.158099
  45 H :   -0.070929
  46 O :    0.173028
  47 H :   -0.094570
  48 H :   -0.123976
  49 O :    0.261963
  50 H :   -0.094099
  51 H :   -0.188223
  52 O :    0.151024
  53 H :   -0.164839
  54 H :   -0.116317
  55 O :    0.230154
  56 H :   -0.055129
  57 H :   -0.114418
  58 O :    0.275872
  59 H :   -0.078184
  60 H :   -0.238346
  61 O :    0.181149
  62 H :   -0.169797
  63 H :   -0.146909
  64 O :    0.213147
  65 H :   -0.084123
  66 H :   -0.142686
  67 O :    0.211293
  68 H :   -0.089206
  69 H :   -0.155286
  70 O :    0.145275
  71 H :   -0.162159
  72 H :   -0.041309
  73 O :    0.271462
  74 H :   -0.134146
  75 H :   -0.196227
  76 O :    0.225831
  77 H :   -0.115788
  78 H :   -0.050840
  79 O :    0.297350
  80 H :   -0.126391
  81 H :   -0.153469
  82 O :    0.239286
  83 H :    0.011754
  84 H :   -0.162190
  85 O :    0.163431
  86 H :   -0.190611
  87 H :   -0.072683
  88 O :    0.189134
  89 H :   -0.033314
  90 H :   -0.114745
  91 O :    0.360445
  92 H :   -0.094801
  93 H :   -0.146194
  94 O :    0.113425
  95 H :   -0.007367
  96 H :   -0.153084
  97 O :    0.266883
  98 H :   -0.086522
  99 H :   -0.056622
 100 O :    0.196557
 101 H :   -0.099322
 102 H :   -0.127557
 103 O :    0.281909
 104 H :   -0.105392
 105 H :   -0.159886
 106 O :    0.188234
 107 H :   -0.105470
 108 H :   -0.088090
 109 O :    0.280929
 110 H :   -0.043116
 111 H :   -0.051378
 112 O :    0.319464
 113 H :   -0.098107
 114 H :   -0.118328
 115 O :    0.231996
 116 H :   -0.169451
 117 H :   -0.083218
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.593045  s :     2.593045
      pz      :     0.885433  p :     2.533082
      px      :     0.897467
      py      :     0.750182
      dz2     :     0.174710  d :     1.007442
      dxz     :     0.134961
      dyz     :     0.303483
      dx2y2   :     0.239045
      dxy     :     0.155245
      f0      :     0.053190  f :     0.460747
      f+1     :     0.038075
      f-1     :     0.085519
      f+2     :     0.079655
      f-2     :     0.069963
      f+3     :     0.062597
      f-3     :     0.071748
  1 H s       :     0.667440  s :     0.667440
      pz      :     0.055942  p :     0.134496
      px      :     0.034594
      py      :     0.043960
      dz2     :     0.006696  d :     0.025143
      dxz     :     0.004251
      dyz     :     0.007496
      dx2y2   :     0.003597
      dxy     :     0.003103
  2 H s       :     0.686801  s :     0.686801
      pz      :     0.044031  p :     0.170931
      px      :     0.086956
      py      :     0.039945
      dz2     :     0.003434  d :     0.031695
      dxz     :     0.009398
      dyz     :     0.001507
      dx2y2   :     0.008994
      dxy     :     0.008363
  3 C s       :     2.573189  s :     2.573189
      pz      :     0.860456  p :     2.605567
      px      :     0.877177
      py      :     0.867934
      dz2     :     0.155472  d :     0.831297
      dxz     :     0.132584
      dyz     :     0.220009
      dx2y2   :     0.209093
      dxy     :     0.114138
      f0      :     0.051854  f :     0.326736
      f+1     :     0.032716
      f-1     :     0.056153
      f+2     :     0.058341
      f-2     :     0.044027
      f+3     :     0.035296
      f-3     :     0.048349
  4 H s       :     0.640813  s :     0.640813
      pz      :     0.049636  p :     0.142519
      px      :     0.037380
      py      :     0.055503
      dz2     :     0.005329  d :     0.026037
      dxz     :     0.003542
      dyz     :     0.007561
      dx2y2   :     0.004883
      dxy     :     0.004722
  5 H s       :     0.667311  s :     0.667311
      pz      :     0.050854  p :     0.174909
      px      :     0.077794
      py      :     0.046261
      dz2     :     0.003826  d :     0.034540
      dxz     :     0.010489
      dyz     :     0.001774
      dx2y2   :     0.009095
      dxy     :     0.009356
  6 C s       :     2.553245  s :     2.553245
      pz      :     0.874025  p :     2.616610
      px      :     0.864352
      py      :     0.878233
      dz2     :     0.142751  d :     0.854487
      dxz     :     0.152122
      dyz     :     0.242551
      dx2y2   :     0.186576
      dxy     :     0.130487
      f0      :     0.042372  f :     0.347194
      f+1     :     0.038791
      f-1     :     0.073403
      f+2     :     0.059893
      f-2     :     0.045581
      f+3     :     0.034691
      f-3     :     0.052463
  7 H s       :     0.647028  s :     0.647028
      pz      :     0.057246  p :     0.188961
      px      :     0.077582
      py      :     0.054134
      dz2     :     0.004595  d :     0.037379
      dxz     :     0.010881
      dyz     :     0.003241
      dx2y2   :     0.008970
      dxy     :     0.009692
  8 H s       :     0.657536  s :     0.657536
      pz      :     0.056910  p :     0.164983
      px      :     0.049891
      py      :     0.058181
      dz2     :     0.006815  d :     0.033268
      dxz     :     0.006170
      dyz     :     0.008624
      dx2y2   :     0.004818
      dxy     :     0.006841
  9 C s       :     2.594962  s :     2.594962
      pz      :     0.897561  p :     2.519064
      px      :     0.765409
      py      :     0.856094
      dz2     :     0.135780  d :     0.992241
      dxz     :     0.236956
      dyz     :     0.230956
      dx2y2   :     0.182764
      dxy     :     0.205785
      f0      :     0.069662  f :     0.462300
      f+1     :     0.062644
      f-1     :     0.040423
      f+2     :     0.062694
      f-2     :     0.079487
      f+3     :     0.092352
      f-3     :     0.055038
 10 H s       :     0.664984  s :     0.664984
      pz      :     0.046044  p :     0.145484
      px      :     0.036778
      py      :     0.062663
      dz2     :     0.004595  d :     0.026955
      dxz     :     0.003695
      dyz     :     0.007245
      dx2y2   :     0.005143
      dxy     :     0.006277
 11 H s       :     0.683184  s :     0.683184
      pz      :     0.054197  p :     0.154227
      px      :     0.046311
      py      :     0.053719
      dz2     :     0.005421  d :     0.027837
      dxz     :     0.004768
      dyz     :     0.006603
      dx2y2   :     0.004715
      dxy     :     0.006330
 12 O s       :     3.122611  s :     3.122611
      pz      :     1.352680  p :     4.177023
      px      :     1.324979
      py      :     1.499363
      dz2     :     0.039756  d :     0.318717
      dxz     :     0.106044
      dyz     :     0.044249
      dx2y2   :     0.067957
      dxy     :     0.060712
      f0      :     0.006898  f :     0.071393
      f+1     :     0.017503
      f-1     :     0.004955
      f+2     :     0.009603
      f-2     :     0.010827
      f+3     :     0.012861
      f-3     :     0.008747
 13 H s       :     0.591182  s :     0.591182
      pz      :     0.158327  p :     0.363089
      px      :     0.100746
      py      :     0.104016
      dz2     :     0.032232  d :     0.102623
      dxz     :     0.025532
      dyz     :     0.026620
      dx2y2   :     0.009312
      dxy     :     0.008928
 14 O s       :     3.128311  s :     3.128311
      pz      :     1.431986  p :     4.217360
      px      :     1.531666
      py      :     1.253708
      dz2     :     0.038187  d :     0.326450
      dxz     :     0.041260
      dyz     :     0.103037
      dx2y2   :     0.083535
      dxy     :     0.060431
      f0      :     0.004759  f :     0.071283
      f+1     :     0.002003
      f-1     :     0.018085
      f+2     :     0.013232
      f-2     :     0.008953
      f+3     :     0.008703
      f-3     :     0.015549
 15 H s       :     0.571536  s :     0.571536
      pz      :     0.132611  p :     0.348693
      px      :     0.094959
      py      :     0.121123
      dz2     :     0.019891  d :     0.093600
      dxz     :     0.013848
      dyz     :     0.026489
      dx2y2   :     0.014876
      dxy     :     0.018495
 16 O s       :     3.209034  s :     3.209034
      pz      :     1.405158  p :     4.454769
      px      :     1.520712
      py      :     1.528898
      dz2     :     0.005921  d :     0.086959
      dxz     :     0.028420
      dyz     :     0.019326
      dx2y2   :     0.022166
      dxy     :     0.011127
      f0      :     0.002450  f :     0.018081
      f+1     :     0.002294
      f-1     :     0.001177
      f+2     :     0.005328
      f-2     :     0.003459
      f+3     :     0.002371
      f-3     :     0.001001
 17 H s       :     0.624851  s :     0.624851
      pz      :     0.116963  p :     0.393606
      px      :     0.112147
      py      :     0.164496
      dz2     :     0.023396  d :     0.097857
      dxz     :     0.016418
      dyz     :     0.021745
      dx2y2   :     0.018280
      dxy     :     0.018018
 18 H s       :     0.624116  s :     0.624116
      pz      :     0.121798  p :     0.387922
      px      :     0.168110
      py      :     0.098013
      dz2     :     0.023768  d :     0.096602
      dxz     :     0.024791
      dyz     :     0.014055
      dx2y2   :     0.017107
      dxy     :     0.016881
 19 O s       :     3.164575  s :     3.164575
      pz      :     1.355039  p :     4.378263
      px      :     1.580934
      py      :     1.442290
      dz2     :     0.045991  d :     0.134813
      dxz     :     0.007094
      dyz     :     0.032405
      dx2y2   :     0.036703
      dxy     :     0.012620
      f0      :     0.008602  f :     0.024475
      f+1     :     0.001549
      f-1     :     0.003406
      f+2     :     0.003672
      f-2     :     0.001710
      f+3     :     0.004035
      f-3     :     0.001500
 20 H s       :     0.613031  s :     0.613031
      pz      :     0.257581  p :     0.482515
      px      :     0.119908
      py      :     0.105026
      dz2     :     0.034412  d :     0.110936
      dxz     :     0.039920
      dyz     :     0.035677
      dx2y2   :     0.000509
      dxy     :     0.000419
 21 H s       :     0.592746  s :     0.592746
      pz      :     0.072411  p :     0.355891
      px      :     0.106581
      py      :     0.176899
      dz2     :     0.013122  d :     0.087994
      dxz     :     0.006449
      dyz     :     0.019786
      dx2y2   :     0.024330
      dxy     :     0.024307
 22 O s       :     3.174582  s :     3.174582
      pz      :     1.539178  p :     4.444764
      px      :     1.283845
      py      :     1.621742
      dz2     :     0.006772  d :     0.094624
      dxz     :     0.040132
      dyz     :     0.010378
      dx2y2   :     0.024085
      dxy     :     0.013256
      f0      :     0.002528  f :     0.018090
      f+1     :     0.003161
      f-1     :     0.000241
      f+2     :     0.005782
      f-2     :     0.002470
      f+3     :     0.001070
      f-3     :     0.002838
 23 H s       :     0.620156  s :     0.620156
      pz      :     0.166930  p :     0.421014
      px      :     0.131253
      py      :     0.122831
      dz2     :     0.024158  d :     0.101259
      dxz     :     0.025259
      dyz     :     0.016119
      dx2y2   :     0.015128
      dxy     :     0.020595
 24 H s       :     0.623836  s :     0.623836
      pz      :     0.128153  p :     0.401334
      px      :     0.148435
      py      :     0.124745
      dz2     :     0.013595  d :     0.101099
      dxz     :     0.029874
      dyz     :     0.007484
      dx2y2   :     0.021267
      dxy     :     0.028880
 25 O s       :     3.182128  s :     3.182128
      pz      :     1.543561  p :     4.439823
      px      :     1.445959
      py      :     1.450303
      dz2     :     0.017546  d :     0.121648
      dxz     :     0.035732
      dyz     :     0.018519
      dx2y2   :     0.021839
      dxy     :     0.028012
      f0      :     0.001685  f :     0.018464
      f+1     :     0.003138
      f-1     :     0.001678
      f+2     :     0.004500
      f-2     :     0.002844
