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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final047.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  10.08  10.8  12.38  #1
| 28>   H  10.4  9.87  12.91  #2
| 29>   H  9.11  10.53  12.08  #3
| 30>   C  10.78  11.29  11.19  #4
| 31>   H  10.16  12.14  10.74  #5
| 32>   H  11.76  11.75  11.44  #6
| 33>   C  11.04  10.21  10.16  #7
| 34>   H  10.06  9.83  9.92  #8
| 35>   H  11.71  9.36  10.51  #9
| 36>   C  11.48  10.75  8.76  #10
| 37>   H  10.69  11.42  8.39  #11
| 38>   H  11.66  10.02  8.01  #12
| 39>   O  12.67  11.59  8.82  #13
| 40>   H  12.64  12.43  8.31  #14
| 41>   O  9.98  11.85  13.42  #15
| 42>   H  10.85  11.84  13.77  #16
| 43>   O  12.53  11.22  14.87  #17
| 44>   H  13.11  11.9  14.51  #18
| 45>   H  13.21  10.59  15.11  #19
| 46>   O  7.47  11.52  14.91  #20
| 47>   H  8.25  11.74  14.42  #21
| 48>   H  7.2  12.27  15.38  #22
| 49>   O  10.88  9.35  5.62  #23
| 50>   H  11.83  9.34  5.53  #24
| 51>   H  10.54  8.46  5.76  #25
| 52>   O  9.64  11.58  6.22  #26
| 53>   H  9.7  11.89  5.28  #27
| 54>   H  10  10.71  6.23  #28
| 55>   O  10.59  7.33  11.67  #29
| 56>   H  10.15  7.28  10.81  #30
| 57>   H  9.82  7.47  12.23  #31
| 58>   O  15.3  12.53  16.3  #32
| 59>   H  15.01  12.68  15.42  #33
| 60>   H  16.2  12.87  16.27  #34
| 61>   O  10.61  10.75  16.65  #35
| 62>   H  11.43  10.94  16.2  #36
| 63>   H  10.81  10.92  17.58  #37
| 64>   O  15.42  10.66  7.97  #38
| 65>   H  16.31  10.79  8.21  #39
| 66>   H  15.08  10.35  8.79  #40
| 67>   O  7.2  12.33  7.33  #41
| 68>   H  8.12  12.19  7.04  #42
| 69>   H  7.05  11.92  8.2  #43
| 70>   O  12.18  14.37  7.88  #44
| 71>   H  11.65  14.14  8.66  #45
| 72>   H  13.11  14.19  8.01  #46
| 73>   O  12.79  6.66  13.23  #47
| 74>   H  13.43  7.22  13.72  #48
| 75>   H  12.16  7.17  12.7  #49
| 76>   O  11.09  4.09  12.42  #50
| 77>   H  10.63  4.98  12.42  #51
| 78>   H  12.02  4.36  12.35  #52
| 79>   O  6.87  13.75  16.39  #53
| 80>   H  6.97  13.48  17.32  #54
| 81>   H  7.45  14.51  16.29  #55
| 82>   O  9.17  14.43  12.63  #56
| 83>   H  8.25  14.66  12.62  #57
| 84>   H  9.34  13.59  13.09  #58
| 85>   O  14.91  13.69  8.12  #59
| 86>   H  15.33  13.99  7.25  #60
| 87>   H  15.02  12.74  8.11  #61
| 88>   O  9.84  10.31  2.95  #62
| 89>   H  9.92  9.61  2.31  #63
| 90>   H  10.25  9.89  3.72  #64
| 91>   O  5.97  9.31  15.94  #65
| 92>   H  6.43  9.99  15.4  #66
| 93>   H  5.84  8.5  15.41  #67
| 94>   O  15.01  9.64  15.4  #68
| 95>   H  15.35  9.43  14.52  #69
| 96>   H  15.5  10.39  15.76  #70
| 97>   O  10.96  14.93  10.25  #71
| 98>   H  10.67  14.79  11.2  #72
| 99>   H  10.16  15.4  9.96  #73
|100>   O  11.31  13.69  16.59  #74
|101>   H  11.83  13.46  17.41  #75
|102>   H  10.8  12.96  16.28  #76
|103>   O  14.48  10.62  10.73  #77
|104>   H  13.88  11.09  10.16  #78
|105>   H  15.14  11.3  10.75  #79
|106>   O  9.94  6.76  6.22  #80
|107>   H  9.61  6.47  7.06  #81
|108>   H  9.24  6.54  5.55  #82
|109>   O  14.21  13.3  14.05  #83
|110>   H  14.16  14.28  14.18  #84
|111>   H  14.94  13.1  13.38  #85
|112>   O  6.95  10.83  9.86  #86
|113>   H  6.81  11.26  10.69  #87
|114>   H  6.12  10.6  9.41  #88
|115>   O  8.69  7.97  13.52  #89
|116>   H  8.5  7  13.53  #90
|117>   H  8.68  8.26  14.4  #91
|118>   O  13.86  9.79  6.04  #92
|119>   H  14.22  9.03  5.61  #93
|120>   H  14.53  10.04  6.78  #94
|121>   O  5.87  11.83  12.34  #95
|122>   H  5.75  11.7  13.3  #96
|123>   H  4.96  12.01  12.02  #97
|124>   O  9.29  6.44  8.99  #98
|125>   H  8.34  6.55  9.1  #99
|126>   H  9.41  5.51  9.23  #100
|127>   Q  0.6645  6.99$  16.43$  15.05$
|128>   Q  0.6645  6.09$  15.85$  13.96$
|129>   Q  -1.3290  6.34$  16.45$  14.53$
|130>   Q  0.6645  6.51$  7.68$  10.3$
|131>   Q  0.6645  7.08$  8.94$  9.73$
|132>   Q  -1.3290  6.83$  8.15$  9.71$
|133>   Q  0.6645  15.91$  14.47$  1.58$
|134>   Q  0.6645  15.07$  14.58$  0.16$
|135>   Q  -1.3290  15.29$  14.67$  1$
|136>   Q  0.6645  3.18$  15.47$  14.92$
|137>   Q  0.6645  2.49$  16.99$  14.76$
|138>   Q  -1.3290  2.57$  16.09$  14.76$
|139>   Q  0.6645  6.58$  13.99$  6.48$
|140>   Q  0.6645  5.47$  13.73$  5.58$
|141>   Q  -1.3290  6.08$  14.17$  5.85$
|142>   Q  0.6645  17.46$  12.04$  4.53$
|143>   Q  0.6645  18.85$  12.47$  4.55$
|144>   Q  -1.3290  18.24$  11.91$  4.67$
|145>   Q  0.6645  18.46$  10.99$  13.72$
|146>   Q  0.6645  18.54$  10.74$  12.21$
|147>   Q  -1.3290  18.49$  11.2$  12.9$
|148>   Q  0.6645  18.91$  13.42$  16.25$
|149>   Q  0.6645  18.76$  12.38$  17.14$
|150>   Q  -1.3290  18.46$  12.88$  16.63$
|151>   Q  0.6645  6.09$  7.71$  0.85$
|152>   Q  0.6645  7.52$  7.82$  1.2$
|153>   Q  -1.3290  6.9$  7.67$  0.66$
|154>   Q  0.6645  6.96$  3.51$  16.92$
|155>   Q  0.6645  5.55$  3.29$  16.29$
|156>   Q  -1.3290  6.19$  3.13$  16.8$
|157>   Q  0.6645  1.24$  11.29$  13.34$
|158>   Q  0.6645  1.82$  10.16$  12.68$
|159>   Q  -1.3290  1.65$  10.6$  13.35$
|160>   Q  0.6645  10.72$  22.48$  7.01$
|161>   Q  0.6645  11.51$  21.23$  6.86$
|162>   Q  -1.3290  10.81$  21.65$  6.9$
|163>   Q  0.6645  18.11$  13.24$  9.2$
|164>   Q  0.6645  16.74$  13.93$  9.12$
|165>   Q  -1.3290  17.38$  13.57$  9.53$
|166>   Q  0.6645  9.36$  9.4$  16.31$
|167>   Q  0.6645  7.85$  9.23$  16.21$
|168>   Q  -1.3290  8.64$  8.98$  16.27$
|169>   Q  0.6645  14.56$  9.62$  18.79$
|170>   Q  0.6645  14.36$  11.05$  19.03$
|171>   Q  -1.3290  14.73$  10.32$  19.15$
|172>   Q  0.6645  12.85$  5.13$  6.36$
|173>   Q  0.6645  11.79$  6.19$  6.66$
|174>   Q  -1.3290  12.56$  5.9$  6.55$
|175>   Q  0.6645  7.68$  17.81$  6.84$
|176>   Q  0.6645  8.05$  19.28$  7.08$
|177>   Q  -1.3290  8.18$  18.45$  7.08$
|178>   Q  0.6645  6.05$  19.99$  5.56$
|179>   Q  0.6645  5.77$  18.47$  5.79$
|180>   Q  -1.3290  5.73$  19.22$  5.37$
|181>   Q  0.6645  11.21$  18.24$  11.91$
|182>   Q  0.6645  11.08$  19.61$  11.33$
|183>   Q  -1.3290  10.89$  19$  11.86$
|184>   Q  0.6645  17.73$  18.16$  9.82$
|185>   Q  0.6645  18.87$  18.05$  8.88$
|186>   Q  -1.3290  18.38$  17.79$  9.47$
|187>   Q  0.6645  14.59$  18.11$  2.11$
|188>   Q  0.6645  14.77$  16.55$  1.8$
|189>   Q  -1.3290  14.4$  17.27$  2.03$
|190>   Q  0.6645  13.05$  6.91$  4.33$
|191>   Q  0.6645  12.2$  6.6$  3.1$
|192>   Q  -1.3290  12.9$  6.85$  3.51$
|193>   Q  0.6645  12.38$  3$  6.93$
|194>   Q  0.6645  12.61$  3.11$  5.37$
|195>   Q  -1.3290  12.68$  3.33$  6.18$
|196>   Q  0.6645  17.67$  16.17$  5.67$
|197>   Q  0.6645  19.05$  16.62$  6.17$
|198>   Q  -1.3290  18.42$  16.56$  5.62$
|199>   Q  0.6645  14.8$  9.35$  21.09$
|200>   Q  0.6645  14.41$  9.56$  22.6$
|201>   Q  -1.3290  14.32$  9.29$  21.77$
|202>   Q  0.6645  0.69$  10.29$  5.94$
|203>   Q  0.6645  1.79$  10.94$  6.79$
|204>   Q  -1.3290  1.01$  10.74$  6.6$
|205>   Q  0.6645  5.21$  6.09$  16.05$
|206>   Q  0.6645  5.01$  6.29$  14.6$
|207>   Q  -1.3290  5.45$  6.34$  15.29$
|208>   Q  0.6645  12.28$  1.22$  13.87$
|209>   Q  0.6645  11.17$  0.17$  14.31$
|210>   Q  -1.3290  11.51$  0.95$  14.11$
|211>   Q  0.6645  15$  4.7$  11.26$
|212>   Q  0.6645  15.82$  3.39$  11.2$
|213>   Q  -1.3290  15.53$  4.08$  11.54$
|214>   Q  0.6645  13.11$  7.65$  21.73$
|215>   Q  0.6645  12.1$  7.41$  20.64$
|216>   Q  -1.3290  12.49$  7.23$  21.35$
|217>   Q  0.6645  13.96$  17.38$  4.02$
|218>   Q  0.6645  13.08$  16.89$  5.11$
|219>   Q  -1.3290  13.75$  17.27$  4.81$
|220>   Q  0.6645  10.42$  20$  15.44$
|221>   Q  0.6645  10.3$  19.86$  13.79$
|222>   Q  -1.3290  10.31$  20.25$  14.6$
|223>   Q  0.6645  16.54$  10.56$  1.23$
|224>   Q  0.6645  17.72$  11.32$  0.5$
|225>   Q  -1.3290  17.02$  11.24$  0.97$
|226>   Q  0.6645  8.54$  2.65$  5.96$
|227>   Q  0.6645  7.4$  2.71$  6.98$
|228>   Q  -1.3290  8.02$  3.04$  6.53$
|229>   Q  0.6645  2.5$  15.62$  12.96$
|230>   Q  0.6645  1.59$  15.78$  11.78$
|231>   Q  -1.3290  2.34$  15.62$  12.14$
|232>   Q  0.6645  16.93$  12.31$  12.39$
|233>   Q  0.6645  16.31$  13.3$  11.5$
|234>   Q  -1.3290  16.26$  12.7$  12.07$
|235>   Q  0.6645  14.51$  1.96$  5.71$
|236>   Q  0.6645  14.19$  1.5$  4.18$
|237>   Q  -1.3290  14.33$  1.4$  5.05$
