
                                 *****************
                                 * 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 = final025.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  9.58  10.55  11.49  #1
| 28>   H  10.32  9.98  12.09  #2
| 29>   H  8.67  9.95  11.26  #3
| 30>   C  10.22  10.85  10.15  #4
| 31>   H  10.42  9.96  9.69  #5
| 32>   H  9.46  11.34  9.53  #6
| 33>   C  11.41  11.79  10.19  #7
| 34>   H  11.12  12.56  10.88  #8
| 35>   H  11.5  12.18  9.13  #9
| 36>   C  12.71  11.23  10.8  #10
| 37>   H  12.45  10.68  11.73  #11
| 38>   H  13.45  11.97  11.07  #12
| 39>   O  13.34  10.27  9.85  #13
| 40>   H  12.72  9.57  9.72  #14
| 41>   O  9.2  11.8  12.14  #15
| 42>   H  8.76  11.49  12.99  #16
| 43>   O  13.73  10.43  6.53  #17
| 44>   H  13.97  10.45  7.49  #18
| 45>   H  13.15  9.68  6.36  #19
| 46>   O  8.9  8.26  13.95  #20
| 47>   H  8.04  8.72  13.71  #21
| 48>   H  9.38  8.8  14.62  #22
| 49>   O  12.4  7.41  9.04  #23
| 50>   H  11.53  7.09  9.04  #24
| 51>   H  12.49  7.67  8.11  #25
| 52>   O  15.8  10.63  8.88  #26
| 53>   H  15.08  10.43  9.42  #27
| 54>   H  15.92  9.78  8.42  #28
| 55>   O  9.22  12.72  7.44  #29
| 56>   H  9.12  13.5  8.03  #30
| 57>   H  10.1  12.83  7  #31
| 58>   O  7.39  14.5  9.22  #32
| 59>   H  6.47  14.16  9.12  #33
| 60>   H  7.27  15.42  8.85  #34
| 61>   O  9.29  14.57  11.32  #35
| 62>   H  8.74  14.43  10.54  #36
| 63>   H  9.38  13.71  11.67  #37
| 64>   O  13.95  14.76  10.69  #38
| 65>   H  13.11  15.03  11.02  #39
| 66>   H  14.48  15.54  10.97  #40
| 67>   O  11.47  11.88  6.05  #41
| 68>   H  12.2  11.36  6.44  #42
| 69>   H  11.89  12.78  6.16  #43
| 70>   O  6.71  12.48  5.99  #44
| 71>   H  6.64  13.37  5.66  #45
| 72>   H  7.63  12.43  6.26  #46
| 73>   O  10.35  9.9  15.57  #47
| 74>   H  11.15  9.36  15.51  #48
| 75>   H  10.1  9.84  16.52  #49
| 76>   O  15.81  8.06  7.25  #50
| 77>   H  15.22  7.48  7.76  #51
| 78>   H  15.16  8.35  6.61  #52
| 79>   O  9.88  5.91  10.06  #53
| 80>   H  10.01  6.06  11.01  #54
| 81>   H  8.96  6.09  10.09  #55
| 82>   O  12.62  7.88  6.43  #56
| 83>   H  11.99  7.97  5.72  #57
| 84>   H  12.85  6.96  6.24  #58
| 85>   O  6.26  7.86  12.7  #59
| 86>   H  6.73  7.5  11.94  #60
| 87>   H  6.4  7.15  13.35  #61
| 88>   O  7.71  11.92  14.52  #62
| 89>   H  7.6  11.3  15.27  #63
| 90>   H  8.45  12.48  14.81  #64
| 91>   O  14.79  5.89  8.81  #65
| 92>   H  13.98  6.33  9.08  #66
| 93>   H  14.97  5.24  9.49  #67
| 94>   O  10.39  6.2  13.23  #68
| 95>   H  11.25  6.49  12.81  #69
| 96>   H  9.97  7.06  13.46  #70
| 97>   O  12.6  7.54  11.97  #71
| 98>   H  13.53  7.32  12.06  #72
| 99>   H  12.55  7.59  11.02  #73
|100>   O  5.83  12.77  12.4  #74
|101>   H  6.11  12.3  11.53  #75
|102>   H  6.48  12.38  13  #76
|103>   O  9.64  9.8  7.16  #77
|104>   H  9.17  9.49  6.39  #78
|105>   H  9.85  10.77  7.08  #79
|106>   O  7.22  9.22  8.57  #80
|107>   H  8.14  9.25  8.2  #81
|108>   H  6.96  10.01  9.12  #82
|109>   O  16.51  13.27  11.84  #83
|110>   H  15.59  13.44  11.58  #84
|111>   H  16.83  14.18  11.83  #85
|112>   O  18.29  12.23  9.25  #86
|113>   H  17.4  11.86  9.28  #87
|114>   H  18.3  12.88  9.96  #88
|115>   Q  0.6645  4.65$  18.15$  10.55$
|116>   Q  0.6645  4.77$  18.3$  12.02$
|117>   Q  -1.3290  4.41$  18$  11.31$
|118>   Q  0.6645  18.01$  18.28$  8.15$
|119>   Q  0.6645  18.37$  19.42$  9.03$
|120>   Q  -1.3290  17.88$  19$  8.53$
|121>   Q  0.6645  14.24$  10.08$  14.2$
|122>   Q  0.6645  15.02$  8.81$  13.73$
|123>   Q  -1.3290  14.9$  9.61$  14.02$
|124>   Q  0.6645  20.16$  10.56$  13.09$
|125>   Q  0.6645  18.74$  9.99$  12.92$
|126>   Q  -1.3290  19.58$  9.96$  12.9$
|127>   Q  0.6645  16.97$  4.31$  10.77$
|128>   Q  0.6645  15.86$  3.4$  10.47$
|129>   Q  -1.3290  16.2$  4.05$  10.85$
|130>   Q  0.6645  18.72$  7.22$  4.29$
|131>   Q  0.6645  18.07$  8.35$  5.07$
|132>   Q  -1.3290  18.13$  7.79$  4.44$
|133>   Q  0.6645  12.91$  11.32$  16.49$
|134>   Q  0.6645  13.46$  10.24$  17.32$
|135>   Q  -1.3290  13.31$  11.02$  17.16$
|136>   Q  0.6645  6.36$  11.87$  18.32$
|137>   Q  0.6645  6.99$  10.63$  17.63$
|138>   Q  -1.3290  6.94$  11.46$  17.83$
|139>   Q  0.6645  15.12$  20.01$  13.23$
|140>   Q  0.6645  16.49$  20.27$  13.93$
|141>   Q  -1.3290  15.98$  20.12$  13.26$
|142>   Q  0.6645  4.82$  6.16$  18.17$
|143>   Q  0.6645  5.36$  7.59$  18.15$
|144>   Q  -1.3290  5.42$  6.76$  18.07$
|145>   Q  0.6645  12.57$  15.12$  14.16$
|146>   Q  0.6645  11.65$  15.06$  12.98$
|147>   Q  -1.3290  11.87$  14.87$  13.73$
|148>   Q  0.6645  10.98$  2.31$  9.23$
|149>   Q  0.6645  10.27$  3.67$  9.56$
|150>   Q  -1.3290  10.63$  2.91$  9.73$
|151>   Q  0.6645  20.41$  6.39$  13.77$
|152>   Q  0.6645  21.75$  5.94$  14.53$
|153>   Q  -1.3290  21.24$  6.15$  13.82$
|154>   Q  0.6645  4.86$  16.35$  7.85$
|155>   Q  0.6645  4.24$  15.47$  8.79$
|156>   Q  -1.3290  4.22$  16.03$  8.19$
|157>   Q  0.6645  2.59$  14.3$  11.3$
|158>   Q  0.6645  1.15$  14.73$  11.04$
|159>   Q  -1.3290  1.75$  14.28$  11.37$
|160>   Q  0.6645  19.73$  4.56$  6.94$
|161>   Q  0.6645  18.37$  4.33$  6.03$
|162>   Q  -1.3290  18.99$  4.8$  6.55$
|163>   Q  0.6645  10.86$  4.37$  18.57$
|164>   Q  0.6645  10.61$  4.3$  17.09$
|165>   Q  -1.3290  10.75$  4.7$  17.8$
|166>   Q  0.6645  14.59$  11.02$  2.72$
|167>   Q  0.6645  15.33$  9.59$  2.29$
|168>   Q  -1.3290  14.68$  10.12$  2.65$
|169>   Q  0.6645  17.98$  7.31$  17.24$
|170>   Q  0.6645  19.07$  6.05$  17.61$
|171>   Q  -1.3290  18.71$  6.9$  17.57$
|172>   Q  0.6645  6.97$  13.33$  21.18$
|173>   Q  0.6645  5.44$  13.74$  21.64$
|174>   Q  -1.3290  6.1$  13.37$  21.16$
|175>   Q  0.6645  12.35$  5.67$  4.28$
|176>   Q  0.6645  13.71$  6.41$  4.49$
|177>   Q  -1.3290  13.13$  5.79$  4.55$
|178>   Q  0.6645  3.88$  15.38$  15.61$
|179>   Q  0.6645  4.48$  16.27$  16.74$
|180>   Q  -1.3290  4.31$  15.54$  16.35$
|181>   Q  0.6645  16.88$  11.79$  12.67$
|182>   Q  0.6645  16.46$  10.62$  13.56$
|183>   Q  -1.3290  17.01$  11.19$  13.26$
|184>   Q  0.6645  3.31$  12.15$  16.84$
|185>   Q  0.6645  3.16$  11.76$  15.3$
|186>   Q  -1.3290  3.29$  11.61$  16.2$
|187>   Q  0.6645  1.06$  9.52$  11.36$
|188>   Q  0.6645  1.31$  10.77$  10.76$
|189>   Q  -1.3290  1.31$  10.25$  11.4$
|190>   Q  0.6645  2.9$  13.95$  13.76$
|191>   Q  0.6645  2.11$  15.31$  13.6$
|192>   Q  -1.3290  2.64$  14.78$  13.97$
|193>   Q  0.6645  10.48$  14.27$  17.14$
|194>   Q  0.6645  11.26$  15.46$  17.87$
|195>   Q  -1.3290  10.97$  14.67$  17.75$
|196>   Q  0.6645  5.69$  15.78$  19.99$
|197>   Q  0.6645  5.99$  16.69$  21.11$
|198>   Q  -1.3290  5.66$  16.51$  20.36$
|199>   Q  0.6645  8.84$  4.6$  6.98$
|200>   Q  0.6645  7.8$  4.96$  7.91$
|201>   Q  -1.3290  8.31$  5.1$  7.27$
|202>   Q  0.6645  17.43$  15.41$  4.65$
|203>   Q  0.6645  16.23$  16.49$  4.61$
|204>   Q  -1.3290  16.98$  16.14$  4.89$
|205>   Q  0.6645  19.25$  12.47$  7.29$
|206>   Q  0.6645  20.13$  11.54$  6.3$
|207>   Q  -1.3290  19.55$  12.18$  6.53$
|208>   Q  0.6645  8.91$  1.65$  10.6$
|209>   Q  0.6645  8.56$  0.31$  11.41$
|210>   Q  -1.3290  8.42$  1.06$  10.97$
|211>   Q  0.6645  10.55$  19.12$  15.15$
|212>   Q  0.6645  11.99$  19.51$  15.75$
|213>   Q  -1.3290  11.15$  19.63$  15.55$
|214>   Q  0.6645  15.17$  13.74$  18.89$
|215>   Q  0.6645  15.62$  13.71$  20.27$
|216>   Q  -1.3290  15.04$  13.77$  19.71$
|217>   Q  0.6645  8.39$  15.86$  12.25$
|218>   Q  0.6645  7.56$  15.71$  13.66$
|219>   Q  -1.3290  7.97$  16.11$  12.97$
|220>   Q  0.6645  15.79$  7.47$  12.21$
|221>   Q  0.6645  15.78$  6.31$  13.19$
|222>   Q  -1.3290  15.51$  7.05$  12.9$
|223>   Q  0.6645  19.36$  14.99$  10.48$
|224>   Q  0.6645  20.34$  14.4$  11.49$
|225>   Q  -1.3290  19.99$  14.48$  10.71$
|226>   Q  0.6645  8.67$  6.9$  19.35$
|227>   Q  0.6645  9.65$  6.59$  18.29$
|228>   Q  -1.3290  9.27$  7.11$  18.83$
|229>   Q  0.6645  5.38$  10.48$  10.48$
|230>   Q  0.6645  5.56$  11.6$  9.41$
|231>   Q  -1.3290  5.79$  11.09$  10.1$
|232>   Q  0.6645  4.05$  12.03$  13.22$
|233>   Q  0.6645  2.47$  11.89$  13.04$
|234>   Q  -1.3290  3.22$  12.02$  13.43$
|235>   Q  0.6645  8.55$  19.11$  11.78$
|236>   Q  0.6645  7.61$  17.87$  12.04$
|237>   Q  -1.3290  7.84$  18.66$  11.78$
|238>   Q  0.6645  6.09$  20.39$  9.21$
|239>   Q  0.6645  6.42$  19.63$  10.48$
|240>   Q  -1.3290  5.95$  19.83$  9.79$
|241>   Q  0.6645  15.4$  8.83$  17.19$
|242>   Q  0.6645  16.02$  9.1$  15.82$
|243>   Q  -1.3290  16.05$  8.93$  16.64$
|244>   Q  0.6645  18.11$  13.12$  3.55$
|245>   Q  0.6645  18.33$  13.13$  5.15$
|246>   Q  -1.3290  18.05$  13.42$  4.4$
|247>   Q  0.6645  12.26$  15.03$  6.92$
|248>   Q  0.6645  12.15$  14.89$  5.36$
|249>   Q  -1.3290  11.86$  14.95$  6.17$
|250>   Q  0.6645  16.67$  16.86$  14.84$
|251>   Q  0.6645  16.37$  16.47$  13.36$
|252>   Q  -1.3290  16.68$  16.36$  14.14$
|253>   Q  0.6645  1.61$  12.93$  9.9$
|254>   Q  0.6645  1.58$  11.86$  8.92$
|255>   Q  -1.3290  1.92$  12.28$  9.54$
|256>   Q  0.6645  8.33$  14.11$  18.73$
|257>   Q  0.6645  7.26$  14.48$  17.76$
|258>   Q  -1.3290  7.79$  14.65$  18.35$
|259>   Q  0.6645  17.03$  4.59$  14.13$
|260>   Q  0.6645  15.7$  3.96$  13.67$
|261>   Q  -1.3290  16.19$  4.51$  14.07$
|262>   Q  0.6645  16.26$  4.66$  16.22$
|263>   Q  0.6645  16.32$  3.7$  17.55$
|264>   Q  -1.3290  16.27$  4.45$  17.07$
|265>   Q  0.6645  3.17$  9.7$  5.28$
|266>   Q  0.6645  1.81$  8.99$  4.8$
|267>   Q  -1.3290  2.32$  9.64$  5$
|268>   Q  0.6645  6.71$  14.06$  14.96$
|269>   Q  0.6645  6.03$  15.2$  15.68$
|270>   Q  -1.3290  6.68$  14.82$  15.32$
|271>   Q  0.6645  15.01$  12.53$  5.64$
|272>   Q  0.6645  15.94$  13.55$  4.89$
|273>   Q  -1.3290  15.28$  13.3$  5.36$
|274>   Q  0.6645  13.66$  9.05$  1.3$
|275>   Q  0.6645  13.03$  10.07$  0.38$
|276>   Q  -1.3290  13.3$  9.3$  0.59$
|277>   Q  0.6645  12.19$  17.23$  2.15$
|278>   Q  0.6645  12.59$  15.84$  2.64$
|279>   Q  -1.3290  12.09$  16.41$  2.28$
|280>   Q  0.6645  4.6$  18.95$  14.3$
|281>   Q  0.6645  5.74$  19.7$  13.69$
|282>   Q  -1.3290  5.07$  19.23$  13.67$
|283>   Q  0.6645  8.4$  14.94$  2.6$
|284>   Q  0.6645  7.93$  13.43$  2.76$
|285>   Q  -1.3290  7.83$  14.28$  2.66$
|286>   Q  0.6645  15.56$  15.44$  2.03$
|287>   Q  0.6645  16.75$  15.85$  1.17$
|288>   Q  -1.3290  16.12$  15.35$  1.42$
|289>   Q  0.6645  2.36$  7.05$  14.28$
|290>   Q  0.6645  1.35$  8.05$  15.06$
|291>   Q  -1.3290  2.07$  7.59$  14.9$
|292>   Q  0.6645  11.18$  10.33$  19.73$
|293>   Q  0.6645  12.56$  10.74$  19.1$
|294>   Q  -1.3290  12.01$  10.55$  19.74$
|295>   Q  0.6645  14.3$  17.86$  8.88$
|296>   Q  0.6645  13.84$  16.67$  8.14$
|297>   Q  -1.3290  13.85$  17.47$  8.34$
|298>   Q  0.6645  19.11$  4.56$  13.7$
|299>   Q  0.6645  18.34$  5.42$  12.58$
|300>   Q  -1.3290  18.69$  5.21$  13.35$
|301>   Q  0.6645  12.06$  2.85$  11.08$
|302>   Q  0.6645  13.62$  2.72$  11.33$
|303>   Q  -1.3290  12.78$  2.75$  11.54$
|304>   Q  0.6645  8.24$  17.05$  4.25$
|305>   Q  0.6645  7.89$  18.3$  4.98$
|306>   Q  -1.3290  8.03$  17.45$  4.94$
|307>   Q  0.6645  14.38$  12.9$  16.68$
|308>   Q  0.6645  15.85$  13.21$  16.8$
|309>   Q  -1.3290  15.05$  13.37$  16.58$
|310>   Q  0.6645  6.69$  3.81$  17.76$
|311>   Q  0.6645  6.53$  5.36$  17.6$
|312>   Q  -1.3290  6.73$  4.55$  17.36$
|313>   Q  0.6645  2.71$  4.77$  17.11$
|314>   Q  0.6645  2.95$  4.68$  15.58$
|315>   Q  -1.3290  2.49$  4.69$  16.3$
|316>   Q  0.6645  10.08$  13.22$  18.73$
|317>   Q  0.6645  9$  12.24$  18.25$
|318>   Q  -1.3290  9.44$  12.72$  18.8$
|319>   Q  0.6645  14.18$  2.11$  7.08$
|320>   Q  0.6645  14.59$  0.62$  7.19$
|321>   Q  -1.3290  14.23$  1.34$  7.46$
|322>   Q  0.6645  7.66$  10.88$  21.73$
|323>   Q  0.6645  7.72$  9.6$  22.5$
|324>   Q  -1.3290  7.4$  10.12$  21.96$
|325>   Q  0.6645  0.22$  10.74$  14.8$
|326>   Q  0.6645  1.44$  10.88$  15.68$
|327>   Q  -1.3290  0.72$  10.49$  15.42$
|328>   Q  0.6645  12.52$  5.49$  17.47$
|329>   Q  0.6645  14.05$  4.97$  17.42$
|330>   Q  -1.3290  13.37$  5.52$  17.36$
|331>   Q  0.6645  13.16$  21.05$  12.61$
|332>   Q  0.6645  12.82$  21.28$  14.05$
|333>   Q  -1.3290  13.21$  20.89$  13.44$
|334>   Q  0.6645  10.93$  7.23$  20.2$
|335>   Q  0.6645  11.51$  8.38$  21.06$
|336>   Q  -1.3290  11.09$  7.66$  20.92$
|337>   Q  0.6645  16.42$  3.7$  5.85$
|338>   Q  0.6645  16.89$  2.6$  4.96$
|339>   Q  -1.3290  16.91$  3.38$  5.27$
|340>   Q  0.6645  6.54$  14.8$  3.93$
|341>   Q  0.6645  6.45$  15.81$  5.12$
|342>   Q  -1.3290  6.25$  15.1$  4.68$
|343>   Q  0.6645  2.77$  8.75$  8.47$
|344>   Q  0.6645  3.38$  8.73$  9.78$
|345>   Q  -1.3290  3.12$  8.37$  9.1$
|346>   Q  0.6645  5.08$  4.96$  14.12$
|347>   Q  0.6645  3.81$  5.52$  13.48$
|348>   Q  -1.3290  4.23$  4.99$  14.01$
|349>   Q  0.6645  2.33$  10.5$  7.42$
|350>   Q  0.6645  0.88$  9.87$  7.23$
|351>   Q  -1.3290  1.6$  10.15$  7.65$
|352>   Q  0.6645  2.08$  17.58$  15.86$
|353>   Q  0.6645  1.95$  16.08$  15.65$
|354>   Q  -1.3290  1.66$  16.85$  15.87$
|355>   Q  0.6645  13.84$  2.12$  14.65$
|356>   Q  0.6645  14.29$  0.95$  13.68$
|357>   Q  -1.3290  14.39$  1.62$  14.22$
|358>   Q  0.6645  7.72$  20.13$  13.29$
|359>   Q  0.6645  7.84$  19.58$  14.68$
|360>   Q  -1.3290  7.65$  20.15$  14.12$
|361>   Q  0.6645  12.89$  12.23$  1.33$
|362>   Q  0.6645  12.57$  11.73$  2.79$
|363>   Q  -1.3290  12.83$  12.28$  2.2$
|364>   Q  0.6645  14.41$  14.93$  15.52$
|365>   Q  0.6645  14.74$  15.78$  14.35$
|366>   Q  -1.3290  14.26$  15.47$  14.94$
|367>   Q  0.6645  5.64$  5.81$  8.06$
|368>   Q  0.6645  4.99$  4.74$  8.8$
|369>   Q  -1.3290  5.62$  5.23$  8.62$
|370>   Q  0.6645  12.3$  18.7$  5.24$
|371>   Q  0.6645  13.28$  18.18$  6.39$
|372>   Q  -1.3290  13.06$  18.43$  5.59$
|373>   Q  0.6645  6.16$  9.08$  20.69$
|374>   Q  0.6645  5.19$  9.59$  19.53$
|375>   Q  -1.3290  5.53$  9.04$  20.09$
|376>   Q  0.6645  12.6$  3.41$  13.55$
|377>   Q  0.6645  12.98$  4.17$  14.81$
|378>   Q  -1.3290  12.54$  3.62$  14.36$
|379>   Q  0.6645  21.96$  11.95$  8.42$
|380>   Q  0.6645  21.1$  12.67$  9.56$
|381>   Q  -1.3290  21.58$  12.05$  9.17$
|382>   Q  0.6645  3.93$  12.94$  8.79$
|383>   Q  0.6645  4.77$  12.83$  7.48$
|384>   Q  -1.3290  4.64$  12.91$  8.3$
|385>   Q  0.6645  3.46$  8.43$  16.39$
|386>   Q  0.6645  4$  9.81$  16.37$
|387>   Q  -1.3290  4.02$  8.98$  16.56$
|388>   Q  0.6645  5.87$  10.91$  6.02$
|389>   Q  0.6645  5.49$  9.35$  6.37$
|390>   Q  -1.3290  5.34$  10.16$  6.06$
|391>   Q  0.6645  7.78$  8.35$  16.85$
|392>   Q  0.6645  6.44$  8.73$  16.43$
|393>   Q  -1.3290  7.18$  8.89$  16.72$
|394>   Q  0.6645  7.22$  7.66$  9.61$
|395>   Q  0.6645  6.74$  6.21$  9.93$
|396>   Q  -1.3290  7.21$  6.89$  10.02$
|397>   Q  0.6645  6.76$  6.29$  19.58$
|398>   Q  0.6645  7.5$  4.95$  19.79$
|399>   Q  -1.3290  7.21$  5.72$  20.02$
|400>   Q  0.6645  11.87$  17.42$  13.18$
|401>   Q  0.6645  12.46$  18.88$  13.4$
|402>   Q  -1.3290  12.47$  18.02$  13.38$
|403>   Q  0.6645  2.85$  14.21$  18.78$
|404>   Q  0.6645  3.92$  14.03$  17.72$
|405>   Q  -1.3290  3.4$  13.76$  18.3$
|406>   Q  0.6645  0.62$  15.75$  9.25$
|407>   Q  0.6645  -0.71$  15.39$  10.01$
|408>   Q  -1.3290  -0.02$  15.84$  9.82$
|409>   Q  0.6645  15.51$  17.54$  11.44$
|410>   Q  0.6645  14.25$  17.51$  12.39$
|411>   Q  -1.3290  14.95$  17.22$  12.01$
|412>   Q  0.6645  8.38$  17.21$  1.67$
|413>   Q  0.6645  9.67$  17.01$  2.43$
|414>   Q  -1.3290  8.85$  16.95$  2.31$
|415>   Q  0.6645  12.38$  12.81$  14.5$
|416>   Q  0.6645  11.28$  11.8$  14.89$
|417>   Q  -1.3290  12.08$  12.06$  14.81$
|418>   Q  0.6645  12.19$  18$  8.81$
|419>   Q  0.6645  10.77$  17.55$  8.71$
|420>   Q  -1.3290  11.37$  18.08$  8.95$
|421>   Q  0.6645  8.57$  1.64$  16.54$
|422>   Q  0.6645  10.03$  1.84$  16.91$
|423>   Q  -1.3290  9.25$  2.12$  16.72$
|424>   Q  0.6645  14.08$  14.42$  4.36$
|425>   Q  0.6645  13.24$  13.84$  3.21$
|426>   Q  -1.3290  13.5$  14.47$  3.75$
|427>   Q  0.6645  10.12$  18.4$  4.99$
|428>   Q  0.6645  10.51$  19.63$  4.04$
|429>   Q  -1.3290  10.51$  19.15$  4.76$
|430>   Q  0.6645  8.48$  17.59$  16.36$
|431>   Q  0.6645  8.2$  17.4$  14.89$
|432>   Q  -1.3290  8.47$  17.8$  15.56$
|433>   Q  0.6645  8.93$  10.22$  18.72$
|434>   Q  0.6645  9.53$  8.92$  18.53$
|435>   Q  -1.3290  9.55$  9.75$  18.48$
|436>   Q  0.6645  4.92$  14.21$  11.22$
|437>   Q  0.6645  4.38$  15.6$  11.19$
|438>   Q  -1.3290  4.45$  14.81$  10.9$
|439>   Q  0.6645  11.14$  15.28$  0.79$
|440>   Q  0.6645  11.43$  13.89$  0.5$
|441>   Q  -1.3290  11.06$  14.59$  0.35$
|442>   Q  0.6645  6.04$  18.64$  17.73$
|443>   Q  0.6645  5.64$  17.32$  18.41$
|444>   Q  -1.3290  5.65$  17.9$  17.79$
|445>   Q  0.6645  9.21$  13.57$  21.97$
|446>   Q  0.6645  9.37$  12.65$  20.9$
|447>   Q  -1.3290  9.09$  12.85$  21.64$
|448>   Q  0.6645  4.62$  8.88$  12.13$
|449>   Q  0.6645  3.21$  9.53$  12.04$
|450>   Q  -1.3290  3.94$  9.21$  11.74$
|451>   Q  0.6645  6.5$  17.97$  8.76$
|452>   Q  0.6645  6.66$  17.44$  7.32$
|453>   Q  -1.3290  6.77$  17.43$  8.14$
|454>   Q  0.6645  13.61$  17.89$  15.83$
|455>   Q  0.6645  12.93$  18.03$  17.24$
|456>   Q  -1.3290  13.41$  18.29$  16.56$
|457>   Q  0.6645  10.78$  21.24$  8.51$
|458>   Q  0.6645  11.09$  19.82$  9.06$
|459>   Q  -1.3290  11.05$  20.68$  9.08$
|460>   Q  0.6645  22.21$  11.32$  12.59$
|461>   Q  0.6645  21.39$  12.45$  13.4$
|462>   Q  -1.3290  21.73$  11.65$  13.26$
|463>   Q  0.6645  6.14$  2.05$  5.9$
|464>   Q  0.6645  5.62$  3.56$  5.71$
|465>   Q  -1.3290  5.68$  2.71$  5.58$
|466>   Q  0.6645  14.03$  8.67$  18.7$
|467>   Q  0.6645  13.57$  7.48$  17.83$
|468>   Q  -1.3290  13.78$  8.29$  17.98$
|469>   Q  0.6645  5.41$  7.87$  2.99$
|470>   Q  0.6645  5.71$  8.94$  4.28$
|471>   Q  -1.3290  5.85$  8.29$  3.68$
|472>   Q  0.6645  6.38$  2.93$  13.3$
|473>   Q  0.6645  6.96$  1.84$  12.41$
|474>   Q  -1.3290  6.44$  2.15$  13.01$
|475>   Q  0.6645  19.91$  9.53$  15.9$
|476>   Q  0.6645  21.35$  9.74$  16.27$
|477>   Q  -1.3290  20.55$  9.63$  16.43$
|478>   Q  0.6645  14.17$  14.7$  8.6$
|479>   Q  0.6645  14.57$  14.46$  7.13$
|480>   Q  -1.3290  14.08$  14.72$  7.78$
|481>   Q  0.6645  14.06$  4.46$  5.84$
|482>   Q  0.6645  14.65$  4.57$  7.2$
|483>   Q  -1.3290  14.42$  4.16$  6.53$
|484>   Q  0.6645  5.28$  11.89$  20.24$
|485>   Q  0.6645  4.22$  12$  19.14$
|486>   Q  -1.3290  4.87$  11.67$  19.54$
|487>   Q  0.6645  10.68$  0.79$  7.35$
|488>   Q  0.6645  12.11$  1.16$  7.65$
|489>   Q  -1.3290  11.3$  1.29$  7.61$
|490>   Q  0.6645  18.69$  19.24$  11.34$
|491>   Q  0.6645  17.3$  18.88$  11.91$
|492>   Q  -1.3290  18.09$  18.7$  11.6$
|493>   Q  0.6645  18.78$  16.42$  7.67$
|494>   Q  0.6645  17.46$  16.05$  6.93$
|495>   Q  -1.3290  17.96$  16.16$  7.6$
|496>   Q  0.6645  10.36$  14.21$  14.85$
|497>   Q  0.6645  8.89$  14.68$  15.44$
|498>   Q  -1.3290  9.57$  14.16$  15.29$
|499>   Q  0.6645  8.5$  16.56$  18.42$
|500>   Q  0.6645  8.16$  17.99$  18.9$
|501>   Q  -1.3290  8.5$  17.41$  18.39$
|502>   Q  0.6645  9.35$  2.6$  2.77$
|503>   Q  0.6645  9.87$  3.84$  3.51$
|504>   Q  -1.3290  9.74$  3.03$  3.41$
|505>   Q  0.6645  9.24$  3.09$  14.9$
|506>   Q  0.6645  10.05$  4.02$  13.94$
|507>   Q  -1.3290  9.49$  3.42$  14.15$
|508>   Q  0.6645  10.84$  17.58$  18.54$
|509>   Q  0.6645  12.07$  16.88$  19.26$
|510>   Q  -1.3290  11.67$  17.49$  18.76$
|511>   Q  0.6645  17.69$  14.76$  14.65$
|512>   Q  0.6645  17.66$  13.32$  14.03$
|513>   Q  -1.3290  17.93$  13.95$  14.51$
|514>   Q  0.6645  16.92$  7.25$  10.02$
|515>   Q  0.6645  17.2$  8.72$  10.51$
|516>   Q  -1.3290  16.82$  7.96$  10.51$
|517>   Q  0.6645  2.48$  4.77$  9.53$
|518>   Q  0.6645  2.93$  6.13$  9.05$
|519>   Q  -1.3290  2.69$  5.35$  8.97$
|520>   Q  0.6645  8.71$  8.33$  2.26$
|521>   Q  0.6645  7.24$  9.19$  2.62$
|522>   Q  -1.3290  8.13$  9.01$  2.38$
|523>   Q  0.6645  10.41$  8.75$  4.08$
|524>   Q  0.6645  9.66$  7.82$  4.96$
|525>   Q  -1.3290  10.31$  8.07$  4.55$
|526>   Q  0.6645  17.57$  7.52$  7.71$
|527>   Q  0.6645  18.63$  6.31$  7.53$
|528>   Q  -1.3290  18.26$  7.02$  7.92$
|529>   Q  0.6645  19.28$  9.9$  10.97$
|530>   Q  0.6645  18.69$  10.54$  9.73$
|531>   Q  -1.3290  18.89$  9.89$  10.23$
|532>   Q  0.6645  15.21$  19.91$  10.02$
|533>   Q  0.6645  16.28$  19$  9.63$
|534>   Q  -1.3290  15.55$  19.18$  9.97$
|535>   Q  0.6645  14.21$  17.98$  4.13$
|536>   Q  0.6645  15.51$  18.71$  3.66$
|537>   Q  -1.3290  15.03$  18.04$  3.82$
|538>   Q  0.6645  2.89$  10.04$  18.04$
|539>   Q  0.6645  1.45$  10.53$  18.3$
|540>   Q  -1.3290  2.18$  10.11$  18.46$
|541>   Q  0.6645  20.06$  7.92$  8.13$
|542>   Q  0.6645  20.41$  9.28$  8.77$
|543>   Q  -1.3290  20.55$  8.59$  8.28$
|544>   Q  0.6645  2.39$  15.2$  7.74$
|545>   Q  0.6645  1.19$  14.21$  7.48$
|546>   Q  -1.3290  1.55$  14.94$  7.72$
|547>   Q  0.6645  11.86$  15.27$  21.04$
|548>   Q  0.6645  13.01$  14.9$  20.12$
|549>   Q  -1.3290  12.5$  15.42$  20.52$
|550>   Q  0.6645  7.73$  4.73$  14.26$
|551>   Q  0.6645  6.72$  4.64$  15.32$
|552>   Q  -1.3290  6.96$  4.83$  14.55$
|553>   Q  0.6645  4.67$  7.66$  8.17$
|554>   Q  0.6645  6.13$  8.07$  7.74$
|555>   Q  -1.3290  5.4$  7.65$  7.71$
|556>   Q  0.6645  19.81$  14.43$  13.9$
|557>   Q  0.6645  21.19$  15.11$  13.34$
|558>   Q  -1.3290  20.56$  14.46$  13.46$
|559>   Q  0.6645  4.3$  6.26$  6.22$
|560>   Q  0.6645  3.6$  5.1$  6.9$
|561>   Q  -1.3290  4.18$  5.46$  6.37$
|562>   Q  0.6645  10.33$  6.16$  3.7$
|563>   Q  0.6645  10.25$  5.9$  2.26$
|564>   Q  -1.3290  10.56$  5.74$  3.03$
|565>   Q  0.6645  19.43$  4.63$  10.55$
|566>   Q  0.6645  18.55$  5.74$  9.77$
|567>   Q  -1.3290  18.69$  5.03$  10.25$
|568>   Q  0.6645  7.55$  7.55$  4.93$
|569>   Q  0.6645  8.02$  6.71$  6.2$
|570>   Q  -1.3290  7.94$  7.42$  5.67$
|571>   Q  0.6645  4.22$  15.33$  4.38$
|572>   Q  0.6645  2.91$  15.1$  3.53$
|573>   Q  -1.3290  3.4$  15.34$  4.2$
|574>   Q  0.6645  10.38$  16.15$  6.66$
|575>   Q  0.6645  8.9$  16.68$  7.01$
|576>   Q  -1.3290  9.77$  16.63$  7.02$
|577>   Q  0.6645  2.26$  5.98$  11.92$
|578>   Q  0.6645  2.71$  7.38$  11.8$
|579>   Q  -1.3290  2.76$  6.61$  12.1$
|580>   Q  0.6645  0.15$  7.32$  12.59$
|581>   Q  0.6645  -0.48$  7.98$  11.42$
|582>   Q  -1.3290  0.18$  7.74$  11.87$
|583>   Q  0.6645  17.36$  15.78$  9.39$
|584>   Q  0.6645  17.79$  16.6$  10.67$
|585>   Q  -1.3290  17.54$  15.87$  10.23$
|586>   Q  0.6645  20.97$  10.11$  5.25$
|587>   Q  0.6645  20.85$  9.52$  6.71$
|588>   Q  -1.3290  21.13$  10.08$  6.11$
|589>   Q  0.6645  11.57$  1.24$  12.56$
|590>   Q  0.6645  10.26$  1.9$  13.12$
|591>   Q  -1.3290  10.81$  1.28$  12.9$
|592>   Q  0.6645  12.73$  7.86$  14.16$
|593>   Q  0.6645  13.35$  8.07$  15.45$
|594>   Q  -1.3290  12.73$  8.13$  14.95$
|595>   Q  0.6645  9.94$  21.51$  12.41$
|596>   Q  0.6645  10.41$  20.93$  11.05$
|597>   Q  -1.3290  9.94$  20.96$  11.77$
|598>   Q  0.6645  14.72$  4.44$  2.37$
|599>   Q  0.6645  13.66$  5.4$  2.81$
|600>   Q  -1.3290  14.17$  5.05$  2.27$
|601>   Q  0.6645  5.74$  10.87$  1.27$
|602>   Q  0.6645  4.77$  10.74$  2.59$
|603>   Q  -1.3290  5.28$  11.13$  1.95$
|604>   Q  0.6645  14.57$  8.56$  3.9$
|605>   Q  0.6645  15.88$  7.69$  4.26$
|606>   Q  -1.3290  15.01$  7.88$  4.21$
|607>   Q  0.6645  18.12$  12.2$  17.48$
|608>   Q  0.6645  18.07$  13.36$  16.36$
|609>   Q  -1.3290  17.91$  12.95$  17.13$
|610>   Q  0.6645  10.62$  15.95$  10.99$
|611>   Q  0.6645  11.63$  17.16$  10.85$
|612>   Q  -1.3290  11.33$  16.45$  11.19$
|613>   Q  0.6645  17.51$  10.09$  17.85$
|614>   Q  0.6645  18.93$  9.79$  18.34$
|615>   Q  -1.3290  18.18$  10.19$  18.34$
|616>   Q  0.6645  10.36$  2.73$  6.62$
|617>   Q  0.6645  9.58$  2.98$  5.33$
|618>   Q  -1.3290  9.66$  2.91$  6.16$
|619>   Q  0.6645  13.7$  12.64$  21.44$
|620>   Q  0.6645  12.49$  11.77$  21.02$
|621>   Q  -1.3290  12.98$  12.18$  21.59$
|622>   Q  0.6645  15.04$  1.54$  9.27$
|623>   Q  0.6645  15.62$  1.27$  10.69$
|624>   Q  -1.3290  15.12$  1.66$  10.12$
|625>   Q  0.6645  10.55$  11.07$  3.12$
|626>   Q  0.6645  11.24$  11.04$  4.46$
|627>   Q  -1.3290  11.05$  10.75$  3.69$
|628>   Q  0.6645  9.15$  11.92$  1.18$
|629>   Q  0.6645  8.7$  10.78$  2.14$
|630>   Q  -1.3290  9.03$  11.54$  1.91$
|631>   Q  0.6645  17.15$  17.39$  17.18$
|632>   Q  0.6645  15.91$  18.42$  17.05$
|633>   Q  -1.3290  16.55$  17.93$  16.78$
|634> *
|635> 
|636>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      9.580000   10.550000   11.490000
  H     10.320000    9.980000   12.090000
  H      8.670000    9.950000   11.260000
  C     10.220000   10.850000   10.150000
  H     10.420000    9.960000    9.690000
  H      9.460000   11.340000    9.530000
  C     11.410000   11.790000   10.190000
  H     11.120000   12.560000   10.880000
  H     11.500000   12.180000    9.130000
  C     12.710000   11.230000   10.800000
  H     12.450000   10.680000   11.730000
  H     13.450000   11.970000   11.070000
  O     13.340000   10.270000    9.850000
  H     12.720000    9.570000    9.720000
  O      9.200000   11.800000   12.140000
  H      8.760000   11.490000   12.990000
  O     13.730000   10.430000    6.530000
  H     13.970000   10.450000    7.490000
  H     13.150000    9.680000    6.360000
  O      8.900000    8.260000   13.950000
  H      8.040000    8.720000   13.710000
  H      9.380000    8.800000   14.620000
  O     12.400000    7.410000    9.040000
  H     11.530000    7.090000    9.040000
  H     12.490000    7.670000    8.110000
  O     15.800000   10.630000    8.880000
  H     15.080000   10.430000    9.420000
  H     15.920000    9.780000    8.420000
  O      9.220000   12.720000    7.440000
  H      9.120000   13.500000    8.030000
  H     10.100000   12.830000    7.000000
  O      7.390000   14.500000    9.220000
  H      6.470000   14.160000    9.120000
  H      7.270000   15.420000    8.850000
  O      9.290000   14.570000   11.320000
  H      8.740000   14.430000   10.540000
  H      9.380000   13.710000   11.670000
  O     13.950000   14.760000   10.690000
  H     13.110000   15.030000   11.020000
  H     14.480000   15.540000   10.970000
  O     11.470000   11.880000    6.050000
  H     12.200000   11.360000    6.440000
  H     11.890000   12.780000    6.160000
  O      6.710000   12.480000    5.990000
  H      6.640000   13.370000    5.660000
  H      7.630000   12.430000    6.260000
  O     10.350000    9.900000   15.570000
  H     11.150000    9.360000   15.510000
  H     10.100000    9.840000   16.520000
  O     15.810000    8.060000    7.250000
  H     15.220000    7.480000    7.760000
  H     15.160000    8.350000    6.610000
  O      9.880000    5.910000   10.060000
  H     10.010000    6.060000   11.010000
  H      8.960000    6.090000   10.090000
  O     12.620000    7.880000    6.430000
  H     11.990000    7.970000    5.720000
  H     12.850000    6.960000    6.240000
  O      6.260000    7.860000   12.700000
  H      6.730000    7.500000   11.940000
  H      6.400000    7.150000   13.350000
  O      7.710000   11.920000   14.520000
  H      7.600000   11.300000   15.270000
  H      8.450000   12.480000   14.810000
  O     14.790000    5.890000    8.810000
  H     13.980000    6.330000    9.080000
  H     14.970000    5.240000    9.490000
  O     10.390000    6.200000   13.230000
  H     11.250000    6.490000   12.810000
  H      9.970000    7.060000   13.460000
  O     12.600000    7.540000   11.970000
  H     13.530000    7.320000   12.060000
  H     12.550000    7.590000   11.020000
  O      5.830000   12.770000   12.400000
  H      6.110000   12.300000   11.530000
  H      6.480000   12.380000   13.000000
  O      9.640000    9.800000    7.160000
  H      9.170000    9.490000    6.390000
  H      9.850000   10.770000    7.080000
  O      7.220000    9.220000    8.570000
  H      8.140000    9.250000    8.200000
  H      6.960000   10.010000    9.120000
  O     16.510000   13.270000   11.840000
  H     15.590000   13.440000   11.580000
  H     16.830000   14.180000   11.830000
  O     18.290000   12.230000    9.250000
  H     17.400000   11.860000    9.280000
  H     18.300000   12.880000    9.960000
  Q      4.650000   18.150000   10.550000
  Q      4.770000   18.300000   12.020000
  Q      4.410000   18.000000   11.310000
  Q     18.010000   18.280000    8.150000
  Q     18.370000   19.420000    9.030000
  Q     17.880000   19.000000    8.530000
  Q     14.240000   10.080000   14.200000
  Q     15.020000    8.810000   13.730000
  Q     14.900000    9.610000   14.020000
  Q     20.160000   10.560000   13.090000
  Q     18.740000    9.990000   12.920000
  Q     19.580000    9.960000   12.900000
  Q     16.970000    4.310000   10.770000
  Q     15.860000    3.400000   10.470000
  Q     16.200000    4.050000   10.850000
  Q     18.720000    7.220000    4.290000
  Q     18.070000    8.350000    5.070000
  Q     18.130000    7.790000    4.440000
  Q     12.910000   11.320000   16.490000
  Q     13.460000   10.240000   17.320000
  Q     13.310000   11.020000   17.160000
  Q      6.360000   11.870000   18.320000
  Q      6.990000   10.630000   17.630000
  Q      6.940000   11.460000   17.830000
  Q     15.120000   20.010000   13.230000
  Q     16.490000   20.270000   13.930000
  Q     15.980000   20.120000   13.260000
  Q      4.820000    6.160000   18.170000
  Q      5.360000    7.590000   18.150000
  Q      5.420000    6.760000   18.070000
  Q     12.570000   15.120000   14.160000
  Q     11.650000   15.060000   12.980000
  Q     11.870000   14.870000   13.730000
  Q     10.980000    2.310000    9.230000
  Q     10.270000    3.670000    9.560000
  Q     10.630000    2.910000    9.730000
  Q     20.410000    6.390000   13.770000
  Q     21.750000    5.940000   14.530000
  Q     21.240000    6.150000   13.820000
  Q      4.860000   16.350000    7.850000
  Q      4.240000   15.470000    8.790000
  Q      4.220000   16.030000    8.190000
  Q      2.590000   14.300000   11.300000
  Q      1.150000   14.730000   11.040000
  Q      1.750000   14.280000   11.370000
  Q     19.730000    4.560000    6.940000
  Q     18.370000    4.330000    6.030000
  Q     18.990000    4.800000    6.550000
  Q     10.860000    4.370000   18.570000
  Q     10.610000    4.300000   17.090000
  Q     10.750000    4.700000   17.800000
  Q     14.590000   11.020000    2.720000
  Q     15.330000    9.590000    2.290000
  Q     14.680000   10.120000    2.650000
  Q     17.980000    7.310000   17.240000
  Q     19.070000    6.050000   17.610000
  Q     18.710000    6.900000   17.570000
  Q      6.970000   13.330000   21.180000
  Q      5.440000   13.740000   21.640000
  Q      6.100000   13.370000   21.160000
  Q     12.350000    5.670000    4.280000
  Q     13.710000    6.410000    4.490000
  Q     13.130000    5.790000    4.550000
  Q      3.880000   15.380000   15.610000
  Q      4.480000   16.270000   16.740000
  Q      4.310000   15.540000   16.350000
  Q     16.880000   11.790000   12.670000
  Q     16.460000   10.620000   13.560000
  Q     17.010000   11.190000   13.260000
  Q      3.310000   12.150000   16.840000
  Q      3.160000   11.760000   15.300000
  Q      3.290000   11.610000   16.200000
  Q      1.060000    9.520000   11.360000
  Q      1.310000   10.770000   10.760000
  Q      1.310000   10.250000   11.400000
  Q      2.900000   13.950000   13.760000
  Q      2.110000   15.310000   13.600000
  Q      2.640000   14.780000   13.970000
  Q     10.480000   14.270000   17.140000
  Q     11.260000   15.460000   17.870000
  Q     10.970000   14.670000   17.750000
  Q      5.690000   15.780000   19.990000
  Q      5.990000   16.690000   21.110000
  Q      5.660000   16.510000   20.360000
  Q      8.840000    4.600000    6.980000
  Q      7.800000    4.960000    7.910000
  Q      8.310000    5.100000    7.270000
  Q     17.430000   15.410000    4.650000
  Q     16.230000   16.490000    4.610000
  Q     16.980000   16.140000    4.890000
  Q     19.250000   12.470000    7.290000
  Q     20.130000   11.540000    6.300000
  Q     19.550000   12.180000    6.530000
  Q      8.910000    1.650000   10.600000
  Q      8.560000    0.310000   11.410000
  Q      8.420000    1.060000   10.970000
  Q     10.550000   19.120000   15.150000
  Q     11.990000   19.510000   15.750000
  Q     11.150000   19.630000   15.550000
  Q     15.170000   13.740000   18.890000
  Q     15.620000   13.710000   20.270000
  Q     15.040000   13.770000   19.710000
  Q      8.390000   15.860000   12.250000
  Q      7.560000   15.710000   13.660000
  Q      7.970000   16.110000   12.970000
  Q     15.790000    7.470000   12.210000
  Q     15.780000    6.310000   13.190000
  Q     15.510000    7.050000   12.900000
  Q     19.360000   14.990000   10.480000
  Q     20.340000   14.400000   11.490000
  Q     19.990000   14.480000   10.710000
  Q      8.670000    6.900000   19.350000
  Q      9.650000    6.590000   18.290000
  Q      9.270000    7.110000   18.830000
  Q      5.380000   10.480000   10.480000
  Q      5.560000   11.600000    9.410000
  Q      5.790000   11.090000   10.100000
  Q      4.050000   12.030000   13.220000
  Q      2.470000   11.890000   13.040000
  Q      3.220000   12.020000   13.430000
  Q      8.550000   19.110000   11.780000
  Q      7.610000   17.870000   12.040000
  Q      7.840000   18.660000   11.780000
  Q      6.090000   20.390000    9.210000
  Q      6.420000   19.630000   10.480000
  Q      5.950000   19.830000    9.790000
  Q     15.400000    8.830000   17.190000
  Q     16.020000    9.100000   15.820000
  Q     16.050000    8.930000   16.640000
  Q     18.110000   13.120000    3.550000
  Q     18.330000   13.130000    5.150000
  Q     18.050000   13.420000    4.400000
  Q     12.260000   15.030000    6.920000
  Q     12.150000   14.890000    5.360000
  Q     11.860000   14.950000    6.170000
  Q     16.670000   16.860000   14.840000
  Q     16.370000   16.470000   13.360000
  Q     16.680000   16.360000   14.140000
  Q      1.610000   12.930000    9.900000
  Q      1.580000   11.860000    8.920000
  Q      1.920000   12.280000    9.540000
  Q      8.330000   14.110000   18.730000
  Q      7.260000   14.480000   17.760000
  Q      7.790000   14.650000   18.350000
  Q     17.030000    4.590000   14.130000
  Q     15.700000    3.960000   13.670000
  Q     16.190000    4.510000   14.070000
  Q     16.260000    4.660000   16.220000
  Q     16.320000    3.700000   17.550000
  Q     16.270000    4.450000   17.070000
  Q      3.170000    9.700000    5.280000
  Q      1.810000    8.990000    4.800000
  Q      2.320000    9.640000    5.000000
  Q      6.710000   14.060000   14.960000
  Q      6.030000   15.200000   15.680000
  Q      6.680000   14.820000   15.320000
  Q     15.010000   12.530000    5.640000
  Q     15.940000   13.550000    4.890000
  Q     15.280000   13.300000    5.360000
  Q     13.660000    9.050000    1.300000
  Q     13.030000   10.070000    0.380000
  Q     13.300000    9.300000    0.590000
  Q     12.190000   17.230000    2.150000
  Q     12.590000   15.840000    2.640000
  Q     12.090000   16.410000    2.280000
  Q      4.600000   18.950000   14.300000
  Q      5.740000   19.700000   13.690000
  Q      5.070000   19.230000   13.670000
  Q      8.400000   14.940000    2.600000
  Q      7.930000   13.430000    2.760000
  Q      7.830000   14.280000    2.660000
  Q     15.560000   15.440000    2.030000
  Q     16.750000   15.850000    1.170000
  Q     16.120000   15.350000    1.420000
  Q      2.360000    7.050000   14.280000
  Q      1.350000    8.050000   15.060000
  Q      2.070000    7.590000   14.900000
  Q     11.180000   10.330000   19.730000
  Q     12.560000   10.740000   19.100000
  Q     12.010000   10.550000   19.740000
  Q     14.300000   17.860000    8.880000
  Q     13.840000   16.670000    8.140000
  Q     13.850000   17.470000    8.340000
  Q     19.110000    4.560000   13.700000
  Q     18.340000    5.420000   12.580000
  Q     18.690000    5.210000   13.350000
  Q     12.060000    2.850000   11.080000
  Q     13.620000    2.720000   11.330000
  Q     12.780000    2.750000   11.540000
  Q      8.240000   17.050000    4.250000
  Q      7.890000   18.300000    4.980000
  Q      8.030000   17.450000    4.940000
  Q     14.380000   12.900000   16.680000
  Q     15.850000   13.210000   16.800000
  Q     15.050000   13.370000   16.580000
  Q      6.690000    3.810000   17.760000
  Q      6.530000    5.360000   17.600000
  Q      6.730000    4.550000   17.360000
  Q      2.710000    4.770000   17.110000
  Q      2.950000    4.680000   15.580000
  Q      2.490000    4.690000   16.300000
  Q     10.080000   13.220000   18.730000
  Q      9.000000   12.240000   18.250000
  Q      9.440000   12.720000   18.800000
  Q     14.180000    2.110000    7.080000
  Q     14.590000    0.620000    7.190000
  Q     14.230000    1.340000    7.460000
  Q      7.660000   10.880000   21.730000
  Q      7.720000    9.600000   22.500000
  Q      7.400000   10.120000   21.960000
  Q      0.220000   10.740000   14.800000
  Q      1.440000   10.880000   15.680000
  Q      0.720000   10.490000   15.420000
  Q     12.520000    5.490000   17.470000
  Q     14.050000    4.970000   17.420000
  Q     13.370000    5.520000   17.360000
  Q     13.160000   21.050000   12.610000
  Q     12.820000   21.280000   14.050000
  Q     13.210000   20.890000   13.440000
  Q     10.930000    7.230000   20.200000
  Q     11.510000    8.380000   21.060000
  Q     11.090000    7.660000   20.920000
  Q     16.420000    3.700000    5.850000
  Q     16.890000    2.600000    4.960000
  Q     16.910000    3.380000    5.270000
  Q      6.540000   14.800000    3.930000
  Q      6.450000   15.810000    5.120000
  Q      6.250000   15.100000    4.680000
  Q      2.770000    8.750000    8.470000
  Q      3.380000    8.730000    9.780000
  Q      3.120000    8.370000    9.100000
  Q      5.080000    4.960000   14.120000
  Q      3.810000    5.520000   13.480000
  Q      4.230000    4.990000   14.010000
  Q      2.330000   10.500000    7.420000
  Q      0.880000    9.870000    7.230000
  Q      1.600000   10.150000    7.650000
  Q      2.080000   17.580000   15.860000
  Q      1.950000   16.080000   15.650000
  Q      1.660000   16.850000   15.870000
  Q     13.840000    2.120000   14.650000
  Q     14.290000    0.950000   13.680000
  Q     14.390000    1.620000   14.220000
  Q      7.720000   20.130000   13.290000
  Q      7.840000   19.580000   14.680000
  Q      7.650000   20.150000   14.120000
  Q     12.890000   12.230000    1.330000
  Q     12.570000   11.730000    2.790000
  Q     12.830000   12.280000    2.200000
  Q     14.410000   14.930000   15.520000
  Q     14.740000   15.780000   14.350000
  Q     14.260000   15.470000   14.940000
  Q      5.640000    5.810000    8.060000
  Q      4.990000    4.740000    8.800000
  Q      5.620000    5.230000    8.620000
  Q     12.300000   18.700000    5.240000
  Q     13.280000   18.180000    6.390000
  Q     13.060000   18.430000    5.590000
  Q      6.160000    9.080000   20.690000
  Q      5.190000    9.590000   19.530000
  Q      5.530000    9.040000   20.090000
  Q     12.600000    3.410000   13.550000
  Q     12.980000    4.170000   14.810000
  Q     12.540000    3.620000   14.360000
  Q     21.960000   11.950000    8.420000
  Q     21.100000   12.670000    9.560000
  Q     21.580000   12.050000    9.170000
  Q      3.930000   12.940000    8.790000
  Q      4.770000   12.830000    7.480000
  Q      4.640000   12.910000    8.300000
  Q      3.460000    8.430000   16.390000
  Q      4.000000    9.810000   16.370000
  Q      4.020000    8.980000   16.560000
  Q      5.870000   10.910000    6.020000
  Q      5.490000    9.350000    6.370000
  Q      5.340000   10.160000    6.060000
  Q      7.780000    8.350000   16.850000
  Q      6.440000    8.730000   16.430000
  Q      7.180000    8.890000   16.720000
  Q      7.220000    7.660000    9.610000
  Q      6.740000    6.210000    9.930000
  Q      7.210000    6.890000   10.020000
  Q      6.760000    6.290000   19.580000
  Q      7.500000    4.950000   19.790000
  Q      7.210000    5.720000   20.020000
  Q     11.870000   17.420000   13.180000
  Q     12.460000   18.880000   13.400000
  Q     12.470000   18.020000   13.380000
  Q      2.850000   14.210000   18.780000
  Q      3.920000   14.030000   17.720000
  Q      3.400000   13.760000   18.300000
  Q      0.620000   15.750000    9.250000
  Q     -0.710000   15.390000   10.010000
  Q     -0.020000   15.840000    9.820000
  Q     15.510000   17.540000   11.440000
  Q     14.250000   17.510000   12.390000
  Q     14.950000   17.220000   12.010000
  Q      8.380000   17.210000    1.670000
  Q      9.670000   17.010000    2.430000
  Q      8.850000   16.950000    2.310000
  Q     12.380000   12.810000   14.500000
  Q     11.280000   11.800000   14.890000
  Q     12.080000   12.060000   14.810000
  Q     12.190000   18.000000    8.810000
  Q     10.770000   17.550000    8.710000
  Q     11.370000   18.080000    8.950000
  Q      8.570000    1.640000   16.540000
  Q     10.030000    1.840000   16.910000
  Q      9.250000    2.120000   16.720000
  Q     14.080000   14.420000    4.360000
  Q     13.240000   13.840000    3.210000
  Q     13.500000   14.470000    3.750000
  Q     10.120000   18.400000    4.990000
  Q     10.510000   19.630000    4.040000
  Q     10.510000   19.150000    4.760000
  Q      8.480000   17.590000   16.360000
  Q      8.200000   17.400000   14.890000
  Q      8.470000   17.800000   15.560000
  Q      8.930000   10.220000   18.720000
  Q      9.530000    8.920000   18.530000
  Q      9.550000    9.750000   18.480000
  Q      4.920000   14.210000   11.220000
  Q      4.380000   15.600000   11.190000
  Q      4.450000   14.810000   10.900000
  Q     11.140000   15.280000    0.790000
  Q     11.430000   13.890000    0.500000
  Q     11.060000   14.590000    0.350000
  Q      6.040000   18.640000   17.730000
  Q      5.640000   17.320000   18.410000
  Q      5.650000   17.900000   17.790000
  Q      9.210000   13.570000   21.970000
  Q      9.370000   12.650000   20.900000
  Q      9.090000   12.850000   21.640000
  Q      4.620000    8.880000   12.130000
  Q      3.210000    9.530000   12.040000
  Q      3.940000    9.210000   11.740000
  Q      6.500000   17.970000    8.760000
  Q      6.660000   17.440000    7.320000
  Q      6.770000   17.430000    8.140000
  Q     13.610000   17.890000   15.830000
  Q     12.930000   18.030000   17.240000
  Q     13.410000   18.290000   16.560000
  Q     10.780000   21.240000    8.510000
  Q     11.090000   19.820000    9.060000
  Q     11.050000   20.680000    9.080000
  Q     22.210000   11.320000   12.590000
  Q     21.390000   12.450000   13.400000
  Q     21.730000   11.650000   13.260000
  Q      6.140000    2.050000    5.900000
  Q      5.620000    3.560000    5.710000
  Q      5.680000    2.710000    5.580000
  Q     14.030000    8.670000   18.700000
  Q     13.570000    7.480000   17.830000
  Q     13.780000    8.290000   17.980000
  Q      5.410000    7.870000    2.990000
  Q      5.710000    8.940000    4.280000
  Q      5.850000    8.290000    3.680000
  Q      6.380000    2.930000   13.300000
  Q      6.960000    1.840000   12.410000
  Q      6.440000    2.150000   13.010000
  Q     19.910000    9.530000   15.900000
  Q     21.350000    9.740000   16.270000
  Q     20.550000    9.630000   16.430000
  Q     14.170000   14.700000    8.600000
  Q     14.570000   14.460000    7.130000
  Q     14.080000   14.720000    7.780000
  Q     14.060000    4.460000    5.840000
  Q     14.650000    4.570000    7.200000
  Q     14.420000    4.160000    6.530000
  Q      5.280000   11.890000   20.240000
  Q      4.220000   12.000000   19.140000
  Q      4.870000   11.670000   19.540000
  Q     10.680000    0.790000    7.350000
  Q     12.110000    1.160000    7.650000
  Q     11.300000    1.290000    7.610000
  Q     18.690000   19.240000   11.340000
  Q     17.300000   18.880000   11.910000
  Q     18.090000   18.700000   11.600000
  Q     18.780000   16.420000    7.670000
  Q     17.460000   16.050000    6.930000
  Q     17.960000   16.160000    7.600000
  Q     10.360000   14.210000   14.850000
  Q      8.890000   14.680000   15.440000
  Q      9.570000   14.160000   15.290000
  Q      8.500000   16.560000   18.420000
  Q      8.160000   17.990000   18.900000
  Q      8.500000   17.410000   18.390000
  Q      9.350000    2.600000    2.770000
  Q      9.870000    3.840000    3.510000
  Q      9.740000    3.030000    3.410000
  Q      9.240000    3.090000   14.900000
  Q     10.050000    4.020000   13.940000
  Q      9.490000    3.420000   14.150000
  Q     10.840000   17.580000   18.540000
  Q     12.070000   16.880000   19.260000
  Q     11.670000   17.490000   18.760000
  Q     17.690000   14.760000   14.650000
  Q     17.660000   13.320000   14.030000
  Q     17.930000   13.950000   14.510000
  Q     16.920000    7.250000   10.020000
  Q     17.200000    8.720000   10.510000
  Q     16.820000    7.960000   10.510000
  Q      2.480000    4.770000    9.530000
  Q      2.930000    6.130000    9.050000
  Q      2.690000    5.350000    8.970000
  Q      8.710000    8.330000    2.260000
  Q      7.240000    9.190000    2.620000
  Q      8.130000    9.010000    2.380000
  Q     10.410000    8.750000    4.080000
  Q      9.660000    7.820000    4.960000
  Q     10.310000    8.070000    4.550000
  Q     17.570000    7.520000    7.710000
  Q     18.630000    6.310000    7.530000
  Q     18.260000    7.020000    7.920000
  Q     19.280000    9.900000   10.970000
  Q     18.690000   10.540000    9.730000
  Q     18.890000    9.890000   10.230000
  Q     15.210000   19.910000   10.020000
  Q     16.280000   19.000000    9.630000
  Q     15.550000   19.180000    9.970000
  Q     14.210000   17.980000    4.130000
  Q     15.510000   18.710000    3.660000
  Q     15.030000   18.040000    3.820000
  Q      2.890000   10.040000   18.040000
  Q      1.450000   10.530000   18.300000
  Q      2.180000   10.110000   18.460000
  Q     20.060000    7.920000    8.130000
  Q     20.410000    9.280000    8.770000
  Q     20.550000    8.590000    8.280000
  Q      2.390000   15.200000    7.740000
  Q      1.190000   14.210000    7.480000
  Q      1.550000   14.940000    7.720000
  Q     11.860000   15.270000   21.040000
  Q     13.010000   14.900000   20.120000
  Q     12.500000   15.420000   20.520000
  Q      7.730000    4.730000   14.260000
  Q      6.720000    4.640000   15.320000
  Q      6.960000    4.830000   14.550000
  Q      4.670000    7.660000    8.170000
  Q      6.130000    8.070000    7.740000
  Q      5.400000    7.650000    7.710000
  Q     19.810000   14.430000   13.900000
  Q     21.190000   15.110000   13.340000
  Q     20.560000   14.460000   13.460000
  Q      4.300000    6.260000    6.220000
  Q      3.600000    5.100000    6.900000
  Q      4.180000    5.460000    6.370000
  Q     10.330000    6.160000    3.700000
  Q     10.250000    5.900000    2.260000
  Q     10.560000    5.740000    3.030000
  Q     19.430000    4.630000   10.550000
  Q     18.550000    5.740000    9.770000
  Q     18.690000    5.030000   10.250000
  Q      7.550000    7.550000    4.930000
  Q      8.020000    6.710000    6.200000
  Q      7.940000    7.420000    5.670000
  Q      4.220000   15.330000    4.380000
  Q      2.910000   15.100000    3.530000
  Q      3.400000   15.340000    4.200000
  Q     10.380000   16.150000    6.660000
  Q      8.900000   16.680000    7.010000
  Q      9.770000   16.630000    7.020000
  Q      2.260000    5.980000   11.920000
  Q      2.710000    7.380000   11.800000
  Q      2.760000    6.610000   12.100000
  Q      0.150000    7.320000   12.590000
  Q     -0.480000    7.980000   11.420000
  Q      0.180000    7.740000   11.870000
  Q     17.360000   15.780000    9.390000
  Q     17.790000   16.600000   10.670000
  Q     17.540000   15.870000   10.230000
  Q     20.970000   10.110000    5.250000
  Q     20.850000    9.520000    6.710000
  Q     21.130000   10.080000    6.110000
  Q     11.570000    1.240000   12.560000
  Q     10.260000    1.900000   13.120000
  Q     10.810000    1.280000   12.900000
  Q     12.730000    7.860000   14.160000
  Q     13.350000    8.070000   15.450000
  Q     12.730000    8.130000   14.950000
  Q      9.940000   21.510000   12.410000
  Q     10.410000   20.930000   11.050000
  Q      9.940000   20.960000   11.770000
  Q     14.720000    4.440000    2.370000
  Q     13.660000    5.400000    2.810000
  Q     14.170000    5.050000    2.270000
  Q      5.740000   10.870000    1.270000
  Q      4.770000   10.740000    2.590000
  Q      5.280000   11.130000    1.950000
  Q     14.570000    8.560000    3.900000
  Q     15.880000    7.690000    4.260000
  Q     15.010000    7.880000    4.210000
  Q     18.120000   12.200000   17.480000
  Q     18.070000   13.360000   16.360000
  Q     17.910000   12.950000   17.130000
  Q     10.620000   15.950000   10.990000
  Q     11.630000   17.160000   10.850000
  Q     11.330000   16.450000   11.190000
  Q     17.510000   10.090000   17.850000
  Q     18.930000    9.790000   18.340000
  Q     18.180000   10.190000   18.340000
  Q     10.360000    2.730000    6.620000
  Q      9.580000    2.980000    5.330000
  Q      9.660000    2.910000    6.160000
  Q     13.700000   12.640000   21.440000
  Q     12.490000   11.770000   21.020000
  Q     12.980000   12.180000   21.590000
  Q     15.040000    1.540000    9.270000
  Q     15.620000    1.270000   10.690000
  Q     15.120000    1.660000   10.120000
  Q     10.550000   11.070000    3.120000
  Q     11.240000   11.040000    4.460000
  Q     11.050000   10.750000    3.690000
  Q      9.150000   11.920000    1.180000
  Q      8.700000   10.780000    2.140000
  Q      9.030000   11.540000    1.910000
  Q     17.150000   17.390000   17.180000
  Q     15.910000   18.420000   17.050000
  Q     16.550000   17.930000   16.780000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   18.103576   19.936611   21.712953
   1 H     1.0000    0     1.008   19.501974   18.859467   22.846789
   2 H     1.0000    0     1.008   16.383926   18.802775   21.278316
   3 C     6.0000    0    12.011   19.313001   20.503529   19.180720
   4 H     1.0000    0     1.008   19.690946   18.821672   18.311446
   5 H     1.0000    0     1.008   17.876809   21.429494   18.009090
   6 C     6.0000    0    12.011   21.561775   22.279871   19.256309
   7 H     1.0000    0     1.008   21.013755   23.734960   20.560220
   8 H     1.0000    0     1.008   21.731851   23.016864   17.253200
   9 C     6.0000    0    12.011   24.018419   21.221624   20.409042
  10 H     1.0000    0     1.008   23.527090   20.182275   22.166488
  11 H     1.0000    0     1.008   25.416817   22.620022   20.919268
  12 O     8.0000    0    15.999   25.208947   19.407487   18.613802
  13 H     1.0000    0     1.008   24.037316   18.084679   18.368138
  14 O     8.0000    0    15.999   17.385480   22.298768   22.941275
  15 H     1.0000    0     1.008   16.554001   21.712953   24.547542
  16 O     8.0000    0    15.999   25.945940   19.709844   12.339912
  17 H     1.0000    0     1.008   26.399474   19.747638   14.154049
  18 H     1.0000    0     1.008   24.849899   18.292549   12.018658
  19 O     8.0000    0    15.999   16.818563   15.609138   26.361680
  20 H     1.0000    0     1.008   15.193398   16.478412   25.908145
  21 H     1.0000    0     1.008   17.725631   16.629590   27.627796
  22 O     8.0000    0    15.999   23.432604   14.002871   17.083124
  23 H     1.0000    0     1.008   21.788542   13.398158   17.083124
  24 H     1.0000    0     1.008   23.602679   14.494199   15.325679
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  27 H     1.0000    0     1.008   30.084440   18.481522   15.911494
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 503 Q     0.6645    0     0.000   35.318981   19.917713   18.387035
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 506 Q     0.6645    0     0.000   30.764741   35.904797   18.198063
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 512 Q     0.6645    0     0.000    2.740103   19.898816   34.581988
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 517 Q     0.6645    0     0.000    4.516445   28.723837   14.626480
 518 Q     0.6645    0     0.000    2.248774   26.853008   14.135151
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 520 Q     0.6645    0     0.000   22.412152   28.856118   39.759838
 521 Q     0.6645    0     0.000   24.585337   28.156919   38.021290
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 523 Q     0.6645    0     0.000   14.607583    8.938405   26.947495
 524 Q     0.6645    0     0.000   12.698960    8.768329   28.950604
 525 Q    -1.3290    0     0.000   13.152494    9.127377   27.495515
 526 Q     0.6645    0     0.000    8.825021   14.475302   15.439063
 527 Q     0.6645    0     0.000   11.584021   15.250090   14.626480
 528 Q    -1.3290    0     0.000   10.204521   14.456405   14.569788
 529 Q     0.6645    0     0.000   37.435475   27.268748   26.267193
 530 Q     0.6645    0     0.000   40.043297   28.553762   25.208947
 531 Q    -1.3290    0     0.000   38.852769   27.325440   25.435714
 532 Q     0.6645    0     0.000    8.125822   11.829686   11.754097
 533 Q     0.6645    0     0.000    6.803014    9.637603   13.039110
 534 Q    -1.3290    0     0.000    7.899055   10.317905   12.037555
 535 Q     0.6645    0     0.000   19.520871   11.640713    6.991987
 536 Q     0.6645    0     0.000   19.369693   11.149384    4.270781
 537 Q    -1.3290    0     0.000   19.955508   10.847028    5.725870
 538 Q     0.6645    0     0.000   36.717379    8.749432   19.936611
 539 Q     0.6645    0     0.000   35.054420   10.847028   18.462624
 540 Q    -1.3290    0     0.000   35.318981    9.505322   19.369693
 541 Q     0.6645    0     0.000   14.267432   14.267432    9.316350
 542 Q     0.6645    0     0.000   15.155604   12.680062   11.716302
 543 Q    -1.3290    0     0.000   15.004426   14.021768   10.714747
 544 Q     0.6645    0     0.000    7.974644   28.969502    8.277000
 545 Q     0.6645    0     0.000    5.499103   28.534865    6.670733
 546 Q    -1.3290    0     0.000    6.425069   28.988399    7.936850
 547 Q     0.6645    0     0.000   19.615357   30.519077   12.585576
 548 Q     0.6645    0     0.000   16.818563   31.520632   13.246980
 549 Q    -1.3290    0     0.000   18.462624   31.426146   13.265877
 550 Q     0.6645    0     0.000    4.270781   11.300562   22.525536
 551 Q     0.6645    0     0.000    5.121158   13.946179   22.298768
 552 Q    -1.3290    0     0.000    5.215644   12.491090   22.865686
 553 Q     0.6645    0     0.000    0.283459   13.832795   23.791652
 554 Q     0.6645    0     0.000   -0.907069   15.080015   21.580672
 555 Q    -1.3290    0     0.000    0.340151   14.626480   22.431049
 556 Q     0.6645    0     0.000   32.805646   29.819878   17.744528
 557 Q     0.6645    0     0.000   33.618228   31.369454   20.163378
 558 Q    -1.3290    0     0.000   33.145796   29.989954   19.331898
 559 Q     0.6645    0     0.000   39.627557   19.105131    9.921062
 560 Q     0.6645    0     0.000   39.400790   17.990193   12.680062
 561 Q    -1.3290    0     0.000   39.929913   19.048439   11.546227
 562 Q     0.6645    0     0.000   21.864131    2.343260   23.734960
 563 Q     0.6645    0     0.000   19.388590    3.590480   24.793207
 564 Q    -1.3290    0     0.000   20.427940    2.418849   24.377467
 565 Q     0.6645    0     0.000   24.056214   14.853247   26.758522
 566 Q     0.6645    0     0.000   25.227844   15.250090   29.196269
 567 Q    -1.3290    0     0.000   24.056214   15.363473   28.251406
 568 Q     0.6645    0     0.000   18.783878   40.648009   23.451501
 569 Q     0.6645    0     0.000   19.672049   39.551968   20.881474
 570 Q    -1.3290    0     0.000   18.783878   39.608660   22.242077
 571 Q     0.6645    0     0.000   27.816769    8.390384    4.478651
 572 Q     0.6645    0     0.000   25.813659   10.204521    5.310130
 573 Q    -1.3290    0     0.000   26.777419    9.543117    4.289678
 574 Q     0.6645    0     0.000   10.847028   20.541323    2.399952
 575 Q     0.6645    0     0.000    9.013994   20.295659    4.894391
 576 Q    -1.3290    0     0.000    9.977754   21.032652    3.684966
 577 Q     0.6645    0     0.000   27.533310   16.176056    7.369932
 578 Q     0.6645    0     0.000   30.008851   14.531994    8.050233
 579 Q    -1.3290    0     0.000   28.364789   14.891042    7.955747
 580 Q     0.6645    0     0.000   34.241838   23.054659   33.032413
 581 Q     0.6645    0     0.000   34.147351   25.246741   30.915920
 582 Q    -1.3290    0     0.000   33.844995   24.471953   32.371009
 583 Q     0.6645    0     0.000   20.068892   30.141132   20.768090
 584 Q     0.6645    0     0.000   21.977515   32.427700   20.503529
 585 Q    -1.3290    0     0.000   21.410597   31.085995   21.146035
 586 Q     0.6645    0     0.000   33.089105   19.067337   33.731611
 587 Q     0.6645    0     0.000   35.772516   18.500419   34.657577
 588 Q    -1.3290    0     0.000   34.355221   19.256309   34.657577
 589 Q     0.6645    0     0.000   19.577563    5.158952   12.509987
 590 Q     0.6645    0     0.000   18.103576    5.631384   10.072240
 591 Q    -1.3290    0     0.000   18.254754    5.499103   11.640713
 592 Q     0.6645    0     0.000   25.889248   23.886138   40.515728
 593 Q     0.6645    0     0.000   23.602679   22.242077   39.722043
 594 Q    -1.3290    0     0.000   24.528645   23.016864   40.799187
 595 Q     0.6645    0     0.000   28.421481    2.910178   17.517761
 596 Q     0.6645    0     0.000   29.517522    2.399952   20.201172
 597 Q    -1.3290    0     0.000   28.572659    3.136945   19.124028
 598 Q     0.6645    0     0.000   19.936611   20.919268    5.895946
 599 Q     0.6645    0     0.000   21.240522   20.862577    8.428179
 600 Q    -1.3290    0     0.000   20.881474   20.314556    6.973089
 601 Q     0.6645    0     0.000   17.290994   22.525536    2.229877
 602 Q     0.6645    0     0.000   16.440617   20.371248    4.044014
 603 Q    -1.3290    0     0.000   17.064227   21.807440    3.609377
 604 Q     0.6645    0     0.000   32.408803   32.862337   32.465495
 605 Q     0.6645    0     0.000   30.065543   34.808755   32.219831
 606 Q    -1.3290    0     0.000   31.274968   33.882790   31.709605

