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

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                               ,,#################################,,                 
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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 = final096.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  12.55  10.78  10.01  #1
| 28>   H  12.06  11.2  9.13  #2
| 29>   H  13.24  10.04  9.63  #3
| 30>   C  11.47  10.04  10.93  #4
| 31>   H  11.38  9.03  10.5  #5
| 32>   H  11.81  10.06  11.94  #6
| 33>   C  10.13  10.72  10.9  #7
| 34>   H  9.44  9.95  11.27  #8
| 35>   H  9.81  10.95  9.91  #9
| 36>   C  9.96  11.97  11.69  #10
| 37>   H  10.55  12.81  11.21  #11
| 38>   H  10.4  11.88  12.72  #12
| 39>   O  8.57  12.34  11.89  #13
| 40>   H  8.25  12.51  11.04  #14
| 41>   O  13.24  11.88  10.71  #15
| 42>   H  13.6  11.49  11.53  #16
| 43>   O  12.41  12.97  6.93  #17
| 44>   H  13.03  13.75  7  #18
| 45>   H  12.92  12.31  6.42  #19
| 46>   O  11.06  7.09  8.73  #20
| 47>   H  10.34  6.5  8.35  #21
| 48>   H  11.63  7.28  8  #22
| 49>   O  12.61  13.03  13.83  #23
| 50>   H  12.83  13.15  12.92  #24
| 51>   H  13.42  12.96  14.36  #25
| 52>   O  11.78  14.76  10.91  #26
| 53>   H  12.69  14.92  11.22  #27
| 54>   H  11.71  14.12  10.25  #28
| 55>   O  10.85  6.38  11.32  #29
| 56>   H  11.78  6.59  11.55  #30
| 57>   H  10.86  6.51  10.33  #31
| 58>   O  5.87  13.78  9.94  #32
| 59>   H  5.87  13.83  10.91  #33
| 60>   H  4.94  14  9.63  #34
| 61>   O  11.01  10.42  15.4  #35
| 62>   H  11.58  10.96  14.9  #36
| 63>   H  11.34  10.39  16.35  #37
| 64>   O  12.55  3.87  9.79  #38
| 65>   H  12.61  4.74  10.15  #39
| 66>   H  11.69  3.93  9.33  #40
| 67>   O  11.75  7.56  5.99  #41
| 68>   H  12.65  7.86  5.79  #42
| 69>   H  11.55  6.57  5.9  #43
| 70>   O  14.61  10.99  5.49  #44
| 71>   H  14.71  10.9  4.52  #45
| 72>   H  15.35  11.59  5.71  #46
| 73>   O  14.52  10.98  12.99  #47
| 74>   H  15.32  11.51  12.92  #48
| 75>   H  14.7  10.03  12.93  #49
| 76>   O  8.1  12.39  8.86  #50
| 77>   H  7.46  13.11  8.87  #51
| 78>   H  8.93  12.82  8.93  #52
| 79>   O  10.55  13.66  8.82  #53
| 80>   H  11.24  13.36  8.17  #54
| 81>   H  10.48  14.62  8.81  #55
| 82>   O  14.62  15.13  11.23  #56
| 83>   H  15.12  14.3  10.9  #57
| 84>   H  15.35  15.58  11.59  #58
| 85>   O  11.57  15.46  14.79  #59
| 86>   H  10.87  15.79  14.24  #60
| 87>   H  11.85  14.6  14.33  #61
| 88>   O  10.9  3.7  12.59  #62
| 89>   H  10.99  4.4  11.92  #63
| 90>   H  9.99  3.6  12.75  #64
| 91>   O  6.76  11.66  13.91  #65
| 92>   H  6.08  11.06  13.57  #66
| 93>   H  7.36  11.82  13.18  #67
| 94>   O  15.13  9.15  9.56  #68
| 95>   H  14.9  8.86  10.51  #69
| 96>   H  16.02  9.61  9.54  #70
| 97>   O  13.55  17.18  9.67  #71
| 98>   H  14.18  17.83  9.66  #72
| 99>   H  13.98  16.45  10.11  #73
|100>   O  9.35  15.82  12.2  #74
|101>   H  8.91  15.18  12.75  #75
|102>   H  10.19  15.44  12.01  #76
|103>   O  7.35  8.88  10.43  #77
|104>   H  6.55  8.97  10.98  #78
|105>   H  7.45  9.72  10.05  #79
|106>   O  9.11  5.02  8.51  #80
|107>   H  8.62  4.8  9.28  #81
|108>   H  8.46  4.94  7.82  #82
|109>   O  14.26  13.14  16.66  #83
|110>   H  14.68  12.75  17.46  #84
|111>   H  14.52  14.06  16.62  #85
|112>   O  13.68  5.89  11.57  #86
|113>   H  13.92  5.31  12.31  #87
|114>   H  14.4  5.79  10.9  #88
|115>   O  8.15  6.52  11.54  #89
|116>   H  7.89  7.37  11.08  #90
|117>   H  9.14  6.4  11.51  #91
|118>   O  14.42  15.24  7.34  #92
|119>   H  14.13  15.95  7.97  #93
|120>   H  14.92  14.55  7.79  #94
|121>   O  10.92  16.58  8.62  #95
|122>   H  10.6  17.51  8.65  #96
|123>   H  11.58  16.47  9.34  #97
|124>   O  14.9  8.35  6.99  #98
|125>   H  14.89  8.71  7.88  #99
|126>   H  14.87  9.09  6.37  #100
|127>   O  11.3  14.57  4.58  #101
|128>   H  10.37  14.31  4.57  #102
|129>   H  11.56  14.05  5.35  #103
|130>   O  15.61  13.18  9.38  #104
|131>   H  14.72  12.85  9.46  #105
|132>   H  16.12  12.43  9.02  #106
|133>   Q  0.6645  16.48$  13.29$  5.87$
|134>   Q  0.6645  17.16$  12.13$  6.69$
|135>   Q  -1.3290  16.6$  12.77$  6.53$
|136>   Q  0.6645  6.26$  7.91$  8.79$
|137>   Q  0.6645  5.5$  7.01$  7.72$
|138>   Q  -1.3290  5.79$  7.76$  8.1$
|139>   Q  0.6645  17.12$  2.97$  5.83$
|140>   Q  0.6645  18.44$  3.56$  6.36$
|141>   Q  -1.3290  17.68$  3.18$  6.42$
|142>   Q  0.6645  3.34$  19.06$  13.02$
|143>   Q  0.6645  1.81$  18.88$  13.33$
|144>   Q  -1.3290  2.52$  18.8$  12.87$
|145>   Q  0.6645  6.72$  11.64$  4.89$
|146>   Q  0.6645  5.77$  12.38$  3.81$
|147>   Q  -1.3290  6.52$  12.01$  4.11$
|148>   Q  0.6645  14.47$  16.73$  15.83$
|149>   Q  0.6645  13.41$  15.93$  15.15$
|150>   Q  -1.3290  14.14$  16.04$  15.47$
|151>   Q  0.6645  7.53$  10.18$  6.21$
|152>   Q  0.6645  7.6$  11.21$  7.3$
|153>   Q  -1.3290  7.3$  10.88$  6.62$
|154>   Q  0.6645  2.97$  12.45$  17.12$
|155>   Q  0.6645  4.37$  12.97$  16.78$
|156>   Q  -1.3290  3.65$  12.54$  16.62$
|157>   Q  0.6645  2.92$  12.99$  5.44$
|158>   Q  0.6645  3.55$  14.03$  6.43$
|159>   Q  -1.3290  3.28$  13.72$  5.66$
|160>   Q  0.6645  15.59$  4.02$  4.08$
|161>   Q  0.6645  16.64$  3.21$  3.41$
|162>   Q  -1.3290  15.88$  3.32$  3.7$
|163>   Q  0.6645  4.32$  9.51$  5.58$
|164>   Q  0.6645  5.22$  8.9$  4.59$
|165>   Q  -1.3290  4.51$  9.25$  4.83$
|166>   Q  0.6645  11.75$  3.4$  14.37$
|167>   Q  0.6645  12.96$  3.8$  15.1$
|168>   Q  -1.3290  12.25$  3.39$  15.03$
|169>   Q  0.6645  7.72$  5.08$  15.23$
|170>   Q  0.6645  8.02$  5.86$  16.5$
|171>   Q  -1.3290  7.53$  5.61$  15.87$
|172>   Q  0.6645  17.07$  10.03$  5.63$
|173>   Q  0.6645  18.48$  10.57$  5.91$
|174>   Q  -1.3290  17.74$  10.27$  6.11$
|175>   Q  0.6645  15.85$  7.66$  12.74$
|176>   Q  0.6645  14.35$  7.61$  13.02$
|177>   Q  -1.3290  15.06$  7.95$  12.7$
|178>   Q  0.6645  6.63$  10.29$  15.31$
|179>   Q  0.6645  7.33$  8.94$  15.11$
|180>   Q  -1.3290  6.79$  9.45$  15.49$
|181>   Q  0.6645  3.14$  4.26$  13.53$
|182>   Q  0.6645  3.63$  3.69$  14.95$
|183>   Q  -1.3290  3.25$  3.67$  14.19$
|184>   Q  0.6645  4.91$  16.05$  15.32$
|185>   Q  0.6645  6.28$  15.3$  14.96$
|186>   Q  -1.3290  5.55$  15.76$  14.82$
|187>   Q  0.6645  0.3$  10.01$  11.65$
|188>   Q  0.6645  1.47$  10.64$  12.46$
|189>   Q  -1.3290  1.1$  10.18$  11.86$
|190>   Q  0.6645  6.38$  4.57$  6.48$
|191>   Q  0.6645  5.87$  4.4$  7.99$
|192>   Q  -1.3290  6.44$  4.51$  7.34$
|193>   Q  0.6645  7.12$  19.24$  5.86$
|194>   Q  0.6645  7.36$  20.52$  4.98$
|195>   Q  -1.3290  7.33$  19.67$  5.15$
|196>   Q  0.6645  6.25$  8.82$  17.49$
|197>   Q  0.6645  5.93$  10.02$  18.46$
|198>   Q  -1.3290  6.08$  9.2$  18.25$
|199>   Q  0.6645  19.67$  13.82$  18.29$
|200>   Q  0.6645  20.19$  13.67$  16.88$
|201>   Q  -1.3290  19.62$  13.6$  17.51$
|202>   Q  0.6645  13.54$  16.81$  19.13$
|203>   Q  0.6645  13.77$  17.22$  17.69$
|204>   Q  -1.3290  13.35$  16.9$  18.34$
|205>   Q  0.6645  5.02$  14.43$  13.47$
|206>   Q  0.6645  5.48$  12.99$  13.27$
|207>   Q  -1.3290  5.16$  13.74$  13.02$
|208>   Q  0.6645  19.29$  10.35$  18.12$
|209>   Q  0.6645  18.62$  11.65$  18.34$
|210>   Q  -1.3290  18.7$  10.83$  18.42$
|211>   Q  0.6645  18.81$  9.85$  14.36$
|212>   Q  0.6645  17.73$  10.12$  15.47$
|213>   Q  -1.3290  18.23$  10.31$  14.8$
|214>   Q  0.6645  8.59$  12.39$  17.4$
|215>   Q  0.6645  9.27$  13.55$  18.16$
|216>   Q  -1.3290  8.71$  12.93$  18.05$
|217>   Q  0.6645  4.86$  20.7$  8.96$
|218>   Q  0.6645  3.67$  19.97$  8.1$
|219>   Q  -1.3290  4.49$  20.1$  8.4$
|220>   Q  0.6645  10.36$  8.67$  5.24$
|221>   Q  0.6645  10.15$  9.66$  4.07$
|222>   Q  -1.3290  9.94$  9.02$  4.55$
|223>   Q  0.6645  10.53$  1.83$  8.21$
|224>   Q  0.6645  9.73$  3.1$  8.27$
|225>   Q  -1.3290  10.44$  2.65$  8.16$
|226>   Q  0.6645  5.64$  4.56$  16.43$
|227>   Q  0.6645  4.46$  4.28$  17.41$
|228>   Q  -1.3290  5.08$  4.06$  16.84$
|229>   Q  0.6645  20.63$  3.38$  7.08$
|230>   Q  0.6645  20.01$  4.69$  7.34$
|231>   Q  -1.3290  20.21$  4.05$  6.85$
|232>   Q  0.6645  10.2$  16.99$  18.02$
|233>   Q  0.6645  11.5$  17.58$  18.25$
|234>   Q  -1.3290  10.68$  17.61$  18.25$
|235>   Q  0.6645  4.13$  9.53$  11.51$
|236>   Q  0.6645  4.35$  9.62$  10.03$
|237>   Q  -1.3290  4.33$  9.19$  10.76$
|238>   Q  0.6645  12.19$  11.2$  18.54$
|239>   Q  0.6645  13.05$  10.31$  17.66$
|240>   Q  -1.3290  12.34$  10.5$  18.06$
|241>   Q  0.6645  8.97$  21.35$  15.21$
|242>   Q  0.6645  8.81$  20.35$  14.09$
|243>   Q  -1.3290  8.77$  21.11$  14.42$
|244>   Q  0.6645  6.38$  12.86$  21.47$
|245>   Q  0.6645  6.4$  13.59$  20.12$
|246>   Q  -1.3290  6.15$  13.45$  20.92$
|247>   Q  0.6645  0.93$  8.14$  12.3$
|248>   Q  0.6645  0.13$  7.15$  11.42$
|249>   Q  -1.3290  0.39$  7.51$  12.15$
|250>   Q  0.6645  20.08$  16.51$  6.68$
|251>   Q  0.6645  19.42$  16.33$  5.31$
|252>   Q  -1.3290  19.6$  16.13$  6.11$
|253>   Q  0.6645  14.31$  9.97$  2$
|254>   Q  0.6645  15.18$  11.09$  2.34$
|255>   Q  -1.3290  14.7$  10.48$  2.52$
|256>   Q  0.6645  17.82$  3.46$  14.76$
|257>   Q  0.6645  16.43$  2.76$  14.73$
|258>   Q  -1.3290  17.02$  3.32$  15.03$
|259>   Q  0.6645  2.66$  14.74$  8.65$
|260>   Q  0.6645  3.89$  15.59$  8.45$
|261>   Q  -1.3290  3.47$  14.88$  8.45$
|262>   Q  0.6645  13.14$  20.98$  9.49$
|263>   Q  0.6645  12.14$  21.77$  10.49$
|264>   Q  -1.3290  12.61$  21.1$  10.16$
|265>   Q  0.6645  8.01$  16.15$  17.5$
|266>   Q  0.6645  7.69$  17.29$  16.65$
|267>   Q  -1.3290  8.19$  16.68$  16.92$
|268>   Q  0.6645  12.23$  17.16$  1.02$
|269>   Q  0.6645  12.87$  17.1$  2.49$
|270>   Q  -1.3290  12.84$  17.18$  1.63$
|271>   Q  0.6645  1.4$  14.53$  13.38$
|272>   Q  0.6645  1.81$  15.56$  12.35$
|273>   Q  -1.3290  1.25$  15.19$  12.87$
|274>   Q  0.6645  20.88$  12.22$  5.86$
|275>   Q  0.6645  20.64$  11.63$  4.48$
|276>   Q  -1.3290  20.45$  12.07$  5.18$
|277>   Q  0.6645  3.51$  17.47$  16.59$
|278>   Q  0.6645  4.03$  16.82$  17.97$
|279>   Q  -1.3290  3.95$  16.91$  17.14$
|280>   Q  0.6645  10.21$  19.26$  15.43$
|281>   Q  0.6645  10.33$  18.85$  16.98$
|282>   Q  -1.3290  10.28$  19.38$  16.27$
|283>   Q  0.6645  1.85$  10.72$  10.06$
|284>   Q  0.6645  2.73$  11.34$  9.05$
|285>   Q  -1.3290  2.08$  11.32$  9.51$
|286>   Q  0.6645  6.7$  7.77$  19.48$
|287>   Q  0.6645  6.85$  6.2$  19.8$
|288>   Q  -1.3290  6.96$  7.03$  19.95$
|289>   Q  0.6645  16.34$  15.05$  4.64$
|290>   Q  0.6645  17.8$  14.83$  4.95$
|291>   Q  -1.3290  17.07$  14.6$  4.63$
|292>   Q  0.6645  11.38$  14.79$  16.47$
|293>   Q  0.6645  12.04$  15.23$  17.69$
|294>   Q  -1.3290  11.43$  14.85$  17.26$
|295>   Q  0.6645  16.24$  5.25$  6.24$
|296>   Q  0.6645  15.07$  4.35$  6.6$
|297>   Q  -1.3290  15.46$  4.94$  6.15$
|298>   Q  0.6645  4.06$  17.71$  7.56$
|299>   Q  0.6645  2.71$  18.2$  6.91$
|300>   Q  -1.3290  3.47$  17.81$  6.9$
|301>   Q  0.6645  5.9$  3.39$  12.04$
|302>   Q  0.6645  5.2$  3.22$  13.5$
|303>   Q  -1.3290  5.74$  3.03$  12.84$
|304>   Q  0.6645  21.32$  14.8$  11.92$
|305>   Q  0.6645  19.95$  14.44$  11.39$
|306>   Q  -1.3290  20.48$  14.78$  11.9$
|307>   Q  0.6645  17.56$  12.55$  4.03$
|308>   Q  0.6645  17.01$  12.23$  2.62$
|309>   Q  -1.3290  17.45$  12.07$  3.33$
|310>   Q  0.6645  2.39$  10.82$  4.77$
|311>   Q  0.6645  2.64$  10.93$  6.3$
|312>   Q  -1.3290  2.21$  11.1$  5.56$
|313>   Q  0.6645  16.63$  7.25$  6.7$
|314>   Q  0.6645  18.09$  7.12$  6.02$
|315>   Q  -1.3290  17.4$  6.87$  6.46$
|316>   Q  0.6645  10.83$  9.76$  20.18$
|317>   Q  0.6645  10.77$  8.22$  20.53$
|318>   Q  -1.3290  11.15$  9$  20.45$
|319>   Q  0.6645  21.02$  10.84$  7.73$
|320>   Q  0.6645  22.19$  11.82$  8.17$
|321>   Q  -1.3290  21.58$  11.51$  7.68$
|322>   Q  0.6645  17.93$  10.18$  8.33$
|323>   Q  0.6645  18.27$  10.8$  9.7$
|324>   Q  -1.3290  17.76$  10.59$  9.07$
|325>   Q  0.6645  13.93$  19.63$  14.08$
|326>   Q  0.6645  12.69$  20.44$  14.18$
|327>   Q  -1.3290  13.34$  20.05$  14.54$
|328>   Q  0.6645  19.67$  18.77$  12.94$
|329>   Q  0.6645  19.99$  17.32$  12.62$
|330>   Q  -1.3290  20.16$  18.11$  12.81$
|331>   Q  0.6645  16.41$  5.9$  9.27$
|332>   Q  0.6645  15.68$  7.24$  9.45$
|333>   Q  -1.3290  15.85$  6.42$  9.58$
|334>   Q  0.6645  18.82$  13.13$  9.93$
|335>   Q  0.6645  18.25$  12.74$  11.42$
|336>   Q  -1.3290  18.8$  12.76$  10.7$
|337>   Q  0.6645  9.6$  18.31$  6.45$
|338>   Q  0.6645  10.97$  18.81$  6.78$
|339>   Q  -1.3290  10.17$  18.77$  6.87$
|340>   Q  0.6645  17.71$  18.9$  16.68$
|341>   Q  0.6645  17.8$  17.94$  15.56$
|342>   Q  -1.3290  17.53$  18.66$  15.92$
|343>   Q  0.6645  3.25$  13.26$  12.67$
|344>   Q  0.6645  2.07$  12.53$  11.9$
|345>   Q  -1.3290  2.51$  12.79$  12.56$
|346>   Q  0.6645  6.04$  16.43$  4.62$
|347>   Q  0.6645  4.94$  16.94$  5.57$
|348>   Q  -1.3290  5.74$  16.78$  5.3$
|349>   Q  0.6645  8.09$  10.66$  20.4$
|350>   Q  0.6645  9$  11.32$  19.41$
|351>   Q  -1.3290  8.84$  10.76$  20.01$
|352>   Q  0.6645  12.47$  13.87$  1.7$
|353>   Q  0.6645  11.49$  14.13$  2.76$
|354>   Q  -1.3290  11.72$  13.85$  2.03$
|355>   Q  0.6645  2.19$  15.18$  5.06$
|356>   Q  0.6645  1.92$  16.64$  4.41$
|357>   Q  -1.3290  1.73$  15.86$  4.79$
|358>   Q  0.6645  9.8$  12.01$  21.31$
|359>   Q  0.6645  10.85$  12.68$  22.24$
|360>   Q  -1.3290  10.4$  12.55$  21.53$
|361>   Q  0.6645  16.29$  19.22$  9.56$
|362>   Q  0.6645  16.81$  17.8$  9.62$
|363>   Q  -1.3290  16.36$  18.46$  9.86$
|364>   Q  0.6645  8.38$  7.67$  13.2$
|365>   Q  0.6645  7.81$  6.93$  14.46$
|366>   Q  -1.3290  8.12$  7.6$  14.01$
|367>   Q  0.6645  8.66$  10.79$  2.18$
|368>   Q  0.6645  7.25$  10.79$  2.85$
|369>   Q  -1.3290  7.82$  10.65$  2.23$
|370>   Q  0.6645  15.32$  4.37$  15.47$
|371>   Q  0.6645  14.52$  4.73$  16.82$
|372>   Q  -1.3290  14.63$  4.58$  15.97$
|373>   Q  0.6645  17.74$  5.77$  12.19$
|374>   Q  0.6645  17.38$  6.34$  13.69$
|375>   Q  -1.3290  17.42$  6.33$  12.81$
|376>   Q  0.6645  2.86$  11.25$  15.5$
|377>   Q  0.6645  1.29$  11.23$  15.49$
|378>   Q  -1.3290  2.09$  10.91$  15.4$
|379>   Q  0.6645  18.12$  13.5$  16.07$
|380>   Q  0.6645  16.58$  13.46$  16.08$
|381>   Q  -1.3290  17.36$  13.53$  15.75$
|382>   Q  0.6645  5.32$  4.86$  4.48$
|383>   Q  0.6645  4.31$  5.55$  5.31$
|384>   Q  -1.3290  4.98$  5.08$  5.2$
|385>   Q  0.6645  8.67$  2.93$  14.84$
|386>   Q  0.6645  7.39$  3.39$  13.91$
|387>   Q  -1.3290  8.16$  3.45$  14.34$
|388>   Q  0.6645  13.02$  5.93$  0.78$
|389>   Q  0.6645  12.11$  5.79$  2.01$
|390>   Q  -1.3290  12.76$  6.15$  1.55$
|391>   Q  0.6645  14.48$  8.54$  21.3$
|392>   Q  0.6645  13.37$  9.18$  20.32$
|393>   Q  -1.3290  14.15$  8.87$  20.56$
|394>   Q  0.6645  15.99$  10.33$  18.24$
|395>   Q  0.6645  14.91$  10.13$  19.32$
|396>   Q  -1.3290  15.3$  10.51$  18.68$
|397>   Q  0.6645  16.98$  19.18$  13.03$
|398>   Q  0.6645  17.49$  18.95$  11.62$
|399>   Q  -1.3290  17.55$  19.23$  12.42$
|400>   Q  0.6645  20.49$  8.25$  13.42$
|401>   Q  0.6645  18.97$  8.16$  12.99$
|402>   Q  -1.3290  19.69$  8.57$  13.27$
|403>   Q  0.6645  11.28$  7.27$  17.05$
|404>   Q  0.6645  11.69$  8.06$  18.35$
|405>   Q  -1.3290  11.56$  7.38$  17.84$
|406>   Q  0.6645  1.09$  13.84$  16.43$
|407>   Q  0.6645  2.52$  14.36$  16.08$
|408>   Q  -1.3290  1.69$  14.44$  16.23$
|409>   Q  0.6645  14.06$  6.36$  15.26$
|410>   Q  0.6645  12.83$  7.04$  14.72$
|411>   Q  -1.3290  13.64$  6.95$  14.84$
|412>   Q  0.6645  9.58$  4.34$  17.44$
|413>   Q  0.6645  10.03$  5.7$  17.97$
|414>   Q  -1.3290  9.45$  5.11$  17.78$
|415>   Q  0.6645  14.86$  20.12$  4.62$
|416>   Q  0.6645  15.11$  18.8$  5.44$
|417>   Q  -1.3290  15.31$  19.57$  5.09$
|418>   Q  0.6645  17.38$  11.59$  13.48$
|419>   Q  0.6645  17.25$  13.13$  13.5$
|420>   Q  -1.3290  17.28$  12.36$  13.13$
|421>   Q  0.6645  11.15$  -0.17$  13.89$
|422>   Q  0.6645  11.92$  0.41$  12.67$
|423>   Q  -1.3290  11.8$  0.1$  13.44$
|424>   Q  0.6645  6.48$  16.47$  19.68$
|425>   Q  0.6645  7.82$  15.63$  20.05$
|426>   Q  -1.3290  7.17$  15.95$  19.55$
|427>   Q  0.6645  18.54$  16.77$  8.35$
|428>   Q  0.6645  18$  15.5$  9.06$
|429>   Q  -1.3290  18.09$  16.3$  8.94$
|430>   Q  0.6645  7.37$  16.53$  2.73$
|431>   Q  0.6645  7.68$  15.29$  3.56$
|432>   Q  -1.3290  7.21$  15.77$  3.08$
|433>   Q  0.6645  2.55$  17.36$  11.64$
|434>   Q  0.6645  3.26$  16.6$  10.5$
|435>   Q  -1.3290  2.82$  16.69$  11.17$
|436>   Q  0.6645  8.31$  14.33$  5.68$
|437>   Q  0.6645  7.97$  13.29$  4.62$
|438>   Q  -1.3290  8.41$  13.92$  4.96$
|439>   Q  0.6645  14.57$  16.49$  4.42$
|440>   Q  0.6645  14.92$  15.97$  5.97$
|441>   Q  -1.3290  15.02$  16.29$  5.13$
|442>   Q  0.6645  11.99$  17.73$  4.36$
|443>   Q  0.6645  12$  16.18$  4.72$
|444>   Q  -1.3290  12.32$  16.96$  4.52$
|445>   Q  0.6645  3.71$  5.51$  9.01$
|446>   Q  0.6645  3.81$  4.1$  9.22$
|447>   Q  -1.3290  4.16$  4.83$  9.08$
|448>   Q  0.6645  7.82$  18.17$  10.57$
|449>   Q  0.6645  8.14$  16.72$  11.12$
|450>   Q  -1.3290  7.64$  17.39$  10.88$
|451>   Q  0.6645  19.34$  6.33$  9.26$
|452>   Q  0.6645  18.37$  6.48$  7.93$
|453>   Q  -1.3290  19.1$  6.38$  8.41$
|454>   Q  0.6645  6.64$  19.47$  8.03$
|455>   Q  0.6645  8.09$  19.12$  8.52$
|456>   Q  -1.3290  7.39$  19.04$  8.06$
|457>   Q  0.6645  12.6$  17.88$  7.77$
|458>   Q  0.6645  12.94$  17.5$  6.29$
|459>   Q  -1.3290  12.87$  18.03$  6.97$
|460>   Q  0.6645  18.93$  10.44$  2.88$
|461>   Q  0.6645  20.19$  9.61$  3.04$
|462>   Q  -1.3290  19.74$  10.27$  2.79$
|463>   Q  0.6645  12.25$  17.8$  11.49$
|464>   Q  0.6645  12.1$  19.32$  11.19$
|465>   Q  -1.3290  11.89$  18.59$  11.54$
|466>   Q  0.6645  20.69$  13.59$  8.17$
|467>   Q  0.6645  19.52$  14.21$  7.7$
|468>   Q  -1.3290  20.02$  14$  8.3$
|469>   Q  0.6645  11.98$  9.29$  0.49$
|470>   Q  0.6645  12.33$  8.23$  1.6$
|471>   Q  -1.3290  12.18$  9.03$  1.27$
|472>   Q  0.6645  16.28$  3.8$  9.72$
|473>   Q  0.6645  16.61$  4.01$  8.26$
|474>   Q  -1.3290  16.8$  4.03$  9.08$
|475>   Q  0.6645  6.99$  7.8$  5.66$
|476>   Q  0.6645  8.07$  8.19$  4.68$
|477>   Q  -1.3290  7.28$  8.18$  5$
|478>   Q  0.6645  16.93$  8.31$  16.18$
|479>   Q  0.6645  15.68$  9.18$  16.54$
|480>   Q  -1.3290  16.53$  8.95$  16.54$
|481>   Q  0.6645  0.59$  8.45$  7.21$
|482>   Q  0.6645  1.58$  7.38$  6.61$
|483>   Q  -1.3290  1.32$  7.96$  7.19$
|484>   Q  0.6645  11.35$  2.66$  16.8$
|485>   Q  0.6645  10.41$  1.53$  17.41$
|486>   Q  -1.3290  10.81$  2.29$  17.37$
|487>   Q  0.6645  15.26$  19.07$  11.95$
|488>   Q  0.6645  15.23$  17.87$  12.81$
|489>   Q  -1.3290  15$  18.65$  12.6$
|490>   Q  0.6645  -0.26$  15.41$  9.23$
|491>   Q  0.6645  0.61$  16.16$  8.35$
|492>   Q  -1.3290  0.46$  15.58$  8.92$
|493>   Q  0.6645  8.24$  14$  15.19$
|494>   Q  0.6645  8.42$  15.5$  15.49$
|495>   Q  -1.3290  8.27$  14.85$  15.02$
|496>   Q  0.6645  14.23$  10.07$  15.18$
|497>   Q  0.6645  13.88$  8.59$  15.52$
|498>   Q  -1.3290  14.05$  9.4$  15.69$
|499>   Q  0.6645  5.88$  17.17$  9.83$
|500>   Q  0.6645  4.97$  18.31$  9.35$
|501>   Q  -1.3290  5.14$  17.53$  9.59$
|502>   Q  0.6645  15.75$  18.34$  16.17$
|503>   Q  0.6645  14.31$  19.03$  16.16$
|504>   Q  -1.3290  14.91$  18.42$  16.3$
|505>   Q  0.6645  19.34$  16.41$  15.29$
|506>   Q  0.6645  18.11$  15.51$  15.45$
|507>   Q  -1.3290  18.53$  16.21$  15.23$
|508>   Q  0.6645  10.18$  7.3$  14.77$
|509>   Q  0.6645  11.02$  8.58$  15.22$
|510>   Q  -1.3290  10.81$  7.74$  15.14$
|511>   Q  0.6645  4.39$  14.22$  3.81$
|512>   Q  0.6645  5.56$  14.44$  2.92$
|513>   Q  -1.3290  4.81$  14.12$  3.12$
|514>   Q  0.6645  16.31$  7.7$  4.13$
|515>   Q  0.6645  16.03$  8.91$  3.26$
|516>   Q  -1.3290  16.45$  8.48$  3.83$
|517>   Q  0.6645  4.19$  9.25$  7.77$
|518>   Q  0.6645  2.67$  9.14$  7.41$
|519>   Q  -1.3290  3.44$  9.52$  7.53$
|520>   Q  0.6645  7.77$  16.5$  6.9$
|521>   Q  0.6645  9.23$  16.35$  7.4$
|522>   Q  -1.3290  8.55$  16.18$  6.93$
|523>   Q  0.6645  12.19$  13.5$  18.53$
|524>   Q  0.6645  11.45$  12.99$  19.84$
|525>   Q  -1.3290  12$  12.98$  19.2$
|526>   Q  0.6645  15.17$  1.95$  10.91$
|527>   Q  0.6645  14.15$  3.04$  10.3$
|528>   Q  -1.3290  14.92$  2.72$  10.59$
|529>   Q  0.6645  2.22$  8.2$  17.02$
|530>   Q  0.6645  1.93$  8.94$  15.76$
|531>   Q  -1.3290  1.97$  8.27$  16.25$
|532>   Q  0.6645  5.11$  11.17$  8.4$
|533>   Q  0.6645  5.3$  12.07$  9.68$
|534>   Q  -1.3290  5.08$  11.38$  9.25$
|535>   Q  0.6645  15.18$  12.28$  20.05$
|536>   Q  0.6645  14.05$  13.25$  19.81$
|537>   Q  -1.3290  14.82$  13.05$  20$
|538>   Q  0.6645  9.38$  16.94$  5.11$
|539>   Q  0.6645  8.52$  18.1$  4.48$
|540>   Q  -1.3290  9.2$  17.56$  4.59$
|541>   Q  0.6645  19.86$  8.58$  5.23$
|542>   Q  0.6645  18.49$  8.49$  4.47$
|543>   Q  -1.3290  19.24$  8.19$  4.82$
|544>   Q  0.6645  6.56$  18.58$  15.39$
|545>   Q  0.6645  5.73$  18.1$  16.6$
|546>   Q  -1.3290  6.36$  18.53$  16.22$
|547>   Q  0.6645  17.31$  5.44$  15.67$
|548>   Q  0.6645  18.55$  6.5$  15.86$
|549>   Q  -1.3290  17.76$  6.19$  15.59$
|550>   Q  0.6645  20.57$  9.3$  9.25$
|551>   Q  0.6645  20.12$  8.1$  8.21$
|552>   Q  -1.3290  20.53$  8.83$  8.51$
|553>   Q  0.6645  19.11$  4.09$  11.17$
|554>   Q  0.6645  18.19$  4.56$  10.1$
|555>   Q  -1.3290  18.74$  4.69$  10.73$
|556>   Q  0.6645  9.8$  15.73$  21.21$
|557>   Q  0.6645  9.22$  14.23$  21.16$
|558>   Q  -1.3290  9.16$  15.1$  21.16$
|559>   Q  0.6645  8.14$  11.8$  14.97$
|560>   Q  0.6645  9.6$  11.81$  15.66$
|561>   Q  -1.3290  8.8$  12.09$  15.48$
|562>   Q  0.6645  3.73$  11.29$  13.1$
|563>   Q  0.6645  3.92$  9.78$  13.63$
|564>   Q  -1.3290  4.07$  10.48$  13.15$
|565>   Q  0.6645  9.05$  20.48$  10.27$
|566>   Q  0.6645  10.03$  19.46$  10.64$
|567>   Q  -1.3290  9.4$  19.73$  10.21$
|568>   Q  0.6645  10.43$  18.37$  13.01$
|569>   Q  0.6645  9.07$  18.03$  13.61$
|570>   Q  -1.3290  9.79$  18.45$  13.57$
|571>   Q  0.6645  12.37$  4.32$  5.52$
|572>   Q  0.6645  11.28$  4.17$  6.46$
|573>   Q  -1.3290  11.69$  4.58$  5.89$
|574>   Q  0.6645  6.74$  13.47$  17.55$
|575>   Q  0.6645  6.02$  14.56$  18.15$
|576>   Q  -1.3290  6.06$  13.89$  17.72$
|577>   Q  0.6645  3.7$  7.66$  15.46$
|578>   Q  0.6645  5.21$  8.18$  15.16$
|579>   Q  -1.3290  4.42$  7.87$  15.03$
|580>   Q  0.6645  7.13$  5.18$  10.97$
|581>   Q  0.6645  5.9$  4.75$  10.19$
|582>   Q  -1.3290  6.62$  4.64$  10.6$
|583>   Q  0.6645  11.08$  2.29$  11.03$
|584>   Q  0.6645  10.14$  1.13$  10.7$
|585>   Q  -1.3290  10.89$  1.46$  10.89$
|586>   Q  0.6645  6.73$  17.07$  13.64$
|587>   Q  0.6645  6.96$  18.11$  12.65$
|588>   Q  -1.3290  6.94$  17.82$  13.44$
|589>   Q  0.6645  2.12$  7.45$  9.31$
|590>   Q  0.6645  3.27$  7.69$  10.24$
|591>   Q  -1.3290  2.7$  7.22$  9.87$
|592>   Q  0.6645  8.1$  1.2$  8.04$
|593>   Q  0.6645  7.49$  2.59$  8.18$
|594>   Q  -1.3290  7.89$  1.9$  8.46$
|595>   Q  0.6645  14.6$  1.91$  6.69$
|596>   Q  0.6645  13.61$  2.55$  7.65$
|597>   Q  -1.3290  14.28$  2.55$  7.15$
|598>   Q  0.6645  16.23$  4.69$  12.67$
|599>   Q  0.6645  15.19$  3.63$  12.2$
|600>   Q  -1.3290  15.59$  4.15$  12.78$
|601>   Q  0.6645  -0.31$  11.64$  16.79$
|602>   Q  0.6645  -0.49$  12.46$  15.52$
|603>   Q  -1.3290  -0.07$  12.22$  16.24$
|604>   Q  0.6645  3.91$  6.64$  13.39$
|605>   Q  0.6645  3.49$  6.15$  12$
|606>   Q  -1.3290  3.68$  6.06$  12.8$
|607>   Q  0.6645  14.7$  6.02$  18.62$
|608>   Q  0.6645  13.23$  5.91$  18.16$
|609>   Q  -1.3290  13.98$  5.62$  18.41$
|610>   Q  0.6645  11.24$  10.38$  2.32$
|611>   Q  0.6645  10.94$  11.93$  2.65$
|612>   Q  -1.3290  10.78$  11.06$  2.6$
|613>   Q  0.6645  13.99$  15.55$  1.7$
|614>   Q  0.6645  15.32$  14.79$  1.43$
|615>   Q  -1.3290  14.5$  14.86$  1.66$
|616>   Q  0.6645  20.17$  11.11$  10.85$
|617>   Q  0.6645  19.9$  9.79$  11.72$
|618>   Q  -1.3290  20.23$  10.29$  11.06$
|619>   Q  0.6645  16.96$  16.4$  13.86$
|620>   Q  0.6645  15.54$  16.02$  14.05$
|621>   Q  -1.3290  16.18$  16.34$  13.61$
|622>   Q  0.6645  7.99$  7.04$  2.03$
|623>   Q  0.6645  9.12$  8.07$  2.44$
|624>   Q  -1.3290  8.78$  7.4$  2.05$
|625>   Q  0.6645  14.54$  6.05$  2.62$
|626>   Q  0.6645  15.01$  5.99$  4.11$
|627>   Q  -1.3290  15.09$  6.05$  3.27$
|628>   Q  0.6645  20.24$  13.4$  13.57$
|629>   Q  0.6645  19.4$  12.24$  14.34$
|630>   Q  -1.3290  20.09$  12.71$  14.1$
|631> *
|632> 
|633>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     12.550000   10.780000   10.010000
  H     12.060000   11.200000    9.130000
  H     13.240000   10.040000    9.630000
  C     11.470000   10.040000   10.930000
  H     11.380000    9.030000   10.500000
  H     11.810000   10.060000   11.940000
  C     10.130000   10.720000   10.900000
  H      9.440000    9.950000   11.270000
  H      9.810000   10.950000    9.910000
  C      9.960000   11.970000   11.690000
  H     10.550000   12.810000   11.210000
  H     10.400000   11.880000   12.720000
  O      8.570000   12.340000   11.890000
  H      8.250000   12.510000   11.040000
  O     13.240000   11.880000   10.710000
  H     13.600000   11.490000   11.530000
  O     12.410000   12.970000    6.930000
  H     13.030000   13.750000    7.000000
  H     12.920000   12.310000    6.420000
  O     11.060000    7.090000    8.730000
  H     10.340000    6.500000    8.350000
  H     11.630000    7.280000    8.000000
  O     12.610000   13.030000   13.830000
  H     12.830000   13.150000   12.920000
  H     13.420000   12.960000   14.360000
  O     11.780000   14.760000   10.910000
  H     12.690000   14.920000   11.220000
  H     11.710000   14.120000   10.250000
  O     10.850000    6.380000   11.320000
  H     11.780000    6.590000   11.550000
  H     10.860000    6.510000   10.330000
  O      5.870000   13.780000    9.940000
  H      5.870000   13.830000   10.910000
  H      4.940000   14.000000    9.630000
  O     11.010000   10.420000   15.400000
  H     11.580000   10.960000   14.900000
  H     11.340000   10.390000   16.350000
  O     12.550000    3.870000    9.790000
  H     12.610000    4.740000   10.150000
  H     11.690000    3.930000    9.330000
  O     11.750000    7.560000    5.990000
  H     12.650000    7.860000    5.790000
  H     11.550000    6.570000    5.900000
  O     14.610000   10.990000    5.490000
  H     14.710000   10.900000    4.520000
  H     15.350000   11.590000    5.710000
  O     14.520000   10.980000   12.990000
  H     15.320000   11.510000   12.920000
  H     14.700000   10.030000   12.930000
  O      8.100000   12.390000    8.860000
  H      7.460000   13.110000    8.870000
  H      8.930000   12.820000    8.930000
  O     10.550000   13.660000    8.820000
  H     11.240000   13.360000    8.170000
  H     10.480000   14.620000    8.810000
  O     14.620000   15.130000   11.230000
  H     15.120000   14.300000   10.900000
  H     15.350000   15.580000   11.590000
  O     11.570000   15.460000   14.790000
  H     10.870000   15.790000   14.240000
  H     11.850000   14.600000   14.330000
  O     10.900000    3.700000   12.590000
  H     10.990000    4.400000   11.920000
  H      9.990000    3.600000   12.750000
  O      6.760000   11.660000   13.910000
  H      6.080000   11.060000   13.570000
  H      7.360000   11.820000   13.180000
  O     15.130000    9.150000    9.560000
  H     14.900000    8.860000   10.510000
  H     16.020000    9.610000    9.540000
  O     13.550000   17.180000    9.670000
  H     14.180000   17.830000    9.660000
  H     13.980000   16.450000   10.110000
  O      9.350000   15.820000   12.200000
  H      8.910000   15.180000   12.750000
  H     10.190000   15.440000   12.010000
  O      7.350000    8.880000   10.430000
  H      6.550000    8.970000   10.980000
  H      7.450000    9.720000   10.050000
  O      9.110000    5.020000    8.510000
  H      8.620000    4.800000    9.280000
  H      8.460000    4.940000    7.820000
  O     14.260000   13.140000   16.660000
  H     14.680000   12.750000   17.460000
  H     14.520000   14.060000   16.620000
  O     13.680000    5.890000   11.570000
  H     13.920000    5.310000   12.310000
  H     14.400000    5.790000   10.900000
  O      8.150000    6.520000   11.540000
  H      7.890000    7.370000   11.080000
  H      9.140000    6.400000   11.510000
  O     14.420000   15.240000    7.340000
  H     14.130000   15.950000    7.970000
  H     14.920000   14.550000    7.790000
  O     10.920000   16.580000    8.620000
  H     10.600000   17.510000    8.650000
  H     11.580000   16.470000    9.340000
  O     14.900000    8.350000    6.990000
  H     14.890000    8.710000    7.880000
  H     14.870000    9.090000    6.370000
  O     11.300000   14.570000    4.580000
  H     10.370000   14.310000    4.570000
  H     11.560000   14.050000    5.350000
  O     15.610000   13.180000    9.380000
  H     14.720000   12.850000    9.460000
  H     16.120000   12.430000    9.020000
  Q     16.480000   13.290000    5.870000
  Q     17.160000   12.130000    6.690000
  Q     16.600000   12.770000    6.530000
  Q      6.260000    7.910000    8.790000
  Q      5.500000    7.010000    7.720000
  Q      5.790000    7.760000    8.100000
  Q     17.120000    2.970000    5.830000
  Q     18.440000    3.560000    6.360000
  Q     17.680000    3.180000    6.420000
  Q      3.340000   19.060000   13.020000
  Q      1.810000   18.880000   13.330000
  Q      2.520000   18.800000   12.870000