|238>   Q  0.6645  8.06$  7.38$  3.96$
|239>   Q  0.6645  9.07$  6.38$  3.41$
|240>   Q  -1.3290  8.43$  6.65$  3.88$
|241>   Q  0.6645  19.67$  7.73$  9.49$
|242>   Q  0.6645  20.11$  6.94$  8.3$
|243>   Q  -1.3290  20.08$  7.62$  8.78$
|244>   Q  0.6645  4.8$  4.65$  7.31$
|245>   Q  0.6645  3.34$  5.21$  7.7$
|246>   Q  -1.3290  3.95$  4.65$  7.5$
|247>   Q  0.6645  16.75$  17.39$  19.59$
|248>   Q  0.6645  16.6$  15.97$  19.06$
|249>   Q  -1.3290  16.34$  16.75$  19.25$
|250>   Q  0.6645  4.17$  18.1$  11.19$
|251>   Q  0.6645  3.08$  17.09$  11.01$
|252>   Q  -1.3290  3.56$  17.75$  10.78$
|253>   Q  0.6645  2.29$  10.93$  16.83$
|254>   Q  0.6645  1.77$  10.17$  15.54$
|255>   Q  -1.3290  1.92$  10.31$  16.4$
|256>   Q  0.6645  12.06$  2.45$  18.44$
|257>   Q  0.6645  12.51$  3.84$  18.22$
|258>   Q  -1.3290  12.34$  3.04$  17.97$
|259>   Q  0.6645  15.36$  18.56$  12.61$
|260>   Q  0.6645  16.43$  17.46$  12.59$
|261>   Q  -1.3290  15.76$  17.91$  12.29$
|262>   Q  0.6645  1.39$  6.59$  9.88$
|263>   Q  0.6645  0$  7.27$  9.61$
|264>   Q  -1.3290  0.85$  7.24$  9.71$
|265>   Q  0.6645  15.36$  10.19$  3.13$
|266>   Q  0.6645  14.88$  8.79$  2.77$
|267>   Q  -1.3290  15.04$  9.61$  2.6$
|268>   Q  0.6645  11.23$  10.05$  19.4$
|269>   Q  0.6645  12.02$  11.39$  19.61$
|270>   Q  -1.3290  11.36$  10.91$  19.35$
|271>   Q  0.6645  12.82$  12.92$  3.04$
|272>   Q  0.6645  14.13$  13.66$  2.52$
|273>   Q  -1.3290  13.63$  13.28$  3.13$
|274>   Q  0.6645  11.16$  3.01$  16.23$
|275>   Q  0.6645  10.54$  2.69$  14.86$
|276>   Q  -1.3290  10.6$  3.09$  15.58$
|277>   Q  0.6645  6.79$  15.95$  9.56$
|278>   Q  0.6645  5.29$  16.51$  9.66$
|279>   Q  -1.3290  5.92$  15.91$  9.63$
|280>   Q  0.6645  8.47$  17.25$  8.76$
|281>   Q  0.6645  8.48$  16.98$  10.3$
|282>   Q  -1.3290  8.48$  16.77$  9.47$
|283>   Q  0.6645  14.17$  2.29$  13.63$
|284>   Q  0.6645  13.98$  1.63$  12.33$
|285>   Q  -1.3290  14$  1.63$  13.17$
|286>   Q  0.6645  7.46$  14.33$  1.69$
|287>   Q  0.6645  7.14$  14.66$  0.29$
|288>   Q  -1.3290  7.27$  14.12$  0.91$
|289>   Q  0.6645  15.5$  4.07$  4.04$
|290>   Q  0.6645  16.76$  4.81$  4.09$
|291>   Q  -1.3290  16.1$  4.49$  4.42$
|292>   Q  0.6645  6.56$  10.81$  6.35$
|293>   Q  0.6645  6.59$  9.64$  5.36$
|294>   Q  -1.3290  6.26$  10.11$  6$
|295>   Q  0.6645  9.13$  16.1$  16.36$
|296>   Q  0.6645  7.92$  16.65$  17.25$
|297>   Q  -1.3290  8.31$  16.23$  16.57$
|298>   Q  0.6645  5.65$  16.87$  7.4$
|299>   Q  0.6645  6.22$  16.05$  6.19$
|300>   Q  -1.3290  6.13$  16.73$  6.72$
|301>   Q  0.6645  14.63$  4.21$  13.39$
|302>   Q  0.6645  13.48$  4.53$  14.4$
|303>   Q  -1.3290  14.1$  4.1$  14.08$
|304>   Q  0.6645  10.79$  4.48$  19.91$
|305>   Q  0.6645  9.41$  4.17$  19.34$
|306>   Q  -1.3290  10.05$  4.68$  19.54$
|307>   Q  0.6645  6.11$  5.62$  19.7$
|308>   Q  0.6645  6.93$  6.56$  20.72$
|309>   Q  -1.3290  6.6$  6.27$  19.94$
|310>   Q  0.6645  1.23$  9.12$  10.55$
|311>   Q  0.6645  0.81$  10.66$  10.41$
|312>   Q  -1.3290  1.31$  9.98$  10.63$
|313>   Q  0.6645  9.55$  14.95$  0.66$
|314>   Q  0.6645  10.51$  14.97$  1.89$
|315>   Q  -1.3290  10.26$  14.75$  1.11$
|316>   Q  0.6645  6.59$  6.2$  7.48$
|317>   Q  0.6645  7.27$  4.86$  7.17$
|318>   Q  -1.3290  6.68$  5.36$  7.48$
|319>   Q  0.6645  15.49$  3.54$  7.83$
|320>   Q  0.6645  14.45$  4.46$  8.14$
|321>   Q  -1.3290  15$  3.9$  8.36$
|322>   Q  0.6645  3.31$  7.21$  7.1$
|323>   Q  0.6645  2.04$  7.46$  7.87$
|324>   Q  -1.3290  2.55$  7.03$  7.38$
|325>   Q  0.6645  3.17$  5.37$  16.84$
|326>   Q  0.6645  4.06$  5.12$  18.23$
|327>   Q  -1.3290  3.88$  5.29$  17.38$
|328>   Q  0.6645  15.02$  7.9$  8.11$
|329>   Q  0.6645  13.86$  6.94$  7.71$
|330>   Q  -1.3290  14.51$  7.24$  8.19$
|331>   Q  0.6645  12.16$  16.35$  8.18$
|332>   Q  0.6645  12.15$  17.4$  7.01$
|333>   Q  -1.3290  12.4$  17.05$  7.75$
|334>   Q  0.6645  14.01$  1.16$  10.11$
|335>   Q  0.6645  14.27$  2.56$  9.57$
|336>   Q  -1.3290  13.91$  1.99$  10.07$
|337>   Q  0.6645  10.71$  15.65$  4.36$
|338>   Q  0.6645  9.26$  15.53$  3.73$
|339>   Q  -1.3290  10.06$  15.72$  3.79$
|340>   Q  0.6645  9.2$  1.03$  10.82$
|341>   Q  0.6645  7.94$  0.82$  9.92$
|342>   Q  -1.3290  8.47$  1.25$  10.42$
|343>   Q  0.6645  19.75$  15.02$  8.12$
|344>   Q  0.6645  20.21$  13.61$  7.58$
|345>   Q  -1.3290  19.89$  14.17$  8.15$
|346>   Q  0.6645  17.3$  7.99$  17.15$
|347>   Q  0.6645  16.65$  7.11$  16.09$
|348>   Q  -1.3290  17.24$  7.61$  16.42$
|349>   Q  0.6645  10.84$  18.31$  3.91$
|350>   Q  0.6645  10.55$  17.77$  2.51$
|351>   Q  -1.3290  10.57$  18.34$  3.13$
|352>   Q  0.6645  14.31$  17.44$  8.98$
|353>   Q  0.6645  15.22$  17.68$  10.27$
|354>   Q  -1.3290  15.02$  17.69$  9.44$
|355>   Q  0.6645  4.23$  9.55$  8.69$
|356>   Q  0.6645  3.6$  10.58$  9.65$
|357>   Q  -1.3290  4.22$  10.26$  9.14$
|358>   Q  0.6645  3.59$  2.66$  12.05$
|359>   Q  0.6645  4.23$  4.05$  12.35$
|360>   Q  -1.3290  3.64$  3.43$  12.39$
|361>   Q  0.6645  18.28$  11.28$  6.71$
|362>   Q  0.6645  19.01$  10.77$  8$
|363>   Q  -1.3290  18.34$  10.97$  7.51$
|364>   Q  0.6645  12.85$  5.36$  17.35$
|365>   Q  0.6645  12.36$  5.92$  18.72$
|366>   Q  -1.3290  12.91$  5.52$  18.2$
|367>   Q  0.6645  9.83$  5.49$  1.68$
|368>   Q  0.6645  10.5$  4.85$  2.97$
|369>   Q  -1.3290  10.27$  5.49$  2.43$
|370>   Q  0.6645  15.97$  13.91$  19.92$
|371>   Q  0.6645  15.35$  12.82$  20.84$
|372>   Q  -1.3290  15.35$  13.55$  20.39$
|373>   Q  0.6645  5.47$  8.69$  17.74$
|374>   Q  0.6645  5.45$  7.65$  18.86$
|375>   Q  -1.3290  5.27$  8.4$  18.52$
|376>   Q  0.6645  16.62$  3.62$  6.17$
|377>   Q  0.6645  17.67$  2.74$  6.76$
|378>   Q  -1.3290  16.87$  2.98$  6.62$
|379>   Q  0.6645  14.63$  21.28$  13.74$
|380>   Q  0.6645  14.13$  20$  14.41$
|381>   Q  -1.3290  14.58$  20.44$  13.81$
|382>   Q  0.6645  11.86$  2.6$  2.69$
|383>   Q  0.6645  11.01$  2.55$  3.96$
|384>   Q  -1.3290  11.66$  2.76$  3.48$
|385>   Q  0.6645  7.95$  9.74$  3.51$
|386>   Q  0.6645  6.56$  9.88$  3.27$
|387>   Q  -1.3290  7.19$  9.48$  3.56$
|388>   Q  0.6645  13.99$  13.3$  18.84$
|389>   Q  0.6645  13.9$  12.77$  17.44$
|390>   Q  -1.3290  13.61$  12.92$  18.21$
|391>   Q  0.6645  7.05$  18.06$  18.7$
|392>   Q  0.6645  6.35$  16.71$  18.75$
|393>   Q  -1.3290  7.01$  17.24$  18.75$
|394>   Q  0.6645  14.86$  11.24$  5.22$
|395>   Q  0.6645  14.84$  12.37$  4.29$
|396>   Q  -1.3290  15.22$  11.79$  4.72$
|397>   Q  0.6645  2.64$  4.95$  11.13$
|398>   Q  0.6645  3.78$  5.55$  10.25$
|399>   Q  -1.3290  3.05$  5.58$  10.67$
|400>   Q  0.6645  21.02$  12.97$  12.04$
|401>   Q  0.6645  20.23$  12.01$  12.84$
|402>   Q  -1.3290  20.83$  12.55$  12.71$
|403>   Q  0.6645  18.13$  9.23$  10.41$
|404>   Q  0.6645  19.45$  10.04$  10.18$
|405>   Q  -1.3290  18.86$  9.63$  10.67$
|406>   Q  0.6645  5.17$  19.74$  12.51$
|407>   Q  0.6645  6.44$  18.96$  12.07$
|408>   Q  -1.3290  5.66$  19.32$  11.97$
|409>   Q  0.6645  15.51$  5.54$  16.78$
|410>   Q  0.6645  15.14$  5.12$  15.39$
|411>   Q  -1.3290  15.36$  5.68$  16.01$
|412>   Q  0.6645  14.22$  7.29$  17.62$
|413>   Q  0.6645  14.52$  8.48$  16.67$
|414>   Q  -1.3290  14.16$  8.09$  17.36$
|415>   Q  0.6645  18.53$  16.03$  10.93$
|416>   Q  0.6645  18.7$  14.56$  10.96$
|417>   Q  -1.3290  18.81$  15.33$  11.23$
|418>   Q  0.6645  11.96$  1.97$  8.94$
|419>   Q  0.6645  10.81$  2.63$  8.36$
|420>   Q  -1.3290  11.5$  2.24$  8.3$
|421>   Q  0.6645  8.18$  16.32$  20.25$
|422>   Q  0.6645  8.98$  15$  20.24$
|423>   Q  -1.3290  8.42$  15.56$  20.55$
|424>   Q  0.6645  11.46$  4.88$  15.53$
|425>   Q  0.6645  11.81$  6.14$  14.87$
|426>   Q  -1.3290  11.87$  5.57$  15.48$
|427>   Q  0.6645  13.01$  16.83$  12.67$
|428>   Q  0.6645  12.38$  16.1$  11.51$
|429>   Q  -1.3290  12.44$  16.69$  12.11$
|430>   Q  0.6645  15.24$  15.61$  5.5$
|431>   Q  0.6645  15.98$  14.48$  4.71$
|432>   Q  -1.3290  15.68$  14.89$  5.41$
|433>   Q  0.6645  5.71$  11.88$  19.49$
|434>   Q  0.6645  5.36$  10.43$  19.06$
|435>   Q  -1.3290  5.2$  11.2$  19.39$
|436>   Q  0.6645  16$  7.53$  5.93$