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.110180165559     0.00000000     0.00000000
 H      1   2   0     1.114001795331   112.30552644     0.00000000
 C      1   2   3     1.514991749152   107.34428767   244.35014283
 H      4   1   2     1.021616366353   107.96582502    61.99247962
 H      4   1   2     1.096403210502   107.20781998   175.44744362
 C      4   1   2     1.517003625572   115.51598646   293.78348989
 H      7   4   1     1.073824939178   104.44303858   317.84431217
 H      7   4   1     1.133048983937   104.53226322   199.96416244
 C      7   4   1     1.541330594000   116.54651449    71.34688495
 H     10   7   4     1.111305538545   108.28117696   315.73837034
 H     10   7   4     1.080786750474   115.31468708   196.12759087
 O     10   7   4     1.490301982821   109.77356391    73.75142135
 H     13  10   7     0.944086860411   106.72513155   298.95903210
 O      1   2   3     1.459246380842   111.87903476   124.15809383
 H     15   1   2     1.006081507632   103.07790279   296.80479709
 O     13  10   7     3.346655046461   130.60523894    41.88752148
 H     17  13  10     0.989747442533    21.09338574   106.68081117
 H     17  13  10     0.963223753860    93.88124844   245.38731318
 O      2   1   3     2.904203849595   108.92308359   324.13589649
 H     20   2   1     1.004390362359    89.67786409   350.58538362
 H     20   2   1     0.985342580020    82.68814323   241.19422911
 O     14  13  10     2.287006777428   146.41977221   199.59636573
 H     23  14  13     0.926984358013   117.21651547   182.80776182
 H     23  14  13     0.969845348496    91.08499551   285.03438924
 O     18  17  13     2.305081343467   141.16717379   175.03077162
 H     26  18  17     0.921954445729    73.51641278   188.03020644
 H     26  18  17     0.973909646733    75.21743897   294.05435038
 O      6   4   1     2.515968998219   141.35218008   163.50025247
 H     29   6   4     0.983107318659    86.92464046   258.19122604
 H     29   6   4     0.990000000000   110.20313815     3.69284260
 O     30  29   6     2.325725693198   136.37551314   276.61877860
 H     32  30  29     0.985900603509   119.60068168   354.50436864
 H     32  30  29     0.998849337988   107.20917985   242.28355199
 O      8   7   4     2.753652120367   143.66460625   297.58777043
 H     35   8   7     0.964624279189    98.26632981     3.11671418
 H     35   8   7     0.932845110402    47.38218694   103.17951169
 O     12  10   7     2.859807685842   138.98055663   348.89869195
 H     38  12  10     0.942019108086    94.42601209    53.95871809
 H     38  12  10     0.983717439105   146.09174847   166.97809421
 O     31  29   6     1.918827767154   143.09936925    68.71378525
 H     41  31  29     0.977445650663   126.80386772   276.16760638
 H     41  31  29     0.999249718539    78.44405877   186.07153146
 O     29   6   4     2.908642294955   116.81889448   151.72073005
 H     44  29   6     0.951787791475    99.15772013   146.66641767
 H     44  29   6     0.960104161016    15.67819125   250.42314975
 O     22  20   2     1.747398065697   170.09087462   359.48873075
 H     47  22  20     0.967057392299    94.24214400   276.04985465
 H     47  22  20     0.984174781225   110.20621656   169.82232018
 O     28  26  18     2.083122656014   168.35289399   359.34458895
 H     50  28  26     0.971905345185   103.30121414   277.94000635
 H     50  28  26     0.957183368013    99.27883882    17.31923416
 O     24  23  14     2.270528572822   149.47805875   261.72911239
 H     53  24  23     0.970515327030   105.19311438    34.31181114
 H     53  24  23     0.937923237797   128.86203322   142.52415961
 O     25  23  14     1.698057713978   171.48492252   177.74245803
 H     56  25  23     0.953467356547   134.25234775    83.45897699
 H     56  25  23     0.967160793250    95.44718402   339.92419609
 O     21  20   2     2.219932431404   128.15907045   115.10255001
 H     59  21  20     0.963379468330    96.45953878   306.97015744
 H     59  21  20     0.972728122345    82.14544190    46.84503597
 O     16  15   1     1.904809701781   148.22672726   191.64668486
 H     62  16  15     0.979285453788   122.28708411   190.87979223
 H     62  16  15     0.972265395867    87.13708353   294.23542484
 O     51  50  28     1.953330489190   154.35212102   245.54049630
 H     65  51  50     0.960520692125    87.92907468   165.42448726
 H     65  51  50     0.957757798193   153.21595486    43.58969171
 O     54  53  24     2.256634662501   174.33441503   253.82784924
 H     68  54  53     1.000049998750    75.50116555    88.82865434
 H     68  54  53     0.984327181378   102.25255436   188.47754716
 O     69  68  54     1.905413340984   162.59867668    81.80021649
 H     71  69  68     0.959895827681   121.25236658   155.29739447
 H     71  69  68     0.952627944163   115.55449141   274.83099515
 O     62  16  15     2.958259623495    80.76722196    57.44711726
 H     74  62  16     1.027715914054   107.58457497    19.86855981
 H     74  62  16     0.966747123089     8.89423990    37.11215933
 O      5   4   1     2.652338590753   115.11771178   132.02442635
 H     77   5   4     0.953886785735   159.14664321   241.56966606
 H     77   5   4     0.995690715032    87.46948474    33.70744066
 O     77   5   4     2.860227263698    77.92570047   277.93008840
 H     80  77   5     0.992068546019    12.93841437   304.06921081
 H     80  77   5     0.997095782761   109.38302181    62.36639532
 O     40  38  12     3.167128036566    81.67491470    24.19077431
 H     83  40  38     0.971030380575    36.26328212   344.72953877
 H     83  40  38     0.964676111449    62.20273625   168.01990108
 O     26  18  17     2.982783934515   141.20818464    45.86096423
 H     86  26  18     0.964313227121    13.48843763    95.50116494
 H     86  26  18     0.962652585308   117.53919728   105.16841775
 Q     34  32  30     4.148168270454   122.02177266   185.89280415
 Q     89  34  32     1.482497892073   114.95010346    48.68530723
 Q     89  34  32     0.810987052918   116.69506478    18.06140825
 Q     40  38  12     5.284023088519   128.25643618   114.22150527
 Q     92  40  38     1.484452761121   104.11440380   173.96776138
 Q     93  92  40     0.816394512475    25.35048969   286.87036808
 Q     11  10   7     3.108858311342   128.73304009   204.51800682
 Q     95  11  10     1.562753979358   101.84554838   277.12509417
 Q     95  11  10     0.830000000000   113.25535903   297.80544072
 Q     88  86  26     4.317279235815   100.15698204    95.24544249
 Q     98  88  86     1.539545387444    73.83101641   287.98503182
 Q     99  98  88     0.840773453434    25.08708975   116.25736786
 Q     67  65  51     2.550156857921   138.69957264   338.45832176
 Q    101  67  65     1.466356027710    61.96285318   213.32245608
 Q    101  67  65     0.816639455329    54.95654813   182.62682526
 Q     50  28  26     4.235008854772   121.33557955   117.10204592
 Q    104  50  28     1.519144496090    36.83087752   334.91192608
 Q    104  50  28     0.833966426183    41.63455240   294.94387899
 Q     48  47  22     2.810622706804    96.14178023   167.55742414
 Q    107  48  47     1.468945199795    85.34031679   134.44604872
 Q    108 107  48     0.810246875958    27.29365661   204.96032137
 Q     63  62  16     3.341406889321   129.25378104   167.16207623
 Q    110  63  62     1.552610704588    46.17355925   183.02428306
 Q    111 110  63     0.855219270129    25.47725164    43.68314701
 Q     40  38  12     5.049564337643   153.84205589   250.67801365
 Q    113  40  38     1.560288434873   117.36059642   144.91027327
 Q    114 113  40     0.855277732669    25.27789250    64.06601648
 Q    111 110  63     4.998139653911   119.34582525   224.75865201
 Q    116 111 110     1.528692251567     7.53157901   348.84072157
 Q    117 116 111     0.836002392341    25.56192446   327.92637446
 Q     39  38  12     3.187365683445   120.28289167    78.48368237
 Q    119  39  38     1.497464523787    47.67510701   200.02631851
 Q    120 119  39     0.804363102088    26.70746172   142.62317942
 Q     53  24  23     3.854724374064   100.44292699   281.73339294
 Q    122  53  24     1.569267344973    10.33765856   211.06024717
 Q    122  53  24     0.855862138431    26.20615280   145.50177711
 Q    100  99  98     3.767054552299   104.38579807   147.70253594
 Q    125 100  99     1.604898750700   123.99044911   210.21547236
 Q    125 100  99     0.865447860937   119.17353194   181.24184374
 Q     34  32  30     2.770018050483   123.19468595   123.81394871
 Q    128  34  32     1.429125606796    86.17329158    30.12971852
 Q    128  34  32     0.792212092814   114.35030629    30.07947277
 Q    129 128  34     3.223584960878   163.27405446   111.72547771
 Q    131 129 128     1.525155729754   104.37141248    65.90133998
 Q    132 131 129     0.819390017025    23.81393629   159.01255799
 Q    104  50  28     3.888212957131    80.66674295   107.44653855
 Q    134 104  50     1.652452722470    60.40328188    74.23540606
 Q    134 104  50     0.870229854694    44.35684644    50.18561774
 Q     68  54  53     5.664397584916   157.12500625   328.93117629
 Q    137  68  54     1.502597750564    21.98112737   359.85713911
 Q    138 137  68     0.826861536172    26.30321130   351.50487539
 Q     17  13  10     3.950164553534   171.62912190    72.49077625
 Q    140  17  19     1.666553329480   102.55477251   298.41257837
 Q    140  17  19     0.907193474403    87.01039429   316.50757489
 Q    125 100  99     4.334997116493    81.96570340   305.13054598
 Q    143 125 100     1.706634114273    70.05234049   205.11436911
 Q    143 125 100     0.899944442730    75.05654594   226.45248398
 Q    110  63  62     3.268531780479   143.67217165   288.21617241
 Q    146 110  63     1.649424141936   100.48306012   148.11421574
 Q    146 110  63     0.871148666991    79.28285645   150.63960996
 Q     58  56  25     2.399103999413   128.49265681   148.84058214
 Q    149  58  56     1.562465999630    56.91593204    96.11263689
 Q    149  58  56     0.834086326467    57.53966699   122.62006652
 Q     74  62  16     4.573696535626    86.09812923   201.43204815
 Q    152  74  62     1.558524943657   132.11355878    41.47226861
 Q    153 152  74     0.844926032266    25.10899131   293.19369137
 Q     83  40  38     1.736721048413   151.47683774   309.05177681
 Q    155  83  40     1.528855781295   150.67290002   357.63488519
 Q    156 155  83     0.846994687114    25.89663731   212.77157433
 Q    110  63  62     3.401661358807    87.11340700    70.92451770
 Q    158 110  63     1.595681672515   118.95135661     8.91290835
 Q    158 110  63     0.837615663655   107.50429132    34.66553003
 Q    133 132 131     4.809760908819   115.95227024   224.90419148
 Q    161 133 132     1.408900280361    25.49696068    69.77198085
 Q    161 133 132     0.772657750883    11.02583950   168.39675159
 Q    131 129 128     2.504036740945   138.79057751   282.77994784
 Q    164 131 129     1.580917455151    73.64824594    96.95443067
 Q    165 164 131     0.835882766900    24.89216067   210.88810812
 Q     64  62  16     3.571260281749   156.33798771   202.76642003
 Q    167  64  62     1.599187293596   161.44996555   238.00998902
 Q    168 167  64     0.850058821494    22.72197456   176.37147760
 Q    147 146 110     2.635640339652    85.97557804   280.07416839
 Q    170 147 146     1.473940297298    91.23014416   259.71346662
 Q    170 147 146     0.818962758616   113.80438068   243.31461191
 Q    123 122 124     3.092927415896   107.11898473   201.88344444
 Q    173 123 122     1.440867794074    82.55562638   139.16355061
 Q    173 123 122     0.784219357068   101.28617459   159.60848129
 Q     92  40  38     4.563255416915    89.90210048   357.38046919
 Q    176  92  40     1.614930339055    72.11156316    81.72714423
 Q    177 176  92     0.873727646352    23.98213562     7.37070491
 Q     86  26  18     2.195632027458   108.23397353   315.79209162
 Q    179  86  26     1.618456054393   136.13482439   283.69319963
 Q    179  86  26     0.867006343691   153.79692117   311.89448637
 Q    124 122  53     2.302802640263    98.19692365   141.99994404
 Q    182 124 122     1.604431363443   144.15950119    56.84748528
 Q    182 124 122     0.851528038294   166.67367827    53.62416350
 Q    119  39  38     4.589172038614   108.16191202   133.10618422
 Q    185 119  39     1.608011193991    84.12928081   254.37367826
 Q    186 185 119     0.871779788708    23.78170470   181.45671831
 Q    109 108 107     3.721679728295   121.28223067   197.43540219
 Q    188 109 108     1.451826435908   125.56680278   324.64829307
 Q    189 188 109     0.808455317256    28.07768544   287.18148834
 Q     35   8   7     1.827293079941   157.51155192   168.34517446
 Q    191  35   8     1.643015520316   128.39868748   304.01451487
 Q    191  35   8     0.870229854694   149.49769094   313.42055220
 Q     96  95  11     2.167694627940   152.94231118    20.83478941
 Q    194  96  95     1.518584867566    90.99390151   206.23947422
 Q    195 194  96     0.839404550857    26.58842414    26.22278489
 Q     88  86  26     2.417870964299   138.80006839   208.58214781
 Q    197  88  86     1.525975098093    94.96148600   255.10381855
 Q    197  88  86     0.842555636145    81.85291600   278.19822896
 Q    139 138 137     3.401308571712   126.91710665   242.92947935
 Q    200 139 138     1.476516169908    29.67565469   282.21566585
 Q    200 139 138     0.821279489577    55.25607053   265.98138492
 Q     82  80  77     2.137030650225   135.89610039   181.25858989
 Q    203  82  80     1.559390906732    68.65058053   229.39411472
 Q    203  82  80     0.827405583738    60.23154598   202.50923864
 Q     74  62  16     2.094850830012    99.08948171   138.36118826
 Q    206  74  62     1.596370884225   145.87661909   178.84396751
 Q    207 206  74     0.855277732669    21.14648758   221.41240352
 Q    193 191  35     3.279100486414    82.94664877   162.28891034
 Q    209 193 191     1.577593103433    27.83355474   101.14144962
 Q    209 193 191     0.840595027347    50.27018836   103.28362399
 Q     89  34  32     2.981073632100    90.29838803   160.21851436
 Q    212  89  34     1.516377261766    49.61301608   279.11727622
 Q    212  89  34     0.818290901819    23.72651489   276.71978524
 Q    108 107  48     2.401790998401   134.70579438   100.96022097
 Q    215 108 107     1.527808888572   105.81742432   351.55535502
 Q    216 215 108     0.837973746605    25.99932884   143.72929075
 Q    176  92  40     2.629923953273   146.67708067   275.65576581
 Q    218 176  92     1.615085137075    67.38559292    24.96586433
 Q    219 218 176     0.851469318296    23.75332803    10.89556385
 Q     43  41  31     2.403539057307   160.50173339    10.75310724
 Q    221  43  41     1.570127383367    65.89472768   237.01594504
 Q    221  43  41     0.853756405540    64.04825813   263.40069088
 Q    114 113  40     3.533921334722    89.96882675   325.53369344
 Q    224 114 113     1.559647396048    89.26294899    50.48018908
 Q    225 224 114     0.846522297403    24.17358027   154.49751866
 Q    133 132 131     2.000749859428    91.34217799   266.80316083
 Q    227 133 132     1.451275301244   174.30357414   197.75012382
 Q    227 133 132     0.805108688315   147.81563599   170.65057741
 Q    167  64  62     2.678843033849    84.32393442   341.00714915
 Q    230 167  64     1.490872227926   100.07986431   314.83212920
 Q    231 230 167     0.811110350076    27.10004397   263.52258585
 Q    195 194  96     2.324758051927   145.34136043   231.93676022
 Q    233 195 194     1.541881966948    73.61255730   229.08397681
 Q    234 233 195     0.838212383588    23.83472864   307.54709411
 Q    235 234 233     2.156362678215   122.71209555   245.60193671
 Q    236 235 234     1.641371377842   140.21121613    43.43803513
 Q    236 235 234     0.875614070239   162.09556891    38.76506437
 Q    228 227 229     4.521426765967   152.69505722   295.67526937
 Q    239 228 227     1.607513608029    98.85153387   205.81410024
 Q    240 239 228     0.850058821494    23.71414633    59.30646020
 Q    192 191  35     2.266053838725   138.44236171   344.96631721
 Q    242 192 191     1.510099334481    83.84328505   190.74593571
 Q    243 242 192     0.834565755348    25.82622847   314.69008004
 Q     17  13  10     2.615434954267   115.65787327    56.74996340
 Q    245  17  13     1.570923295390   166.78823609   137.59454533
 Q    246 245  17     0.847938677028    23.52876041   161.09313366
 Q    142 140  17     2.001949050301   122.12226372   125.18894496
 Q    248 142 140     1.511191582825   105.19983498    10.57481354
 Q    248 142 140     0.834386001800   129.30894053    21.12843890
 Q    222 221  43     3.972568438680   138.55596410   177.52790133
 Q    251 222 221     1.527154216181    37.55513689   146.98113744
 Q    251 222 221     0.836241591886    45.21734837   182.38570328
 Q     90  89  34     2.376930794112   166.65887491   173.34961618
 Q    254  90  91     1.494724054801    72.01344216   205.90138685
 Q    255 254  90     0.818657437516    25.53953829    12.38648023
 Q     45  44  29     3.863431117543   128.39674232    80.27835724
 Q    257  45  44     1.589528231898    53.09650350    32.51043178
 Q    258 257  45     0.861684396981    23.87187371    70.28150125
 Q    177 176  92     2.864925828010    87.19021821   169.93696742
 Q    260 177 176     1.524401521909   103.11544172   292.68148214
 Q    260 177 176     0.832946576918   122.81157945   308.89895419
 Q    161 133 132     4.039467786726   123.88095972   214.03106492
 Q    263 161 133     1.621264938250    76.71084738    60.82163664
 Q    264 263 161     0.869252552484    21.41408253   226.83163058
 Q    108 107  48     3.318825093312    97.65131095   278.57380216
 Q    266 108 107     1.571432467528    27.45800147   266.41182882
 Q    266 108 107     0.858719977641    49.56312952   249.31362304
 Q     40  38  12     3.127762778729   111.52674707   163.59867694
 Q    269  40  38     1.474889826394    75.80293195   342.60808539
 Q    269  40  38     0.803865660418    96.96289446   356.83145491
 Q    233 195 194     2.124193964778   117.07147714     8.63419107
 Q    272 233 195     1.608384282440    70.40493205   338.77266452
 Q    272 233 195     0.849352694703    65.69477454     0.98889597
 Q    124 122  53     1.967485705158    94.71789089   248.41031973
 Q    275 124 122     1.585244460643   145.68514370    39.14548894
 Q    275 124 122     0.860232526704   168.17877036    19.97537930
 Q    257  45  44     2.683318840541    78.77572749   212.63444496
 Q    278 257  45     1.489261561983   167.27422313   260.50230426
 Q    278 257  45     0.824742384021   155.64481508   357.84683306
 Q    107  48  47     2.166425627618   164.59355955   260.08289060
 Q    281 107  48     1.507116452037   144.96706173   272.78964753
 Q    281 107  48     0.824499848393   163.03641963   318.47710126
 Q    116 111 110     3.031088913246   114.26198479   203.59212977
 Q    284 116 111     1.566429059996    35.27722393   348.62929052
 Q    284 116 111     0.842140130857    54.00503785   326.67243846
 Q    116 111 110     2.740036496107   138.26433198    79.96613916
 Q    287 116 111     1.551322016862   106.96789061    57.76574883
 Q    287 116 111     0.843148859929   128.36798058    45.03434993
 Q    167  64  62     1.946946326944    98.37898542    25.99826394
 Q    290 167  64     1.535317556729   103.49979464   354.63571770
 Q    290 167  64     0.815168694198   124.20974576   342.34378573
 Q    122  53  24     3.860375629392   113.88195960   358.81615148
 Q    293 122  53     1.549290160041   103.27646312   166.52214990
 Q    294 293 122     0.849058301885    25.15326978   331.81643481
 Q    146 110  63     2.604054530919    79.28074420   261.72141021
 Q    296 146 110     1.494958193395   157.66520966   228.42798140
 Q    297 296 146     0.815107354893    25.41758851    86.93708363
 Q    264 263 161     2.929266119696   139.82138232   336.13332794
 Q    299 264 263     1.510761397442    73.85194622   265.66740538
 Q    299 264 263     0.834805366538    55.11161739   243.45726154
 Q    139 138 137     1.966189207579   101.69335140   114.29146234
 Q    302 139 138     1.616725084855   136.70959675   284.61636629
 Q    302 139 138     0.857612966320   158.09592540   288.09177734
 Q    113  40  38     2.303822909861    99.86548884   319.61182988
 Q    305 113  40     1.497364351118    90.21259694   123.02732898
 Q    306 305 113     0.822374610503    26.63702645   337.63408014
 Q    202 200 139     2.155666950157   100.04510305   273.25117113
 Q    308 202 200     1.548709139897   133.05041960   270.57259350
 Q    309 308 202     0.845221864365    24.40926795   106.60208978
 Q    135 134 104     2.057133928552   150.57146198   218.61686684
 Q    311 135 134     1.490972836775    88.81743539   247.25217372
 Q    311 135 134     0.823953882205    67.46860731   230.93504990
 Q    259 258 257     1.883454273403   105.87723350   228.42867674
 Q    314 259 258     1.563425725770   136.97221878   122.80826218
 Q    314 259 258     0.858254041645   156.51677689    94.74241079
 Q    239 228 227     3.352402123851    47.72903130   119.38008189
 Q    317 239 228     1.445198948242   144.69600464   273.45379759
 Q    318 317 239     0.812157620170    27.38461156   249.81104160
 Q    288 287 116     2.597479547561   132.45162823    19.39229074
 Q    320 288 287     1.528430567608    66.01377142   217.11670082
 Q    320 288 287     0.857612966320    42.53359432   200.07105809
 Q    317 239 228     2.087726035667    46.29337514     2.43218033
 Q    323 317 239     1.592325343641    85.42781051    94.15009005
 Q    323 317 239     0.841605608346    72.34787534   113.24514166
 Q    152  74  62     2.853506614676   140.38949927   164.19704195
 Q    326 152  74     1.520197355609    44.03648024    80.94759219
 Q    326 152  74     0.842258867570    69.35193786    89.80823157
 Q    234 233 195     2.793850389695   137.62152994   222.13306778
 Q    329 234 233     1.585023659129    94.73051064   254.60129822
 Q    329 234 233     0.858719977641    77.37442919   270.32315573
 Q    209 193 191     2.002348620995    96.83753631   181.68615374
 Q    332 209 193     1.499666629621   118.61863838    34.90706698
 Q    333 332 209     0.821340367935    25.17909517   170.84089949
 Q    249 248 142     2.363831635290   113.37741019   340.16694605
 Q    335 249 248     1.576071064388    95.41843251   323.11561492
 Q    336 335 249     0.847466813510    24.06250291   159.94186957
 Q    283 281 107     1.991682705654   104.47262868   103.81951559
 Q    338 283 281     1.483340823951   142.85701914   226.30519598
 Q    338 283 281     0.806535802057   165.21820285   252.05774042
 Q    174 173 123     2.326069646421   143.43470772   183.70221966
 Q    341 174 173     1.454303957225   100.31111522   123.49264702
 Q    341 174 173     0.806473806146    78.75537846   139.30541144
 Q    251 222 221     3.423609206671    61.57144070   355.67276398
 Q    344 251 222     1.597904878270   121.97434882    46.34584932
 Q    345 344 251     0.866544863236    23.93342370    47.26680226
 Q    298 297 296     2.057206844243   108.85092129   160.34237102
 Q    347 298 297     1.595807005875   130.81111752   174.44444527
 Q    348 347 298     0.855394645763    22.63528292   192.36055590
 Q    329 234 233     2.100404722905    78.74633909   147.68735073
 Q    350 329 234     1.519736819321    74.05697453   285.91549083
 Q    351 350 329     0.835822947759    24.89521525   278.60436914
 Q    180 179  86     2.830441661649    79.05587386   290.04668698
 Q    353 180 179     1.599249824136   104.56320967     8.67740571
 Q    353 180 179     0.846699474430   112.97921776    30.40247705
 Q    204 203  82     2.199295341695   123.05832799   153.92406480
 Q    356 204 203     1.560064101247    78.15281690   211.46111333
 Q    357 356 204     0.834086326467    23.62165377   317.97005681
 Q    265 264 263     2.204041741891   101.31808151   167.96914002
 Q    359 265 264     1.482025640804   125.13808926   292.08042067
 Q    359 265 264     0.803118920210   147.54861062   268.84785139
 Q     44  29   6     1.780842497247   118.12428817   327.69414906
 Q    362  44  29     1.643319810627   161.72572355     3.87163830
 Q    363 362  44     0.880170438040    24.60194953   165.70358818
 Q    111 110  63     2.535921923088   168.85902078   201.50878841
 Q    365 111 112     1.454785207513    64.34246962   223.45915042
 Q    366 365 111     0.810740402348    26.81757273    16.69023958
 Q     80  77   5     1.874886663241   116.24263578   296.14098586
 Q    368  80  77     1.560544776673   152.48067391   247.64816627
 Q    369 368  80     0.831504660239    24.28251757   171.63026477
 Q    200 139 138     2.018192260415   115.79683363    49.23764923
 Q    371 200 139     1.545088994201    79.88401857    36.17596642
 Q    371 200 139     0.849117188614    76.13700285    61.44193462
 Q    120 119  39     2.378655082184    80.62868113   271.13606733
 Q    374 120 119     1.590000000000   163.13506063    40.40547392
 Q    375 374 120     0.860290648560    23.53272645   354.49441573
 Q    158 110  63     2.866844955696    84.75546960   216.91164245
 Q    377 158 110     1.516871781002    47.82966778    57.22194679
 Q    378 377 158     0.824439203338    26.14631032   322.95954384
 Q    132 131 129     2.127298756640   120.92130297     3.77561123
 Q    380 132 131     1.573562836368    72.21071679   171.64149504
 Q    381 380 132     0.845399313934    23.04816985    83.81866404
 Q     40  38  12     2.298216699965   171.76772563   189.42374864
 Q    383  40  38     1.578290214124    75.44927880    79.51689691
 Q    384 383  40     0.847643793111    22.68858846    47.73597118
 Q    257  45  44     2.453201989238   132.26598791   182.20813869
 Q    386 257  45     1.510529708414    71.32406820   102.53061480
 Q    387 386 257     0.830903123114    25.05507489   317.14551560
 Q    121 120 119     2.257565059971   126.53769378   243.55070853
 Q    389 121 120     1.543437721452   121.48650539   279.72184176
 Q    390 389 121     0.844985206971    25.83828786   183.66798788
 Q    271 269  40     1.804826861502   101.38916936    94.29056600
 Q    392 271 269     1.492950099635   140.25143132   204.17772570
 Q    392 271 269     0.835703296631   166.95917453   206.52419951
 Q    284 116 111     3.119567277685   164.57985988   288.74752323
 Q    395 284 116     1.519374871452   113.09741923   109.00856433
 Q    396 395 284     0.850235261560    26.79662071   326.14631989
 Q    247 246 245     1.922082204277    91.47667050   225.28942247
 Q    398 247 246     1.537693077308   120.68767731    97.26517529
 Q    398 247 246     0.843208159353   147.17917231   100.12675132
 Q    344 251 222     2.214700882738    78.94969236   275.96772276
 Q    401 344 251     1.602342035896    73.94047515   285.41601941
 Q    402 401 344     0.865332306111    23.20364588   316.14919121
 Q    333 332 209     2.681809090894   150.67656595   349.07321880
 Q    404 333 332     1.508442905781    55.85353661   340.69475077
 Q    405 404 333     0.825711814134    24.15297069    32.59718475
 Q    291 290 167     2.075138549591   125.04803611   137.06558494
 Q    407 291 290     1.444333756443   146.34044307   289.91490167
 Q    407 291 290     0.814186710773   118.00016181   298.47555019
 Q     74  62  16     2.072221030682   152.47723177   259.40789223
 Q    410  74  62     1.491509302686   144.89079480   323.33999643
 Q    410  74  62     0.826619622317   167.03930444   279.39255443
 Q    253 251 222     2.097498510131   118.16437304   159.10664499
 Q    413 253 251     1.449241180756   124.62700753   148.30593731
 Q    414 413 253     0.805853584716    27.40623138   186.03153078
 Q    404 333 332     2.988812473207    80.30735255   218.56155546
 Q    416 404 333     1.537790622939    96.51629879   152.79098087
 Q    416 404 333     0.838629834909    95.88046125   128.16147557
 Q    146 110  63     2.387320673894   120.63526208   329.57445582
 Q    419 146 110     1.420176045425    77.95174216   347.40652844
 Q    419 146 110     0.801061795369    68.45471168   318.86591087
 Q     59  21  20     2.013678226530   125.84433780   184.77208583
 Q    422  59  21     1.555217026656   165.12090387   262.98468092
 Q    422  59  21     0.850529246999   167.81384299   137.91184653
 Q    214 212  89     2.196132965009   101.79039593    72.63699088
 Q    425 214 212     1.542757271900   138.99918533   338.71869380
 Q    426 425 214     0.827405583738    24.89242644   162.45992686
 Q    186 185 119     2.292422299665   118.32465962   354.05519711
 Q    428 186 185     1.571655178466    70.28174995   261.04541064
 Q    428 186 185     0.856095789033    62.25606641   235.33146530
 Q    394 392 393     3.244580096099   104.41474393   219.95110660
 Q    431 394 392     1.554027026792    13.04210232   265.11752796
 Q    431 394 392     0.843445315358    37.20361476   276.48764283
 Q     98  88  86     2.242788442988    92.86991090    93.79375530
 Q    434  98  88     1.614125150043    70.18450861    76.81770861
 Q    435 434  98     0.880454428122    24.20707442    53.64624247
 Q    173 123 122     3.867673719434   110.94330457    61.96726190
 Q    437 173 123     1.608291018442    68.88029530   139.16387053
 Q    438 437 173     0.861974477580    21.48232005   154.51921769
 Q    215 108 107     2.045140581965    57.64808224   180.95206974
 Q    440 215 108     1.544215010936    81.01729233   100.96626503
 Q    441 440 215     0.850117638918    24.87252680   307.23823989
 Q    239 228 227     3.689254667274   161.84190407    59.75560372
 Q    443 239 228     1.702645001167    47.54345680   334.07653831
 Q    444 443 239     0.895600357302    20.58796450   157.01838036
 Q    320 288 287     2.546232510986   120.91360653    98.73148084
 Q    446 320 288     1.522038107276   162.51993906   106.67362720
 Q    446 320 288     0.834326075345   153.38008801    37.31804368
 Q     98  88  86     3.003248241488   145.76925697   235.72271725
 Q    449  98  88     1.501532550430    95.89820696   219.50927934
 Q    450 449  98     0.823225364041    25.47688278   159.71826803
 Q    270 269  40     2.049731689758   127.78089228   340.40823332
 Q    452 270 269     1.542238632638    88.70577679   227.21290122
 Q    452 270 269     0.825166649835    74.70024660   207.74331346
 Q    151 149  58     2.073137718532   121.91316189    92.14705724
 Q    455 151 149     1.486539605930   134.41500563   239.47156279
 Q    456 455 151     0.818474190186    26.16682435   175.60487265
 Q    148 146 110     1.925928347577   113.63378447    31.66362356
 Q    458 148 146     1.531567824159   125.63148647   230.12008726
 Q    459 458 148     0.831504660239    23.78956571   147.14750858
 Q    122  53  24     2.436144494894   135.53921684   275.18880737
 Q    461 122  53     1.507249149942    64.93804010   118.31640653
 Q    462 461 122     0.821340367935    24.97555985   327.81772268
 Q     93  92  40     2.338995510898   124.02409729    40.40927351
 Q    464  93  92     1.544862453424   105.02423825   293.83576980
 Q    464  93  92     0.848056601885   104.77304300   320.85255427
 Q     92  40  38     2.069516851828    84.62320703   311.71002445
 Q    467  92  40     1.557851084026    90.47984013    64.09645620
 Q    468 467  92     0.843208159353    24.37543460   280.22883371
 Q    121 120 119     1.992510978640   113.27113364   160.36359545
 Q    470 121 120     1.652240902532   141.32892205   299.88816825
 Q    471 470 121     0.869079973305    21.87938991   178.09892259
 Q    232 231 230     2.038896760506   116.67012730   152.11199216
 Q    473 232 231     1.546253536778   143.17189035    81.05097246
 Q    474 473 232     0.843860177992    24.23791364   213.34476177
 Q    437 173 123     4.517023356149    67.48765364   240.64637031
 Q    476 437 173     1.534796403436    90.28926069   347.50175836
 Q    477 476 437     0.826438140456    25.37928712    70.54998644
 Q    397 396 395     2.062377269076   110.88803236   247.58540239
 Q    479 397 396     1.562881953316   145.02685841   324.20881691
 Q    480 479 397     0.847171765346    23.60986162   151.72539511
 Q    168 167  64     2.262675407565   137.88827791    46.81349186
 Q    482 168 167     1.587860195357    65.00330892   159.76070726
 Q    482 168 167     0.863365507766    78.42421881   182.07678598
 Q    226 225 224     1.959642824598   122.31932372   182.14429710
 Q    485 226 225     1.568088007734   129.57011257   335.45641615
 Q    486 485 226     0.836779540859    22.42719841   170.11292493
 Q    194  96  95     2.474146317419   146.91667635    43.62539599
 Q    488 194  96     1.574611063088    73.90409411    17.62429874
 Q    489 488 194     0.849705831450    23.86104620   346.72074598
 Q    342 341 174     2.614172909354   124.24867080   178.77394967
 Q    491 342 341     1.510794492974    68.63073651   347.67555707
 Q    492 491 342     0.820000000000    24.15272397    76.39685764
 Q    445 444 443     3.193368127855   115.39231346   136.43874277
 Q    494 445 444     1.740718242565    32.63797026   303.37401402
 Q    494 445 444     0.901776025408    51.26208113   311.68628392
 Q     57  56  25     2.407155998268   166.31626492    85.21522515
 Q    497  57  56     1.483846353232    74.01560530   243.70289086
 Q    498 497  57     0.808146026409    25.67129539   322.46344896
 Q     50  28  26     1.897577402901    92.85663306   171.35226216
 Q    500  50  28     1.618672295432   142.48072461   174.59748310
 Q    500  50  28     0.877610391917   161.68792955   141.97318022
 Q    100  99  98     1.954098257509    82.60018402   249.77055617
 Q    503 100  99     1.515024752273   148.78087426    57.71569101
 Q    503 100  99     0.836540495135   161.01911834     0.72005583
 Q    269  40  38     2.515988871200   106.30695482   166.14878453
 Q    506 269  40     1.457772273025    68.63141814    75.47320103
 Q    506 269  40     0.806845710158    52.20394362    50.55332294
 Q    346 345 344     1.912223836270   118.96667836   197.45264052
 Q    509 346 345     1.563265812330   128.29965248   278.28996723
 Q    510 509 346     0.839583229942    25.12587823   141.17358547
 Q    360 359 265     2.018390447857    83.94754703   112.91460321
 Q    512 360 359     1.543146136955   133.53301942   267.93228995
 Q    512 360 359     0.827888881433   154.29190351   289.72564637
 Q    502 500  50     2.023388247470   118.08911062   176.54141746
 Q    515 502 500     1.543275736866   129.55121264    39.57167099
 Q    515 502 500     0.843504593941   152.69003556    23.34703257
 Q    130 128  34     2.059198873349   141.90315297   225.74329659
 Q    518 130 128     1.577244432547   164.83108712   103.57030950
 Q    519 518 130     0.848587060943    24.58438231   147.78602429
 Q    483 482 168     2.409273749494   124.19999120   281.82778186
 Q    521 483 482     1.518486088181    69.46347448   142.75091389
 Q    522 521 483     0.830963296422    24.64139192    32.87901903
 Q    481 480 479     2.196770356683    96.87272051    92.66821280
 Q    524 481 480     1.466901496352   123.45125050   222.39595447
 Q    525 524 481     0.828613299435    27.74972079   207.05137369
 Q    319 318 317     1.942035015132   107.90860085   114.41380578
 Q    527 319 318     1.576261399642   140.78741372   314.50270231
 Q    528 527 319     0.842733647127    22.74138093   204.45863505
 Q    487 486 485     2.033937068840   107.69112437   242.98777998
 Q    530 487 486     1.637192719261   168.43997559   118.38280886
 Q    530 487 486     0.870057469366   163.05354748     4.89662036
 Q    529 528 527     2.315642459448   137.18480509   166.93438267
 Q    533 529 528     1.515915564931   112.95761572   139.98266599
 Q    533 529 528     0.822739326883   122.38784778   111.62802277
 Q    499 498 497     2.090693664792    86.06321088   232.22292286
 Q    536 499 498     1.465469208138   124.12908801   122.05124502
 Q    536 499 498     0.823528991597   143.06927624   153.08441744
 Q    273 272 233     2.435795557924   101.10980080   222.99958404
 Q    539 273 272     1.617065242963    86.32160915   184.79440038
 Q    540 539 273     0.868389313615    23.71136995   296.98356470
 Q    498 497  57     2.127416273323   124.92375883   170.38187237
 Q    542 498 497     1.593549497192    76.29852510   187.62272528
 Q    542 498 497     0.846522297403    63.27082878   209.19008094
 Q    316 314 259     2.064897091867   104.13213497   171.51085856
 Q    545 316 314     1.578448605435   151.39119852    11.23659136
 Q    545 316 314     0.839583229942   173.04609425    35.53924837
 Q    223 221  43     1.967358635328    94.38765840   129.26495707
 Q    548 223 221     1.610527863776   161.11350785   244.99674742
 Q    548 223 221     0.855628424025   169.51112157   334.17608781
 Q    321 320 288     2.246708703860   159.88584324   223.38506200
 Q    551 321 320     1.475432140086    92.31156363   254.74427809
 Q    551 321 320     0.824196578493    65.56458181   256.52197515
 Q    551 321 320     2.587778970469   119.25974994   178.13574558
 Q    554 551 321     1.483711562265   111.86312343   157.78010787
 Q    555 554 551     0.834086326467    27.19913653   319.64979036
 Q    469 468 467     1.925746608461   121.87585803   181.57254539
 Q    557 469 468     1.579778465482   124.46456135   214.92021163
 Q    557 469 468     0.863770802933   144.92916792   191.77154041
 Q    180 179  86     1.962906008957   168.09975502    32.52142392
 Q    560 180 181     1.579271984175    75.23387764   229.56631820
 Q    561 560 180     0.867179335547    25.11847242   298.03676325
 Q    277 275 276     2.187372853448    82.33425930   222.23384938
 Q    563 277 275     1.570127383367   109.73476708   303.24578792
 Q    563 277 275     0.833546639367   131.41026859   308.46575996
 Q     71  69  68     2.217070138719    71.67629496    85.43918119
 Q    566  71  69     1.446582178792   157.96473208   142.34047884
 Q    567 566  71     0.798749021909    28.35777943   155.93367051
 Q    332 209 193     2.758115298533    71.37503229   143.25434331
 Q    569 332 209     1.551418705572   109.66263058    12.96521263
 Q    569 332 209     0.843860177992    85.17423680     9.68435833
 Q    151 149  58     3.017117829983   101.21861763   184.14201607
 Q    572 151 149     1.496262009141    29.20307917    50.38286479
 Q    573 572 151     0.821096827420    24.91909969   168.72770134
 Q    495 494 445     2.625814159456   133.80260822   217.72161590
 Q    575 495 494     1.643228529450    82.73828613   174.83661753
 Q    575 495 494     0.861162005664    95.29813935   193.20595933
 Q    142 140  17     2.002048950451   136.00463908   357.56852527
 Q    578 142 140     1.613257573979   120.99212355   247.49485939
 Q    578 142 140     0.867236991831   143.73380894   237.52741319
 Q    282 281 107     2.575927017600   143.12081559   338.18487908
 Q    581 282 281     1.613226580490    60.49354695   150.89962687
 Q    581 282 281     0.853873526935    47.98469412   174.14333817
 Q     35   8   7     1.944787906174    92.08354549   251.71138698
 Q    584  35   8     1.582340039309   173.79716625   219.17723979
 Q    585 584  35     0.842436941260    24.83963501    80.00038788
 Q    217 216 215     2.222903506678   116.76329597   225.28487517
 Q    587 217 216     1.531828972177   132.90394928   263.02868533
 Q    587 217 216     0.836062198643   155.20063462   243.14898792
 Q    463 462 461     1.984263087395   127.32595356   237.77490290
 Q    590 463 462     1.528070678994   141.41988196   101.20985361
 Q    591 590 463     0.836779540859    25.86170981   112.15071105
 Q    190 189 188     2.462803280816    82.51411499   147.50271594
 Q    593 190 189     1.548353964699   119.50251288   206.68662386
 Q    594 593 190     0.856212590424    26.25022216   190.72094632
 Q    295 294 293     1.993037882229   101.62885825   231.70773575
 Q    596 295 294     1.557465890477   164.14519357   321.31314982
 Q    597 596 295     0.852642949892    24.88157534   230.49297459
 Q    336 335 249     2.150558067107   115.48149308   283.10454443
 Q    599 336 335     1.507514510710    73.29671722   185.63822468
 Q    599 336 335     0.822982381342    69.81494943   158.81933160
 Q    258 257  45     2.502978226034   111.43430809   200.69912388
 Q    602 258 257     1.556823689439    84.92943549   160.76975157
 Q    602 258 257     0.831685036537    69.58880502   142.54202591
 Q    224 114 113     2.446814255312    92.70781191   230.34734818
 Q    605 224 114     1.617219836633    84.87467575    47.65933417
 Q    606 605 224     0.850058821494    23.23855937   337.47720796