  Q      6.720000   11.640000    4.890000
  Q      5.770000   12.380000    3.810000
  Q      6.520000   12.010000    4.110000
  Q     14.470000   16.730000   15.830000
  Q     13.410000   15.930000   15.150000
  Q     14.140000   16.040000   15.470000
  Q      7.530000   10.180000    6.210000
  Q      7.600000   11.210000    7.300000
  Q      7.300000   10.880000    6.620000
  Q      2.970000   12.450000   17.120000
  Q      4.370000   12.970000   16.780000
  Q      3.650000   12.540000   16.620000
  Q      2.920000   12.990000    5.440000
  Q      3.550000   14.030000    6.430000
  Q      3.280000   13.720000    5.660000
  Q     15.590000    4.020000    4.080000
  Q     16.640000    3.210000    3.410000
  Q     15.880000    3.320000    3.700000
  Q      4.320000    9.510000    5.580000
  Q      5.220000    8.900000    4.590000
  Q      4.510000    9.250000    4.830000
  Q     11.750000    3.400000   14.370000
  Q     12.960000    3.800000   15.100000
  Q     12.250000    3.390000   15.030000
  Q      7.720000    5.080000   15.230000
  Q      8.020000    5.860000   16.500000
  Q      7.530000    5.610000   15.870000
  Q     17.070000   10.030000    5.630000
  Q     18.480000   10.570000    5.910000
  Q     17.740000   10.270000    6.110000
  Q     15.850000    7.660000   12.740000
  Q     14.350000    7.610000   13.020000
  Q     15.060000    7.950000   12.700000
  Q      6.630000   10.290000   15.310000
  Q      7.330000    8.940000   15.110000
  Q      6.790000    9.450000   15.490000
  Q      3.140000    4.260000   13.530000
  Q      3.630000    3.690000   14.950000
  Q      3.250000    3.670000   14.190000
  Q      4.910000   16.050000   15.320000
  Q      6.280000   15.300000   14.960000
  Q      5.550000   15.760000   14.820000
  Q      0.300000   10.010000   11.650000
  Q      1.470000   10.640000   12.460000
  Q      1.100000   10.180000   11.860000
  Q      6.380000    4.570000    6.480000
  Q      5.870000    4.400000    7.990000
  Q      6.440000    4.510000    7.340000
  Q      7.120000   19.240000    5.860000
  Q      7.360000   20.520000    4.980000
  Q      7.330000   19.670000    5.150000
  Q      6.250000    8.820000   17.490000
  Q      5.930000   10.020000   18.460000
  Q      6.080000    9.200000   18.250000
  Q     19.670000   13.820000   18.290000
  Q     20.190000   13.670000   16.880000
  Q     19.620000   13.600000   17.510000
  Q     13.540000   16.810000   19.130000
  Q     13.770000   17.220000   17.690000
  Q     13.350000   16.900000   18.340000
  Q      5.020000   14.430000   13.470000
  Q      5.480000   12.990000   13.270000
  Q      5.160000   13.740000   13.020000
  Q     19.290000   10.350000   18.120000
  Q     18.620000   11.650000   18.340000
  Q     18.700000   10.830000   18.420000
  Q     18.810000    9.850000   14.360000
  Q     17.730000   10.120000   15.470000
  Q     18.230000   10.310000   14.800000
  Q      8.590000   12.390000   17.400000
  Q      9.270000   13.550000   18.160000
  Q      8.710000   12.930000   18.050000
  Q      4.860000   20.700000    8.960000
  Q      3.670000   19.970000    8.100000
  Q      4.490000   20.100000    8.400000
  Q     10.360000    8.670000    5.240000
  Q     10.150000    9.660000    4.070000
  Q      9.940000    9.020000    4.550000
  Q     10.530000    1.830000    8.210000
  Q      9.730000    3.100000    8.270000
  Q     10.440000    2.650000    8.160000
  Q      5.640000    4.560000   16.430000
  Q      4.460000    4.280000   17.410000
  Q      5.080000    4.060000   16.840000
  Q     20.630000    3.380000    7.080000
  Q     20.010000    4.690000    7.340000
  Q     20.210000    4.050000    6.850000
  Q     10.200000   16.990000   18.020000
  Q     11.500000   17.580000   18.250000
  Q     10.680000   17.610000   18.250000
  Q      4.130000    9.530000   11.510000
  Q      4.350000    9.620000   10.030000
  Q      4.330000    9.190000   10.760000
  Q     12.190000   11.200000   18.540000
  Q     13.050000   10.310000   17.660000
  Q     12.340000   10.500000   18.060000
  Q      8.970000   21.350000   15.210000
  Q      8.810000   20.350000   14.090000
  Q      8.770000   21.110000   14.420000
  Q      6.380000   12.860000   21.470000
  Q      6.400000   13.590000   20.120000
  Q      6.150000   13.450000   20.920000
  Q      0.930000    8.140000   12.300000
  Q      0.130000    7.150000   11.420000
  Q      0.390000    7.510000   12.150000
  Q     20.080000   16.510000    6.680000
  Q     19.420000   16.330000    5.310000
  Q     19.600000   16.130000    6.110000
  Q     14.310000    9.970000    2.000000
  Q     15.180000   11.090000    2.340000
  Q     14.700000   10.480000    2.520000
  Q     17.820000    3.460000   14.760000
  Q     16.430000    2.760000   14.730000
  Q     17.020000    3.320000   15.030000
  Q      2.660000   14.740000    8.650000
  Q      3.890000   15.590000    8.450000
  Q      3.470000   14.880000    8.450000
  Q     13.140000   20.980000    9.490000
  Q     12.140000   21.770000   10.490000
  Q     12.610000   21.100000   10.160000
  Q      8.010000   16.150000   17.500000
  Q      7.690000   17.290000   16.650000
  Q      8.190000   16.680000   16.920000
  Q     12.230000   17.160000    1.020000
  Q     12.870000   17.100000    2.490000
  Q     12.840000   17.180000    1.630000
  Q      1.400000   14.530000   13.380000
  Q      1.810000   15.560000   12.350000
  Q      1.250000   15.190000   12.870000
  Q     20.880000   12.220000    5.860000
  Q     20.640000   11.630000    4.480000
  Q     20.450000   12.070000    5.180000
  Q      3.510000   17.470000   16.590000
  Q      4.030000   16.820000   17.970000
  Q      3.950000   16.910000   17.140000
  Q     10.210000   19.260000   15.430000
  Q     10.330000   18.850000   16.980000
  Q     10.280000   19.380000   16.270000
  Q      1.850000   10.720000   10.060000
  Q      2.730000   11.340000    9.050000
  Q      2.080000   11.320000    9.510000
  Q      6.700000    7.770000   19.480000
  Q      6.850000    6.200000   19.800000
  Q      6.960000    7.030000   19.950000
  Q     16.340000   15.050000    4.640000
  Q     17.800000   14.830000    4.950000
  Q     17.070000   14.600000    4.630000
  Q     11.380000   14.790000   16.470000
  Q     12.040000   15.230000   17.690000
  Q     11.430000   14.850000   17.260000
  Q     16.240000    5.250000    6.240000
  Q     15.070000    4.350000    6.600000
  Q     15.460000    4.940000    6.150000
  Q      4.060000   17.710000    7.560000
  Q      2.710000   18.200000    6.910000
  Q      3.470000   17.810000    6.900000
  Q      5.900000    3.390000   12.040000
  Q      5.200000    3.220000   13.500000
  Q      5.740000    3.030000   12.840000
  Q     21.320000   14.800000   11.920000
  Q     19.950000   14.440000   11.390000
  Q     20.480000   14.780000   11.900000
  Q     17.560000   12.550000    4.030000
  Q     17.010000   12.230000    2.620000
  Q     17.450000   12.070000    3.330000
  Q      2.390000   10.820000    4.770000
  Q      2.640000   10.930000    6.300000
  Q      2.210000   11.100000    5.560000
  Q     16.630000    7.250000    6.700000
  Q     18.090000    7.120000    6.020000
  Q     17.400000    6.870000    6.460000
  Q     10.830000    9.760000   20.180000
  Q     10.770000    8.220000   20.530000
  Q     11.150000    9.000000   20.450000
  Q     21.020000   10.840000    7.730000
  Q     22.190000   11.820000    8.170000
  Q     21.580000   11.510000    7.680000
  Q     17.930000   10.180000    8.330000
  Q     18.270000   10.800000    9.700000
  Q     17.760000   10.590000    9.070000
  Q     13.930000   19.630000   14.080000
  Q     12.690000   20.440000   14.180000
  Q     13.340000   20.050000   14.540000
  Q     19.670000   18.770000   12.940000
  Q     19.990000   17.320000   12.620000
  Q     20.160000   18.110000   12.810000
  Q     16.410000    5.900000    9.270000
  Q     15.680000    7.240000    9.450000
  Q     15.850000    6.420000    9.580000
  Q     18.820000   13.130000    9.930000
  Q     18.250000   12.740000   11.420000
  Q     18.800000   12.760000   10.700000
  Q      9.600000   18.310000    6.450000
  Q     10.970000   18.810000    6.780000
  Q     10.170000   18.770000    6.870000
  Q     17.710000   18.900000   16.680000
  Q     17.800000   17.940000   15.560000
  Q     17.530000   18.660000   15.920000
  Q      3.250000   13.260000   12.670000
  Q      2.070000   12.530000   11.900000
  Q      2.510000   12.790000   12.560000
  Q      6.040000   16.430000    4.620000
  Q      4.940000   16.940000    5.570000
  Q      5.740000   16.780000    5.300000
  Q      8.090000   10.660000   20.400000
  Q      9.000000   11.320000   19.410000
  Q      8.840000   10.760000   20.010000
  Q     12.470000   13.870000    1.700000
  Q     11.490000   14.130000    2.760000
  Q     11.720000   13.850000    2.030000
  Q      2.190000   15.180000    5.060000
  Q      1.920000   16.640000    4.410000
  Q      1.730000   15.860000    4.790000
  Q      9.800000   12.010000   21.310000
  Q     10.850000   12.680000   22.240000
  Q     10.400000   12.550000   21.530000
  Q     16.290000   19.220000    9.560000
  Q     16.810000   17.800000    9.620000
  Q     16.360000   18.460000    9.860000
  Q      8.380000    7.670000   13.200000
  Q      7.810000    6.930000   14.460000
  Q      8.120000    7.600000   14.010000
  Q      8.660000   10.790000    2.180000
  Q      7.250000   10.790000    2.850000
  Q      7.820000   10.650000    2.230000
  Q     15.320000    4.370000   15.470000
  Q     14.520000    4.730000   16.820000
  Q     14.630000    4.580000   15.970000
  Q     17.740000    5.770000   12.190000
  Q     17.380000    6.340000   13.690000
  Q     17.420000    6.330000   12.810000
  Q      2.860000   11.250000   15.500000
  Q      1.290000   11.230000   15.490000
  Q      2.090000   10.910000   15.400000
  Q     18.120000   13.500000   16.070000
  Q     16.580000   13.460000   16.080000
  Q     17.360000   13.530000   15.750000
  Q      5.320000    4.860000    4.480000
  Q      4.310000    5.550000    5.310000
  Q      4.980000    5.080000    5.200000
  Q      8.670000    2.930000   14.840000
  Q      7.390000    3.390000   13.910000
  Q      8.160000    3.450000   14.340000
  Q     13.020000    5.930000    0.780000
  Q     12.110000    5.790000    2.010000
  Q     12.760000    6.150000    1.550000
  Q     14.480000    8.540000   21.300000
  Q     13.370000    9.180000   20.320000
  Q     14.150000    8.870000   20.560000
  Q     15.990000   10.330000   18.240000
  Q     14.910000   10.130000   19.320000
  Q     15.300000   10.510000   18.680000
  Q     16.980000   19.180000   13.030000
  Q     17.490000   18.950000   11.620000
  Q     17.550000   19.230000   12.420000
  Q     20.490000    8.250000   13.420000
  Q     18.970000    8.160000   12.990000
  Q     19.690000    8.570000   13.270000
  Q     11.280000    7.270000   17.050000
  Q     11.690000    8.060000   18.350000
  Q     11.560000    7.380000   17.840000
  Q      1.090000   13.840000   16.430000
  Q      2.520000   14.360000   16.080000
  Q      1.690000   14.440000   16.230000
  Q     14.060000    6.360000   15.260000
  Q     12.830000    7.040000   14.720000
  Q     13.640000    6.950000   14.840000
  Q      9.580000    4.340000   17.440000
  Q     10.030000    5.700000   17.970000
  Q      9.450000    5.110000   17.780000
  Q     14.860000   20.120000    4.620000
  Q     15.110000   18.800000    5.440000
  Q     15.310000   19.570000    5.090000
  Q     17.380000   11.590000   13.480000
  Q     17.250000   13.130000   13.500000
  Q     17.280000   12.360000   13.130000
  Q     11.150000   -0.170000   13.890000
  Q     11.920000    0.410000   12.670000
  Q     11.800000    0.100000   13.440000
  Q      6.480000   16.470000   19.680000
  Q      7.820000   15.630000   20.050000
  Q      7.170000   15.950000   19.550000
  Q     18.540000   16.770000    8.350000
  Q     18.000000   15.500000    9.060000
  Q     18.090000   16.300000    8.940000
  Q      7.370000   16.530000    2.730000
  Q      7.680000   15.290000    3.560000
  Q      7.210000   15.770000    3.080000
  Q      2.550000   17.360000   11.640000
  Q      3.260000   16.600000   10.500000
  Q      2.820000   16.690000   11.170000
  Q      8.310000   14.330000    5.680000
  Q      7.970000   13.290000    4.620000
  Q      8.410000   13.920000    4.960000
  Q     14.570000   16.490000    4.420000
  Q     14.920000   15.970000    5.970000
  Q     15.020000   16.290000    5.130000
  Q     11.990000   17.730000    4.360000
  Q     12.000000   16.180000    4.720000
  Q     12.320000   16.960000    4.520000
  Q      3.710000    5.510000    9.010000
  Q      3.810000    4.100000    9.220000
  Q      4.160000    4.830000    9.080000
  Q      7.820000   18.170000   10.570000
  Q      8.140000   16.720000   11.120000
  Q      7.640000   17.390000   10.880000
  Q     19.340000    6.330000    9.260000
  Q     18.370000    6.480000    7.930000
  Q     19.100000    6.380000    8.410000
  Q      6.640000   19.470000    8.030000
  Q      8.090000   19.120000    8.520000
  Q      7.390000   19.040000    8.060000
  Q     12.600000   17.880000    7.770000
  Q     12.940000   17.500000    6.290000
  Q     12.870000   18.030000    6.970000
  Q     18.930000   10.440000    2.880000
  Q     20.190000    9.610000    3.040000
  Q     19.740000   10.270000    2.790000
  Q     12.250000   17.800000   11.490000
  Q     12.100000   19.320000   11.190000
  Q     11.890000   18.590000   11.540000
  Q     20.690000   13.590000    8.170000
  Q     19.520000   14.210000    7.700000
  Q     20.020000   14.000000    8.300000
  Q     11.980000    9.290000    0.490000
  Q     12.330000    8.230000    1.600000
  Q     12.180000    9.030000    1.270000
  Q     16.280000    3.800000    9.720000
  Q     16.610000    4.010000    8.260000
  Q     16.800000    4.030000    9.080000
  Q      6.990000    7.800000    5.660000
  Q      8.070000    8.190000    4.680000
  Q      7.280000    8.180000    5.000000
  Q     16.930000    8.310000   16.180000
  Q     15.680000    9.180000   16.540000
  Q     16.530000    8.950000   16.540000
  Q      0.590000    8.450000    7.210000
  Q      1.580000    7.380000    6.610000
  Q      1.320000    7.960000    7.190000
  Q     11.350000    2.660000   16.800000
  Q     10.410000    1.530000   17.410000
  Q     10.810000    2.290000   17.370000
  Q     15.260000   19.070000   11.950000
  Q     15.230000   17.870000   12.810000
  Q     15.000000   18.650000   12.600000
  Q     -0.260000   15.410000    9.230000
  Q      0.610000   16.160000    8.350000
  Q      0.460000   15.580000    8.920000
  Q      8.240000   14.000000   15.190000
  Q      8.420000   15.500000   15.490000
  Q      8.270000   14.850000   15.020000
  Q     14.230000   10.070000   15.180000
  Q     13.880000    8.590000   15.520000
  Q     14.050000    9.400000   15.690000
  Q      5.880000   17.170000    9.830000
  Q      4.970000   18.310000    9.350000
  Q      5.140000   17.530000    9.590000
  Q     15.750000   18.340000   16.170000
  Q     14.310000   19.030000   16.160000
  Q     14.910000   18.420000   16.300000
  Q     19.340000   16.410000   15.290000
  Q     18.110000   15.510000   15.450000
  Q     18.530000   16.210000   15.230000
  Q     10.180000    7.300000   14.770000
  Q     11.020000    8.580000   15.220000
  Q     10.810000    7.740000   15.140000
  Q      4.390000   14.220000    3.810000
  Q      5.560000   14.440000    2.920000
  Q      4.810000   14.120000    3.120000
  Q     16.310000    7.700000    4.130000
  Q     16.030000    8.910000    3.260000
  Q     16.450000    8.480000    3.830000
  Q      4.190000    9.250000    7.770000
  Q      2.670000    9.140000    7.410000
  Q      3.440000    9.520000    7.530000
  Q      7.770000   16.500000    6.900000
  Q      9.230000   16.350000    7.400000
  Q      8.550000   16.180000    6.930000
  Q     12.190000   13.500000   18.530000
  Q     11.450000   12.990000   19.840000
  Q     12.000000   12.980000   19.200000
  Q     15.170000    1.950000   10.910000
  Q     14.150000    3.040000   10.300000
  Q     14.920000    2.720000   10.590000
  Q      2.220000    8.200000   17.020000
  Q      1.930000    8.940000   15.760000
  Q      1.970000    8.270000   16.250000
  Q      5.110000   11.170000    8.400000
  Q      5.300000   12.070000    9.680000
  Q      5.080000   11.380000    9.250000
  Q     15.180000   12.280000   20.050000
  Q     14.050000   13.250000   19.810000
  Q     14.820000   13.050000   20.000000
  Q      9.380000   16.940000    5.110000
  Q      8.520000   18.100000    4.480000
  Q      9.200000   17.560000    4.590000
  Q     19.860000    8.580000    5.230000
  Q     18.490000    8.490000    4.470000
  Q     19.240000    8.190000    4.820000
  Q      6.560000   18.580000   15.390000
  Q      5.730000   18.100000   16.600000
  Q      6.360000   18.530000   16.220000
  Q     17.310000    5.440000   15.670000
  Q     18.550000    6.500000   15.860000
  Q     17.760000    6.190000   15.590000
  Q     20.570000    9.300000    9.250000
  Q     20.120000    8.100000    8.210000
  Q     20.530000    8.830000    8.510000
  Q     19.110000    4.090000   11.170000
  Q     18.190000    4.560000   10.100000
  Q     18.740000    4.690000   10.730000
  Q      9.800000   15.730000   21.210000
  Q      9.220000   14.230000   21.160000
  Q      9.160000   15.100000   21.160000
  Q      8.140000   11.800000   14.970000
  Q      9.600000   11.810000   15.660000
  Q      8.800000   12.090000   15.480000
  Q      3.730000   11.290000   13.100000
  Q      3.920000    9.780000   13.630000
  Q      4.070000   10.480000   13.150000
  Q      9.050000   20.480000   10.270000
  Q     10.030000   19.460000   10.640000
  Q      9.400000   19.730000   10.210000
  Q     10.430000   18.370000   13.010000
  Q      9.070000   18.030000   13.610000
  Q      9.790000   18.450000   13.570000
  Q     12.370000    4.320000    5.520000
  Q     11.280000    4.170000    6.460000
  Q     11.690000    4.580000    5.890000
  Q      6.740000   13.470000   17.550000
  Q      6.020000   14.560000   18.150000
  Q      6.060000   13.890000   17.720000
  Q      3.700000    7.660000   15.460000
  Q      5.210000    8.180000   15.160000
  Q      4.420000    7.870000   15.030000
  Q      7.130000    5.180000   10.970000
  Q      5.900000    4.750000   10.190000
  Q      6.620000    4.640000   10.600000
  Q     11.080000    2.290000   11.030000
  Q     10.140000    1.130000   10.700000
  Q     10.890000    1.460000   10.890000
  Q      6.730000   17.070000   13.640000
  Q      6.960000   18.110000   12.650000
  Q      6.940000   17.820000   13.440000
  Q      2.120000    7.450000    9.310000
  Q      3.270000    7.690000   10.240000
  Q      2.700000    7.220000    9.870000
  Q      8.100000    1.200000    8.040000
  Q      7.490000    2.590000    8.180000
  Q      7.890000    1.900000    8.460000
  Q     14.600000    1.910000    6.690000
  Q     13.610000    2.550000    7.650000
  Q     14.280000    2.550000    7.150000
  Q     16.230000    4.690000   12.670000
  Q     15.190000    3.630000   12.200000
  Q     15.590000    4.150000   12.780000
  Q     -0.310000   11.640000   16.790000
  Q     -0.490000   12.460000   15.520000
  Q     -0.070000   12.220000   16.240000
  Q      3.910000    6.640000   13.390000
  Q      3.490000    6.150000   12.000000
  Q      3.680000    6.060000   12.800000
  Q     14.700000    6.020000   18.620000
  Q     13.230000    5.910000   18.160000
  Q     13.980000    5.620000   18.410000
  Q     11.240000   10.380000    2.320000
  Q     10.940000   11.930000    2.650000
  Q     10.780000   11.060000    2.600000
  Q     13.990000   15.550000    1.700000
  Q     15.320000   14.790000    1.430000
  Q     14.500000   14.860000    1.660000
  Q     20.170000   11.110000   10.850000
  Q     19.900000    9.790000   11.720000
  Q     20.230000   10.290000   11.060000
  Q     16.960000   16.400000   13.860000
  Q     15.540000   16.020000   14.050000
  Q     16.180000   16.340000   13.610000
  Q      7.990000    7.040000    2.030000
  Q      9.120000    8.070000    2.440000
  Q      8.780000    7.400000    2.050000
  Q     14.540000    6.050000    2.620000
  Q     15.010000    5.990000    4.110000
  Q     15.090000    6.050000    3.270000
  Q     20.240000   13.400000   13.570000
  Q     19.400000   12.240000   14.340000
  Q     20.090000   12.710000   14.100000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   23.716063   20.371248   18.916159
   1 H     1.0000    0     1.008   22.790097   21.164933   17.253200
   2 H     1.0000    0     1.008   25.019974   18.972850   18.198063
   3 C     6.0000    0    12.011   21.675159   18.972850   20.654707
   4 H     1.0000    0     1.008   21.505083   17.064227   19.842124
   5 H     1.0000    0     1.008   22.317666   19.010645   22.563330
   6 C     6.0000    0    12.011   19.142926   20.257864   20.598015
   7 H     1.0000    0     1.008   17.839015   18.802775   21.297214
   8 H     1.0000    0     1.008   18.538213   20.692501   18.727186
   9 C     6.0000    0    12.011   18.821672   22.620022   22.090899
  10 H     1.0000    0     1.008   19.936611   24.207392   21.183830
  11 H     1.0000    0     1.008   19.653152   22.449946   24.037316
  12 O     8.0000    0    15.999   16.194953   23.319220   22.468844
  13 H     1.0000    0     1.008   15.590241   23.640474   20.862577
  14 O     8.0000    0    15.999   25.019974   22.449946   20.238967
  15 H     1.0000    0     1.008   25.700275   21.712953   21.788542
  16 O     8.0000    0    15.999   23.451501   24.509748   13.095802
  17 H     1.0000    0     1.008   24.623132   25.983734   13.228083
  18 H     1.0000    0     1.008   24.415262   23.262529   12.132042
  19 O     8.0000    0    15.999   20.900371   13.398158   16.497309
  20 H     1.0000    0     1.008   19.539768   12.283220   15.779213
  21 H     1.0000    0     1.008   21.977515   13.757206   15.117809
  22 O     8.0000    0    15.999   23.829447   24.623132   26.134912
  23 H     1.0000    0     1.008   24.245186   24.849899   24.415262
  24 H     1.0000    0     1.008   25.360125   24.490851   27.136467
  25 O     8.0000    0    15.999   22.260974   27.892358   20.616912
  26 H     1.0000    0     1.008   23.980625   28.194714   21.202727
  27 H     1.0000    0     1.008   22.128693   26.682933   19.369693
  28 O     8.0000    0    15.999   20.503529   12.056453   21.391700
  29 H     1.0000    0     1.008   22.260974   12.453295   21.826337
  30 H     1.0000    0     1.008   20.522426   12.302117   19.520871
  31 O     8.0000    0    15.999   11.092692   26.040426   18.783878
  32 H     1.0000    0     1.008   11.092692   26.134912   20.616912
  33 H     1.0000    0     1.008    9.335247   26.456166   18.198063
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 506 Q     0.6645    0     0.000   10.015549   22.808994   18.292549
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 508 Q     0.6645    0     0.000   28.686043   23.205837   37.889009
 509 Q     0.6645    0     0.000   26.550652   25.038871   37.435475
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 511 Q     0.6645    0     0.000   17.725631   32.011961    9.656501
 512 Q     0.6645    0     0.000   16.100467   34.204043    8.465973
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 515 Q     0.6645    0     0.000   34.941036   16.043775    8.447076
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 517 Q     0.6645    0     0.000   12.396603   35.111112   29.082885
 518 Q     0.6645    0     0.000   10.828131   34.204043   31.369454
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 521 Q     0.6645    0     0.000   35.054420   12.283220   29.971056
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 524 Q     0.6645    0     0.000   38.021290   15.306782   15.514652
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 526 Q     0.6645    0     0.000   36.112666    7.728980   21.108241
 527 Q     0.6645    0     0.000   34.374118    8.617151   19.086234
 528 Q    -1.3290    0     0.000   35.413468    8.862816   20.276761
 529 Q     0.6645    0     0.000   18.519316   29.725392   40.081091
 530 Q     0.6645    0     0.000   17.423275   26.890803   39.986605
 531 Q    -1.3290    0     0.000   17.309891   28.534865   39.986605
 532 Q     0.6645    0     0.000   15.382371   22.298768   28.289200
 533 Q     0.6645    0     0.000   18.141371   22.317666   29.593111
 534 Q    -1.3290    0     0.000   16.629590   22.846789   29.252961
 535 Q     0.6645    0     0.000    7.048678   21.335008   24.755412
 536 Q     0.6645    0     0.000    7.407726   18.481522   25.756967
 537 Q    -1.3290    0     0.000    7.691185   19.804330   24.849899
 538 Q     0.6645    0     0.000   17.102022   38.701591   19.407487
 539 Q     0.6645    0     0.000   18.953953   36.774071   20.106686
 540 Q    -1.3290    0     0.000   17.763426   37.284297   19.294104
 541 Q     0.6645    0     0.000   19.709844   34.714269   24.585337
 542 Q     0.6645    0     0.000   17.139816   34.071762   25.719173
 543 Q    -1.3290    0     0.000   18.500419   34.865447   25.643584
 544 Q     0.6645    0     0.000   23.375912    8.163617   10.431288
 545 Q     0.6645    0     0.000   21.316111    7.880158   12.207631
 546 Q    -1.3290    0     0.000   22.090899    8.654946   11.130487
 547 Q     0.6645    0     0.000   12.736754   25.454611   33.164694
 548 Q     0.6645    0     0.000   11.376151   27.514413   34.298529
 549 Q    -1.3290    0     0.000   11.451740   26.248296   33.485947
 550 Q     0.6645    0     0.000    6.991987   14.475302   29.215166
 551 Q     0.6645    0     0.000    9.845473   15.457960   28.648248
 552 Q    -1.3290    0     0.000    8.352590   14.872145   28.402584
 553 Q     0.6645    0     0.000   13.473747    9.788781   20.730296
 554 Q     0.6645    0     0.000   11.149384    8.976199   19.256309
 555 Q    -1.3290    0     0.000   12.509987    8.768329   20.031097
 556 Q     0.6645    0     0.000   20.938166    4.327473   20.843679
 557 Q     0.6645    0     0.000   19.161823    2.135391   20.220070
 558 Q    -1.3290    0     0.000   20.579118    2.759000   20.579118
 559 Q     0.6645    0     0.000   12.717857   32.257625   25.775864
 560 Q     0.6645    0     0.000   13.152494   34.222940   23.905036
 561 Q    -1.3290    0     0.000   13.114699   33.674920   25.397919
 562 Q     0.6645    0     0.000    4.006219   14.078460   17.593350
 563 Q     0.6645    0     0.000    6.179404   14.531994   19.350796
 564 Q    -1.3290    0     0.000    5.102261   13.643823   18.651597
 565 Q     0.6645    0     0.000   15.306782    2.267671   15.193398
 566 Q     0.6645    0     0.000   14.154049    4.894391   15.457960
 567 Q    -1.3290    0     0.000   14.909939    3.590480   15.987083
 568 Q     0.6645    0     0.000   27.590002    3.609377   12.642268
 569 Q     0.6645    0     0.000   25.719173    4.818802   14.456405
 570 Q    -1.3290    0     0.000   26.985289    4.818802   13.511542
 571 Q     0.6645    0     0.000   30.670255    8.862816   23.942830
 572 Q     0.6645    0     0.000   28.704940    6.859706   23.054659
 573 Q    -1.3290    0     0.000   29.460830    7.842363   24.150700
 574 Q     0.6645    0     0.000   -0.585815   21.996412   31.728502
 575 Q     0.6645    0     0.000   -0.925966   23.545988   29.328550
 576 Q    -1.3290    0     0.000   -0.132281   23.092453   30.689152
 577 Q     0.6645    0     0.000    7.388829   12.547782   25.303433
 578 Q     0.6645    0     0.000    6.595144   11.621816   22.676714
 579 Q    -1.3290    0     0.000    6.954192   11.451740   24.188495
 580 Q     0.6645    0     0.000   27.778974   11.376151   35.186701
 581 Q     0.6645    0     0.000   25.001077   11.168281   34.317427
 582 Q    -1.3290    0     0.000   26.418371   10.620261   34.789858
 583 Q     0.6645    0     0.000   21.240522   19.615357    4.384165
 584 Q     0.6645    0     0.000   20.673604   22.544433    5.007774
 585 Q    -1.3290    0     0.000   20.371248   20.900371    4.913288
 586 Q     0.6645    0     0.000   26.437269   29.385241    3.212534
 587 Q     0.6645    0     0.000   28.950604   27.949050    2.702308
 588 Q    -1.3290    0     0.000   27.401029   28.081330    3.136945
 589 Q     0.6645    0     0.000   38.115776   20.994857   20.503529
 590 Q     0.6645    0     0.000   37.605550   18.500419   22.147590
 591 Q    -1.3290    0     0.000   38.229160   19.445282   20.900371
 592 Q     0.6645    0     0.000   32.049755   30.991509   26.191604
 593 Q     0.6645    0     0.000   29.366344   30.273413   26.550652
 594 Q    -1.3290    0     0.000   30.575769   30.878125   25.719173
 595 Q     0.6645    0     0.000   15.098912   13.303672    3.836144
 596 Q     0.6645    0     0.000   17.234302   15.250090    4.610932
 597 Q    -1.3290    0     0.000   16.591795   13.983973    3.873939
 598 Q     0.6645    0     0.000   27.476618   11.432843    4.951082
 599 Q     0.6645    0     0.000   28.364789   11.319460    7.766774
 600 Q    -1.3290    0     0.000   28.515967   11.432843    6.179404
 601 Q     0.6645    0     0.000   38.248057   25.322330   25.643584
 602 Q     0.6645    0     0.000   36.660687   23.130248   27.098673
 603 Q    -1.3290    0     0.000   37.964598   24.018419   26.645138