|437>   Q  0.6645  15.49$  6.83$  4.58$
|438>   Q  -1.3290  15.54$  7.43$  5.21$
|439>   Q  0.6645  17.19$  7.04$  11$
|440>   Q  0.6645  15.88$  7.23$  10.24$
|441>   Q  -1.3290  16.64$  7.47$  10.52$
|442>   Q  0.6645  13.03$  17.16$  20.53$
|443>   Q  0.6645  14.22$  17.12$  19.69$
|444>   Q  -1.3290  13.43$  17.26$  19.82$
|445>   Q  0.6645  8.67$  5.17$  14.88$
|446>   Q  0.6645  7.37$  5.64$  14.64$
|447>   Q  -1.3290  8.08$  5.35$  14.4$
|448>   Q  0.6645  7.33$  20.48$  9.47$
|449>   Q  0.6645  6.06$  20.32$  10.25$
|450>   Q  -1.3290  6.55$  20.7$  9.69$
|451>   Q  0.6645  18.69$  5.71$  11.81$
|452>   Q  0.6645  17.23$  5.28$  12.02$
|453>   Q  -1.3290  17.91$  5.77$  12.08$
|454>   Q  0.6645  17.75$  10.73$  17.19$
|455>   Q  0.6645  16.83$  10.51$  18.42$
|456>   Q  -1.3290  17.51$  10.4$  17.9$
|457>   Q  0.6645  20.44$  9.15$  12.32$
|458>   Q  0.6645  21.72$  9.59$  13.21$
|459>   Q  -1.3290  20.93$  9.26$  13.04$
|460>   Q  0.6645  17.05$  6.44$  2.39$
|461>   Q  0.6645  18.38$  6.56$  3.15$
|462>   Q  -1.3290  17.62$  6.26$  2.98$
|463>   Q  0.6645  13.02$  18.18$  16.04$
|464>   Q  0.6645  14.54$  18.31$  16.35$
|465>   Q  -1.3290  13.84$  18.38$  15.88$
|466>   Q  0.6645  3.53$  12.82$  17.07$
|467>   Q  0.6645  3.69$  12.07$  18.44$
|468>   Q  -1.3290  3.29$  12.35$  17.73$
|469>   Q  0.6645  8.74$  11.51$  20.69$
|470>   Q  0.6645  8.37$  12.8$  21.58$
|471>   Q  -1.3290  8.69$  12.35$  20.91$
|472>   Q  0.6645  3.41$  11.99$  5.5$
|473>   Q  0.6645  4.25$  11.58$  6.72$
|474>   Q  -1.3290  3.72$  12.06$  6.28$
|475>   Q  0.6645  5.18$  16.13$  20.65$
|476>   Q  0.6645  4.3$  15.71$  19.55$
|477>   Q  -1.3290  5.03$  15.71$  19.94$
|478>   Q  0.6645  10.48$  3.62$  10.35$
|479>   Q  0.6645  9.28$  2.85$  9.84$
|480>   Q  -1.3290  9.88$  3.46$  9.81$
|481>   Q  0.6645  10.94$  11.62$  2.26$
|482>   Q  0.6645  10.96$  12.89$  1.3$
|483>   Q  -1.3290  11.29$  12.25$  1.83$
|484>   Q  0.6645  10.36$  18.63$  6.34$
|485>   Q  0.6645  11.71$  19.25$  5.92$
|486>   Q  -1.3290  11.12$  18.61$  5.96$
|487>   Q  0.6645  -0.06$  13.36$  9.53$
|488>   Q  0.6645  1.26$  13.36$  10.42$
|489>   Q  -1.3290  0.49$  13.13$  10.17$
|490>   Q  0.6645  11.97$  16.99$  18.33$
|491>   Q  0.6645  11.48$  16.05$  17.29$
|492>   Q  -1.3290  11.7$  16.79$  17.58$
|493>   Q  0.6645  6.22$  13.83$  12.44$
|494>   Q  0.6645  6.03$  15.12$  11.53$
|495>   Q  -1.3290  6.3$  14.67$  12.21$
|496>   Q  0.6645  13.57$  21.46$  5.86$
|497>   Q  0.6645  13.84$  20.03$  6.37$
|498>   Q  -1.3290  13.32$  20.67$  6.14$
|499>   Q  0.6645  12.24$  18.84$  8.87$
|500>   Q  0.6645  12.9$  19.82$  9.94$
|501>   Q  -1.3290  12.27$  19.47$  9.46$
|502>   Q  0.6645  19.73$  9.26$  14.47$
|503>   Q  0.6645  18.49$  8.67$  15.24$
|504>   Q  -1.3290  19.05$  9.31$  14.98$
|505>   Q  0.6645  17.57$  18.54$  5.52$
|506>   Q  0.6645  16.7$  19.78$  5.9$
|507>   Q  -1.3290  17.33$  19.35$  5.51$
|508>   Q  0.6645  8.03$  17.81$  13.04$
|509>   Q  0.6645  9$  18.59$  12.14$
|510>   Q  -1.3290  8.26$  18.19$  12.34$
|511>   Q  0.6645  15.29$  18.56$  7.6$
|512>   Q  0.6645  14.78$  18.26$  6.27$
|513>   Q  -1.3290  15.15$  18.73$  6.81$
|514>   Q  0.6645  17.31$  5.18$  8.87$
|515>   Q  0.6645  18.12$  4.93$  7.49$
|516>   Q  -1.3290  17.96$  5.22$  8.28$
|517>   Q  0.6645  7.59$  13.22$  19.59$
|518>   Q  0.6645  6.32$  14.08$  19.32$
|519>   Q  -1.3290  6.86$  13.43$  19.25$
|520>   Q  0.6645  18.04$  14.52$  19.07$
|521>   Q  0.6645  17.28$  14.16$  17.75$
|522>   Q  -1.3290  17.36$  14.49$  18.53$
|523>   Q  0.6645  9.81$  20.85$  9.62$
|524>   Q  0.6645  9.65$  20.9$  8.17$
|525>   Q  -1.3290  9.36$  20.81$  8.94$
|526>   Q  0.6645  5.14$  17.58$  15.68$
|527>   Q  0.6645  4.24$  17.85$  16.93$
|528>   Q  -1.3290  4.83$  18.03$  16.36$
|529>   Q  0.6645  18.79$  8.85$  2.76$
|530>   Q  0.6645  19.79$  8.93$  1.33$
|531>   Q  -1.3290  19.2$  8.61$  1.95$
|532>   Q  0.6645  5.75$  9.7$  12.9$
|533>   Q  0.6645  6.9$  8.57$  12.68$
|534>   Q  -1.3290  6.09$  8.89$  12.85$
|535>   Q  0.6645  14.97$  16.24$  13.76$
|536>   Q  0.6645  13.96$  16.55$  14.8$
|537>   Q  -1.3290  14.25$  16.15$  14.15$
|538>   Q  0.6645  12.46$  16.96$  0.89$
|539>   Q  0.6645  11.29$  16.38$  0.14$
|540>   Q  -1.3290  11.82$  16.99$  0.37$
|541>   Q  0.6645  3.65$  13.65$  7.85$
|542>   Q  0.6645  4.42$  14.58$  8.96$
|543>   Q  -1.3290  3.78$  14.18$  8.54$
|544>   Q  0.6645  9.03$  5.3$  17.51$
|545>   Q  0.6645  9.11$  4.12$  16.57$
|546>   Q  -1.3290  8.72$  4.75$  16.95$
|547>   Q  0.6645  6.19$  5.03$  11.25$
|548>   Q  0.6645  6.08$  5.17$  9.68$
|549>   Q  -1.3290  5.89$  5.33$  10.5$
|550>   Q  0.6645  11.94$  14.84$  6.16$
|551>   Q  0.6645  12.77$  14.76$  4.78$
|552>   Q  -1.3290  12.22$  15.06$  5.37$
|553>   Q  0.6645  21.09$  9.41$  8.75$
|554>   Q  0.6645  21.62$  10.89$  8.75$
|555>   Q  -1.3290  21.03$  10.27$  8.84$
|556>   Q  0.6645  3.39$  6.77$  12.48$
|557>   Q  0.6645  4.6$  7.59$  12.88$
|558>   Q  -1.3290  3.99$  7$  12.97$
|559>   Q  0.6645  18.03$  15.95$  12.99$
|560>   Q  0.6645  18.07$  16.62$  14.39$
|561>   Q  -1.3290  17.71$  16.21$  13.73$
|562>   Q  0.6645  4.04$  13.07$  14.93$
|563>   Q  0.6645  4.93$  13.91$  15.86$
|564>   Q  -1.3290  4.26$  13.8$  15.35$
|565>   Q  0.6645  6.96$  18.69$  4.08$
|566>   Q  0.6645  8.39$  18.49$  3.68$
|567>   Q  -1.3290  7.58$  18.34$  3.66$
|568>   Q  0.6645  5.98$  12.32$  2.53$
|569>   Q  0.6645  4.56$  11.6$  2.89$
|570>   Q  -1.3290  5.42$  11.69$  2.8$
|571>   Q  0.6645  9.79$  8.76$  -0.1$
|572>   Q  0.6645  10.64$  7.71$  0.75$
|573>   Q  -1.3290  10$  8.24$  0.56$
|574>   Q  0.6645  5.56$  5.18$  4.25$
|575>   Q  0.6645  6.99$  4.96$  3.76$
|576>   Q  -1.3290  6.16$  4.78$  3.86$
|577>   Q  0.6645  9.99$  15.95$  13.82$
|578>   Q  0.6645  11.2$  16.75$  13.59$
|579>   Q  -1.3290  10.58$  16.47$  14.04$
|580>   Q  0.6645  3.48$  13.33$  10.26$
|581>   Q  0.6645  3.12$  14.03$  11.52$
|582>   Q  -1.3290  3.43$  13.37$  11.09$
|583>   Q  0.6645  3.46$  10.73$  14.28$
|584>   Q  0.6645  4.6$  10.43$  15.28$
|585>   Q  -1.3290  4.15$  10.92$  14.72$
|586>   Q  0.6645  5.67$  7.86$  8.24$
|587>   Q  0.6645  5.18$  8.33$  6.87$
|588>   Q  -1.3290  5.19$  7.82$  7.54$
|589>   Q  0.6645  11.78$  0.38$  11.14$
|590>   Q  0.6645  11$  0.9$  12.22$
|591>   Q  -1.3290  11.06$  0.51$  11.5$
|592>   Q  0.6645  7.19$  3.97$  13.31$
|593>   Q  0.6645  6.3$  2.87$  12.64$
|594>   Q  -1.3290  6.55$  3.67$  12.82$
|595>   Q  0.6645  17.49$  7.23$  7.79$
|596>   Q  0.6645  17.45$  8.8$  7.77$
|597>   Q  -1.3290  17.29$  8.01$  7.51$
|598>   Q  0.6645  7.46$  9.13$  20.69$
|599>   Q  0.6645  8.43$  9.01$  19.59$
|600>   Q  -1.3290  8.16$  9.34$  20.3$
|601>   Q  0.6645  18.31$  8.69$  5.33$
|602>   Q  0.6645  18.8$  9.79$  4.35$
|603>   Q  -1.3290  18.77$  9.01$  4.69$
|604>   Q  0.6645  10.63$  7.64$  18.75$
|605>   Q  0.6645  12.05$  8.41$  18.44$
|606>   Q  -1.3290  11.43$  7.99$  18.91$
|607>   Q  0.6645  13.87$  6.96$  11.34$
|608>   Q  0.6645  14.12$  6.66$  9.83$
|609>   Q  -1.3290  14.13$  6.49$  10.65$
|610>   Q  0.6645  17.12$  12.87$  2.23$
|611>   Q  0.6645  18.21$  13.85$  2.82$
|612>   Q  -1.3290  17.4$  13.56$  2.65$
|613>   Q  0.6645  9.29$  19.02$  18.03$
|614>   Q  0.6645  10.69$  18.43$  17.67$
|615>   Q  -1.3290  10.09$  19.04$  17.76$
|616>   Q  0.6645  19.35$  15.25$  4.35$
|617>   Q  0.6645  20.54$  14.67$  3.51$
|618>   Q  -1.3290  19.77$  14.68$  3.88$
|619>   Q  0.6645  14.69$  9.5$  12.04$
|620>   Q  0.6645  15.81$  8.46$  12.25$
|621>   Q  -1.3290  15.13$  8.88$  12.46$
|622>   Q  0.6645  13.36$  10.87$  21.45$
|623>   Q  0.6645  12.49$  12.12$  21.77$
|624>   Q  -1.3290  12.99$  11.63$  21.28$
|625>   Q  0.6645  8.1$  6.98$  18.84$
|626>   Q  0.6645  8.71$  7.54$  17.46$
|627>   Q  -1.3290  8.7$  7.25$  18.28$
|628>   Q  0.6645  15.61$  7.76$  0.9$
|629>   Q  0.6645  14.74$  6.77$  1.52$
|630>   Q  -1.3290  15.46$  7.03$  1.28$
|631>   Q  0.6645  10.07$  13.36$  19.53$
|632>   Q  0.6645  10.13$  14.15$  18.1$
|633>   Q  -1.3290  10.03$  14.06$  18.98$
|634>   Q  0.6645  7.32$  16.26$  3.23$