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.097936472217     0.00000000     0.00000000
 H      1   2   0     2.105158305872   112.30552644     0.00000000
 C      1   2   3     2.862919501048   107.34428767   244.35014283
 H      4   1   2     1.930575146339   107.96582502    61.99247962
 H      4   1   2     2.071901800202   107.20781998   175.44744362
 C      4   1   2     2.866721396498   115.51598646   293.78348989
 H      7   4   1     2.029235050821   104.44303858   317.84431217
 H      7   4   1     2.141152275958   104.53226322   199.96416244
 C      7   4   1     2.912692704494   116.54651449    71.34688495
 H     10   7   4     2.100063118959   108.28117696   315.73837034
 H     10   7   4     2.042390967566   115.31468708   196.12759087
 O     10   7   4     2.816262604371   109.77356391    73.75142135
 H     13  10   7     1.784065612810   106.72513155   298.95903210
 O      1   2   3     2.757576021707   111.87903476   124.15809383
 H     15   1   2     1.901218517828   103.07790279   296.80479709
 O     13  10   7     6.324261502516   130.60523894    41.88752148
 H     17  13  10     1.870351608136    21.09338574   106.68081117
 H     17  13  10     1.820229100483    93.88124844   245.38731318
 O      2   1   3     5.488149912814   108.92308359   324.13589649
 H     20   2   1     1.898022716409    89.67786409   350.58538362
 H     20   2   1     1.862027624329    82.68814323   241.19422911
 O     14  13  10     4.321816475760   146.41977221   199.59636573
 H     23  14  13     1.751746567073   117.21651547   182.80776182
 H     23  14  13     1.832742100916    91.08499551   285.03438924
 O     18  17  13     4.355972455564   141.16717379   175.03077162
 H     26  18  17     1.742241410380    73.51641278   188.03020644
 H     26  18  17     1.840422511510    75.21743897   294.05435038
 O      6   4   1     4.754492368070   141.35218008   163.50025247
 H     29   6   4     1.857803592518    86.92464046   258.19122604
 H     29   6   4     1.870828872582   110.20313815     3.69284260
 O     30  29   6     4.394984622768   136.37551314   276.61877860
 H     32  30  29     1.863082135900   119.60068168   354.50436864
 H     32  30  29     1.887551697847   107.20917985   242.28355199
 O      8   7   4     5.203648375585   143.66460625   297.58777043
 H     35   8   7     1.822875709798    98.26632981     3.11671418
 H     35   8   7     1.762821784026    47.38218694   103.17951169
 O     12  10   7     5.404253321924   138.98055663   348.89869195
 H     38  12  10     1.780158127204    94.42601209    53.95871809
 H     38  12  10     1.858956553071   146.09174847   166.97809421
 O     31  29   6     3.626058978084   143.09936925    68.71378525
 H     41  31  29     1.847104590546   126.80386772   276.16760638
 H     41  31  29     1.888308307436    78.44405877   186.07153146
 O     29   6   4     5.496537359005   116.81889448   151.72073005
 H     44  29   6     1.798618263497    99.15772013   146.66641767
 H     44  29   6     1.814333924358    15.67819125   250.42314975
 O     22  20   2     3.302103791110   170.09087462   359.48873075
 H     47  22  20     1.827473627229    94.24214400   276.04985465
 H     47  22  20     1.859820804428   110.20621656   169.82232018
 O     28  26  18     3.936531323234   168.35289399   359.34458895
 H     50  28  26     1.836634930495   103.30121414   277.94000635
 H     50  28  26     1.808814425488    99.27883882    17.31923416
 O     24  23  14     4.290677181876   149.47805875   261.72911239
 H     53  24  23     1.834008176860   105.19311438    34.31181114
 H     53  24  23     1.772418054077   128.86203322   142.52415961
 O     25  23  14     3.208864039011   171.48492252   177.74245803
 H     56  25  23     1.801792181507   134.25234775    83.45897699
 H     56  25  23     1.827669026709    95.44718402   339.92419609
 O     21  20   2     4.195064331164   128.15907045   115.10255001
 H     59  21  20     1.820523358187    96.45953878   306.97015744
 H     59  21  20     1.838189753995    82.14544190    46.84503597
 O     16  15   1     3.599568673603   148.22672726   191.64668486
 H     62  16  15     1.850581314591   122.28708411   190.87979223
 H     62  16  15     1.837315327677    87.13708353   294.23542484
 O     51  50  28     3.691259673608   154.35212102   245.54049630
 H     65  51  50     1.815121054080    87.92907468   165.42448726
 H     65  51  50     1.809899941213   153.21595486    43.58969171
 O     54  53  24     4.264421496440   174.33441503   253.82784924
 H     68  54  53     1.889820617866    75.50116555    88.82865434
 H     68  54  53     1.860108798979   102.25255436   188.47754716
 O     69  68  54     3.600709386380   162.59867668    81.80021649
 H     71  69  68     1.813940231411   121.25236658   155.29739447
 H     71  69  68     1.800205921988   115.55449141   274.83099515
 O     62  16  15     5.590300521442    80.76722196    57.44711726
 H     74  62  16     1.942101621035   107.58457497    19.86855981
 H     74  62  16     1.826887303394     8.89423990    37.11215933
 O      5   4   1     5.012193550955   115.11771178   132.02442635
 H     77   5   4     1.802584787806   159.14664321   241.56966606
 H     77   5   4     1.881582765498    87.46948474    33.70744066
 O     77   5   4     5.405046209164    77.92570047   277.93008840
 H     80  77   5     1.874737858053    12.93841437   304.06921081
 H     80  77   5     1.884237958706   109.38302181    62.36639532
 O     40  38  12     5.985004620173    81.67491470    24.19077431
 H     83  40  38     1.834981487004    36.26328212   344.72953877
 H     83  40  38     1.822973658574    62.20273625   168.01990108
 O     26  18  17     5.636644752893   141.20818464    45.86096423
 H     86  26  18     1.822287906576    13.48843763    95.50116494
 H     86  26  18     1.819149748343   117.53919728   105.16841775
 Q     34  32  30     7.838901988580   122.02177266   185.89280415
 Q     89  34  32     2.801515010133   114.95010346    48.68530723
 Q     89  34  32     1.532543428170   116.69506478    18.06140825
 Q     40  38  12     9.985356522617   128.25643618   114.22150527
 Q     92  40  38     2.805209177262   104.11440380   173.96776138
 Q     93  92  40     1.542762045815    25.35048969   286.87036808
 Q     11  10   7     5.874890797601   128.73304009   204.51800682
 Q     95  11  10     2.953177035683   101.84554838   277.12509417
 Q     95  11  10     1.568472691155   113.25535903   297.80544072
 Q     88  86  26     8.158475399355   100.15698204    95.24544249
 Q     98  88  86     2.909319153011    73.83101641   287.98503182
 Q     99  98  88     1.588831567662    25.08708975   116.25736786
 Q     67  65  51     4.819098060011   138.69957264   338.45832176
 Q    101  67  65     2.771011307196    61.96285318   213.32245608
 Q    101  67  65     1.543224920726    54.95654813   182.62682526
 Q     50  28  26     8.003006910251   121.33557955   117.10204592
 Q    104  50  28     2.870767055464    36.83087752   334.91192608
 Q    104  50  28     1.575968150370    41.63455240   294.94387899
 Q     48  47  22     5.311307181639    96.14178023   167.55742414
 Q    107  48  47     2.775904133350    85.34031679   134.44604872
 Q    108 107  48     1.531144696426    27.29365661   204.96032137
 Q     63  62  16     6.314343922814   129.25378104   167.16207623
 Q    110  63  62     2.934009024265    46.17355925   183.02428306
 Q    111 110  63     1.616130204996    25.47725164    43.68314701
 Q     40  38  12     9.542293693761   153.84205589   250.67801365
 Q    113  40  38     2.948517831836   117.36059642   144.91027327
 Q    114 113  40     1.616240683186    25.27789250    64.06601648
 Q    111 110  63     9.445115124984   119.34582525   224.75865201
 Q    116 111 110     2.888809698508     7.53157901   348.84072157
 Q    117 116 111     1.579815568828    25.56192446   327.92637446
 Q     39  38  12     6.023248230369   120.28289167    78.48368237
 Q    119  39  38     2.829797845220    47.67510701   200.02631851
 Q    120 119  39     1.520025975177    26.70746172   142.62317942
 Q     53  24  23     7.284373388731   100.44292699   281.73339294
 Q    122  53  24     2.965485512906    10.33765856   211.06024717
 Q    122  53  24     1.617345050027    26.20615280   145.50177711
 Q    100  99  98     7.118701435387   104.38579807   147.70253594
 Q    125 100  99     3.032819111496   123.99044911   210.21547236
 Q    125 100  99     1.635459440358   119.17353194   181.24184374
 Q     34  32  30     5.234575501431   123.19468595   123.81394871
 Q    128  34  32     2.700656007818    86.17329158    30.12971852
 Q    128  34  32     1.497063895398   114.35030629    30.07947277
 Q    129 128  34     6.091692745487   163.27405446   111.72547771
 Q    131 129 128     2.882126640815   104.37141248    65.90133998
 Q    132 131 129     1.548422729046    23.81393629   159.01255799
 Q    104  50  28     7.347657639341    80.66674295   107.44653855
 Q    134 104  50     3.122683094722    60.40328188    74.23540606
 Q    134 104  50     1.644496098933    44.35684644    50.18561774
 Q     68  54  53    10.704160149136   157.12500625   328.93117629
 Q    137  68  54     2.839498238012    21.98112737   359.85713911
 Q    138 137  68     1.562541854038    26.30321130   351.50487539
 Q     17  13  10     7.464729190103   171.62912190    72.49077625
 Q    140  17  19     3.149329380291   102.55477251   298.41257837
 Q    140  17  19     1.714347217103    87.01039429   316.50757489
 Q    125 100  99     8.191957341510    81.96570340   305.13054598
 Q    143 125 100     3.225071086783    70.05234049   205.11436911
 Q    143 125 100     1.700648532503    75.05654594   226.45248398
 Q    110  63  62     6.176629925123   143.67217165   288.21617241
 Q    146 110  63     3.116959906936   100.48306012   148.11421574
 Q    146 110  63     1.646232402543    79.28285645   150.63960996
 Q     58  56  25     4.533649525686   128.49265681   148.84058214
 Q    149  58  56     2.952632832864    56.91593204    96.11263689
 Q    149  58  56     1.576194729072    57.53966699   122.62006652
 Q     74  62  16     8.643033871998    86.09812923   201.43204815
 Q    152  74  62     2.945185316396   132.11355878    41.47226861
 Q    153 152  74     1.596678804403    25.10899131   293.19369137
 Q     83  40  38     3.281927152517   151.47683774   309.05177681
 Q    155  83  40     2.889118724910   150.67290002   357.63488519
 Q    156 155  83     1.600587995533    25.89663731   212.77157433
 Q    110  63  62     6.428208368487    87.11340700    70.92451770
 Q    158 110  63     3.015401357971   118.95135661     8.91290835
 Q    158 110  63     1.582864209790   107.50429132    34.66553003
 Q    133 132 131     9.089130887307   115.95227024   224.90419148
 Q    161 133 132     2.662435679886    25.49696068    69.77198085
 Q    161 133 132     1.460111544421    11.02583950   168.39675159
 Q    131 129 128     4.731943669662   138.79057751   282.77994784
 Q    164 131 129     2.987501030570    73.64824594    96.95443067
 Q    165 164 131     1.579589509505    24.89216067   210.88810812
 Q     64  62  16     6.748703885457   156.33798771   202.76642003
 Q    167  64  62     3.022026021744   161.44996555   238.00998902
 Q    168 167  64     1.606378370348    22.72197456   176.37147760
 Q    147 146 110     4.980638429457    85.97557804   280.07416839
 Q    170 147 146     2.785343499644    91.23014416   259.71346662
 Q    170 147 146     1.547615327665   113.80438068   243.31461191
 Q    123 122 124     5.844785768140   107.11898473   201.88344444
 Q    173 123 122     2.722845525987    82.55562638   139.16355061
 Q    173 123 122     1.481959813778   101.28617459   159.60848129
 Q     92  40  38     8.623303017101    89.90210048   357.38046919
 Q    176  92  40     3.051776066174    72.11156316    81.72714423
 Q    177 176  92     1.651105967241    23.98213562     7.37070491
 Q     86  26  18     4.149143222762   108.23397353   315.79209162
 Q    179  86  26     3.058438702589   136.13482439   283.69319963
 Q    179  86  26     1.638404545948   153.79692117   311.89448637
 Q    124 122  53     4.351666330567    98.19692365   141.99994404
 Q    182 124 122     3.031935877581   144.15950119    56.84748528
 Q    182 124 122     1.609154787730   166.67367827    53.62416350
 Q    119  39  38     8.672278334430   108.16191202   133.10618422
 Q    185 119  39     3.038700776922    84.12928081   254.37367826
 Q    186 185 119     1.647425049746    23.78170470   181.45671831
 Q    109 108 107     7.032955444644   121.28223067   197.43540219
 Q    188 109 108     2.743554357852   125.56680278   324.64829307
 Q    189 188 109     1.527759141127    28.07768544   287.18148834
 Q     35   8   7     3.453083487498   157.51155192   168.34517446
 Q    191  35   8     3.104849367180   128.39868748   304.01451487
 Q    191  35   8     1.644496098933   149.49769094   313.42055220
 Q     96  95  11     4.096349188779   152.94231118    20.83478941
 Q    194  96  95     2.869709510817    90.99390151   206.23947422
 Q    195 194  96     1.586244716688    26.58842414    26.22278489
 Q     88  86  26     4.569113949685   138.80006839   208.58214781
 Q    197  88  86     2.883675022579    94.96148600   255.10381855
 Q    197  88  86     1.592199404906    81.85291600   278.19822896
 Q    139 138 137     6.427541697494   126.91710665   242.92947935
 Q    200 139 138     2.790211193433    29.67565469   282.21566585
 Q    200 139 138     1.551993314707    55.25607053   265.98138492
 Q     82  80  77     4.038402668720   135.89610039   181.25858989
 Q    203  82  80     2.946821749452    68.65058053   229.39411472
 Q    203  82  80     1.563569954941    60.23154598   202.50923864
 Q     74  62  16     3.958694360139    99.08948171   138.36118826
 Q    206  74  62     3.016703779350   145.87661909   178.84396751
 Q    207 206  74     1.616240683186    21.14648758   221.41240352
 Q    193 191  35     6.196601884930    82.94664877   162.28891034
 Q    209 193 191     2.981218916252    27.83355474   101.14144962
 Q    209 193 191     1.588494391221    50.27018836   103.28362399
 Q     89  34  32     5.633412749722    90.29838803   160.21851436
 Q    212  89  34     2.865537740443    49.61301608   279.11727622
 Q    212  89  34     1.546345702318    23.72651489   276.71978524
 Q    108 107  48     4.538727217895   134.70579438   100.96022097
 Q    215 108 107     2.887140384372   105.81742432   351.55535502
 Q    216 215 108     1.583540888500    25.99932884   143.72929075
 Q    176  92  40     4.969836024726   146.67708067   275.65576581
 Q    218 176  92     3.052068592038    67.38559292    24.96586433
 Q    219 218 176     1.609043823017    23.75332803    10.89556385
 Q     43  41  31     4.542030570493   160.50173339    10.75310724
 Q    221  43  41     2.967110749935    65.89472768   237.01594504
 Q    221  43  41     1.613365791551    64.04825813   263.40069088
 Q    114 113  40     6.678143501445    89.96882675   325.53369344
 Q    224 114 113     2.947306444015    89.26294899    50.48018908
 Q    225 224 114     1.599695308349    24.17358027   154.49751866
 Q    133 132 131     3.780869296800    91.34217799   266.80316083
 Q    227 133 132     2.742512864275   174.30357414   197.75012382
 Q    227 133 132     1.521434928956   147.81563599   170.65057741
 Q    167  64  62     5.062279689737    84.32393442   341.00714915
 Q    230 167  64     2.817340211449   100.07986431   314.83212920
 Q    231 230 167     1.532776426032    27.10004397   263.52258585
 Q    195 194  96     4.393156045771   145.34136043   231.93676022
 Q    233 195 194     2.913734648364    73.61255730   229.08397681
 Q    234 233 195     1.583991847042    23.83472864   307.54709411
 Q    235 234 233     4.074934907236   122.71209555   245.60193671
 Q    236 235 234     3.101742388179   140.21121613    43.43803513
 Q    236 235 234     1.654670791759   162.09556891    38.76506437
 Q    228 227 229     8.544258322258   152.69505722   295.67526937
 Q    239 228 227     3.037760475727    98.85153387   205.81410024
 Q    240 239 228     1.606378370348    23.71414633    59.30646020
 Q    192 191  35     4.282221159911   138.44236171   344.96631721
 Q    242 192 191     2.853674177186    83.84328505   190.74593571
 Q    243 242 192     1.577100718357    25.82622847   314.69008004
 Q     17  13  10     4.942455784649   115.65787327    56.74996340
 Q    245  17  13     2.968614805685   166.78823609   137.59454533
 Q    246 245  17     1.602371877942    23.52876041   161.09313366
 Q    142 140  17     3.783135439132   122.12226372   125.18894496
 Q    248 142 140     2.855738227426   105.19983498    10.57481354
 Q    248 142 140     1.576761033380   129.30894053    21.12843890
 Q    222 221  43     7.507066397365   138.55596410   177.52790133
 Q    251 222 221     2.885903232846    37.55513689   146.98113744
 Q    251 222 221     1.580267590459    45.21734837   182.38570328
 Q     90  89  34     4.491748240156   166.65887491   173.34961618
 Q    254  90  91     2.824619109358    72.01344216   205.90138685
 Q    255 254  90     1.547038354403    25.53953829    12.38648023
 Q     45  44  29     7.300826749426   128.39674232    80.27835724
 Q    257  45  44     3.003773040423    53.09650350    32.51043178
 Q    258 257  45     1.628347524167    23.87187371    70.28150125
 Q    177 176  92     5.413925208937    87.19021821   169.93696742
 Q    260 177 176     2.880701394542   103.11544172   292.68148214
 Q    260 177 176     1.574040914563   122.81157945   308.89895419
 Q    161 133 132     7.633487843710   123.88095972   214.03106492
 Q    263 161 133     3.063746723822    76.71084738    60.82163664
 Q    264 263 161     1.642649265407    21.41408253   226.83163058
 Q    108 107  48     6.271670512746    97.65131095   278.57380216
 Q    266 108 107     2.969577001579    27.45800147   266.41182882
 Q    266 108 107     1.622745583469    49.56312952   249.31362304
 Q     40  38  12     5.910615063670   111.52674707   163.59867694
 Q    269  40  38     2.787137849591    75.80293195   342.60808539
 Q    269  40  38     1.519085946655    96.96289446   356.83145491
 Q    233 195 194     4.014144848759   117.07147714     8.63419107
 Q    272 233 195     3.039405811915    70.40493205   338.77266452
 Q    272 233 195     1.605043984098    65.69477454     0.98889597
 Q    124 122  53     3.718009155153    94.71789089   248.41031973
 Q    275 124 122     2.995677885931   145.68514370    39.14548894
 Q    275 124 122     1.625603886962   168.17877036    19.97537930
 Q    257  45  44     5.070737738613    78.77572749   212.63444496
 Q    278 257  45     2.814296493924   167.27422313   260.50230426
 Q    278 257  45     1.558537236836   155.64481508   357.84683306
 Q    107  48  47     4.093951125706   164.59355955   260.08289060
 Q    281 107  48     2.848037346277   144.96706173   272.78964753
 Q    281 107  48     1.558078910922   163.03641963   318.47710126
 Q    116 111 110     5.727927933599   114.26198479   203.59212977
 Q    284 116 111     2.960121931608    35.27722393   348.62929052
 Q    284 116 111     1.591414213705    54.00503785   326.67243846
 Q    116 111 110     5.177918574592   138.26433198    79.96613916
 Q    287 116 111     2.931573757391   106.96789061    57.76574883
 Q    287 116 111     1.593320435394   128.36798058    45.03434993
 Q    167  64  62     3.679195355368    98.37898542    25.99826394
 Q    290 167  64     2.901329710819   103.49979464   354.63571770
 Q    290 167  64     1.540445584980   124.20974576   342.34378573
 Q    122  53  24     7.295052713614   113.88195960   358.81615148
 Q    293 122  53     2.927734104457   103.27646312   166.52214990
 Q    294 293 122     1.604487662295    25.15326978   331.81643481
 Q    146 110  63     4.920949901234    79.28074420   261.72141021
 Q    296 146 110     2.825061567179   157.66520966   228.42798140
 Q    297 296 146     1.540329670492    25.41758851    86.93708363
 Q    264 263 161     5.535510739600   139.82138232   336.13332794
 Q    299 264 263     2.854925294865    73.85194622   265.66740538
 Q    299 264 263     1.577553517884    55.11161739   243.45726154
 Q    139 138 137     3.715559129796   101.69335140   114.29146234
 Q    302 139 138     3.055167644217   136.70959675   284.61636629
 Q    302 139 138     1.620653635244   158.09592540   288.09177734
 Q    113  40  38     4.353594360691    99.86548884   319.61182988
 Q    305 113  40     2.829608546310    90.21259694   123.02732898
 Q    306 305 113     1.554062793341    26.63702645   337.63408014
 Q    202 200 139     4.073620171742   100.04510305   273.25117113
 Q    308 202 200     2.926636135506   133.05041960   270.57259350
 Q    309 308 202     1.597237846051    24.40926795   106.60208978
 Q    135 134 104     3.887419745761   150.57146198   218.61686684
 Q    311 135 134     2.817530334620    88.81743539   247.25217372
 Q    311 135 134     1.557047184348    67.46860731   230.93504990
 Q    259 258 257     3.559212762495   105.87723350   228.42867674
 Q    314 259 258     2.954446452433   136.97221878   122.80826218
 Q    314 259 258     1.621865092040   156.51677689    94.74241079
 Q    239 228 227     6.335121904854    47.72903130   119.38008189
 Q    317 239 228     2.731030221209   144.69600464   273.45379759
 Q    318 317 239     1.534755479698    27.38461156   249.81104160
 Q    288 287 116     4.908524983353   132.45162823    19.39229074
 Q    320 288 287     2.888315187494    66.01377142   217.11670082
 Q    320 288 287     1.620653635244    42.53359432   200.07105809
 Q    317 239 228     3.945230450067    46.29337514     2.43218033
 Q    323 317 239     3.009058815583    85.42781051    94.15009005
 Q    323 317 239     1.590404112547    72.34787534   113.24514166
 Q    152  74  62     5.392346023070   140.38949927   164.19704195
 Q    326 152  74     2.872756671612    44.03648024    80.94759219
 Q    326 152  74     1.591638593574    69.35193786    89.80823157
 Q    234 233 195     5.279612095673   137.62152994   222.13306778
 Q    329 234 233     2.995260631540    94.73051064   254.60129822
 Q    329 234 233     1.622745583469    77.37442919   270.32315573
 Q    209 193 191     3.783890518315    96.83753631   181.68615374
 Q    332 209 193     2.833959222165   118.61863838    34.90706698
 Q    333 332 209     1.552108358132    25.17909517   170.84089949
 Q    249 248 142     4.466994417398   113.37741019   340.16694605
 Q    335 249 248     2.978342679290    95.41843251   323.11561492
 Q    336 335 249     1.601480185120    24.06250291   159.94186957
 Q    283 281 107     3.763734859353   104.47262868   103.81951559
 Q    338 283 281     2.803107920533   142.85701914   226.30519598
 Q    338 283 281     1.524131783091   165.21820285   252.05774042
 Q    174 173 123     4.395634600162   143.43470772   183.70221966
 Q    341 174 173     2.748236194633   100.31111522   123.49264702
 Q    341 174 173     1.524014627797    78.75537846   139.30541144
 Q    251 222 221     6.469683790179    61.57144070   355.67276398
 Q    344 251 222     3.019602607988   121.97434882    46.34584932
 Q    345 344 251     1.637532474272    23.93342370    47.26680226
 Q    298 297 296     3.887557536448   108.85092129   160.34237102
 Q    347 298 297     3.015638203697   130.81111752   174.44444527
 Q    348 347 298     1.616461616915    22.63528292   192.36055590
 Q    329 234 233     3.969189696684    78.74633909   147.68735073
 Q    350 329 234     2.871886384153    74.05697453   285.91549083
 Q    351 350 329     1.579476467711    24.89521525   278.60436914
 Q    180 179  86     5.348759578558    79.05587386   290.04668698
 Q    353 180 179     3.022144187339   104.56320967     8.67740571
 Q    353 180 179     1.600030124408   112.97921776    30.40247705
 Q    204 203  82     4.156065883412   123.05832799   153.92406480
 Q    356 204 203     2.948093902719    78.15281690   211.46111333
 Q    357 356 204     1.576194729072    23.62165377   317.97005681
 Q    265 264 263     4.165035279906   101.31808151   167.96914002
 Q    359 265 264     2.800622584568   125.13808926   292.08042067
 Q    359 265 264     1.517674812168   147.54861062   268.84785139
 Q     44  29   6     3.365304607445   118.12428817   327.69414906
 Q    362  44  29     3.105424392533   161.72572355     3.87163830
 Q    363 362  44     1.663281079070    24.60194953   165.70358818
 Q    111 110  63     4.792197931644   168.85902078   201.50878841
 Q    365 111 112     2.749145625880    64.34246962   223.45915042
 Q    366 365 111     1.532077326144    26.81757273    16.69023958
 Q     80  77   5     3.543022325667   116.24263578   296.14098586
 Q    368  80  77     2.949002247632   152.48067391   247.64816627
 Q    369 368  80     1.571316086932    24.28251757   171.63026477
 Q    200 139 138     3.813830657784   115.79683363    49.23764923
 Q    371 200 139     2.919795051575    79.88401857    36.17596642
 Q    371 200 139     1.604598942086    76.13700285    61.44193462
 Q    120 119  39     4.495006672388    80.62868113   271.13606733
 Q    374 120 119     3.004664552935   163.13506063    40.40547392
 Q    375 374 120     1.625713721352    23.53272645   354.49441573
 Q    158 110  63     5.417551834679    84.75546960   216.91164245
 Q    377 158 110     2.866472246367    47.82966778    57.22194679
 Q    378 377 158     1.557964308376    26.14631032   322.95954384
 Q    132 131 129     4.020012055080   120.92130297     3.77561123
 Q    380 132 131     2.973602815253    72.21071679   171.64149504
 Q    381 380 132     1.597573177140    23.04816985    83.81866404
 Q     40  38  12     4.343000159339   171.76772563   189.42374864
 Q    383  40  38     2.982536264543    75.44927880    79.51689691
 Q    384 383  40     1.601814628098    22.68858846    47.73597118
 Q    257  45  44     4.635879910850   132.26598791   182.20813869
 Q    386 257  45     2.854487466054    71.32406820   102.53061480
 Q    387 386 257     1.570179346505    25.05507489   317.14551560
 Q    121 120 119     4.266179692854   126.53769378   243.55070853
 Q    389 121 120     2.916674598307   121.48650539   279.72184176
 Q    390 389 121     1.596790628390    25.83828786   183.66798788
 Q    271 269  40     3.410628487384   101.38916936    94.29056600
 Q    392 271 269     2.821266819920   140.25143132   204.17772570
 Q    392 271 269     1.579250359848   166.95917453   206.52419951
 Q    284 116 111     5.895127811166   164.57985988   288.74752323
 Q    395 284 116     2.871202401806   113.09741923   109.00856433
 Q    396 395 284     1.606711793751    26.79662071   326.14631989
 Q    247 246 245     3.632208972968    91.47667050   225.28942247
 Q    398 247 246     2.905818794138   120.68767731    97.26517529
 Q    398 247 246     1.593432495066   147.17917231   100.12675132
 Q    344 251 222     4.185178136928    78.94969236   275.96772276
 Q    401 344 251     3.027987620714    73.94047515   285.41601941
 Q    402 401 344     1.635241073385    23.20364588   316.14919121
 Q    333 332 209     5.067884725249   150.67656595   349.07321880
 Q    404 333 332     2.850543980582    55.85353661   340.69475077
 Q    405 404 333     1.560369194256    24.15297069    32.59718475
 Q    291 290 167     3.921443548670   125.04803611   137.06558494
 Q    407 291 290     2.729395245655   146.34044307   289.91490167
 Q    407 291 290     1.538589905240   118.00016181   298.47555019
 Q     74  62  16     3.915930236941   152.47723177   259.40789223
 Q    410  74  62     2.818544108273   144.89079480   323.33999643
 Q    410  74  62     1.562084703105   167.03930444   279.39255443
 Q    253 251 222     3.963697750455   118.16437304   159.10664499
 Q    413 253 251     2.738668933630   124.62700753   148.30593731
 Q    414 413 253     1.522842579152    27.40623138   186.03153078
 Q    404 333 332     5.648037040010    80.30735255   218.56155546
 Q    416 404 333     2.906003128667    96.51629879   152.79098087
 Q    416 404 333     1.584780715714    95.88046125   128.16147557
 Q    146 110  63     4.511382267507   120.63526208   329.57445582
 Q    419 146 110     2.683743787809    77.95174216   347.40652844
 Q    419 146 110     1.513787409595    68.45471168   318.86591087
 Q     59  21  20     3.805300369981   125.84433780   184.77208583
 Q    422  59  21     2.938934259191   165.12090387   262.98468092
 Q    422  59  21     1.607267345718   167.81384299   137.91184653
 Q    214 212  89     4.150089857544   101.79039593    72.63699088
 Q    425 214 212     2.915388735006   138.99918533   338.71869380
 Q    426 425 214     1.563569954941    24.89242644   162.45992686
 Q    186 185 119     4.332050329660   118.32465962   354.05519711
 Q    428 186 185     2.969997864260    70.28174995   261.04541064
 Q    428 186 185     1.617786585676    62.25606641   235.33146530
 Q    394 392 393     6.131367801198   104.41474393   219.95110660
 Q    431 394 392     2.936685485349    13.04210232   265.11752796
 Q    431 394 392     1.593880654966    37.20361476   276.48764283
 Q     98  88  86     4.238255933571    92.86991090    93.79375530
 Q    434  98  88     3.050254479455    70.18450861    76.81770861
 Q    435 434  98     1.663817742549    24.20707442    53.64624247
 Q    173 123 122     7.308844105095   110.94330457    61.96726190
 Q    437 173 123     3.039229568500    68.88029530   139.16387053
 Q    438 437 173     1.628895697057    21.48232005   154.51921769
 Q    215 108 107     3.864755605282    57.64808224   180.95206974
 Q    440 215 108     2.918143462559    81.01729233   100.96626503
 Q    441 440 215     1.606489519171    24.87252680   307.23823989
 Q    239 228 227     6.971680959438   161.84190407    59.75560372
 Q    443 239 228     3.217532755496    47.54345680   334.07653831
 Q    444 443 239     1.692439400743    20.58796450   157.01838036
 Q    320 288 287     4.811682119049   120.91360653    98.73148084
 Q    446 320 288     2.876235188143   162.51993906   106.67362720
 Q    446 320 288     1.576647788791   153.38008801    37.31804368
 Q     98  88  86     5.675316688593   145.76925697   235.72271725
 Q    449  98  88     2.837485301480    95.89820696   219.50927934
 Q    450 449  98     1.555670484535    25.47688278   159.71826803
 Q    270 269  40     3.873431541663   127.78089228   340.40823332
 Q    452 270 269     2.914408648838    88.70577679   227.21290122
 Q    452 270 269     1.559338983034    74.70024660   207.74331346
 Q    151 149  58     3.917662525928   121.91316189    92.14705724
 Q    455 151 149     2.809152742436   134.41500563   239.47156279
 Q    456 455 151     1.546692067134    26.16682435   175.60487265
 Q    148 146 110     3.639477130476   113.63378447    31.66362356
 Q    458 148 146     2.894243743187   125.63148647   230.12008726
 Q    459 458 148     1.571316086932    23.78956571   147.14750858
 Q    122  53  24     4.603645918009   135.53921684   275.18880737
 Q    461 122  53     2.848288108975    64.93804010   118.31640653
 Q    462 461 122     1.552108358132    24.97555985   327.81772268
 Q     93  92  40     4.420060944068   124.02409729    40.40927351
 Q    464  93  92     2.919366951550   105.02423825   293.83576980
 Q    464  93  92     1.602594723626   104.77304300   320.85255427
 Q     92  40  38     3.910820079490    84.62320703   311.71002445
 Q    467  92  40     2.943911906241    90.47984013    64.09645620
 Q    468 467  92     1.593432495066    24.37543460   280.22883371
 Q    121 120 119     3.765300068461   113.27113364   160.36359545
 Q    470 121 120     3.122282813048   141.32892205   299.88816825
 Q    471 470 121     1.642323138022    21.87938991   178.09892259
 Q    232 231 230     3.852956492695   116.67012730   152.11199216
 Q    473 232 231     2.921995718118   143.17189035    81.05097246
 Q    474 473 232     1.594664631726    24.23791364   213.34476177
 Q    437 173 123     8.535937083648    67.48765364   240.64637031
 Q    476 437 173     2.900344873821    90.28926069   347.50175836
 Q    477 476 437     1.561741752089    25.37928712    70.54998644
 Q    397 396 395     3.897328223377   110.88803236   247.58540239
 Q    479 397 396     2.953418871415   145.02685841   324.20881691
 Q    480 479 397     1.600922624895    23.60986162   151.72539511
 Q    168 167  64     4.275836850257   137.88827791    46.81349186
 Q    482 168 167     3.000620908180    65.00330892   159.76070726
 Q    482 168 167     1.631524363152    78.42421881   182.07678598
 Q    226 225 224     3.703188258795   122.31932372   182.14429710
 Q    485 226 225     2.963256888504   129.57011257   335.45641615
 Q    486 485 226     1.581284166692    22.42719841   170.11292493
 Q    194  96  95     4.675458955172   146.91667635    43.62539599
 Q    488 194  96     2.975583676679    73.90409411    17.62429874
 Q    489 488 194     1.605711315836    23.86104620   346.72074598
 Q    342 341 174     4.940070865395   124.24867080   178.77394967
 Q    491 342 341     2.854987836357    68.63073651   347.67555707
 Q    492 491 342     1.549575429815    24.15272397    76.39685764
 Q    445 444 443     6.034591206439   115.39231346   136.43874277
 Q    494 445 444     3.289480754769    32.63797026   303.37401402
 Q    494 445 444     1.704109722156    51.26208113   311.68628392
 Q     57  56  25     4.548865598353   166.31626492    85.21522515
 Q    497  57  56     2.804063232426    74.01560530   243.70289086
 Q    498 497  57     1.527174666129    25.67129539   322.46344896
 Q     50  28  26     3.585901609400    92.85663306   171.35226216
 Q    500  50  28     3.058847338933   142.48072461   174.59748310
 Q    500  50  28     1.658443293006   161.68792955   141.97318022
 Q    100  99  98     3.692710545465    82.60018402   249.77055617
 Q    503 100  99     2.862981867908   148.78087426    57.71569101
 Q    503 100  99     1.580832435739   161.01911834     0.72005583
 Q    269  40  38     4.754529922561   106.30695482   166.14878453
 Q    506 269  40     2.754790361641    68.63141814    75.47320103
 Q    506 269  40     1.524717424527    52.20394362    50.55332294
 Q    346 345 344     3.613579357307   118.96667836   197.45264052
 Q    509 346 345     2.954144259826   128.29965248   278.28996723
 Q    510 509 346     1.586582371224    25.12587823   141.17358547
 Q    360 359 265     3.814205177772    83.94754703   112.91460321
 Q    512 360 359     2.916123583464   133.53301942   267.93228995
 Q    512 360 359     1.564483255226   154.29190351   289.72564637
 Q    502 500  50     3.823649650313   118.08911062   176.54141746
 Q    515 502 500     2.916368491803   129.55121264    39.57167099
 Q    515 502 500     1.593992675253   152.69003556    23.34703257
 Q    130 128  34     3.891321925908   141.90315297   225.74329659
 Q    518 130 128     2.980560023766   164.83108712   103.57030950
 Q    519 518 130     1.603597145972    24.58438231   147.78602429
 Q    483 482 168     4.552867568189   124.19999120   281.82778186
 Q    521 483 482     2.869522844832    69.46347448   142.75091389
 Q    522 521 483     1.570293057577    24.64139192    32.87901903
 Q    481 480 479     4.151294353247    96.87272051    92.66821280
 Q    524 481 480     2.772042093545   123.45125050   222.39595447
 Q    525 524 481     1.565852206856    27.74972079   207.05137369
 Q    319 318 317     3.669914321086   107.90860085   114.41380578
 Q    527 319 318     2.978702360794   140.78741372   314.50270231
 Q    528 527 319     1.592535796911    22.74138093   204.45863505
 Q    487 486 485     3.843584033737   107.69112437   242.98777998
 Q    530 487 486     3.093845867852   168.43997559   118.38280886
 Q    530 487 486     1.644170337875   163.05354748     4.89662036
 Q    529 528 527     4.375930072437   137.18480509   166.93438267
 Q    533 529 528     2.864665259868   112.95761572   139.98266599
 Q    533 529 528     1.554752007416   122.38784778   111.62802277
 Q    499 498 497     3.950838456380    86.06321088   232.22292286
 Q    536 499 498     2.769335461075   124.12908801   122.05124502
 Q    536 499 498     1.556244257462   143.06927624   153.08441744
 Q    273 272 233     4.602986522697   101.10980080   222.99958404
 Q    539 273 272     3.055810449883    86.32160915   184.79440038
 Q    540 539 273     1.641017980355    23.71136995   296.98356470
 Q    498 497  57     4.020234129428   124.92375883   170.38187237
 Q    542 498 497     3.011372130540    76.29852510   187.62272528
 Q    542 498 497     1.599695308349    63.27082878   209.19008094
 Q    316 314 259     3.902089998359   104.13213497   171.51085856
 Q    545 316 314     2.982835580742   151.39119852    11.23659136
 Q    545 316 314     1.586582371224   173.04609425    35.53924837
 Q    223 221  43     3.717769027975    94.38765840   129.26495707
 Q    548 223 221     3.043456593587   161.11350785   244.99674742
 Q    548 223 221     1.616903393806   169.51112157   334.17608781
 Q    321 320 288     4.245664152992   159.88584324   223.38506200
 Q    551 321 320     2.788162673949    92.31156363   254.74427809
 Q    551 321 320     1.557505813867    65.56458181   256.52197515
 Q    551 321 320     4.890193549307   119.25974994   178.13574558
 Q    554 551 321     2.803808514414   111.86312343   157.78010787
 Q    555 554 551     1.576194729072    27.19913653   319.64979036
 Q    469 468 467     3.639133693319   121.87585803   181.57254539
 Q    557 469 468     2.985348652027   124.46456135   214.92021163
 Q    557 469 468     1.632290260021   144.92916792   191.77154041
 Q    180 179  86     3.709354783557   168.09975502    32.52142392
 Q    560 180 181     2.984391541065    75.23387764   229.56631820
 Q    561 560 180     1.638731453180    25.11847242   298.03676325
 Q    277 275 276     4.133535645790    82.33425930   222.23384938
 Q    563 277 275     2.967110749935   109.73476708   303.24578792
 Q    563 277 275     1.575174868254   131.41026859   308.46575996
 Q     71  69  68     4.189655381874    71.67629496    85.43918119
 Q    566  71  69     2.733644148129   157.96473208   142.34047884
 Q    567 566  71     1.509416901145    28.35777943   155.93367051
 Q    332 209 193     5.212082560005    71.37503229   143.25434331
 Q    569 332 209     2.931756472574   109.66263058    12.96521263
 Q    569 332 209     1.594664631726    85.17423680     9.68435833
 Q    151 149  58     5.701526412438   101.21861763   184.14201607
 Q    572 151 149     2.827525421868    29.20307917    50.38286479
 Q    573 572 151     1.551648133256    24.91909969   168.72770134
 Q    495 494 445     4.962069639945   133.80260822   217.72161590
 Q    575 495 494     3.105251896108    82.73828613   174.83661753
 Q    575 495 494     1.627360347644    95.29813935   193.20595933
 Q    142 140  17     3.783324223056   136.00463908   357.56852527
 Q    578 142 140     3.048614998294   120.99212355   247.49485939
 Q    578 142 140     1.638840407766   143.73380894   237.52741319
 Q    282 281 107     4.867796604232   143.12081559   338.18487908
 Q    581 282 281     3.048556429089    60.49354695   150.89962687
 Q    581 282 281     1.613587118912    47.98469412   174.14333817
 Q     35   8   7     3.675116531231    92.08354549   251.71138698
 Q    584  35   8     2.990189325032   173.79716625   219.17723979
 Q    585 584  35     1.591975104080    24.83963501    80.00038788
 Q    217 216 215     4.200678849754   116.76329597   225.28487517
 Q    587 217 216     2.894737241420   132.90394928   263.02868533
 Q    587 217 216     1.579928586360   155.20063462   243.14898792
 Q    463 462 461     3.749713812826   127.32595356   237.77490290
 Q    590 463 462     2.887635096573   141.41988196   101.20985361
 Q    591 590 463     1.581284166692    25.86170981   112.15071105
 Q    190 189 188     4.654023722466    82.51411499   147.50271594
 Q    593 190 189     2.925964951653   119.50251288   206.68662386
 Q    594 593 190     1.618007308316    26.25022216   190.72094632
 Q    295 294 293     3.766295771943   101.62885825   231.70773575
 Q    596 295 294     2.943183995926   164.14519357   321.31314982
 Q    597 596 295     1.611261665314    24.88157534   230.49297459
 Q    336 335 249     4.063965781928   115.48149308   283.10454443
 Q    599 336 335     2.848789568153    73.29671722   185.63822468
 Q    599 336 335     1.555211313779    69.81494943   158.81933160
 Q    258 257  45     4.729943366372   111.43430809   200.69912388
 Q    602 258 257     2.941970411842    84.92943549   160.76975157
 Q    602 258 257     1.571656948736    69.58880502   142.54202591
 Q    224 114 113     4.623808843115    92.70781191   230.34734818
 Q    605 224 114     3.056102589582    84.87467575    47.65933417
 Q    606 605 224     1.606378370348    23.23855937   337.47720796