      f+3     :     0.003508
      f-3     :     0.001111
 26 H s       :     0.612869  s :     0.612869
      pz      :     0.108276  p :     0.395973
      px      :     0.104028
      py      :     0.183668
      dz2     :     0.009493  d :     0.096527
      dxz     :     0.009055
      dyz     :     0.024460
      dx2y2   :     0.030470
      dxy     :     0.023048
 27 H s       :     0.612704  s :     0.612704
      pz      :     0.195687  p :     0.445698
      px      :     0.155440
      py      :     0.094572
      dz2     :     0.029519  d :     0.103434
      dxz     :     0.025597
      dyz     :     0.015486
      dx2y2   :     0.016739
      dxy     :     0.016093
 28 O s       :     3.151198  s :     3.151198
      pz      :     1.471234  p :     4.359044
      px      :     1.407699
      py      :     1.480111
      dz2     :     0.029954  d :     0.107243
      dxz     :     0.032199
      dyz     :     0.008856
      dx2y2   :     0.012694
      dxy     :     0.023540
      f0      :     0.002436  f :     0.022637
      f+1     :     0.004905
      f-1     :     0.003052
      f+2     :     0.003221
      f-2     :     0.003096
      f+3     :     0.004850
      f-3     :     0.001077
 29 H s       :     0.596023  s :     0.596023
      pz      :     0.177069  p :     0.427505
      px      :     0.149003
      py      :     0.101433
      dz2     :     0.028250  d :     0.097912
      dxz     :     0.023275
      dyz     :     0.015971
      dx2y2   :     0.012756
      dxy     :     0.017660
 30 H s       :     0.630357  s :     0.630357
      pz      :     0.124445  p :     0.446037
      px      :     0.135891
      py      :     0.185700
      dz2     :     0.009365  d :     0.116112
      dxz     :     0.013478
      dyz     :     0.027337
      dx2y2   :     0.040758
      dxy     :     0.025174
 31 O s       :     3.158907  s :     3.158907
      pz      :     1.375445  p :     4.419660
      px      :     1.604947
      py      :     1.439269
      dz2     :     0.045071  d :     0.115722
      dxz     :     0.009093
      dyz     :     0.020578
      dx2y2   :     0.025403
      dxy     :     0.015577
      f0      :     0.008269  f :     0.019801
      f+1     :     0.001059
      f-1     :     0.002723
      f+2     :     0.001357
      f-2     :     0.001098
      f+3     :     0.003703
      f-3     :     0.001593
 32 H s       :     0.591111  s :     0.591111
      pz      :     0.282906  p :     0.484947
      px      :     0.109048
      py      :     0.092993
      dz2     :     0.035131  d :     0.098819
      dxz     :     0.033416
      dyz     :     0.028987
      dx2y2   :     0.000684
      dxy     :     0.000601
 33 H s       :     0.625826  s :     0.625826
      pz      :     0.092993  p :     0.461604
      px      :     0.138945
      py      :     0.229666
      dz2     :     0.013279  d :     0.107903
      dxz     :     0.005918
      dyz     :     0.024883
      dx2y2   :     0.031564
      dxy     :     0.032259
 34 O s       :     3.198022  s :     3.198022
      pz      :     1.353955  p :     4.439458
      px      :     1.451703
      py      :     1.633801
      dz2     :     0.043391  d :     0.112109
      dxz     :     0.025540
      dyz     :     0.013618
      dx2y2   :     0.020199
      dxy     :     0.009360
      f0      :     0.004688  f :     0.020276
      f+1     :     0.003832
      f-1     :     0.003331
      f+2     :     0.002873
      f-2     :     0.000919
      f+3     :     0.003752
      f-3     :     0.000880
 35 H s       :     0.614726  s :     0.614726
      pz      :     0.122840  p :     0.480289
      px      :     0.231676
      py      :     0.125774
      dz2     :     0.016152  d :     0.113735
      dxz     :     0.029852
      dyz     :     0.003654
      dx2y2   :     0.026426
      dxy     :     0.037651
 36 H s       :     0.587109  s :     0.587109
      pz      :     0.142780  p :     0.320688
      px      :     0.076193
      py      :     0.101714
      dz2     :     0.028223  d :     0.083749
      dxz     :     0.022667
      dyz     :     0.026070
      dx2y2   :     0.003600
      dxy     :     0.003188
 37 O s       :     3.129422  s :     3.129422
      pz      :     1.418289  p :     4.336505
      px      :     1.425741
      py      :     1.492476
      dz2     :     0.027027  d :     0.128620
      dxz     :     0.024726
      dyz     :     0.028577
      dx2y2   :     0.024667
      dxy     :     0.023624
      f0      :     0.000796  f :     0.023333
      f+1     :     0.005694
      f-1     :     0.005598
      f+2     :     0.003880
      f-2     :     0.001839
      f+3     :     0.001756
      f-3     :     0.003771
 38 H s       :     0.615748  s :     0.615748
      pz      :     0.156532  p :     0.383798
      px      :     0.092218
      py      :     0.135048
      dz2     :     0.034462  d :     0.105938
      dxz     :     0.020260
      dyz     :     0.026342
      dx2y2   :     0.012196
      dxy     :     0.012678
 39 H s       :     0.615879  s :     0.615879
      pz      :     0.095248  p :     0.439965
      px      :     0.224379
      py      :     0.120339
      dz2     :     0.009602  d :     0.105757
      dxz     :     0.028589
      dyz     :     0.005030
      dx2y2   :     0.032345
      dxy     :     0.030191
 40 O s       :     3.200512  s :     3.200512
      pz      :     1.286068  p :     4.445110
      px      :     1.490264
      py      :     1.668778
      dz2     :     0.023383  d :     0.102586
      dxz     :     0.050748
      dyz     :     0.005542
      dx2y2   :     0.018080
      dxy     :     0.004833
      f0      :     0.004152  f :     0.020298
      f+1     :     0.005669
      f-1     :     0.001334
      f+2     :     0.005215
      f-2     :     0.001594
      f+3     :     0.001437
      f-3     :     0.000897
 41 H s       :     0.620314  s :     0.620314
      pz      :     0.103554  p :     0.419379
      px      :     0.194989
      py      :     0.120837
      dz2     :     0.020533  d :     0.101024
      dxz     :     0.022292
      dyz     :     0.012478
      dx2y2   :     0.021492
      dxy     :     0.024229
 42 H s       :     0.607552  s :     0.607552
      pz      :     0.138336  p :     0.345677
      px      :     0.100594
      py      :     0.106747
      dz2     :     0.026222  d :     0.089659
      dxz     :     0.028942
      dyz     :     0.027722
      dx2y2   :     0.003283
      dxy     :     0.003489
 43 O s       :     3.217735  s :     3.217735
      pz      :     1.469398  p :     4.511495
      px      :     1.457699
      py      :     1.584399
      dz2     :     0.032002  d :     0.077247
      dxz     :     0.014612
      dyz     :     0.006199
      dx2y2   :     0.007486
      dxy     :     0.016948
      f0      :     0.004081  f :     0.017398
      f+1     :     0.004522
      f-1     :     0.002569
      f+2     :     0.000367
      f-2     :     0.001217
      f+3     :     0.000766
      f-3     :     0.003875
 44 H s       :     0.599935  s :     0.599935
      pz      :     0.254159  p :     0.462587
      px      :     0.098648
      py      :     0.109780
      dz2     :     0.034599  d :     0.095576
      dxz     :     0.024675
      dyz     :     0.028466
      dx2y2   :     0.003431
      dxy     :     0.004405
 45 H s       :     0.617829  s :     0.617829
      pz      :     0.083949  p :     0.358306
      px      :     0.143715
      py      :     0.130642
      dz2     :     0.009147  d :     0.094794
      dxz     :     0.019476
      dyz     :     0.008319
      dx2y2   :     0.031131
      dxy     :     0.026721
 46 O s       :     3.215634  s :     3.215634
      pz      :     1.552003  p :     4.534513
      px      :     1.334817
      py      :     1.647693
      dz2     :     0.005569  d :     0.060183
      dxz     :     0.024560
      dyz     :     0.006193
      dx2y2   :     0.015631
      dxy     :     0.008230
      f0      :     0.002221  f :     0.016641
      f+1     :     0.003917
      f-1     :     0.001369
      f+2     :     0.003274
      f-2     :     0.002621
      f+3     :     0.002655
      f-3     :     0.000585
 47 H s       :     0.623472  s :     0.623472
      pz      :     0.152636  p :     0.372314
      px      :     0.097898
      py      :     0.121780
      dz2     :     0.026609  d :     0.098784
      dxz     :     0.021650
      dyz     :     0.020972
      dx2y2   :     0.015948
      dxy     :     0.013605
 48 H s       :     0.623914  s :     0.623914
      pz      :     0.121422  p :     0.404356
      px      :     0.172302
      py      :     0.110631
      dz2     :     0.011579  d :     0.095706
      dxz     :     0.029415
      dyz     :     0.005626
      dx2y2   :     0.021432
      dxy     :     0.027655
 49 O s       :     3.170879  s :     3.170879
      pz      :     1.484340  p :     4.414640
      px      :     1.526793
      py      :     1.403506
      dz2     :     0.025326  d :     0.127910
      dxz     :     0.021429
      dyz     :     0.015062
      dx2y2   :     0.047598
      dxy     :     0.018494
      f0      :     0.001882  f :     0.024608
      f+1     :     0.003866
      f-1     :     0.003246
      f+2     :     0.005873
      f-2     :     0.001124
      f+3     :     0.003763
      f-3     :     0.004853
 50 H s       :     0.617458  s :     0.617458
      pz      :     0.151136  p :     0.375319
      px      :     0.133076
      py      :     0.091108
      dz2     :     0.031888  d :     0.101321
      dxz     :     0.024564
      dyz     :     0.019069
      dx2y2   :     0.012293
      dxy     :     0.013508
 51 H s       :     0.580668  s :     0.580668
      pz      :     0.097326  p :     0.510784
      px      :     0.119527
      py      :     0.293931
      dz2     :     0.011075  d :     0.096772
      dxz     :     0.004539
      dyz     :     0.024990
      dx2y2   :     0.028873
      dxy     :     0.027295
 52 O s       :     3.209453  s :     3.209453
      pz      :     1.464471  p :     4.538494
      px      :     1.634514
      py      :     1.439509
      dz2     :     0.028731  d :     0.084262
      dxz     :     0.014093
      dyz     :     0.012217
      dx2y2   :     0.017964
      dxy     :     0.011257
      f0      :     0.003375  f :     0.016766
      f+1     :     0.003110
      f-1     :     0.004136
      f+2     :     0.001106
      f-2     :     0.000329
      f+3     :     0.001882
      f-3     :     0.002829
 53 H s       :     0.623004  s :     0.623004
      pz      :     0.099429  p :     0.440373
      px      :     0.121464
      py      :     0.219480
      dz2     :     0.009312  d :     0.101462
      dxz     :     0.002375
      dyz     :     0.028421
      dx2y2   :     0.028289
      dxy     :     0.033064
 54 H s       :     0.573336  s :     0.573336
      pz      :     0.240979  p :     0.453413
      px      :     0.133815
      py      :     0.078619
      dz2     :     0.032379  d :     0.089569
      dxz     :     0.027689
      dyz     :     0.020158
      dx2y2   :     0.005318
      dxy     :     0.004024
 55 O s       :     3.216751  s :     3.216751
      pz      :     1.429335  p :     4.464928
      px      :     1.537807
      py      :     1.497786
      dz2     :     0.007198  d :     0.069985
      dxz     :     0.025888
      dyz     :     0.012406
      dx2y2   :     0.015144
      dxy     :     0.009349
      f0      :     0.002253  f :     0.018182
      f+1     :     0.004012
      f-1     :     0.000148
      f+2     :     0.003773
      f-2     :     0.003933
      f+3     :     0.003476
      f-3     :     0.000586
 56 H s       :     0.612393  s :     0.612393
      pz      :     0.094082  p :     0.350575
      px      :     0.111977
      py      :     0.144516
      dz2     :     0.016874  d :     0.092161