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.091283647820     0.00000000     0.00000000
 H      1   2   0     1.080786750474   105.46507033     0.00000000
 C      1   2   3     1.600124995118   109.78950860   243.35554271
 H      4   1   2     1.101408189546   104.75981252    84.64980170
 H      4   1   2     1.065879918190   108.71352619   207.36143086
 C      4   1   2     1.502963738751   112.39877545   325.80492103
 H      7   4   1     1.098134782256   103.66458831   161.52291974
 H      7   4   1     1.065551500398   112.57894751    47.41994005
 C      7   4   1     1.488455575420   118.11166622   283.16110850
 H     10   7   4     1.133181362360   109.76946265    70.30466020
 H     10   7   4     1.123654751247   111.99507345   315.18208418
 O     10   7   4     1.452239649645   113.35170200   195.81863727
 H     13  10   7     0.924012986922   104.57578146   296.31754468
 O      1   2   3     1.475161008161   107.79947157   120.10539115
 H     15   1   2     0.976780425684   105.84418561   175.13062745
 O      2   1   3     2.845241641759   143.87242166   284.24579449
 H     17   2   1     0.998849337988   120.52790290   331.18112854
 H     17   2   1     0.977650244208    92.72611191    79.05592853
 O      5   4   1     2.645543422437   160.65429561   309.62253930
 H     20   5   4     1.005435229142   140.33564947   265.15807412
 H     20   5   4     0.945462849614   107.23492623    48.00982838
 O     12  10   7     2.727398027425   131.03980171   109.34365202
 H     23  12  10     0.943874991723    81.37866563   340.79808930
 H     23  12  10     0.970515327030   150.24100312   225.33234486
 O     11  10   7     2.324951612400   162.14513779   208.52678850
 H     26  11  10     0.974576831245   126.20249770    68.89838218
 H     26  11  10     0.922008676749    57.99522431   167.26023015
 O     20   5   4     2.693752030162    63.85969817   194.12669023
 H     29  20   5     0.980765007532    95.45820225   295.64070123
 H     29  20   5     0.998548947223     8.75525508   163.77764207
 O     14  13  10     2.913297101224   135.27221606   193.52420884
 H     32  14  13     0.971287804927    69.22877040     2.72536675
 H     32  14  13     1.004689006609   165.50570326   284.18119803
 O     12  10   7     3.112249989959   154.64400459   318.57974785
 H     35  12  10     0.930859817588    52.07308390   139.37676162
 H     35  12  10     1.006131204168   153.04287087   190.53943239
 O     31  29  30     3.180770346944    93.76029609    72.20544549
 H     38  31  29     0.943451111611    37.21602933   289.89674478
 H     38  31  29     0.977138680024    63.98115111   123.48088958
 O     22  20   5     2.032953516439   145.75671137   234.97878999
 H     41  22  20     0.969535971483   107.53970075   172.51093619
 H     41  22  20     1.014001972385    86.65443996   290.67575030
 O     19  17   2     2.337391708721   165.01095823   270.14820361
 H     44  19  17     0.979285453788   121.32151704   233.99802382
 H     44  19  17     0.977752524926    96.38107821   341.81457258
 O     16  15   1     1.799472144825   169.33026319   144.22393409
 H     47  16  15     0.962185013394   102.11899209   357.76110393
 H     47  16  15     0.968762096699   108.82454740   238.74254627
 O     14  13  10     2.188446937899   158.43461037    26.04922183
 H     50  14  13     0.963379468330    89.66844813   188.62396153
 H     50  14  13     0.937389993546    80.77976342   293.02795885
 O     52  50  14     1.828141132407   172.26780614   181.14551484
 H     53  52  50     0.994283661738   121.04119538   316.57860273
 H     53  52  50     0.962600644089   113.23021626    90.68419272
 O     27  26  11     1.941417008270   161.37772724   102.61443927
 H     56  27  26     1.023621023622   113.34214043   301.92596254
 H     56  27  26     0.930053761887   146.57580716   145.25379708
 O     23  12  10     2.812134420685   101.74852346    87.29931913
 H     59  23  12     0.949420876113   112.04023642   327.22626082
 H     59  23  12     1.014692071517     8.43287439   324.47571024
 O     29  20   5     2.966108561735   130.42964279   195.08941909
 H     62  29  20     0.973139250056    19.40910896    12.33104878
 H     62  29  20     0.929354614773    98.88381132   256.92985515
 O     13  10   7     2.796229604306   131.07816354    89.39289175
 H     65  13  10     0.968504001024   110.58094048   250.56179050
 H     65  13  10     0.958384056629     5.06439420   276.09461048
 O      3   1   2     2.090239220759   151.71129506   132.41173471
 H     68   3   1     1.019558728078    83.44993306    67.99234681
 H     68   3   1     1.002047903047   127.46680683   317.18199218
 O     56  27  26     2.789444389121    72.25871937    65.39276034
 H     71  56  27     0.905262392901   105.48058093   157.95515263
 H     71  56  27     0.954672718789     7.02763025   236.09673164
 O     60  59  23     2.544189458354   155.37916425   353.56000133
 H     74  60  59     0.951682720238    78.74914629    82.93008109
 H     74  60  59     0.941328847959    67.91101508   331.56286823
 O      8   7   4     2.493712092444   135.56009696   234.90475770
 H     77   8   7     0.974987179403   117.26203668   239.71616017
 H     77   8   7     0.927361849550    70.06186068   335.19721172
 O     21  20   5     1.931035991379   150.99380325   286.82754442
 H     80  21  20     0.938829057923   125.45095519    39.23248037
 H     80  21  20     0.951314879522   116.07643758   169.55934161
 O     25  23  12     2.455198566308   142.35769557   269.62512721
 H     83  25  23     0.984123975930   151.45950972   117.13590461
 H     83  25  23     0.956869897112    97.13987419   266.57685166
 O     30  29  20     2.024944443682   144.88791186   275.04472128
 H     86  30  29     0.970360757657   116.50176068   278.90048326
 H     86  30  29     0.988584847143   135.36924602    79.71757455
 O     29  20   5     2.712563363315    98.16208772    95.86717337
 H     89  29  20     1.000849639057   105.37483144   315.70470870
 H     89  29  20     0.997697348899     4.90656090   142.18836816
 O     18  17   2     2.065865436082   172.93030910    19.55155200
 H     92  18  17     0.992522040058   115.07575782   269.41337749
 H     92  18  17     0.963638936532    84.80944043    20.80884572
 O     55  53  52     2.017746267497   162.53053118   192.80228378
 H     95  55  53     0.983971544304   147.59823299   176.48529114
 H     95  55  53     0.982903861016    88.20853844   297.43168692
 O     42  41  22     2.596651690158   140.12219802     1.77470033
 H     98  42  41     0.960104161016   119.34855740   325.57612982
 H     98  42  41     0.965867485735    79.68931409   220.73112653
 O     17   2   1     3.051982961945   151.25452869   191.53485137
 H    101  17   2     0.965712172441   102.53742694   355.93190875
 H    101  17   2     0.964831591523     5.69803365    11.56612692
 O     57  56  27     1.950615287544   147.08619975    72.62087182
 H    104  57  56     0.952575456329    84.18988152   282.56091579
 H    104  57  56     0.975807358037   149.32571049   173.47425124
 Q     46  44  19     2.047559522944   160.86558217   309.21253845
 Q    107  46  44     1.574928569809    70.57626234   172.00728602
 Q    107  46  44     0.848763806957    68.29222277   147.01393395
 Q     77   8   7     2.195130975591   149.02937972    47.78965605
 Q    110  77   8     1.591383046284   171.64284963   106.37081377
 Q    110  77   8     0.848233458430   163.94945536   273.92124738
 Q     98  42  41     5.934509246770    93.59704680    95.28268053
 Q    113  98  42     1.539935063566    84.60902538   170.50121854
 Q    113  98  42     0.840119039184    83.42361678   195.26385820
 Q     33  32  14     6.181092136508   112.61072169   145.42516291
 Q    116  33  32     1.571432467528   111.65040819    93.29176316
 Q    117 116  33     0.849764673307    24.56353195   314.51469789
 Q     50  14  13     4.269402768538   163.34954281   114.69798808
 Q    119  50  14     1.617559890700   136.91321975    84.30205286
 Q    119  50  14     0.886171540956   144.89192466   121.29544547
 Q     85  83  25     2.784869835378   158.24693703    30.44214255
 Q    122  85  83     1.491978552125    68.15871717   359.49493484
 Q    123 122  85     0.804611707596    25.95307495   324.95030782
 Q    119  50  14     2.128403157299    54.60567748   282.69869741
 Q    125 119  50     1.501299437154    89.85117359     4.88671021
 Q    126 125 119     0.813203541556    25.48169007    27.10463045
 Q     66  65  13     4.920030487710    90.88741578   203.83078468
 Q    128  66  65     1.531665759884    50.05700627     4.51643767
 Q    128  66  65     0.848822714116    25.64959361    19.73038245
 Q    120 119  50     3.339386171140   105.00492251   307.22944606
 Q    131 120 119     1.567992346920    94.95871208    66.96905401
 Q    131 120 119     0.843148859929    85.47569671    89.49622051
 Q    113  98  42     2.550666579543    62.38842851    34.35736844
 Q    134 113  98     1.485765795810    70.18734979   145.81841121
 Q    135 134 113     0.820853214649    27.54011396    98.94136150
 Q    119  50  14     3.282224855186    98.90919479   343.98181348
 Q    137 119  50     1.470442110387    71.34488044   233.96641560
 Q    137 119  50     0.816210757096    80.98670297   208.26204523
 Q     62  29  20     1.995219286194   121.66972855   143.93741607
 Q    140  62  29     1.468672870315   138.89151717   317.86432043
 Q    141 140  62     0.822860863087    27.26957898   181.32946142
 Q     64  62  29     3.673377192721   132.68518095   285.17236732
 Q    143  64  62     1.520296023806   130.44711730   346.71546650
 Q    144 143  64     0.836361166004    26.07509234   160.74113098
 Q     46  44  19     2.323445717033    98.07724970   158.03088282
 Q    146  46  44     1.535610627731   115.93448443   179.25578385
 Q    147 146  46     0.823164625090    24.59230191    85.17389585
 Q     49  47  16     2.641117187858   164.86805485   115.68395175
 Q    149  49  47     1.526728528587    65.69433385   171.91255422
 Q    149  49  47     0.842496290793    44.45869213   189.78557122
 Q     65  13  10     1.963109777878   136.69897833   343.00336713
 Q    152  65  13     1.533786165018   119.40859301   333.12527807
 Q    153 152  65     0.834326075345    26.77240526   194.74578760
 Q    143  64  62     4.953665309647   105.84059128   163.76709657
 Q    155 143  64     1.606673582281    58.22710725   120.00702814
 Q    156 155 143     0.849941174435    23.32228688   224.37031668
 Q    129 128  66     3.451028832102   122.67920538   107.55380282
 Q    158 129 128     1.602810032412    79.11426017   200.49608903
 Q    158 129 128     0.862380426494    93.51376126   218.24818047
 Q     66  65  13     6.180396427415   150.56768327   255.38219383
 Q    161  66  65     1.556245481921    21.00126900   327.35110503
 Q    162 161  66     0.841724420461    22.67280041    10.01958538
 Q     82  80  21     2.501779366771   165.69629682   218.94003258
 Q    164  82  80     1.602841227321    77.03436515     5.71807363
 Q    164  82  80     0.864175908019    54.51519082     2.90757676
 Q     96  95  55     4.784077758565   124.09485599   300.57710854
 Q    167  96  95     1.571750616351   120.65955696   234.15702559
 Q    167  96  95     0.856212590424   119.13008459   262.31453162
 Q    154 153 152     2.165294437253   113.84404906   201.72240371
 Q    170 154 153     1.575848977536   113.43039541   148.62532094
 Q    171 170 154     0.859651092013    24.19289501   189.28531930
 Q     84  83  25     5.170483536382   117.41041165   102.43374952
 Q    173  84  83     1.510297983843    99.31517102   317.62261550
 Q    173  84  83     0.811972905952    74.35329355   312.32960947
 Q    122  85  83     3.429475178508    75.77489304   112.37510051
 Q    176 122  85     1.514793715329    18.26890464   195.29932444
 Q    176 122  85     0.817496177361    30.19861909   249.40931575
 Q    160 158 129     1.967816048313   115.16082528    65.04375168
 Q    179 160 158     1.524860649371   130.31535698   240.25510060
 Q    179 160 158     0.835583628370   151.94004654   217.20971478
 Q    175 173  84     3.323176191537    95.43764177   284.69656641
 Q    182 175 173     1.478952331889    38.06112632    63.00807518
 Q    182 175 173     0.817618492942    64.20614112    61.63220548
 Q    182 175 173     3.823349317026    87.69865080   175.53304803
 Q    185 182 175     1.572068700789    50.90638336   269.66462991
 Q    186 185 182     0.857321409974    23.87925380   106.59709116
 Q    152  65  13     3.552421709201    88.30892855    85.44779577
 Q    188 152  65     1.544538766105   167.51966501    36.53857361
 Q    189 188 152     0.842674314311    24.57990262    96.06686193
 Q    167  96  95     4.104777704091    95.08808247   126.31884721
 Q    191 167  96     1.639695093607    81.09044616   225.76000785
 Q    192 191 167     0.882779700718    23.37409522    28.46599215
 Q     41  22  20     1.930466264922   114.88591183    44.12152522
 Q    194  41  22     1.546964770122   139.42477165   149.47625622
 Q    195 194  41     0.827103379270    25.88810423   133.57566016
 Q     40  38  31     2.647640458975   122.41458815   195.08585700
 Q    197  40  38     1.502165104108    62.99042609   172.26296196
 Q    197  40  38     0.826438140456    44.46529036   196.21544051
 Q    145 144 143     2.233427858696   116.57967222   121.12027708
 Q    200 145 144     1.559230579485   151.93690245    28.07509765
 Q    200 145 144     0.855394645763   161.61979344   323.74120780
 Q    114 113  98     2.312336480705   152.76916083   169.23622541
 Q    203 114 113     1.472446943017    65.60249421   191.74503580
 Q    203 114 113     0.823528991597    50.70513515   164.68667036
 Q    178 176 122     3.167491120745   109.38353312   165.79484228
 Q    206 178 176     1.446029045351    26.03513771    87.29753981
 Q    206 178 176     0.817129120764    53.76802555    80.25192019
 Q     78  77   8     2.539862200987   156.90681797   127.51113036
 Q    209  78  77     1.498966310495    70.57116915     8.45169012
 Q    209  78  77     0.847407812095    60.13054062    36.94277154
 Q     37  35  12     2.484894363952   159.16869084     6.93344312
 Q    212  37  35     1.518584867566    59.46664773   244.70189142
 Q    213 212  37     0.836779540859    27.05164680   309.16347586
 Q    208 206 178     5.114029722244   101.02015673   131.66553605
 Q    215 208 206     1.509966887054    89.54293572   321.86190404
 Q    216 215 208     0.829517932296    26.26789901   180.70669380
 Q    190 189 188     4.138864578601   106.18218492   179.90074276
 Q    218 190 189     1.534861557275    42.08336873    86.70986008
 Q    218 190 189     0.838749068554    66.46120893    80.95499874
 Q    161  66  65     2.077570696751    76.82829225   205.08579825
 Q    221 161  66     1.547417202955   103.95505647   209.33124786
 Q    221 161  66     0.843208159353   115.00169425   186.11648950
 Q    107  46  44     4.897397267937   164.68475480   187.56516445
 Q    224 107  46     1.531306631606    57.17450779   121.95359976
 Q    224 107  46     0.836480723030    33.57034669   112.76377717
 Q     45  44  19     2.715750356715   159.31777052   275.75250411
 Q    227  45  44     1.458389522727    55.44593373   175.65732308
 Q    228 227  45     0.796806124474    26.53995041     5.75361343
 Q    141 140  62     4.883728084159   140.02325020   299.04415986
 Q    230 141 140     1.556598856482    31.13131539   309.61789227
 Q    230 141 140     0.855862138431    19.81988088   253.17170815
 Q    132 131 120     2.494914828206   127.38969932   201.14176228
 Q    233 132 131     1.508442905781    75.61145220   182.99225332
 Q    234 233 132     0.824924238946    25.82248980   312.85979025
 Q     72  71  56     3.321596001924   117.61952000   212.27952928
 Q    236  72  71     1.619907404761   128.62186924    57.13771505
 Q    236  72  71     0.862670273048   106.53066785    56.55346225
 Q    206 178 176     2.402519510847   156.69924803   257.98039794
 Q    239 206 178     1.457566465037    93.03159362   230.56708502
 Q    239 206 178     0.806039701255    73.87619633   250.89696168
 Q    101  17   2     4.499622206364   146.69809630   186.27463873
 Q    242 101  17     1.604400199451    48.39588870   320.15788269
 Q    242 101  17     0.862902080192    66.43137446   334.72820757
 Q    179 160 158     3.622499137336   105.51764010    12.86162695
 Q    245 179 160     1.513241553751    76.40518683    89.80602554
 Q    245 179 160     0.847466813510   102.31734194    82.49755672
 Q    147 146  46     2.912902332726   162.28590781   312.94069763
 Q    248 147 146     1.519901312586    70.46390477   296.62396306
 Q    248 147 146     0.818413098624    58.50322270   320.67796492
 Q    158 129 128     2.364170044646   102.48207816    45.76506936
 Q    251 158 129     1.611614097729    91.52801654    46.04085481
 Q    252 251 158     0.838689453850    22.85796788   353.89711268
 Q    216 215 208     2.223443275643    79.10095577   341.06883038
 Q    254 216 215     1.607793519081   138.85206989    50.41616331
 Q    254 216 215     0.851410594249   125.25843949    25.33613041
 Q    163 162 161     2.023388247470   108.98624484   127.89626102
 Q    257 163 162     1.476109752017   160.34953113    12.65871259
 Q    258 257 163     0.796555082841    26.85450962   263.46091802
 Q    172 171 170     1.985497418785   126.16812368   158.48897232
 Q    260 172 171     1.609285555767   148.75200356   160.08633719
 Q    261 260 172     0.850588031893    25.19632189   176.49317454
 Q    107  46  44     2.151766715980   126.76394834   336.81660021
 Q    263 107  46     1.508674915282    72.56080401   217.24302110
 Q    264 263 107     0.829578206078    27.07568524    60.19065398
 Q     59  23  12     1.818625854870    92.04278132    97.55882860
 Q    266  59  23     1.455197581087   128.00210362   117.02346186
 Q    266  59  23     0.793851371480   152.23524628   138.78374951
 Q    113  98  42     2.478083937239     2.17677115    97.68444131
 Q    269 113 115     1.519374871452    76.56500249   240.94430862
 Q    270 269 113     0.838272032219    25.52895658   243.98074202
 Q    234 233 132     2.305515126821   129.01035881    93.67941594
 Q    272 234 233     1.576419994798   112.44800572   350.75702885
 Q    273 272 234     0.854283325367    25.98197296   270.90836675
 Q    155 143  64     3.254934715167    54.36357693   358.80524563
 Q    275 155 143     1.628035626146    41.65198895    52.57108659
 Q    276 275 155     0.873670418407    22.99951834   157.69054509
 Q    174 173  84     5.211084340135   160.34439871    81.14866545
 Q    278 174 173     1.512415286884    94.90511913   277.13119183
 Q    279 278 174     0.810308583195    24.08847456    44.87262565
 Q    265 264 263     2.191483515795    99.68353871   185.90336030
 Q    281 265 264     1.546932448428   111.31905516   223.99198745
 Q    282 281 265     0.850470458041    25.04704849   174.34015325
 Q    131 120 119     2.332102056086    83.32449764   274.20188630
 Q    284 131 120     1.554187890829    67.34156371   109.86027258
 Q    284 131 120     0.857263086806    58.60387747   137.80659955
 Q     98  42  41     2.070507184243   123.98795757   113.39922226
 Q    287  98  42     1.615827961139   148.94269899   102.74758471
 Q    288 287  98     0.855686858611    22.85419883   187.07730373
 Q    212  37  35     2.571536505671   101.45644473   138.18620458
 Q    290 212  37     1.580411338861   134.98918717    66.54775376
 Q    290 212  37     0.867698104181   119.59583437    91.12861307
 Q    248 147 146     2.328282628892    72.54344162   163.98608623
 Q    293 248 147     1.588363938145    84.32335990   193.77407014
 Q    294 293 248     0.841605608346    22.71407637   358.59815535
 Q    148 147 146     2.229932734412   100.36949599   178.58173162
 Q    296 148 147     1.541719818904   152.52590863    50.50873524
 Q    297 296 148     0.837317144217    25.34024480    93.20136964
 Q    122  85  83     3.429883379942   163.37513279   338.25144361
 Q    299 122  85     1.484486443185   123.95121462    86.10609323
 Q    300 299 122     0.839166252896    29.34354696    52.59074329
 Q    280 279 278     4.202118513322   115.34730353   133.24038788
 Q    302 280 279     1.518979920868     2.36430763   150.35153182
 Q    303 302 280     0.830120473184    24.00253106   118.67397469
 Q     88  86  30     2.590193042999   170.88627782    92.34917615
 Q    305  88  86     1.536522046702    66.08611758   321.54327389
 Q    305  88  86     0.824681756801    42.54710695   323.13112995
 Q    279 278 174     2.263757937590   144.67844098   237.39776743
 Q    308 279 278     1.642284993538    74.06967870   119.87472019
 Q    308 279 278     0.854517407664    71.40317034    97.20173813
 Q     96  95  55     2.545584412272   113.48055211   274.13196976
 Q    311  96  95     1.495259174859    63.53979787   255.73397281
 Q    312 311  96     0.806039701255    25.66846539   288.61829183
 Q    122  85  83     3.991115132391   116.50592756   195.28028732
 Q    314 122  85     1.477870089013    62.28026018    75.27860246
 Q    314 122  85     0.817067928633    57.54458222   107.39116837
 Q    181 179 160     2.000249984377    97.60864014   155.00065436
 Q    317 181 179     1.586883738653   154.86920815   160.47021716
 Q    318 317 181     0.834745470188    23.23589106   133.57530304
 Q    167  96  95     3.255779476562    98.70251658    10.72077042
 Q    320 167  96     1.540324641107    73.51459426   109.88889303
 Q    320 167  96     0.821522975942    55.81820800    91.54035211
 Q    290 212  37     2.892403844556   112.04076032   284.67325811
 Q    323 290 212     1.497931907665    60.74715233     4.57155498
 Q    324 323 290     0.836181798415    27.67971541   359.85546315
 Q    101  17   2     3.186424328303   116.56628164   239.97231441
 Q    326 101  17     1.466833323865    20.37932292   129.64447295
 Q    327 326 101     0.814984662432    26.26771468   196.09365891
 Q    133 131 120     1.918254414826   109.55673651   121.99426719
 Q    329 133 131     1.620802270482   154.91677347   221.11453636
 Q    329 133 131     0.864233764672   177.46666146   204.02499131
 Q    325 324 323     2.043061428347    87.53082001   258.01882663
 Q    332 325 324     1.554445238662   164.11158624   258.86462560
 Q    332 325 324     0.836660026534   154.04961859   321.48007262
 Q     72  71  56     2.528675542651   167.37872497    42.82500280
 Q    335  72  71     1.513406752991    76.66585506   350.95335648
 Q    335  72  71     0.820060973343    63.08449019   329.76699582
 Q     89  29  20     2.032486162315    89.01475354   230.48334601
 Q    338  89  29     1.568470592648   110.36719392   244.16231215
 Q    338  89  29     0.853580693315   133.96068943   237.39086959
 Q    195 194  41     2.658777914757   152.33731358   146.33184226
 Q    341 195 194     1.561089363233   101.60011283    33.30534563
 Q    341 195 194     0.853053339481   116.13047026    13.22422613
 Q    232 230 141     2.045996089928   139.51311451   317.40150814
 Q    344 232 230     1.610000000000   135.06774195   250.37918013
 Q    345 344 232     0.870114934937    23.00224865   205.99851198
 Q    149  49  47     2.728864232607   159.64735733   338.91142704
 Q    347 149  49     1.644536408840    54.86504671   103.75307792
 Q    348 347 149     0.880965379569    22.33384816   339.82375384
 Q    130 128  66     1.882179587606    86.65209298    18.28077090
 Q    350 130 128     1.570159227594   115.60747354    30.78512896
 Q    350 130 128     0.847643793111   136.58483416    16.35475367
 Q    175 173  84     2.081730049742   136.20992415    21.10137535
 Q    353 175 173     1.540551849176   135.81174593   340.71051833
 Q    353 175 173     0.825166649835   158.45932828   352.77864140
 Q    164  82  80     2.282038562339   146.80515368   166.42739575
 Q    356 164  82     1.478208375027    83.37299714   237.16692113
 Q    357 356 164     0.825772365728    26.51197128   349.32467194
 Q    143  64  62     2.382666573400    43.90826351   250.88373217
 Q    359 143  64     1.647695360193    62.01326329   281.93103001
 Q    359 143  64     0.883459110542    48.03706384   301.56586254
 Q    227  45  44     4.412946861226   127.81354650   331.60816939
 Q    362 227  45     1.536424420530    92.01924394    35.09086956
 Q    362 227  45     0.841961994392    66.31095365    26.70356125
 Q    292 290 212     3.467419789988   123.13768645    41.26921692
 Q    365 292 290     1.613102600581    30.41216491   318.78882615
 Q    366 365 292     0.872983390449    22.67141112   205.01830642
 Q    184 182 175     2.761611848179   125.30402071   134.39100677
 Q    368 184 182     1.540389561118   131.74579945   119.75334865
 Q    368 184 182     0.837914076741   137.30410573   151.92136637
 Q    302 280 279     2.722553948042   109.97612792    33.47027056
 Q    371 302 280     1.516937704720    67.31008463   290.73835239
 Q    371 302 280     0.836361166004    46.48993238   271.67385782
 Q    185 182 175     2.503197954617   111.63108398   122.88668551
 Q    374 185 182     1.582213639178    59.57977474   136.55204357
 Q    374 185 182     0.874585616163    38.42988254   155.18340147
 Q     37  35  12     3.198124450361   103.27367961   187.13020855
 Q    377  37  35     1.575499920660    71.73229250   184.42757130
 Q    377  37  35     0.845340168216    94.09376261   180.48702925
 Q    128  66  65     2.437744859496   116.38156902   108.26324457
 Q    380 128  66     1.561345573536    63.06521982   303.88721047
 Q    381 380 128     0.847230783199    25.11067294   202.67810841
 Q    346 345 344     1.999349894341    99.05524309   240.87252893
 Q    383 346 345     1.505622794726   139.67248907   265.58085581
 Q    384 383 346     0.823771813065    25.19431425   198.97980313
 Q    144 143  64     2.372256309929    97.58738847   309.78072835
 Q    386 144 143     1.527416118810    76.15615497   150.34835793
 Q    387 386 144     0.848881617188    26.12795804    44.01757189
 Q    243 242 101     4.197308661512   128.84202076   205.17668674
 Q    389 243 242     1.573944090494    74.70838198   191.01111752
 Q    389 243 242     0.851997652579    93.77748966   205.93027272
 Q    187 186 185     2.025660386146   113.86442704   145.92386743
 Q    392 187 186     1.545606677004   131.03060091    81.33466773
 Q    392 187 186     0.851704173995   152.66390542   102.88436166
 Q    140  62  29     3.651753003696    87.69214693   186.21209929
 Q    395 140  62     1.554895494881    69.94654252    53.45424883
 Q    395 140  62     0.835404093837    68.09939027    76.73631072
 Q    239 206 178     2.682480195640   107.59639458   124.00151907
 Q    398 239 206     1.624222891108    69.68849940   305.22223511
 Q    398 239 206     0.873727646352    50.03311771   292.99470282
 Q    224 107  46     2.286503881475    72.57069013   254.18588404
 Q    401 224 107     1.551966494484   118.38734804    46.69189844
 Q    402 401 224     0.813941029805    24.46404045   174.04180196
 Q    320 167  96     2.313222859994    94.76941276   266.43172018
 Q    404 320 167     1.524007873995    68.70340044   119.52351141
 Q    405 404 320     0.825651258099    25.11892101    66.76769966
 Q    118 117 116     1.894043294120   115.87117092   155.51991066
 Q    407 118 117     1.543146136955   149.48234203   174.48111167
 Q    408 407 118     0.806597793203    23.13519927   142.97732007
 Q    102 101  17     2.340106835168   147.19667897    65.05313640
 Q    410 102 101     1.523417211403    81.98614599   192.81046071
 Q    410 102 101     0.834565755348    58.74142666   184.03796260
 Q    263 107  46     2.292356865761   128.23589857    63.32380456
 Q     92  18  17     1.630889327943   113.00830459   145.24339235
 Q    413 263 107     0.864060183089    51.21616838    60.09722559
 Q    243 242 101     2.160601768027   128.28851475   288.85673510
 Q    416 243 242     1.591288785859    84.79176069   112.76463456
 Q    416 243 242     0.852877482409    75.02038337   133.31496680
 Q    165 164  82     2.634027334710   125.52357698   133.14865830
 Q    419 165 164     1.429055632227    65.40087613   128.70007431
 Q    419 165 164     0.818413098624    39.83345717   147.54991523
 Q     74  60  59     3.243501194697   133.89317398   209.82418829
 Q    422  74  60     1.583477186448    21.03976403   203.61281733
 Q    422  74  60     0.858428797280    42.19182669   225.59177585
 Q    204 203 114     2.612450956477   142.77517438   118.86877066
 Q    425 204 203     1.652967029314    67.42587656   208.38857713
 Q    426 425 204     0.879374777896    20.50288484   318.62299840
 Q    167  96  95     2.234323163734    68.10538390   121.87918390
 Q    428 167  96     1.570063692976    94.68946727    12.18889488
 Q    429 428 167     0.841427358719    23.40443662   316.46229636
 Q    312 311  96     2.121768130593   131.32123355    35.32160912
 Q    431 312 311     1.565375354348    80.33525336    91.54951103
 Q    431 312 311     0.857554662981    74.33160200   116.21249454
 Q    283 282 281     2.247176005568   108.06053565   199.55855083
 Q    434 283 282     1.517267280343   157.31066744   155.82180304
 Q    434 283 282     0.832526275862   144.14950688   111.07677795
 Q     71  56  27     2.320948082142    88.43159775    56.01244556
 Q    437  71  56     1.556566734837    99.42171155   151.52954790
 Q    438 437  71     0.836361166004    24.66238973   159.03896640
 Q    295 294 293     2.314865006863    79.88954587   116.20949112
 Q    440 295 294     1.405062276200   130.22837010   175.34515436
 Q    440 295 294     0.796178371975   145.16649699   213.43196584
 Q    227  45  44     2.858566074101   133.76307067    43.42750183
 Q    443 227  45     1.574229970494    66.82707193   286.11294988
 Q    443 227  45     0.846167832052    52.66368906   309.52649992
 Q    305  88  86     2.151604052794    77.29386909   147.38599164
 Q    446 305  88     1.511489331752    69.46272960   140.61181978
 Q    447 446 305     0.841961994392    27.35580326    70.34844079
 Q    138 137 119     2.342605387170   110.47075005    87.42562936
 Q    449 138 137     1.509602596712    97.04931338   218.77508144
 Q    449 138 137     0.814923309275    71.33688489   219.83661994
 Q    186 185 182     2.102427168774   110.60939102   266.03656330
 Q    452 186 185     1.564928113365    84.43433194   205.50712424
 Q    452 186 185     0.836181798415    70.63949054   184.14486755
 Q    285 284 131     3.343800233268    96.70748829   150.31960377
 Q    455 285 284     1.576388277043    90.84895767    70.99144916
 Q    456 455 285     0.860464990572    25.33179923    74.01049932
 Q    142 141 140     2.115608659464   117.89268791   197.02036783
 Q    458 142 141     1.591414465185   144.78312253   208.32643634
 Q    459 458 142     0.859767410408    23.02970637   201.42659646
 Q    371 302 280     2.033937068840   144.08044742   302.52278625
 Q    461 371 302     1.476651617681    75.63386018   101.97160025
 Q    461 371 302     0.816394512475    82.78313913   128.87118721
 Q    233 132 131     3.051507824011   124.95699618   315.79003647
 Q    464 233 132     1.446996890114    54.75154881   294.48971062
 Q    464 233 132     0.802122185206    27.64264631   284.65725211
 Q    159 158 129     2.363154671197   160.81826640   313.96627130
 Q    467 159 158     1.540259718359    65.17488639   270.57931755
 Q    468 467 159     0.816026960339    24.57950513   293.76465082
 Q    453 452 186     2.178118454079   127.97135852    71.44656455
 Q    470 453 452     1.558364527317    67.98958798    84.67668771
 Q    471 470 453     0.844926032266    24.25207610    56.61438244
 Q    424 422  74     2.061188977265    95.28247033   193.72487396
 Q    473 424 422     1.535610627731   125.87371943   332.71917233
 Q    474 473 424     0.833606621855    25.11205353   205.77050768
 Q    316 314 122     1.825732729618    97.98405356    20.43084179
 Q    476 316 314     1.596809318610   143.38050551    86.70859523
 Q    476 316 314     0.853756405540   164.50816248    70.96766515
 Q    315 314 122     2.187555713576   126.20916448   232.00336799
 Q    479 315 314     1.532481647525    80.37700960   116.28138928
 Q    479 315 314     0.836480723030    59.62776651   130.20694955
 Q    340 338  89     2.216122740283    93.06063948   112.20306551
 Q    482 340 338     1.595775673458   118.51768450    91.04408417
 Q    482 340 338     0.852877482409   139.95822545    99.27045472
 Q    133 131 120     2.214633152466   101.04091919    37.21860641
 Q    485 133 131     1.486405059195   158.14249119   249.11701868
 Q    485 133 131     0.813941029805   159.89137628   328.29558397
 Q    287  98  42     2.628649843551    86.80544331    53.37800505
 Q    488 287  98     1.516377261766   136.05576686    48.65274417
 Q    489 488 287     0.828371897157    25.49568922    54.50721212
 Q    137 119  50     2.209208002882   109.13516248     1.85833028
 Q    491 137 119     1.565918260957    80.64727444   144.64715285
 Q    491 137 119     0.832466215531    74.27925025   121.59917216
 Q    410 102 101     2.547331937538   114.90204898    38.58977952
 Q    494 410 102     1.550516043129    82.67022870   313.83473319
 Q    494 410 102     0.843623138611    59.86118208   318.65254630
 Q    267 266  59     1.928989372703    97.42187889   214.36286991
 Q    497 267 266     1.588647223269   127.64532604   247.21348659
 Q    498 497 267     0.843919427434    22.31347202   189.95274021
 Q    446 305  88     2.463879055473   149.43728324     0.16758503
 Q    500 446 305     1.612637591029    66.09316856    40.84673394
 Q    500 446 305     0.870517087713    44.57672039    29.86359610
 Q    352 350 130     3.159968354272   104.24937366   262.52549964
 Q    503 352 350     1.489731519436    29.81737731   232.86754161
 Q    503 352 350     0.812588456723    55.08720495   231.23995905
 Q    491 137 119     2.220292773487    98.92402388    23.58281284
 Q    506 491 137     1.576229678695   140.72580605   167.53419136
 Q    507 506 491     0.842258867570    23.95932244     8.71731393
 Q    370 368 184     2.241472730149   122.32165577    24.06429847
 Q    509 370 368     1.508442905781   116.78524546   124.79829797
 Q    510 509 370     0.817924201867    25.91776549   218.86313172
 Q    311  96  95     1.928963452220   114.95882015     7.98077302
 Q    512 311  96     1.575468184382    79.46198444   167.03488654
 Q    512 311  96     0.828975271043    85.94773700   189.36730748
 Q    288 287  98     2.426643772786   138.38799828    27.06518020
 Q    515 288 287     1.569267344973    59.09460298   290.16108358
 Q    515 288 287     0.839404550857    48.75542884   262.11971207
 Q    240 239 206     2.128050751275   159.38706503   183.91685446
 Q    518 240 239     1.543826415113    68.46590975    43.21812121
 Q    519 518 240     0.852173691216    25.33243445    67.17087334
 Q    348 347 149     2.176074447256   133.91708682   144.56176488
 Q    521 348 347     1.642345883181    79.28283185   114.44839830
 Q    521 348 347     0.878293800502    63.09354591   130.20019155
 Q    293 248 147     2.210090495885   162.39087669     2.37846502
 Q    524 293 248     1.650484777270    97.39825189    44.41758242
 Q    524 293 248     0.877553417178    78.61057680    53.99268773
 Q    347 149  49     2.395767100534   165.36129647   268.86654292
 Q    527 347 349     1.487346630749    74.39418551   183.17531369
 Q    527 347 349     0.830963296422    57.62116710   207.62479555
 Q    399 398 239     2.296954505427   143.48446209   111.32429881
 Q    530 399 398     1.609005904278    68.46867369   148.63411415
 Q    531 530 399     0.872066511225    25.14405721   331.73178219
 Q     65  13  10     1.745737666432    84.68945557    37.96471757
 Q    533  65  13     1.614868415692   167.06499969   327.44143786
 Q    534 533  65     0.866487160897    22.85580795   141.49718883
 Q    319 318 317     2.007485989988   107.47473829   264.32173269
 Q    536 319 318     1.611552046941   149.34280946   297.95333780
 Q    537 536 319     0.861916469271    22.54201672   137.29011109
 Q    429 428 167     2.415305363717   117.88332222   136.40696007
 Q    539 429 428     1.462087548678    93.26455723   159.55537481
 Q    540 539 429     0.809135340966    27.23212092   356.47505902
 Q    439 438 437     2.083482661315   124.28929673   170.90583485
 Q    542 439 438     1.524860649371   157.84251689   101.37400319
 Q    543 542 439     0.834505841801    25.76482910   209.61912202
 Q     43  41  22     2.424726788733   148.55948461   259.27599733
 Q    545  43  41     1.447135100811    74.90991323   145.33406879
 Q    546 545  43     0.813080561814    27.44618315    19.85889237
 Q    190 189 188     2.102974084481   117.68696686   256.50214228
 Q    548 190 189     1.437532608326   124.37822155   317.85585118
 Q    549 548 190     0.797119815335    27.42551973   195.33261392
 Q    505 503 352     1.997273141060    94.70414400    99.98598284
 Q    551 505 503     1.624961538006   141.27796276   283.67282859
 Q    552 551 505     0.858545281275    19.49778890   238.65992748
 Q     89  29  20     1.777892010219   120.40797477    80.78340298
 Q    554  89  29     1.518617792600   147.43272205   225.85099058
 Q    554  89  29     0.829819257429   170.40732087   252.62427790
 Q     62  29  20     2.110473880435   106.77410513   358.11206793
 Q    557  62  29     1.529084693534   127.87400198   237.55191639
 Q    558 557  62     0.841130192063    26.55268180   236.23063866
 Q    160 158 129     2.121532464988   121.84417253   187.25828791
 Q    560 160 158     1.454166427889   155.26431693   305.73550059
 Q    560 160 158     0.804114419719   149.26257936     8.75207515
 Q    457 456 455     2.322606294661   111.29491183   150.27541906
 Q    563 457 456     1.498332406377   142.72509588    90.55283347
 Q    564 563 457     0.826256618733    26.03306546   223.26717325
 Q    198 197  40     2.513921239816    72.70292556   202.26553256
 Q    566 198 197     1.524401521909    64.01724923   177.45310574
 Q    566 198 197     0.842911620515    59.22284151   148.91931952
 Q    270 269 113     2.486483460633   137.34174216     1.38960264
 Q    569 270 269     1.520296023806    74.50490865   156.35498273
 Q    570 569 270     0.836002392341    25.90123343   349.17681103
 Q    347 149  49     1.917524445737    78.12570465   187.50702687
 Q    572 347 149     1.557594298911   146.46568456   116.50064560
 Q    572 347 149     0.844570896965   171.67002882   132.25781785
 Q    351 350 130     2.101927686672   138.99962477   329.24275931
 Q    575 351 350     1.522399421965    71.28398980   125.27494885
 Q    575 351 350     0.834565755348    60.59781904    97.87513584
 Q    553 552 551     2.112486686349   123.36262478   205.76206046
 Q    578 553 552     1.532514273996   163.03294140   274.95056051
 Q    579 578 553     0.827163828996    25.12508863   186.81824373
 Q    345 344 232     2.221823575354   140.25371333    72.01291743
 Q    581 345 344     1.544215010936    68.91144538   144.21712994
 Q    582 581 345     0.842080756222    24.25141467    55.81333127
 Q    445 443 227     1.951563475780    99.76213381    93.41497096
 Q    584 445 443     1.612885612807   149.82050922   306.86476120
 Q    584 445 443     0.867409937688   166.26520959   355.85125225
 Q    244 242 101     1.996071141017   114.40230750    75.17906055
 Q    587 244 242     1.555442059352   152.31801997   104.31045111
 Q    588 587 244     0.854517407664    24.86923166   188.72828465
 Q    310 308 279     2.149860460588   112.35069719   256.65606034
 Q    590 310 308     1.603807968555   124.21119412   213.83541085
 Q    590 310 308     0.848587060943   143.50996676   232.60540403
 Q    481 479 315     2.092343184088   138.75131106    76.70813088
 Q    593 481 479     1.482194319244   127.70925069   184.58976590
 Q    593 481 479     0.821279489577   154.86637161   186.37675224
 Q    450 449 138     2.889878890196   118.20841770   290.82404234
 Q    596 450 449     1.583003474412    58.92309288   179.00163089
 Q    597 596 450     0.846522297403    22.92552449   144.95164871
 Q    364 362 227     2.079254674156   101.16873897   287.53423895
 Q    599 364 362     1.563521665984   138.55522356   196.23217703
 Q    600 599 364     0.845931439302    22.98772361   186.90869435
 Q    280 279 278     2.179655936151    98.31111238   253.61706520
 Q    602 280 279     1.626068879230   150.61589057   343.33833995
 Q    603 602 280     0.868677155219    22.00800912   154.64641492