---------------------
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  88Q    basis set group =>   4
Atom  89Q    basis set group =>   4
Atom  90Q    basis set group =>   4
Atom  91Q    basis set group =>   4
Atom  92Q    basis set group =>   4
Atom  93Q    basis set group =>   4
Atom  94Q    basis set group =>   4
Atom  95Q    basis set group =>   4
Atom  96Q    basis set group =>   4
Atom  97Q    basis set group =>   4
Atom  98Q    basis set group =>   4
Atom  99Q    basis set group =>   4
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
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
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    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  88Q    basis set group =>   4
Atom  89Q    basis set group =>   4
Atom  90Q    basis set group =>   4
Atom  91Q    basis set group =>   4
Atom  92Q    basis set group =>   4
Atom  93Q    basis set group =>   4
Atom  94Q    basis set group =>   4
Atom  95Q    basis set group =>   4
Atom  96Q    basis set group =>   4
Atom  97Q    basis set group =>   4
Atom  98Q    basis set group =>   4
Atom  99Q    basis set group =>   4
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
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
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    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 --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
                   ___                                                        
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                  \  \/   | |  | |   /    \    | | | |  |  | /  /          
                 / \  \   | |__| |  /  /\  \   | |_| |  |  |/  /          
                |  |  |   |  __  | /  /__\  \  |    /   |      \           
                |  |  |   | |  | | |   __   |  |    \   |  |\   \          
                \     /   | |  | | |  |  |  |  | |\  \  |  | \   \       
                 \___/    |_|  |_| |__|  |__|  |_| \__\ |__|  \__/        
                                                                              