|635>   Q  0.6645  7.04$  15$  4.1$
|636>   Q  -1.3290  7.32$  15.42$  3.4$
|637> *
|638> 
|639>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.080000   10.800000   12.380000
  H     10.400000    9.870000   12.910000
  H      9.110000   10.530000   12.080000
  C     10.780000   11.290000   11.190000
  H     10.160000   12.140000   10.740000
  H     11.760000   11.750000   11.440000
  C     11.040000   10.210000   10.160000
  H     10.060000    9.830000    9.920000
  H     11.710000    9.360000   10.510000
  C     11.480000   10.750000    8.760000
  H     10.690000   11.420000    8.390000
  H     11.660000   10.020000    8.010000
  O     12.670000   11.590000    8.820000
  H     12.640000   12.430000    8.310000
  O      9.980000   11.850000   13.420000
  H     10.850000   11.840000   13.770000
  O     12.530000   11.220000   14.870000
  H     13.110000   11.900000   14.510000
  H     13.210000   10.590000   15.110000
  O      7.470000   11.520000   14.910000
  H      8.250000   11.740000   14.420000
  H      7.200000   12.270000   15.380000
  O     10.880000    9.350000    5.620000
  H     11.830000    9.340000    5.530000
  H     10.540000    8.460000    5.760000
  O      9.640000   11.580000    6.220000
  H      9.700000   11.890000    5.280000
  H     10.000000   10.710000    6.230000
  O     10.590000    7.330000   11.670000
  H     10.150000    7.280000   10.810000
  H      9.820000    7.470000   12.230000
  O     15.300000   12.530000   16.300000
  H     15.010000   12.680000   15.420000
  H     16.200000   12.870000   16.270000
  O     10.610000   10.750000   16.650000
  H     11.430000   10.940000   16.200000
  H     10.810000   10.920000   17.580000
  O     15.420000   10.660000    7.970000
  H     16.310000   10.790000    8.210000
  H     15.080000   10.350000    8.790000
  O      7.200000   12.330000    7.330000
  H      8.120000   12.190000    7.040000
  H      7.050000   11.920000    8.200000
  O     12.180000   14.370000    7.880000
  H     11.650000   14.140000    8.660000
  H     13.110000   14.190000    8.010000
  O     12.790000    6.660000   13.230000
  H     13.430000    7.220000   13.720000
  H     12.160000    7.170000   12.700000
  O     11.090000    4.090000   12.420000
  H     10.630000    4.980000   12.420000
  H     12.020000    4.360000   12.350000
  O      6.870000   13.750000   16.390000
  H      6.970000   13.480000   17.320000
  H      7.450000   14.510000   16.290000
  O      9.170000   14.430000   12.630000
  H      8.250000   14.660000   12.620000
  H      9.340000   13.590000   13.090000
  O     14.910000   13.690000    8.120000
  H     15.330000   13.990000    7.250000
  H     15.020000   12.740000    8.110000
  O      9.840000   10.310000    2.950000
  H      9.920000    9.610000    2.310000
  H     10.250000    9.890000    3.720000
  O      5.970000    9.310000   15.940000
  H      6.430000    9.990000   15.400000
  H      5.840000    8.500000   15.410000
  O     15.010000    9.640000   15.400000
  H     15.350000    9.430000   14.520000
  H     15.500000   10.390000   15.760000
  O     10.960000   14.930000   10.250000
  H     10.670000   14.790000   11.200000
  H     10.160000   15.400000    9.960000
  O     11.310000   13.690000   16.590000
  H     11.830000   13.460000   17.410000
  H     10.800000   12.960000   16.280000
  O     14.480000   10.620000   10.730000
  H     13.880000   11.090000   10.160000
  H     15.140000   11.300000   10.750000
  O      9.940000    6.760000    6.220000
  H      9.610000    6.470000    7.060000
  H      9.240000    6.540000    5.550000
  O     14.210000   13.300000   14.050000
  H     14.160000   14.280000   14.180000
  H     14.940000   13.100000   13.380000
  O      6.950000   10.830000    9.860000
  H      6.810000   11.260000   10.690000
  H      6.120000   10.600000    9.410000
  O      8.690000    7.970000   13.520000
  H      8.500000    7.000000   13.530000
  H      8.680000    8.260000   14.400000
  O     13.860000    9.790000    6.040000
  H     14.220000    9.030000    5.610000
  H     14.530000   10.040000    6.780000
  O      5.870000   11.830000   12.340000
  H      5.750000   11.700000   13.300000
  H      4.960000   12.010000   12.020000
  O      9.290000    6.440000    8.990000
  H      8.340000    6.550000    9.100000
  H      9.410000    5.510000    9.230000
  Q      6.990000   16.430000   15.050000
  Q      6.090000   15.850000   13.960000
  Q      6.340000   16.450000   14.530000
  Q      6.510000    7.680000   10.300000
  Q      7.080000    8.940000    9.730000
  Q      6.830000    8.150000    9.710000
  Q     15.910000   14.470000    1.580000
  Q     15.070000   14.580000    0.160000
  Q     15.290000   14.670000    1.000000
  Q      3.180000   15.470000   14.920000
  Q      2.490000   16.990000   14.760000
  Q      2.570000   16.090000   14.760000
  Q      6.580000   13.990000    6.480000
  Q      5.470000   13.730000    5.580000
  Q      6.080000   14.170000    5.850000
  Q     17.460000   12.040000    4.530000
  Q     18.850000   12.470000    4.550000
  Q     18.240000   11.910000    4.670000
  Q     18.460000   10.990000   13.720000
  Q     18.540000   10.740000   12.210000
  Q     18.490000   11.200000   12.900000
  Q     18.910000   13.420000   16.250000
  Q     18.760000   12.380000   17.140000
  Q     18.460000   12.880000   16.630000
  Q      6.090000    7.710000    0.850000
  Q      7.520000    7.820000    1.200000
  Q      6.900000    7.670000    0.660000
  Q      6.960000    3.510000   16.920000
  Q      5.550000    3.290000   16.290000
  Q      6.190000    3.130000   16.800000
  Q      1.240000   11.290000   13.340000
  Q      1.820000   10.160000   12.680000
  Q      1.650000   10.600000   13.350000
  Q     10.720000   22.480000    7.010000
  Q     11.510000   21.230000    6.860000
  Q     10.810000   21.650000    6.900000
  Q     18.110000   13.240000    9.200000
  Q     16.740000   13.930000    9.120000
  Q     17.380000   13.570000    9.530000
  Q      9.360000    9.400000   16.310000
  Q      7.850000    9.230000   16.210000
  Q      8.640000    8.980000   16.270000
  Q     14.560000    9.620000   18.790000
  Q     14.360000   11.050000   19.030000
  Q     14.730000   10.320000   19.150000
  Q     12.850000    5.130000    6.360000
  Q     11.790000    6.190000    6.660000
  Q     12.560000    5.900000    6.550000
  Q      7.680000   17.810000    6.840000
  Q      8.050000   19.280000    7.080000
  Q      8.180000   18.450000    7.080000
  Q      6.050000   19.990000    5.560000
  Q      5.770000   18.470000    5.790000
  Q      5.730000   19.220000    5.370000
  Q     11.210000   18.240000   11.910000
  Q     11.080000   19.610000   11.330000
  Q     10.890000   19.000000   11.860000
  Q     17.730000   18.160000    9.820000
  Q     18.870000   18.050000    8.880000
  Q     18.380000   17.790000    9.470000
  Q     14.590000   18.110000    2.110000
  Q     14.770000   16.550000    1.800000
  Q     14.400000   17.270000    2.030000
  Q     13.050000    6.910000    4.330000
  Q     12.200000    6.600000    3.100000
  Q     12.900000    6.850000    3.510000
  Q     12.380000    3.000000    6.930000
  Q     12.610000    3.110000    5.370000
  Q     12.680000    3.330000    6.180000
  Q     17.670000   16.170000    5.670000
  Q     19.050000   16.620000    6.170000
  Q     18.420000   16.560000    5.620000
  Q     14.800000    9.350000   21.090000
  Q     14.410000    9.560000   22.600000
  Q     14.320000    9.290000   21.770000
  Q      0.690000   10.290000    5.940000
  Q      1.790000   10.940000    6.790000
  Q      1.010000   10.740000    6.600000
  Q      5.210000    6.090000   16.050000
  Q      5.010000    6.290000   14.600000
  Q      5.450000    6.340000   15.290000
  Q     12.280000    1.220000   13.870000
  Q     11.170000    0.170000   14.310000
  Q     11.510000    0.950000   14.110000
  Q     15.000000    4.700000   11.260000
  Q     15.820000    3.390000   11.200000
  Q     15.530000    4.080000   11.540000
  Q     13.110000    7.650000   21.730000
  Q     12.100000    7.410000   20.640000
  Q     12.490000    7.230000   21.350000