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.062227228807     0.00000000     0.00000000
 H      1   2   0     2.042390967566   105.46507033     0.00000000
 C      1   2   3     3.023798020814   109.78950860   243.35554271
 H      4   1   2     2.081359839901   104.75981252    84.64980170
 H      4   1   2     2.014221137025   108.71352619   207.36143086
 C      4   1   2     2.840189855454   112.39877545   325.80492103
 H      7   4   1     2.075173996597   103.66458831   161.52291974
 H      7   4   1     2.013600517341   112.57894751    47.41994005
 C      7   4   1     2.812773400053   118.11166622   283.16110850
 H     10   7   4     2.141402434924   109.76946265    70.30466020
 H     10   7   4     2.123399748936   111.99507345   315.18208418
 O     10   7   4     2.744335218650   113.35170200   195.81863727
 H     13  10   7     1.746131489469   104.57578146   296.31754468
 O      1   2   3     2.787650308864   107.79947157   120.10539115
 H     15   1   2     1.845847497518   105.84418561   175.13062745
 O      2   1   3     5.376727487753   143.87242166   284.24579449
 H     17   2   1     1.887551697847   120.52790290   331.18112854
 H     17   2   1     1.847491216314    92.72611191    79.05592853
 O      5   4   1     4.999352543803   160.65429561   309.62253930
 H     20   5   4     1.899997228475   140.33564947   265.15807412
 H     20   5   4     1.786665855567   107.23492623    48.00982838
 O     12  10   7     5.154035330030   131.03980171   109.34365202
 H     23  12  10     1.783665239014    81.37866563   340.79808930
 H     23  12  10     1.834008176860   150.24100312   225.33234486
 O     11  10   7     4.393521822054   162.14513779   208.52678850
 H     26  11  10     1.841683307518   126.20249770    68.89838218
 H     26  11  10     1.742343892154    57.99522431   167.26023015
 O     20   5   4     5.090453609700    63.85969817   194.12669023
 H     29  20   5     1.853377265969    95.45820225   295.64070123
 H     29  20   5     1.886984041567     8.75525508   163.77764207
 O     14  13  10     5.505333668060   135.27221606   193.52420884
 H     32  14  13     1.835467948530    69.22877040     2.72536675
 H     32  14  13     1.898587072251   165.50570326   284.18119803
 O     12  10   7     5.881300141322   154.64400459   318.57974785
 H     35  12  10     1.759070124313    52.07308390   139.37676162
 H     35  12  10     1.901312430669   153.04287087   190.53943239
 O     31  29  30     6.010784850622    93.76029609    72.20544549
 H     38  31  29     1.782864221688    37.21602933   289.89674478
 H     38  31  29     1.846524500108    63.98115111   123.48088958
 O     22  20   5     3.841725389061   145.75671137   234.97878999
 H     41  22  20     1.832157463089   107.53970075   172.51093619
 H     41  22  20     1.916186027063    86.65443996   290.67575030
 O     19  17   2     4.417030197182   165.01095823   270.14820361
 H     44  19  17     1.850581314591   121.32151704   233.99802382
 H     44  19  17     1.847684498861    96.38107821   341.81457258
 O     16  15   1     3.400509539339   169.33026319   144.22393409
 H     47  16  15     1.818266165478   102.11899209   357.76110393
 H     47  16  15     1.830695051684   108.82454740   238.74254627
 O     14  13  10     4.135565371248   158.43461037    26.04922183
 H     50  14  13     1.820523358187    89.66844813   188.62396153
 H     50  14  13     1.771410368480    80.77976342   293.02795885
 O     52  50  14     3.454686074407   172.26780614   181.14551484
 H     53  52  50     1.878923820118   121.04119538   316.57860273
 H     53  52  50     1.819051593664   113.23021626    90.68419272
 O     27  26  11     3.668746457367   161.37772724   102.61443927
 H     56  27  26     1.934363399569   113.34214043   301.92596254
 H     56  27  26     1.757546899789   146.57580716   145.25379708
 O     23  12  10     5.314163906867   101.74852346    87.29931913
 H     59  23  12     1.794145441682   112.04023642   327.22626082
 H     59  23  12     1.917490125429     8.43287439   324.47571024
 O     29  20   5     5.605132865159   130.42964279   195.08941909
 H     62  29  20     1.838966672776    19.40910896    12.33104878
 H     62  29  20     1.756225703217    98.88381132   256.92985515
 O     13  10   7     5.284108159702   131.07816354    89.39289175
 H     65  13  10     1.830207321543   110.58094048   250.56179050
 H     65  13  10     1.811083398145     5.06439420   276.09461048
 O      3   1   2     3.949979681616   151.71129506   132.41173471
 H     68   3   1     1.926686773516    83.44993306    67.99234681
 H     68   3   1     1.893596109828   127.46680683   317.18199218
 O     56  27  26     5.271285961242    72.25871937    65.39276034
 H     71  56  27     1.710698001920   105.48058093   157.95515263
 H     71  56  27     1.804069986037     7.02763025   236.09673164
 O     60  59  23     4.807821309099   155.37916425   353.56000133
 H     74  60  59     1.798419707635    78.74914629    82.93008109
 H     74  60  59     1.778853724602    67.91101508   331.56286823
 O      8   7   4     4.712432911566   135.56009696   234.90475770
 H     77   8   7     1.842458753156   117.26203668   239.71616017
 H     77   8   7     1.752459922695    70.06186068   335.19721172
 O     21  20   5     3.649129178451   150.99380325   286.82754442
 H     80  21  20     1.774129806041   125.45095519    39.23248037
 H     80  21  20     1.797724589421   116.07643758   169.55934161
 O     25  23  12     4.639652894718   142.35769557   269.62512721
 H     83  25  23     1.859724796333   151.45950972   117.13590461
 H     83  25  23     1.808222051336    97.13987419   266.57685166
 O     30  29  20     3.826590434965   144.88791186   275.04472128
 H     86  30  29     1.833716083075   116.50176068   278.90048326
 H     86  30  29     1.868154621244   135.36924602    79.71757455
 O     29  20   5     5.126001877574    98.16208772    95.86717337
 H     89  29  20     1.891331719051   105.37483144   315.70470870
 H     89  29  20     1.885374753958     4.90656090   142.18836816
 O     18  17   2     3.903919903730   172.93030910    19.55155200
 H     92  18  17     1.875594837590   115.07575782   269.41337749
 H     92  18  17     1.821013682028    84.80944043    20.80884572
 O     55  53  52     3.812987853312   162.53053118   192.80228378
 H     95  55  53     1.859436742306   147.59823299   176.48529114
 H     95  55  53     1.857419113294    88.20853844   297.43168692
 O     42  41  22     4.906960559582   140.12219802     1.77470033
 H     98  42  41     1.814333924358   119.34855740   325.57612982
 H     98  42  41     1.825225029698    79.68931409   220.73112653
 O     17   2   1     5.767411963469   151.25452869   191.53485137
 H    101  17   2     1.824931530107   102.53742694   355.93190875
 H    101  17   2     1.823267473333     5.69803365    11.56612692
 O     57  56  27     3.686128686098   147.08619975    72.62087182
 H    104  57  56     1.800106734356    84.18988152   282.56091579
 H    104  57  56     1.844008666156   149.32571049   173.47425124
 Q     46  44  19     3.869326741267   160.86558217   309.21253845
 Q    107  46  44     2.976183677427    70.57626234   172.00728602
 Q    107  46  44     1.603931147533    68.29222277   147.01393395
 Q     77   8   7     4.148196371955   149.02937972    47.78965605
 Q    110  77   8     3.007278131642   171.64284963   106.37081377
 Q    110  77   8     1.602928934061   163.94945536   273.92124738
 Q     98  42  41    11.214597215619    93.59704680    95.28268053
 Q    113  98  42     2.910055534162    84.60902538   170.50121854
 Q    113  98  42     1.587594903951    83.42361678   195.26385820
 Q     33  32  14    11.680571346534   112.61072169   145.42516291
 Q    116  33  32     2.969577001579   111.65040819    93.29176316
 Q    117 116  33     1.605822510831    24.56353195   314.51469789
 Q     50  14  13     8.068001987942   163.34954281   114.69798808
 Q    119  50  14     3.056745198638   136.91321975    84.30205286
 Q    119  50  14     1.674621520081   144.89192466   121.29544547
 Q     85  83  25     5.262641307483   158.24693703    30.44214255
 Q    122  85  83     2.819430861200    68.15871717   359.49493484
 Q    123 122  85     1.520495771503    25.95307495   324.95030782
 Q    119  50  14     4.022099069868    54.60567748   282.69869741
 Q    125 119  50     2.837044781232    89.85117359     4.88671021
 Q    126 125 119     1.536731984677    25.48169007    27.10463045
 Q     66  65  13     9.297510192316    90.88741578   203.83078468
 Q    128  66  65     2.894428814885    50.05700627     4.51643767
 Q    128  66  65     1.604042465932    25.64959361    19.73038245
 Q    120 119  50     6.310525318858   105.00492251   307.22944606
 Q    131 120 119     2.963076115763    94.95871208    66.96905401
 Q    131 120 119     1.593320435394    85.47569671    89.49622051
 Q    113  98  42     4.820061294283    62.38842851    34.35736844
 Q    134 113  98     2.807690453229    70.18734979   145.81841121
 Q    135 134 113     1.551187771836    27.54011396    98.94136150
 Q    119  50  14     6.202506086251    98.90919479   343.98181348
 Q    137 119  50     2.778732884417    71.34488044   233.96641560
 Q    137 119  50     1.542414798473    80.98670297   208.26204523
 Q     62  29  20     3.770418028024   121.66972855   143.93741607
 Q    140  62  29     2.775389505216   138.89151717   317.86432043
 Q    141 140  62     1.554981677556    27.26957898   181.32946142
 Q     64  62  29     6.941676880834   132.68518095   285.17236732
 Q    143  64  62     2.872943127483   130.44711730   346.71546650
 Q    144 143  64     1.580493552795    26.07509234   160.74113098
 Q     46  44  19     4.390676092225    98.07724970   158.03088282
 Q    146  46  44     2.901883534750   115.93448443   179.25578385
 Q    147 146  46     1.555555704553    24.59230191    85.17389585
 Q     49  47  16     4.990988172644   164.86805485   115.68395175
 Q    149  49  47     2.885098799873    65.69433385   171.91255422
 Q    149  49  47     1.592087258443    44.45869213   189.78557122
 Q     65  13  10     3.709739851012   136.69897833   343.00336713
 Q    152  65  13     2.898435799881   119.40859301   333.12527807
 Q    153 152  65     1.576647788791    26.77240526   194.74578760
 Q    143  64  62     9.361070794339   105.84059128   163.76709657
 Q    155 143  64     3.036173057117    58.22710725   120.00702814
 Q    156 155 143     1.606156049626    23.32228688   224.37031668
 Q    129 128  66     6.521499372939   122.67920538   107.55380282
 Q    158 129 128     3.028872005960    79.11426017   200.49608903
 Q    158 129 128     1.629662829328    93.51376126   218.24818047
 Q     66  65  13    11.679256646879   150.56768327   255.38219383
 Q    161  66  65     2.940877757983    21.00126900   327.35110503
 Q    162 161  66     1.590628634904    22.67280041    10.01958538
 Q     82  80  21     4.727677850692   165.69629682   218.94003258
 Q    164  82  80     3.028930955795    77.03436515     5.71807363
 Q    164  82  80     1.633055797688    54.51519082     2.90757676
 Q     96  95  55     9.040596767072   124.09485599   300.57710854
 Q    167  96  95     2.970178215725   120.65955696   234.15702559
 Q    167  96  95     1.618007308316   119.13008459   262.31453162
 Q    154 153 152     4.091813485712   113.84404906   201.72240371
 Q    170 154 153     2.977922995962   113.43039541   148.62532094
 Q    171 170 154     1.624505134632    24.19289501   189.28531930
 Q     84  83  25     9.770797863711   117.41041165   102.43374952
 Q    173  84  83     2.854049570077    99.31517102   317.62261550
 Q    173  84  83     1.534406420413    74.35329355   312.32960947
 Q    122  85  83     6.480768870460    75.77489304   112.37510051
 Q    176 122  85     2.862545271357    18.26890464   195.29932444
 Q    176 122  85     1.544843890740    30.19861909   249.40931575
 Q    160 158 129     3.718633413248   115.16082528    65.04375168
 Q    179 160 158     2.881569019704   130.31535698   240.25510060
 Q    179 160 158     1.579024219608   151.94004654   217.20971478
 Q    175 173  84     6.279892896773    95.43764177   284.69656641
 Q    182 175 173     2.794814872394    38.06112632    63.00807518
 Q    182 175 173     1.545075033689    64.20614112    61.63220548
 Q    182 175 173     7.225083123493    87.69865080   175.53304803
 Q    185 182 175     2.970779308200    50.90638336   269.66462991
 Q    186 185 182     1.620102673598    23.87925380   106.59709116
 Q    152  65  13     6.713104142586    88.30892855    85.44779577
 Q    188 152  65     2.918755271162   167.51966501    36.53857361
 Q    189 188 152     1.592423674138    24.57990262    96.06686193
 Q    167  96  95     7.756905701357    95.08808247   126.31884721
 Q    191 167  96     3.098574670052    81.09044616   225.76000785
 Q    192 191 167     1.668211870942    23.37409522    28.46599215
 Q     41  22  20     3.648052551476   114.88591183    44.12152522
 Q    194  41  22     2.923339754356   139.42477165   149.47625622
 Q    195 194  41     1.562998871261    25.88810423   133.57566016
 Q     40  38  31     5.003315368552   122.41458815   195.08585700
 Q    197  40  38     2.838680654698    62.99042609   172.26296196
 Q    197  40  38     1.561741752089    44.46529036   196.21544051
 Q    145 144 143     4.220566992806   116.57967222   121.12027708
 Q    200 145 144     2.946518774861   151.93690245    28.07509765
 Q    200 145 144     1.616461616915   161.61979344   323.74120780
 Q    114 113  98     4.369682678008   152.76916083   169.23622541
 Q    203 114 113     2.782521469032    65.60249421   191.74503580
 Q    203 114 113     1.556244257462    50.70513515   164.68667036
 Q    178 176 122     5.985690749836   109.38353312   165.79484228
 Q    206 178 176     2.732598877410    26.03513771    87.29753981
 Q    206 178 176     1.544150254295    53.76802555    80.25192019
 Q     78  77   8     4.799643977763   156.90681797   127.51113036
 Q    209  78  77     2.832635810811    70.57116915     8.45169012
 Q    209  78  77     1.601368688605    60.13054062    36.94277154
 Q     37  35  12     4.695769819594   159.16869084     6.93344312
 Q    212  37  35     2.869709510817    59.46664773   244.70189142
 Q    213 212  37     1.581284166692    27.05164680   309.16347586
 Q    208 206 178     9.664115615775   101.02015673   131.66553605
 Q    215 208 206     2.853423887822    89.54293572   321.86190404
 Q    216 215 208     1.567561715215    26.26789901   180.70669380
 Q    190 189 188     7.821320558944   106.18218492   179.90074276
 Q    218 190 189     2.900467996733    42.08336873    86.70986008
 Q    218 190 189     1.585006034648    66.46120893    80.95499874
 Q    161  66  65     3.926039640720    76.82829225   205.08579825
 Q    221 161  66     2.924194728503   103.95505647   209.33124786
 Q    221 161  66     1.593432495066   115.00169425   186.11648950
 Q    107  46  44     9.254739605416   164.68475480   187.56516445
 Q    224 107  46     2.893750160792    57.17450779   121.95359976
 Q    224 107  46     1.580719482830    33.57034669   112.76377717
 Q     45  44  19     5.132024422291   159.31777052   275.75250411
 Q    227  45  44     2.755956794534    55.44593373   175.65732308
 Q    228 227  45     1.505745357088    26.53995041     5.75361343
 Q    141 140  62     9.228908591600   140.02325020   299.04415986
 Q    230 141 140     2.941545539125    31.13131539   309.61789227
 Q    230 141 140     1.617345050027    19.81988088   253.17170815
 Q    132 131 120     4.714705752768   127.38969932   201.14176228
 Q    233 132 131     2.850543980582    75.61145220   182.99225332
 Q    234 233 132     1.558880892841    25.82248980   312.85979025
 Q     72  71  56     6.276906771165   117.61952000   212.27952928
 Q    236  72  71     3.061181357310   128.62186924    57.13771505
 Q    236  72  71     1.630210559935   106.53066785    56.55346225
 Q    206 178 176     4.540103906903   156.69924803   257.98039794
 Q    239 206 178     2.754401440907    93.03159362   230.56708502
 Q    239 206 178     1.523194288441    73.87619633   250.89696168
 Q    101  17   2     8.503053676138   146.69809630   186.27463873
 Q    242 101  17     3.031876986172    48.39588870   320.15788269
 Q    242 101  17     1.630648611954    66.43137446   334.72820757
 Q    179 160 158     6.845531289931   105.51764010    12.86162695
 Q    245 179 160     2.859612111060    76.40518683    89.80602554
 Q    245 179 160     1.601480185120   102.31734194    82.49755672
 Q    147 146  46     5.504587663712   162.28590781   312.94069763
 Q    248 147 146     2.872197231375    70.46390477   296.62396306
 Q    248 147 146     1.546576620814    58.50322270   320.67796492
 Q    158 129 128     4.467633918401   102.48207816    45.76506936
 Q    251 158 129     3.045509278275    91.52801654    46.04085481
 Q    252 251 158     1.584893379185    22.85796788   353.89711268
 Q    216 215 208     4.201698865273    79.10095577   341.06883038
 Q    254 216 215     3.038289430957   138.85206989    50.41616331
 Q    254 216 215     1.608932850650   125.25843949    25.33613041
 Q    163 162 161     3.823649650313   108.98624484   127.89626102
 Q    257 163 162     2.789443174923   160.34953113    12.65871259
 Q    258 257 163     1.505270957153    26.85450962   263.46091802
 Q    172 171 170     3.752046361110   126.16812368   158.48897232
 Q    260 172 171     3.041108971675   148.75200356   160.08633719
 Q    261 260 172     1.607378433069    25.19632189   176.49317454
 Q    107  46  44     4.066249797290   126.76394834   336.81660021
 Q    263 107  46     2.850982414999    72.56080401   217.24302110
 Q    264 263 107     1.567675616158    27.07568524    60.19065398
 Q     59  23  12     3.436704805772    92.04278132    97.55882860
 Q    266  59  23     2.749924898998   128.00210362   117.02346186
 Q    266  59  23     1.500161683134   152.23524628   138.78374951
 Q    113  98  42     4.682899978250     2.17677115    97.68444131
 Q    269 113 115     2.871202401806    76.56500249   240.94430862
 Q    270 269 113     1.584104566619    25.52895658   243.98074202
 Q    234 233 132     4.356792187304   129.01035881    93.67941594
 Q    272 234 233     2.979002062206   112.44800572   350.75702885
 Q    273 272 234     1.614361525719    25.98197296   270.90836675
 Q    155 143  64     6.150935195459    54.36357693   358.80524563
 Q    275 155 143     3.076541469683    41.65198895    52.57108659
 Q    276 275 155     1.650997822098    22.99951834   157.69054509
 Q    174 173  84     9.847522263621   160.34439871    81.14866545
 Q    278 174 173     2.858050692966    94.90511913   277.13119183
 Q    279 278 174     1.531261306205    24.08847456    44.87262565
 Q    265 264 263     4.141303671855    99.68353871   185.90336030
 Q    281 265 264     2.923278675206   111.31905516   223.99198745
 Q    282 281 265     1.607156250688    25.04704849   174.34015325
 Q    131 120 119     4.407034202357    83.32449764   274.20188630
 Q    284 131 120     2.936989474324    67.34156371   109.86027258
 Q    284 131 120     1.619992458783    58.60387747   137.80659955
 Q     98  42  41     3.912691536535   123.98795757   113.39922226
 Q    287  98  42     3.053472326086   148.94269899   102.74758471
 Q    288 287  98     1.617013819171    22.85419883   187.07730373
 Q    212  37  35     4.859499739100   101.45644473   138.18620458
 Q    290 212  37     2.986544609391   134.98918717    66.54775376
 Q    290 212  37     1.639711783826   119.59583437    91.12861307
 Q    248 147 146     4.399816530972    72.54344162   163.98608623
 Q    293 248 147     3.001572844091    84.32335990   193.77407014
 Q    294 293 248     1.590404112547    22.71407637   358.59815535
 Q    148 147 146     4.213962165104   100.36949599   178.58173162
 Q    296 148 147     2.913428232966   152.52590863    50.50873524
 Q    297 296 148     1.582300089807    25.34024480    93.20136964
 Q    122  85  83     6.481540259378   163.37513279   338.25144361
 Q    299 122  85     2.805272827138   123.95121462    86.10609323
 Q    300 299 122     1.585794398803    29.34354696    52.59074329
 Q    280 279 278     7.940853172458   115.34730353   133.24038788
 Q    302 280 279     2.870456053366     2.36430763   150.35153182
 Q    303 302 280     1.568700352480    24.00253106   118.67397469
 Q     88  86  30     4.894755485256   170.88627782    92.34917615
 Q    305  88  86     2.903605866998    66.08611758   321.54327389
 Q    305  88  86     1.558422667995    42.54710695   323.13112995
 Q    279 278 174     4.277882535535   144.67844098   237.39776743
 Q    308 279 278     3.103468871635    74.06967870   119.87472019
 Q    308 279 278     1.614803877152    71.40317034    97.20173813
 Q     96  95  55     4.810457389972   113.48055211   274.13196976
 Q    311  96  95     2.825630339717    63.53979787   255.73397281
 Q    312 311  96     1.523194288441    25.66846539   288.61829183
 Q    122  85  83     7.542114569168   116.50592756   195.28028732
 Q    314 122  85     2.792769729749    62.28026018    75.27860246
 Q    314 122  85     1.544034617926    57.54458222   107.39116837
 Q    181 179 160     3.779924669853    97.60864014   155.00065436
 Q    317 181 179     2.998775672426   154.86920815   160.47021716
 Q    318 317 181     1.577440330187    23.23589106   133.57530304
 Q    167  96  95     6.152531563143    98.70251658    10.72077042
 Q    320 167  96     2.910791729022    73.51459426   109.88889303
 Q    320 167  96     1.552453437254    55.81820800    91.54035211
 Q    290 212  37     5.465851134911   112.04076032   284.67325811
 Q    323 290 212     2.830681072748    60.74715233     4.57155498
 Q    324 323 290     1.580154597173    27.67971541   359.85546315
 Q    101  17   2     6.021469326956   116.56628164   239.97231441
 Q    326 101  17     2.771913266214    20.37932292   129.64447295
 Q    327 326 101     1.540097815343    26.26771468   196.09365891
 Q    133 131 120     3.624975499207   109.55673651   121.99426719
 Q    329 133 131     3.062872408449   154.91677347   221.11453636
 Q    329 133 131     1.633165130919   177.46666146   204.02499131
 Q    325 324 323     3.860826574354    87.53082001   258.01882663
 Q    332 325 324     2.937475791250   164.11158624   258.86462560
 Q    332 325 324     1.581058317349   154.04961859   321.48007262
 Q     72  71  56     4.778504257155   167.37872497    42.82500280
 Q    335  72  71     2.859924292381    76.66585506   350.95335648
 Q    335  72  71     1.549690652735    63.08449019   329.76699582
 Q     89  29  20     3.840842217759    89.01475354   230.48334601
 Q    338  89  29     2.963979869213   110.36719392   244.16231215
 Q    338  89  29     1.613033743568   133.96068943   237.39086959
 Q    195 194  41     5.024362109809   152.33731358   146.33184226
 Q    341 195 194     2.950031367088   101.60011283    33.30534563
 Q    341 195 194     1.612037189246   116.13047026    13.22422613
 Q    232 230 141     3.866372281037   139.51311451   317.40150814
 Q    344 232 230     3.042459075613   135.06774195   250.37918013
 Q    345 344 232     1.644278932065    23.00224865   205.99851198
 Q    149  49  47     5.156806056280   159.64735733   338.91142704
 Q    347 149  49     3.107723429970    54.86504671   103.75307792
 Q    348 347 149     1.664783300852    22.33384816   339.82375384
 Q    130 128  66     3.556803955432    86.65209298    18.28077090
 Q    350 130 128     2.967170926803   115.60747354    30.78512896
 Q    350 130 128     1.601814628098   136.58483416    16.35475367
 Q    175 173  84     3.933899678767   136.20992415    21.10137535
 Q    353 175 173     2.911221090049   135.81174593   340.71051833
 Q    353 175 173     1.559338983034   158.45932828   352.77864140
 Q    164  82  80     4.312427909867   146.80515368   166.42739575
 Q    356 164  82     2.793408997670    83.37299714   237.16692113
 Q    357 356 164     1.560483620186    26.51197128   349.32467194
 Q    143  64  62     4.502587292175    43.90826351   250.88373217
 Q    359 143  64     3.113692982897    62.01326329   281.93103001
 Q    359 143  64     1.669495769442    48.03706384   301.56586254
 Q    227  45  44     8.339261011264   127.81354650   331.60816939
 Q    362 227  45     2.903421380270    92.01924394    35.09086956
 Q    362 227  45     1.591077584570    66.31095365    26.70356125
 Q    292 290 212     6.552473794416   123.13768645    41.26921692
 Q    365 292 290     3.048322141014    30.41216491   318.78882615
 Q    366 365 292     1.649699527411    22.67141112   205.01830642
 Q    184 182 175     5.218690081250   125.30402071   134.39100677
 Q    368 184 182     2.910914410063   131.74579945   119.75334865
 Q    368 184 182     1.583428128797   137.30410573   151.92136637
 Q    302 280 279     5.144881346626   109.97612792    33.47027056
 Q    371 302 280     2.866596824139    67.31008463   290.73835239
 Q    371 302 280     1.580493552795    46.48993238   271.67385782
 Q    185 182 175     4.730358593218   111.63108398   122.88668551
 Q    374 185 182     2.989950463401    59.57977474   136.55204357
 Q    374 185 182     1.652727295216    38.42988254   155.18340147
 Q     37  35  12     6.043579353381   103.27367961   187.13020855
 Q    377  37  35     2.977263374062    71.73229250   184.42757130
 Q    377  37  35     1.597461407932    94.09376261   180.48702925
 Q    128  66  65     4.606670168822   116.38156902   108.26324457
 Q    380 128  66     2.950515534393    63.06521982   303.88721047
 Q    381 380 128     1.601034152474    25.11067294   202.67810841
 Q    346 345 344     3.778223746188    99.05524309   240.87252893
 Q    383 346 345     2.845214743022   139.67248907   265.58085581
 Q    384 383 346     1.556703123536    25.19431425   198.97980313
 Q    144 143  64     4.482914745233    97.58738847   309.78072835
 Q    386 144 143     2.886398157087    76.15615497   150.34835793
 Q    387 386 144     1.604153776606    26.12795804    44.01757189
 Q    243 242 101     7.931763869792   128.84202076   205.17668674
 Q    389 243 242     2.974323281137    74.70838198   191.01111752
 Q    389 243 242     1.610042230118    93.77748966   205.93027272
 Q    187 186 185     3.827943370149   113.86442704   145.92386743
 Q    392 187 186     2.920773330298   131.03060091    81.33466773
 Q    392 187 186     1.609487635968   152.66390542   102.88436166
 Q    140  62  29     6.900813085709    87.69214693   186.21209929
 Q    395 140  62     2.938326652192    69.94654252    53.45424883
 Q    395 140  62     1.578684948509    68.09939027    76.73631072
 Q    239 206 178     5.069152929427   107.59639458   124.00151907
 Q    398 239 206     3.069336444640    69.68849940   305.22223511
 Q    398 239 206     1.651105967241    50.03311771   292.99470282
 Q    224 107  46     4.320866140136    72.57069013   254.18588404
 Q    401 224 107     2.932791643596   118.38734804    46.69189844
 Q    402 401 224     1.538125635493    24.46404045   174.04180196
 Q    320 167  96     4.371357692115    94.76941276   266.43172018
 Q    404 320 167     2.879957507791    68.70340044   119.52351141
 Q    405 404 320     1.560254759934    25.11892101    66.76769966
 Q    118 117 116     3.579223111676   115.87117092   155.51991066
 Q    407 118 117     2.916123583464   149.48234203   174.48111167
 Q    408 407 118     1.524248929379    23.13519927   142.97732007
 Q    102 101  17     4.422161042585   147.19667897    65.05313640
 Q    410 102 101     2.878841317254    81.98614599   192.81046071
 Q    410 102 101     1.577100718357    58.74142666   184.03796260
 Q    263 107  46     4.331926677502   128.23589857    63.32380456
 Q     92  18  17     3.081934184548   113.00830459   145.24339235
 Q    413 263 107     1.632837109264    51.21616838    60.09722559
 Q    243 242 101     4.082945626036   128.28851475   288.85673510
 Q    416 243 242     3.007100005253    84.79176069   112.76463456
 Q    416 243 242     1.611704867541    75.02038337   133.31496680
 Q    165 164  82     4.977590291865   125.52357698   133.14865830
 Q    419 165 164     2.700523775047    65.40087613   128.70007431
 Q    419 165 164     1.546576620814    39.83345717   147.54991523
 Q     74  60  59     6.129328973023   133.89317398   209.82418829
 Q    422  74  60     2.992338221698    21.03976403   203.61281733
 Q    422  74  60     1.622195332331    42.19182669   225.59177585
 Q    204 203 114     4.936816846043   142.77517438   118.86877066
 Q    425 204 203     3.123654993805    67.42587656   208.38857713
 Q    426 425 204     1.661777499302    20.50288484   318.62299840
 Q    167  96  95     4.222258874134    68.10538390   121.87918390
 Q    428 167  96     2.966990392537    94.68946727    12.18889488
 Q    429 428 167     1.590067269567    23.40443662   316.46229636
 Q    312 311  96     4.009560686503   131.32123355    35.32160912
 Q    431 312 311     2.958130716508    80.33525336    91.54951103
 Q    431 312 311     1.620543457901    74.33160200   116.21249454
 Q    283 282 281     4.246547225242   108.06053565   199.55855083
 Q    434 283 282     2.867219631808   157.31066744   155.82180304
 Q    434 283 282     1.573246660672   144.14950688   111.07677795
 Q     71  56  27     4.385956246299    88.43159775    56.01244556
 Q    437  71  56     2.941484838013    99.42171155   151.52954790
 Q    438 437  71     1.580493552795    24.66238973   159.03896640
 Q    295 294 293     4.374460899969    79.88954587   116.20949112
 Q    440 295 294     2.655182903122   130.22837010   175.34515436
 Q    440 295 294     1.504559076783   145.16649699   213.43196584
 Q    227  45  44     5.401907015769   133.76307067    43.42750183
 Q    443 227  45     2.974863516044    66.82707193   286.11294988
 Q    443 227  45     1.599025465913    52.66368906   309.52649992
 Q    305  88  86     4.065942408416    77.29386909   147.38599164
 Q    446 305  88     2.856300891355    69.46272960   140.61181978
 Q    447 446 305     1.591077584570    27.35580326    70.34844079
 Q    138 137 119     4.426882621601   110.47075005    87.42562936
 Q    449 138 137     2.852735478842    97.04931338   218.77508144
 Q    449 138 137     1.539981874679    71.33688489   219.83661994
 Q    186 185 182     3.973011565499   110.60939102   266.03656330
 Q    452 186 185     2.957285553534    84.43433194   205.50712424
 Q    452 186 185     1.580154597173    70.63949054   184.14486755
 Q    285 284 131     6.318866687418    96.70748829   150.31960377
 Q    455 285 284     2.978942124336    90.84895767    70.99144916
 Q    456 455 285     1.626043180008    25.33179923    74.01049932
 Q    142 141 140     3.997920972940   117.89268791   197.02036783
 Q    458 142 141     3.007337504760   144.78312253   208.32643634
 Q    459 458 142     1.624724944542    23.02970637   201.42659646
 Q    371 302 280     3.843584033737   144.08044742   302.52278625
 Q    461 371 302     2.790467152629    75.63386018   101.97160025
 Q    461 371 302     1.542762045815    82.78313913   128.87118721
 Q    233 132 131     5.766514082899   124.95699618   315.79003647
 Q    464 233 132     2.734427838951    54.75154881   294.48971062
 Q    464 233 132     1.515791255982    27.64264631   284.65725211
 Q    159 158 129     4.465715140659   160.81826640   313.96627130
 Q    467 159 158     2.910669042810    65.17488639   270.57931755
 Q    468 467 159     1.542067472937    24.57950513   293.76465082
 Q    453 452 186     4.116047365449   127.97135852    71.44656455
 Q    470 453 452     2.944882173447    67.98958798    84.67668771
 Q    471 470 453     1.596678804403    24.25207610    56.61438244
 Q    424 422  74     3.895082677289    95.28247033   193.72487396
 Q    473 424 422     2.901883534750   125.87371943   332.71917233
 Q    474 473 424     1.575288218729    25.11205353   205.77050768
 Q    316 314 122     3.450134852715    97.98405356    20.43084179
 Q    476 316 314     3.017532300266   143.38050551    86.70859523
 Q    476 316 314     1.613365791551   164.50816248    70.96766515
 Q    315 314 122     4.133881201354   126.20916448   232.00336799
 Q    479 315 314     2.895970619082    80.37700960   116.28138928
 Q    479 315 314     1.580719482830    59.62776651   130.20694955
 Q    340 338  89     4.187865058290    93.06063948   112.20306551
 Q    482 340 338     3.015578994009   118.51768450    91.04408417
 Q    482 340 338     1.611704867541   139.95822545    99.27045472
 Q    133 131 120     4.185050145263   101.04091919    37.21860641
 Q    485 133 131     2.808898485953   158.14249119   249.11701868
 Q    485 133 131     1.538125635493   159.89137628   328.29558397
 Q    287  98  42     4.967428306286    86.80544331    53.37800505
 Q    488 287  98     2.865537740443   136.05576686    48.65274417
 Q    489 488 287     1.565396022664    25.49568922    54.50721212
 Q    137 119  50     4.174798098315   109.13516248     1.85833028
 Q    491 137 119     2.959156661316    80.64727444   144.64715285
 Q    491 137 119     1.573133163095    74.27925025   121.59917216
 Q    410 102 101     4.813759734137   114.90204898    38.58977952
 Q    494 410 102     2.930050687765    82.67022870   313.83473319
 Q    494 410 102     1.594216692214    59.86118208   318.65254630
 Q    267 266  59     3.645261629653    97.42187889   214.36286991
 Q    497 267 266     3.002108175393   127.64532604   247.21348659
 Q    498 497 267     1.594776596945    22.31347202   189.95274021
 Q    446 305  88     4.656056641949   149.43728324     0.16758503
 Q    500 446 305     3.047443400311    66.09316856    40.84673394
 Q    500 446 305     1.645038890676    44.57672039    29.86359610
 Q    352 350 130     5.971474781432   104.24937366   262.52549964
 Q    503 352 350     2.815184584804    29.81737731   232.86754161
 Q    503 352 350     1.535569642793    55.08720495   231.23995905
 Q    491 137 119     4.195745279015    98.92402388    23.58281284
 Q    506 491 137     2.978642416893   140.72580605   167.53419136
 Q    507 506 491     1.591638593574    23.95932244     8.71731393
 Q    370 368 184     4.235769596634   122.32165577    24.06429847
 Q    509 370 368     2.850543980582   116.78524546   124.79829797
 Q    510 509 370     1.545652739835    25.91776549   218.86313172
 Q    311  96  95     3.645212647039   114.95882015     7.98077302
 Q    512 311  96     2.977203401188    79.46198444   167.03488654
 Q    512 311  96     1.566536234063    85.94773700   189.36730748
 Q    288 287  98     4.585692155151   138.38799828    27.06518020
 Q    515 288 287     2.965485512906    59.09460298   290.16108358
 Q    515 288 287     1.586244716688    48.75542884   262.11971207
 Q    240 239 206     4.021433118994   159.38706503   183.91685446
 Q    518 240 239     2.917409122877    68.46590975    43.21812121
 Q    519 518 240     1.610374894930    25.33243445    67.17087334
 Q    348 347 149     4.112184752338   133.91708682   144.56176488
 Q    521 348 347     3.103583936384    79.28283185   114.44839830
 Q    521 348 347     1.659734748069    63.09354591   130.20019155
 Q    293 248 147     4.176465768404   162.39087669     2.37846502
 Q    524 293 248     3.118964217246    97.39825189    44.41758242
 Q    524 293 248     1.658335626352    78.61057680    53.99268773
 Q    347 149  49     4.527343700667   165.36129647   268.86654292
 Q    527 347 349     2.810677798326    74.39418551   183.17531369
 Q    527 347 349     1.570293057577    57.62116710   207.62479555
 Q    399 398 239     4.340614957333   143.48446209   111.32429881
 Q    530 399 398     3.040580506947    68.46867369   148.63411415
 Q    531 530 399     1.647966876779    25.14405721   331.73178219
 Q     65  13  10     3.298966091228    84.68945557    37.96471757
 Q    533  65  13     3.051659047977   167.06499969   327.44143786
 Q    534 533  65     1.637423432655    22.85580795   141.49718883
 Q    319 318 317     3.793598738762   107.47473829   264.32173269
 Q    536 319 318     3.045392019279   149.34280946   297.95333780
 Q    537 536 319     1.628786077238    22.54201672   137.29011109
 Q    429 428 167     4.564265667216   117.88332222   136.40696007
 Q    539 429 428     2.762945050818    93.26455723   159.55537481
 Q    540 539 429     1.529044199703    27.23212092   356.47505902
 Q    439 438 437     3.937211634659   124.28929673   170.90583485
 Q    542 439 438     2.881569019704   157.84251689   101.37400319
 Q    543 542 439     1.576987498161    25.76482910   209.61912202
 Q     43  41  22     4.582069580288   148.55948461   259.27599733
 Q    545  43  41     2.734689019318    74.90991323   145.33406879
 Q    546 545  43     1.536499586644    27.44618315    19.85889237
 Q    190 189 188     3.974045086403   117.68696686   256.50214228
 Q    548 190 189     2.716542938317   124.37822155   317.85585118
 Q    549 548 190     1.506338146905    27.42551973   195.33261392
 Q    505 503 352     3.774299251240    94.70414400    99.98598284
 Q    551 505 503     3.070732284987   141.27796276   283.67282859
 Q    552 551 505     1.622415455181    19.49778890   238.65992748
 Q     89  29  20     3.359728995000   120.40797477    80.78340298
 Q    554  89  29     2.869771730113   147.43272205   225.85099058
 Q    554  89  29     1.568131137195   170.40732087   252.62427790
 Q     62  29  20     3.988217646817   106.77410513   358.11206793
 Q    557  62  29     2.889551306350   127.87400198   237.55191639
 Q    558 557  62     1.589505705972    26.55268180   236.23063866
 Q    160 158 129     4.009115343051   121.84417253   187.25828791
 Q    560 160 158     2.747976301853   155.26431693   305.73550059
 Q    560 160 158     1.519556033606   149.26257936     8.75207515
 Q    457 456 455     4.389089813831   111.29491183   150.27541906
 Q    563 457 456     2.831437905632   142.72509588    90.55283347
 Q    564 563 457     1.561398725745    26.03306546   223.26717325
 Q    198 197  40     4.750622665501    72.70292556   202.26553256
 Q    566 198 197     2.880701394542    64.01724923   177.45310574
 Q    566 198 197     1.592872117874    59.22284151   148.91931952
 Q    270 269 113     4.698772777121   137.34174216     1.38960264
 Q    569 270 269     2.872943127483    74.50490865   156.35498273
 Q    570 569 270     1.579815568828    25.90123343   349.17681103
 Q    347 149  49     3.623596057543    78.12570465   187.50702687
 Q    572 347 149     2.943426652699   146.46568456   116.50064560
 Q    572 347 149     1.596007695944   171.67002882   132.25781785
 Q    351 350 130     3.972067681117   138.99962477   329.24275931
 Q    575 351 350     2.876917973954    71.28398980   125.27494885
 Q    575 351 350     1.577100718357    60.59781904    97.87513584
 Q    553 552 551     3.992021298754   123.36262478   205.76206046
 Q    578 553 552     2.896032274177   163.03294140   274.95056051
 Q    579 578 553     1.563113104689    25.12508863   186.81824373
 Q    345 344 232     4.198638075309   140.25371333    72.01291743
 Q    581 345 344     2.918143462559    68.91144538   144.21712994
 Q    582 581 345     1.591302011906    24.25141467    55.81333127
 Q    445 443 227     3.687920502188    99.76213381    93.41497096
 Q    584 445 443     3.047912093547   149.82050922   306.86476120
 Q    584 445 443     1.639167228072   166.26520959   355.85125225
 Q    244 242 101     3.772027800345   114.40230750    75.17906055
 Q    587 244 242     2.939359509357   152.31801997   104.31045111
 Q    588 587 244     1.614803877152    24.86923166   188.72828465
 Q    310 308 279     4.062647496657   112.35069719   256.65606034
 Q    590 310 308     3.030757831969   124.21119412   213.83541085
 Q    590 310 308     1.603597145972   143.50996676   232.60540403
 Q    481 479 315     3.953955596103   138.75131106    76.70813088
 Q    593 481 479     2.800941340626   127.70925069   184.58976590
 Q    593 481 479     1.551993314707   154.86637161   186.37675224
 Q    450 449 138     5.461079662671   118.20841770   290.82404234
 Q    596 450 449     2.991443035684    58.92309288   179.00163089
 Q    597 596 450     1.599695308349    22.92552449   144.95164871
 Q    364 362 227     3.929221896831   101.16873897   287.53423895
 Q    599 364 362     2.954627753161   138.55522356   196.23217703
 Q    600 599 364     1.598578748355    22.98772361   186.90869435
 Q    280 279 278     4.118952785502    98.31111238   253.61706520
 Q    602 280 279     3.072824856637   150.61589057   343.33833995
 Q    603 602 280     1.641561922158    22.00800912   154.64641492