                      - 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 final025.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    607
Number of basis functions                   ...   2372
Number of shells                            ...    948
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            ...   2108
   # of shells in Aux-J                     ...    740
   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 (  0.3 sec) Dimension = 948
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 768
Organizing shell pair data                  ... done (  2.1 sec)
Shell pair information
Total number of shell pairs                 ...    449826
Shell pairs after pre-screening             ...    194674
Total number of primitive shell pairs       ...    632514
Primitive shell pairs kept                  ...    232325
          la=0 lb=0:  51244 shell pairs
          la=1 lb=0:  55555 shell pairs
          la=1 lb=1:  15105 shell pairs
          la=2 lb=0:  29224 shell pairs
          la=2 lb=1:  16498 shell pairs
          la=2 lb=2:   4464 shell pairs
          la=3 lb=0:  11561 shell pairs
          la=3 lb=1:   6706 shell pairs
          la=3 lb=2:   3559 shell pairs
          la=3 lb=3:    758 shell pairs

Calculating one electron integrals          ... done (  1.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.5 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3935.497082218296 Eh

SHARK setup successfully completed in   6.5 seconds

Maximum memory used throughout the entire GTOINT-calculation: 269.6 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2108
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final025.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  290
 Basis Dimension        Dim             .... 2192
 Nuclear Repulsion      ENuc            ....   3935.4970822183 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                        ... 2.952e-06
Time for diagonalization                   ...    0.792 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.880 sec
Total time needed                          ...    1.703 sec

Time for model grid setup =    1.543 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.9 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.5 sec)
  promolecular density results
     # of electrons  =    289.973090920
     EX              =   -250.766738514
     EC              =     -9.880821231
     EX+EC           =   -260.647559745
Transforming the Hamiltonian                       ... done (   0.4 sec)
Diagonalizing the Hamiltonian                      ... done (   0.9 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   5.6 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                  ...   375206
Total number of batches                      ...     6020
Average number of points per batch           ...       62
Average number of grid points per atom       ...      618
Time for grid setup =    5.400 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                  ...    47774
Total number of batches                      ...      941
Average number of points per batch           ...       50
Average number of grid points per atom       ...       79
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                  ...   104338
Total number of batches                      ...     1776
Average number of points per batch           ...       58
Average number of grid points per atom       ...      172
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                  ...   223069
Total number of batches                      ...     3626
Average number of points per batch           ...       61
Average number of grid points per atom       ...      367
UseSFitting                                  ... on

Time for X-Grid setup             =    9.533 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.199 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2308.0746979370   0.000000000000 0.99663375  0.00104982  0.3968511 0.7000
  1  -2309.3736404120  -1.298942475072 0.70783128  0.00074861  0.1543579 0.7000
                               ***Turning on DIIS***
  2  -2309.7858935448  -0.412253132764 0.26396510  0.00059857  0.0348175 0.0000
  3  -2310.5320384579  -0.746144913102 0.69258247  0.00066136  0.0907073 0.0000
  4  -2310.6722146102  -0.140176152250 0.15776437  0.00016503  0.0160820 0.0000
  5  -2310.6766819561  -0.004467345912 0.03753875  0.00004313  0.0049478 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  -2310.67696997  -0.0002880164  0.000192  0.000192  0.005038  0.000011
               *** Restarting incremental Fock matrix formation ***
  7  -2310.67704080  -0.0000708277  0.000083  0.000210  0.013555  0.000029
  8  -2310.67704244  -0.0000016443  0.000076  0.000091  0.002563  0.000006
  9  -2310.67704723  -0.0000047874  0.000013  0.000040  0.001838  0.000006
 10  -2310.67704733  -0.0000000939  0.000018  0.000012  0.000719  0.000001
 11  -2310.67704743  -0.0000001009  0.000004  0.000011  0.001812  0.000002
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -50.967673340 Eh
New exchange energy                            =    -50.967506918 Eh
Exchange energy change after final integration =      0.000166422 Eh
Total energy after final integration           =  -2310.676881007 Eh
Final COS-X integration done in                =    58.197 sec

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

Total Energy       :        -2310.67688101 Eh          -62876.71452 eV

Components:
Nuclear Repulsion  :         3935.49708222 Eh          107090.31997 eV
Electronic Energy  :        -6246.17396323 Eh         -169967.03450 eV
One Electron Energy:       -11130.22066358 Eh         -302868.70180 eV
Two Electron Energy:         4884.04670036 Eh          132901.66731 eV
Max COSX asymmetry :            0.00001536 Eh               0.00042 eV

Virial components:
Potential Energy   :        -4441.85084939 Eh         -120868.90647 eV
Kinetic Energy     :         2131.17396838 Eh           57992.19195 eV
Virial Ratio       :            2.08422725