      dxz     :     0.011098
      dyz     :     0.019379
      dx2y2   :     0.022012
      dxy     :     0.022797
 57 H s       :     0.627715  s :     0.627715
      pz      :     0.140015  p :     0.385467
      px      :     0.145589
      py      :     0.099863
      dz2     :     0.029149  d :     0.101236
      dxz     :     0.026888
      dyz     :     0.019551
      dx2y2   :     0.013472
      dxy     :     0.012175
 58 O s       :     3.155791  s :     3.155791
      pz      :     1.525180  p :     4.483564
      px      :     1.313293
      py      :     1.645091
      dz2     :     0.011453  d :     0.070670
      dxz     :     0.029314
      dyz     :     0.001573
      dx2y2   :     0.020742
      dxy     :     0.007588
      f0      :     0.001009  f :     0.014103
      f+1     :     0.004548
      f-1     :     0.000544
      f+2     :     0.001891
      f-2     :     0.001921
      f+3     :     0.001388
      f-3     :     0.002802
 59 H s       :     0.621226  s :     0.621226
      pz      :     0.151031  p :     0.362008
      px      :     0.098746
      py      :     0.112232
      dz2     :     0.027120  d :     0.094949
      dxz     :     0.022576
      dyz     :     0.018460
      dx2y2   :     0.011613
      dxy     :     0.015181
 60 H s       :     0.655807  s :     0.655807
      pz      :     0.124087  p :     0.463423
      px      :     0.193619
      py      :     0.145717
      dz2     :     0.009175  d :     0.119117
      dxz     :     0.038189
      dyz     :     0.003221
      dx2y2   :     0.028371
      dxy     :     0.040160
 61 O s       :     3.195699  s :     3.195699
      pz      :     1.585624  p :     4.534499
      px      :     1.476751
      py      :     1.472124
      dz2     :     0.013063  d :     0.074637
      dxz     :     0.026771
      dyz     :     0.007543
      dx2y2   :     0.010762
      dxy     :     0.016499
      f0      :     0.000485  f :     0.014016
      f+1     :     0.002854
      f-1     :     0.001818
      f+2     :     0.003018
      f-2     :     0.001647
      f+3     :     0.003436
      f-3     :     0.000758
 62 H s       :     0.589241  s :     0.589241
      pz      :     0.222690  p :     0.489274
      px      :     0.168884
      py      :     0.097700
      dz2     :     0.024730  d :     0.091281
      dxz     :     0.024135
      dyz     :     0.013584
      dx2y2   :     0.016222
      dxy     :     0.012611
 63 H s       :     0.645327  s :     0.645327
      pz      :     0.109803  p :     0.397761
      px      :     0.117908
      py      :     0.170050
      dz2     :     0.008423  d :     0.103821
      dxz     :     0.009634
      dyz     :     0.024870
      dx2y2   :     0.034717
      dxy     :     0.026177
 64 O s       :     3.203972  s :     3.203972
      pz      :     1.561229  p :     4.506619
      px      :     1.282208
      py      :     1.663182
      dz2     :     0.002696  d :     0.060837
      dxz     :     0.034286
      dyz     :     0.003072
      dx2y2   :     0.013900
      dxy     :     0.006882
      f0      :     0.002456  f :     0.015425
      f+1     :     0.002468
      f-1     :     0.000152
      f+2     :     0.005221
      f-2     :     0.002248
      f+3     :     0.001168
      f-3     :     0.001712
 65 H s       :     0.620896  s :     0.620896
      pz      :     0.133140  p :     0.366490
      px      :     0.125200
      py      :     0.108150
      dz2     :     0.017937  d :     0.096737
      dxz     :     0.028103
      dyz     :     0.010434
      dx2y2   :     0.016493
      dxy     :     0.023770
 66 H s       :     0.639737  s :     0.639737
      pz      :     0.139645  p :     0.403409
      px      :     0.132371
      py      :     0.131393
      dz2     :     0.016862  d :     0.099541
      dxz     :     0.026420
      dyz     :     0.012017
      dx2y2   :     0.020822
      dxy     :     0.023420
 67 O s       :     3.206011  s :     3.206011
      pz      :     1.441928  p :     4.463090
      px      :     1.431432
      py      :     1.589729
      dz2     :     0.026519  d :     0.099112
      dxz     :     0.026683
      dyz     :     0.013132
      dx2y2   :     0.006334
      dxy     :     0.026445
      f0      :     0.004075  f :     0.020494
      f+1     :     0.006041
      f-1     :     0.002685
      f+2     :     0.000867
      f-2     :     0.002035
      f+3     :     0.001505
      f-3     :     0.003286
 68 H s       :     0.586138  s :     0.586138
      pz      :     0.197393  p :     0.410171
      px      :     0.113261
      py      :     0.099517
      dz2     :     0.033424  d :     0.092896
      dxz     :     0.023440
      dyz     :     0.025466
      dx2y2   :     0.004741
      dxy     :     0.005824
 69 H s       :     0.609722  s :     0.609722
      pz      :     0.100097  p :     0.443699
      px      :     0.177131
      py      :     0.166470
      dz2     :     0.008275  d :     0.101865
      dxz     :     0.021832
      dyz     :     0.011692
      dx2y2   :     0.034148
      dxy     :     0.025919
 70 O s       :     3.230067  s :     3.230067
      pz      :     1.300571  p :     4.517116
      px      :     1.649040
      py      :     1.567505
      dz2     :     0.025871  d :     0.090245
      dxz     :     0.005198
      dyz     :     0.031677
      dx2y2   :     0.013861
      dxy     :     0.013637
      f0      :     0.003354  f :     0.017297
      f+1     :     0.000979
      f-1     :     0.005391
      f+2     :     0.003054
      f-2     :     0.002029
      f+3     :     0.001034
      f-3     :     0.001457
 71 H s       :     0.588194  s :     0.588194
      pz      :     0.134260  p :     0.481279
      px      :     0.118955
      py      :     0.228064
      dz2     :     0.018601  d :     0.092686
      dxz     :     0.013581
      dyz     :     0.022438
      dx2y2   :     0.018894
      dxy     :     0.019171
 72 H s       :     0.618209  s :     0.618209
      pz      :     0.140234  p :     0.336586
      px      :     0.096521
      py      :     0.099831
      dz2     :     0.027143  d :     0.086514
      dxz     :     0.026101
      dyz     :     0.027386
      dx2y2   :     0.002705
      dxy     :     0.003180
 73 O s       :     3.185161  s :     3.185161
      pz      :     1.403004  p :     4.459831
      px      :     1.409843
      py      :     1.646983
      dz2     :     0.030616  d :     0.066194
      dxz     :     0.006789
      dyz     :     0.004260
      dx2y2   :     0.022624
      dxy     :     0.001905
      f0      :     0.005869  f :     0.017353
      f+1     :     0.003964
      f-1     :     0.002023
      f+2     :     0.000962
      f-2     :     0.000105
      f+3     :     0.003844
      f-3     :     0.000586
 74 H s       :     0.607446  s :     0.607446
      pz      :     0.086375  p :     0.430635
      px      :     0.231650
      py      :     0.112610
      dz2     :     0.010784  d :     0.096065
      dxz     :     0.026612
      dyz     :     0.001084
      dx2y2   :     0.024526
      dxy     :     0.033059
 75 H s       :     0.646732  s :     0.646732
      pz      :     0.184201  p :     0.433451
      px      :     0.108422
      py      :     0.140828
      dz2     :     0.036580  d :     0.116044
      dxz     :     0.034590
      dyz     :     0.040547
      dx2y2   :     0.002370
      dxy     :     0.001956
 76 O s       :     3.207746  s :     3.207746
      pz      :     1.424215  p :     4.478892
      px      :     1.490185
      py      :     1.564492
      dz2     :     0.013248  d :     0.071764
      dxz     :     0.016195
      dyz     :     0.019821
      dx2y2   :     0.012264
      dxy     :     0.010235
      f0      :     0.001776  f :     0.015768
      f+1     :     0.001559
      f-1     :     0.003989
      f+2     :     0.003546
      f-2     :     0.001331
      f+3     :     0.001310
      f-3     :     0.002258
 77 H s       :     0.629889  s :     0.629889
      pz      :     0.097497  p :     0.384601
      px      :     0.175449
      py      :     0.111654
      dz2     :     0.015876  d :     0.101298
      dxz     :     0.024137
      dyz     :     0.007101
      dx2y2   :     0.026938
      dxy     :     0.027245
 78 H s       :     0.619785  s :     0.619785
      pz      :     0.142229  p :     0.342935
      px      :     0.082108
      py      :     0.118597
      dz2     :     0.028768  d :     0.088120
      dxz     :     0.018334
      dyz     :     0.024307
      dx2y2   :     0.008309
      dxy     :     0.008402
 79 O s       :     3.166777  s :     3.166777
      pz      :     1.365431  p :     4.402855
      px      :     1.622198
      py      :     1.415227
      dz2     :     0.017113  d :     0.112651
      dxz     :     0.019826
      dyz     :     0.039555
      dx2y2   :     0.027860
      dxy     :     0.008296
      f0      :     0.003802  f :     0.020368
      f+1     :     0.004546
      f-1     :     0.000520
      f+2     :     0.005676
      f-2     :     0.002019
      f+3     :     0.001601
      f-3     :     0.002205
 80 H s       :     0.588353  s :     0.588353
      pz      :     0.123208  p :     0.447055
      px      :     0.103492
      py      :     0.220354
      dz2     :     0.016209  d :     0.090983
      dxz     :     0.008450
      dyz     :     0.022410
      dx2y2   :     0.021060
      dxy     :     0.022854
 81 H s       :     0.633859  s :     0.633859
      pz      :     0.175167  p :     0.415595
      px      :     0.146860
      py      :     0.093568
      dz2     :     0.033819  d :     0.104015
      dxz     :     0.030658
      dyz     :     0.025311
      dx2y2   :     0.008008
      dxy     :     0.006219
 82 O s       :     3.208938  s :     3.208938
      pz      :     1.573019  p :     4.446845
      px      :     1.358544
      py      :     1.515282
      dz2     :     0.016944  d :     0.085458
      dxz     :     0.024795
      dyz     :     0.005747
      dx2y2   :     0.007985
      dxy     :     0.029988
      f0      :     0.001440  f :     0.019474
      f+1     :     0.002788
      f-1     :     0.001819
      f+2     :     0.001457
      f-2     :     0.003516
      f+3     :     0.004775
      f-3     :     0.003678
 83 H s       :     0.580443  s :     0.580443
      pz      :     0.084720  p :     0.323419
      px      :     0.095833
      py      :     0.142867
      dz2     :     0.007897  d :     0.084384
      dxz     :     0.011538
      dyz     :     0.015904
      dx2y2   :     0.026387
      dxy     :     0.022659
 84 H s       :     0.640847  s :     0.640847
      pz      :     0.139936  p :     0.411064
      px      :     0.137961
      py      :     0.133168
      dz2     :     0.023222  d :     0.110279
      dxz     :     0.024939
      dyz     :     0.013727
      dx2y2   :     0.021282
      dxy     :     0.027110
 85 O s       :     3.236128  s :     3.236128
      pz      :     1.527992  p :     4.500156
      px      :     1.497808
      py      :     1.474356
      dz2     :     0.008225  d :     0.081437
      dxz     :     0.023066
      dyz     :     0.009785
      dx2y2   :     0.033642
      dxy     :     0.006719
      f0      :     0.001056  f :     0.018848
      f+1     :     0.002152
      f-1     :     0.002330
      f+2     :     0.005168
      f-2     :     0.001080
      f+3     :     0.001938
      f-3     :     0.005123
 86 H s       :     0.588273  s :     0.588273
      pz      :     0.108810  p :     0.501183
      px      :     0.098453
      py      :     0.293920
      dz2     :     0.011697  d :     0.101155
      dxz     :     0.002459
      dyz     :     0.029860
      dx2y2   :     0.028245
      dxy     :     0.028894
 87 H s       :     0.614034  s :     0.614034
      pz      :     0.129194  p :     0.369748
      px      :     0.149040