---------------------
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 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
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

-------------------------
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 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
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

-------------------------------------
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 final096.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    604
Number of basis functions                   ...   2852
Number of shells                            ...   1140
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            ...   2534
   # of shells in Aux-J                     ...    890
   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 (  0.4 sec) Dimension = 1140
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 924
Organizing shell pair data                  ... done (  2.7 sec)
Shell pair information
Total number of shell pairs                 ...    650370
Shell pairs after pre-screening             ...    255825
Total number of primitive shell pairs       ...    914946
Primitive shell pairs kept                  ...    303360
          la=0 lb=0:  67511 shell pairs
          la=1 lb=0:  73692 shell pairs
          la=1 lb=1:  20111 shell pairs
          la=2 lb=0:  38065 shell pairs
          la=2 lb=1:  21691 shell pairs
          la=2 lb=2:   5696 shell pairs
          la=3 lb=0:  14889 shell pairs
          la=3 lb=1:   8752 shell pairs
          la=3 lb=2:   4481 shell pairs
          la=3 lb=3:    937 shell pairs

Calculating one electron integrals          ... done (  1.3 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5470.878835003035 Eh

SHARK setup successfully completed in   8.7 seconds

Maximum memory used throughout the entire GTOINT-calculation: 361.0 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       .... 2534
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final096.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  350
 Basis Dimension        Dim             .... 2636
 Nuclear Repulsion      ENuc            ....   5470.8788350030 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                        ... 3.455e-06
Time for diagonalization                   ...    1.102 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.293 sec
Total time needed                          ...    2.440 sec

Time for model grid setup =    2.036 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 (   2.6 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    349.968611113
     EX              =   -303.484199552
     EC              =    -11.934407606
     EX+EC           =   -315.418607158
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.2 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.8 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                  ...   451409
Total number of batches                      ...     7245
Average number of points per batch           ...       62
Average number of grid points per atom       ...      747
Time for grid setup =    7.027 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                  ...    57379
Total number of batches                      ...     1138
Average number of points per batch           ...       50
Average number of grid points per atom       ...       95
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                  ...   125053
Total number of batches                      ...     2136
Average number of points per batch           ...       58
Average number of grid points per atom       ...      207
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                  ...   267143
Total number of batches                      ...     4357
Average number of points per batch           ...       61
Average number of grid points per atom       ...      442
UseSFitting                                  ... on

Time for X-Grid setup             =   13.278 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.210 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2759.4035225324   0.000000000000 1.81421469  0.00135595  0.4003786 0.7000
  1  -2760.9998345050  -1.596311972618 1.42842662  0.00103104  0.1537924 0.7000
                               ***Turning on DIIS***
  2  -2761.5072149069  -0.507380401903 0.71021352  0.00075560  0.0325981 0.0000
  3  -2762.4253080621  -0.918093155214 1.35091526  0.00092952  0.0911306 0.0000
  4  -2762.5972143454  -0.171906283291 0.31947974  0.00022880  0.0168542 0.0000
  5  -2762.6028990133  -0.005684667861 0.09259823  0.00006825  0.0050672 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  -2762.60326742  -0.0003684027  0.000167  0.000167  0.012317  0.000015
               *** Restarting incremental Fock matrix formation ***
  7  -2762.60342526  -0.0001578470  0.000083  0.000248  0.024776  0.000041
  8  -2762.60342753  -0.0000022664  0.000095  0.000070  0.010112  0.000010
  9  -2762.60343349  -0.0000059643  0.000017  0.000042  0.013612  0.000011
 10  -2762.60343361  -0.0000001177  0.000013  0.000011  0.001269  0.000001
 11  -2762.60343367  -0.0000000619  0.000003  0.000010  0.003514  0.000003
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -61.685565266 Eh
New exchange energy                            =    -61.685631732 Eh
Exchange energy change after final integration =     -0.000066465 Eh
Total energy after final integration           =  -2762.603500119 Eh
Final COS-X integration done in                =    91.744 sec

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

Total Energy       :        -2762.60350012 Eh          -75174.26302 eV

Components:
Nuclear Repulsion  :         5470.87883500 Eh          148870.18151 eV
Electronic Energy  :        -8233.48233512 Eh         -224044.44454 eV
One Electron Energy:       -14813.22432999 Eh         -403088.32663 eV
Two Electron Energy:         6579.74199487 Eh          179043.88210 eV
Max COSX asymmetry :            0.00001231 Eh               0.00034 eV

Virial components:
Potential Energy   :        -5349.95285001 Eh         -145579.61817 eV
Kinetic Energy     :         2587.34934990 Eh           70405.35515 eV
Virial Ratio       :            2.06773502