DFT components:
N(Alpha)           :      144.999621248424 electrons
N(Beta)            :      144.999621248424 electrons
N(Total)           :      289.999242496848 electrons
E(X)               :     -203.001867141607 Eh       
E(C)               :      -11.729211004439 Eh       
E(XC)              :     -214.731078146046 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -2.6939e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.1070e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.4018e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.1310e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.5684e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final025.orca.gbw) ****
             **** DENSITY final025.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final025.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final025.orca.gbw) ****
             **** DENSITY final025.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.196133      -522.3533 
   1   2.0000     -19.183824      -522.0184 
   2   2.0000     -19.168787      -521.6092 
   3   2.0000     -19.164371      -521.4891 
   4   2.0000     -19.161206      -521.4029 
   5   2.0000     -19.160951      -521.3960 
   6   2.0000     -19.159526      -521.3572 
   7   2.0000     -19.157978      -521.3151 
   8   2.0000     -19.156211      -521.2670 
   9   2.0000     -19.155595      -521.2502 
  10   2.0000     -19.150874      -521.1218 
  11   2.0000     -19.148560      -521.0588 
  12   2.0000     -19.145571      -520.9775 
  13   2.0000     -19.143956      -520.9335 
  14   2.0000     -19.143253      -520.9144 
  15   2.0000     -19.141028      -520.8539 
  16   2.0000     -19.140344      -520.8352 
  17   2.0000     -19.138749      -520.7918 
  18   2.0000     -19.135276      -520.6973 
  19   2.0000     -19.131739      -520.6011 
  20   2.0000     -19.129300      -520.5347 
  21   2.0000     -19.115130      -520.1491 
  22   2.0000     -19.113554      -520.1062 
  23   2.0000     -19.112705      -520.0831 
  24   2.0000     -19.105331      -519.8825 
  25   2.0000     -19.082451      -519.2599 
  26   2.0000     -10.229493      -278.3587 
  27   2.0000     -10.216676      -278.0099 
  28   2.0000     -10.176128      -276.9065 
  29   2.0000     -10.158477      -276.4262 
  30   2.0000      -1.090519       -29.6745 
  31   2.0000      -1.065165       -28.9846 
  32   2.0000      -1.057787       -28.7839 
  33   2.0000      -1.050058       -28.5735 
  34   2.0000      -1.044074       -28.4107 
  35   2.0000      -1.041426       -28.3386 
  36   2.0000      -1.040620       -28.3167 
  37   2.0000      -1.038559       -28.2606 
  38   2.0000      -1.036719       -28.2106 
  39   2.0000      -1.033278       -28.1169 
  40   2.0000      -1.031213       -28.0607 
  41   2.0000      -1.030016       -28.0282 
  42   2.0000      -1.027928       -27.9713 
  43   2.0000      -1.026214       -27.9247 
  44   2.0000      -1.023132       -27.8408 
  45   2.0000      -1.019575       -27.7440 
  46   2.0000      -1.011793       -27.5323 
  47   2.0000      -1.011618       -27.5275 
  48   2.0000      -1.010502       -27.4972 
  49   2.0000      -1.009926       -27.4815 
  50   2.0000      -1.009084       -27.4586 
  51   2.0000      -1.008646       -27.4467 
  52   2.0000      -1.003250       -27.2998 
  53   2.0000      -0.996204       -27.1081 
  54   2.0000      -0.977344       -26.5949 
  55   2.0000      -0.951657       -25.8959 
  56   2.0000      -0.800840       -21.7920 
  57   2.0000      -0.719558       -19.5802 
  58   2.0000      -0.645466       -17.5640 
  59   2.0000      -0.593906       -16.1610 
  60   2.0000      -0.582422       -15.8485 
  61   2.0000      -0.577570       -15.7165 
  62   2.0000      -0.571413       -15.5489 
  63   2.0000      -0.569228       -15.4895 
  64   2.0000      -0.565088       -15.3768 
  65   2.0000      -0.556963       -15.1557 
  66   2.0000      -0.552685       -15.0393 
  67   2.0000      -0.549704       -14.9582 
  68   2.0000      -0.549202       -14.9445 
  69   2.0000      -0.542440       -14.7605 
  70   2.0000      -0.541640       -14.7388 
  71   2.0000      -0.539618       -14.6838 
  72   2.0000      -0.536964       -14.6115 
  73   2.0000      -0.535375       -14.5683 
  74   2.0000      -0.531524       -14.4635 
  75   2.0000      -0.530785       -14.4434 
  76   2.0000      -0.521698       -14.1961 
  77   2.0000      -0.521365       -14.1871 
  78   2.0000      -0.521286       -14.1849 
  79   2.0000      -0.514100       -13.9894 
  80   2.0000      -0.513427       -13.9711 
  81   2.0000      -0.511856       -13.9283 
  82   2.0000      -0.508032       -13.8243 
  83   2.0000      -0.505232       -13.7481 
  84   2.0000      -0.492980       -13.4147 
  85   2.0000      -0.489070       -13.3083 
  86   2.0000      -0.481790       -13.1102 
  87   2.0000      -0.471442       -12.8286 
  88   2.0000      -0.470107       -12.7923 
  89   2.0000      -0.458367       -12.4728 
  90   2.0000      -0.453526       -12.3411 
  91   2.0000      -0.451015       -12.2727 
  92   2.0000      -0.447715       -12.1829 
  93   2.0000      -0.440780       -11.9942 
  94   2.0000      -0.437675       -11.9098 
  95   2.0000      -0.433905       -11.8072 
  96   2.0000      -0.431662       -11.7461 
  97   2.0000      -0.427505       -11.6330 
  98   2.0000      -0.425885       -11.5889 
  99   2.0000      -0.422124       -11.4866 
 100   2.0000      -0.420854       -11.4520 
 101   2.0000      -0.419464       -11.4142 
 102   2.0000      -0.418203       -11.3799 
 103   2.0000      -0.417256       -11.3541 
 104   2.0000      -0.413156       -11.2425 
 105   2.0000      -0.410938       -11.1822 
 106   2.0000      -0.407259       -11.0821 
 107   2.0000      -0.404937       -11.0189 
 108   2.0000      -0.401614       -10.9285 
 109   2.0000      -0.400374       -10.8947 
 110   2.0000      -0.397986       -10.8298 
 111   2.0000      -0.386114       -10.5067 
 112   2.0000      -0.383183       -10.4269 
 113   2.0000      -0.382645       -10.4123 
 114   2.0000      -0.375650       -10.2219 
 115   2.0000      -0.373204       -10.1554 
 116   2.0000      -0.372210       -10.1283 
 117   2.0000      -0.363142        -9.8816 
 118   2.0000      -0.360023        -9.7967 
 119   2.0000      -0.358600        -9.7580 
 120   2.0000      -0.354786        -9.6542 
 121   2.0000      -0.352027        -9.5791 
 122   2.0000      -0.349490        -9.5101 
 123   2.0000      -0.347600        -9.4587 
 124   2.0000      -0.346535        -9.4297 
 125   2.0000      -0.345533        -9.4024 
 126   2.0000      -0.345210        -9.3936 
 127   2.0000      -0.343862        -9.3569 
 128   2.0000      -0.338147        -9.2014 
 129   2.0000      -0.334501        -9.1022 
 130   2.0000      -0.333164        -9.0659 
 131   2.0000      -0.332298        -9.0423 
 132   2.0000      -0.331673        -9.0253 
 133   2.0000      -0.327797        -8.9198 
 134   2.0000      -0.324422        -8.8280 
 135   2.0000      -0.322727        -8.7819 
 136   2.0000      -0.319353        -8.6900 
 137   2.0000      -0.314772        -8.5654 
 138   2.0000      -0.313718        -8.5367 
 139   2.0000      -0.308177        -8.3859 
 140   2.0000      -0.307226        -8.3600 
 141   2.0000      -0.294709        -8.0194 
 142   2.0000      -0.291129        -7.9220 
 143   2.0000      -0.283225        -7.7069 
 144   2.0000      -0.273570        -7.4442 
 145   0.0000      -0.043903        -1.1947 
 146   0.0000      -0.027793        -0.7563 
 147   0.0000      -0.016728        -0.4552 
 148   0.0000      -0.011702        -0.3184 
 149   0.0000      -0.004934        -0.1343 
 150   0.0000       0.001475         0.0401 
 151   0.0000       0.006921         0.1883 
 152   0.0000       0.013376         0.3640 
 153   0.0000       0.020072         0.5462 
 154   0.0000       0.020932         0.5696 
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 1495   0.0000       4.151787       112.9759 
 1496   0.0000       4.161175       113.2313 
 1497   0.0000       4.162128       113.2573 
 1498   0.0000       4.163901       113.3055 
 1499   0.0000       4.167145       113.3938 
 1500   0.0000       4.171990       113.5256 
 1501   0.0000       4.173009       113.5533 
 1502   0.0000       4.176775       113.6558 
 1503   0.0000       4.179933       113.7418 
 1504   0.0000       4.184731       113.8723 
 1505   0.0000       4.185190       113.8848 
 1506   0.0000       4.193671       114.1156 
 1507   0.0000       4.195669       114.1700 
 1508   0.0000       4.196656       114.1968 
 1509   0.0000       4.199818       114.2829 
 1510   0.0000       4.203514       114.3834 
 1511   0.0000       4.208654       114.5233 
 1512   0.0000       4.211048       114.5884 
 1513   0.0000       4.216899       114.7477 
 1514   0.0000       4.220619       114.8489 
 1515   0.0000       4.226620       115.0122 
 1516   0.0000       4.227309       115.0309 
 1517   0.0000       4.233219       115.1918 
 1518   0.0000       4.236991       115.2944 
 1519   0.0000       4.241506       115.4172 
 1520   0.0000       4.242538       115.4453 
 1521   0.0000       4.244546       115.5000 
 1522   0.0000       4.248094       115.5965 
 1523   0.0000       4.249538       115.6358 
 1524   0.0000       4.252889       115.7270 
 1525   0.0000       4.255609       115.8010 
 1526   0.0000       4.263547       116.0170 
 1527   0.0000       4.267947       116.1367 
 1528   0.0000       4.274030       116.3023 
 1529   0.0000       4.277065       116.3848 
 1530   0.0000       4.279885       116.4616 
 1531   0.0000       4.283816       116.5686 
 1532   0.0000       4.285669       116.6190 
 1533   0.0000       4.286590       116.6440 
 1534   0.0000       4.291462       116.7766 
 1535   0.0000       4.298020       116.9551 
 1536   0.0000       4.302807       117.0853 
 1537   0.0000       4.305599       117.1613 
 1538   0.0000       4.308771       117.2476 
 1539   0.0000       4.312060       117.3371 
 1540   0.0000       4.314331       117.3989 
 1541   0.0000       4.317629       117.4887 
 1542   0.0000       4.321443       117.5924 
 1543   0.0000       4.322271       117.6150 
 1544   0.0000       4.324493       117.6754 
 1545   0.0000       4.330535       117.8399 
 1546   0.0000       4.336490       118.0019 
 1547   0.0000       4.338437       118.0549 
 1548   0.0000       4.345356       118.2432 
 1549   0.0000       4.346565       118.2760 
 1550   0.0000       4.348298       118.3232 
 1551   0.0000       4.356074       118.5348 
 1552   0.0000       4.362961       118.7222 
 1553   0.0000       4.366368       118.8149 
 1554   0.0000       4.370696       118.9327 
 1555   0.0000       4.385202       119.3274 
 1556   0.0000       4.388809       119.4256 
 1557   0.0000       4.392856       119.5357 
 1558   0.0000       4.396181       119.6262 
 1559   0.0000       4.405116       119.8693 
 1560   0.0000       4.408220       119.9538 
 1561   0.0000       4.411388       120.0400 
 1562   0.0000       4.415248       120.1450 
 1563   0.0000       4.424046       120.3844 
 1564   0.0000       4.426241       120.4441 
 1565   0.0000       4.434698       120.6743 
 1566   0.0000       4.440320       120.8272 
 1567   0.0000       4.442228       120.8792 
 1568   0.0000       4.448693       121.0551 
 1569   0.0000       4.452866       121.1686 
 1570   0.0000       4.460461       121.3753 
 1571   0.0000       4.469457       121.6201 
 1572   0.0000       4.475461       121.7835 
 1573   0.0000       4.479224       121.8859 
 1574   0.0000       4.490751       122.1995 
 1575   0.0000       4.494861       122.3114 
 1576   0.0000       4.498498       122.4103 
 1577   0.0000       4.507753       122.6622 
 1578   0.0000       4.511021       122.7511 
 1579   0.0000       4.512980       122.8044 
 1580   0.0000       4.525687       123.1502 
 1581   0.0000       4.530061       123.2692 
 1582   0.0000       4.540863       123.5632 
 1583   0.0000       4.543405       123.6323 
 1584   0.0000       4.554066       123.9224 
 1585   0.0000       4.559518       124.0708 
 1586   0.0000       4.569204       124.3344 
 1587   0.0000       4.573766       124.4585 
 1588   0.0000       4.580324       124.6369 
 1589   0.0000       4.581838       124.6782 
 1590   0.0000       4.588739       124.8659 
 1591   0.0000       4.589408       124.8841 
 1592   0.0000       4.595227       125.0425 
 1593   0.0000       4.598040       125.1190 
 1594   0.0000       4.616259       125.6148 
 1595   0.0000       4.625310       125.8611 
 1596   0.0000       4.629401       125.9724 
 1597   0.0000       4.632854       126.0664 
 1598   0.0000       4.637017       126.1796 
 1599   0.0000       4.638214       126.2122 
 1600   0.0000       4.651728       126.5800 
 1601   0.0000       4.665503       126.9548 
 1602   0.0000       4.666325       126.9772 
 1603   0.0000       4.672806       127.1535 
 1604   0.0000       4.676344       127.2498 
 1605   0.0000       4.679500       127.3357 
 1606   0.0000       4.682533       127.4182 
 1607   0.0000       4.687127       127.5432 
 1608   0.0000       4.688104       127.5698 
 1609   0.0000       4.694671       127.7485 
 1610   0.0000       4.696100       127.7874 
 1611   0.0000       4.702837       127.9707 
 1612   0.0000       4.703743       127.9954 
 1613   0.0000       4.710918       128.1906 
 1614   0.0000       4.713084       128.2495 
 1615   0.0000       4.713694       128.2661 
 1616   0.0000       4.717069       128.3580 
 1617   0.0000       4.718344       128.3927 
 1618   0.0000       4.721146       128.4689 
 1619   0.0000       4.724002       128.5466 
 1620   0.0000       4.727061       128.6299 
 1621   0.0000       4.730201       128.7153 
 1622   0.0000       4.737130       128.9039 
 1623   0.0000       4.740799       129.0037 
 1624   0.0000       4.742235       129.0428 
 1625   0.0000       4.744273       129.0982 
 1626   0.0000       4.747110       129.1754 
 1627   0.0000       4.748522       129.2139 
 1628   0.0000       4.753574       129.3513 
 1629   0.0000       4.757707       129.4638 
 1630   0.0000       4.759246       129.5057 
 1631   0.0000       4.760995       129.5533 
 1632   0.0000       4.766015       129.6899 
 1633   0.0000       4.766783       129.7108 
 1634   0.0000       4.770946       129.8240 
 1635   0.0000       4.775072       129.9363 
 1636   0.0000       4.777751       130.0092 
 1637   0.0000       4.781116       130.1008 
 1638   0.0000       4.783619       130.1689 
 1639   0.0000       4.785173       130.2112 
 1640   0.0000       4.787304       130.2692 
 1641   0.0000       4.794824       130.4738 
 1642   0.0000       4.796167       130.5103 
 1643   0.0000       4.797574       130.5486 
 1644   0.0000       4.800759       130.6353 
 1645   0.0000       4.803237       130.7027 
 1646   0.0000       4.806150       130.7820 
 1647   0.0000       4.807915       130.8300 
 1648   0.0000       4.809446       130.8717 
 1649   0.0000       4.810943       130.9124 
 1650   0.0000       4.815751       131.0432 
 1651   0.0000       4.817667       131.0954 
 1652   0.0000       4.819926       131.1569 
 1653   0.0000       4.822554       131.2284 
 1654   0.0000       4.825275       131.3024 
 1655   0.0000       4.828436       131.3884 
 1656   0.0000       4.832759       131.5061 
 1657   0.0000       4.837940       131.6470 
 1658   0.0000       4.844163       131.8164 
 1659   0.0000       4.847120       131.8968 
 1660   0.0000       4.849215       131.9538 
 1661   0.0000       4.852219       132.0356 
 1662   0.0000       4.853611       132.0735 
 1663   0.0000       4.857687       132.1844 
 1664   0.0000       4.860970       132.2737 
 1665   0.0000       4.865801       132.4052 
 1666   0.0000       4.870108       132.5224 
 1667   0.0000       4.871799       132.5684 
 1668   0.0000       4.882413       132.8572 
 1669   0.0000       4.884326       132.9093 
 1670   0.0000       4.886845       132.9778 
 1671   0.0000       4.889593       133.0526 
 1672   0.0000       4.898988       133.3082 
 1673   0.0000       4.902943       133.4159 
 1674   0.0000       4.908041       133.5546 
 1675   0.0000       4.910307       133.6163 
 1676   0.0000       4.911308       133.6435 
 1677   0.0000       4.914748       133.7371 
 1678   0.0000       4.921360       133.9170 
 1679   0.0000       4.924333       133.9979 
 1680   0.0000       4.931430       134.1910 
 1681   0.0000       4.935198       134.2936 
 1682   0.0000       4.937561       134.3579 
 1683   0.0000       4.939514       134.4110 
 1684   0.0000       4.942228       134.4849 
 1685   0.0000       4.948749       134.6623 
 1686   0.0000       4.951629       134.7407 
 1687   0.0000       4.955570       134.8479 
 1688   0.0000       4.959703       134.9604 
 1689   0.0000       4.962256       135.0298 
 1690   0.0000       4.966725       135.1515 
 1691   0.0000       4.971840       135.2907 
 1692   0.0000       4.974684       135.3680 
 1693   0.0000       4.981480       135.5530 
 1694   0.0000       4.982069       135.5690 
 1695   0.0000       4.985837       135.6715 
 1696   0.0000       4.990476       135.7978 
 1697   0.0000       4.997542       135.9900 
 1698   0.0000       5.005641       136.2104 
 1699   0.0000       5.007300       136.2555 
 1700   0.0000       5.016473       136.5052 
 1701   0.0000       5.024474       136.7229 
 1702   0.0000       5.030610       136.8899 
 1703   0.0000       5.031437       136.9124 
 1704   0.0000       5.043269       137.2343 
 1705   0.0000       5.045206       137.2870 
 1706   0.0000       5.048903       137.3876 
 1707   0.0000       5.058697       137.6542 
 1708   0.0000       5.062420       137.7554 
 1709   0.0000       5.065507       137.8394 
 1710   0.0000       5.072967       138.0425 
 1711   0.0000       5.075524       138.1120 
 1712   0.0000       5.080354       138.2435 
 1713   0.0000       5.085776       138.3910 
 1714   0.0000       5.087383       138.4347 
 1715   0.0000       5.093039       138.5886 
 1716   0.0000       5.095333       138.6511 
 1717   0.0000       5.105536       138.9287 
 1718   0.0000       5.110150       139.0542 
 1719   0.0000       5.111685       139.0960 
 1720   0.0000       5.118059       139.2695 
 1721   0.0000       5.126850       139.5087 
 1722   0.0000       5.127985       139.5396 
 1723   0.0000       5.137373       139.7950 
 1724   0.0000       5.144416       139.9867 
 1725   0.0000       5.149798       140.1331 
 1726   0.0000       5.151856       140.1891 
 1727   0.0000       5.163350       140.5019 
 1728   0.0000       5.166059       140.5756 
 1729   0.0000       5.170699       140.7019 
 1730   0.0000       5.179352       140.9373 
 1731   0.0000       5.184192       141.0690 
 1732   0.0000       5.188997       141.1998 
 1733   0.0000       5.193215       141.3146 
 1734   0.0000       5.195532       141.3776 
 1735   0.0000       5.199112       141.4750 
 1736   0.0000       5.205045       141.6365 
 1737   0.0000       5.211668       141.8167 
 1738   0.0000       5.217382       141.9722 
 1739   0.0000       5.222055       142.0994 
 1740   0.0000       5.224995       142.1793 
 1741   0.0000       5.228630       142.2783 
 1742   0.0000       5.235245       142.4583 
 1743   0.0000       5.243742       142.6895 
 1744   0.0000       5.246581       142.7667 
 1745   0.0000       5.250494       142.8732 
 1746   0.0000       5.260077       143.1340 
 1747   0.0000       5.261102       143.1619 
 1748   0.0000       5.271658       143.4491 
 1749   0.0000       5.273112       143.4887 
 1750   0.0000       5.278041       143.6228 
 1751   0.0000       5.284158       143.7893 
 1752   0.0000       5.294459       144.0696 
 1753   0.0000       5.301535       144.2621 
 1754   0.0000       5.306256       144.3906 
 1755   0.0000       5.310283       144.5002 
 1756   0.0000       5.312183       144.5519 
 1757   0.0000       5.319077       144.7394 
 1758   0.0000       5.327420       144.9665 
 1759   0.0000       5.340700       145.3278 
 1760   0.0000       5.350677       145.5993 
 1761   0.0000       5.367887       146.0676 
 1762   0.0000       5.369593       146.1141 
 1763   0.0000       5.379784       146.3914 
 1764   0.0000       5.380401       146.4082 
 1765   0.0000       5.391510       146.7104 
 1766   0.0000       5.393697       146.7700 
 1767   0.0000       5.402628       147.0130 
 1768   0.0000       5.430751       147.7782 
 1769   0.0000       5.441323       148.0659 
 1770   0.0000       5.444064       148.1405 
 1771   0.0000       5.451235       148.3357 
 1772   0.0000       5.472342       148.9100 
 1773   0.0000       5.486657       149.2995 
 1774   0.0000       5.506510       149.8397 
 1775   0.0000       5.518277       150.1599 
 1776   0.0000       5.528075       150.4266 
 1777   0.0000       5.530186       150.4840 
 1778   0.0000       5.537706       150.6886 
 1779   0.0000       5.544112       150.8630 
 1780   0.0000       5.560305       151.3036 
 1781   0.0000       5.596739       152.2950 
 1782   0.0000       5.616543       152.8339 
 1783   0.0000       5.630203       153.2056 
 1784   0.0000       5.640571       153.4877 
 1785   0.0000       5.656308       153.9160 
 1786   0.0000       5.692103       154.8900 
 1787   0.0000       5.695549       154.9838 
 1788   0.0000       5.706597       155.2844 
 1789   0.0000       5.711957       155.4303 
 1790   0.0000       5.730564       155.9366 
 1791   0.0000       5.736927       156.1097 
 1792   0.0000       5.745554       156.3445 
 1793   0.0000       5.752333       156.5289 
 1794   0.0000       5.761376       156.7750 
 1795   0.0000       5.767351       156.9376 
 1796   0.0000       5.777255       157.2071 
 1797   0.0000       5.780757       157.3024 
 1798   0.0000       5.786256       157.4520 
 1799   0.0000       5.795667       157.7081 
 1800   0.0000       5.807675       158.0349 
 1801   0.0000       5.814115       158.2101 
 1802   0.0000       5.818138       158.3196 
 1803   0.0000       5.838068       158.8619 
 1804   0.0000       5.841356       158.9514 
 1805   0.0000       5.844832       159.0460 
 1806   0.0000       5.862006       159.5133 
 1807   0.0000       5.869106       159.7065 
 1808   0.0000       5.880429       160.0146 
 1809   0.0000       5.886590       160.1822 
 1810   0.0000       5.913383       160.9113 
 1811   0.0000       5.928807       161.3310 
 1812   0.0000       5.932776       161.4390 
 1813   0.0000       5.949645       161.8981 
 1814   0.0000       5.950907       161.9324 
 1815   0.0000       5.959093       162.1552 
 1816   0.0000       5.975234       162.5944 
 1817   0.0000       5.977061       162.6441 
 1818   0.0000       5.983170       162.8103 
 1819   0.0000       5.987557       162.9297 
 1820   0.0000       5.990466       163.0089 
 1821   0.0000       5.992547       163.0655 
 1822   0.0000       5.996565       163.1748 
 1823   0.0000       6.001530       163.3099 
 1824   0.0000       6.005887       163.4285 
 1825   0.0000       6.013265       163.6293 
 1826   0.0000       6.015798       163.6982 
 1827   0.0000       6.021304       163.8480 
 1828   0.0000       6.021545       163.8546 
 1829   0.0000       6.027210       164.0087 
 1830   0.0000       6.028838       164.0530 
 1831   0.0000       6.033739       164.1864 
 1832   0.0000       6.036150       164.2520 
 1833   0.0000       6.037044       164.2763 
 1834   0.0000       6.039295       164.3376 
 1835   0.0000       6.041633       164.4012 
 1836   0.0000       6.043004       164.4385 
 1837   0.0000       6.045806       164.5147 
 1838   0.0000       6.052506       164.6971 
 1839   0.0000       6.059008       164.8740 
 1840   0.0000       6.070097       165.1757 
 1841   0.0000       6.075514       165.3231 
 1842   0.0000       6.086466       165.6212 
 1843   0.0000       6.092225       165.7779 
 1844   0.0000       6.100009       165.9897 
 1845   0.0000       6.102740       166.0640 
 1846   0.0000       6.113806       166.3651 
 1847   0.0000       6.120783       166.5550 
 1848   0.0000       6.131270       166.8403 
 1849   0.0000       6.133216       166.8933 
 1850   0.0000       6.136927       166.9943 
 1851   0.0000       6.139752       167.0711 
 1852   0.0000       6.143266       167.1668 
 1853   0.0000       6.145519       167.2281 
 1854   0.0000       6.151351       167.3868 
 1855   0.0000       6.160797       167.6438 
 1856   0.0000       6.163066       167.7055 
 1857   0.0000       6.178289       168.1198 
 1858   0.0000       6.186977       168.3562 
 1859   0.0000       6.203448       168.8044 
 1860   0.0000       6.203614       168.8089 
 1861   0.0000       6.213235       169.0707 
 1862   0.0000       6.219618       169.2444 
 1863   0.0000       6.225701       169.4099 
 1864   0.0000       6.234129       169.6393 
 1865   0.0000       6.244961       169.9340 
 1866   0.0000       6.248202       170.0222 
 1867   0.0000       6.258481       170.3019 
 1868   0.0000       6.268515       170.5750 
 1869   0.0000       6.282145       170.9458 
 1870   0.0000       6.294732       171.2884 
 1871   0.0000       6.299262       171.4116 
 1872   0.0000       6.323568       172.0730 
 1873   0.0000       6.330826       172.2705 
 1874   0.0000       6.338997       172.4929 
 1875   0.0000       6.354025       172.9018 
 1876   0.0000       6.360173       173.0691 
 1877   0.0000       6.362452       173.1311 
 1878   0.0000       6.376947       173.5255 
 1879   0.0000       6.380887       173.6328 
 1880   0.0000       6.382723       173.6827 
 1881   0.0000       6.386766       173.7927 
 1882   0.0000       6.393136       173.9661 
 1883   0.0000       6.395987       174.0437 
 1884   0.0000       6.408096       174.3732 
 1885   0.0000       6.420651       174.7148 
 1886   0.0000       6.423239       174.7852 
 1887   0.0000       6.423878       174.8026 
 1888   0.0000       6.443713       175.3423 
 1889   0.0000       6.454973       175.6487 
 1890   0.0000       6.458696       175.7501 
 1891   0.0000       6.472276       176.1196 
 1892   0.0000       6.476221       176.2269 
 1893   0.0000       6.483533       176.4259 
 1894   0.0000       6.484263       176.4458 
 1895   0.0000       6.488118       176.5507 
 1896   0.0000       6.499693       176.8656 
 1897   0.0000       6.502982       176.9551 
 1898   0.0000       6.508831       177.1143 
 1899   0.0000       6.511796       177.1950 
 1900   0.0000       6.514971       177.2814 
 1901   0.0000       6.526977       177.6081 
 1902   0.0000       6.532648       177.7624 
 1903   0.0000       6.541492       178.0031 
 1904   0.0000       6.542720       178.0365 
 1905   0.0000       6.544106       178.0742 
 1906   0.0000       6.549798       178.2291 
 1907   0.0000       6.552108       178.2919 
 1908   0.0000       6.554821       178.3657 
 1909   0.0000       6.557312       178.4335 
 1910   0.0000       6.565431       178.6545 
 1911   0.0000       6.566052       178.6714 
 1912   0.0000       6.568011       178.7247 
 1913   0.0000       6.570530       178.7932 
 1914   0.0000       6.575016       178.9153 
 1915   0.0000       6.579774       179.0447 
 1916   0.0000       6.581478       179.0911 
 1917   0.0000       6.586055       179.2157 
 1918   0.0000       6.589038       179.2968 
 1919   0.0000       6.589823       179.3182 
 1920   0.0000       6.590126       179.3264 
 1921   0.0000       6.594323       179.4406 
 1922   0.0000       6.598287       179.5485 
 1923   0.0000       6.599995       179.5950 
 1924   0.0000       6.605364       179.7411 
 1925   0.0000       6.606172       179.7631 
 1926   0.0000       6.607682       179.8042 
 1927   0.0000       6.611030       179.8953 
 1928   0.0000       6.615009       180.0035 
 1929   0.0000       6.615404       180.0143 
 1930   0.0000       6.618767       180.1058 
 1931   0.0000       6.620381       180.1497 
 1932   0.0000       6.625994       180.3025 
 1933   0.0000       6.627859       180.3532 
 1934   0.0000       6.628359       180.3668 
 1935   0.0000       6.629835       180.4070 
 1936   0.0000       6.634302       180.5285 
 1937   0.0000       6.637872       180.6257 
 1938   0.0000       6.640574       180.6992 
 1939   0.0000       6.642137       180.7417 
 1940   0.0000       6.645714       180.8391 
 1941   0.0000       6.648201       180.9067 
 1942   0.0000       6.649572       180.9440 
 1943   0.0000       6.651695       181.0018 
 1944   0.0000       6.654587       181.0805 
 1945   0.0000       6.655225       181.0979 
 1946   0.0000       6.656674       181.1373 
 1947   0.0000       6.658064       181.1751 
 1948   0.0000       6.660310       181.2363 
 1949   0.0000       6.661484       181.2682 
 1950   0.0000       6.664106       181.3395 
 1951   0.0000       6.667304       181.4266 
 1952   0.0000       6.670903       181.5245 
 1953   0.0000       6.672208       181.5600 
 1954   0.0000       6.673041       181.5827 
 1955   0.0000       6.678283       181.7253 
 1956   0.0000       6.680136       181.7757 
 1957   0.0000       6.681938       181.8248 
 1958   0.0000       6.683478       181.8667 
 1959   0.0000       6.684960       181.9070 
 1960   0.0000       6.687859       181.9859 
 1961   0.0000       6.689993       182.0440 
 1962   0.0000       6.690912       182.0690 
 1963   0.0000       6.692670       182.1168 
 1964   0.0000       6.695551       182.1952 
 1965   0.0000       6.698404       182.2728 
 1966   0.0000       6.701933       182.3689 
 1967   0.0000       6.703734       182.4179 
 1968   0.0000       6.707519       182.5209 
 1969   0.0000       6.709164       182.5656 
 1970   0.0000       6.712815       182.6650 
 1971   0.0000       6.715765       182.7453 
 1972   0.0000       6.720315       182.8691 
 1973   0.0000       6.722692       182.9338 
 1974   0.0000       6.727097       183.0536 
 1975   0.0000       6.730595       183.1488 
 1976   0.0000       6.733742       183.2344 
 1977   0.0000       6.734922       183.2666 
 1978   0.0000       6.737451       183.3354 
 1979   0.0000       6.738880       183.3742 
 1980   0.0000       6.742759       183.4798 
 1981   0.0000       6.744514       183.5275 
 1982   0.0000       6.752033       183.7322 
 1983   0.0000       6.752470       183.7441 
 1984   0.0000       6.757440       183.8793 
 1985   0.0000       6.759963       183.9479 
 1986   0.0000       6.763651       184.0483 
 1987   0.0000       6.765866       184.1086 
 1988   0.0000       6.773054       184.3042 
 1989   0.0000       6.774283       184.3376 
 1990   0.0000       6.777501       184.4252 
 1991   0.0000       6.779237       184.4724 
 1992   0.0000       6.781646       184.5380 
 1993   0.0000       6.782277       184.5552 
 1994   0.0000       6.787466       184.6963 
 1995   0.0000       6.788686       184.7295 
 1996   0.0000       6.792024       184.8204 
 1997   0.0000       6.795458       184.9138 
 1998   0.0000       6.796289       184.9364 
 1999   0.0000       6.800763       185.0582 
 2000   0.0000       6.801967       185.0909 
 2001   0.0000       6.804916       185.1712 
 2002   0.0000       6.806398       185.2115 
 2003   0.0000       6.808981       185.2818 
 2004   0.0000       6.809845       185.3053 
 2005   0.0000       6.812515       185.3780 
 2006   0.0000       6.816705       185.4920 
 2007   0.0000       6.819226       185.5606 
 2008   0.0000       6.822003       185.6362 
 2009   0.0000       6.824219       185.6964 
 2010   0.0000       6.827578       185.7878 
 2011   0.0000       6.828043       185.8005 
 2012   0.0000       6.829471       185.8393 
 2013   0.0000       6.833083       185.9376 
 2014   0.0000       6.836308       186.0254 
 2015   0.0000       6.843079       186.2096 
 2016   0.0000       6.845832       186.2846 
 2017   0.0000       6.847396       186.3271 
 2018   0.0000       6.849855       186.3940 
 2019   0.0000       6.852129       186.4559 
 2020   0.0000       6.855043       186.5352 
 2021   0.0000       6.860819       186.6924 
 2022   0.0000       6.864046       186.7802 
 2023   0.0000       6.870175       186.9470 
 2024   0.0000       6.872521       187.0108 
 2025   0.0000       6.875975       187.1048 
 2026   0.0000       6.876827       187.1280 
 2027   0.0000       6.878724       187.1796 
 2028   0.0000       6.881186       187.2466 
 2029   0.0000       6.883310       187.3044 
 2030   0.0000       6.884734       187.3431 
 2031   0.0000       6.890919       187.5114 
 2032   0.0000       6.894693       187.6141 
 2033   0.0000       6.898267       187.7114 
 2034   0.0000       6.907435       187.9609 
 2035   0.0000       6.907827       187.9715 
 2036   0.0000       6.916399       188.2048 
 2037   0.0000       6.918219       188.2543 
 2038   0.0000       6.922309       188.3656 
 2039   0.0000       6.923232       188.3907 
 2040   0.0000       6.930003       188.5750 
 2041   0.0000       6.936258       188.7452 
 2042   0.0000       6.939062       188.8215 
 2043   0.0000       6.946447       189.0224 
 2044   0.0000       6.951575       189.1620 
 2045   0.0000       6.953749       189.2211 
 2046   0.0000       6.957085       189.3119 
 2047   0.0000       6.960337       189.4004 
 2048   0.0000       6.970499       189.6769 
 2049   0.0000       6.971501       189.7042 
 2050   0.0000       6.981075       189.9647 
 2051   0.0000       6.982648       190.0075 
 2052   0.0000       6.991242       190.2414 
 2053   0.0000       6.995990       190.3706 
 2054   0.0000       6.996668       190.3890 
 2055   0.0000       7.002385       190.5446 
 2056   0.0000       7.017738       190.9623 
 2057   0.0000       7.020317       191.0325 
 2058   0.0000       7.031606       191.3397 
 2059   0.0000       7.039195       191.5462 
 2060   0.0000       7.047772       191.7796 
 2061   0.0000       7.054650       191.9668 
 2062   0.0000       7.076022       192.5483 
 2063   0.0000       7.079088       192.6318 
 2064   0.0000       7.085532       192.8071 
 2065   0.0000       7.092603       192.9995 
 2066   0.0000       7.111335       193.5093 
 2067   0.0000       7.136059       194.1820 
 2068   0.0000       7.152738       194.6359 
 2069   0.0000       7.154488       194.6835 
 2070   0.0000       7.158917       194.8040 
 2071   0.0000       7.174933       195.2398 
 2072   0.0000       7.175969       195.2680 
 2073   0.0000       7.183411       195.4706 
 2074   0.0000       7.186420       195.5524 
 2075   0.0000       7.188011       195.5957 
 2076   0.0000       7.198089       195.8700 
 2077   0.0000       7.206247       196.0920 
 2078   0.0000       7.208301       196.1478 
 2079   0.0000       7.211649       196.2390 
 2080   0.0000       7.214489       196.3162 
 2081   0.0000       7.217646       196.4021 
 2082   0.0000       7.221890       196.5176 
 2083   0.0000       7.225674       196.6206 
 2084   0.0000       7.242369       197.0749 
 2085   0.0000       7.252995       197.3640 
 2086   0.0000       7.257328       197.4819 
 2087   0.0000       7.263752       197.6568 
 2088   0.0000       7.275527       197.9772 
 2089   0.0000       7.280380       198.1092 
 2090   0.0000       7.300151       198.6472 
 2091   0.0000       7.304485       198.7651 
 2092   0.0000       7.313779       199.0180 
 2093   0.0000       7.322910       199.2665 
 2094   0.0000       7.331567       199.5021 
 2095   0.0000       7.337786       199.6713 
 2096   0.0000       7.342254       199.7929 
 2097   0.0000       7.354572       200.1281 
 2098   0.0000       7.364517       200.3987 
 2099   0.0000       7.368417       200.5048 
 2100   0.0000       7.374235       200.6631 
 2101   0.0000       7.382597       200.8907 
 2102   0.0000       7.384305       200.9372 
 2103   0.0000       7.387574       201.0261 
 2104   0.0000       7.392146       201.1505 
 2105   0.0000       7.403768       201.4668 
 2106   0.0000       7.407629       201.5718 
 2107   0.0000       7.409997       201.6363 
 2108   0.0000       7.411867       201.6872 
 2109   0.0000       7.423945       202.0158 
 2110   0.0000       7.432327       202.2439 
 2111   0.0000       7.435901       202.3411 
 2112   0.0000       7.438506       202.4120 
 2113   0.0000       7.441128       202.4834 
 2114   0.0000       7.442847       202.5302 
 2115   0.0000       7.450178       202.7297 
 2116   0.0000       7.452896       202.8036 
 2117   0.0000       7.459899       202.9942 
 2118   0.0000       7.463212       203.0843 
 2119   0.0000       7.482723       203.6152 
 2120   0.0000       7.487904       203.7562 
 2121   0.0000       7.502134       204.1434 
 2122   0.0000       7.511816       204.4069 
 2123   0.0000       7.520225       204.6357 
 2124   0.0000       7.528950       204.8732 
 2125   0.0000       7.533613       205.0000 
 2126   0.0000       7.548696       205.4105 
 2127   0.0000       7.555034       205.5829 
 2128   0.0000       7.556150       205.6133 
 2129   0.0000       7.577781       206.2019 
 2130   0.0000       7.583054       206.3454 
 2131   0.0000       7.609206       207.0570 
 2132   0.0000       7.637350       207.8229 
 2133   0.0000       7.644513       208.0178 
 2134   0.0000       7.692149       209.3140 
 2135   0.0000       7.776610       211.6123 
 2136   0.0000       7.953271       216.4195 
 2137   0.0000       7.994380       217.5382 
 2138   0.0000       8.065550       219.4748 
 2139   0.0000       8.071764       219.6439 
 2140   0.0000       8.098041       220.3589 
 2141   0.0000       8.156172       221.9407 
 2142   0.0000       8.170312       222.3255 
 2143   0.0000       8.186672       222.7707 
 2144   0.0000       8.212746       223.4802 
 2145   0.0000       8.213371       223.4972 
 2146   0.0000       8.219574       223.6660 
 2147   0.0000       8.223764       223.7800 
 2148   0.0000       8.235859       224.1091 
 2149   0.0000       8.239508       224.2084 
 2150   0.0000       8.242305       224.2845 
 2151   0.0000       8.243771       224.3244 
 2152   0.0000       8.254419       224.6141 
 2153   0.0000       8.277886       225.2527 
 2154   0.0000       8.303053       225.9376 
 2155   0.0000       8.309801       226.1212 
 2156   0.0000       8.327698       226.6082 
 2157   0.0000       8.351954       227.2682 
 2158   0.0000       8.356318       227.3870 
 2159   0.0000       8.358070       227.4347 
 2160   0.0000       8.410674       228.8661 
 2161   0.0000       8.608978       234.2622 
 2162   0.0000      12.906097       351.1928 
 2163   0.0000      13.063361       355.4721 
 2164   0.0000      13.081374       355.9623 
 2165   0.0000      13.146581       357.7367 
 2166   0.0000      13.263320       360.9133 
 2167   0.0000      13.335416       362.8751 
 2168   0.0000      13.388098       364.3087 
 2169   0.0000      13.553889       368.8201 
 2170   0.0000      13.617051       370.5388 
 2171   0.0000      13.648046       371.3822 
 2172   0.0000      13.699462       372.7813 
 2173   0.0000      13.708878       373.0375 
 2174   0.0000      13.745749       374.0409 
 2175   0.0000      13.777098       374.8939 
 2176   0.0000      13.858649       377.1130 
 2177   0.0000      13.984559       380.5392 
 2178   0.0000      14.026508       381.6807 
 2179   0.0000      14.128831       384.4650 
 2180   0.0000      14.196069       386.2947 
 2181   0.0000      14.245425       387.6377 
 2182   0.0000      14.446130       393.0992 
 2183   0.0000      14.732192       400.8833 
 2184   0.0000      14.795846       402.6155 
 2185   0.0000      14.942281       406.6001 
 2186   0.0000      14.976777       407.5388 
 2187   0.0000      15.199046       413.5871 
 2188   0.0000      15.856788       431.4851 
 2189   0.0000      16.283229       443.0892 
 2190   0.0000      16.534326       449.9219 
 2191   0.0000      17.012510       462.9339 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.285922
   1 H :    0.174088
   2 H :    0.172581
   3 C :   -0.300059
   4 H :    0.237027
   5 H :    0.176058
   6 C :   -0.092426
   7 H :    0.122828
   8 H :    0.076837
   9 C :   -0.273232
  10 H :    0.165530
  11 H :    0.233030
  12 O :   -0.424040
  13 H :    0.218791
  14 O :   -0.607115
  15 H :    0.311726
  16 O :   -0.557979
  17 H :    0.301758
  18 H :    0.235569
  19 O :   -0.535022
  20 H :    0.228496
  21 H :    0.292951
  22 O :   -0.450607
  23 H :    0.162755
  24 H :    0.273463
  25 O :   -0.498223
  26 H :    0.244764
  27 H :    0.269706
  28 O :   -0.477169
  29 H :    0.206347
  30 H :    0.271656
  31 O :   -0.546814
  32 H :    0.271903
  33 H :    0.304599
  34 O :   -0.522542
  35 H :    0.279680
  36 H :    0.236044
  37 O :   -0.560345
  38 H :    0.237427
  39 H :    0.318865
  40 O :   -0.564452
  41 H :    0.299579
  42 H :    0.262374
  43 O :   -0.569007
  44 H :    0.304492
  45 H :    0.254892
  46 O :   -0.583357
  47 H :    0.306723
  48 H :    0.322918
  49 O :   -0.527411
  50 H :    0.264077
  51 H :    0.262362
  52 O :   -0.529414
  53 H :    0.264633
  54 H :    0.271751
  55 O :   -0.445314
  56 H :    0.272549
  57 H :    0.243422
  58 O :   -0.527137
  59 H :    0.293324
  60 H :    0.254765
  61 O :   -0.544184
  62 H :    0.258487
  63 H :    0.328975
  64 O :   -0.555991
  65 H :    0.271020
  66 H :    0.272555
  67 O :   -0.604349
  68 H :    0.274883
  69 H :    0.307751
  70 O :   -0.514653
  71 H :    0.283740
  72 H :    0.216746
  73 O :   -0.638085
  74 H :    0.361968
  75 H :    0.266026
  76 O :   -0.498059
  77 H :    0.192109
  78 H :    0.310332
  79 O :   -0.692342
  80 H :    0.349486
  81 H :    0.338252
  82 O :   -0.501047
  83 H :    0.252145
  84 H :    0.246195
  85 O :   -0.564303
  86 H :    0.297643
  87 H :    0.259943
  88 Q :    0.664500
  89 Q :    0.664500
  90 Q :   -1.329000
  91 Q :    0.664500
  92 Q :    0.664500
  93 Q :   -1.329000
  94 Q :    0.664500
  95 Q :    0.664500
  96 Q :   -1.329000
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 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
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.613091
   1 H :    0.165893
   2 H :    0.157641
   3 C :   -0.471188
   4 H :    0.123568
   5 H :    0.184800
   6 C :   -0.398701
   7 H :    0.168901
   8 H :    0.188664
   9 C :   -0.504133
  10 H :    0.172568
  11 H :    0.133421
  12 O :    0.310970
  13 H :   -0.075625
  14 O :    0.280317
  15 H :   -0.016141
  16 O :    0.246970
  17 H :   -0.070203
  18 H :   -0.150344
  19 O :    0.221307
  20 H :   -0.063412
  21 H :   -0.154350
  22 O :    0.314470
  23 H :   -0.165093
  24 H :   -0.167264
  25 O :    0.308039
  26 H :   -0.225091
  27 H :   -0.111260
  28 O :    0.210311
  29 H :   -0.083960
  30 H :   -0.105834
  31 O :    0.209662
  32 H :   -0.066692
  33 H :   -0.047993
  34 O :    0.236248
  35 H :   -0.149218
  36 H :   -0.175807
  37 O :    0.232128
  38 H :   -0.138331
  39 H :   -0.060912
  40 O :    0.162286
  41 H :   -0.154398
  42 H :   -0.040884
  43 O :    0.208256
  44 H :   -0.111744
  45 H :   -0.149187
  46 O :    0.257706
  47 H :   -0.079699
  48 H :   -0.057076
  49 O :    0.231405
  50 H :   -0.125511
  51 H :   -0.118113
  52 O :    0.252670
  53 H :   -0.110539
  54 H :   -0.135933
  55 O :    0.329005
  56 H :   -0.089252
  57 H :   -0.072614
  58 O :    0.215137
  59 H :   -0.098303
  60 H :   -0.087949
  61 O :    0.254951
  62 H :   -0.066305
  63 H :   -0.072036
  64 O :    0.246059
  65 H :   -0.156102
  66 H :   -0.107074
  67 O :    0.151285
  68 H :   -0.117019
  69 H :   -0.176717
  70 O :    0.294040
  71 H :   -0.101036
  72 H :   -0.148088
  73 O :    0.109932
  74 H :    0.002898
  75 H :   -0.150827
  76 O :    0.263498
  77 H :   -0.128583
  78 H :   -0.067762
  79 O :    0.115038
  80 H :   -0.114082
  81 H :   -0.047071
  82 O :    0.205574
  83 H :   -0.110732
  84 H :   -0.100944
  85 O :    0.195096
  86 H :   -0.142491
  87 H :   -0.107998
  88 Q :    0.664500
  89 Q :    0.664500
  90 Q :   -1.329000
  91 Q :    0.664500
  92 Q :    0.664500
  93 Q :   -1.329000
  94 Q :    0.664500
  95 Q :    0.664500
  96 Q :   -1.329000
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 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
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.584974  s :     2.584974
      pz      :     0.879427  p :     2.519431
      px      :     0.872798
      py      :     0.767206
      dz2     :     0.212953  d :     1.030518
      dxz     :     0.175381
      dyz     :     0.251306
      dx2y2   :     0.135251
      dxy     :     0.255626
      f0      :     0.065413  f :     0.478168
      f+1     :     0.043972
      f-1     :     0.112743
      f+2     :     0.068068
      f-2     :     0.071968
      f+3     :     0.047794
      f-3     :     0.068210
  1 H s       :     0.667530  s :     0.667530
      pz      :     0.046479  p :     0.140645
      px      :     0.054826
      py      :     0.039340
      dz2     :     0.004975  d :     0.025932
      dxz     :     0.005547
      dyz     :     0.004621
      dx2y2   :     0.005209
      dxy     :     0.005579
  2 H s       :     0.677363  s :     0.677363
      pz      :     0.039570  p :     0.139320
      px      :     0.058890
      py      :     0.040861
      dz2     :     0.002696  d :     0.025677
      dxz     :     0.006856
      dyz     :     0.002762
      dx2y2   :     0.005812
      dxy     :     0.007551
  3 C s       :     2.551383  s :     2.551383
      pz      :     0.874646  p :     2.616326
      px      :     0.866814
      py      :     0.874866
      dz2     :     0.163739  d :     0.927002
      dxz     :     0.223062
      dyz     :     0.201227
      dx2y2   :     0.162436
      dxy     :     0.176538
      f0      :     0.071795  f :     0.376477
      f+1     :     0.042197
      f-1     :     0.049039
      f+2     :     0.034732
      f-2     :     0.078678
      f+3     :     0.057804
      f-3     :     0.042233
  4 H s       :     0.660802  s :     0.660802
      pz      :     0.057511  p :     0.179164
      px      :     0.049567
      py      :     0.072086
      dz2     :     0.006582  d :     0.036467
      dxz     :     0.002763
      dyz     :     0.009717
      dx2y2   :     0.007631
      dxy     :     0.009774
  5 H s       :     0.637397  s :     0.637397
      pz      :     0.049740  p :     0.149604
      px      :     0.054114
      py      :     0.045750
      dz2     :     0.006015  d :     0.028199
      dxz     :     0.006199
      dyz     :     0.004044
      dx2y2   :     0.006029
      dxy     :     0.005912
  6 C s       :     2.569712  s :     2.569712
      pz      :     0.840538  p :     2.600806
      px      :     0.896768
      py      :     0.863500
      dz2     :     0.130825  d :     0.871586
      dxz     :     0.170626
      dyz     :     0.161350
      dx2y2   :     0.212491
      dxy     :     0.196294
      f0      :     0.041825  f :     0.356598
      f+1     :     0.043277
      f-1     :     0.026775
      f+2     :     0.040472
      f-2     :     0.067856
      f+3     :     0.081609
      f-3     :     0.054783
  7 H s       :     0.637756  s :     0.637756
      pz      :     0.054129  p :     0.162435
      px      :     0.049642
      py      :     0.058664
      dz2     :     0.007502  d :     0.030908
      dxz     :     0.004234
      dyz     :     0.007763
      dx2y2   :     0.004947
      dxy     :     0.006461
  8 H s       :     0.654440  s :     0.654440
      pz      :     0.061479  p :     0.132512
      px      :     0.033229
      py      :     0.037804
      dz2     :     0.008651  d :     0.024384
      dxz     :     0.006193
      dyz     :     0.007606
      dx2y2   :     0.000610
      dxy     :     0.001325
  9 C s       :     2.591546  s :     2.591546
      pz      :     0.807471  p :     2.512805
      px      :     0.886025
      py      :     0.819308
      dz2     :     0.202121  d :     0.949419
      dxz     :     0.176933
      dyz     :     0.184949
      dx2y2   :     0.138519
      dxy     :     0.246897
      f0      :     0.040989  f :     0.450363
      f+1     :     0.066951
      f-1     :     0.078310
      f+2     :     0.068951
      f-2     :     0.069227
      f+3     :     0.065018
      f-3     :     0.060918
 10 H s       :     0.661050  s :     0.661050
      pz      :     0.059632  p :     0.140507
      px      :     0.038436
      py      :     0.042439
      dz2     :     0.007803  d :     0.025875
      dxz     :     0.005761
      dyz     :     0.007213
      dx2y2   :     0.001644
      dxy     :     0.003454
 11 H s       :     0.689084  s :     0.689084
      pz      :     0.038920  p :     0.149509
      px      :     0.055297
      py      :     0.055292
      dz2     :     0.002717  d :     0.027986
      dxz     :     0.004972
      dyz     :     0.004921
      dx2y2   :     0.006993
      dxy     :     0.008383
 12 O s       :     3.120901  s :     3.120901
      pz      :     1.458818  p :     4.197377
      px      :     1.414302
      py      :     1.324257
      dz2     :     0.073948  d :     0.303725
      dxz     :     0.044629
      dyz     :     0.052648
      dx2y2   :     0.055670
      dxy     :     0.076830
      f0      :     0.007121  f :     0.067027
      f+1     :     0.009078
      f-1     :     0.010669
      f+2     :     0.011924
      f-2     :     0.009550
      f+3     :     0.008997
      f-3     :     0.009688
 13 H s       :     0.583081  s :     0.583081
      pz      :     0.102690  p :     0.386565
      px      :     0.145033
      py      :     0.138842
      dz2     :     0.010065  d :     0.105979
      dxz     :     0.015524
      dyz     :     0.019739
      dx2y2   :     0.033140
      dxy     :     0.027510
 14 O s       :     3.141555  s :     3.141555
      pz      :     1.313719  p :     4.209444
      px      :     1.496986
      py      :     1.398739
      dz2     :     0.062239  d :     0.299043
      dxz     :     0.046385
      dyz     :     0.067186
      dx2y2   :     0.057966
      dxy     :     0.065267
      f0      :     0.004548  f :     0.069641
      f+1     :     0.005059
      f-1     :     0.018468
      f+2     :     0.009769
      f-2     :     0.010519
      f+3     :     0.011737
      f-3     :     0.009542
 15 H s       :     0.555340  s :     0.555340
      pz      :     0.169672  p :     0.372745
      px      :     0.114817
      py      :     0.088257
      dz2     :     0.026541  d :     0.088055
      dxz     :     0.022970
      dyz     :     0.022877
      dx2y2   :     0.007021
      dxy     :     0.008645
 16 O s       :     3.196825  s :     3.196825
      pz      :     1.413656  p :     4.431895
      px      :     1.517291
      py      :     1.500948
      dz2     :     0.038546  d :     0.105413
      dxz     :     0.012038
      dyz     :     0.005600
      dx2y2   :     0.011247
      dxy     :     0.037982
      f0      :     0.005820  f :     0.018896
      f+1     :     0.003378
      f-1     :     0.002603
      f+2     :     0.000613
      f-2     :     0.000736
      f+3     :     0.003114
      f-3     :     0.002633
 17 H s       :     0.607938  s :     0.607938
      pz      :     0.184004  p :     0.369751
      px      :     0.099109
      py      :     0.086638
      dz2     :     0.034694  d :     0.092514
      dxz     :     0.027666
      dyz     :     0.025956
      dx2y2   :     0.001968
      dxy     :     0.002230
 18 H s       :     0.615871  s :     0.615871
      pz      :     0.087877  p :     0.432934
      px      :     0.145090
      py      :     0.199967
      dz2     :     0.011428  d :     0.101539
      dxz     :     0.010839
      dyz     :     0.017620
      dx2y2   :     0.035408
      dxy     :     0.026243
 19 O s       :     3.197003  s :     3.197003
      pz      :     1.534356  p :     4.438523
      px      :     1.369654
      py      :     1.534513
      dz2     :     0.014041  d :     0.121471
      dxz     :     0.022440
      dyz     :     0.022987
      dx2y2   :     0.012212
      dxy     :     0.049790
      f0      :     0.001946  f :     0.021696
      f+1     :     0.002553
      f-1     :     0.002510
      f+2     :     0.000489
      f-2     :     0.006328
      f+3     :     0.003027
      f-3     :     0.004844
 20 H s       :     0.616057  s :     0.616057
      pz      :     0.092804  p :     0.358464
      px      :     0.151640
      py      :     0.114020
      dz2     :     0.011006  d :     0.088890
      dxz     :     0.020024
      dyz     :     0.007453
      dx2y2   :     0.023468
      dxy     :     0.026940
 21 H s       :     0.601048  s :     0.601048
      pz      :     0.174399  p :     0.459201
      px      :     0.122228
      py      :     0.162573
      dz2     :     0.026685  d :     0.094101
      dxz     :     0.016041
      dyz     :     0.021152
      dx2y2   :     0.014501
      dxy     :     0.015723
 22 O s       :     3.156323  s :     3.156323
      pz      :     1.409858  p :     4.391495
      px      :     1.416493
      py      :     1.565144
      dz2     :     0.060223  d :     0.117216
      dxz     :     0.006901
      dyz     :     0.010829
      dx2y2   :     0.017024
      dxy     :     0.022240
      f0      :     0.006162  f :     0.020496
      f+1     :     0.004046
      f-1     :     0.002942
      f+2     :     0.000811
      f-2     :     0.000233
      f+3     :     0.001843
      f-3     :     0.004459
 23 H s       :     0.629068  s :     0.629068
      pz      :     0.102561  p :     0.423341
      px      :     0.189723
      py      :     0.131058
      dz2     :     0.009155  d :     0.112684
      dxz     :     0.031363
      dyz     :     0.004776
      dx2y2   :     0.033370
      dxy     :     0.034020
 24 H s       :     0.591517  s :     0.591517
      pz      :     0.270640  p :     0.475551
      px      :     0.089331
      py      :     0.115580
      dz2     :     0.036182  d :     0.100196
      dxz     :     0.026857
      dyz     :     0.031465
      dx2y2   :     0.002847
      dxy     :     0.002845
 25 O s       :     3.167751  s :     3.167751
      pz      :     1.469220  p :     4.412558
      px      :     1.480392
      py      :     1.462946
      dz2     :     0.005327  d :     0.092307
      dxz     :     0.023582
      dyz     :     0.021459
      dx2y2   :     0.028269
      dxy     :     0.013670
      f0      :     0.002670  f :     0.019345
      f+1     :     0.001520
      f-1     :     0.000580
      f+2     :     0.006393
      f-2     :     0.002140
      f+3     :     0.001782
      f-3     :     0.004259
 26 H s       :     0.615798  s :     0.615798
      pz      :     0.148245  p :     0.493198
      px      :     0.221924
      py      :     0.123028
      dz2     :     0.029049  d :     0.116095
      dxz     :     0.024481
      dyz     :     0.016052
      dx2y2   :     0.022631
      dxy     :     0.023882
 27 H s       :     0.615163  s :     0.615163
      pz      :     0.117591  p :     0.400278
      px      :     0.094783
      py      :     0.187904
      dz2     :     0.018233  d :     0.095819
      dxz     :     0.007754
      dyz     :     0.024890
      dx2y2   :     0.022243
      dxy     :     0.022700
 28 O s       :     3.210546  s :     3.210546
      pz      :     1.495035  p :     4.448753
      px      :     1.447143
      py      :     1.506575
      dz2     :     0.006546  d :     0.110607
      dxz     :     0.029578
      dyz     :     0.025834
      dx2y2   :     0.039146
      dxy     :     0.009504
      f0      :     0.002704  f :     0.019782
      f+1     :     0.000672
      f-1     :     0.001867
      f+2     :     0.007249
      f-2     :     0.001411
      f+3     :     0.003018
      f-3     :     0.002860
 29 H s       :     0.619824  s :     0.619824
      pz      :     0.124126  p :     0.369505
      px      :     0.087296
      py      :     0.158083
      dz2     :     0.022481  d :     0.094631
      dxz     :     0.010590
      dyz     :     0.025238
      dx2y2   :     0.019552
      dxy     :     0.016770
 30 H s       :     0.606249  s :     0.606249
      pz      :     0.115712  p :     0.405330
      px      :     0.191120
      py      :     0.098498
      dz2     :     0.016529  d :     0.094256
      dxz     :     0.024156
      dyz     :     0.007674
      dx2y2   :     0.021543
      dxy     :     0.024354
 31 O s       :     3.231145  s :     3.231145
      pz      :     1.638979  p :     4.457191
      px      :     1.439051
      py      :     1.379160
      dz2     :     0.008626  d :     0.082085
      dxz     :     0.018293
      dyz     :     0.010685
      dx2y2   :     0.031886
      dxy     :     0.012595
      f0      :     0.001503  f :     0.019917
      f+1     :     0.003099
      f-1     :     0.000575
      f+2     :     0.004084
      f-2     :     0.000895
      f+3     :     0.003493
      f-3     :     0.006268
 32 H s       :     0.615426  s :     0.615426
      pz      :     0.104505  p :     0.357434
      px      :     0.168292
      py      :     0.084637
      dz2     :     0.008411  d :     0.093832
      dxz     :     0.028029
      dyz     :     0.004640
      dx2y2   :     0.030173
      dxy     :     0.022578
 33 H s       :     0.612058  s :     0.612058
      pz      :     0.113231  p :     0.346241
      px      :     0.085728
      py      :     0.147282
      dz2     :     0.013532  d :     0.089694
      dxz     :     0.003720
      dyz     :     0.028276
      dx2y2   :     0.019804
      dxy     :     0.024362
 34 O s       :     3.178219  s :     3.178219
      pz      :     1.422998  p :     4.491405
      px      :     1.578623
      py      :     1.489784
      dz2     :     0.012951  d :     0.077045
      dxz     :     0.022792
      dyz     :     0.015319
      dx2y2   :     0.018900
      dxy     :     0.007083
      f0      :     0.002070  f :     0.017083
      f+1     :     0.003624
      f-1     :     0.001667
      f+2     :     0.004636
      f-2     :     0.001273
      f+3     :     0.000729
      f-3     :     0.003083
 35 H s       :     0.611546  s :     0.611546
      pz      :     0.176913  p :     0.438010
      px      :     0.161872
      py      :     0.099225
      dz2     :     0.030613  d :     0.099662
      dxz     :     0.025023
      dyz     :     0.022065
      dx2y2   :     0.011155
      dxy     :     0.010806
 36 H s       :     0.618162  s :     0.618162
      pz      :     0.110589  p :     0.448341
      px      :     0.116544
      py      :     0.221207
      dz2     :     0.017674  d :     0.109305
      dxz     :     0.006219
      dyz     :     0.027994
      dx2y2   :     0.025344
      dxy     :     0.032074
 37 O s       :     3.208388  s :     3.208388
      pz      :     1.645077  p :     4.475332
      px      :     1.323277
      py      :     1.506978
      dz2     :     0.009732  d :     0.066364
      dxz     :     0.010689
      dyz     :     0.003552
      dx2y2   :     0.015681
      dxy     :     0.026710
      f0      :     0.002075  f :     0.017788
      f+1     :     0.000259
      f-1     :     0.001058
      f+2     :     0.002614
      f-2     :     0.003329
      f+3     :     0.005167
      f-3     :     0.003286
 38 H s       :     0.629786  s :     0.629786
      pz      :     0.133012  p :     0.401650
      px      :     0.148856
      py      :     0.119782
      dz2     :     0.015397  d :     0.106895
      dxz     :     0.031489
      dyz     :     0.006107
      dx2y2   :     0.021750
      dxy     :     0.032151
 39 H s       :     0.608586  s :     0.608586
      pz      :     0.113207  p :     0.358584
      px      :     0.091707
      py      :     0.153670
      dz2     :     0.011552  d :     0.093742
      dxz     :     0.011465
      dyz     :     0.020909
      dx2y2   :     0.029216
      dxy     :     0.020600
 40 O s       :     3.229861  s :     3.229861
      pz      :     1.647854  p :     4.480307
      px      :     1.519062
      py      :     1.313391
      dz2     :     0.014624  d :     0.106502
      dxz     :     0.017980
      dyz     :     0.010801
      dx2y2   :     0.018160
      dxy     :     0.044937
      f0      :     0.002447  f :     0.021044
      f+1     :     0.001174
      f-1     :     0.001533
      f+2     :     0.001454
      f-2     :     0.004453
      f+3     :     0.005759
      f-3     :     0.004223
 41 H s       :     0.599294  s :     0.599294
      pz      :     0.126800  p :     0.456480
      px      :     0.211617
      py      :     0.118064
      dz2     :     0.016389  d :     0.098624
      dxz     :     0.021911
      dyz     :     0.012614
      dx2y2   :     0.027280
      dxy     :     0.020430
 42 H s       :     0.606209  s :     0.606209
      pz      :     0.101610  p :     0.344565
      px      :     0.108889
      py      :     0.134066
      dz2     :     0.008198  d :     0.090109
      dxz     :     0.004958
      dyz     :     0.025227
      dx2y2   :     0.022418
      dxy     :     0.029309
 43 O s       :     3.198478  s :     3.198478
      pz      :     1.617464  p :     4.512881
      px      :     1.438321
      py      :     1.457096
      dz2     :     0.004139  d :     0.063622
      dxz     :     0.010531
      dyz     :     0.008697
      dx2y2   :     0.033842
      dxy     :     0.006413
      f0      :     0.001800  f :     0.016763
      f+1     :     0.001346
      f-1     :     0.000817
      f+2     :     0.003639
      f-2     :     0.000082
      f+3     :     0.004572
      f-3     :     0.004508
 44 H s       :     0.621542  s :     0.621542
      pz      :     0.122387  p :     0.387093
      px      :     0.091322
      py      :     0.173385
      dz2     :     0.015551  d :     0.103109
      dxz     :     0.004244
      dyz     :     0.031598
      dx2y2   :     0.025376
      dxy     :     0.026340
 45 H s       :     0.622086  s :     0.622086
      pz      :     0.126147  p :     0.426249
      px      :     0.206952
      py      :     0.093150
      dz2     :     0.013310  d :     0.100852
      dxz     :     0.031955
      dyz     :     0.002953
      dx2y2   :     0.025070
      dxy     :     0.027565
 46 O s       :     3.205469  s :     3.205469
      pz      :     1.402612  p :     4.430837
      px      :     1.436674
      py      :     1.591552
      dz2     :     0.029192  d :     0.086482
      dxz     :     0.015293
      dyz     :     0.011547
      dx2y2   :     0.004203
      dxy     :     0.026246
      f0      :     0.005983  f :     0.019505
      f+1     :     0.004305
      f-1     :     0.002113
      f+2     :     0.000132
      f-2     :     0.002241
      f+3     :     0.001224
      f-3     :     0.003507
 47 H s       :     0.611422  s :     0.611422
      pz      :     0.084541  p :     0.369523
      px      :     0.149905
      py      :     0.135076
      dz2     :     0.009608  d :     0.098754
      dxz     :     0.019987
      dyz     :     0.008532
      dx2y2   :     0.033229
      dxy     :     0.027398
 48 H s       :     0.610010  s :     0.610010
      pz      :     0.168474  p :     0.353882
      px      :     0.085627
      py      :     0.099780
      dz2     :     0.034414  d :     0.093185
      dxz     :     0.025427
      dyz     :     0.028862
      dx2y2   :     0.002015
      dxy     :     0.002467
 49 O s       :     3.209626  s :     3.209626
      pz      :     1.422767  p :     4.461148
      px      :     1.521899
      py      :     1.516482
      dz2     :     0.003789  d :     0.078460
      dxz     :     0.025075
      dyz     :     0.023629
      dx2y2   :     0.008906
      dxy     :     0.017061
      f0      :     0.002751  f :     0.019361
      f+1     :     0.002328
      f-1     :     0.000286
      f+2     :     0.003756
      f-2     :     0.006172
      f+3     :     0.001320
      f-3     :     0.002749
 50 H s       :     0.609439  s :     0.609439
      pz      :     0.121367  p :     0.416988
      px      :     0.144493
      py      :     0.151128
      dz2     :     0.020437  d :     0.099084
      dxz     :     0.018613
      dyz     :     0.015560
      dx2y2   :     0.023525
      dxy     :     0.020950
 51 H s       :     0.623259  s :     0.623259
      pz      :     0.127286  p :     0.391528
      px      :     0.154298
      py      :     0.109943
      dz2     :     0.026388  d :     0.103326
      dxz     :     0.025343
      dyz     :     0.016360
      dx2y2   :     0.017701
      dxy     :     0.017534
 52 O s       :     3.202550  s :     3.202550
      pz      :     1.411986  p :     4.463398
      px      :     1.392683
      py      :     1.658728
      dz2     :     0.031951  d :     0.063027
      dxz     :     0.006453
      dyz     :     0.003288
      dx2y2   :     0.016209
      dxy     :     0.005126
      f0      :     0.006872  f :     0.018356
      f+1     :     0.004563
      f-1     :     0.001410
      f+2     :     0.000612
      f-2     :     0.000381
      f+3     :     0.002706
      f-3     :     0.001811
 53 H s       :     0.615388  s :     0.615388
      pz      :     0.191892  p :     0.397349
      px      :     0.089666
      py      :     0.115791
      dz2     :     0.034002  d :     0.097803
      dxz     :     0.027596
      dyz     :     0.033069
      dx2y2   :     0.001911
      dxy     :     0.001224
 54 H s       :     0.619583  s :     0.619583
      pz      :     0.103881  p :     0.407547
      px      :     0.176394
      py      :     0.127271
      dz2     :     0.008706  d :     0.108804
      dxz     :     0.034206
      dyz     :     0.001091
      dx2y2   :     0.027063
      dxy     :     0.037738
 55 O s       :     3.172688  s :     3.172688
      pz      :     1.462381  p :     4.353064
      px      :     1.513644
      py      :     1.377040
      dz2     :     0.048455  d :     0.120692
      dxz     :     0.018238
      dyz     :     0.007962
      dx2y2   :     0.032749
      dxy     :     0.013287
      f0      :     0.004654  f :     0.024551
      f+1     :     0.004380
      f-1     :     0.003107
      f+2     :     0.004379
      f-2     :     0.001191
      f+3     :     0.003450
      f-3     :     0.003389
 56 H s       :     0.605124  s :     0.605124
      pz      :     0.152217  p :     0.380002
      px      :     0.136797
      py      :     0.090988
      dz2     :     0.032378  d :     0.104125
      dxz     :     0.025856
      dyz     :     0.016552
      dx2y2   :     0.014879
      dxy     :     0.014460
 57 H s       :     0.607537  s :     0.607537
      pz      :     0.099666  p :     0.365441
      px      :     0.101813
      py      :     0.163961
      dz2     :     0.009028  d :     0.099636
      dxz     :     0.003641
      dyz     :     0.030544
      dx2y2   :     0.027705
      dxy     :     0.028718
 58 O s       :     3.217324  s :     3.217324
      pz      :     1.327174  p :     4.481333
      px      :     1.619470
      py      :     1.534689
      dz2     :     0.009758  d :     0.068801
      dxz     :     0.017930
      dyz     :     0.027345
      dx2y2   :     0.009465
      dxy     :     0.004303
      f0      :     0.001719  f :     0.017405
      f+1     :     0.002591
      f-1     :     0.004049
      f+2     :     0.003572
      f-2     :     0.004056
      f+3     :     0.000253
      f-3     :     0.001164
 59 H s       :     0.618404  s :     0.618404
      pz      :     0.127685  p :     0.379812
      px      :     0.132762
      py      :     0.119364
      dz2     :     0.026211  d :     0.100088
      dxz     :     0.024503
      dyz     :     0.025600
      dx2y2   :     0.012622
      dxy     :     0.011153
 60 H s       :     0.622103  s :     0.622103
      pz      :     0.108070  p :     0.368663
      px      :     0.109102
      py      :     0.151491
      dz2     :     0.022897  d :     0.097182
      dxz     :     0.016311
      dyz     :     0.023739
      dx2y2   :     0.016980
      dxy     :     0.017256
 61 O s       :     3.202240  s :     3.202240
      pz      :     1.483815  p :     4.429434
      px      :     1.500282
      py      :     1.445336
      dz2     :     0.017065  d :     0.092871
      dxz     :     0.026476
      dyz     :     0.024466
      dx2y2   :     0.007110
      dxy     :     0.017754
      f0      :     0.001841  f :     0.020504
      f+1     :     0.002848
      f-1     :     0.004771
      f+2     :     0.003868
      f-2     :     0.003544
      f+3     :     0.000480
      f-3     :     0.003152
 62 H s       :     0.614899  s :     0.614899
      pz      :     0.151125  p :     0.356016
      px      :     0.089955
      py      :     0.114936
      dz2     :     0.028812  d :     0.095390
      dxz     :     0.016865
      dyz     :     0.024990
      dx2y2   :     0.012027
      dxy     :     0.012697
 63 H s       :     0.609231  s :     0.609231
      pz      :     0.103514  p :     0.365141
      px      :     0.149408
      py      :     0.112220
      dz2     :     0.009965  d :     0.097664
      dxz     :     0.020217
      dyz     :     0.014565
      dx2y2   :     0.031374
      dxy     :     0.021544
 64 O s       :     3.183917  s :     3.183917
      pz      :     1.542255  p :     4.464381
      px      :     1.467178
      py      :     1.454948
      dz2     :     0.010108  d :     0.087816
      dxz     :     0.006964
      dyz     :     0.033392
      dx2y2   :     0.017303
      dxy     :     0.020049
      f0      :     0.001717  f :     0.017827
      f+1     :     0.001348
      f-1     :     0.003308
      f+2     :     0.004105
      f-2     :     0.003271
      f+3     :     0.000724
      f-3     :     0.003353
 65 H s       :     0.615295  s :     0.615295
      pz      :     0.114144  p :     0.440182
      px      :     0.201418
      py      :     0.124620
      dz2     :     0.010306  d :     0.100625
      dxz     :     0.025126
      dyz     :     0.010561
      dx2y2   :     0.031464
      dxy     :     0.023169
 66 H s       :     0.625744  s :     0.625744
      pz      :     0.153300  p :     0.379992
      px      :     0.094312
      py      :     0.132381
      dz2     :     0.028549  d :     0.101338
      dxz     :     0.016001
      dyz     :     0.025502
      dx2y2   :     0.016344
      dxy     :     0.014942
 67 O s       :     3.238069  s :     3.238069
      pz      :     1.599496  p :     4.507326
      px      :     1.393207
      py      :     1.514624
      dz2     :     0.013006  d :     0.085575
      dxz     :     0.016475
      dyz     :     0.008202
      dx2y2   :     0.020568
      dxy     :     0.027324
      f0      :     0.002024  f :     0.017745
      f+1     :     0.001150
      f-1     :     0.001064
      f+2     :     0.002280
      f-2     :     0.002171
      f+3     :     0.005117
      f-3     :     0.003939
 68 H s       :     0.614985  s :     0.614985
      pz      :     0.126003  p :     0.413148
      px      :     0.173880
      py      :     0.113265
      dz2     :     0.014930  d :     0.088886
      dxz     :     0.023415
      dyz     :     0.007659
      dx2y2   :     0.018951
      dxy     :     0.023930
 69 H s       :     0.596203  s :     0.596203
      pz      :     0.115678  p :     0.483188
      px      :     0.132336
      py      :     0.235174
      dz2     :     0.011659  d :     0.097325
      dxz     :     0.007700
      dyz     :     0.024766
      dx2y2   :     0.029349
      dxy     :     0.023851
 70 O s       :     3.184506  s :     3.184506
      pz      :     1.396181  p :     4.418829
      px      :     1.389261
      py      :     1.633387
      dz2     :     0.037145  d :     0.082192
      dxz     :     0.009790
      dyz     :     0.005649
      dx2y2   :     0.016906
      dxy     :     0.012702
      f0      :     0.009034  f :     0.020433
      f+1     :     0.004044
      f-1     :     0.000630
      f+2     :     0.000525
      f-2     :     0.000898
      f+3     :     0.002615
      f-3     :     0.002686
 71 H s       :     0.619954  s :     0.619954
      pz      :     0.088767  p :     0.379894
      px      :     0.172027
      py      :     0.119100
      dz2     :     0.010143  d :     0.101188
      dxz     :     0.027599
      dyz     :     0.001982
      dx2y2   :     0.027585
      dxy     :     0.033879
 72 H s       :     0.616416  s :     0.616416
      pz      :     0.215578  p :     0.428271
      px      :     0.093643
      py      :     0.119050
      dz2     :     0.034672  d :     0.103402
      dxz     :     0.030730
      dyz     :     0.037238
      dx2y2   :     0.000430
      dxy     :     0.000331
 73 O s       :     3.255621  s :     3.255621
      pz      :     1.326493  p :     4.557247
      px      :     1.596082
      py      :     1.634672
      dz2     :     0.013180  d :     0.059707
      dxz     :     0.020601
      dyz     :     0.016209
      dx2y2   :     0.004314
      dxy     :     0.005402
      f0      :     0.001987  f :     0.017493
      f+1     :     0.003172
      f-1     :     0.004309
      f+2     :     0.001051
      f-2     :     0.005515
      f+3     :     0.000336
      f-3     :     0.001122
 74 H s       :     0.591866  s :     0.591866
      pz      :     0.119599  p :     0.323445
      px      :     0.093264
      py      :     0.110582
      dz2     :     0.022110  d :     0.081791
      dxz     :     0.021927
      dyz     :     0.023682
      dx2y2   :     0.007548
      dxy     :     0.006524
 75 H s       :     0.623341  s :     0.623341
      pz      :     0.127874  p :     0.427808
      px      :     0.166689
      py      :     0.133244
      dz2     :     0.022236  d :     0.099678
      dxz     :     0.020725
      dyz     :     0.017544
      dx2y2   :     0.020920
      dxy     :     0.018253
 76 O s       :     3.188832  s :     3.188832
      pz      :     1.486498  p :     4.433866
      px      :     1.573249
      py      :     1.374118
      dz2     :     0.020875  d :     0.096120
      dxz     :     0.026161
      dyz     :     0.012898
      dx2y2   :     0.024299
      dxy     :     0.011887
      f0      :     0.001104  f :     0.017684
      f+1     :     0.003146
      f-1     :     0.003867
      f+2     :     0.002451
      f-2     :     0.001800
      f+3     :     0.001540
      f-3     :     0.003775
 77 H s       :     0.638067  s :     0.638067
      pz      :     0.164485  p :     0.387633
      px      :     0.132955
      py      :     0.090192
      dz2     :     0.033471  d :     0.102883
      dxz     :     0.026842
      dyz     :     0.019758
      dx2y2   :     0.013335
      dxy     :     0.009477
 78 H s       :     0.597951  s :     0.597951
      pz      :     0.084838  p :     0.377955
      px      :     0.101044
      py      :     0.192073
      dz2     :     0.007767  d :     0.091857
      dxz     :     0.001978
      dyz     :     0.026296
      dx2y2   :     0.026467
      dxy     :     0.029349
 79 O s       :     3.224916  s :     3.224916
      pz      :     1.577737  p :     4.578033
      px      :     1.452034
      py      :     1.548262
      dz2     :     0.002345  d :     0.068047
      dxz     :     0.016795
      dyz     :     0.014955
      dx2y2   :     0.024704
      dxy     :     0.009247
      f0      :     0.002198  f :     0.013966
      f+1     :     0.001142
      f-1     :     0.000970
      f+2     :     0.004050
      f-2     :     0.000748
      f+3     :     0.003230
      f-3     :     0.001629
 80 H s       :     0.604463  s :     0.604463
      pz      :     0.117890  p :     0.417405
      px      :     0.210536
      py      :     0.088979
      dz2     :     0.014361  d :     0.092214
      dxz     :     0.026856
      dyz     :     0.004717
      dx2y2   :     0.022805
      dxy     :     0.023476
 81 H s       :     0.607408  s :     0.607408
      pz      :     0.119537  p :     0.349991
      px      :     0.078311
      py      :     0.152144
      dz2     :     0.019672  d :     0.089672
      dxz     :     0.009017
      dyz     :     0.024578
      dx2y2   :     0.019998
      dxy     :     0.016407
 82 O s       :     3.219350  s :     3.219350
      pz      :     1.669787  p :     4.494645
      px      :     1.362742
      py      :     1.462116
      dz2     :     0.009195  d :     0.062641
      dxz     :     0.006795
      dyz     :     0.002221
      dx2y2   :     0.030097
      dxy     :     0.014333
      f0      :     0.001268  f :     0.017790
      f+1     :     0.001139
      f-1     :     0.002007
      f+2     :     0.001513
      f-2     :     0.000513
      f+3     :     0.006364
      f-3     :     0.004986
 83 H s       :     0.624380  s :     0.624380
      pz      :     0.120339  p :     0.388635
      px      :     0.166174
      py      :     0.102123
      dz2     :     0.012013  d :     0.097716
      dxz     :     0.031366
      dyz     :     0.003124
      dx2y2   :     0.021786
      dxy     :     0.029427
 84 H s       :     0.623585  s :     0.623585
      pz      :     0.113362  p :     0.377278
      px      :     0.088843
      py      :     0.175073
      dz2     :     0.008309  d :     0.100080
      dxz     :     0.004259
      dyz     :     0.031516
      dx2y2   :     0.031704
      dxy     :     0.024292
 85 O s       :     3.208023  s :     3.208023
      pz      :     1.546755  p :     4.512307
      px      :     1.464975
      py      :     1.500577
      dz2     :     0.013296  d :     0.067430
      dxz     :     0.003371
      dyz     :     0.019945
      dx2y2   :     0.014599
      dxy     :     0.016219
      f0      :     0.000252  f :     0.017144
      f+1     :     0.002641
      f-1     :     0.003813
      f+2     :     0.004098
      f-2     :     0.000868
      f+3     :     0.001637
      f-3     :     0.003835
 86 H s       :     0.625542  s :     0.625542
      pz      :     0.102491  p :     0.417192
      px      :     0.198158
      py      :     0.116543
      dz2     :     0.008277  d :     0.099757
      dxz     :     0.027238
      dyz     :     0.005610
      dx2y2   :     0.031422
      dxy     :     0.027210
 87 H s       :     0.628994  s :     0.628994
      pz      :     0.153646  p :     0.379034
      px      :     0.091526
      py      :     0.133862
      dz2     :     0.030284  d :     0.099970
      dxz     :     0.015991
      dyz     :     0.025249
      dx2y2   :     0.013852
      dxy     :     0.014595
 88 Q 
 89 Q 
 90 Q 
 91 Q 
 92 Q 
 93 Q 
 94 Q 
 95 Q 
 96 Q 
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 98 Q 
 99 Q 
100 Q 
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102 Q 
103 Q 
104 Q 
105 Q 
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 
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175 Q 
176 Q 
177 Q 
178 Q 
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180 Q 
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182 Q 
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255 Q 
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260 Q 
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264 Q 
265 Q 
266 Q 
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268 Q 
269 Q 
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272 Q 
273 Q 
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275 Q 
276 Q 
277 Q 
278 Q 
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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 
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300 Q 
301 Q 
302 Q 
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304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
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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 
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338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
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347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
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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 
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395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
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405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
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414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
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425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
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440 Q 
441 Q 
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443 Q 
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448 Q 
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457 Q 
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459 Q 
460 Q 
461 Q 
462 Q 
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464 Q 
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466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
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474 Q 
475 Q 
476 Q 
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478 Q 
479 Q 
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488 Q 
489 Q 
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500 Q 
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502 Q 
503 Q 
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507 Q 
508 Q 
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510 Q 
511 Q 
512 Q 
513 Q 
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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 
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593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 