      py      :     0.091514
      dz2     :     0.022607  d :     0.088902
      dxz     :     0.022677
      dyz     :     0.011903
      dx2y2   :     0.015289
      dxy     :     0.016427
 88 O s       :     3.229894  s :     3.229894
      pz      :     1.448458  p :     4.496534
      px      :     1.494397
      py      :     1.553679
      dz2     :     0.023481  d :     0.066360
      dxz     :     0.011650
      dyz     :     0.003913
      dx2y2   :     0.006460
      dxy     :     0.020855
      f0      :     0.003541  f :     0.018079
      f+1     :     0.003867
      f-1     :     0.003477
      f+2     :     0.000312
      f-2     :     0.001795
      f+3     :     0.002518
      f-3     :     0.002569
 89 H s       :     0.605492  s :     0.605492
      pz      :     0.154246  p :     0.339545
      px      :     0.088989
      py      :     0.096310
      dz2     :     0.031736  d :     0.088276
      dxz     :     0.022492
      dyz     :     0.024990
      dx2y2   :     0.003915
      dxy     :     0.005143
 90 H s       :     0.625339  s :     0.625339
      pz      :     0.093958  p :     0.387089
      px      :     0.141148
      py      :     0.151984
      dz2     :     0.009848  d :     0.102316
      dxz     :     0.016576
      dyz     :     0.013844
      dx2y2   :     0.035937
      dxy     :     0.026112
 91 O s       :     3.159062  s :     3.159062
      pz      :     1.436761  p :     4.360448
      px      :     1.609910
      py      :     1.313777
      dz2     :     0.036695  d :     0.098488
      dxz     :     0.007295
      dyz     :     0.030008
      dx2y2   :     0.014884
      dxy     :     0.009606
      f0      :     0.006071  f :     0.021557
      f+1     :     0.000616
      f-1     :     0.006180
      f+2     :     0.003373
      f-2     :     0.002230
      f+3     :     0.002486
      f-3     :     0.000601
 92 H s       :     0.618653  s :     0.618653
      pz      :     0.159311  p :     0.374669
      px      :     0.114729
      py      :     0.100630
      dz2     :     0.031952  d :     0.101478
      dxz     :     0.022806
      dyz     :     0.023055
      dx2y2   :     0.010159
      dxy     :     0.013506
 93 H s       :     0.631848  s :     0.631848
      pz      :     0.122127  p :     0.403872
      px      :     0.135830
      py      :     0.145915
      dz2     :     0.012261  d :     0.110473
      dxz     :     0.008155
      dyz     :     0.032050
      dx2y2   :     0.026884
      dxy     :     0.031123
 94 O s       :     3.243918  s :     3.243918
      pz      :     1.404688  p :     4.557252
      px      :     1.459891
      py      :     1.692674
      dz2     :     0.032042  d :     0.069731
      dxz     :     0.008969
      dyz     :     0.002406
      dx2y2   :     0.016824
      dxy     :     0.009490
      f0      :     0.005429  f :     0.015675
      f+1     :     0.003236
      f-1     :     0.001602
      f+2     :     0.000384
      f-2     :     0.000838
      f+3     :     0.001196
      f-3     :     0.002990
 95 H s       :     0.603714  s :     0.603714
      pz      :     0.158947  p :     0.323085
      px      :     0.070277
      py      :     0.093861
      dz2     :     0.031466  d :     0.080567
      dxz     :     0.020355
      dyz     :     0.025555
      dx2y2   :     0.001653
      dxy     :     0.001538
 96 H s       :     0.625745  s :     0.625745
      pz      :     0.089003  p :     0.429270
      px      :     0.210136
      py      :     0.130131
      dz2     :     0.011552  d :     0.098069
      dxz     :     0.023152
      dyz     :     0.003953
      dx2y2   :     0.028759
      dxy     :     0.030653
 97 O s       :     3.198802  s :     3.198802
      pz      :     1.413603  p :     4.405489
      px      :     1.392069
      py      :     1.599817
      dz2     :     0.034319  d :     0.105845
      dxz     :     0.017890
      dyz     :     0.008790
      dx2y2   :     0.038125
      dxy     :     0.006722
      f0      :     0.005071  f :     0.022980
      f+1     :     0.006149
      f-1     :     0.003623
      f+2     :     0.002249
      f-2     :     0.000219
      f+3     :     0.003279
      f-3     :     0.002390
 98 H s       :     0.611853  s :     0.611853
      pz      :     0.172473  p :     0.373462
      px      :     0.087685
      py      :     0.113304
      dz2     :     0.035446  d :     0.101208
      dxz     :     0.026647
      dyz     :     0.032398
      dx2y2   :     0.003617
      dxy     :     0.003100
 99 H s       :     0.596041  s :     0.596041
      pz      :     0.088152  p :     0.362509
      px      :     0.171187
      py      :     0.103170
      dz2     :     0.008437  d :     0.098072
      dxz     :     0.029146
      dyz     :     0.001161
      dx2y2   :     0.027034
      dxy     :     0.032293
100 O s       :     3.214797  s :     3.214797
      pz      :     1.335409  p :     4.497674
      px      :     1.503489
      py      :     1.658776
      dz2     :     0.019444  d :     0.072537
      dxz     :     0.026147
      dyz     :     0.007359
      dx2y2   :     0.008004
      dxy     :     0.011583
      f0      :     0.003705  f :     0.018435
      f+1     :     0.005952
      f-1     :     0.000637
      f+2     :     0.003840
      f-2     :     0.001550
      f+3     :     0.001178
      f-3     :     0.001572
101 H s       :     0.621979  s :     0.621979
      pz      :     0.146449  p :     0.377980
      px      :     0.116707
      py      :     0.114824
      dz2     :     0.028605  d :     0.099363
      dxz     :     0.031095
      dyz     :     0.029285
      dx2y2   :     0.004532
      dxy     :     0.005846
102 H s       :     0.611645  s :     0.611645
      pz      :     0.104513  p :     0.414826
      px      :     0.179568
      py      :     0.130745
      dz2     :     0.018794  d :     0.101087
      dxz     :     0.021899
      dyz     :     0.009611
      dx2y2   :     0.025146
      dxy     :     0.025637
103 O s       :     3.181555  s :     3.181555
      pz      :     1.563124  p :     4.448914
      px      :     1.484544
      py      :     1.401246
      dz2     :     0.005851  d :     0.069186
      dxz     :     0.017350
      dyz     :     0.010205
      dx2y2   :     0.018595
      dxy     :     0.017185
      f0      :     0.002163  f :     0.018435
      f+1     :     0.000586
      f-1     :     0.001405
      f+2     :     0.002596
      f-2     :     0.002648
      f+3     :     0.004829
      f-3     :     0.004209
104 H s       :     0.618240  s :     0.618240
      pz      :     0.121444  p :     0.385320
      px      :     0.170900
      py      :     0.092976
      dz2     :     0.017514  d :     0.101832
      dxz     :     0.026044
      dyz     :     0.008891
      dx2y2   :     0.027191
      dxy     :     0.022192
105 H s       :     0.630804  s :     0.630804
      pz      :     0.123781  p :     0.419907
      px      :     0.119858
      py      :     0.176269
      dz2     :     0.015557  d :     0.109174
      dxz     :     0.007666
      dyz     :     0.030125
      dx2y2   :     0.024355
      dxy     :     0.031471
106 O s       :     3.216583  s :     3.216583
      pz      :     1.507214  p :     4.514688
      px      :     1.517598
      py      :     1.489876
      dz2     :     0.015456  d :     0.063718
      dxz     :     0.020788
      dyz     :     0.001988
      dx2y2   :     0.009764
      dxy     :     0.015721
      f0      :     0.000673  f :     0.016777
      f+1     :     0.005084
      f-1     :     0.002956
      f+2     :     0.002780
      f-2     :     0.000641
      f+3     :     0.003897
      f-3     :     0.000745
107 H s       :     0.632225  s :     0.632225
      pz      :     0.161986  p :     0.377405
      px      :     0.123052
      py      :     0.092368
      dz2     :     0.032192  d :     0.095839
      dxz     :     0.025082
      dyz     :     0.018724
      dx2y2   :     0.009386
      dxy     :     0.010456
108 H s       :     0.617576  s :     0.617576
      pz      :     0.093939  p :     0.371759
      px      :     0.110152
      py      :     0.167668
      dz2     :     0.008647  d :     0.098755
      dxz     :     0.007286
      dyz     :     0.023538
      dx2y2   :     0.032689
      dxy     :     0.026595
109 O s       :     3.194156  s :     3.194156
      pz      :     1.485578  p :     4.380049
      px      :     1.377554
      py      :     1.516916
      dz2     :     0.031871  d :     0.118945
      dxz     :     0.028199
      dyz     :     0.020773
      dx2y2   :     0.014663
      dxy     :     0.023438
      f0      :     0.007055  f :     0.025921
      f+1     :     0.001513
      f-1     :     0.002268
      f+2     :     0.005269
      f-2     :     0.005389
      f+3     :     0.003542
      f-3     :     0.000885
110 H s       :     0.604519  s :     0.604519
      pz      :     0.121079  p :     0.345577
      px      :     0.135087
      py      :     0.089411
      dz2     :     0.017697  d :     0.093021
      dxz     :     0.027349
      dyz     :     0.008850
      dx2y2   :     0.018956
      dxy     :     0.020168
111 H s       :     0.611079  s :     0.611079
      pz      :     0.120828  p :     0.347596
      px      :     0.091712
      py      :     0.135055
      dz2     :     0.016783  d :     0.092704
      dxz     :     0.014070
      dyz     :     0.021749
      dx2y2   :     0.023615
      dxy     :     0.016486
112 O s       :     3.152015  s :     3.152015
      pz      :     1.430439  p :     4.394262
      px      :     1.417436
      py      :     1.546388
      dz2     :     0.040260  d :     0.112295
      dxz     :     0.014325
      dyz     :     0.008797
      dx2y2   :     0.025192
      dxy     :     0.023721
      f0      :     0.004999  f :     0.021965
      f+1     :     0.005065
      f-1     :     0.001806
      f+2     :     0.000812
      f-2     :     0.001075
      f+3     :     0.003955
      f-3     :     0.004254
113 H s       :     0.592660  s :     0.592660
      pz      :     0.225824  p :     0.411710
      px      :     0.088389
      py      :     0.097498
      dz2     :     0.034669  d :     0.093737
      dxz     :     0.023972
      dyz     :     0.028236
      dx2y2   :     0.003217
      dxy     :     0.003643
114 H s       :     0.622562  s :     0.622562
      pz      :     0.090923  p :     0.389388
      px      :     0.170907
      py      :     0.127558
      dz2     :     0.009706  d :     0.106377
      dxz     :     0.026739
      dyz     :     0.004987
      dx2y2   :     0.032358
      dxy     :     0.032587
115 O s       :     3.201422  s :     3.201422
      pz      :     1.553172  p :     4.467752
      px      :     1.641354
      py      :     1.273227
      dz2     :     0.005390  d :     0.082570
      dxz     :     0.006103
      dyz     :     0.044721
      dx2y2   :     0.021730
      dxy     :     0.004626
      f0      :     0.002455  f :     0.016260
      f+1     :     0.000222
      f-1     :     0.003885
      f+2     :     0.005896
      f-2     :     0.000949
      f+3     :     0.001293
      f-3     :     0.001559
116 H s       :     0.625954  s :     0.625954
      pz      :     0.158502  p :     0.438940
      px      :     0.121921
      py      :     0.158517
      dz2     :     0.017429  d :     0.104557
      dxz     :     0.010541
      dyz     :     0.029780
      dx2y2   :     0.018352
      dxy     :     0.028456
117 H s       :     0.629470  s :     0.629470
      pz      :     0.136568  p :     0.360308
      px      :     0.112354
      py      :     0.111385
      dz2     :     0.018738  d :     0.093440
      dxz     :     0.012741
      dyz     :     0.025850
      dx2y2   :     0.015734
      dxy     :     0.020377
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 Q 