DFT components:
N(Alpha)           :      175.000000649466 electrons
N(Beta)            :      175.000000649466 electrons
N(Total)           :      350.000001298933 electrons
E(X)               :     -245.698814444422 Eh       
E(C)               :      -14.171842605600 Eh       
E(XC)              :     -259.870657050022 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    1.9235e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.6629e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.0349e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.7495e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.6228e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final096.orca.gbw) ****
             **** DENSITY final096.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final096.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final096.orca.gbw) ****
             **** DENSITY final096.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.183307      -522.0043 
   1   2.0000     -19.180967      -521.9406 
   2   2.0000     -19.176798      -521.8272 
   3   2.0000     -19.173096      -521.7265 
   4   2.0000     -19.171730      -521.6893 
   5   2.0000     -19.168029      -521.5886 
   6   2.0000     -19.167490      -521.5739 
   7   2.0000     -19.165043      -521.5073 
   8   2.0000     -19.162121      -521.4278 
   9   2.0000     -19.159966      -521.3692 
  10   2.0000     -19.159376      -521.3531 
  11   2.0000     -19.155696      -521.2530 
  12   2.0000     -19.153918      -521.2046 
  13   2.0000     -19.153036      -521.1806 
  14   2.0000     -19.151545      -521.1400 
  15   2.0000     -19.147256      -521.0233 
  16   2.0000     -19.146791      -521.0107 
  17   2.0000     -19.143932      -520.9329 
  18   2.0000     -19.141043      -520.8543 
  19   2.0000     -19.139233      -520.8050 
  20   2.0000     -19.138995      -520.7985 
  21   2.0000     -19.138594      -520.7876 
  22   2.0000     -19.137858      -520.7676 
  23   2.0000     -19.136852      -520.7402 
  24   2.0000     -19.135781      -520.7111 
  25   2.0000     -19.131438      -520.5929 
  26   2.0000     -19.130519      -520.5679 
  27   2.0000     -19.129647      -520.5442 
  28   2.0000     -19.127217      -520.4780 
  29   2.0000     -19.124664      -520.4086 
  30   2.0000     -19.119211      -520.2602 
  31   2.0000     -19.118177      -520.2320 
  32   2.0000     -10.216858      -278.0149 
  33   2.0000     -10.216309      -277.9999 
  34   2.0000     -10.170545      -276.7546 
  35   2.0000     -10.155119      -276.3348 
  36   2.0000      -1.076979       -29.3061 
  37   2.0000      -1.063715       -28.9452 
  38   2.0000      -1.055863       -28.7315 
  39   2.0000      -1.055377       -28.7183 
  40   2.0000      -1.053172       -28.6583 
  41   2.0000      -1.052373       -28.6365 
  42   2.0000      -1.046926       -28.4883 
  43   2.0000      -1.045690       -28.4547 
  44   2.0000      -1.045170       -28.4405 
  45   2.0000      -1.044553       -28.4237 
  46   2.0000      -1.038584       -28.2613 
  47   2.0000      -1.038266       -28.2527 
  48   2.0000      -1.035229       -28.1700 
  49   2.0000      -1.034530       -28.1510 
  50   2.0000      -1.033515       -28.1234 
  51   2.0000      -1.029706       -28.0197 
  52   2.0000      -1.029197       -28.0059 
  53   2.0000      -1.026983       -27.9456 
  54   2.0000      -1.024856       -27.8878 
  55   2.0000      -1.022574       -27.8256 
  56   2.0000      -1.019664       -27.7465 
  57   2.0000      -1.017295       -27.6820 
  58   2.0000      -1.016146       -27.6507 
  59   2.0000      -1.014571       -27.6079 
  60   2.0000      -1.013872       -27.5889 
  61   2.0000      -1.012119       -27.5412 
  62   2.0000      -1.010518       -27.4976 
  63   2.0000      -1.009946       -27.4820 
  64   2.0000      -1.003947       -27.3188 
  65   2.0000      -1.003831       -27.3156 
  66   2.0000      -1.003714       -27.3124 
  67   2.0000      -0.984664       -26.7941 
  68   2.0000      -0.796017       -21.6607 
  69   2.0000      -0.709280       -19.3005 
  70   2.0000      -0.642887       -17.4938 
  71   2.0000      -0.594339       -16.1728 
  72   2.0000      -0.592424       -16.1207 
  73   2.0000      -0.585624       -15.9357 
  74   2.0000      -0.584491       -15.9048 
  75   2.0000      -0.581261       -15.8169 
  76   2.0000      -0.575186       -15.6516 
  77   2.0000      -0.572734       -15.5849 
  78   2.0000      -0.572241       -15.5715 
  79   2.0000      -0.566435       -15.4135 
  80   2.0000      -0.565735       -15.3944 
  81   2.0000      -0.564401       -15.3581 
  82   2.0000      -0.561069       -15.2675 
  83   2.0000      -0.556219       -15.1355 
  84   2.0000      -0.555599       -15.1186 
  85   2.0000      -0.550074       -14.9683 
  86   2.0000      -0.549545       -14.9539 
  87   2.0000      -0.548903       -14.9364 
  88   2.0000      -0.547043       -14.8858 
  89   2.0000      -0.544759       -14.8236 
  90   2.0000      -0.543510       -14.7897 
  91   2.0000      -0.539834       -14.6896 
  92   2.0000      -0.538882       -14.6637 
  93   2.0000      -0.535977       -14.5847 
  94   2.0000      -0.535917       -14.5830 
  95   2.0000      -0.533832       -14.5263 
  96   2.0000      -0.530740       -14.4422 
  97   2.0000      -0.530722       -14.4417 
  98   2.0000      -0.526494       -14.3266 
  99   2.0000      -0.526154       -14.3174 
 100   2.0000      -0.524286       -14.2665 
 101   2.0000      -0.512457       -13.9447 
 102   2.0000      -0.509762       -13.8713 
 103   2.0000      -0.505162       -13.7461 
 104   2.0000      -0.476070       -12.9545 
 105   2.0000      -0.468919       -12.7599 
 106   2.0000      -0.458415       -12.4741 
 107   2.0000      -0.453878       -12.3506 
 108   2.0000      -0.451344       -12.2817 
 109   2.0000      -0.450391       -12.2558 
 110   2.0000      -0.447564       -12.1788 
 111   2.0000      -0.445076       -12.1111 
 112   2.0000      -0.439336       -11.9549 
 113   2.0000      -0.438465       -11.9312 
 114   2.0000      -0.436767       -11.8850 
 115   2.0000      -0.435412       -11.8482 
 116   2.0000      -0.432346       -11.7647 
 117   2.0000      -0.429329       -11.6826 
 118   2.0000      -0.428238       -11.6529 
 119   2.0000      -0.424819       -11.5599 
 120   2.0000      -0.421641       -11.4734 
 121   2.0000      -0.419508       -11.4154 
 122   2.0000      -0.419093       -11.4041 
 123   2.0000      -0.415852       -11.3159 
 124   2.0000      -0.412130       -11.2146 
 125   2.0000      -0.411281       -11.1915 
 126   2.0000      -0.408356       -11.1119 
 127   2.0000      -0.403890       -10.9904 
 128   2.0000      -0.403019       -10.9667 
 129   2.0000      -0.397996       -10.8300 
 130   2.0000      -0.397623       -10.8199 
 131   2.0000      -0.393258       -10.7011 
 132   2.0000      -0.391833       -10.6623 
 133   2.0000      -0.391548       -10.6546 
 134   2.0000      -0.389169       -10.5898 
 135   2.0000      -0.387245       -10.5375 
 136   2.0000      -0.384420       -10.4606 
 137   2.0000      -0.383300       -10.4301 
 138   2.0000      -0.380364       -10.3502 
 139   2.0000      -0.373685       -10.1685 
 140   2.0000      -0.372852       -10.1458 
 141   2.0000      -0.370619       -10.0850 
 142   2.0000      -0.369990       -10.0679 
 143   2.0000      -0.366852        -9.9826 
 144   2.0000      -0.366040        -9.9605 
 145   2.0000      -0.362005        -9.8507 
 146   2.0000      -0.360016        -9.7965 
 147   2.0000      -0.357712        -9.7338 
 148   2.0000      -0.356257        -9.6942 
 149   2.0000      -0.355168        -9.6646 
 150   2.0000      -0.349218        -9.5027 
 151   2.0000      -0.348376        -9.4798 
 152   2.0000      -0.348090        -9.4720 
 153   2.0000      -0.345874        -9.4117 
 154   2.0000      -0.345101        -9.3907 
 155   2.0000      -0.342449        -9.3185 
 156   2.0000      -0.341842        -9.3020 
 157   2.0000      -0.338990        -9.2244 
 158   2.0000      -0.338734        -9.2174 
 159   2.0000      -0.336171        -9.1477 
 160   2.0000      -0.334543        -9.1034 
 161   2.0000      -0.333919        -9.0864 
 162   2.0000      -0.331683        -9.0256 
 163   2.0000      -0.328633        -8.9426 
 164   2.0000      -0.326208        -8.8766 
 165   2.0000      -0.325446        -8.8558 
 166   2.0000      -0.323871        -8.8130 
 167   2.0000      -0.322834        -8.7848 
 168   2.0000      -0.321240        -8.7414 
 169   2.0000      -0.320483        -8.7208 
 170   2.0000      -0.317631        -8.6432 
 171   2.0000      -0.314241        -8.5509 
 172   2.0000      -0.309649        -8.4260 
 173   2.0000      -0.287809        -7.8317 
 174   2.0000      -0.276992        -7.5373 
 175   0.0000      -0.047714        -1.2984 
 176   0.0000      -0.028923        -0.7870 
 177   0.0000      -0.026712        -0.7269 
 178   0.0000      -0.015738        -0.4282 
 179   0.0000      -0.009956        -0.2709 
 180   0.0000      -0.004814        -0.1310 
 181   0.0000       0.000635         0.0173 
 182   0.0000       0.005621         0.1530 
 183   0.0000       0.010734         0.2921 
 184   0.0000       0.013829         0.3763 
 185   0.0000       0.016135         0.4390 
 186   0.0000       0.022037         0.5997 
 187   0.0000       0.023561         0.6411 
 188   0.0000       0.025222         0.6863 
 189   0.0000       0.032419         0.8822 
 190   0.0000       0.036623         0.9966 
 191   0.0000       0.039805         1.0831 
 192   0.0000       0.043713         1.1895 
 193   0.0000       0.044740         1.2174 
 194   0.0000       0.046252         1.2586 
 195   0.0000       0.048413         1.3174 
 196   0.0000       0.055635         1.5139 
 197   0.0000       0.057810         1.5731 
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 1536   0.0000       3.526659        95.9653 
 1537   0.0000       3.527446        95.9867 
 1538   0.0000       3.530298        96.0643 
 1539   0.0000       3.531365        96.0933 
 1540   0.0000       3.535985        96.2191 
 1541   0.0000       3.536846        96.2425 
 1542   0.0000       3.537553        96.2617 
 1543   0.0000       3.542287        96.3905 
 1544   0.0000       3.545563        96.4797 
 1545   0.0000       3.546588        96.5076 
 1546   0.0000       3.549753        96.5937 
 1547   0.0000       3.551100        96.6303 
 1548   0.0000       3.554293        96.7172 
 1549   0.0000       3.557729        96.8107 
 1550   0.0000       3.561581        96.9155 
 1551   0.0000       3.567441        97.0750 
 1552   0.0000       3.571750        97.1923 
 1553   0.0000       3.580744        97.4370 
 1554   0.0000       3.582028        97.4719 
 1555   0.0000       3.586565        97.5954 
 1556   0.0000       3.587002        97.6073 
 1557   0.0000       3.588384        97.6449 
 1558   0.0000       3.593201        97.7760 
 1559   0.0000       3.593471        97.7833 
 1560   0.0000       3.596788        97.8736 
 1561   0.0000       3.599083        97.9360 
 1562   0.0000       3.600092        97.9635 
 1563   0.0000       3.605167        98.1016 
 1564   0.0000       3.607643        98.1689 
 1565   0.0000       3.613280        98.3223 
 1566   0.0000       3.614515        98.3560 
 1567   0.0000       3.620855        98.5285 
 1568   0.0000       3.623354        98.5965 
 1569   0.0000       3.626935        98.6939 
 1570   0.0000       3.628419        98.7343 
 1571   0.0000       3.631032        98.8054 
 1572   0.0000       3.633599        98.8753 
 1573   0.0000       3.635177        98.9182 
 1574   0.0000       3.637842        98.9907 
 1575   0.0000       3.639514        99.0362 
 1576   0.0000       3.642586        99.1198 
 1577   0.0000       3.645532        99.2000 
 1578   0.0000       3.647538        99.2546 
 1579   0.0000       3.650372        99.3317 
 1580   0.0000       3.653964        99.4294 
 1581   0.0000       3.654620        99.4473 
 1582   0.0000       3.658727        99.5590 
 1583   0.0000       3.659227        99.5726 
 1584   0.0000       3.661788        99.6423 
 1585   0.0000       3.669967        99.8649 
 1586   0.0000       3.671334        99.9021 
 1587   0.0000       3.675233       100.0082 
 1588   0.0000       3.676691       100.0478 
 1589   0.0000       3.680090       100.1403 
 1590   0.0000       3.683260       100.2266 
 1591   0.0000       3.685249       100.2807 
 1592   0.0000       3.689056       100.3843 
 1593   0.0000       3.691873       100.4610 
 1594   0.0000       3.693928       100.5169 
 1595   0.0000       3.698071       100.6296 
 1596   0.0000       3.700985       100.7089 
 1597   0.0000       3.703041       100.7649 
 1598   0.0000       3.706441       100.8574 
 1599   0.0000       3.710823       100.9766 
 1600   0.0000       3.714193       101.0683 
 1601   0.0000       3.715230       101.0965 
 1602   0.0000       3.716724       101.1372 
 1603   0.0000       3.721893       101.2778 
 1604   0.0000       3.727180       101.4217 
 1605   0.0000       3.728547       101.4589 
 1606   0.0000       3.730773       101.5195 
 1607   0.0000       3.732198       101.5583 
 1608   0.0000       3.737031       101.6898 
 1609   0.0000       3.741386       101.8083 
 1610   0.0000       3.744669       101.8976 
 1611   0.0000       3.749612       102.0321 
 1612   0.0000       3.752690       102.1159 
 1613   0.0000       3.754894       102.1759 
 1614   0.0000       3.757112       102.2362 
 1615   0.0000       3.761748       102.3624 
 1616   0.0000       3.763633       102.4137 
 1617   0.0000       3.765356       102.4605 
 1618   0.0000       3.767647       102.5229 
 1619   0.0000       3.769780       102.5809 
 1620   0.0000       3.777838       102.8002 
 1621   0.0000       3.779268       102.8391 
 1622   0.0000       3.782313       102.9220 
 1623   0.0000       3.786213       103.0281 
 1624   0.0000       3.788361       103.0866 
 1625   0.0000       3.791844       103.1813 
 1626   0.0000       3.798396       103.3596 
 1627   0.0000       3.800618       103.4201 
 1628   0.0000       3.802535       103.4723 
 1629   0.0000       3.806259       103.5736 
 1630   0.0000       3.808191       103.6261 
 1631   0.0000       3.809762       103.6689 
 1632   0.0000       3.814334       103.7933 
 1633   0.0000       3.817648       103.8835 
 1634   0.0000       3.819078       103.9224 
 1635   0.0000       3.822317       104.0105 
 1636   0.0000       3.824023       104.0570 
 1637   0.0000       3.825980       104.1102 
 1638   0.0000       3.829815       104.2146 
 1639   0.0000       3.830492       104.2330 
 1640   0.0000       3.832379       104.2843 
 1641   0.0000       3.837429       104.4217 
 1642   0.0000       3.838279       104.4449 
 1643   0.0000       3.841625       104.5359 
 1644   0.0000       3.843783       104.5946 
 1645   0.0000       3.845104       104.6306 
 1646   0.0000       3.849463       104.7492 
 1647   0.0000       3.852344       104.8276 
 1648   0.0000       3.853043       104.8466 
 1649   0.0000       3.857135       104.9580 
 1650   0.0000       3.858340       104.9908 
 1651   0.0000       3.859862       105.0322 
 1652   0.0000       3.863422       105.1290 
 1653   0.0000       3.864913       105.1696 
 1654   0.0000       3.867035       105.2274 
 1655   0.0000       3.869847       105.3039 
 1656   0.0000       3.871472       105.3481 
 1657   0.0000       3.874032       105.4178 
 1658   0.0000       3.875409       105.4552 
 1659   0.0000       3.877988       105.5254 
 1660   0.0000       3.880159       105.5845 
 1661   0.0000       3.882871       105.6583 
 1662   0.0000       3.884410       105.7002 
 1663   0.0000       3.884555       105.7041 
 1664   0.0000       3.886302       105.7517 
 1665   0.0000       3.887855       105.7939 
 1666   0.0000       3.891064       105.8812 
 1667   0.0000       3.892174       105.9114 
 1668   0.0000       3.897541       106.0575 
 1669   0.0000       3.900195       106.1297 
 1670   0.0000       3.901792       106.1732 
 1671   0.0000       3.905290       106.2683 
 1672   0.0000       3.907191       106.3201 
 1673   0.0000       3.909350       106.3788 
 1674   0.0000       3.913802       106.5000 
 1675   0.0000       3.914088       106.5077 
 1676   0.0000       3.915905       106.5572 
 1677   0.0000       3.920158       106.6729 
 1678   0.0000       3.921013       106.6962 
 1679   0.0000       3.921970       106.7222 
 1680   0.0000       3.925025       106.8054 
 1681   0.0000       3.927050       106.8605 
 1682   0.0000       3.927747       106.8794 
 1683   0.0000       3.932185       107.0002 
 1684   0.0000       3.934418       107.0610 
 1685   0.0000       3.935175       107.0815 
 1686   0.0000       3.936227       107.1102 
 1687   0.0000       3.939953       107.2116 
 1688   0.0000       3.940805       107.2348 
 1689   0.0000       3.942977       107.2939 
 1690   0.0000       3.944497       107.3352 
 1691   0.0000       3.946281       107.3838 
 1692   0.0000       3.949077       107.4599 
 1693   0.0000       3.950176       107.4898 
 1694   0.0000       3.952534       107.5539 
 1695   0.0000       3.955380       107.6314 
 1696   0.0000       3.957577       107.6911 
 1697   0.0000       3.959096       107.7325 
 1698   0.0000       3.960923       107.7822 
 1699   0.0000       3.962119       107.8147 
 1700   0.0000       3.965788       107.9146 
 1701   0.0000       3.967266       107.9548 
 1702   0.0000       3.969422       108.0135 
 1703   0.0000       3.970187       108.0343 
 1704   0.0000       3.973408       108.1219 
 1705   0.0000       3.977301       108.2279 
 1706   0.0000       3.978846       108.2699 
 1707   0.0000       3.980663       108.3194 
 1708   0.0000       3.982616       108.3725 
 1709   0.0000       3.984552       108.4252 
 1710   0.0000       3.986021       108.4651 
 1711   0.0000       3.988640       108.5364 
 1712   0.0000       3.990373       108.5836 
 1713   0.0000       3.992325       108.6367 
 1714   0.0000       3.995819       108.7318 
 1715   0.0000       3.998608       108.8077 
 1716   0.0000       3.999350       108.8279 
 1717   0.0000       4.001001       108.8728 
 1718   0.0000       4.002889       108.9242 
 1719   0.0000       4.005106       108.9845 
 1720   0.0000       4.006059       109.0104 
 1721   0.0000       4.010313       109.1262 
 1722   0.0000       4.012120       109.1753 
 1723   0.0000       4.015478       109.2667 
 1724   0.0000       4.016209       109.2866 
 1725   0.0000       4.018447       109.3475 
 1726   0.0000       4.019180       109.3674 
 1727   0.0000       4.019919       109.3876 
 1728   0.0000       4.020960       109.4159 
 1729   0.0000       4.024992       109.5256 
 1730   0.0000       4.025790       109.5473 
 1731   0.0000       4.026777       109.5742 
 1732   0.0000       4.029383       109.6451 
 1733   0.0000       4.031587       109.7051 
 1734   0.0000       4.031735       109.7091 
 1735   0.0000       4.036989       109.8521 
 1736   0.0000       4.037767       109.8732 
 1737   0.0000       4.040226       109.9401 
 1738   0.0000       4.041182       109.9661 
 1739   0.0000       4.042396       109.9992 
 1740   0.0000       4.045797       110.0917 
 1741   0.0000       4.048400       110.1626 
 1742   0.0000       4.049499       110.1925 
 1743   0.0000       4.051216       110.2392 
 1744   0.0000       4.053080       110.2899 
 1745   0.0000       4.053877       110.3116 
 1746   0.0000       4.057539       110.4113 
 1747   0.0000       4.059009       110.4512 
 1748   0.0000       4.060959       110.5043 
 1749   0.0000       4.062574       110.5483 
 1750   0.0000       4.064393       110.5978 
 1751   0.0000       4.066373       110.6516 
 1752   0.0000       4.067873       110.6924 
 1753   0.0000       4.070456       110.7627 
 1754   0.0000       4.070998       110.7775 
 1755   0.0000       4.071410       110.7887 
 1756   0.0000       4.074502       110.8728 
 1757   0.0000       4.076058       110.9152 
 1758   0.0000       4.078059       110.9696 
 1759   0.0000       4.080449       111.0347 
 1760   0.0000       4.082555       111.0920 
 1761   0.0000       4.084389       111.1419 
 1762   0.0000       4.086202       111.1912 
 1763   0.0000       4.087635       111.2302 
 1764   0.0000       4.092061       111.3506 
 1765   0.0000       4.094347       111.4128 
 1766   0.0000       4.097989       111.5119 
 1767   0.0000       4.099226       111.5456 
 1768   0.0000       4.100755       111.5872 
 1769   0.0000       4.103654       111.6661 
 1770   0.0000       4.104318       111.6842 
 1771   0.0000       4.108155       111.7886 
 1772   0.0000       4.109182       111.8165 
 1773   0.0000       4.110864       111.8623 
 1774   0.0000       4.111662       111.8840 
 1775   0.0000       4.116387       112.0126 
 1776   0.0000       4.119953       112.1096 
 1777   0.0000       4.122007       112.1655 
 1778   0.0000       4.123516       112.2066 
 1779   0.0000       4.126527       112.2885 
 1780   0.0000       4.128031       112.3294 
 1781   0.0000       4.131347       112.4197 
 1782   0.0000       4.132848       112.4605 
 1783   0.0000       4.135332       112.5281 
 1784   0.0000       4.139199       112.6333 
 1785   0.0000       4.140538       112.6698 
 1786   0.0000       4.143121       112.7401 
 1787   0.0000       4.146902       112.8429 
 1788   0.0000       4.150560       112.9425 
 1789   0.0000       4.152659       112.9996 
 1790   0.0000       4.156241       113.0971 
 1791   0.0000       4.160563       113.2147 
 1792   0.0000       4.161510       113.2405 
 1793   0.0000       4.164110       113.3112 
 1794   0.0000       4.166724       113.3823 
 1795   0.0000       4.169230       113.4505 
 1796   0.0000       4.171277       113.5062 
 1797   0.0000       4.171607       113.5152 
 1798   0.0000       4.175702       113.6266 
 1799   0.0000       4.179103       113.7192 
 1800   0.0000       4.182325       113.8068 
 1801   0.0000       4.185259       113.8867 
 1802   0.0000       4.185766       113.9005 
 1803   0.0000       4.189921       114.0135 
 1804   0.0000       4.190859       114.0391 
 1805   0.0000       4.196156       114.1832 
 1806   0.0000       4.198599       114.2497 
 1807   0.0000       4.200123       114.2912 
 1808   0.0000       4.201709       114.3343 
 1809   0.0000       4.204430       114.4084 
 1810   0.0000       4.207310       114.4867 
 1811   0.0000       4.209803       114.5546 
 1812   0.0000       4.213275       114.6490 
 1813   0.0000       4.215178       114.7008 
 1814   0.0000       4.215744       114.7162 
 1815   0.0000       4.218064       114.7793 
 1816   0.0000       4.221098       114.8619 
 1817   0.0000       4.222528       114.9008 
 1818   0.0000       4.226303       115.0036 
 1819   0.0000       4.232934       115.1840 
 1820   0.0000       4.235294       115.2482 
 1821   0.0000       4.237968       115.3210 
 1822   0.0000       4.239933       115.3744 
 1823   0.0000       4.241688       115.4222 
 1824   0.0000       4.245324       115.5211 
 1825   0.0000       4.246548       115.5545 
 1826   0.0000       4.249440       115.6331 
 1827   0.0000       4.252402       115.7137 
 1828   0.0000       4.254551       115.7722 
 1829   0.0000       4.255853       115.8076 
 1830   0.0000       4.260732       115.9404 
 1831   0.0000       4.261810       115.9698 
 1832   0.0000       4.266453       116.0961 
 1833   0.0000       4.268037       116.1392 
 1834   0.0000       4.272599       116.2633 
 1835   0.0000       4.274142       116.3053 
 1836   0.0000       4.278740       116.4304 
 1837   0.0000       4.282123       116.5225 
 1838   0.0000       4.283997       116.5735 
 1839   0.0000       4.286612       116.6446 
 1840   0.0000       4.288440       116.6944 
 1841   0.0000       4.294875       116.8695 
 1842   0.0000       4.298891       116.9788 
 1843   0.0000       4.300907       117.0336 
 1844   0.0000       4.305807       117.1670 
 1845   0.0000       4.307407       117.2105 
 1846   0.0000       4.308586       117.2426 
 1847   0.0000       4.312044       117.3367 
 1848   0.0000       4.315190       117.4223 
 1849   0.0000       4.321014       117.5808 
 1850   0.0000       4.322671       117.6259 
 1851   0.0000       4.327950       117.7695 
 1852   0.0000       4.329504       117.8118 
 1853   0.0000       4.339006       118.0704 
 1854   0.0000       4.344024       118.2069 
 1855   0.0000       4.349873       118.3661 
 1856   0.0000       4.351784       118.4181 
 1857   0.0000       4.352161       118.4283 
 1858   0.0000       4.359700       118.6335 
 1859   0.0000       4.366327       118.8138 
 1860   0.0000       4.367604       118.8486 
 1861   0.0000       4.373714       119.0148 
 1862   0.0000       4.379541       119.1734 
 1863   0.0000       4.383905       119.2921 
 1864   0.0000       4.391170       119.4898 
 1865   0.0000       4.392549       119.5273 
 1866   0.0000       4.393047       119.5409 
 1867   0.0000       4.399732       119.7228 
 1868   0.0000       4.403007       119.8119 
 1869   0.0000       4.409826       119.9975 
 1870   0.0000       4.413303       120.0921 
 1871   0.0000       4.415079       120.1404 
 1872   0.0000       4.424877       120.4070 
 1873   0.0000       4.426075       120.4396 
 1874   0.0000       4.434355       120.6649 
 1875   0.0000       4.438495       120.7776 
 1876   0.0000       4.440565       120.8339 
 1877   0.0000       4.446437       120.9937 
 1878   0.0000       4.448435       121.0481 
 1879   0.0000       4.453945       121.1980 
 1880   0.0000       4.457008       121.2814 
 1881   0.0000       4.464011       121.4719 
 1882   0.0000       4.467749       121.5736 
 1883   0.0000       4.476423       121.8097 
 1884   0.0000       4.477491       121.8387 
 1885   0.0000       4.485074       122.0451 
 1886   0.0000       4.488261       122.1318 
 1887   0.0000       4.494965       122.3142 
 1888   0.0000       4.502293       122.5136 
 1889   0.0000       4.505714       122.6067 
 1890   0.0000       4.509536       122.7107 
 1891   0.0000       4.510245       122.7300 
 1892   0.0000       4.517333       122.9229 
 1893   0.0000       4.521581       123.0385 
 1894   0.0000       4.529459       123.2529 
 1895   0.0000       4.533122       123.3525 
 1896   0.0000       4.536853       123.4541 
 1897   0.0000       4.542419       123.6055 
 1898   0.0000       4.547784       123.7515 
 1899   0.0000       4.550197       123.8171 
 1900   0.0000       4.553254       123.9003 
 1901   0.0000       4.559136       124.0604 
 1902   0.0000       4.559391       124.0673 
 1903   0.0000       4.565392       124.2306 
 1904   0.0000       4.582477       124.6955 
 1905   0.0000       4.590489       124.9136 
 1906   0.0000       4.596529       125.0779 
 1907   0.0000       4.597917       125.1157 
 1908   0.0000       4.603217       125.2599 
 1909   0.0000       4.614136       125.5570 
 1910   0.0000       4.624896       125.8498 
 1911   0.0000       4.632991       126.0701 
 1912   0.0000       4.633568       126.0858 
 1913   0.0000       4.640504       126.2745 
 1914   0.0000       4.644971       126.3961 
 1915   0.0000       4.648333       126.4876 
 1916   0.0000       4.649481       126.5188 
 1917   0.0000       4.656643       126.7137 
 1918   0.0000       4.658823       126.7730 
 1919   0.0000       4.667101       126.9983 
 1920   0.0000       4.669797       127.0716 
 1921   0.0000       4.671788       127.1258 
 1922   0.0000       4.673331       127.1678 
 1923   0.0000       4.677806       127.2896 
 1924   0.0000       4.682562       127.4190 
 1925   0.0000       4.690945       127.6471 
 1926   0.0000       4.695155       127.7617 
 1927   0.0000       4.696287       127.7925 
 1928   0.0000       4.698796       127.8607 
 1929   0.0000       4.702064       127.9497 
 1930   0.0000       4.708994       128.1382 
 1931   0.0000       4.710998       128.1928 
 1932   0.0000       4.713700       128.2663 
 1933   0.0000       4.716192       128.3341 
 1934   0.0000       4.716552       128.3439 
 1935   0.0000       4.720009       128.4380 
 1936   0.0000       4.722187       128.4972 
 1937   0.0000       4.724754       128.5671 
 1938   0.0000       4.726989       128.6279 
 1939   0.0000       4.729804       128.7045 
 1940   0.0000       4.729957       128.7087 
 1941   0.0000       4.734911       128.8435 
 1942   0.0000       4.737029       128.9011 
 1943   0.0000       4.738411       128.9387 
 1944   0.0000       4.743448       129.0758 
 1945   0.0000       4.744545       129.1056 
 1946   0.0000       4.746164       129.1497 
 1947   0.0000       4.747476       129.1854 
 1948   0.0000       4.751683       129.2999 
 1949   0.0000       4.751883       129.3053 
 1950   0.0000       4.753912       129.3605 
 1951   0.0000       4.755242       129.3967 
 1952   0.0000       4.762151       129.5847 
 1953   0.0000       4.764397       129.6458 
 1954   0.0000       4.769015       129.7715 
 1955   0.0000       4.771480       129.8386 
 1956   0.0000       4.773819       129.9022 
 1957   0.0000       4.779939       130.0688 
 1958   0.0000       4.781782       130.1189 
 1959   0.0000       4.783662       130.1701 
 1960   0.0000       4.788281       130.2957 
 1961   0.0000       4.789443       130.3274 
 1962   0.0000       4.792462       130.4095 
 1963   0.0000       4.795056       130.4801 
 1964   0.0000       4.796421       130.5172 
 1965   0.0000       4.798115       130.5633 
 1966   0.0000       4.800141       130.6185 
 1967   0.0000       4.803936       130.7217 
 1968   0.0000       4.806457       130.7903 
 1969   0.0000       4.807656       130.8230 
 1970   0.0000       4.812888       130.9653 
 1971   0.0000       4.816601       131.0664 
 1972   0.0000       4.820187       131.1640 
 1973   0.0000       4.822597       131.2295 
 1974   0.0000       4.825494       131.3084 
 1975   0.0000       4.826632       131.3393 
 1976   0.0000       4.827358       131.3591 
 1977   0.0000       4.829066       131.4056 
 1978   0.0000       4.836401       131.6052 
 1979   0.0000       4.837023       131.6221 
 1980   0.0000       4.839782       131.6972 
 1981   0.0000       4.841788       131.7517 
 1982   0.0000       4.843618       131.8015 
 1983   0.0000       4.844089       131.8144 
 1984   0.0000       4.851348       132.0119 
 1985   0.0000       4.852575       132.0453 
 1986   0.0000       4.852865       132.0532 
 1987   0.0000       4.854845       132.1070 
 1988   0.0000       4.855583       132.1271 
 1989   0.0000       4.860158       132.2516 
 1990   0.0000       4.862602       132.3181 
 1991   0.0000       4.864967       132.3825 
 1992   0.0000       4.870347       132.5289 
 1993   0.0000       4.872035       132.5748 
 1994   0.0000       4.874439       132.6402 
 1995   0.0000       4.875151       132.6596 
 1996   0.0000       4.878217       132.7430 
 1997   0.0000       4.879555       132.7794 
 1998   0.0000       4.884946       132.9261 
 1999   0.0000       4.890996       133.0908 
 2000   0.0000       4.892593       133.1342 
 2001   0.0000       4.893682       133.1639 
 2002   0.0000       4.895913       133.2246 
 2003   0.0000       4.900441       133.3478 
 2004   0.0000       4.905181       133.4768 
 2005   0.0000       4.910263       133.6151 
 2006   0.0000       4.910744       133.6281 
 2007   0.0000       4.914808       133.7387 
 2008   0.0000       4.917172       133.8031 
 2009   0.0000       4.919449       133.8650 
 2010   0.0000       4.921335       133.9163 
 2011   0.0000       4.924997       134.0160 
 2012   0.0000       4.926562       134.0586 
 2013   0.0000       4.938743       134.3900 
 2014   0.0000       4.942502       134.4923 
 2015   0.0000       4.943679       134.5244 
 2016   0.0000       4.946220       134.5935 
 2017   0.0000       4.950619       134.7132 
 2018   0.0000       4.952111       134.7538 
 2019   0.0000       4.957689       134.9056 
 2020   0.0000       4.959535       134.9558 
 2021   0.0000       4.961258       135.0027 
 2022   0.0000       4.966415       135.1430 
 2023   0.0000       4.971495       135.2813 
 2024   0.0000       4.975000       135.3766 
 2025   0.0000       4.978927       135.4835 
 2026   0.0000       4.983125       135.5977 
 2027   0.0000       4.983898       135.6188 
 2028   0.0000       4.984244       135.6282 
 2029   0.0000       4.987355       135.7128 
 2030   0.0000       4.996646       135.9656 
 2031   0.0000       5.000992       136.0839 
 2032   0.0000       5.001813       136.1063 
 2033   0.0000       5.003481       136.1516 
 2034   0.0000       5.008366       136.2846 
 2035   0.0000       5.013099       136.4134 
 2036   0.0000       5.015320       136.4738 
 2037   0.0000       5.024640       136.7274 
 2038   0.0000       5.028606       136.8353 
 2039   0.0000       5.030730       136.8931 
 2040   0.0000       5.035911       137.0341 
 2041   0.0000       5.039475       137.1311 
 2042   0.0000       5.043344       137.2364 
 2043   0.0000       5.046661       137.3266 
 2044   0.0000       5.047372       137.3460 
 2045   0.0000       5.052413       137.4832 
 2046   0.0000       5.056220       137.5867 
 2047   0.0000       5.058768       137.6561 
 2048   0.0000       5.063156       137.7755 
 2049   0.0000       5.065871       137.8494 
 2050   0.0000       5.072171       138.0208 
 2051   0.0000       5.075642       138.1152 
 2052   0.0000       5.082919       138.3132 
 2053   0.0000       5.088425       138.4631 
 2054   0.0000       5.090411       138.5171 
 2055   0.0000       5.094168       138.6194 
 2056   0.0000       5.096235       138.6756 
 2057   0.0000       5.099018       138.7513 
 2058   0.0000       5.104092       138.8894 
 2059   0.0000       5.107545       138.9834 
 2060   0.0000       5.109075       139.0250 
 2061   0.0000       5.114536       139.1736 
 2062   0.0000       5.115666       139.2044 
 2063   0.0000       5.120930       139.3476 
 2064   0.0000       5.124342       139.4404 
 2065   0.0000       5.128658       139.5579 
 2066   0.0000       5.134775       139.7243 
 2067   0.0000       5.140120       139.8698 
 2068   0.0000       5.149677       140.1298 
 2069   0.0000       5.151402       140.1768 
 2070   0.0000       5.154085       140.2498 
 2071   0.0000       5.156472       140.3147 
 2072   0.0000       5.162488       140.4784 
 2073   0.0000       5.169659       140.6736 
 2074   0.0000       5.172751       140.7577 
 2075   0.0000       5.188079       141.1748 
 2076   0.0000       5.196553       141.4054 
 2077   0.0000       5.197923       141.4427 
 2078   0.0000       5.205260       141.6423 
 2079   0.0000       5.210787       141.7927 
 2080   0.0000       5.214603       141.8966 
 2081   0.0000       5.222581       142.1136 
 2082   0.0000       5.225428       142.1911 
 2083   0.0000       5.232436       142.3818 
 2084   0.0000       5.236802       142.5006 
 2085   0.0000       5.240608       142.6042 
 2086   0.0000       5.243321       142.6780 
 2087   0.0000       5.253121       142.9447 
 2088   0.0000       5.254626       142.9856 
 2089   0.0000       5.270401       143.4149 
 2090   0.0000       5.272573       143.4740 
 2091   0.0000       5.282734       143.7505 
 2092   0.0000       5.286579       143.8551 
 2093   0.0000       5.289183       143.9260 
 2094   0.0000       5.294165       144.0616 
 2095   0.0000       5.297568       144.1542 
 2096   0.0000       5.303329       144.3109 
 2097   0.0000       5.308806       144.4600 
 2098   0.0000       5.319765       144.7582 
 2099   0.0000       5.320687       144.7833 
 2100   0.0000       5.325732       144.9205 
 2101   0.0000       5.330080       145.0388 
 2102   0.0000       5.332979       145.1177 
 2103   0.0000       5.338286       145.2621 
 2104   0.0000       5.342095       145.3658 
 2105   0.0000       5.344208       145.4233 
 2106   0.0000       5.345964       145.4711 
 2107   0.0000       5.358809       145.8206 
 2108   0.0000       5.382337       146.4608 
 2109   0.0000       5.389678       146.6606 
 2110   0.0000       5.394344       146.7876 
 2111   0.0000       5.396512       146.8465 
 2112   0.0000       5.404130       147.0538 
 2113   0.0000       5.407504       147.1457 
 2114   0.0000       5.413826       147.3177 
 2115   0.0000       5.428883       147.7274 
 2116   0.0000       5.437578       147.9640 
 2117   0.0000       5.456309       148.4737 
 2118   0.0000       5.459206       148.5526 
 2119   0.0000       5.464535       148.6976 
 2120   0.0000       5.465447       148.7224 
 2121   0.0000       5.475071       148.9843 
 2122   0.0000       5.488703       149.3552 
 2123   0.0000       5.498087       149.6106 
 2124   0.0000       5.514188       150.0487 
 2125   0.0000       5.519896       150.2040 
 2126   0.0000       5.537042       150.6706 
 2127   0.0000       5.541023       150.7789 
 2128   0.0000       5.545219       150.8931 
 2129   0.0000       5.563103       151.3797 
 2130   0.0000       5.566450       151.4708 
 2131   0.0000       5.571046       151.5959 
 2132   0.0000       5.576462       151.7433 
 2133   0.0000       5.591675       152.1572 
 2134   0.0000       5.599753       152.3770 
 2135   0.0000       5.610054       152.6573 
 2136   0.0000       5.623959       153.0357 
 2137   0.0000       5.630331       153.2091 
 2138   0.0000       5.636472       153.3762 
 2139   0.0000       5.654147       153.8572 
 2140   0.0000       5.670415       154.2998 
 2141   0.0000       5.672652       154.3607 
 2142   0.0000       5.698942       155.0761 
 2143   0.0000       5.703954       155.2125 
 2144   0.0000       5.722553       155.7186 
 2145   0.0000       5.728000       155.8668 
 2146   0.0000       5.729703       155.9132 
 2147   0.0000       5.738572       156.1545 
 2148   0.0000       5.742091       156.2502 
 2149   0.0000       5.756277       156.6363 
 2150   0.0000       5.762356       156.8017 
 2151   0.0000       5.766969       156.9272 
 2152   0.0000       5.776237       157.1794 
 2153   0.0000       5.786424       157.4566 
 2154   0.0000       5.788100       157.5022 
 2155   0.0000       5.791132       157.5847 
 2156   0.0000       5.796004       157.7173 
 2157   0.0000       5.796890       157.7414 
 2158   0.0000       5.801989       157.8801 
 2159   0.0000       5.803911       157.9325 
 2160   0.0000       5.814611       158.2236 
 2161   0.0000       5.821270       158.4048 
 2162   0.0000       5.830705       158.6616 
 2163   0.0000       5.835170       158.7831 
 2164   0.0000       5.848877       159.1560 
 2165   0.0000       5.866382       159.6324 
 2166   0.0000       5.873382       159.8228 
 2167   0.0000       5.880005       160.0031 
 2168   0.0000       5.903757       160.6494 
 2169   0.0000       5.914103       160.9309 
 2170   0.0000       5.931947       161.4165 
 2171   0.0000       5.944683       161.7631 
 2172   0.0000       5.945609       161.7883 
 2173   0.0000       5.948909       161.8780 
 2174   0.0000       5.955034       162.0447 
 2175   0.0000       5.959617       162.1694 
 2176   0.0000       5.963682       162.2800 
 2177   0.0000       5.969317       162.4334 
 2178   0.0000       5.979754       162.7174 
 2179   0.0000       5.985498       162.8737 
 2180   0.0000       5.990876       163.0200 
 2181   0.0000       5.994717       163.1246 
 2182   0.0000       6.010650       163.5581 
 2183   0.0000       6.016119       163.7069 
 2184   0.0000       6.018149       163.7621 
 2185   0.0000       6.021714       163.8592 
 2186   0.0000       6.024916       163.9463 
 2187   0.0000       6.025623       163.9655 
 2188   0.0000       6.027219       164.0090 
 2189   0.0000       6.031366       164.1218 
 2190   0.0000       6.033337       164.1754 
 2191   0.0000       6.035294       164.2287 
 2192   0.0000       6.036820       164.2702 
 2193   0.0000       6.037370       164.2852 
 2194   0.0000       6.039192       164.3348 
 2195   0.0000       6.045823       164.5152 
 2196   0.0000       6.047007       164.5474 
 2197   0.0000       6.051019       164.6566 
 2198   0.0000       6.052789       164.7047 
 2199   0.0000       6.056013       164.7925 
 2200   0.0000       6.057225       164.8255 
 2201   0.0000       6.061723       164.9479 
 2202   0.0000       6.062700       164.9744 
 2203   0.0000       6.071397       165.2111 
 2204   0.0000       6.077138       165.3673 
 2205   0.0000       6.078611       165.4074 
 2206   0.0000       6.079655       165.4358 
 2207   0.0000       6.087407       165.6468 
 2208   0.0000       6.088842       165.6858 
 2209   0.0000       6.093538       165.8136 
 2210   0.0000       6.095807       165.8753 
 2211   0.0000       6.097622       165.9247 
 2212   0.0000       6.100948       166.0152 
 2213   0.0000       6.103227       166.0772 
 2214   0.0000       6.108099       166.2098 
 2215   0.0000       6.109877       166.2582 
 2216   0.0000       6.117870       166.4757 
 2217   0.0000       6.120311       166.5421 
 2218   0.0000       6.130011       166.8061 
 2219   0.0000       6.133910       166.9122 
 2220   0.0000       6.145614       167.2306 
 2221   0.0000       6.148727       167.3154 
 2222   0.0000       6.159627       167.6120 
 2223   0.0000       6.162088       167.6789 
 2224   0.0000       6.168450       167.8521 
 2225   0.0000       6.174296       168.0111 
 2226   0.0000       6.182757       168.2414 
 2227   0.0000       6.189706       168.4305 
 2228   0.0000       6.192574       168.5085 
 2229   0.0000       6.199004       168.6835 
 2230   0.0000       6.201016       168.7382 
 2231   0.0000       6.206643       168.8913 
 2232   0.0000       6.208796       168.9499 
 2233   0.0000       6.217160       169.1775 
 2234   0.0000       6.225690       169.4096 
 2235   0.0000       6.229467       169.5124 
 2236   0.0000       6.241923       169.8514 
 2237   0.0000       6.245965       169.9614 
 2238   0.0000       6.261231       170.3768 
 2239   0.0000       6.265616       170.4961 
 2240   0.0000       6.273448       170.7092 
 2241   0.0000       6.277296       170.8139 
 2242   0.0000       6.284986       171.0232 
 2243   0.0000       6.289801       171.1542 
 2244   0.0000       6.292055       171.2155 
 2245   0.0000       6.305138       171.5715 
 2246   0.0000       6.328429       172.2053 
 2247   0.0000       6.333025       172.3304 
 2248   0.0000       6.341613       172.5641 
 2249   0.0000       6.346495       172.6969 
 2250   0.0000       6.350038       172.7933 
 2251   0.0000       6.361982       173.1183 
 2252   0.0000       6.363671       173.1643 
 2253   0.0000       6.369824       173.3317 
 2254   0.0000       6.371957       173.3898 
 2255   0.0000       6.373489       173.4314 
 2256   0.0000       6.385429       173.7564 
 2257   0.0000       6.387412       173.8103 
 2258   0.0000       6.390897       173.9052 
 2259   0.0000       6.403270       174.2418 
 2260   0.0000       6.405980       174.3156 
 2261   0.0000       6.410656       174.4428 
 2262   0.0000       6.415188       174.5662 
 2263   0.0000       6.419487       174.6831 
 2264   0.0000       6.427496       174.9011 
 2265   0.0000       6.432723       175.0433 
 2266   0.0000       6.438525       175.2012 
 2267   0.0000       6.440428       175.2529 
 2268   0.0000       6.441706       175.2877 
 2269   0.0000       6.453394       175.6058 
 2270   0.0000       6.462825       175.8624 
 2271   0.0000       6.464126       175.8978 
 2272   0.0000       6.480103       176.3326 
 2273   0.0000       6.485384       176.4763 
 2274   0.0000       6.501875       176.9250 
 2275   0.0000       6.503458       176.9681 
 2276   0.0000       6.513879       177.2517 
 2277   0.0000       6.515992       177.3092 
 2278   0.0000       6.520050       177.4196 
 2279   0.0000       6.521855       177.4687 
 2280   0.0000       6.525633       177.5715 
 2281   0.0000       6.533572       177.7875 
 2282   0.0000       6.535565       177.8418 
 2283   0.0000       6.537467       177.8935 
 2284   0.0000       6.540564       177.9778 
 2285   0.0000       6.542412       178.0281 
 2286   0.0000       6.543860       178.0675 
 2287   0.0000       6.544916       178.0962 
 2288   0.0000       6.550019       178.2351 
 2289   0.0000       6.555932       178.3960 
 2290   0.0000       6.557302       178.4333 
 2291   0.0000       6.565187       178.6478 
 2292   0.0000       6.567567       178.7126 
 2293   0.0000       6.570237       178.7852 
 2294   0.0000       6.572771       178.8542 
 2295   0.0000       6.575328       178.9238 
 2296   0.0000       6.577892       178.9936 
 2297   0.0000       6.580936       179.0764 
 2298   0.0000       6.584703       179.1789 
 2299   0.0000       6.585523       179.2012 
 2300   0.0000       6.589650       179.3135 
 2301   0.0000       6.591295       179.3583 
 2302   0.0000       6.595117       179.4623 
 2303   0.0000       6.599643       179.5854 
 2304   0.0000       6.600890       179.6194 
 2305   0.0000       6.604206       179.7096 
 2306   0.0000       6.605677       179.7496 
 2307   0.0000       6.610201       179.8727 
 2308   0.0000       6.611656       179.9123 
 2309   0.0000       6.614305       179.9844 
 2310   0.0000       6.615818       180.0256 
 2311   0.0000       6.618384       180.0954 
 2312   0.0000       6.619946       180.1379 
 2313   0.0000       6.622955       180.2198 
 2314   0.0000       6.624585       180.2641 
 2315   0.0000       6.625944       180.3011 
 2316   0.0000       6.629618       180.4011 
 2317   0.0000       6.631627       180.4557 
 2318   0.0000       6.632975       180.4924 
 2319   0.0000       6.633906       180.5178 
 2320   0.0000       6.635894       180.5719 
 2321   0.0000       6.637169       180.6065 
 2322   0.0000       6.640114       180.6867 
 2323   0.0000       6.643514       180.7792 
 2324   0.0000       6.644349       180.8019 
 2325   0.0000       6.645428       180.8313 
 2326   0.0000       6.646456       180.8593 
 2327   0.0000       6.655006       181.0919 
 2328   0.0000       6.655632       181.1090 
 2329   0.0000       6.658674       181.1917 
 2330   0.0000       6.660826       181.2503 
 2331   0.0000       6.662187       181.2873 
 2332   0.0000       6.662422       181.2937 
 2333   0.0000       6.665358       181.3736 
 2334   0.0000       6.666579       181.4068 
 2335   0.0000       6.667823       181.4407 
 2336   0.0000       6.672098       181.5570 
 2337   0.0000       6.672561       181.5696 
 2338   0.0000       6.676708       181.6825 
 2339   0.0000       6.678095       181.7202 
 2340   0.0000       6.679990       181.7718 
 2341   0.0000       6.683079       181.8558 
 2342   0.0000       6.684895       181.9052 
 2343   0.0000       6.686168       181.9399 
 2344   0.0000       6.687692       181.9814 
 2345   0.0000       6.688735       182.0097 
 2346   0.0000       6.689379       182.0273 
 2347   0.0000       6.691666       182.0895 
 2348   0.0000       6.692956       182.1246 
 2349   0.0000       6.693731       182.1457 
 2350   0.0000       6.695629       182.1973 
 2351   0.0000       6.697543       182.2494 
 2352   0.0000       6.698710       182.2812 
 2353   0.0000       6.700906       182.3409 
 2354   0.0000       6.702040       182.3718 
 2355   0.0000       6.702571       182.3862 
 2356   0.0000       6.704368       182.4351 
 2357   0.0000       6.706736       182.4996 
 2358   0.0000       6.708491       182.5473 
 2359   0.0000       6.711541       182.6303 
 2360   0.0000       6.712971       182.6692 
 2361   0.0000       6.713576       182.6857 
 2362   0.0000       6.716046       182.7529 
 2363   0.0000       6.717533       182.7934 
 2364   0.0000       6.719380       182.8436 
 2365   0.0000       6.722226       182.9211 
 2366   0.0000       6.722517       182.9290 
 2367   0.0000       6.725933       183.0219 
 2368   0.0000       6.727219       183.0569 
 2369   0.0000       6.728640       183.0956 
 2370   0.0000       6.732825       183.2095 
 2371   0.0000       6.735775       183.2897 
 2372   0.0000       6.739529       183.3919 
 2373   0.0000       6.739902       183.4021 
 2374   0.0000       6.742849       183.4822 
 2375   0.0000       6.743361       183.4962 
 2376   0.0000       6.746837       183.5908 
 2377   0.0000       6.747777       183.6164 
 2378   0.0000       6.750124       183.6802 
 2379   0.0000       6.754063       183.7874 
 2380   0.0000       6.755290       183.8208 
 2381   0.0000       6.757222       183.8734 
 2382   0.0000       6.759796       183.9434 
 2383   0.0000       6.761241       183.9827 
 2384   0.0000       6.763680       184.0491 
 2385   0.0000       6.765413       184.0962 
 2386   0.0000       6.767667       184.1576 
 2387   0.0000       6.769479       184.2069 
 2388   0.0000       6.770233       184.2274 
 2389   0.0000       6.774247       184.3366 
 2390   0.0000       6.776578       184.4001 
 2391   0.0000       6.777522       184.4258 
 2392   0.0000       6.779294       184.4740 
 2393   0.0000       6.782611       184.5642 
 2394   0.0000       6.783618       184.5916 
 2395   0.0000       6.786024       184.6571 
 2396   0.0000       6.787527       184.6980 
 2397   0.0000       6.790788       184.7867 
 2398   0.0000       6.792169       184.8243 
 2399   0.0000       6.794511       184.8880 
 2400   0.0000       6.798895       185.0074 
 2401   0.0000       6.801763       185.0854 
 2402   0.0000       6.802205       185.0974 
 2403   0.0000       6.803995       185.1461 
 2404   0.0000       6.807646       185.2455 
 2405   0.0000       6.808951       185.2810 
 2406   0.0000       6.813761       185.4119 
 2407   0.0000       6.817830       185.5226 
 2408   0.0000       6.818710       185.5465 
 2409   0.0000       6.822609       185.6526 
 2410   0.0000       6.825052       185.7191 
 2411   0.0000       6.825696       185.7366 
 2412   0.0000       6.829573       185.8421 
 2413   0.0000       6.830010       185.8540 
 2414   0.0000       6.832744       185.9284 
 2415   0.0000       6.835099       185.9925 
 2416   0.0000       6.835679       186.0083 
 2417   0.0000       6.839660       186.1166 
 2418   0.0000       6.841547       186.1680 
 2419   0.0000       6.843046       186.2087 
 2420   0.0000       6.846703       186.3083 
 2421   0.0000       6.849668       186.3889 
 2422   0.0000       6.852440       186.4644 
 2423   0.0000       6.854477       186.5198 
 2424   0.0000       6.856962       186.5874 
 2425   0.0000       6.859918       186.6679 
 2426   0.0000       6.863865       186.7753 
 2427   0.0000       6.865485       186.8193 
 2428   0.0000       6.868692       186.9066 
 2429   0.0000       6.869842       186.9379 
 2430   0.0000       6.871406       186.9805 
 2431   0.0000       6.879682       187.2057 
 2432   0.0000       6.881698       187.2605 
 2433   0.0000       6.886146       187.3816 
 2434   0.0000       6.887362       187.4146 
 2435   0.0000       6.890609       187.5030 
 2436   0.0000       6.892067       187.5427 
 2437   0.0000       6.898154       187.7083 
 2438   0.0000       6.904180       187.8723 
 2439   0.0000       6.905260       187.9017 
 2440   0.0000       6.911673       188.0762 
 2441   0.0000       6.912046       188.0863 
 2442   0.0000       6.914938       188.1650 
 2443   0.0000       6.917437       188.2330 
 2444   0.0000       6.921189       188.3351 
 2445   0.0000       6.929165       188.5522 
 2446   0.0000       6.933074       188.6585 
 2447   0.0000       6.934585       188.6997 
 2448   0.0000       6.938347       188.8020 
 2449   0.0000       6.941629       188.8913 
 2450   0.0000       6.944033       188.9568 
 2451   0.0000       6.946373       189.0204 
 2452   0.0000       6.951611       189.1629 
 2453   0.0000       6.956709       189.3017 
 2454   0.0000       6.957851       189.3327 
 2455   0.0000       6.962222       189.4517 
 2456   0.0000       6.964250       189.5069 
 2457   0.0000       6.966661       189.5725 
 2458   0.0000       6.974717       189.7917 
 2459   0.0000       6.979950       189.9341 
 2460   0.0000       6.981804       189.9845 
 2461   0.0000       6.985682       190.0901 
 2462   0.0000       6.995366       190.3536 
 2463   0.0000       6.996423       190.3823 
 2464   0.0000       7.002750       190.5545 
 2465   0.0000       7.003603       190.5777 
 2466   0.0000       7.010584       190.7677 
 2467   0.0000       7.011036       190.7800 
 2468   0.0000       7.016855       190.9383 
 2469   0.0000       7.021144       191.0550 
 2470   0.0000       7.023570       191.1211 
 2471   0.0000       7.032030       191.3513 
 2472   0.0000       7.037096       191.4891 
 2473   0.0000       7.039283       191.5486 
 2474   0.0000       7.041653       191.6131 
 2475   0.0000       7.046302       191.7396 
 2476   0.0000       7.052905       191.9193 
 2477   0.0000       7.068644       192.3476 
 2478   0.0000       7.073716       192.4856 
 2479   0.0000       7.081469       192.6966 
 2480   0.0000       7.096740       193.1121 
 2481   0.0000       7.108110       193.4215 
 2482   0.0000       7.111021       193.5007 
 2483   0.0000       7.114266       193.5890 
 2484   0.0000       7.121482       193.7854 
 2485   0.0000       7.137381       194.2180 
 2486   0.0000       7.148121       194.5103 
 2487   0.0000       7.153340       194.6523 
 2488   0.0000       7.160983       194.8603 
 2489   0.0000       7.174495       195.2279 
 2490   0.0000       7.185418       195.5252 
 2491   0.0000       7.188880       195.6194 
 2492   0.0000       7.192754       195.7248 
 2493   0.0000       7.194786       195.7801 
 2494   0.0000       7.199789       195.9162 
 2495   0.0000       7.210557       196.2092 
 2496   0.0000       7.216138       196.3611 
 2497   0.0000       7.228872       196.7076 
 2498   0.0000       7.233175       196.8247 
 2499   0.0000       7.235431       196.8861 
 2500   0.0000       7.238035       196.9570 
 2501   0.0000       7.245443       197.1585 
 2502   0.0000       7.257385       197.4835 
 2503   0.0000       7.264222       197.6695 
 2504   0.0000       7.265988       197.7176 
 2505   0.0000       7.269364       197.8095 
 2506   0.0000       7.278486       198.0577 
 2507   0.0000       7.283512       198.1944 
 2508   0.0000       7.287425       198.3009 
 2509   0.0000       7.294654       198.4976 
 2510   0.0000       7.295459       198.5195 
 2511   0.0000       7.301558       198.6855 
 2512   0.0000       7.304859       198.7753 
 2513   0.0000       7.317169       199.1103 
 2514   0.0000       7.320000       199.1873 
 2515   0.0000       7.321905       199.2392 
 2516   0.0000       7.326564       199.3659 
 2517   0.0000       7.327926       199.4030 
 2518   0.0000       7.335038       199.5965 
 2519   0.0000       7.338291       199.6850 
 2520   0.0000       7.339703       199.7235 
 2521   0.0000       7.343288       199.8210 
 2522   0.0000       7.349790       199.9979 
 2523   0.0000       7.357262       200.2013 
 2524   0.0000       7.360678       200.2942 
 2525   0.0000       7.363749       200.3778 
 2526   0.0000       7.368707       200.5127 
 2527   0.0000       7.371551       200.5901 
 2528   0.0000       7.385492       200.9695 
 2529   0.0000       7.387714       201.0299 
 2530   0.0000       7.394269       201.2083 
 2531   0.0000       7.397291       201.2905 
 2532   0.0000       7.400922       201.3893 
 2533   0.0000       7.403450       201.4581 
 2534   0.0000       7.405704       201.5195 
 2535   0.0000       7.408897       201.6063 
 2536   0.0000       7.411821       201.6859 
 2537   0.0000       7.416760       201.8203 
 2538   0.0000       7.418810       201.8761 
 2539   0.0000       7.423166       201.9946 
 2540   0.0000       7.432901       202.2595 
 2541   0.0000       7.442704       202.5263 
 2542   0.0000       7.450881       202.7488 
 2543   0.0000       7.453207       202.8121 
 2544   0.0000       7.455262       202.8680 
 2545   0.0000       7.459996       202.9968 
 2546   0.0000       7.462043       203.0525 
 2547   0.0000       7.476541       203.4470 
 2548   0.0000       7.478919       203.5117 
 2549   0.0000       7.491556       203.8556 
 2550   0.0000       7.495131       203.9529 
 2551   0.0000       7.496432       203.9883 
 2552   0.0000       7.502416       204.1511 
 2553   0.0000       7.507659       204.2938 
 2554   0.0000       7.512143       204.4158 
 2555   0.0000       7.522984       204.7108 
 2556   0.0000       7.569119       205.9662 
 2557   0.0000       7.583020       206.3445 
 2558   0.0000       7.590727       206.5542 
 2559   0.0000       7.600193       206.8118 
 2560   0.0000       7.606155       206.9740 
 2561   0.0000       7.628142       207.5723 
 2562   0.0000       7.664084       208.5503 
 2563   0.0000       7.671917       208.7635 
 2564   0.0000       7.692811       209.3320 
 2565   0.0000       7.720283       210.0796 
 2566   0.0000       7.760273       211.1678 
 2567   0.0000       7.771610       211.4763 
 2568   0.0000       7.946856       216.2449 
 2569   0.0000       7.969037       216.8485 
 2570   0.0000       8.031199       218.5400 
 2571   0.0000       8.075536       219.7465 
 2572   0.0000       8.083150       219.9537 
 2573   0.0000       8.086277       220.0388 
 2574   0.0000       8.112769       220.7597 
 2575   0.0000       8.119065       220.9310 
 2576   0.0000       8.139821       221.4958 
 2577   0.0000       8.157184       221.9683 
 2578   0.0000       8.161040       222.0732 
 2579   0.0000       8.163634       222.1438 
 2580   0.0000       8.181361       222.6262 
 2581   0.0000       8.195081       222.9995 
 2582   0.0000       8.205419       223.2808 
 2583   0.0000       8.213891       223.5114 
 2584   0.0000       8.220216       223.6835 
 2585   0.0000       8.231933       224.0023 
 2586   0.0000       8.238424       224.1789 
 2587   0.0000       8.243218       224.3094 
 2588   0.0000       8.247405       224.4233 
 2589   0.0000       8.274561       225.1623 
 2590   0.0000       8.276040       225.2025 
 2591   0.0000       8.281875       225.3613 
 2592   0.0000       8.294263       225.6984 
 2593   0.0000       8.294800       225.7130 
 2594   0.0000       8.306808       226.0397 
 2595   0.0000       8.335984       226.8337 
 2596   0.0000       8.373163       227.8453 
 2597   0.0000       8.377930       227.9751 
 2598   0.0000       8.402912       228.6549 
 2599   0.0000       8.465776       230.3655 
 2600   0.0000      12.849893       349.6634 
 2601   0.0000      12.905090       351.1653 
 2602   0.0000      12.930488       351.8565 
 2603   0.0000      13.004322       353.8656 
 2604   0.0000      13.190580       358.9339 
 2605   0.0000      13.222098       359.7916 
 2606   0.0000      13.328752       362.6938 
 2607   0.0000      13.500214       367.3595 
 2608   0.0000      13.522859       367.9757 
 2609   0.0000      13.565637       369.1397 
 2610   0.0000      13.652723       371.5095 
 2611   0.0000      13.707391       372.9971 
 2612   0.0000      13.719501       373.3266 
 2613   0.0000      13.758059       374.3758 
 2614   0.0000      13.813069       375.8727 
 2615   0.0000      13.878816       377.6618 
 2616   0.0000      13.980659       380.4331 
 2617   0.0000      13.996641       380.8680 
 2618   0.0000      14.054720       382.4484 
 2619   0.0000      14.147904       384.9840 
 2620   0.0000      14.255836       387.9210 
 2621   0.0000      14.267465       388.2375 
 2622   0.0000      14.297053       389.0426 
 2623   0.0000      14.411496       392.1567 
 2624   0.0000      14.473749       393.8507 
 2625   0.0000      14.699932       400.0055 
 2626   0.0000      14.784565       402.3085 
 2627   0.0000      14.795962       402.6186 
 2628   0.0000      14.891707       405.2239 
 2629   0.0000      15.159440       412.5093 
 2630   0.0000      15.657068       426.0505 
 2631   0.0000      15.836861       430.9429 
 2632   0.0000      15.871490       431.8852 
 2633   0.0000      16.220463       441.3812 
 2634   0.0000      16.397636       446.2024 
 2635   0.0000      17.495438       476.0751 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.292934
   1 H :    0.198372
   2 H :    0.255621
   3 C :   -0.235090
   4 H :    0.229223
   5 H :    0.146051
   6 C :   -0.304945
   7 H :    0.150212
   8 H :    0.146278
   9 C :   -0.122074
  10 H :    0.198750
  11 H :    0.181838
  12 O :   -0.551142
  13 H :    0.174330
  14 O :   -0.469800
  15 H :    0.269925
  16 O :   -0.609442
  17 H :    0.326921
  18 H :    0.256114
  19 O :   -0.518428
  20 H :    0.255837
  21 H :    0.226382
  22 O :   -0.461296
  23 H :    0.240746
  24 H :    0.224074
  25 O :   -0.542400
  26 H :    0.260773
  27 H :    0.263449
  28 O :   -0.586995
  29 H :    0.222809
  30 H :    0.341852
  31 O :   -0.649573
  32 H :    0.315431
  33 H :    0.356630
  34 O :   -0.613483
  35 H :    0.241427
  36 H :    0.375292
  37 O :   -0.552789
  38 H :    0.240159
  39 H :    0.314741
  40 O :   -0.578836
  41 H :    0.220303
  42 H :    0.373237
  43 O :   -0.575713
  44 H :    0.310668
  45 H :    0.289045
  46 O :   -0.597122
  47 H :    0.287307
  48 H :    0.322591
  49 O :   -0.515482
  50 H :    0.202795
  51 H :    0.280429
  52 O :   -0.611964
  53 H :    0.355999
  54 H :    0.251827
  55 O :   -0.466616
  56 H :    0.284051
  57 H :    0.205497
  58 O :   -0.597790
  59 H :    0.222565
  60 H :    0.355618
  61 O :   -0.538938
  62 H :    0.294069
  63 H :    0.240013
  64 O :   -0.750853
  65 H :    0.365800
  66 H :    0.352270
  67 O :   -0.677112
  68 H :    0.355799
  69 H :    0.345090
  70 O :   -0.482389
  71 H :    0.174659
  72 H :    0.292334
  73 O :   -0.516135
  74 H :    0.275791
  75 H :    0.243342
  76 O :   -0.478753
  77 H :    0.288309
  78 H :    0.217823
  79 O :   -0.516781
  80 H :    0.259858
  81 H :    0.284270
  82 O :   -0.606846
  83 H :    0.321190
  84 H :    0.293578
  85 O :   -0.563919
  86 H :    0.280782
  87 H :    0.313644
  88 O :   -0.724269
  89 H :    0.355091
  90 H :    0.341419
  91 O :   -0.585272
  92 H :    0.298125
  93 H :    0.295229
  94 O :   -0.562086
  95 H :    0.305080
  96 H :    0.275015
  97 O :   -0.561845
  98 H :    0.286418
  99 H :    0.255602
 100 O :   -0.623909
 101 H :    0.340147
 102 H :    0.286173
 103 O :   -0.476538
 104 H :    0.260475
 105 H :    0.246996
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 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
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.576420
   1 H :    0.153552
   2 H :    0.111755
   3 C :   -0.347133
   4 H :    0.171001
   5 H :    0.157568
   6 C :   -0.465813
   7 H :    0.182448
   8 H :    0.166399
   9 C :   -0.637887
  10 H :    0.180776
  11 H :    0.181102
  12 O :    0.362191
  13 H :   -0.105936
  14 O :    0.255247
  15 H :   -0.082509
  16 O :    0.243289
  17 H :   -0.078110
  18 H :   -0.092063
  19 O :    0.258012
  20 H :   -0.072955
  21 H :   -0.167124
  22 O :    0.295723
  23 H :   -0.133306
  24 H :   -0.089334
  25 O :    0.299304
  26 H :   -0.120754
  27 H :   -0.210186
  28 O :    0.216713
  29 H :   -0.103999
  30 H :   -0.124607
  31 O :    0.181490
  32 H :   -0.093393
  33 H :   -0.036494
  34 O :    0.202098
  35 H :   -0.181489
  36 H :   -0.021086
  37 O :    0.206903
  38 H :   -0.172961
  39 H :   -0.071664
  40 O :    0.175961
  41 H :   -0.118932
  42 H :   -0.015791
  43 O :    0.227015
  44 H :   -0.072851
  45 H :   -0.084735
  46 O :    0.299751
  47 H :   -0.098464
  48 H :   -0.079926
  49 O :    0.274546
  50 H :   -0.126210
  51 H :   -0.204368
  52 O :    0.285958
  53 H :   -0.121253
  54 H :   -0.127453
  55 O :    0.268588
  56 H :   -0.029473
  57 H :   -0.158577
  58 O :    0.155790
  59 H :   -0.145671
  60 H :   -0.103129
  61 O :    0.241976
  62 H :   -0.119741
  63 H :   -0.166283
  64 O :    0.189575
  65 H :   -0.091509
  66 H :   -0.161906
  67 O :    0.182005
  68 H :   -0.009336
  69 H :   -0.036401
  70 O :    0.335910
  71 H :   -0.197048
  72 H :   -0.164926
  73 O :    0.269751
  74 H :   -0.114769
  75 H :   -0.174478
  76 O :    0.321668
  77 H :   -0.058592
  78 H :   -0.154050
  79 O :    0.303048
  80 H :   -0.133341
  81 H :   -0.111286
  82 O :    0.216965
  83 H :   -0.072283
  84 H :   -0.128695
  85 O :    0.230343
  86 H :   -0.093405
  87 H :   -0.050711
  88 O :    0.110634
  89 H :   -0.140975
  90 H :   -0.148142
  91 O :    0.188633
  92 H :   -0.083572
  93 H :   -0.126176
  94 O :    0.176752
  95 H :   -0.074185
  96 H :   -0.101620
  97 O :    0.210982
  98 H :   -0.192744
  99 H :   -0.139842
 100 O :    0.180346
 101 H :   -0.082634
 102 H :   -0.137475
 103 O :    0.269576
 104 H :   -0.134678
 105 H :   -0.068483
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 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