                      *****************************
                      * 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      6.2859     6.0000    -0.2859     3.7605     3.7605    -0.0000
  1 H      0.8259     1.0000     0.1741     0.9929     0.9929    -0.0000
  2 H      0.8274     1.0000     0.1726     0.9767     0.9767    -0.0000
  3 C      6.3001     6.0000    -0.3001     3.4476     3.4476     0.0000
  4 H      0.7630     1.0000     0.2370     0.9437     0.9437     0.0000
  5 H      0.8239     1.0000     0.1761     0.9507     0.9507    -0.0000
  6 C      6.0924     6.0000    -0.0924     3.4722     3.4722     0.0000
  7 H      0.8772     1.0000     0.1228     1.0437     1.0437     0.0000
  8 H      0.9232     1.0000     0.0768     1.0409     1.0409    -0.0000
  9 C      6.2732     6.0000    -0.2732     3.7249     3.7249     0.0000
 10 H      0.8345     1.0000     0.1655     0.9948     0.9948     0.0000
 11 H      0.7670     1.0000     0.2330     0.9458     0.9458     0.0000
 12 O      8.4240     8.0000    -0.4240     1.8650     1.8650    -0.0000
 13 H      0.7812     1.0000     0.2188     0.9771     0.9771     0.0000
 14 O      8.6071     8.0000    -0.6071     1.9096     1.9096    -0.0000
 15 H      0.6883     1.0000     0.3117     0.9244     0.9244    -0.0000
 16 O      8.5580     8.0000    -0.5580     1.8505     1.8505     0.0000
 17 H      0.6982     1.0000     0.3018     0.9429     0.9429     0.0000
 18 H      0.7644     1.0000     0.2356     0.9808     0.9808    -0.0000
 19 O      8.5350     8.0000    -0.5350     1.8897     1.8897     0.0000
 20 H      0.7715     1.0000     0.2285     0.9946     0.9946     0.0000
 21 H      0.7070     1.0000     0.2930     0.9599     0.9599    -0.0000
 22 O      8.4506     8.0000    -0.4506     2.0742     2.0742    -0.0000
 23 H      0.8372     1.0000     0.1628     1.0565     1.0565    -0.0000
 24 H      0.7265     1.0000     0.2735     0.9605     0.9605    -0.0000
 25 O      8.4982     8.0000    -0.4982     1.8561     1.8561     0.0000
 26 H      0.7552     1.0000     0.2448     0.9626     0.9626     0.0000
 27 H      0.7303     1.0000     0.2697     0.9598     0.9598    -0.0000
 28 O      8.4772     8.0000    -0.4772     1.8837     1.8837    -0.0000
 29 H      0.7937     1.0000     0.2063     1.0136     1.0136    -0.0000
 30 H      0.7283     1.0000     0.2717     0.9821     0.9821     0.0000
 31 O      8.5468     8.0000    -0.5468     1.9369     1.9369    -0.0000
 32 H      0.7281     1.0000     0.2719     0.9598     0.9598     0.0000
 33 H      0.6954     1.0000     0.3046     0.9440     0.9440    -0.0000
 34 O      8.5225     8.0000    -0.5225     1.9791     1.9791    -0.0000
 35 H      0.7203     1.0000     0.2797     0.9752     0.9752    -0.0000
 36 H      0.7640     1.0000     0.2360     1.0502     1.0502    -0.0000
 37 O      8.5603     8.0000    -0.5603     1.9456     1.9456     0.0000
 38 H      0.7626     1.0000     0.2374     1.0005     1.0005     0.0000
 39 H      0.6811     1.0000     0.3189     0.9334     0.9334     0.0000
 40 O      8.5645     8.0000    -0.5645     1.9522     1.9522     0.0000
 41 H      0.7004     1.0000     0.2996     0.9648     0.9648     0.0000
 42 H      0.7376     1.0000     0.2624     0.9823     0.9823     0.0000
 43 O      8.5690     8.0000    -0.5690     1.8488     1.8488     0.0000
 44 H      0.6955     1.0000     0.3045     0.9371     0.9371    -0.0000
 45 H      0.7451     1.0000     0.2549     1.0207     1.0207    -0.0000
 46 O      8.5834     8.0000    -0.5834     1.9473     1.9473     0.0000
 47 H      0.6933     1.0000     0.3067     0.9387     0.9387     0.0000
 48 H      0.6771     1.0000     0.3229     0.9355     0.9355     0.0000
 49 O      8.5274     8.0000    -0.5274     1.9406     1.9406    -0.0000
 50 H      0.7359     1.0000     0.2641     0.9795     0.9795     0.0000
 51 H      0.7376     1.0000     0.2624     0.9421     0.9421    -0.0000
 52 O      8.5294     8.0000    -0.5294     1.9201     1.9201    -0.0000
 53 H      0.7354     1.0000     0.2646     0.9946     0.9946    -0.0000
 54 H      0.7282     1.0000     0.2718     0.9692     0.9692    -0.0000
 55 O      8.4453     8.0000    -0.4453     2.0064     2.0064     0.0000
 56 H      0.7275     1.0000     0.2725     0.9622     0.9622     0.0000
 57 H      0.7566     1.0000     0.2434     0.9793     0.9793    -0.0000
 58 O      8.5271     8.0000    -0.5271     1.9541     1.9541    -0.0000
 59 H      0.7067     1.0000     0.2933     0.9582     0.9582     0.0000
 60 H      0.7452     1.0000     0.2548     0.9792     0.9792    -0.0000
 61 O      8.5442     8.0000    -0.5442     1.9736     1.9736    -0.0000
 62 H      0.7415     1.0000     0.2585     0.9754     0.9754     0.0000
 63 H      0.6710     1.0000     0.3290     0.9107     0.9107    -0.0000
 64 O      8.5560     8.0000    -0.5560     1.8603     1.8603     0.0000
 65 H      0.7290     1.0000     0.2710     0.9983     0.9983     0.0000
 66 H      0.7274     1.0000     0.2726     0.9559     0.9559    -0.0000
 67 O      8.6043     8.0000    -0.6043     1.8163     1.8163    -0.0000
 68 H      0.7251     1.0000     0.2749     0.9572     0.9572    -0.0000
 69 H      0.6922     1.0000     0.3078     0.9208     0.9208     0.0000
 70 O      8.5147     8.0000    -0.5147     1.8686     1.8686    -0.0000
 71 H      0.7163     1.0000     0.2837     0.9517     0.9517    -0.0000
 72 H      0.7833     1.0000     0.2167     0.9554     0.9554     0.0000
 73 O      8.6381     8.0000    -0.6381     1.8010     1.8010    -0.0000
 74 H      0.6380     1.0000     0.3620     0.8943     0.8943     0.0000
 75 H      0.7340     1.0000     0.2660     0.9337     0.9337    -0.0000
 76 O      8.4981     8.0000    -0.4981     1.9490     1.9490     0.0000
 77 H      0.8079     1.0000     0.1921     1.0026     1.0026    -0.0000
 78 H      0.6897     1.0000     0.3103     0.9221     0.9221     0.0000
 79 O      8.6923     8.0000    -0.6923     1.8931     1.8931    -0.0000
 80 H      0.6505     1.0000     0.3495     0.9504     0.9504    -0.0000
 81 H      0.6617     1.0000     0.3383     0.9458     0.9458     0.0000
 82 O      8.5010     8.0000    -0.5010     1.9577     1.9577    -0.0000
 83 H      0.7479     1.0000     0.2521     1.0088     1.0088    -0.0000
 84 H      0.7538     1.0000     0.2462     0.9646     0.9646     0.0000
 85 O      8.5643     8.0000    -0.5643     1.8673     1.8673     0.0000
 86 H      0.7024     1.0000     0.2976     0.9299     0.9299     0.0000
 87 H      0.7401     1.0000     0.2599     1.0085     1.0085     0.0000
 88 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 89 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 90 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
 91 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 92 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 93 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
 94 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 95 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 96 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
 97 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 98 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 99 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
100 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
101 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
102 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
103 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
104 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
105 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
106 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
107 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
108 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
109 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
110 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
111 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
133 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
134 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
135 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
136 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
137 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
138 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
139 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
140 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
141 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
142 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
143 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
144 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
145 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
146 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
147 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
148 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
149 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
150 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
151 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
152 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
153 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
154 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
155 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
156 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
157 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
158 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
159 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
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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
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0347 B(  0-C ,  2-H ) :   1.0132 B(  0-C ,  3-C ) :   0.6617 
B(  0-C ,  6-C ) :   0.1584 B(  0-C , 14-O ) :   0.9370 B(  3-C ,  4-H ) :   1.0240 
B(  3-C ,  5-H ) :   1.0129 B(  3-C ,  6-C ) :   0.6672 B(  6-C ,  7-H ) :   1.0430 
B(  6-C ,  8-H ) :   1.0175 B(  6-C ,  9-C ) :   0.8002 B(  9-C , 10-H ) :   1.0231 
B(  9-C , 11-H ) :   0.9645 B(  9-C , 12-O ) :   0.8349 B( 12-O , 13-H ) :   0.9442 
B( 14-O , 15-H ) :   0.9227 B( 16-O , 17-H ) :   0.8697 B( 16-O , 18-H ) :   0.9101 
B( 19-O , 20-H ) :   0.9251 B( 19-O , 21-H ) :   0.8915 B( 22-O , 23-H ) :   1.0007 
B( 22-O , 24-H ) :   0.9358 B( 25-O , 26-H ) :   0.9033 B( 25-O , 27-H ) :   0.9243 
B( 28-O , 29-H ) :   0.9585 B( 28-O , 30-H ) :   0.9245 B( 31-O , 32-H ) :   0.9531 
B( 31-O , 33-H ) :   0.9339 B( 34-O , 35-H ) :   0.9293 B( 34-O , 36-H ) :   1.0005 
B( 37-O , 38-H ) :   0.9888 B( 37-O , 39-H ) :   0.9262 B( 40-O , 41-H ) :   0.9042 
B( 40-O , 42-H ) :   0.9731 B( 43-O , 44-H ) :   0.9262 B( 43-O , 45-H ) :   0.9405 
B( 46-O , 47-H ) :   0.9354 B( 46-O , 48-H ) :   0.9255 B( 49-O , 50-H ) :   0.9386 
B( 49-O , 51-H ) :   0.9336 B( 52-O , 53-H ) :   0.9316 B( 52-O , 54-H ) :   0.9606 
B( 55-O , 56-H ) :   0.9525 B( 55-O , 57-H ) :   0.9577 B( 58-O , 59-H ) :   0.9489 
B( 58-O , 60-H ) :   0.9669 B( 61-O , 62-H ) :   0.9625 B( 61-O , 63-H ) :   0.9093 
B( 64-O , 65-H ) :   0.9190 B( 64-O , 66-H ) :   0.9350 B( 67-O , 68-H ) :   0.9083 
B( 67-O , 69-H ) :   0.8549 B( 70-O , 71-H ) :   0.9302 B( 70-O , 72-H ) :   0.9114 
B( 73-O , 74-H ) :   0.8815 B( 73-O , 75-H ) :   0.8957 B( 76-O , 77-H ) :   0.9905 
B( 76-O , 78-H ) :   0.9088 B( 79-O , 80-H ) :   0.9031 B( 79-O , 81-H ) :   0.9284 
B( 82-O , 83-H ) :   0.9702 B( 82-O , 84-H ) :   0.9537 B( 85-O , 86-H ) :   0.8833 
B( 85-O , 87-H ) :   0.9851 