                      *****************************
                      * 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      6.5232     6.0000    -0.5232     4.0074     4.0074     0.0000
  1 H      0.7988     1.0000     0.2012     0.9417     0.9417     0.0000
  2 H      0.7520     1.0000     0.2480     0.9347     0.9347     0.0000
  3 C      6.0975     6.0000    -0.0975     3.4017     3.4017    -0.0000
  4 H      0.8194     1.0000     0.1806     0.9786     0.9786     0.0000
  5 H      0.8609     1.0000     0.1391     1.0466     1.0466    -0.0000
  6 C      6.3155     6.0000    -0.3155     3.4878     3.4878     0.0000
  7 H      0.7617     1.0000     0.2383     0.9591     0.9591     0.0000
  8 H      0.8249     1.0000     0.1751     0.9713     0.9713     0.0000
  9 C      6.3135     6.0000    -0.3135     3.7872     3.7872     0.0000
 10 H      0.7793     1.0000     0.2207     0.9718     0.9718     0.0000
 11 H      0.7333     1.0000     0.2667     0.8564     0.8564     0.0000
 12 O      8.4132     8.0000    -0.4132     1.8144     1.8144     0.0000
 13 H      0.8626     1.0000     0.1374     1.0458     1.0458     0.0000
 14 O      8.4648     8.0000    -0.4648     1.7520     1.7520    -0.0000
 15 H      0.7587     1.0000     0.2413     0.9750     0.9750     0.0000
 16 O      8.4951     8.0000    -0.4951     2.0012     2.0012     0.0000
 17 H      0.7595     1.0000     0.2405     0.9896     0.9896     0.0000
 18 H      0.7516     1.0000     0.2484     0.9873     0.9873    -0.0000
 19 O      8.5561     8.0000    -0.5561     2.0826     2.0826     0.0000
 20 H      0.6983     1.0000     0.3017     0.8893     0.8893     0.0000
 21 H      0.7288     1.0000     0.2712     0.9597     0.9597    -0.0000
 22 O      8.4944     8.0000    -0.4944     2.0291     2.0291     0.0000
 23 H      0.7334     1.0000     0.2666     0.9606     0.9606     0.0000
 24 H      0.7792     1.0000     0.2208     1.0203     1.0203     0.0000
 25 O      8.6393     8.0000    -0.6393     2.1708     2.1708     0.0000
 26 H      0.7049     1.0000     0.2951     0.9266     0.9266     0.0000
 27 H      0.7113     1.0000     0.2887     0.9461     0.9461    -0.0000
 28 O      8.4775     8.0000    -0.4775     2.0232     2.0232     0.0000
 29 H      0.7156     1.0000     0.2844     0.9530     0.9530    -0.0000
 30 H      0.8091     1.0000     0.1909     0.9963     0.9963    -0.0000
 31 O      8.6187     8.0000    -0.6187     2.0772     2.0772    -0.0000
 32 H      0.6860     1.0000     0.3140     0.9305     0.9305    -0.0000
 33 H      0.7507     1.0000     0.2493     0.9903     0.9903    -0.0000
 34 O      8.5283     8.0000    -0.5283     1.9371     1.9371    -0.0000
 35 H      0.8020     1.0000     0.1980     1.0379     1.0379     0.0000
 36 H      0.6613     1.0000     0.3387     0.9068     0.9068    -0.0000
 37 O      8.5167     8.0000    -0.5167     2.0563     2.0563    -0.0000
 38 H      0.7087     1.0000     0.2913     0.9377     0.9377     0.0000
 39 H      0.7198     1.0000     0.2802     0.9546     0.9546    -0.0000
 40 O      8.5832     8.0000    -0.5832     1.9580     1.9580    -0.0000
 41 H      0.7314     1.0000     0.2686     0.9649     0.9649    -0.0000
 42 H      0.6609     1.0000     0.3391     0.8937     0.8937     0.0000
 43 O      8.5886     8.0000    -0.5886     1.8916     1.8916     0.0000
 44 H      0.6824     1.0000     0.3176     0.9753     0.9753    -0.0000
 45 H      0.7260     1.0000     0.2740     0.9678     0.9678     0.0000
 46 O      8.5834     8.0000    -0.5834     1.8351     1.8351    -0.0000
 47 H      0.7207     1.0000     0.2793     0.9371     0.9371     0.0000
 48 H      0.7045     1.0000     0.2955     0.9794     0.9794    -0.0000
 49 O      8.6499     8.0000    -0.6499     1.8310     1.8310     0.0000
 50 H      0.7182     1.0000     0.2818     0.9753     0.9753     0.0000
 51 H      0.6495     1.0000     0.3505     0.9018     0.9018    -0.0000
 52 O      8.6455     8.0000    -0.6455     1.8148     1.8148    -0.0000
 53 H      0.7348     1.0000     0.2652     0.9514     0.9514     0.0000
 54 H      0.6567     1.0000     0.3433     0.9621     0.9621    -0.0000
 55 O      8.5790     8.0000    -0.5790     1.8838     1.8838     0.0000
 56 H      0.6951     1.0000     0.3049     0.9332     0.9332     0.0000
 57 H      0.7010     1.0000     0.2990     0.9292     0.9292     0.0000
 58 O      8.5219     8.0000    -0.5219     1.9295     1.9295    -0.0000
 59 H      0.6872     1.0000     0.3128     0.9554     0.9554    -0.0000
 60 H      0.7869     1.0000     0.2131     1.0464     1.0464    -0.0000
 61 O      8.6172     8.0000    -0.6172     1.7947     1.7947    -0.0000
 62 H      0.7121     1.0000     0.2879     1.0049     1.0049     0.0000
 63 H      0.7298     1.0000     0.2702     0.9936     0.9936     0.0000
 64 O      8.5378     8.0000    -0.5378     1.8848     1.8848    -0.0000
 65 H      0.7088     1.0000     0.2912     0.9590     0.9590    -0.0000
 66 H      0.7464     1.0000     0.2536     0.9733     0.9733    -0.0000
 67 O      8.5963     8.0000    -0.5963     1.8386     1.8386     0.0000
 68 H      0.6778     1.0000     0.3222     0.9470     0.9470    -0.0000
 69 H      0.7488     1.0000     0.2512     0.9168     0.9168    -0.0000
 70 O      8.6632     8.0000    -0.6632     1.9082     1.9082     0.0000
 71 H      0.6509     1.0000     0.3491     0.9572     0.9572    -0.0000
 72 H      0.7031     1.0000     0.2969     0.9563     0.9563     0.0000
 73 O      8.5277     8.0000    -0.5277     1.9278     1.9278     0.0000
 74 H      0.7212     1.0000     0.2788     1.0041     1.0041    -0.0000
 75 H      0.7487     1.0000     0.2513     0.9661     0.9661     0.0000
 76 O      8.5910     8.0000    -0.5910     1.8873     1.8873    -0.0000
 77 H      0.7108     1.0000     0.2892     0.9502     0.9502    -0.0000
 78 H      0.6891     1.0000     0.3109     0.9380     0.9380     0.0000
 79 O      8.6031     8.0000    -0.6031     1.9027     1.9027     0.0000
 80 H      0.6374     1.0000     0.3626     0.8741     0.8741     0.0000
 81 H      0.7439     1.0000     0.2561     0.9670     0.9670    -0.0000
 82 O      8.5643     8.0000    -0.5643     1.9285     1.9285    -0.0000
 83 H      0.6127     1.0000     0.3873     0.8739     0.8739    -0.0000
 84 H      0.7936     1.0000     0.2064     1.0041     1.0041    -0.0000
 85 O      8.5645     8.0000    -0.5645     1.8128     1.8128    -0.0000
 86 H      0.7373     1.0000     0.2627     0.9498     0.9498    -0.0000
 87 H      0.7409     1.0000     0.2591     0.9851     0.9851     0.0000
 88 O      8.6007     8.0000    -0.6007     1.9046     1.9046     0.0000
 89 H      0.6826     1.0000     0.3174     0.9381     0.9381     0.0000
 90 H      0.6992     1.0000     0.3008     0.9410     0.9410     0.0000
 91 O      8.4313     8.0000    -0.4313     1.9912     1.9912    -0.0000
 92 H      0.7704     1.0000     0.2296     0.9739     0.9739    -0.0000
 93 H      0.7913     1.0000     0.2087     0.9897     0.9897     0.0000
 94 O      8.6761     8.0000    -0.6761     1.8357     1.8357     0.0000
 95 H      0.6313     1.0000     0.3687     0.8838     0.8838    -0.0000
 96 H      0.6935     1.0000     0.3065     0.9762     0.9762     0.0000
 97 O      8.6282     8.0000    -0.6282     1.8981     1.8981    -0.0000
 98 H      0.6968     1.0000     0.3032     0.9069     0.9069    -0.0000
 99 H      0.6164     1.0000     0.3836     0.8503     0.8503    -0.0000
100 O      8.5510     8.0000    -0.5510     1.9181     1.9181     0.0000
101 H      0.7127     1.0000     0.2873     0.9534     0.9534    -0.0000
102 H      0.7384     1.0000     0.2616     0.9726     0.9726     0.0000
103 O      8.5212     8.0000    -0.5212     1.8268     1.8268    -0.0000
104 H      0.6903     1.0000     0.3097     0.9145     0.9145     0.0000
105 H      0.7852     1.0000     0.2148     0.9557     0.9557     0.0000
106 O      8.5030     8.0000    -0.5030     1.9419     1.9419     0.0000
107 H      0.7661     1.0000     0.2339     1.0042     1.0042     0.0000
108 H      0.7345     1.0000     0.2655     1.0016     1.0016     0.0000
109 O      8.4619     8.0000    -0.4619     1.9065     1.9065    -0.0000
110 H      0.7283     1.0000     0.2717     0.9567     0.9567    -0.0000
111 H      0.7432     1.0000     0.2568     0.9711     0.9711    -0.0000
112 O      8.6087     8.0000    -0.6087     1.9068     1.9068    -0.0000
113 H      0.6644     1.0000     0.3356     0.9280     0.9280    -0.0000
114 H      0.6750     1.0000     0.3250     0.9016     0.9016     0.0000
115 O      8.4887     8.0000    -0.4887     1.9488     1.9488    -0.0000
116 H      0.7470     1.0000     0.2530     0.9968     0.9968    -0.0000
117 H      0.7511     1.0000     0.2489     0.9747     0.9747     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
133 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
134 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
135 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
136 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
137 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
138 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
139 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
140 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
141 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
142 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
143 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
144 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
145 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
146 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
147 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
148 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
149 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
150 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
151 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
152 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
153 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
154 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
155 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
156 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
157 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
158 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
159 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
160 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
161 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
162 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
163 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
164 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
165 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
166 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
167 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
168 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
169 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
170 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
171 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
172 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
173 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
174 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
175 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
176 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
177 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
178 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
179 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
180 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
181 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
182 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
183 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
184 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
185 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
186 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
187 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
188 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
189 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
190 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
191 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
192 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
193 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
194 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
195 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
196 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
197 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
198 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
199 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
200 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
201 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
202 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
203 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
204 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
205 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
206 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
207 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
208 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
209 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
210 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
211 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
212 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
213 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
214 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
215 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
216 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
217 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
218 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
219 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
220 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
221 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
222 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
223 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
224 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
225 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
226 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
227 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
228 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
229 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
230 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
231 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
232 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
233 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
234 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
235 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
236 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
237 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
238 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
239 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
240 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
241 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
242 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
243 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
244 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
245 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
246 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
247 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
248 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
249 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
250 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
251 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
252 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
253 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
254 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
255 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
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519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0019 B(  0-C ,  2-H ) :   0.9599 B(  0-C ,  3-C ) :   0.7487 
B(  0-C , 14-O ) :   0.7509 B(  3-C ,  4-H ) :   1.0058 B(  3-C ,  5-H ) :   1.0110 
B(  3-C ,  6-C ) :   0.7216 B(  3-C ,  9-C ) :   0.1026 B(  6-C ,  7-H ) :   0.9983 
B(  6-C ,  8-H ) :   0.9797 B(  6-C ,  9-C ) :   0.7580 B(  9-C , 10-H ) :   1.0032 
B(  9-C , 11-H ) :   0.9829 B(  9-C , 12-O ) :   0.8195 B( 12-O , 13-H ) :   0.9865 
B( 14-O , 15-H ) :   0.9333 B( 16-O , 17-H ) :   0.9408 B( 16-O , 18-H ) :   0.9530 
B( 19-O , 20-H ) :   0.9248 B( 19-O , 21-H ) :   0.9064 B( 22-O , 23-H ) :   0.9485 
B( 22-O , 24-H ) :   0.9606 B( 25-O , 26-H ) :   0.9449 B( 25-O , 27-H ) :   0.9295 
B( 28-O , 29-H ) :   0.9138 B( 28-O , 30-H ) :   0.9871 B( 31-O , 32-H ) :   0.9401 
B( 31-O , 33-H ) :   0.9336 B( 34-O , 35-H ) :   0.9731 B( 34-O , 36-H ) :   0.8872 
B( 37-O , 38-H ) :   0.9389 B( 37-O , 39-H ) :   0.9371 B( 37-O , 62-H ) :   0.1342 
B( 40-O , 41-H ) :   0.9409 B( 40-O , 42-H ) :   0.8988 B( 43-O , 44-H ) :   0.8873 
B( 43-O , 45-H ) :   0.9556 B( 46-O , 47-H ) :   0.9288 B( 46-O , 48-H ) :   0.9068 
B( 49-O , 50-H ) :   0.9723 B( 49-O , 51-H ) :   0.7774 B( 51-H ,112-O ) :   0.1007 
B( 52-O , 53-H ) :   0.9184 B( 52-O , 54-H ) :   0.8655 B( 55-O , 56-H ) :   0.9208 
B( 55-O , 57-H ) :   0.9247 B( 58-O , 59-H ) :   0.9397 B( 58-O , 60-H ) :   0.9858 
B( 61-O , 62-H ) :   0.8535 B( 61-O , 63-H ) :   0.9727 B( 64-O , 65-H ) :   0.9463 
B( 64-O , 66-H ) :   0.9223 B( 67-O , 68-H ) :   0.8512 B( 67-O , 69-H ) :   0.9067 
B( 70-O , 71-H ) :   0.8600 B( 70-O , 72-H ) :   0.9424 B( 73-O , 74-H ) :   0.9229 
B( 73-O , 75-H ) :   0.9550 B( 76-O , 77-H ) :   0.9401 B( 76-O , 78-H ) :   0.9266 
B( 79-O , 80-H ) :   0.8209 B( 79-O , 81-H ) :   0.9156 B( 82-O , 83-H ) :   0.8775 
B( 82-O , 84-H ) :   0.9723 B( 85-O , 86-H ) :   0.8633 B( 85-O , 87-H ) :   0.9428 
B( 88-O , 89-H ) :   0.9257 B( 88-O , 90-H ) :   0.9343 B( 91-O , 92-H ) :   0.9647 
B( 91-O , 93-H ) :   0.9792 B( 94-O , 95-H ) :   0.8738 B( 94-O , 96-H ) :   0.9122 
B( 97-O , 98-H ) :   0.9068 B( 97-O , 99-H ) :   0.8543 B(100-O ,101-H ) :   0.9504 
B(100-O ,102-H ) :   0.9324 B(103-O ,104-H ) :   0.8757 B(103-O ,105-H ) :   0.9155 
B(106-O ,107-H ) :   0.9514 B(106-O ,108-H ) :   0.9884 B(109-O ,110-H ) :   0.9384 
B(109-O ,111-H ) :   0.9442 B(112-O ,113-H ) :   0.8587 B(112-O ,114-H ) :   0.9029 
B(115-O ,116-H ) :   0.9433 B(115-O ,117-H ) :   0.9522 