  Q     13.960000   17.380000    4.020000
  Q     13.080000   16.890000    5.110000
  Q     13.750000   17.270000    4.810000
  Q     10.420000   20.000000   15.440000
  Q     10.300000   19.860000   13.790000
  Q     10.310000   20.250000   14.600000
  Q     16.540000   10.560000    1.230000
  Q     17.720000   11.320000    0.500000
  Q     17.020000   11.240000    0.970000
  Q      8.540000    2.650000    5.960000
  Q      7.400000    2.710000    6.980000
  Q      8.020000    3.040000    6.530000
  Q      2.500000   15.620000   12.960000
  Q      1.590000   15.780000   11.780000
  Q      2.340000   15.620000   12.140000
  Q     16.930000   12.310000   12.390000
  Q     16.310000   13.300000   11.500000
  Q     16.260000   12.700000   12.070000
  Q     14.510000    1.960000    5.710000
  Q     14.190000    1.500000    4.180000
  Q     14.330000    1.400000    5.050000
  Q      8.060000    7.380000    3.960000
  Q      9.070000    6.380000    3.410000
  Q      8.430000    6.650000    3.880000
  Q     19.670000    7.730000    9.490000
  Q     20.110000    6.940000    8.300000
  Q     20.080000    7.620000    8.780000
  Q      4.800000    4.650000    7.310000
  Q      3.340000    5.210000    7.700000
  Q      3.950000    4.650000    7.500000
  Q     16.750000   17.390000   19.590000
  Q     16.600000   15.970000   19.060000
  Q     16.340000   16.750000   19.250000
  Q      4.170000   18.100000   11.190000
  Q      3.080000   17.090000   11.010000
  Q      3.560000   17.750000   10.780000
  Q      2.290000   10.930000   16.830000
  Q      1.770000   10.170000   15.540000
  Q      1.920000   10.310000   16.400000
  Q     12.060000    2.450000   18.440000
  Q     12.510000    3.840000   18.220000
  Q     12.340000    3.040000   17.970000
  Q     15.360000   18.560000   12.610000
  Q     16.430000   17.460000   12.590000
  Q     15.760000   17.910000   12.290000
  Q      1.390000    6.590000    9.880000
  Q      0.000000    7.270000    9.610000
  Q      0.850000    7.240000    9.710000
  Q     15.360000   10.190000    3.130000
  Q     14.880000    8.790000    2.770000
  Q     15.040000    9.610000    2.600000
  Q     11.230000   10.050000   19.400000
  Q     12.020000   11.390000   19.610000
  Q     11.360000   10.910000   19.350000
  Q     12.820000   12.920000    3.040000
  Q     14.130000   13.660000    2.520000
  Q     13.630000   13.280000    3.130000
  Q     11.160000    3.010000   16.230000
  Q     10.540000    2.690000   14.860000
  Q     10.600000    3.090000   15.580000
  Q      6.790000   15.950000    9.560000
  Q      5.290000   16.510000    9.660000
  Q      5.920000   15.910000    9.630000
  Q      8.470000   17.250000    8.760000
  Q      8.480000   16.980000   10.300000
  Q      8.480000   16.770000    9.470000
  Q     14.170000    2.290000   13.630000
  Q     13.980000    1.630000   12.330000
  Q     14.000000    1.630000   13.170000
  Q      7.460000   14.330000    1.690000
  Q      7.140000   14.660000    0.290000
  Q      7.270000   14.120000    0.910000
  Q     15.500000    4.070000    4.040000
  Q     16.760000    4.810000    4.090000
  Q     16.100000    4.490000    4.420000
  Q      6.560000   10.810000    6.350000
  Q      6.590000    9.640000    5.360000
  Q      6.260000   10.110000    6.000000
  Q      9.130000   16.100000   16.360000
  Q      7.920000   16.650000   17.250000
  Q      8.310000   16.230000   16.570000
  Q      5.650000   16.870000    7.400000
  Q      6.220000   16.050000    6.190000
  Q      6.130000   16.730000    6.720000
  Q     14.630000    4.210000   13.390000
  Q     13.480000    4.530000   14.400000
  Q     14.100000    4.100000   14.080000
  Q     10.790000    4.480000   19.910000
  Q      9.410000    4.170000   19.340000
  Q     10.050000    4.680000   19.540000
  Q      6.110000    5.620000   19.700000
  Q      6.930000    6.560000   20.720000
  Q      6.600000    6.270000   19.940000
  Q      1.230000    9.120000   10.550000
  Q      0.810000   10.660000   10.410000
  Q      1.310000    9.980000   10.630000
  Q      9.550000   14.950000    0.660000
  Q     10.510000   14.970000    1.890000
  Q     10.260000   14.750000    1.110000
  Q      6.590000    6.200000    7.480000
  Q      7.270000    4.860000    7.170000
  Q      6.680000    5.360000    7.480000
  Q     15.490000    3.540000    7.830000
  Q     14.450000    4.460000    8.140000
  Q     15.000000    3.900000    8.360000
  Q      3.310000    7.210000    7.100000
  Q      2.040000    7.460000    7.870000
  Q      2.550000    7.030000    7.380000
  Q      3.170000    5.370000   16.840000
  Q      4.060000    5.120000   18.230000
  Q      3.880000    5.290000   17.380000
  Q     15.020000    7.900000    8.110000
  Q     13.860000    6.940000    7.710000
  Q     14.510000    7.240000    8.190000
  Q     12.160000   16.350000    8.180000
  Q     12.150000   17.400000    7.010000
  Q     12.400000   17.050000    7.750000
  Q     14.010000    1.160000   10.110000
  Q     14.270000    2.560000    9.570000
  Q     13.910000    1.990000   10.070000
  Q     10.710000   15.650000    4.360000
  Q      9.260000   15.530000    3.730000
  Q     10.060000   15.720000    3.790000
  Q      9.200000    1.030000   10.820000
  Q      7.940000    0.820000    9.920000
  Q      8.470000    1.250000   10.420000
  Q     19.750000   15.020000    8.120000
  Q     20.210000   13.610000    7.580000
  Q     19.890000   14.170000    8.150000
  Q     17.300000    7.990000   17.150000
  Q     16.650000    7.110000   16.090000
  Q     17.240000    7.610000   16.420000
  Q     10.840000   18.310000    3.910000
  Q     10.550000   17.770000    2.510000
  Q     10.570000   18.340000    3.130000
  Q     14.310000   17.440000    8.980000
  Q     15.220000   17.680000   10.270000
  Q     15.020000   17.690000    9.440000
  Q      4.230000    9.550000    8.690000
  Q      3.600000   10.580000    9.650000
  Q      4.220000   10.260000    9.140000
  Q      3.590000    2.660000   12.050000
  Q      4.230000    4.050000   12.350000
  Q      3.640000    3.430000   12.390000
  Q     18.280000   11.280000    6.710000
  Q     19.010000   10.770000    8.000000
  Q     18.340000   10.970000    7.510000
  Q     12.850000    5.360000   17.350000
  Q     12.360000    5.920000   18.720000
  Q     12.910000    5.520000   18.200000
  Q      9.830000    5.490000    1.680000
  Q     10.500000    4.850000    2.970000
  Q     10.270000    5.490000    2.430000
  Q     15.970000   13.910000   19.920000
  Q     15.350000   12.820000   20.840000
  Q     15.350000   13.550000   20.390000
  Q      5.470000    8.690000   17.740000
  Q      5.450000    7.650000   18.860000
  Q      5.270000    8.400000   18.520000
  Q     16.620000    3.620000    6.170000
  Q     17.670000    2.740000    6.760000
  Q     16.870000    2.980000    6.620000
  Q     14.630000   21.280000   13.740000
  Q     14.130000   20.000000   14.410000
  Q     14.580000   20.440000   13.810000
  Q     11.860000    2.600000    2.690000
  Q     11.010000    2.550000    3.960000
  Q     11.660000    2.760000    3.480000
  Q      7.950000    9.740000    3.510000
  Q      6.560000    9.880000    3.270000
  Q      7.190000    9.480000    3.560000
  Q     13.990000   13.300000   18.840000
  Q     13.900000   12.770000   17.440000
  Q     13.610000   12.920000   18.210000
  Q      7.050000   18.060000   18.700000
  Q      6.350000   16.710000   18.750000
  Q      7.010000   17.240000   18.750000
  Q     14.860000   11.240000    5.220000
  Q     14.840000   12.370000    4.290000
  Q     15.220000   11.790000    4.720000
  Q      2.640000    4.950000   11.130000
  Q      3.780000    5.550000   10.250000
  Q      3.050000    5.580000   10.670000
  Q     21.020000   12.970000   12.040000
  Q     20.230000   12.010000   12.840000
  Q     20.830000   12.550000   12.710000
  Q     18.130000    9.230000   10.410000
  Q     19.450000   10.040000   10.180000
  Q     18.860000    9.630000   10.670000
  Q      5.170000   19.740000   12.510000
  Q      6.440000   18.960000   12.070000
  Q      5.660000   19.320000   11.970000
  Q     15.510000    5.540000   16.780000