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.589274  s :     2.589274
      pz      :     0.846486  p :     2.545242
      px      :     0.872651
      py      :     0.826105
      dz2     :     0.176969  d :     0.989041
      dxz     :     0.176521
      dyz     :     0.202371
      dx2y2   :     0.178546
      dxy     :     0.254635
      f0      :     0.038551  f :     0.452863
      f+1     :     0.057945
      f-1     :     0.079061
      f+2     :     0.072074
      f-2     :     0.059391
      f+3     :     0.076921
      f-3     :     0.068921
  1 H s       :     0.672188  s :     0.672188
      pz      :     0.059630  p :     0.146477
      px      :     0.046927
      py      :     0.039919
      dz2     :     0.008547  d :     0.027783
      dxz     :     0.006946
      dyz     :     0.006064
      dx2y2   :     0.002213
      dxy     :     0.004013
  2 H s       :     0.678090  s :     0.678090
      pz      :     0.046888  p :     0.181420
      px      :     0.071515
      py      :     0.063017
      dz2     :     0.003211  d :     0.028735
      dxz     :     0.005694
      dyz     :     0.005456
      dx2y2   :     0.006616
      dxy     :     0.007757
  3 C s       :     2.571315  s :     2.571315
      pz      :     0.852051  p :     2.599340
      px      :     0.883909
      py      :     0.863380
      dz2     :     0.144706  d :     0.831668
      dxz     :     0.194489
      dyz     :     0.104922
      dx2y2   :     0.219490
      dxy     :     0.168062
      f0      :     0.041295  f :     0.344810
      f+1     :     0.045170
      f-1     :     0.028250
      f+2     :     0.055309
      f-2     :     0.051364
      f+3     :     0.078249
      f-3     :     0.045173
  4 H s       :     0.652855  s :     0.652855
      pz      :     0.041263  p :     0.149084
      px      :     0.038724
      py      :     0.069097
      dz2     :     0.004451  d :     0.027059
      dxz     :     0.001363
      dyz     :     0.007246
      dx2y2   :     0.006410
      dxy     :     0.007588
  5 H s       :     0.653995  s :     0.653995
      pz      :     0.071926  p :     0.157314
      px      :     0.046048
      py      :     0.039340
      dz2     :     0.010833  d :     0.031124
      dxz     :     0.009597
      dyz     :     0.008365
      dx2y2   :     0.001275
      dxy     :     0.001054
  6 C s       :     2.558662  s :     2.558662
      pz      :     0.854778  p :     2.604041
      px      :     0.868604
      py      :     0.880658
      dz2     :     0.182358  d :     0.926014
      dxz     :     0.163192
      dyz     :     0.154032
      dx2y2   :     0.196665
      dxy     :     0.229767
      f0      :     0.045172  f :     0.377097
      f+1     :     0.023680
      f-1     :     0.065142
      f+2     :     0.044217
      f-2     :     0.057753
      f+3     :     0.086787
      f-3     :     0.054346
  7 H s       :     0.638864  s :     0.638864
      pz      :     0.040515  p :     0.150599
      px      :     0.056655
      py      :     0.053429
      dz2     :     0.004296  d :     0.028088
      dxz     :     0.003428
      dyz     :     0.005343
      dx2y2   :     0.008288
      dxy     :     0.006733
  8 H s       :     0.642620  s :     0.642620
      pz      :     0.071524  p :     0.159739
      px      :     0.043039
      py      :     0.045176
      dz2     :     0.010328  d :     0.031242
      dxz     :     0.008610
      dyz     :     0.009400
      dx2y2   :     0.001309
      dxy     :     0.001595
  9 C s       :     2.582750  s :     2.582750
      pz      :     0.889541  p :     2.519839
      px      :     0.721433
      py      :     0.908865
      dz2     :     0.191188  d :     1.051386
      dxz     :     0.214717
      dyz     :     0.143060
      dx2y2   :     0.226126
      dxy     :     0.276294
      f0      :     0.058952  f :     0.483912
      f+1     :     0.040389
      f-1     :     0.061492
      f+2     :     0.065511
      f-2     :     0.054183
      f+3     :     0.113494
      f-3     :     0.089891
 10 H s       :     0.651148  s :     0.651148
      pz      :     0.045177  p :     0.144015
      px      :     0.040080
      py      :     0.058758
      dz2     :     0.004688  d :     0.024060
      dxz     :     0.002842
      dyz     :     0.005505
      dx2y2   :     0.005103
      dxy     :     0.005923
 11 H s       :     0.660486  s :     0.660486
      pz      :     0.065000  p :     0.133626
      px      :     0.032943
      py      :     0.035683
      dz2     :     0.008322  d :     0.024786
      dxz     :     0.006736
      dyz     :     0.007351
      dx2y2   :     0.001334
      dxy     :     0.001042
 12 O s       :     3.101256  s :     3.101256
      pz      :     1.359982  p :     4.162533
      px      :     1.286981
      py      :     1.515569
      dz2     :     0.041194  d :     0.303252
      dxz     :     0.107899
      dyz     :     0.017347
      dx2y2   :     0.060898
      dxy     :     0.075913
      f0      :     0.012850  f :     0.070769
      f+1     :     0.010459
      f-1     :     0.002351
      f+2     :     0.011190
      f-2     :     0.005939
      f+3     :     0.013030
      f-3     :     0.014949
 13 H s       :     0.585583  s :     0.585583
      pz      :     0.197788  p :     0.408412
      px      :     0.096203
      py      :     0.114421
      dz2     :     0.037477  d :     0.111941
      dxz     :     0.027653
      dyz     :     0.035183
      dx2y2   :     0.006056
      dxy     :     0.005570
 14 O s       :     3.140630  s :     3.140630
      pz      :     1.331185  p :     4.248447
      px      :     1.474199
      py      :     1.443062
      dz2     :     0.059871  d :     0.290162
      dxz     :     0.055551
      dyz     :     0.062814
      dx2y2   :     0.050408
      dxy     :     0.061518
      f0      :     0.004083  f :     0.065514
      f+1     :     0.007235
      f-1     :     0.014450
      f+2     :     0.010601
      f-2     :     0.010694
      f+3     :     0.007926
      f-3     :     0.010525
 15 H s       :     0.560099  s :     0.560099
      pz      :     0.194508  p :     0.426229
      px      :     0.116957
      py      :     0.114763
      dz2     :     0.029545  d :     0.096181
      dxz     :     0.023952
      dyz     :     0.024874
      dx2y2   :     0.007851
      dxy     :     0.009959
 16 O s       :     3.206831  s :     3.206831
      pz      :     1.565711  p :     4.419894
      px      :     1.509993
      py      :     1.344190
      dz2     :     0.011379  d :     0.109689
      dxz     :     0.030361
      dyz     :     0.021069
      dx2y2   :     0.007263
      dxy     :     0.039618
      f0      :     0.001043  f :     0.020296
      f+1     :     0.002676
      f-1     :     0.002276
      f+2     :     0.001509
      f-2     :     0.004615
      f+3     :     0.005513
      f-3     :     0.002664
 17 H s       :     0.607473  s :     0.607473
      pz      :     0.095541  p :     0.381669
      px      :     0.143759
      py      :     0.142369
      dz2     :     0.008411  d :     0.088968
      dxz     :     0.011301
      dyz     :     0.018079
      dx2y2   :     0.025377
      dxy     :     0.025799
 18 H s       :     0.618629  s :     0.618629
      pz      :     0.128939  p :     0.377477
      px      :     0.133043
      py      :     0.115494
      dz2     :     0.020423  d :     0.095957
      dxz     :     0.015781
      dyz     :     0.018913
      dx2y2   :     0.019029
      dxy     :     0.021812
 19 O s       :     3.179475  s :     3.179475
      pz      :     1.465414  p :     4.428653
      px      :     1.401295
      py      :     1.561944
      dz2     :     0.038116  d :     0.112497
      dxz     :     0.028415
      dyz     :     0.019541
      dx2y2   :     0.004282
      dxy     :     0.022144
      f0      :     0.004843  f :     0.021363
      f+1     :     0.004780
      f-1     :     0.002711
      f+2     :     0.001957
      f-2     :     0.003921
      f+3     :     0.001560
      f-3     :     0.001592
 20 H s       :     0.597802  s :     0.597802
      pz      :     0.097413  p :     0.387331
      px      :     0.141831
      py      :     0.148087
      dz2     :     0.009909  d :     0.087822
      dxz     :     0.019134
      dyz     :     0.013527
      dx2y2   :     0.025649
      dxy     :     0.019602
 21 H s       :     0.627446  s :     0.627446
      pz      :     0.195876  p :     0.432950
      px      :     0.123024
      py      :     0.114050
      dz2     :     0.031258  d :     0.106727
      dxz     :     0.025817
      dyz     :     0.021853
      dx2y2   :     0.014034
      dxy     :     0.013766
 22 O s       :     3.169445  s :     3.169445
      pz      :     1.316037  p :     4.411436
      px      :     1.477791
      py      :     1.617608
      dz2     :     0.031019  d :     0.104305
      dxz     :     0.030635
      dyz     :     0.009091
      dx2y2   :     0.016343
      dxy     :     0.017217
      f0      :     0.005565  f :     0.019092
      f+1     :     0.003591
      f-1     :     0.001342
      f+2     :     0.004396
      f-2     :     0.000759
      f+3     :     0.002803
      f-3     :     0.000636
 23 H s       :     0.631354  s :     0.631354
      pz      :     0.167598  p :     0.395639
      px      :     0.107581
      py      :     0.120459
      dz2     :     0.031475  d :     0.106313
      dxz     :     0.033836
      dyz     :     0.036686
      dx2y2   :     0.001726
      dxy     :     0.002591
 24 H s       :     0.623138  s :     0.623138
      pz      :     0.094964  p :     0.368828
      px      :     0.165518
      py      :     0.108346
      dz2     :     0.019760  d :     0.097368
      dxz     :     0.022838
      dyz     :     0.010538
      dx2y2   :     0.020027
      dxy     :     0.024205
 25 O s       :     3.140616  s :     3.140616
      pz      :     1.484591  p :     4.424767
      px      :     1.420011
      py      :     1.520165
      dz2     :     0.015112  d :     0.116892
      dxz     :     0.024406
      dyz     :     0.029786
      dx2y2   :     0.030753
      dxy     :     0.016835
      f0      :     0.001650  f :     0.018421
      f+1     :     0.001766
      f-1     :     0.003563
      f+2     :     0.005279
      f-2     :     0.000814
      f+3     :     0.003583
      f-3     :     0.001766
 26 H s       :     0.612943  s :     0.612943
      pz      :     0.099094  p :     0.411759
      px      :     0.215769
      py      :     0.096896
      dz2     :     0.013630  d :     0.096052
      dxz     :     0.026797
      dyz     :     0.004228
      dx2y2   :     0.024910
      dxy     :     0.026486
 27 H s       :     0.622215  s :     0.622215
      pz      :     0.190367  p :     0.471063
      px      :     0.107841
      py      :     0.172855
      dz2     :     0.035297  d :     0.116908
      dxz     :     0.018888
      dyz     :     0.027066
      dx2y2   :     0.019000
      dxy     :     0.016657
 28 O s       :     3.197552  s :     3.197552
      pz      :     1.386237  p :     4.432848
      px      :     1.403507
      py      :     1.643104
      dz2     :     0.050829  d :     0.131168
      dxz     :     0.010402
      dyz     :     0.009751
      dx2y2   :     0.053292
      dxy     :     0.006894
      f0      :     0.007796  f :     0.021719
      f+1     :     0.003739
      f-1     :     0.001508
      f+2     :     0.001627
      f-2     :     0.000548
      f+3     :     0.004262
      f-3     :     0.002239
 29 H s       :     0.609583  s :     0.609583
      pz      :     0.081594  p :     0.397477
      px      :     0.202855
      py      :     0.113028
      dz2     :     0.012435  d :     0.096938
      dxz     :     0.023478
      dyz     :     0.003207
      dx2y2   :     0.025863
      dxy     :     0.031956
 30 H s       :     0.583367  s :     0.583367
      pz      :     0.254285  p :     0.448538
      px      :     0.080488
      py      :     0.113765
      dz2     :     0.032572  d :     0.092703
      dxz     :     0.026304
      dyz     :     0.032602
      dx2y2   :     0.000776
      dxy     :     0.000448
 31 O s       :     3.223087  s :     3.223087
      pz      :     1.369902  p :     4.503244
      px      :     1.443157
      py      :     1.690185
      dz2     :     0.032473  d :     0.074337
      dxz     :     0.014688
      dyz     :     0.002153
      dx2y2   :     0.016984
      dxy     :     0.008038
      f0      :     0.007874  f :     0.017842
      f+1     :     0.002190
      f-1     :     0.001041
      f+2     :     0.001944
      f-2     :     0.001003
      f+3     :     0.002014
      f-3     :     0.001776
 32 H s       :     0.622790  s :     0.622790
      pz      :     0.173665  p :     0.372510
      px      :     0.086453
      py      :     0.112393
      dz2     :     0.033933  d :     0.098092
      dxz     :     0.028951
      dyz     :     0.034959
      dx2y2   :     0.000198
      dxy     :     0.000051
 33 H s       :     0.607726  s :     0.607726
      pz      :     0.072829  p :     0.340797
      px      :     0.162893
      py      :     0.105075
      dz2     :     0.013038  d :     0.087970
      dxz     :     0.019989
      dyz     :     0.004078
      dx2y2   :     0.024493
      dxy     :     0.026372
 34 O s       :     3.205951  s :     3.205951
      pz      :     1.320230  p :     4.515137
      px      :     1.584052
      py      :     1.610856
      dz2     :     0.021346  d :     0.060918
      dxz     :     0.017850
      dyz     :     0.009813
      dx2y2   :     0.001651
      dxy     :     0.010259
      f0      :     0.004069  f :     0.015896
      f+1     :     0.004355
      f-1     :     0.000567
      f+2     :     0.000672
      f-2     :     0.004038
      f+3     :     0.001244
      f-3     :     0.000951
 35 H s       :     0.648681  s :     0.648681
      pz      :     0.107637  p :     0.422405
      px      :     0.159810
      py      :     0.154958
      dz2     :     0.023037  d :     0.110403
      dxz     :     0.019524
      dyz     :     0.017390
      dx2y2   :     0.028584
      dxy     :     0.021868
 36 H s       :     0.598506  s :     0.598506
      pz      :     0.145381  p :     0.335792
      px      :     0.101068
      py      :     0.089344
      dz2     :     0.027919  d :     0.086787
      dxz     :     0.028031
      dyz     :     0.025283
      dx2y2   :     0.002743
      dxy     :     0.002813
 37 O s       :     3.206176  s :     3.206176
      pz      :     1.559945  p :     4.498445
      px      :     1.465053
      py      :     1.473447
      dz2     :     0.002899  d :     0.070052
      dxz     :     0.016404
      dyz     :     0.016763
      dx2y2   :     0.027625
      dxy     :     0.006360
      f0      :     0.002440  f :     0.018425
      f+1     :     0.000591
      f-1     :     0.000740
      f+2     :     0.006006
      f-2     :     0.000931
      f+3     :     0.003486
      f-3     :     0.004232
 38 H s       :     0.632544  s :     0.632544
      pz      :     0.131779  p :     0.432520
      px      :     0.106249
      py      :     0.194491
      dz2     :     0.017858  d :     0.107897
      dxz     :     0.005978
      dyz     :     0.030318
      dx2y2   :     0.025750
      dxy     :     0.027994
 39 H s       :     0.612543  s :     0.612543
      pz      :     0.115727  p :     0.363266
      px      :     0.158329
      py      :     0.089210
      dz2     :     0.018522  d :     0.095855
      dxz     :     0.025909
      dyz     :     0.007458
      dx2y2   :     0.021340
      dxy     :     0.022625
 40 O s       :     3.217564  s :     3.217564
      pz      :     1.654356  p :     4.517878
      px      :     1.460644
      py      :     1.402878
      dz2     :     0.019209  d :     0.074266
      dxz     :     0.005912
      dyz     :     0.003243
      dx2y2   :     0.031908
      dxy     :     0.013993
      f0      :     0.001690  f :     0.014331
      f+1     :     0.001502
      f-1     :     0.001980
      f+2     :     0.001168
      f-2     :     0.001079
      f+3     :     0.002339
      f-3     :     0.004572
 41 H s       :     0.639900  s :     0.639900
      pz      :     0.117624  p :     0.380538
      px      :     0.177808
      py      :     0.085107
      dz2     :     0.010798  d :     0.098493
      dxz     :     0.031108
      dyz     :     0.004451
      dx2y2   :     0.028848
      dxy     :     0.023288
 42 H s       :     0.599039  s :     0.599039
      pz      :     0.094299  p :     0.331744
      px      :     0.070992
      py      :     0.166453
      dz2     :     0.008429  d :     0.085008
      dxz     :     0.001341
      dyz     :     0.027865
      dx2y2   :     0.025769
      dxy     :     0.021604
 43 O s       :     3.225549  s :     3.225549
      pz      :     1.377327  p :     4.459176
      px      :     1.530754
      py      :     1.551095
      dz2     :     0.030944  d :     0.070472
      dxz     :     0.006023
      dyz     :     0.009183
      dx2y2   :     0.005731
      dxy     :     0.018592
      f0      :     0.007250  f :     0.017787
      f+1     :     0.003139
      f-1     :     0.001511
      f+2     :     0.000474
      f-2     :     0.001226
      f+3     :     0.001117
      f-3     :     0.003071
 44 H s       :     0.614597  s :     0.614597
      pz      :     0.168423  p :     0.363014
      px      :     0.097209
      py      :     0.097383
      dz2     :     0.033032  d :     0.095240
      dxz     :     0.030727
      dyz     :     0.030353
      dx2y2   :     0.000434
      dxy     :     0.000694
 45 H s       :     0.620522  s :     0.620522
      pz      :     0.082348  p :     0.368507
      px      :     0.151926
      py      :     0.134233
      dz2     :     0.012692  d :     0.095706
      dxz     :     0.015298
      dyz     :     0.010805
      dx2y2   :     0.031939
      dxy     :     0.024972
 46 O s       :     3.176913  s :     3.176913
      pz      :     1.631560  p :     4.415073
      px      :     1.478538
      py      :     1.304974
      dz2     :     0.017777  d :     0.090904
      dxz     :     0.012902
      dyz     :     0.006763
      dx2y2   :     0.024486
      dxy     :     0.028977
      f0      :     0.001175  f :     0.017359
      f+1     :     0.002545
      f-1     :     0.002848
      f+2     :     0.000432
      f-2     :     0.000873
      f+3     :     0.002428
      f-3     :     0.007058
 47 H s       :     0.625236  s :     0.625236
      pz      :     0.113702  p :     0.373513
      px      :     0.165278
      py      :     0.094533
      dz2     :     0.008826  d :     0.099715
      dxz     :     0.024811
      dyz     :     0.011144
      dx2y2   :     0.031895
      dxy     :     0.023040
 48 H s       :     0.615255  s :     0.615255
      pz      :     0.110207  p :     0.366930
      px      :     0.094841
      py      :     0.161882
      dz2     :     0.008615  d :     0.097741
      dxz     :     0.001233
      dyz     :     0.033983
      dx2y2   :     0.022909
      dxy     :     0.031002
 49 O s       :     3.170939  s :     3.170939
      pz      :     1.626968  p :     4.443302
      px      :     1.304685
      py      :     1.511649
      dz2     :     0.020663  d :     0.093489
      dxz     :     0.005935
      dyz     :     0.004545
      dx2y2   :     0.015217
      dxy     :     0.047128
      f0      :     0.001556  f :     0.017724
      f+1     :     0.002213
      f-1     :     0.001406
      f+2     :     0.000340
      f-2     :     0.000434
      f+3     :     0.005223
      f-3     :     0.006552
 50 H s       :     0.616951  s :     0.616951
      pz      :     0.118716  p :     0.408453
      px      :     0.125135
      py      :     0.164601
      dz2     :     0.008217  d :     0.100806
      dxz     :     0.016947
      dyz     :     0.019770
      dx2y2   :     0.031823
      dxy     :     0.024049
 51 H s       :     0.615224  s :     0.615224
      pz      :     0.126536  p :     0.480275
      px      :     0.204378
      py      :     0.149361
      dz2     :     0.008935  d :     0.108869
      dxz     :     0.032115
      dyz     :     0.008399
      dx2y2   :     0.026562
      dxy     :     0.032858
 52 O s       :     3.168589  s :     3.168589
      pz      :     1.538634  p :     4.397409
      px      :     1.487794
      py      :     1.370981
      dz2     :     0.022613  d :     0.126893
      dxz     :     0.034003
      dyz     :     0.013202
      dx2y2   :     0.037083
      dxy     :     0.019993
      f0      :     0.000485  f :     0.021151
      f+1     :     0.003859
      f-1     :     0.003580
      f+2     :     0.003280
      f-2     :     0.002521
      f+3     :     0.000732
      f-3     :     0.006694
 53 H s       :     0.589560  s :     0.589560
      pz      :     0.177942  p :     0.439678
      px      :     0.177813
      py      :     0.083923
      dz2     :     0.024870  d :     0.092016
      dxz     :     0.024206
      dyz     :     0.012225
      dx2y2   :     0.017742
      dxy     :     0.012973
 54 H s       :     0.616581  s :     0.616581
      pz      :     0.100177  p :     0.409868
      px      :     0.097203
      py      :     0.212488
      dz2     :     0.008593  d :     0.101004
      dxz     :     0.000394
      dyz     :     0.033515
      dx2y2   :     0.026259
      dxy     :     0.032243
 55 O s       :     3.198466  s :     3.198466
      pz      :     1.578224  p :     4.403918
      px      :     1.470506
      py      :     1.355187
      dz2     :     0.010846  d :     0.107053
      dxz     :     0.014291
      dyz     :     0.023004
      dx2y2   :     0.025562
      dxy     :     0.033349
      f0      :     0.002557  f :     0.021975
      f+1     :     0.001000
      f-1     :     0.001747
      f+2     :     0.001793
      f-2     :     0.004872
      f+3     :     0.006015
      f-3     :     0.003991
 56 H s       :     0.581823  s :     0.581823
      pz      :     0.108999  p :     0.363989
      px      :     0.113222
      py      :     0.141769
      dz2     :     0.012547  d :     0.083661
      dxz     :     0.009296
      dyz     :     0.018423
      dx2y2   :     0.019308
      dxy     :     0.024087
 57 H s       :     0.634208  s :     0.634208
      pz      :     0.129702  p :     0.412468
      px      :     0.172093
      py      :     0.110673
      dz2     :     0.018992  d :     0.111901
      dxz     :     0.026179
      dyz     :     0.012274
      dx2y2   :     0.030605
      dxy     :     0.023851
 58 O s       :     3.227659  s :     3.227659
      pz      :     1.584613  p :     4.529422
      px      :     1.514980
      py      :     1.429828
      dz2     :     0.005071  d :     0.069986
      dxz     :     0.016538
      dyz     :     0.017473
      dx2y2   :     0.015455
      dxy     :     0.015448
      f0      :     0.002272  f :     0.017144
      f+1     :     0.001252
      f-1     :     0.001064
      f+2     :     0.004794
      f-2     :     0.004227
      f+3     :     0.001305
      f-3     :     0.002230
 59 H s       :     0.638850  s :     0.638850
      pz      :     0.149574  p :     0.402422
      px      :     0.151916
      py      :     0.100931
      dz2     :     0.022485  d :     0.104400
      dxz     :     0.025809
      dyz     :     0.013959
      dx2y2   :     0.024044
      dxy     :     0.018104
 60 H s       :     0.595178  s :     0.595178
      pz      :     0.123543  p :     0.422503
      px      :     0.099604
      py      :     0.199355
      dz2     :     0.013098  d :     0.085449
      dxz     :     0.007558
      dyz     :     0.024343
      dx2y2   :     0.021179
      dxy     :     0.019271
 61 O s       :     3.186822  s :     3.186822
      pz      :     1.532630  p :     4.484539
      px      :     1.425002
      py      :     1.526907
      dz2     :     0.009529  d :     0.069772
      dxz     :     0.007269
      dyz     :     0.021327
      dx2y2   :     0.027853
      dxy     :     0.003794
      f0      :     0.000501  f :     0.016892
      f+1     :     0.002417
      f-1     :     0.003418
      f+2     :     0.004655
      f-2     :     0.000209
      f+3     :     0.004231
      f-3     :     0.001460
 62 H s       :     0.619549  s :     0.619549
      pz      :     0.149236  p :     0.403424
      px      :     0.083303
      py      :     0.170884
      dz2     :     0.027827  d :     0.096768
      dxz     :     0.013179
      dyz     :     0.024758
      dx2y2   :     0.016795
      dxy     :     0.014210
 63 H s       :     0.643116  s :     0.643116
      pz      :     0.113021  p :     0.412624
      px      :     0.187402
      py      :     0.112201
      dz2     :     0.011342  d :     0.110544
      dxz     :     0.034227
      dyz     :     0.002054
      dx2y2   :     0.027980
      dxy     :     0.034941
 64 O s       :     3.201293  s :     3.201293
      pz      :     1.551410  p :     4.530400
      px      :     1.414923
      py      :     1.564066
      dz2     :     0.009473  d :     0.062183
      dxz     :     0.026614
      dyz     :     0.005645
      dx2y2   :     0.003712
      dxy     :     0.016739
      f0      :     0.002582  f :     0.016550
      f+1     :     0.004290
      f-1     :     0.001007
      f+2     :     0.001855
      f-2     :     0.003805
      f+3     :     0.001764
      f-3     :     0.001247
 65 H s       :     0.620028  s :     0.620028
      pz      :     0.112848  p :     0.372938
      px      :     0.122982
      py      :     0.137108
      dz2     :     0.011132  d :     0.098543
      dxz     :     0.020270
      dyz     :     0.015220
      dx2y2   :     0.030656
      dxy     :     0.021265
 66 H s       :     0.603303  s :     0.603303
      pz      :     0.199350  p :     0.456587
      px      :     0.147668
      py      :     0.109569
      dz2     :     0.029655  d :     0.102016
      dxz     :     0.024887
      dyz     :     0.019865
      dx2y2   :     0.013289
      dxy     :     0.014321
 67 O s       :     3.228219  s :     3.228219
      pz      :     1.400275  p :     4.457348
      px      :     1.447556
      py      :     1.609517
      dz2     :     0.059474  d :     0.112090
      dxz     :     0.007571
      dyz     :     0.011045
      dx2y2   :     0.014406
      dxy     :     0.019594
      f0      :     0.005253  f :     0.020338
      f+1     :     0.004387
      f-1     :     0.004397
      f+2     :     0.000437
      f-2     :     0.000146
      f+3     :     0.001090
      f-3     :     0.004628
 68 H s       :     0.599642  s :     0.599642
      pz      :     0.160754  p :     0.324912
      px      :     0.072091
      py      :     0.092068
      dz2     :     0.031980  d :     0.084782
      dxz     :     0.020107
      dyz     :     0.025269
      dx2y2   :     0.003996
      dxy     :     0.003430
 69 H s       :     0.606357  s :     0.606357
      pz      :     0.072411  p :     0.341176
      px      :     0.157027
      py      :     0.111737
      dz2     :     0.008597  d :     0.088868
      dxz     :     0.018602
      dyz     :     0.005366
      dx2y2   :     0.030129
      dxy     :     0.026174
 70 O s       :     3.149518  s :     3.149518
      pz      :     1.571454  p :     4.399585
      px      :     1.510359
      py      :     1.317773
      dz2     :     0.011693  d :     0.096485
      dxz     :     0.010614
      dyz     :     0.019877
      dx2y2   :     0.014202
      dxy     :     0.040099
      f0      :     0.001201  f :     0.018502
      f+1     :     0.001574
      f-1     :     0.001768
      f+2     :     0.001221
      f-2     :     0.003590
      f+3     :     0.005473
      f-3     :     0.003675
 71 H s       :     0.646238  s :     0.646238
      pz      :     0.130674  p :     0.431870
      px      :     0.169745
      py      :     0.131451
      dz2     :     0.008809  d :     0.118940
      dxz     :     0.020201
      dyz     :     0.023381
      dx2y2   :     0.039529
      dxy     :     0.027020
 72 H s       :     0.608513  s :     0.608513
      pz      :     0.151407  p :     0.454091
      px      :     0.138555
      py      :     0.164128
      dz2     :     0.020029  d :     0.102322
      dxz     :     0.013002
      dyz     :     0.022747
      dx2y2   :     0.021287
      dxy     :     0.025256
 73 O s       :     3.181298  s :     3.181298
      pz      :     1.549471  p :     4.462148
      px      :     1.367824
      py      :     1.544853
      dz2     :     0.005975  d :     0.070011
      dxz     :     0.016244
      dyz     :     0.012363
      dx2y2   :     0.013584
      dxy     :     0.021846
      f0      :     0.001075  f :     0.016792
      f+1     :     0.002373
      f-1     :     0.001341
      f+2     :     0.001178
      f-2     :     0.003629
      f+3     :     0.002326
      f-3     :     0.004870
 74 H s       :     0.625587  s :     0.625587
      pz      :     0.136025  p :     0.385993
      px      :     0.097780
      py      :     0.152188
      dz2     :     0.025235  d :     0.103189
      dxz     :     0.014396
      dyz     :     0.022864
      dx2y2   :     0.022228
      dxy     :     0.018466
 75 H s       :     0.630495  s :     0.630495
      pz      :     0.121149  p :     0.437647
      px      :     0.181006
      py      :     0.135492
      dz2     :     0.011662  d :     0.106336
      dxz     :     0.028541
      dyz     :     0.007500
      dx2y2   :     0.027336
      dxy     :     0.031298
 76 O s       :     3.162163  s :     3.162163
      pz      :     1.509757  p :     4.394366
      px      :     1.454823
      py      :     1.429786
      dz2     :     0.005270  d :     0.101224
      dxz     :     0.019959
      dyz     :     0.027318
      dx2y2   :     0.037259
      dxy     :     0.011418
      f0      :     0.002726  f :     0.020579
      f+1     :     0.001361
      f-1     :     0.000824
      f+2     :     0.006601
      f-2     :     0.001552
      f+3     :     0.003584
      f-3     :     0.003930
 77 H s       :     0.609055  s :     0.609055
      pz      :     0.118467  p :     0.353693
      px      :     0.149125
      py      :     0.086101
      dz2     :     0.021761  d :     0.095844
      dxz     :     0.024693
      dyz     :     0.010467
      dx2y2   :     0.019222
      dxy     :     0.019701
 78 H s       :     0.632144  s :     0.632144
      pz      :     0.122837  p :     0.409783
      px      :     0.104291
      py      :     0.182655
      dz2     :     0.019305  d :     0.112124
      dxz     :     0.007033
      dyz     :     0.030615
      dx2y2   :     0.026399
      dxy     :     0.028772
 79 O s       :     3.172533  s :     3.172533
      pz      :     1.290550  p :     4.426285
      px      :     1.508001
      py      :     1.627735
      dz2     :     0.016522  d :     0.078542
      dxz     :     0.036709
      dyz     :     0.005063
      dx2y2   :     0.004100
      dxy     :     0.016148
      f0      :     0.000920  f :     0.019591
      f+1     :     0.008367
      f-1     :     0.001942
      f+2     :     0.004406
      f-2     :     0.001610
      f+3     :     0.001436
      f-3     :     0.000910
 80 H s       :     0.628309  s :     0.628309
      pz      :     0.133093  p :     0.397117
      px      :     0.138160
      py      :     0.125864
      dz2     :     0.028135  d :     0.107914
      dxz     :     0.029745
      dyz     :     0.027479
      dx2y2   :     0.010803
      dxy     :     0.011752
 81 H s       :     0.624097  s :     0.624097
      pz      :     0.114351  p :     0.383769
      px      :     0.151556
      py      :     0.117862
      dz2     :     0.025784  d :     0.103420
      dxz     :     0.025808
      dyz     :     0.020210
      dx2y2   :     0.014372
      dxy     :     0.017246
 82 O s       :     3.214011  s :     3.214011
      pz      :     1.498403  p :     4.490961
      px      :     1.632788
      py      :     1.359770
      dz2     :     0.017165  d :     0.062123
      dxz     :     0.010279
      dyz     :     0.010471
      dx2y2   :     0.014620
      dxy     :     0.009589
      f0      :     0.000596  f :     0.015940
      f+1     :     0.003089
      f-1     :     0.004311
      f+2     :     0.000657
      f-2     :     0.002620
      f+3     :     0.002975
      f-3     :     0.001691
 83 H s       :     0.621153  s :     0.621153
      pz      :     0.152598  p :     0.358125
      px      :     0.123142
      py      :     0.082384
      dz2     :     0.030722  d :     0.093005
      dxz     :     0.024366
      dyz     :     0.018172
      dx2y2   :     0.010211
      dxy     :     0.009534
 84 H s       :     0.636788  s :     0.636788
      pz      :     0.099013  p :     0.390260
      px      :     0.124593
      py      :     0.166654
      dz2     :     0.009057  d :     0.101647
      dxz     :     0.002010
      dyz     :     0.029874
      dx2y2   :     0.025971
      dxy     :     0.034735
 85 O s       :     3.209590  s :     3.209590
      pz      :     1.351347  p :     4.457526
      px      :     1.517129
      py      :     1.589050
      dz2     :     0.009967  d :     0.084364
      dxz     :     0.026683
      dyz     :     0.022784
      dx2y2   :     0.016981
      dxy     :     0.007949
      f0      :     0.001481  f :     0.018177
      f+1     :     0.003527
      f-1     :     0.003173
      f+2     :     0.004045
      f-2     :     0.003526
      f+3     :     0.001472
      f-3     :     0.000953
 86 H s       :     0.625000  s :     0.625000
      pz      :     0.125461  p :     0.370236
      px      :     0.104662
      py      :     0.140113
      dz2     :     0.026032  d :     0.098168
      dxz     :     0.021973
      dyz     :     0.024452
      dx2y2   :     0.013684
      dxy     :     0.012027
 87 H s       :     0.606451  s :     0.606451
      pz      :     0.109471  p :     0.351826
      px      :     0.144752
      py      :     0.097604
      dz2     :     0.021867  d :     0.092433
      dxz     :     0.023736
      dyz     :     0.015288
      dx2y2   :     0.015836
      dxy     :     0.015706
 88 O s       :     3.231351  s :     3.231351
      pz      :     1.651053  p :     4.562271
      px      :     1.407361
      py      :     1.503857
      dz2     :     0.010224  d :     0.079894
      dxz     :     0.003181
      dyz     :     0.015468
      dx2y2   :     0.038601
      dxy     :     0.012420
      f0      :     0.001010  f :     0.015850
      f+1     :     0.002186
      f-1     :     0.000957
      f+2     :     0.003096
      f-2     :     0.001550
      f+3     :     0.005091
      f-3     :     0.001960
 89 H s       :     0.599425  s :     0.599425
      pz      :     0.139649  p :     0.450679
      px      :     0.085207
      py      :     0.225824
      dz2     :     0.016930  d :     0.090870
      dxz     :     0.006848
      dyz     :     0.025665
      dx2y2   :     0.023258
      dxy     :     0.018169
 90 H s       :     0.597973  s :     0.597973
      pz      :     0.102550  p :     0.458101
      px      :     0.268542
      py      :     0.087009
      dz2     :     0.008324  d :     0.092068
      dxz     :     0.030235
      dyz     :     0.000637
      dx2y2   :     0.026402
      dxy     :     0.026470
 91 O s       :     3.207851  s :     3.207851
      pz      :     1.564011  p :     4.507923
      px      :     1.569792
      py      :     1.374120
      dz2     :     0.007501  d :     0.079555
      dxz     :     0.010373
      dyz     :     0.033149
      dx2y2   :     0.005683
      dxy     :     0.022849
      f0      :     0.002318  f :     0.016038
      f+1     :     0.000940
      f-1     :     0.003043
      f+2     :     0.002005
      f-2     :     0.004369
      f+3     :     0.001845
      f-3     :     0.001518
 92 H s       :     0.615480  s :     0.615480
      pz      :     0.147996  p :     0.377446
      px      :     0.100953
      py      :     0.128498
      dz2     :     0.019227  d :     0.090645
      dxz     :     0.014260
      dyz     :     0.024100
      dx2y2   :     0.016998
      dxy     :     0.016060
 93 H s       :     0.625241  s :     0.625241
      pz      :     0.132521  p :     0.401071
      px      :     0.132065
      py      :     0.136485
      dz2     :     0.014284  d :     0.099864
      dxz     :     0.015273
      dyz     :     0.022787
      dx2y2   :     0.027041
      dxy     :     0.020479
 94 O s       :     3.216930  s :     3.216930
      pz      :     1.560863  p :     4.501942
      px      :     1.528868
      py      :     1.412211
      dz2     :     0.016853  d :     0.086736
      dxz     :     0.019595
      dyz     :     0.005855
      dx2y2   :     0.031740
      dxy     :     0.012692
      f0      :     0.000249  f :     0.017640
      f+1     :     0.003793
      f-1     :     0.003049
      f+2     :     0.004237
      f-2     :     0.000709
      f+3     :     0.003209
      f-3     :     0.002395
 95 H s       :     0.620818  s :     0.620818
      pz      :     0.093697  p :     0.359361
      px      :     0.098178
      py      :     0.167486
      dz2     :     0.008275  d :     0.094006
      dxz     :     0.003821
      dyz     :     0.026322
      dx2y2   :     0.029192
      dxy     :     0.026396
 96 H s       :     0.614861  s :     0.614861
      pz      :     0.157831  p :     0.390180
      px      :     0.148582
      py      :     0.083767
      dz2     :     0.029249  d :     0.096579
      dxz     :     0.025472
      dyz     :     0.014214
      dx2y2   :     0.014771
      dxy     :     0.012872
 97 O s       :     3.195144  s :     3.195144
      pz      :     1.297941  p :     4.498353
      px      :     1.672255
      py      :     1.528157
      dz2     :     0.028775  d :     0.078978
      dxz     :     0.002427
      dyz     :     0.037259
      dx2y2   :     0.008529
      dxy     :     0.001989
      f0      :     0.003091  f :     0.016543
      f+1     :     0.001070
      f-1     :     0.006154
      f+2     :     0.004869
      f-2     :     0.000107
      f+3     :     0.000416
      f-3     :     0.000836
 98 H s       :     0.613498  s :     0.613498
      pz      :     0.230912  p :     0.477234
      px      :     0.119628
      py      :     0.126693
      dz2     :     0.029211  d :     0.102013
      dxz     :     0.032071
      dyz     :     0.032154
      dx2y2   :     0.003604
      dxy     :     0.004973
 99 H s       :     0.631634  s :     0.631634
      pz      :     0.110219  p :     0.410263
      px      :     0.118029
      py      :     0.182015
      dz2     :     0.022505  d :     0.097945
      dxz     :     0.014632
      dyz     :     0.023521
      dx2y2   :     0.016673
      dxy     :     0.020613
100 O s       :     3.218607  s :     3.218607
      pz      :     1.521895  p :     4.523083
      px      :     1.384403
      py      :     1.616784
      dz2     :     0.013176  d :     0.060361
      dxz     :     0.007825
      dyz     :     0.014860
      dx2y2   :     0.017121
      dxy     :     0.007379
      f0      :     0.000562  f :     0.017603
      f+1     :     0.003733
      f-1     :     0.004076
      f+2     :     0.002234
      f-2     :     0.001965
      f+3     :     0.001879
      f-3     :     0.003154
101 H s       :     0.606564  s :     0.606564
      pz      :     0.098199  p :     0.376179
      px      :     0.163535
      py      :     0.114446
      dz2     :     0.008537  d :     0.099891
      dxz     :     0.030680
      dyz     :     0.001833
      dx2y2   :     0.025672
      dxy     :     0.033169
102 H s       :     0.621129  s :     0.621129
      pz      :     0.174793  p :     0.416906
      px      :     0.094788
      py      :     0.147325
      dz2     :     0.032232  d :     0.099440
      dxz     :     0.018525
      dyz     :     0.025627
      dx2y2   :     0.013136
      dxy     :     0.009919
103 O s       :     3.190805  s :     3.190805
      pz      :     1.596954  p :     4.428613
      px      :     1.331610
      py      :     1.500049
      dz2     :     0.009797  d :     0.092694
      dxz     :     0.010512
      dyz     :     0.023735
      dx2y2   :     0.019982
      dxy     :     0.028669
      f0      :     0.001441  f :     0.018311
      f+1     :     0.002454
      f-1     :     0.001605
      f+2     :     0.001004
      f-2     :     0.002531
      f+3     :     0.004607
      f-3     :     0.004669
104 H s       :     0.620178  s :     0.620178
      pz      :     0.118359  p :     0.410238
      px      :     0.171536
      py      :     0.120343
      dz2     :     0.009231  d :     0.104263
      dxz     :     0.032222
      dyz     :     0.005062
      dx2y2   :     0.024957
      dxy     :     0.032791
105 H s       :     0.615020  s :     0.615020
      pz      :     0.114145  p :     0.357589
      px      :     0.090331
      py      :     0.153113
      dz2     :     0.014952  d :     0.095873
      dxz     :     0.011664
      dyz     :     0.021920
      dx2y2   :     0.026591
      dxy     :     0.020746
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
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 