Environment variable NBOEXE for nbo6.exe or nbo5.exe not set! Skipping NBO-Analysis

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

Total SCF time: 0 days 0 hours 13 min 27 sec 

Total time                  ....     807.348 sec
Sum of individual times     ....     785.066 sec  ( 97.2%)

Fock matrix formation       ....     700.645 sec  ( 86.8%)
  Split-RI-J                ....      57.911 sec  (  8.3% of F)
  Chain of spheres X        ....     594.592 sec  ( 84.9% of F)
  XC integration            ....      37.923 sec  (  5.4% of F)
    Basis function eval.    ....       6.984 sec  ( 18.4% of XC)
    Density eval.           ....      15.970 sec  ( 42.1% of XC)
    XC-Functional eval.     ....       0.323 sec  (  0.9% of XC)
    XC-Potential eval.      ....       9.841 sec  ( 25.9% of XC)
Diagonalization             ....      14.015 sec  (  1.7%)
Density matrix formation    ....       2.613 sec  (  0.3%)
Population analysis         ....       4.711 sec  (  0.6%)
Initial guess               ....       7.188 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      15.122 sec  (  1.9%)
SOSCF solution              ....      14.818 sec  (  1.8%)
Grid generation             ....      25.956 sec  (  3.2%)

Maximum memory used throughout the entire SCF-calculation: 1321.4 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -3071.248053690183
-------------------------   --------------------



           ************************************************************
           *        Program running with 32 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************
------------------------------------------------------------------------------
                         ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------

 ... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type      ... RKS
Hartree-Fock exchange scaling    ...    0.200
Number of operators              ...    1
Number of atoms                  ...  622
Basis set dimensions             ... 2932
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 30.6 sec)
RI-J gradient            (SHARK) ... done ( 13.6 sec)
COSX-gradient                    ... done (178.2 sec)
Exchange-correlation gradient    ... done