  Q     15.140000    5.120000   15.390000
  Q     15.360000    5.680000   16.010000
  Q     14.220000    7.290000   17.620000
  Q     14.520000    8.480000   16.670000
  Q     14.160000    8.090000   17.360000
  Q     18.530000   16.030000   10.930000
  Q     18.700000   14.560000   10.960000
  Q     18.810000   15.330000   11.230000
  Q     11.960000    1.970000    8.940000
  Q     10.810000    2.630000    8.360000
  Q     11.500000    2.240000    8.300000
  Q      8.180000   16.320000   20.250000
  Q      8.980000   15.000000   20.240000
  Q      8.420000   15.560000   20.550000
  Q     11.460000    4.880000   15.530000
  Q     11.810000    6.140000   14.870000
  Q     11.870000    5.570000   15.480000
  Q     13.010000   16.830000   12.670000
  Q     12.380000   16.100000   11.510000
  Q     12.440000   16.690000   12.110000
  Q     15.240000   15.610000    5.500000
  Q     15.980000   14.480000    4.710000
  Q     15.680000   14.890000    5.410000
  Q      5.710000   11.880000   19.490000
  Q      5.360000   10.430000   19.060000
  Q      5.200000   11.200000   19.390000
  Q     16.000000    7.530000    5.930000
  Q     15.490000    6.830000    4.580000
  Q     15.540000    7.430000    5.210000
  Q     17.190000    7.040000   11.000000
  Q     15.880000    7.230000   10.240000
  Q     16.640000    7.470000   10.520000
  Q     13.030000   17.160000   20.530000
  Q     14.220000   17.120000   19.690000
  Q     13.430000   17.260000   19.820000
  Q      8.670000    5.170000   14.880000
  Q      7.370000    5.640000   14.640000
  Q      8.080000    5.350000   14.400000
  Q      7.330000   20.480000    9.470000
  Q      6.060000   20.320000   10.250000
  Q      6.550000   20.700000    9.690000
  Q     18.690000    5.710000   11.810000
  Q     17.230000    5.280000   12.020000
  Q     17.910000    5.770000   12.080000
  Q     17.750000   10.730000   17.190000
  Q     16.830000   10.510000   18.420000
  Q     17.510000   10.400000   17.900000
  Q     20.440000    9.150000   12.320000
  Q     21.720000    9.590000   13.210000
  Q     20.930000    9.260000   13.040000
  Q     17.050000    6.440000    2.390000
  Q     18.380000    6.560000    3.150000
  Q     17.620000    6.260000    2.980000
  Q     13.020000   18.180000   16.040000
  Q     14.540000   18.310000   16.350000
  Q     13.840000   18.380000   15.880000
  Q      3.530000   12.820000   17.070000
  Q      3.690000   12.070000   18.440000
  Q      3.290000   12.350000   17.730000
  Q      8.740000   11.510000   20.690000
  Q      8.370000   12.800000   21.580000
  Q      8.690000   12.350000   20.910000
  Q      3.410000   11.990000    5.500000
  Q      4.250000   11.580000    6.720000
  Q      3.720000   12.060000    6.280000
  Q      5.180000   16.130000   20.650000
  Q      4.300000   15.710000   19.550000
  Q      5.030000   15.710000   19.940000
  Q     10.480000    3.620000   10.350000
  Q      9.280000    2.850000    9.840000
  Q      9.880000    3.460000    9.810000
  Q     10.940000   11.620000    2.260000
  Q     10.960000   12.890000    1.300000
  Q     11.290000   12.250000    1.830000
  Q     10.360000   18.630000    6.340000
  Q     11.710000   19.250000    5.920000
  Q     11.120000   18.610000    5.960000
  Q     -0.060000   13.360000    9.530000
  Q      1.260000   13.360000   10.420000
  Q      0.490000   13.130000   10.170000
  Q     11.970000   16.990000   18.330000
  Q     11.480000   16.050000   17.290000
  Q     11.700000   16.790000   17.580000
  Q      6.220000   13.830000   12.440000
  Q      6.030000   15.120000   11.530000
  Q      6.300000   14.670000   12.210000
  Q     13.570000   21.460000    5.860000
  Q     13.840000   20.030000    6.370000
  Q     13.320000   20.670000    6.140000
  Q     12.240000   18.840000    8.870000
  Q     12.900000   19.820000    9.940000
  Q     12.270000   19.470000    9.460000
  Q     19.730000    9.260000   14.470000
  Q     18.490000    8.670000   15.240000
  Q     19.050000    9.310000   14.980000
  Q     17.570000   18.540000    5.520000
  Q     16.700000   19.780000    5.900000
  Q     17.330000   19.350000    5.510000
  Q      8.030000   17.810000   13.040000
  Q      9.000000   18.590000   12.140000
  Q      8.260000   18.190000   12.340000
  Q     15.290000   18.560000    7.600000
  Q     14.780000   18.260000    6.270000
  Q     15.150000   18.730000    6.810000
  Q     17.310000    5.180000    8.870000
  Q     18.120000    4.930000    7.490000
  Q     17.960000    5.220000    8.280000
  Q      7.590000   13.220000   19.590000
  Q      6.320000   14.080000   19.320000
  Q      6.860000   13.430000   19.250000
  Q     18.040000   14.520000   19.070000
  Q     17.280000   14.160000   17.750000
  Q     17.360000   14.490000   18.530000
  Q      9.810000   20.850000    9.620000
  Q      9.650000   20.900000    8.170000
  Q      9.360000   20.810000    8.940000
  Q      5.140000   17.580000   15.680000
  Q      4.240000   17.850000   16.930000
  Q      4.830000   18.030000   16.360000
  Q     18.790000    8.850000    2.760000
  Q     19.790000    8.930000    1.330000
  Q     19.200000    8.610000    1.950000
  Q      5.750000    9.700000   12.900000
  Q      6.900000    8.570000   12.680000
  Q      6.090000    8.890000   12.850000
  Q     14.970000   16.240000   13.760000
  Q     13.960000   16.550000   14.800000
  Q     14.250000   16.150000   14.150000
  Q     12.460000   16.960000    0.890000
  Q     11.290000   16.380000    0.140000
  Q     11.820000   16.990000    0.370000
  Q      3.650000   13.650000    7.850000
  Q      4.420000   14.580000    8.960000
  Q      3.780000   14.180000    8.540000
  Q      9.030000    5.300000   17.510000
  Q      9.110000    4.120000   16.570000
  Q      8.720000    4.750000   16.950000
  Q      6.190000    5.030000   11.250000
  Q      6.080000    5.170000    9.680000
  Q      5.890000    5.330000   10.500000
  Q     11.940000   14.840000    6.160000
  Q     12.770000   14.760000    4.780000
  Q     12.220000   15.060000    5.370000
  Q     21.090000    9.410000    8.750000
  Q     21.620000   10.890000    8.750000
  Q     21.030000   10.270000    8.840000
  Q      3.390000    6.770000   12.480000
  Q      4.600000    7.590000   12.880000
  Q      3.990000    7.000000   12.970000
  Q     18.030000   15.950000   12.990000
  Q     18.070000   16.620000   14.390000
  Q     17.710000   16.210000   13.730000
  Q      4.040000   13.070000   14.930000
  Q      4.930000   13.910000   15.860000
  Q      4.260000   13.800000   15.350000
  Q      6.960000   18.690000    4.080000
  Q      8.390000   18.490000    3.680000
  Q      7.580000   18.340000    3.660000
  Q      5.980000   12.320000    2.530000
  Q      4.560000   11.600000    2.890000
  Q      5.420000   11.690000    2.800000
  Q      9.790000    8.760000   -0.100000
  Q     10.640000    7.710000    0.750000
  Q     10.000000    8.240000    0.560000
  Q      5.560000    5.180000    4.250000
  Q      6.990000    4.960000    3.760000
  Q      6.160000    4.780000    3.860000
  Q      9.990000   15.950000   13.820000
  Q     11.200000   16.750000   13.590000
  Q     10.580000   16.470000   14.040000
  Q      3.480000   13.330000   10.260000
  Q      3.120000   14.030000   11.520000
  Q      3.430000   13.370000   11.090000
  Q      3.460000   10.730000   14.280000
  Q      4.600000   10.430000   15.280000
  Q      4.150000   10.920000   14.720000
  Q      5.670000    7.860000    8.240000
  Q      5.180000    8.330000    6.870000
  Q      5.190000    7.820000    7.540000
  Q     11.780000    0.380000   11.140000
  Q     11.000000    0.900000   12.220000
  Q     11.060000    0.510000   11.500000
  Q      7.190000    3.970000   13.310000
  Q      6.300000    2.870000   12.640000
  Q      6.550000    3.670000   12.820000
  Q     17.490000    7.230000    7.790000
  Q     17.450000    8.800000    7.770000
  Q     17.290000    8.010000    7.510000
  Q      7.460000    9.130000   20.690000
  Q      8.430000    9.010000   19.590000
  Q      8.160000    9.340000   20.300000
  Q     18.310000    8.690000    5.330000