                      *****************************
                      * 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      6.2929     6.0000    -0.2929     3.8105     3.8105     0.0000
  1 H      0.8016     1.0000     0.1984     0.9458     0.9458    -0.0000
  2 H      0.7444     1.0000     0.2556     0.8809     0.8809    -0.0000
  3 C      6.2351     6.0000    -0.2351     3.6493     3.6493     0.0000
  4 H      0.7708     1.0000     0.2292     0.9177     0.9177    -0.0000
  5 H      0.8539     1.0000     0.1461     1.0106     1.0106    -0.0000
  6 C      6.3049     6.0000    -0.3049     3.7402     3.7402     0.0000
  7 H      0.8498     1.0000     0.1502     0.9791     0.9791     0.0000
  8 H      0.8537     1.0000     0.1463     1.0035     1.0035     0.0000
  9 C      6.1221     6.0000    -0.1221     3.5494     3.5494     0.0000
 10 H      0.8012     1.0000     0.1988     0.9692     0.9692     0.0000
 11 H      0.8182     1.0000     0.1818     0.9436     0.9436     0.0000
 12 O      8.5511     8.0000    -0.5511     1.7393     1.7393     0.0000
 13 H      0.8257     1.0000     0.1743     1.0544     1.0544     0.0000
 14 O      8.4698     8.0000    -0.4698     1.9820     1.9820    -0.0000
 15 H      0.7301     1.0000     0.2699     0.9499     0.9499    -0.0000
 16 O      8.6094     8.0000    -0.6094     2.0388     2.0388    -0.0000
 17 H      0.6731     1.0000     0.3269     0.9115     0.9115     0.0000
 18 H      0.7439     1.0000     0.2561     0.9757     0.9757    -0.0000
 19 O      8.5184     8.0000    -0.5184     1.9396     1.9396    -0.0000
 20 H      0.7442     1.0000     0.2558     0.9835     0.9835     0.0000
 21 H      0.7736     1.0000     0.2264     0.9904     0.9904    -0.0000
 22 O      8.4613     8.0000    -0.4613     2.0549     2.0549    -0.0000
 23 H      0.7593     1.0000     0.2407     0.9933     0.9933    -0.0000
 24 H      0.7759     1.0000     0.2241     0.9823     0.9823     0.0000
 25 O      8.5424     8.0000    -0.5424     2.0077     2.0077    -0.0000
 26 H      0.7392     1.0000     0.2608     0.9730     0.9730    -0.0000
 27 H      0.7366     1.0000     0.2634     0.9559     0.9559    -0.0000
 28 O      8.5870     8.0000    -0.5870     1.9540     1.9540    -0.0000
 29 H      0.7772     1.0000     0.2228     1.0026     1.0026    -0.0000
 30 H      0.6581     1.0000     0.3419     0.9116     0.9116     0.0000
 31 O      8.6496     8.0000    -0.6496     1.8226     1.8226     0.0000
 32 H      0.6846     1.0000     0.3154     0.9296     0.9296     0.0000
 33 H      0.6434     1.0000     0.3566     0.8812     0.8812     0.0000
 34 O      8.6135     8.0000    -0.6135     1.8174     1.8174     0.0000
 35 H      0.7586     1.0000     0.2414     1.0162     1.0162    -0.0000
 36 H      0.6247     1.0000     0.3753     0.8811     0.8811     0.0000
 37 O      8.5528     8.0000    -0.5528     1.9262     1.9262    -0.0000
 38 H      0.7598     1.0000     0.2402     1.0129     1.0129    -0.0000
 39 H      0.6853     1.0000     0.3147     0.8988     0.8988     0.0000
 40 O      8.5788     8.0000    -0.5788     1.8599     1.8599     0.0000
 41 H      0.7797     1.0000     0.2203     1.0252     1.0252     0.0000
 42 H      0.6268     1.0000     0.3732     0.9036     0.9036    -0.0000
 43 O      8.5757     8.0000    -0.5757     1.9180     1.9180    -0.0000
 44 H      0.6893     1.0000     0.3107     0.9321     0.9321     0.0000
 45 H      0.7110     1.0000     0.2890     0.9417     0.9417    -0.0000
 46 O      8.5971     8.0000    -0.5971     1.9419     1.9419    -0.0000
 47 H      0.7127     1.0000     0.2873     0.9515     0.9515    -0.0000
 48 H      0.6774     1.0000     0.3226     0.9118     0.9118     0.0000
 49 O      8.5155     8.0000    -0.5155     1.8772     1.8772    -0.0000
 50 H      0.7972     1.0000     0.2028     1.0371     1.0371     0.0000
 51 H      0.7196     1.0000     0.2804     0.9544     0.9544    -0.0000
 52 O      8.6120     8.0000    -0.6120     1.9594     1.9594    -0.0000
 53 H      0.6440     1.0000     0.3560     0.9097     0.9097    -0.0000
 54 H      0.7482     1.0000     0.2518     0.9839     0.9839     0.0000
 55 O      8.4666     8.0000    -0.4666     1.9056     1.9056    -0.0000
 56 H      0.7159     1.0000     0.2841     0.9592     0.9592    -0.0000
 57 H      0.7945     1.0000     0.2055     1.0000     1.0000     0.0000
 58 O      8.5978     8.0000    -0.5978     1.8716     1.8716    -0.0000
 59 H      0.7774     1.0000     0.2226     1.0529     1.0529    -0.0000
 60 H      0.6444     1.0000     0.3556     0.8978     0.8978    -0.0000
 61 O      8.5389     8.0000    -0.5389     1.8729     1.8729     0.0000
 62 H      0.7059     1.0000     0.2941     0.9548     0.9548    -0.0000
 63 H      0.7600     1.0000     0.2400     0.9889     0.9889     0.0000
 64 O      8.7509     8.0000    -0.7509     1.6754     1.6754    -0.0000
 65 H      0.6342     1.0000     0.3658     0.8605     0.8605    -0.0000
 66 H      0.6477     1.0000     0.3523     0.8991     0.8991     0.0000
 67 O      8.6771     8.0000    -0.6771     1.9134     1.9134     0.0000
 68 H      0.6442     1.0000     0.3558     0.8780     0.8780    -0.0000
 69 H      0.6549     1.0000     0.3451     0.9085     0.9085     0.0000
 70 O      8.4824     8.0000    -0.4824     1.9686     1.9686     0.0000
 71 H      0.8253     1.0000     0.1747     1.0193     1.0193    -0.0000
 72 H      0.7077     1.0000     0.2923     0.9189     0.9189    -0.0000
 73 O      8.5161     8.0000    -0.5161     1.9276     1.9276    -0.0000
 74 H      0.7242     1.0000     0.2758     0.9666     0.9666    -0.0000
 75 H      0.7567     1.0000     0.2433     0.9916     0.9916     0.0000
 76 O      8.4788     8.0000    -0.4788     1.9484     1.9484     0.0000
 77 H      0.7117     1.0000     0.2883     0.9437     0.9437     0.0000
 78 H      0.7822     1.0000     0.2178     0.9727     0.9727     0.0000
 79 O      8.5168     8.0000    -0.5168     1.8973     1.8973    -0.0000
 80 H      0.7401     1.0000     0.2599     0.9570     0.9570    -0.0000
 81 H      0.7157     1.0000     0.2843     0.9425     0.9425    -0.0000
 82 O      8.6068     8.0000    -0.6068     1.8411     1.8411    -0.0000
 83 H      0.6788     1.0000     0.3212     0.9142     0.9142     0.0000
 84 H      0.7064     1.0000     0.2936     0.9320     0.9320    -0.0000
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346 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
347 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
348 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
349 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
350 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
351 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
352 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
353 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
354 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
355 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
356 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
357 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
358 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
359 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
360 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
361 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
362 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
363 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
364 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
365 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
366 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
367 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
368 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
369 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
370 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
371 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
372 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
373 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
374 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
375 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
376 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
377 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
378 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
379 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
380 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
381 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
382 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
383 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
384 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
385 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
386 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
387 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
388 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
389 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
390 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
391 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
392 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
393 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
394 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
395 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
396 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
397 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
398 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
399 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
400 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
401 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
402 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
403 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
404 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
405 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
406 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
407 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
408 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
409 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
410 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
411 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
412 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
413 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
414 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
415 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
416 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
417 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
418 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
419 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
420 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
421 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
422 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
423 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
424 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
425 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
426 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
427 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
428 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
429 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
430 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
431 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
432 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
433 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
434 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
435 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
436 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
437 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
438 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
439 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
440 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
441 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
442 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
443 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
444 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
445 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
446 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
447 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
448 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
449 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
450 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
451 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
452 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
453 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
454 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
455 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
456 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
457 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
458 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
459 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9502 B(  0-C ,  2-H ) :   0.9648 B(  0-C ,  3-C ) :   0.7917 
B(  0-C ,  6-C ) :   0.1094 B(  0-C , 14-O ) :   0.8370 B(  0-C , 67-O ) :   0.1626 
B(  3-C ,  4-H ) :   0.9751 B(  3-C ,  5-H ) :   1.0623 B(  3-C ,  6-C ) :   0.8270 
B(  6-C ,  7-H ) :   1.0100 B(  6-C ,  8-H ) :   1.0057 B(  6-C ,  9-C ) :   0.7022 
B(  6-C , 12-O ) :   0.1346 B(  9-C , 10-H ) :   1.0567 B(  9-C , 11-H ) :   0.9933 
B(  9-C , 12-O ) :   0.6039 B( 12-O , 13-H ) :   0.9378 B( 14-O , 15-H ) :   0.9876 
B( 14-O , 46-O ) :   0.1061 B( 16-O , 17-H ) :   0.9015 B( 16-O , 18-H ) :   0.9375 
B( 19-O , 20-H ) :   0.9281 B( 19-O , 21-H ) :   0.9496 B( 22-O , 23-H ) :   0.9611 
B( 22-O , 24-H ) :   0.9703 B( 25-O , 26-H ) :   0.9651 B( 25-O , 27-H ) :   0.9411 
B( 28-O , 29-H ) :   0.9242 B( 28-O , 30-H ) :   0.8629 B( 31-O , 32-H ) :   0.9223 
B( 31-O , 33-H ) :   0.8675 B( 34-O , 35-H ) :   0.9603 B( 34-O , 36-H ) :   0.8665 
B( 37-O , 38-H ) :   0.9721 B( 37-O , 39-H ) :   0.9010 B( 40-O , 41-H ) :   0.9768 
B( 40-O , 42-H ) :   0.8858 B( 43-O , 44-H ) :   0.9228 B( 43-O , 45-H ) :   0.9414 
B( 46-O , 47-H ) :   0.9496 B( 46-O , 48-H ) :   0.9125 B( 49-O , 50-H ) :   0.9731 
B( 49-O , 51-H ) :   0.9053 B( 52-O , 53-H ) :   0.8999 B( 52-O , 54-H ) :   0.9491 
B( 55-O , 56-H ) :   0.8907 B( 55-O , 57-H ) :   0.9765 B( 58-O , 59-H ) :   1.0089 
B( 58-O , 60-H ) :   0.8275 B( 61-O , 62-H ) :   0.8762 B( 61-O , 63-H ) :   0.9745 
B( 64-O , 65-H ) :   0.8485 B( 64-O , 66-H ) :   0.8243 B( 67-O , 68-H ) :   0.8752 
B( 67-O , 69-H ) :   0.9138 B( 70-O , 71-H ) :   1.0018 B( 70-O , 72-H ) :   0.8847 
B( 73-O , 74-H ) :   0.9539 B( 73-O , 75-H ) :   0.9365 B( 76-O , 77-H ) :   0.9375 
B( 76-O , 78-H ) :   0.9481 B( 79-O , 80-H ) :   0.9385 B( 79-O , 81-H ) :   0.9293 
B( 82-O , 83-H ) :   0.9065 B( 82-O , 84-H ) :   0.9298 B( 85-O , 86-H ) :   0.9452 
B( 85-O , 87-H ) :   0.9282 B( 88-O , 89-H ) :   0.8670 B( 88-O , 90-H ) :   0.8548 
B( 91-O , 92-H ) :   0.9220 B( 91-O , 93-H ) :   0.9394 B( 94-O , 95-H ) :   0.9007 
B( 94-O , 96-H ) :   0.8852 B( 97-O , 98-H ) :   0.9128 B( 97-O , 99-H ) :   0.9439 
B(100-O ,101-H ) :   0.9158 B(100-O ,102-H ) :   0.9442 B(103-O ,104-H ) :   0.8931 
B(103-O ,105-H ) :   0.9521 

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

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

Total SCF time: 0 days 0 hours 10 min 44 sec 

Total time                  ....     644.492 sec
Sum of individual times     ....     625.776 sec  ( 97.1%)

Fock matrix formation       ....     556.747 sec  ( 86.4%)
  Split-RI-J                ....      46.099 sec  (  8.3% of F)
  Chain of spheres X        ....     469.502 sec  ( 84.3% of F)
  XC integration            ....      32.630 sec  (  5.9% of F)
    Basis function eval.    ....       6.190 sec  ( 19.0% of XC)
    Density eval.           ....      13.391 sec  ( 41.0% of XC)
    XC-Functional eval.     ....       0.293 sec  (  0.9% of XC)
    XC-Potential eval.      ....       8.407 sec  ( 25.8% of XC)
Diagonalization             ....      11.089 sec  (  1.7%)
Density matrix formation    ....       2.079 sec  (  0.3%)
Population analysis         ....       3.777 sec  (  0.6%)
Initial guess               ....       5.718 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      11.979 sec  (  1.9%)
SOSCF solution              ....      12.045 sec  (  1.9%)
Grid generation             ....      22.341 sec  (  3.5%)

Maximum memory used throughout the entire SCF-calculation: 1093.4 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2762.603500119280
-------------------------   --------------------



           ************************************************************
           *        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                  ...  604
Basis set dimensions             ... 2636
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 ( 30.8 sec)
RI-J gradient            (SHARK) ... done ( 11.9 sec)
COSX-gradient                    ... done (124.0 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1494 FIXED CARTESIAN COORDINATES
   1   C   :    0.017817342    0.002359911   -0.020676409
   2   H   :    0.000409337   -0.004189436   -0.004790157
   3   H   :   -0.006812592   -0.003650901   -0.003713170
   4   C   :   -0.023197366   -0.024887609    0.044866954
   5   H   :   -0.000114598   -0.005467565   -0.010625912
   6   H   :   -0.010224477    0.010847110   -0.015224182
   7   C   :    0.021114685    0.023716728   -0.009745810
   8   H   :    0.003913983   -0.007583862   -0.001479499
   9   H   :    0.001770503    0.003147454    0.019403032
  10   C   :   -0.027410655   -0.025805606   -0.030138658
  11   H   :    0.020794475    0.016832979   -0.011162877
  12   H   :    0.010471640    0.000867215    0.015855962
  13   O   :   -0.027038992    0.009811406   -0.035992863
  14   H   :    0.023463961   -0.008454894    0.044811332
  15   O   :    0.008938870    0.014893811    0.013633868
  16   H   :   -0.002387354   -0.001717501    0.003511135
  17   O   :   -0.023749453   -0.019061329    0.008598979
  18   H   :    0.011769881    0.016041141    0.001104151
  19   H   :    0.004444459   -0.000455105   -0.004628097
  20   O   :    0.037977106    0.024765329   -0.005477510
  21   H   :   -0.019289700   -0.016352489   -0.012712519
  22   H   :   -0.014011113   -0.006897048    0.019667235
  23   O   :    0.008224895   -0.001329427   -0.028013447
  24   H   :   -0.008327418    0.000956354    0.019444485
  25   H   :    0.003244841    0.000209389    0.005293234
  26   O   :   -0.008760564   -0.054849488   -0.051778503
  27   H   :    0.005997057    0.010827434    0.009306407
  28   H   :   -0.002223272    0.037862026    0.034048855
  29   O   :   -0.013289852    0.001709165    0.017740989
  30   H   :    0.009507825    0.004846877   -0.002253629
  31   H   :   -0.003303142   -0.004035520   -0.015256509
  32   O   :    0.032584519    0.007694597    0.007988205
  33   H   :    0.007428698   -0.004713596   -0.000900525
  34   H   :   -0.023180403   -0.000182595   -0.007301673
  35   O   :    0.023695732    0.026454597   -0.051144610
  36   H   :   -0.027042789   -0.021379317    0.015755574
  37   H   :   -0.000252316   -0.003628375    0.021161004
  38   O   :    0.013543033    0.016173750    0.012905546
  39   H   :   -0.011713948   -0.022420225   -0.015186517
  40   H   :   -0.007001889    0.018264636    0.005836236
  41   O   :    0.024952127    0.016623168   -0.001451584
  42   H   :    0.003813086    0.019221662   -0.000953786
  43   H   :   -0.025952959   -0.026992613    0.004786589
  44   O   :   -0.016904543   -0.008429544    0.012080754
  45   H   :    0.010169864    0.006016400   -0.000007008
  46   H   :    0.004316063   -0.000037789   -0.011398721
  47   O   :    0.010097271    0.002736920   -0.007027864
  48   H   :   -0.012011988    0.005740066    0.001062989
  49   H   :   -0.011282396    0.004109773    0.002928447
  50   O   :    0.031666174    0.020821052    0.001902785
  51   H   :    0.009135593    0.000194521   -0.001447700
  52   H   :   -0.036659555   -0.015390424    0.006224725
  53   O   :   -0.012659527    0.013296595    0.003969038
  54   H   :    0.016774449   -0.007557823   -0.006632113
  55   H   :    0.000502412   -0.005742711    0.008854284
  56   O   :   -0.003667932    0.054312495    0.026571409
  57   H   :    0.025755108   -0.025981993   -0.002829269
  58   H   :   -0.027731250   -0.030447683   -0.028324260
  59   O   :   -0.031166968    0.038439643    0.001729129
  60   H   :    0.015184033   -0.011698963    0.002917310
  61   H   :    0.007627678   -0.021391742   -0.015445441
  62   O   :   -0.041063374    0.002087203    0.012382812
  63   H   :    0.002580799   -0.002541109   -0.009363296
  64   H   :    0.041872312    0.001790786   -0.010013606
  65   O   :    0.017724337    0.000055622   -0.018180837
  66   H   :    0.004467176    0.006252186    0.000863549
  67   H   :   -0.017283845   -0.003954056    0.019429361
  68   O   :   -0.024216556    0.011193822   -0.035411231
  69   H   :   -0.016532165   -0.012491207    0.034137530
  70   H   :    0.018718931    0.008239910   -0.007546667
  71   O   :    0.052672525    0.038010432    0.009906210
  72   H   :   -0.052235892   -0.055427492    0.001257753
  73   H   :   -0.006866539    0.017031862   -0.011745470
  74   O   :    0.021713803   -0.022016893    0.001382101
  75   H   :    0.010741508    0.008372569   -0.013862339
  76   H   :   -0.023983916    0.010933499    0.015137430
  77   O   :    0.023795603    0.035516539   -0.019182726
  78   H   :    0.002821034    0.001445172    0.006601197
  79   H   :   -0.008164219   -0.038010193    0.019667461
  80   O   :   -0.022979706    0.005187114    0.017919294
  81   H   :    0.018451083    0.003795801   -0.029636667
  82   H   :    0.019313799   -0.001199704    0.013003094
  83   O   :   -0.011928363    0.013634290   -0.009022711
  84   H   :    0.007843925   -0.004369488    0.009693268
  85   H   :    0.003028195   -0.013687829   -0.000181470
  86   O   :   -0.011365838    0.006341264    0.009295707
  87   H   :   -0.005590761   -0.001120087    0.001485326
  88   H   :    0.003707796   -0.010877857   -0.009607145
  89   O   :   -0.000390387   -0.005706625    0.004837842
  90   H   :   -0.016725554    0.021473723   -0.007110897
  91   H   :    0.020127105   -0.010024744    0.000638036
  92   O   :    0.012308334   -0.020557135    0.009613853
  93   H   :   -0.008862513    0.017633811    0.008053868
  94   H   :   -0.008889079   -0.000873573   -0.009476124
  95   O   :   -0.001674453   -0.014344014   -0.000964088
  96   H   :   -0.003504363    0.011402079   -0.000363381
  97   H   :    0.013605502   -0.005149339    0.008061279
  98   O   :   -0.007994415    0.014384728    0.019367519
  99   H   :    0.003067518   -0.004667429   -0.007710412
 100   H   :    0.000152355   -0.006195004   -0.002790790
 101   O   :    0.000967563   -0.002275473   -0.000134667
 102   H   :    0.021668810   -0.006458625    0.006371239
 103   H   :   -0.013496650    0.004428935   -0.003519749
 104   O   :   -0.015925242   -0.003601905    0.007353745
 105   H   :    0.017120000    0.012754110   -0.006575712
 106   H   :    0.000818024   -0.006675150   -0.002176009
 107   Q   :   -0.039292835    0.152627706   -0.223102707
 108   Q   :    0.178634516   -0.191962460    0.036601005
 109   Q   :   -0.138891623    0.044243683    0.199864211
 110   Q   :    0.156832517    0.034127682    0.230632606
 111   Q   :   -0.082972120   -0.223649835   -0.107403122
 112   Q   :   -0.071512119    0.184637343   -0.123600909
 113   Q   :   -0.188443275   -0.068158058   -0.220728327
 114   Q   :    0.231666882    0.124419503   -0.040669507
 115   Q   :   -0.048573499   -0.064106427    0.257617544
 116   Q   :    0.250769709    0.089172497    0.060698714
 117   Q   :   -0.233460037    0.037844589    0.169930220
 118   Q   :   -0.017782215   -0.116139913   -0.220539675
 119   Q   :    0.049029286   -0.099184192    0.218467905
 120   Q   :   -0.217664740    0.099578084   -0.067627812
 121   Q   :    0.158076125    0.000684040   -0.158106723
 122   Q   :    0.100958178    0.214099268    0.116548758
 123   Q   :   -0.275879815   -0.033803748   -0.124088174
 124   Q   :    0.170878464   -0.192685291    0.012246024
 125   Q   :    0.089099946   -0.237074004   -0.127401936
 126   Q   :    0.122138920    0.105694461    0.255261636
 127   Q   :   -0.207814056    0.125341058   -0.119309934
 128   Q   :   -0.225304615   -0.022083910    0.179379501
 129   Q   :    0.218395041    0.140968789    0.059538732
 130   Q   :    0.006069970   -0.117776012   -0.235491213
 131   Q   :   -0.113754352   -0.244371596   -0.065122171
 132   Q   :    0.080377051    0.083139763    0.231522893
 133   Q   :    0.042700257    0.154062291   -0.165745861
 134   Q   :   -0.078194710    0.237779837    0.127267495
 135   Q   :    0.300943429   -0.026627120   -0.100301224
 136   Q   :   -0.224385803   -0.212711182   -0.030559218
 137   Q   :   -0.056156916    0.093035006    0.292992905
 138   Q   :    0.255395933   -0.130397969   -0.066139800
 139   Q   :   -0.200923199    0.037962500   -0.232111756
 140   Q   :   -0.170029629    0.015403210   -0.237418429
 141   Q   :    0.249764174    0.157441290   -0.000186814
 142   Q   :   -0.079772041   -0.174200388    0.229160393
 143   Q   :    0.070494739   -0.152778545   -0.204161823
 144   Q   :    0.176462554    0.090154882    0.199850290
 145   Q   :   -0.253529485    0.079016859    0.010463032
 146   Q   :   -0.205965976   -0.065740066   -0.161086418
 147   Q   :    0.270184603    0.111815004   -0.082896898
 148   Q   :   -0.066460473   -0.055869457    0.242115741
 149   Q   :    0.263482061   -0.097703931    0.024289554
 150   Q   :   -0.226750375   -0.111253230    0.103340855
 151   Q   :   -0.040637552    0.203735925   -0.126647423
 152   Q   :   -0.045307368    0.253717254   -0.062635399
 153   Q   :    0.180447036   -0.157096981   -0.131997699
 154   Q   :   -0.134164166   -0.081531212    0.201239380
 155   Q   :   -0.025990290    0.162059590   -0.180634722
 156   Q   :    0.137774188    0.019546955    0.254795889
 157   Q   :   -0.124763210   -0.192390488   -0.075612019
 158   Q   :   -0.200849747    0.087798165    0.162990080
 159   Q   :    0.207022910   -0.140001886    0.051730598
 160   Q   :   -0.015528602    0.059004415   -0.210177601
 161   Q   :   -0.279737924   -0.052060105   -0.064318153
 162   Q   :    0.112634539    0.162785836    0.207660724
 163   Q   :    0.164135031   -0.107537422   -0.140419321
 164   Q   :   -0.009793726    0.012640585   -0.266490031
 165   Q   :   -0.172592706   -0.040132554    0.190479106
 166   Q   :    0.189137474    0.022734717    0.073641683
 167   Q   :   -0.071870649   -0.123521005    0.234638791
 168   Q   :    0.004410908    0.281226434   -0.040949031
 169   Q   :    0.059522480   -0.146339254   -0.193909745
 170   Q   :    0.047880312   -0.113408087   -0.232492165
 171   Q   :   -0.047867745    0.279552315    0.061214026
 172   Q   :   -0.005531958   -0.160569687    0.171848826
 173   Q   :    0.035486453    0.091771221    0.303778613
 174   Q   :    0.195436584    0.035111639   -0.197193049
 175   Q   :   -0.225253609   -0.122998560   -0.099483230
 176   Q   :    0.084415496   -0.031425816    0.302669328
 177   Q   :    0.153376897    0.105079837   -0.211502215
 178   Q   :   -0.227853315   -0.076355512   -0.087582624
 179   Q   :   -0.052745104    0.219962368    0.162453950
 180   Q   :    0.093754830   -0.241963643    0.087511471
 181   Q   :   -0.043004843    0.019934360   -0.253201714
 182   Q   :    0.242311735   -0.170798467   -0.125652172
 183   Q   :   -0.012948365    0.301270840   -0.036966004
 184   Q   :   -0.229528443   -0.134356396    0.165498097
 185   Q   :    0.172001020   -0.147931537   -0.126353079
 186   Q   :   -0.149531149   -0.069882408    0.205250072
 187   Q   :   -0.020897327    0.219472143   -0.068201687
 188   Q   :   -0.035573258   -0.171509415   -0.200028784
 189   Q   :    0.192659872    0.207517232    0.031678679
 190   Q   :   -0.155187551   -0.030472101    0.180617876
 191   Q   :    0.098367755    0.171484347    0.162200917
 192   Q   :   -0.255255429   -0.032528537   -0.079261674
 193   Q   :    0.147888370   -0.132335009   -0.089976418
 194   Q   :    0.120990874   -0.087095191    0.200986271
 195   Q   :    0.089038019    0.227538030   -0.163632752
 196   Q   :   -0.207401502   -0.134329845   -0.033750086
 197   Q   :    0.017817271   -0.310141882    0.015211418
 198   Q   :   -0.237232379    0.132997944    0.033552773
 199   Q   :    0.214239136    0.164611953   -0.052632831
 200   Q   :    0.165714926    0.175311914   -0.129315964
 201   Q   :   -0.197849044    0.088590579    0.180109786
 202   Q   :    0.028658113   -0.268056381   -0.045840286
 203   Q   :    0.159227141   -0.247427682    0.107342361
 204   Q   :   -0.060042168    0.208156877    0.187913281
 205   Q   :   -0.082739918    0.035640749   -0.294934788
 206   Q   :   -0.158353569   -0.245468013   -0.084223748
 207   Q   :    0.294218180   -0.026128693   -0.006601083
 208   Q   :   -0.141453501    0.266814842    0.105836223
 209   Q   :   -0.069590530    0.114578838    0.230053122
 210   Q   :   -0.004920244    0.139566160   -0.236337992
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 491   Q   :    0.259735428   -0.096236005    0.083222486
 492   Q   :   -0.218206186   -0.112789075   -0.036340941
 493   Q   :   -0.038601677    0.219061453   -0.037890565
 494   Q   :   -0.255956988    0.115461908   -0.000176968
 495   Q   :    0.226979505    0.072209839    0.160151966
 496   Q   :    0.024447019   -0.186729900   -0.152696003
 497   Q   :    0.064033491    0.166351357   -0.192731850
 498   Q   :   -0.187202468    0.016767177    0.205066162
 499   Q   :    0.126678249   -0.170790157   -0.010498591
 500   Q   :    0.072723890   -0.242454343    0.107175656
 501   Q   :   -0.212006514    0.082755937   -0.072038127
 502   Q   :    0.139214029    0.143276905   -0.040490595
 503   Q   :    0.107841314   -0.011213302    0.305734643
 504   Q   :   -0.006126567    0.234550923   -0.158358541
 505   Q   :   -0.113245804   -0.233492995   -0.144890306
 506   Q   :    0.009354930   -0.058532107   -0.261388762
 507   Q   :    0.071721165    0.230496061    0.136163776
 508   Q   :   -0.080786865   -0.169323883    0.126350529
 509   Q   :    0.105019408   -0.260175154    0.018251205
 510   Q   :   -0.293401987    0.066155843   -0.077518400
 511   Q   :    0.194480233    0.199214884    0.067283416
 512   Q   :    0.063683149   -0.218397985    0.200087446
 513   Q   :   -0.203993901    0.146547846   -0.026036280
 514   Q   :    0.148172942    0.068077769   -0.185587234
 515   Q   :    0.214128661    0.158631669    0.143827498
 516   Q   :   -0.208424614    0.105229377   -0.092527333
 517   Q   :    0.008938055   -0.260434627   -0.055376439
 518   Q   :    0.048359282    0.003786018   -0.263100089
 519   Q   :   -0.215367228   -0.152073473    0.114126518
 520   Q   :    0.162471062    0.166827825    0.154669110
 521   Q   :   -0.123310526   -0.224666965    0.022669712
 522   Q   :    0.236296868    0.082828453    0.079403749
 523   Q   :   -0.109108651    0.144611784   -0.090563844
 524   Q   :    0.004135261    0.139401357    0.216120227
 525   Q   :   -0.122509716   -0.200526338   -0.079029590
 526   Q   :    0.124572511    0.058543264   -0.145510523
 527   Q   :    0.124595477   -0.230430705    0.160667568
 528   Q   :   -0.165415671   -0.049647270   -0.182508464
 529   Q   :    0.057133930    0.279661611    0.030101528
 530   Q   :    0.192785888    0.167959571    0.013444837
 531   Q   :    0.025032664   -0.265455355   -0.004782838
 532   Q   :   -0.212193959    0.097034565    0.003068103
 533   Q   :   -0.181308875   -0.086617631   -0.146166677
 534   Q   :    0.242159643   -0.084319072    0.060030126
 535   Q   :   -0.050581543    0.169369765    0.080701179
 536   Q   :   -0.094348520    0.233232431   -0.005841467
 537   Q   :   -0.053338316   -0.214418382    0.150843273
 538   Q   :    0.147922471   -0.016501266   -0.138949208
 539   Q   :   -0.120969001    0.277310350    0.033709706
 540   Q   :    0.240690928   -0.083730633    0.173884565
 541   Q   :   -0.112000351   -0.185090156   -0.208776021
 542   Q   :    0.193896982   -0.037969634   -0.184864888
 543   Q   :   -0.244094669   -0.151999910    0.002320699
 544   Q   :    0.052060371    0.179797515    0.180238598
 545   Q   :    0.256942784   -0.114282810   -0.132886456
 546   Q   :   -0.143085996   -0.166829812    0.212684867
 547   Q   :   -0.112279036    0.271460656   -0.085002382
 548   Q   :    0.256051461   -0.146956700   -0.058897886
 549   Q   :   -0.002676271    0.270279302    0.177572635
 550   Q   :   -0.257691570   -0.121452526   -0.121713603
 551   Q   :   -0.214610270   -0.065682673    0.142186287
 552   Q   :    0.246846917    0.097709692    0.048564081
 553   Q   :   -0.024866710   -0.039674715   -0.183528281
 554   Q   :    0.165178579    0.189343897    0.117098147
 555   Q   :   -0.246752844    0.048887031   -0.141712831
 556   Q   :    0.085123204   -0.245516418    0.019188591
 557   Q   :    0.040620579    0.262942066    0.033254553
 558   Q   :   -0.273003822   -0.104753351   -0.069949048
 559   Q   :    0.229354697   -0.156120873    0.028354005
 560   Q   :   -0.077945406   -0.295553329    0.059304285
 561   Q   :   -0.000626840    0.093815941   -0.265494317
 562   Q   :    0.077442284    0.208350093    0.200891914
 563   Q   :   -0.198051560    0.091780819   -0.193360060
 564   Q   :    0.191012183    0.166959784    0.119720684
 565   Q   :   -0.005038989   -0.263275935    0.079119618
 566   Q   :    0.072664289   -0.240052930   -0.166649457
 567   Q   :   -0.130733301    0.226336357   -0.116280041
 568   Q   :    0.056680125    0.008169702    0.286957431
 569   Q   :    0.093484524   -0.227353322   -0.150856439
 570   Q   :   -0.241938964   -0.019438945    0.168998378
 571   Q   :    0.145203484    0.233548728   -0.016167432
 572   Q   :    0.228323916    0.176908101   -0.055559799
 573   Q   :   -0.110162070   -0.144119055   -0.171870566
 574   Q   :   -0.110895027   -0.034249731    0.239636720
 575   Q   :   -0.096891652   -0.213208132    0.183137990
 576   Q   :   -0.139670529    0.057975329   -0.221659898
 577   Q   :    0.223737616    0.155021924    0.043538609
 578   Q   :    0.069174955    0.193350305    0.170019680
 579   Q   :   -0.065235305    0.046520868   -0.296136157
 580   Q   :   -0.002156959   -0.233449538    0.118489681
 581   Q   :    0.245984006    0.146419235    0.060772519
 582   Q   :   -0.241424076    0.107544604   -0.092420435
 583   Q   :   -0.004741442   -0.256284360    0.042790840
 584   Q   :    0.144170551   -0.200272703   -0.078561922
 585   Q   :    0.055525633    0.245860315    0.019860259
 586   Q   :   -0.200530729   -0.034096771    0.066464083
 587   Q   :   -0.147721087    0.220427956    0.014461049
 588   Q   :    0.281091437   -0.011270344   -0.080548023
 589   Q   :   -0.123085493   -0.216485164    0.070034016
 590   Q   :   -0.023887223    0.270547170   -0.071563169
 591   Q   :   -0.104695170   -0.132382025    0.180020438
 592   Q   :    0.133904860   -0.137683523   -0.107393448
 593   Q   :    0.278121171    0.013006819    0.103450717
 594   Q   :   -0.198520210   -0.112397496    0.149575246
 595   Q   :   -0.068895307    0.092638685   -0.254042565
 596   Q   :   -0.261287299   -0.114047059    0.004121097
 597   Q   :    0.106862498    0.228744420    0.140316265
 598   Q   :    0.152414235   -0.115404334   -0.146453092
 599   Q   :   -0.186859277   -0.002167639   -0.203656544
 600   Q   :   -0.038706776   -0.017894376    0.283373633
 601   Q   :    0.231980130    0.019338441   -0.091630217
 602   Q   :    0.033424595    0.207622148   -0.154654037
 603   Q   :   -0.223948696   -0.134005337    0.070774648
 604   Q   :    0.194165295   -0.075813138    0.084747958

Difference to translation invariance:
           :    0.0001950032    0.0013199651    0.0004972255

Difference to rotation invariance:
           :   -0.0106438095   -0.0028954562    0.0254678284

Norm of the cartesian gradient     ...    6.1128808590
RMS gradient                       ...    0.1436040984
MAX gradient                       ...    0.3184123343

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

Total SCF gradient time            ...      207.839 sec

One electron gradient       ....      30.821 sec  ( 14.8%)
RI-J Coulomb gradient       ....      11.940 sec  (  5.7%)
COSX gradient               ....     123.977 sec  ( 59.7%)
XC gradient                 ....      16.688 sec  (  8.0%)

Maximum memory used throughout the entire SCFGRAD-calculation: 800.6 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                                         ... final096.orca.gbw
Electron density                                ... final096.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (21.847843, 21.062935 19.634108)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.06958       2.08636       0.62687
Nuclear contribution   :      8.60136      -1.03797      -2.88940
                        -----------------------------------------
Total Dipole Moment    :      8.67094       1.04838      -2.26253
                        -----------------------------------------
Magnitude (a.u.)       :      9.02238
Magnitude (Debye)      :     22.93306



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001947     0.001402     0.001261 
Rotational constants in MHz :    58.367434    42.041240    37.790539 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     1.936685    -6.267204     6.194733 
x,y,z [Debye]:     4.922663   -15.929967    15.745760 

 

Timings for individual modules:

Sum of individual times         ...      874.538 sec (=  14.576 min)
GTO integral calculation        ...       13.224 sec (=   0.220 min)   1.5 %
SCF iterations                  ...      649.179 sec (=  10.820 min)  74.2 %
SCF Gradient evaluation         ...      212.135 sec (=   3.536 min)  24.3 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 14 minutes 42 seconds 507 msec