------------------
CARTESIAN GRADIENT
------------------

WARNING: THERE ARE 1512 FIXED CARTESIAN COORDINATES
   1   C   :    0.050101928   -0.017766376   -0.008319820
   2   H   :   -0.017306172    0.008734392    0.012515432
   3   H   :   -0.024764546   -0.012022435    0.009224959
   4   C   :   -0.046232390    0.033918311   -0.001078220
   5   H   :   -0.000520483   -0.021014025    0.001607420
   6   H   :    0.037690544   -0.005560068   -0.014681028
   7   C   :    0.024464374    0.021236649    0.030458455
   8   H   :   -0.047522575    0.016523766    0.019793459
   9   H   :    0.011409541   -0.024999367   -0.025879292
  10   C   :    0.028785188    0.008676144   -0.038188595
  11   H   :   -0.011733010   -0.006750132    0.000457979
  12   H   :   -0.003777150    0.003576569   -0.001519670
  13   O   :   -0.013261275    0.002597067    0.011150279
  14   H   :    0.009419405   -0.004858658    0.002776157
  15   O   :    0.013085257    0.008760265    0.004857436
  16   H   :   -0.001130037   -0.016716828   -0.002031564
  17   O   :    0.003485049    0.000236072   -0.001875590
  18   H   :   -0.000816561    0.000292233   -0.006427363
  19   H   :   -0.003579641   -0.000277881    0.002434003
  20   O   :    0.013634913   -0.025215836   -0.052836392
  21   H   :    0.000078371   -0.001164759    0.037461881
  22   H   :   -0.016771645    0.024906953    0.012969447
  23   O   :    0.003089935    0.008569884   -0.018267378
  24   H   :   -0.005624441   -0.006410948    0.012865398
  25   H   :    0.001225500   -0.007365722    0.004717765
  26   O   :   -0.006990244    0.002685115    0.016388782
  27   H   :   -0.001576627    0.000530017   -0.001952421
  28   H   :    0.003409042    0.002158346   -0.017902783
  29   O   :    0.030824883   -0.029852453   -0.003210888
  30   H   :    0.010162119   -0.012664176    0.000582048
  31   H   :   -0.039808065    0.041525522    0.002640967
  32   O   :    0.008844205   -0.026022795    0.006907497
  33   H   :    0.005296780   -0.007175866    0.003604503
  34   H   :   -0.010028421    0.024452436    0.003001685
  35   O   :   -0.027009756   -0.018651118   -0.061311885
  36   H   :    0.033998063    0.001852765    0.023416317
  37   H   :   -0.012803352    0.009726591    0.027878279
  38   O   :    0.022926222   -0.003139808   -0.016193759
  39   H   :    0.001844068    0.021561313    0.032794981
  40   H   :   -0.033010777   -0.011639528    0.002866405
  41   O   :    0.014689285    0.003534443    0.036846867
  42   H   :    0.010559128   -0.001679536   -0.007022059
  43   H   :   -0.008751153   -0.004004326   -0.018386328
  44   O   :    0.004680875    0.000412946    0.004231304
  45   H   :    0.001662999    0.002194439    0.001149036
  46   H   :   -0.008351654   -0.005436423   -0.000197594
  47   O   :    0.001028285    0.006974638   -0.004066101
  48   H   :    0.001104717   -0.007549308   -0.000266660
  49   H   :   -0.006168900    0.005415639    0.003721369
  50   O   :   -0.016106086   -0.015355107    0.011990479
  51   H   :    0.013056725    0.008281997    0.013626483
  52   H   :   -0.000069258    0.002501609   -0.003905313
  53   O   :   -0.000238895   -0.028702002    0.015531222
  54   H   :    0.001526117    0.006475374   -0.007567944
  55   H   :    0.003823476    0.009367535   -0.022853898
  56   O   :    0.013691859   -0.013594239   -0.013239478
  57   H   :   -0.011112823    0.009349052    0.005099396
  58   H   :    0.003620165    0.002809590    0.015839938
  59   O   :    0.087706686   -0.030810233   -0.023272321
  60   H   :   -0.009402657    0.004105896   -0.001548336
  61   H   :   -0.066489511    0.021332283    0.016642325
  62   O   :   -0.015559484   -0.031010955   -0.013467030
  63   H   :    0.026512277    0.018117290   -0.009924153
  64   H   :   -0.001764925    0.015290599    0.008881510
  65   O   :   -0.001649671   -0.003516152   -0.013308924
  66   H   :    0.005482215    0.002560403    0.002714074
  67   H   :   -0.003277191    0.004047398    0.006245542
  68   O   :   -0.015002857   -0.001624233    0.024907966
  69   H   :   -0.005547284    0.012167671   -0.015829393
  70   H   :    0.006313756    0.002601597   -0.017480434
  71   O   :    0.002349186    0.004167194    0.030216562
  72   H   :    0.000238857   -0.000082068    0.010937120
  73   H   :   -0.004469390    0.007802214   -0.035223469
  74   O   :    0.005690134    0.009146240   -0.051504265
  75   H   :   -0.003699915   -0.001076791   -0.009792951
  76   H   :   -0.014246057   -0.014680430    0.062644698
  77   O   :    0.017449482    0.017642685    0.025539853
  78   H   :   -0.014726033    0.001618995   -0.001830261
  79   H   :   -0.011175025   -0.016939055   -0.026030347
  80   O   :   -0.014857225   -0.004843258    0.019943022
  81   H   :   -0.000044886    0.013499056   -0.010928673
  82   H   :    0.012036184   -0.004604659   -0.016448183
  83   O   :    0.053882771    0.021810273    0.012427650
  84   H   :   -0.005313623   -0.021552980    0.002422071
  85   H   :   -0.028175986    0.006214170   -0.016723574
  86   O   :   -0.027707563    0.000197167   -0.029658929
  87   H   :    0.005875779    0.010141735    0.008083965
  88   H   :    0.019611165    0.014370939    0.018683181
  89   O   :    0.015118780   -0.006605326    0.029257491
  90   H   :    0.004004834    0.008626607   -0.026817294
  91   H   :   -0.014859292   -0.010036354   -0.009078922
  92   O   :    0.009796166   -0.023842262   -0.003568355
  93   H   :    0.005439311   -0.011403433    0.006720921
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 373   Q   :   -0.114101896    0.094031134   -0.223419255
 374   Q   :    0.110871687    0.265825509   -0.102027453
 375   Q   :    0.167858487   -0.248365351    0.021843073
 376   Q   :   -0.280556515   -0.019357091    0.069611168
 377   Q   :   -0.170342874   -0.015227254    0.219499782
 378   Q   :   -0.040632522    0.151122860   -0.255123393
 379   Q   :    0.222842871   -0.127472705    0.034363852
 380   Q   :    0.159078554   -0.191199011    0.101550930
 381   Q   :   -0.120270096    0.010972898   -0.273687562
 382   Q   :   -0.031676525    0.164351653    0.172810061
 383   Q   :   -0.224029003    0.004064618   -0.170892803
 384   Q   :    0.027793496   -0.166287544    0.199313717
 385   Q   :    0.184926860    0.157817553   -0.016450525
 386   Q   :    0.173272793    0.045356139   -0.188961968
 387   Q   :   -0.059998493   -0.227848654    0.130978847
 388   Q   :   -0.115750067    0.192472334    0.063548434
 389   Q   :    0.017230868    0.254174520    0.022213224
 390   Q   :   -0.035303176   -0.186139412    0.208770649
 391   Q   :    0.021344564   -0.077303722   -0.220320463
 392   Q   :   -0.085404780    0.213410575    0.117370585
 393   Q   :   -0.111416920   -0.203272764   -0.105867379
 394   Q   :    0.192924246   -0.012894531   -0.008443876
 395   Q   :   -0.190884580   -0.230449045   -0.055260662
 396   Q   :   -0.071311414    0.251086629    0.004759253
 397   Q   :    0.273627667   -0.025121599    0.040285678
 398   Q   :   -0.215019191   -0.014584468   -0.209537693
 399   Q   :    0.100834034    0.278323042    0.149049753
 400   Q   :    0.115496839   -0.268079033    0.066976648
 401   Q   :    0.245769529    0.112469017   -0.016875722
 402   Q   :   -0.231533248    0.046853828   -0.153619725
 403   Q   :   -0.024681179   -0.161525946    0.167221870
 404   Q   :    0.239435978    0.014504152   -0.074794481
 405   Q   :   -0.199995368    0.188551765    0.010112149
 406   Q   :   -0.044901800   -0.195820182    0.061532472
 407   Q   :   -0.017581982    0.273373228   -0.053734590
 408   Q   :    0.059069679   -0.126662753    0.228401634
 409   Q   :   -0.026580390   -0.148838082   -0.171559426
 410   Q   :   -0.076213931   -0.159525362   -0.242551159
 411   Q   :   -0.062434658   -0.059910347    0.268512562
 412   Q   :    0.135309529    0.217175083   -0.028954848
 413   Q   :    0.112684733    0.175743414   -0.187259017
 414   Q   :   -0.192013902   -0.191754538   -0.068764150
 415   Q   :    0.087314145    0.014188055    0.258871404
 416   Q   :    0.011712024    0.285440838    0.060581414
 417   Q   :   -0.006509218   -0.133374676   -0.243871763
 418   Q   :   -0.002151075   -0.156003521    0.184536546
 419   Q   :    0.195091289    0.158598936   -0.194459362
 420   Q   :   -0.275385071   -0.032524825   -0.033361632
 421   Q   :    0.089419379   -0.123412181    0.216910352
 422   Q   :   -0.106637342    0.257309306   -0.012264560
 423   Q   :   -0.045846990   -0.210067703   -0.171063174
 424   Q   :    0.154357523   -0.050765561    0.194458760
 425   Q   :    0.297974778   -0.026573044    0.038272475
 426   Q   :   -0.129547592    0.239984692    0.009760996
 427   Q   :   -0.157039435   -0.211903771   -0.050688060
 428   Q   :   -0.077228472   -0.278669580    0.117489382
 429   Q   :    0.072029445    0.010857596   -0.293930185
 430   Q   :   -0.001418875    0.276284111    0.174171520
 431   Q   :    0.033398067    0.263458930   -0.146765127
 432   Q   :   -0.198329409   -0.210417892   -0.094964729
 433   Q   :    0.164014484   -0.047437373    0.235635907
 434   Q   :   -0.053205957    0.196632318   -0.222489464
 435   Q   :    0.126626136   -0.244913398   -0.031221095
 436   Q   :   -0.079884720    0.043621231    0.246842982
 437   Q   :    0.284267506    0.067155184    0.071639314
 438   Q   :   -0.082603530   -0.217225771   -0.143890943
 439   Q   :   -0.193995869    0.154254537    0.069325674
 440   Q   :    0.062888634   -0.300319763    0.082716766
 441   Q   :   -0.247880487    0.139170667    0.054716492
 442   Q   :    0.191960867    0.157875920   -0.139333504
 443   Q   :   -0.109608114   -0.034371150   -0.231045372
 444   Q   :    0.149967091   -0.135986521    0.149124448
 445   Q   :   -0.052908847    0.177515823    0.087486388
 446   Q   :   -0.162288243   -0.127721358    0.145336230
 447   Q   :    0.049404477    0.259187354   -0.009485006
 448   Q   :    0.107999469   -0.128546591   -0.155682540
 449   Q   :   -0.195653687    0.214091496    0.086258984
 450   Q   :   -0.000075525   -0.128378196   -0.280822254
 451   Q   :    0.194760071   -0.077157683    0.196461315
 452   Q   :   -0.075216054   -0.247144899    0.055716419
 453   Q   :    0.214383554    0.065415147   -0.220549628
 454   Q   :   -0.125038657    0.184391196    0.168465808
 455   Q   :    0.016786083    0.274229866   -0.132562272
 456   Q   :    0.209478008   -0.170236469   -0.015571734
 457   Q   :   -0.233637099   -0.096851629    0.141362782
 458   Q   :   -0.166280213    0.231512018   -0.081822991
 459   Q   :    0.290213155    0.024031047   -0.074038999
 460   Q   :   -0.115927255   -0.251865752    0.153795877
 461   Q   :    0.245019784    0.148943147   -0.055205458
 462   Q   :    0.012694785   -0.267898303    0.143934532
 463   Q   :   -0.250377697    0.110204723   -0.087375583
 464   Q   :    0.148083442    0.093843344    0.205529993
 465   Q   :    0.094999450   -0.050722078   -0.280364397
 466   Q   :   -0.236593712   -0.053339563    0.071592384
 467   Q   :    0.214833377   -0.094037223    0.022680420
 468   Q   :   -0.241298889   -0.090576968   -0.055591352
 469   Q   :    0.015327103    0.178801972    0.030592915
 470   Q   :   -0.017083108    0.266878046    0.098320426
 471   Q   :    0.004990164   -0.053060266   -0.300988320
 472   Q   :    0.021129380   -0.214886624    0.203410876
 473   Q   :    0.125395140   -0.238687848    0.151995792
 474   Q   :   -0.285280677   -0.061004837   -0.182226326
 475   Q   :    0.161370588    0.302275313    0.028855391
 476   Q   :    0.050725989   -0.023200708    0.305473407
 477   Q   :    0.198952779   -0.008767854   -0.188627435
 478   Q   :   -0.253532484    0.017824810   -0.116687828
 479   Q   :   -0.269390529    0.020783292    0.191573302
 480   Q   :   -0.037466215   -0.211005306   -0.230937926
 481   Q   :    0.317121277    0.198353652    0.039600633
 482   Q   :    0.014984387    0.274610838   -0.015208368
 483   Q   :    0.184277459   -0.169652486   -0.093757524
 484   Q   :   -0.207088063   -0.110863772    0.111828427
 485   Q   :   -0.109633713   -0.117050616    0.280299825
 486   Q   :   -0.089210839   -0.063849088   -0.257680658
 487   Q   :    0.188077321    0.176947351   -0.019956482
 488   Q   :   -0.000620081   -0.129560818   -0.278817551
 489   Q   :   -0.223021567    0.175735314    0.101273411
 490   Q   :    0.221528779   -0.046328440    0.173496553
 491   Q   :    0.048484298   -0.231683589    0.159413892
 492   Q   :    0.218376225    0.197646808   -0.028055922
 493   Q   :   -0.271668185    0.036278015   -0.122151842
 494   Q   :    0.206973844    0.045875247   -0.177442204
 495   Q   :    0.010745834   -0.121570793    0.262932955
 496   Q   :   -0.212014505    0.088443668   -0.077209241
 497   Q   :    0.029681658   -0.174797510   -0.192690387
 498   Q   :   -0.021271142    0.270437503   -0.007417299
 499   Q   :   -0.010973080   -0.100451235    0.202929741
 500   Q   :   -0.128771805   -0.080862256    0.233402451
 501   Q   :   -0.121441944    0.169271843   -0.213328745
 502   Q   :    0.248706715   -0.086666684   -0.028437657
 503   Q   :   -0.180479088    0.114734724    0.150735791
 504   Q   :    0.025850460   -0.274831497   -0.060438759
 505   Q   :    0.151318482    0.159069767   -0.070063859
 506   Q   :   -0.300353707    0.008059008   -0.069646233
 507   Q   :    0.161947558   -0.227493776    0.030590377
 508   Q   :    0.127035647    0.222162569    0.039658611
 509   Q   :    0.105682833   -0.193242079   -0.175281368
 510   Q   :    0.149081757    0.231752532    0.100998932
 511   Q   :   -0.262508059   -0.031134674    0.068472920
 512   Q   :   -0.168035784    0.009628688   -0.234682425
 513   Q   :    0.145383131   -0.216632800    0.091236955
 514   Q   :    0.030201692    0.203979362    0.150202923
 515   Q   :    0.220248222   -0.124081226   -0.130009312
 516   Q   :   -0.223628318   -0.148566618    0.098433383
 517   Q   :    0.008589263    0.270746210    0.020378023
 518   Q   :   -0.285865454   -0.004689345    0.102420978
 519   Q   :    0.164337235    0.233793883    0.019730129
 520   Q   :    0.119307911   -0.236343239   -0.123265584
 521   Q   :    0.105560821   -0.144975508    0.203324272
 522   Q   :    0.144195023    0.111586977   -0.215965817
 523   Q   :   -0.249758916    0.034514553    0.010786322
 524   Q   :    0.117176617    0.004819578    0.245835265
 525   Q   :    0.095853703    0.133269889   -0.229934733
 526   Q   :   -0.208670786   -0.143103923   -0.011548633
 527   Q   :   -0.177127801   -0.061472142   -0.234816200
 528   Q   :    0.113147886   -0.172010082    0.163510512
 529   Q   :    0.058795180    0.233688801    0.066994841
 530   Q   :    0.110665940    0.130615293   -0.227767133
 531   Q   :   -0.264222236   -0.044016845    0.063749805
 532   Q   :    0.145810635   -0.086713135    0.164350633
 533   Q   :   -0.153710271   -0.109654444   -0.201330848
 534   Q   :    0.212020191   -0.112690611    0.174946947
 535   Q   :   -0.064184028    0.230407220    0.020940799
 536   Q   :    0.088922323   -0.197364138   -0.169905553
 537   Q   :    0.120612759    0.143242890    0.197880610
 538   Q   :   -0.213824001    0.062376826   -0.040853156
 539   Q   :    0.284171924    0.001841129   -0.098311765
 540   Q   :   -0.157539708    0.275815054    0.008624691
 541   Q   :   -0.127319886   -0.270181251    0.089985309
 542   Q   :    0.099055391   -0.085791457    0.223176887
 543   Q   :    0.081577219    0.209165773   -0.164514382
 544   Q   :   -0.187195162   -0.126154135   -0.057064046
 545   Q   :   -0.093419068    0.220302391   -0.148532598
 546   Q   :    0.297456739   -0.045869669    0.046074798
 547   Q   :   -0.213303150   -0.170838929    0.113148698
 548   Q   :    0.054729652    0.267989446   -0.153171140
 549   Q   :   -0.217124345   -0.165397094   -0.094745793
 550   Q   :    0.170443372   -0.094720364    0.242925310
 551   Q   :   -0.214641444    0.124203155    0.160101216
 552   Q   :    0.277038710    0.160453658   -0.087162825
 553   Q   :   -0.056411734   -0.280731769   -0.066973083
 554   Q   :   -0.252736376    0.105804763   -0.042939207
 555   Q   :    0.156114222    0.025137210    0.233714418
 556   Q   :    0.100036217   -0.129808797   -0.209290436
 557   Q   :   -0.202339798   -0.001241029   -0.209101160
 558   Q   :    0.233542360    0.133522907    0.015172771
 559   Q   :   -0.041315159   -0.139112425    0.199526944
 560   Q   :   -0.162138610   -0.179619352    0.196485115
 561   Q   :   -0.032385560    0.285088558    0.025172323
 562   Q   :    0.193489521   -0.109852590   -0.220605902
 563   Q   :   -0.000712944    0.011129136    0.245907377
 564   Q   :   -0.193433145   -0.138948658   -0.156398503
 565   Q   :    0.183294847    0.111434661   -0.094688398
 566   Q   :    0.204667695    0.118725246   -0.095015836
 567   Q   :   -0.212675557   -0.089368120   -0.124678949
 568   Q   :    0.013374850   -0.045192111    0.214570710
 569   Q   :    0.024201336   -0.240615648    0.148628581
 570   Q   :   -0.037128587    0.006440013   -0.276970185
 571   Q   :    0.008243994    0.234202798    0.132704091
 572   Q   :    0.251382006   -0.013027203   -0.083899175
 573   Q   :   -0.189753499   -0.235985763    0.038504481
 574   Q   :   -0.073375334    0.253165280    0.036841833
 575   Q   :   -0.045862640   -0.138553015    0.223392764
 576   Q   :    0.058475855   -0.108425234   -0.247644093
 577   Q   :   -0.019209682    0.233683180    0.014055361
 578   Q   :   -0.143265296   -0.254805491   -0.095329568
 579   Q   :    0.161231796    0.017273852    0.220078286
 580   Q   :   -0.017481853    0.234106688   -0.124670696
 581   Q   :    0.009415152    0.188299917   -0.187541874
 582   Q   :    0.108253453   -0.248575662   -0.010093968
 583   Q   :   -0.118481189    0.059300367    0.197917320
 584   Q   :   -0.216315857   -0.018922117   -0.225670595
 585   Q   :    0.241160169   -0.135872905    0.039455497
 586   Q   :   -0.027632917    0.159156766    0.181604502
 587   Q   :   -0.033036783   -0.301700586   -0.007098743
 588   Q   :    0.109550210    0.164895804    0.220305722
 589   Q   :   -0.078901214    0.134686065   -0.212379650
 590   Q   :    0.069876965    0.250908117    0.100343044
 591   Q   :    0.084560576   -0.125095491   -0.225666137
 592   Q   :   -0.143069575   -0.122690490    0.118626975
 593   Q   :   -0.178893510    0.038566249   -0.230498723
 594   Q   :    0.235996345    0.115191136   -0.026742620
 595   Q   :   -0.066818020   -0.163097733    0.263647449
 596   Q   :   -0.072920363   -0.262135146    0.009564891
 597   Q   :   -0.053461464    0.195240917    0.188406612
 598   Q   :    0.114853430    0.067049064   -0.190755675
 599   Q   :   -0.065402449    0.196534363   -0.228359221
 600   Q   :    0.077074213   -0.305960574   -0.075424137
 601   Q   :   -0.012820532    0.105040152    0.297954009
 602   Q   :    0.233719177    0.136622301   -0.080264409
 603   Q   :   -0.030152232   -0.132404256    0.236064739
 604   Q   :   -0.204401604   -0.007349515   -0.145395278
 605   Q   :    0.249454250    0.047433850   -0.112524573
 606   Q   :   -0.027041584   -0.115203566    0.303424324
 607   Q   :   -0.213550953    0.072555914   -0.174078312
 608   Q   :   -0.217802008   -0.013317954    0.156046436
 609   Q   :    0.210768187    0.205463789    0.059885932
 610   Q   :    0.015310063   -0.185496747   -0.228462429
 611   Q   :   -0.201425049   -0.064923746   -0.192681781
 612   Q   :    0.053895197    0.227870160    0.089043887
 613   Q   :    0.143250022   -0.162091062    0.092182745
 614   Q   :   -0.239355893   -0.139606767    0.052643454
 615   Q   :    0.051317716    0.258107050    0.041195091
 616   Q   :    0.177173294   -0.130027670   -0.085443789
 617   Q   :   -0.148470722    0.014779791    0.159613519
 618   Q   :    0.125989285   -0.216091374   -0.126513319
 619   Q   :    0.029990328    0.194612095   -0.041294216
 620   Q   :    0.134404561    0.064328329   -0.237913345
 621   Q   :   -0.189358229   -0.213017858    0.004727284
 622   Q   :    0.061106869    0.131760730    0.246882700