  Q     18.800000    9.790000    4.350000
  Q     18.770000    9.010000    4.690000
  Q     10.630000    7.640000   18.750000
  Q     12.050000    8.410000   18.440000
  Q     11.430000    7.990000   18.910000
  Q     13.870000    6.960000   11.340000
  Q     14.120000    6.660000    9.830000
  Q     14.130000    6.490000   10.650000
  Q     17.120000   12.870000    2.230000
  Q     18.210000   13.850000    2.820000
  Q     17.400000   13.560000    2.650000
  Q      9.290000   19.020000   18.030000
  Q     10.690000   18.430000   17.670000
  Q     10.090000   19.040000   17.760000
  Q     19.350000   15.250000    4.350000
  Q     20.540000   14.670000    3.510000
  Q     19.770000   14.680000    3.880000
  Q     14.690000    9.500000   12.040000
  Q     15.810000    8.460000   12.250000
  Q     15.130000    8.880000   12.460000
  Q     13.360000   10.870000   21.450000
  Q     12.490000   12.120000   21.770000
  Q     12.990000   11.630000   21.280000
  Q      8.100000    6.980000   18.840000
  Q      8.710000    7.540000   17.460000
  Q      8.700000    7.250000   18.280000
  Q     15.610000    7.760000    0.900000
  Q     14.740000    6.770000    1.520000
  Q     15.460000    7.030000    1.280000
  Q     10.070000   13.360000   19.530000
  Q     10.130000   14.150000   18.100000
  Q     10.030000   14.060000   18.980000
  Q      7.320000   16.260000    3.230000
  Q      7.040000   15.000000    4.100000
  Q      7.320000   15.420000    3.400000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   19.048439   20.409042   23.394810
   1 H     1.0000    0     1.008   19.653152   18.651597   24.396364
   2 H     1.0000    0     1.008   17.215405   19.898816   22.827892
   3 C     6.0000    0    12.011   20.371248   21.335008   21.146035
   4 H     1.0000    0     1.008   19.199618   22.941275   20.295659
   5 H     1.0000    0     1.008   22.223179   22.204282   21.618467
   6 C     6.0000    0    12.011   20.862577   19.294104   19.199618
   7 H     1.0000    0     1.008   19.010645   18.576008   18.746083
   8 H     1.0000    0     1.008   22.128693   17.687837   19.861022
   9 C     6.0000    0    12.011   21.694056   20.314556   16.554001
  10 H     1.0000    0     1.008   20.201172   21.580672   15.854802
  11 H     1.0000    0     1.008   22.034207   18.935056   15.136706
  12 O     8.0000    0    15.999   23.942830   21.901926   16.667385
  13 H     1.0000    0     1.008   23.886138   23.489296   15.703624
  14 O     8.0000    0    15.999   18.859467   22.393255   25.360125
  15 H     1.0000    0     1.008   20.503529   22.374357   26.021529
  16 O     8.0000    0    15.999   23.678268   21.202727   28.100228
  17 H     1.0000    0     1.008   24.774310   22.487741   27.419926
  18 H     1.0000    0     1.008   24.963282   20.012200   28.553762
  19 O     8.0000    0    15.999   14.116254   21.769645   28.175817
  20 H     1.0000    0     1.008   15.590241   22.185385   27.249851
  21 H     1.0000    0     1.008   13.606028   23.186940   29.063988
  22 O     8.0000    0    15.999   20.560220   17.668939   10.620261
  23 H     1.0000    0     1.008   22.355460   17.650042   10.450186
  24 H     1.0000    0     1.008   19.917713   15.987083   10.884823
  25 O     8.0000    0    15.999   18.216960   21.883029   11.754097
  26 H     1.0000    0     1.008   18.330343   22.468844    9.977754
  27 H     1.0000    0     1.008   18.897261   20.238967   11.772994
  28 O     8.0000    0    15.999   20.012200   13.851693   22.053104
  29 H     1.0000    0     1.008   19.180720   13.757206   20.427940
  30 H     1.0000    0     1.008   18.557111   14.116254   23.111351
  31 O     8.0000    0    15.999   28.912810   23.678268   30.802536
  32 H     1.0000    0     1.008   28.364789   23.961727   29.139577
  33 H     1.0000    0     1.008   30.613563   24.320775   30.745844
  34 O     8.0000    0    15.999   20.049994   20.314556   31.463940
  35 H     1.0000    0     1.008   21.599570   20.673604   30.613563
  36 H     1.0000    0     1.008   20.427940   20.635809   33.221385
  37 O     8.0000    0    15.999   29.139577   20.144481   15.061117
  38 H     1.0000    0     1.008   30.821433   20.390145   15.514652
  39 H     1.0000    0     1.008   28.497070   19.558665   16.610693
  40 O     8.0000    0    15.999   13.606028   23.300323   13.851693
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  42 H     1.0000    0     1.008   13.322569   22.525536   15.495754
  43 O     8.0000    0    15.999   23.016864   27.155365   14.891042
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  45 H     1.0000    0     1.008   24.774310   26.815214   15.136706
  46 O     8.0000    0    15.999   24.169597   12.585576   25.001077
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  54 H     1.0000    0     1.008   14.078460   27.419926   30.783639
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  58 O     8.0000    0    15.999   28.175817   25.870351   15.344576
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  66 H     1.0000    0     1.008   11.036001   16.062672   29.120680
  67 O     8.0000    0    15.999   28.364789   18.216960   29.101782
  68 H     1.0000    0     1.008   29.007296   17.820117   27.438823
  69 H     1.0000    0     1.008   29.290755   19.634255   29.782084
  70 O     8.0000    0    15.999   20.711398   28.213611   19.369693
  71 H     1.0000    0     1.008   20.163378   27.949050   21.164933
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 328 Q     0.6645    0     0.000    7.993542   18.046885   16.421720
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 343 Q     0.6645    0     0.000   30.178926   26.286091   37.643345
 344 Q     0.6645    0     0.000   29.007296   24.226289   39.381893
 345 Q    -1.3290    0     0.000   29.007296   25.605789   38.531516
 346 Q     0.6645    0     0.000   10.336802   16.421720   33.523742
 347 Q     0.6645    0     0.000   10.299007   14.456405   35.640235
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 359 Q     0.6645    0     0.000   12.396603   18.670494    6.179404
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 434 Q     0.6645    0     0.000   34.733166   12.396603    5.952637
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 484 Q     0.6645    0     0.000   28.893913   35.073317   14.361919
 485 Q     0.6645    0     0.000   27.930152   34.506399   11.848583
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 491 Q     0.6645    0     0.000   11.943069   26.607344   36.509509
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 493 Q     0.6645    0     0.000   34.090659   27.438823   36.037077
 494 Q     0.6645    0     0.000   32.654468   26.758522   33.542639
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 496 Q     0.6645    0     0.000   18.538213   39.400790   18.179165
 497 Q     0.6645    0     0.000   18.235857   39.495276   15.439063
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 499 Q     0.6645    0     0.000    9.713192   33.221385   29.630906
 500 Q     0.6645    0     0.000    8.012439   33.731611   31.993063
 501 Q    -1.3290    0     0.000    9.127377   34.071762   30.915920
 502 Q     0.6645    0     0.000   35.507954   16.724076    5.215644
 503 Q     0.6645    0     0.000   37.397680   16.875254    2.513336
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 505 Q     0.6645    0     0.000   10.865925   18.330343   24.377467
 506 Q     0.6645    0     0.000   13.039110   16.194953   23.961727
 507 Q    -1.3290    0     0.000   11.508432   16.799665   24.282981
 508 Q     0.6645    0     0.000   28.289200   30.689152   26.002632
 509 Q     0.6645    0     0.000   26.380577   31.274968   27.967947
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 511 Q     0.6645    0     0.000   23.545988   32.049755    1.681856
 512 Q     0.6645    0     0.000   21.335008   30.953714    0.264562
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 515 Q     0.6645    0     0.000    8.352590   27.552207   16.931946
 516 Q    -1.3290    0     0.000    7.143165   26.796317   16.138261
 517 Q     0.6645    0     0.000   17.064227   10.015549   33.089105