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

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

Total SCF time: 0 days 0 hours 7 min 0 sec 

Total time                  ....     420.803 sec
Sum of individual times     ....     408.278 sec  ( 97.0%)

Fock matrix formation       ....     361.665 sec  ( 85.9%)
  Split-RI-J                ....      30.273 sec  (  8.4% of F)
  Chain of spheres X        ....     302.920 sec  ( 83.8% of F)
  XC integration            ....      23.189 sec  (  6.4% of F)
    Basis function eval.    ....       4.218 sec  ( 18.2% of XC)
    Density eval.           ....       9.299 sec  ( 40.1% of XC)
    XC-Functional eval.     ....       0.231 sec  (  1.0% of XC)
    XC-Potential eval.      ....       5.997 sec  ( 25.9% of XC)
Diagonalization             ....       7.419 sec  (  1.8%)
Density matrix formation    ....       1.294 sec  (  0.3%)
Population analysis         ....       2.214 sec  (  0.5%)
Initial guess               ....       4.088 sec  (  1.0%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       7.780 sec  (  1.8%)
SOSCF solution              ....       7.342 sec  (  1.7%)
Grid generation             ....      16.476 sec  (  3.9%)

Maximum memory used throughout the entire SCF-calculation: 801.7 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2310.676881007089
-------------------------   --------------------



           ************************************************************
           *        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                  ...  607
Basis set dimensions             ... 2192
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 ( 17.9 sec)
RI-J gradient            (SHARK) ... done (  7.0 sec)
COSX-gradient                    ... done ( 79.6 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1557 FIXED CARTESIAN COORDINATES
   1   C   :   -0.003578248   -0.000254355    0.008721372
   2   H   :    0.015715807   -0.004744493   -0.002160593
   3   H   :   -0.011562822   -0.003613194   -0.011851586
   4   C   :    0.022676127   -0.044083477   -0.019443581
   5   H   :   -0.012599398    0.047290781    0.024726160
   6   H   :   -0.002229976    0.002232448   -0.001045649
   7   C   :   -0.011504941   -0.002082156    0.008646095
   8   H   :    0.001287354   -0.017806690    0.001972273
   9   H   :   -0.010239919    0.001443340   -0.026680097
  10   C   :    0.015083432    0.029464475    0.015310987
  11   H   :   -0.005270016   -0.004955444    0.009159115
  12   H   :   -0.002399160   -0.003718519    0.007142554
  13   O   :   -0.003176574   -0.030595837   -0.018800382
  14   H   :    0.011195045    0.018805383    0.002204039
  15   O   :    0.008869858    0.031737823   -0.022363050
  16   H   :   -0.010960580   -0.018421289    0.022559763
  17   O   :   -0.004371079   -0.015818406   -0.013136174
  18   H   :    0.003976203    0.002819475    0.015682074
  19   H   :   -0.006515732    0.009098428   -0.006383103
  20   O   :    0.026126634   -0.019844848    0.000975866
  21   H   :   -0.029852386    0.018285836   -0.008583864
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 580   Q   :   -0.107491082   -0.166067716    0.084306239
 581   Q   :    0.070561065   -0.246638918    0.100932778
 582   Q   :    0.049589298    0.111639761   -0.214096374
 583   Q   :   -0.110146252    0.137070229    0.122148237
 584   Q   :   -0.194141101   -0.125680705   -0.069971913
 585   Q   :    0.100533695    0.241816726   -0.119729439
 586   Q   :    0.094820834   -0.105082693    0.182808303
 587   Q   :   -0.228302202   -0.034736715   -0.180303539
 588   Q   :    0.243922020   -0.138469675   -0.007387640
 589   Q   :   -0.012048500    0.173039960    0.199170092
 590   Q   :    0.232673022   -0.047713677    0.130829906
 591   Q   :   -0.012249792    0.031760004   -0.279191623
 592   Q   :   -0.224430445    0.018775269    0.150431689
 593   Q   :    0.231154983    0.146826231   -0.060128113
 594   Q   :   -0.148246744   -0.110423452   -0.189141254
 595   Q   :   -0.080078664   -0.026842650    0.261495533
 596   Q   :    0.001656705   -0.046268245   -0.257715134
 597   Q   :    0.178739614   -0.136169281    0.180820613
 598   Q   :   -0.176715163    0.167921478    0.078716027
 599   Q   :   -0.174004134    0.124783948   -0.196504129
 600   Q   :    0.057354225    0.099466628    0.241990313
 601   Q   :    0.122191723   -0.233031252   -0.046878859
 602   Q   :    0.042444798    0.126904882   -0.274458323
 603   Q   :   -0.098578678   -0.225366766    0.059414355
 604   Q   :    0.053811940    0.112534671    0.205869554
 605   Q   :    0.168816771   -0.151434010    0.122490883
 606   Q   :   -0.207183845    0.165643790    0.106062957
 607   Q   :    0.040768506   -0.009057542   -0.219789005

Difference to translation invariance:
           :    0.0003061277    0.0004406336    0.0000274499

Difference to rotation invariance:
           :    0.0008069344    0.0019068206    0.0013531833

Norm of the cartesian gradient     ...    6.2328528651
RMS gradient                       ...    0.1460602037
MAX gradient                       ...    0.3193667427

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

Total SCF gradient time            ...      130.611 sec

One electron gradient       ....      17.880 sec  ( 13.7%)
RI-J Coulomb gradient       ....       6.982 sec  (  5.3%)
COSX gradient               ....      79.579 sec  ( 60.9%)
XC gradient                 ....      11.095 sec  (  8.5%)

Maximum memory used throughout the entire SCFGRAD-calculation: 573.8 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                                         ... final025.orca.gbw
Electron density                                ... final025.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.985989, 19.648919 19.089350)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.75855       0.09532       1.32293
Nuclear contribution   :      1.13548      -0.61329     -18.33722
                        -----------------------------------------
Total Dipole Moment    :      1.89404      -0.51797     -17.01429
                        -----------------------------------------
Magnitude (a.u.)       :     17.12722
Magnitude (Debye)      :     43.53394



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002625     0.001922     0.001796 
Rotational constants in MHz :    78.692734    57.619716    53.834810 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -8.528922    -7.136024    13.025992 
x,y,z [Debye]:   -21.678797   -18.138331    33.109440 

 

Timings for individual modules:

Sum of individual times         ...      570.090 sec (=   9.501 min)
GTO integral calculation        ...       10.470 sec (=   0.175 min)   1.8 %
SCF iterations                  ...      424.939 sec (=   7.082 min)  74.5 %
SCF Gradient evaluation         ...      134.681 sec (=   2.245 min)  23.6 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 9 minutes 37 seconds 33 msec