Difference to translation invariance:
           :   -0.0005774022   -0.0005456890   -0.0000725575

Difference to rotation invariance:
           :    0.0183888950   -0.0116869649    0.0031343330

Norm of the cartesian gradient     ...    6.2852302858
RMS gradient                       ...    0.1455007979
MAX gradient                       ...    0.3171212766

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

Total SCF gradient time            ...      271.851 sec

One electron gradient       ....      30.613 sec  ( 11.3%)
RI-J Coulomb gradient       ....      13.566 sec  (  5.0%)
COSX gradient               ....     178.169 sec  ( 65.5%)
XC gradient                 ....      19.699 sec  (  7.2%)

Maximum memory used throughout the entire SCFGRAD-calculation: 969.9 MB

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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... final013.orca.gbw
Electron density                                ... final013.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.862732, 21.728422 20.650745)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.72277       0.48592       1.09037
Nuclear contribution   :     -7.57360       5.60301     -23.66214
                        -----------------------------------------
Total Dipole Moment    :     -8.29637       6.08893     -22.57177
                        -----------------------------------------
Magnitude (a.u.)       :     24.80705
Magnitude (Debye)      :     63.05450



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001482     0.001354     0.001031 
Rotational constants in MHz :    44.415922    40.580287    30.907945 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    22.513956     9.942653    -3.107245 
x,y,z [Debye]:    57.225927    25.272215    -7.897989 

 

Timings for individual modules:

Sum of individual times         ...     1103.419 sec (=  18.390 min)
GTO integral calculation        ...       14.922 sec (=   0.249 min)   1.4 %
SCF iterations                  ...      812.006 sec (=  13.533 min)  73.6 %
SCF Gradient evaluation         ...      276.491 sec (=   4.608 min)  25.1 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 18 minutes 31 seconds 854 msec