 518 Q     0.6645    0     0.000   17.215405    7.785672   31.312762
 519 Q    -1.3290    0     0.000   16.478412    8.976199   32.030858
 520 Q     0.6645    0     0.000   11.697405    9.505322   21.259419
 521 Q     0.6645    0     0.000   11.489535    9.769884   18.292549
 522 Q    -1.3290    0     0.000   11.130487   10.072240   19.842124
 523 Q     0.6645    0     0.000   22.563330   28.043536   11.640713
 524 Q     0.6645    0     0.000   24.131803   27.892358    9.032891
 525 Q    -1.3290    0     0.000   23.092453   28.459276   10.147829
 526 Q     0.6645    0     0.000   39.854324   17.782323   16.535104
 527 Q     0.6645    0     0.000   40.855879   20.579118   16.535104
 528 Q    -1.3290    0     0.000   39.740941   19.407487   16.705179
 529 Q     0.6645    0     0.000    6.406172   12.793446   23.583782
 530 Q     0.6645    0     0.000    8.692740   14.343021   24.339673
 531 Q    -1.3290    0     0.000    7.540007   13.228083   24.509748
 532 Q     0.6645    0     0.000   34.071762   30.141132   24.547542
 533 Q     0.6645    0     0.000   34.147351   31.407248   27.193159
 534 Q    -1.3290    0     0.000   33.467050   30.632461   25.945940
 535 Q     0.6645    0     0.000    7.634494   24.698721   28.213611
 536 Q     0.6645    0     0.000    9.316350   26.286091   29.971056
 537 Q    -1.3290    0     0.000    8.050233   26.078221   29.007296
 538 Q     0.6645    0     0.000   13.152494   35.318981    7.710083
 539 Q     0.6645    0     0.000   15.854802   34.941036    6.954192
 540 Q    -1.3290    0     0.000   14.324124   34.657577    6.916398
 541 Q     0.6645    0     0.000   11.300562   23.281426    4.781007
 542 Q     0.6645    0     0.000    8.617151   21.920823    5.461309
 543 Q    -1.3290    0     0.000   10.242316   22.090899    5.291233
 544 Q     0.6645    0     0.000   18.500419   16.554001   -0.188973
 545 Q     0.6645    0     0.000   20.106686   14.569788    1.417295
 546 Q    -1.3290    0     0.000   18.897261   15.571343    1.058247
 547 Q     0.6645    0     0.000   10.506877    9.788781    8.031336
 548 Q     0.6645    0     0.000   13.209186    9.373042    7.105370
 549 Q    -1.3290    0     0.000   11.640713    9.032891    7.294343
 550 Q     0.6645    0     0.000   18.878364   30.141132   26.116015
 551 Q     0.6645    0     0.000   21.164933   31.652913   25.681378
 552 Q    -1.3290    0     0.000   19.993302   31.123789   26.531755
 553 Q     0.6645    0     0.000    6.576247   25.190049   19.388590
 554 Q     0.6645    0     0.000    5.895946   26.512858   21.769645
 555 Q    -1.3290    0     0.000    6.481761   25.265638   20.957063
 556 Q     0.6645    0     0.000    6.538452   20.276761   26.985289
 557 Q     0.6645    0     0.000    8.692740   19.709844   28.875015
 558 Q    -1.3290    0     0.000    7.842363   20.635809   27.816769
 559 Q     0.6645    0     0.000   10.714747   14.853247   15.571343
 560 Q     0.6645    0     0.000    9.788781   15.741419   12.982419
 561 Q    -1.3290    0     0.000    9.807679   14.777658   14.248535
 562 Q     0.6645    0     0.000   22.260974    0.718096   21.051549
 563 Q     0.6645    0     0.000   20.786987    1.700754   23.092453
 564 Q    -1.3290    0     0.000   20.900371    0.963760   21.731851
 565 Q     0.6645    0     0.000   13.587131    7.502213   25.152255
 566 Q     0.6645    0     0.000   11.905275    5.423514   23.886138
 567 Q    -1.3290    0     0.000   12.377706    6.935295   24.226289
 568 Q     0.6645    0     0.000   33.051310   13.662720   14.720967
 569 Q     0.6645    0     0.000   32.975721   16.629590   14.683172
 570 Q    -1.3290    0     0.000   32.673365   15.136706   14.191843
 571 Q     0.6645    0     0.000   14.097357   17.253200   39.098434
 572 Q     0.6645    0     0.000   15.930391   17.026432   37.019735
 573 Q    -1.3290    0     0.000   15.420165   17.650042   38.361441
 574 Q     0.6645    0     0.000   34.600886   16.421720   10.072240
 575 Q     0.6645    0     0.000   35.526851   18.500419    8.220309
 576 Q    -1.3290    0     0.000   35.470160   17.026432    8.862816
 577 Q     0.6645    0     0.000   20.087789   14.437508   35.432365
 578 Q     0.6645    0     0.000   22.771200   15.892597   34.846550
 579 Q    -1.3290    0     0.000   21.599570   15.098912   35.734721
 580 Q     0.6645    0     0.000   26.210501   13.152494   21.429494
 581 Q     0.6645    0     0.000   26.682933   12.585576   18.576008
 582 Q    -1.3290    0     0.000   26.701830   12.264323   20.125583
 583 Q     0.6645    0     0.000   32.352111   24.320775    4.214089
 584 Q     0.6645    0     0.000   34.411913   26.172707    5.329028
 585 Q    -1.3290    0     0.000   32.881235   25.624686    5.007774
 586 Q     0.6645    0     0.000   17.555556   35.942591   34.071762
 587 Q     0.6645    0     0.000   20.201172   34.827653   33.391461
 588 Q    -1.3290    0     0.000   19.067337   35.980386   33.561536
 589 Q     0.6645    0     0.000   36.566201   28.818324    8.220309
 590 Q     0.6645    0     0.000   38.814975   27.722282    6.632939
 591 Q    -1.3290    0     0.000   37.359886   27.741180    7.332137
 592 Q     0.6645    0     0.000   27.760077   17.952398   22.752303
 593 Q     0.6645    0     0.000   29.876570   15.987083   23.149145
 594 Q    -1.3290    0     0.000   28.591556   16.780768   23.545988
 595 Q     0.6645    0     0.000   25.246741   20.541323   40.534626
 596 Q     0.6645    0     0.000   23.602679   22.903481   41.139338
 597 Q    -1.3290    0     0.000   24.547542   21.977515   40.213372
 598 Q     0.6645    0     0.000   15.306782   13.190288   35.602440
 599 Q     0.6645    0     0.000   16.459515   14.248535   32.994618
 600 Q    -1.3290    0     0.000   16.440617   13.700514   34.544194
 601 Q     0.6645    0     0.000   29.498625   14.664275    1.700754
 602 Q     0.6645    0     0.000   27.854563   12.793446    2.872384
 603 Q    -1.3290    0     0.000   29.215166   13.284775    2.418849
 604 Q     0.6645    0     0.000   19.029542   25.246741   36.906351
 605 Q     0.6645    0     0.000   19.142926   26.739625   34.204043
 606 Q    -1.3290    0     0.000   18.953953   26.569549   35.867002
 607 Q     0.6645    0     0.000   13.832795   30.726947    6.103815
 608 Q     0.6645    0     0.000   13.303672   28.345892    7.747877
 609 Q    -1.3290    0     0.000   13.832795   29.139577    6.425069

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.117228714275     0.00000000     0.00000000
 H      1   2   0     1.050618865241   100.71827909     0.00000000
 C      1   2   3     1.464991467552   121.79651381   241.91426111
 H      4   1   2     1.144290172989   107.99897691   170.50954410
 H      4   1   2     1.111080555135   112.15741311   285.73477605
 C      4   1   2     1.514892735477   113.31866359    47.36683126
 H      7   4   1     1.078146557755   104.27764077    58.19643941
 H      7   4   1     1.137497252744   115.12663590   297.70290080
 C      7   4   1     1.563713528751   114.25703674   166.63813073
 H     10   7   4     1.099954544515   108.02404681   301.72787244
 H     10   7   4     1.061979284167   116.27006462   180.67719475
 O     10   7   4     1.457840869231   113.06750042    56.77275564
 H     13  10   7     0.983158176490   116.48972467   225.60144106
 O      1   2   3     1.481249472574   106.04139790   113.18154860
 H     15   1   2     0.937816613203   101.06049133    57.65413083
 O     16  15   1     2.101618423977   160.06206402   283.11642165
 H     17  16  15     0.963535157636    94.44101467   174.96216024
 H     17  16  15     0.957548954362   153.24790758    58.54825225
 O     15   1   2     2.937532978538   109.52281568   281.57458858
 H     20  15   1     0.947048045244     7.12535425   228.54471096
 H     20  15   1     0.925364792933   114.57515727   198.70752920
 O     12  10   7     2.601807064330   140.79927323   122.69526958
 H     23  12  10     0.954306030579    77.92988003   130.88893429
 H     23  12  10     0.962964173788   102.14003880   239.90686880
 O     11  10   7     2.415988410568   130.88976238   225.68769837
 H     26  11  10     0.991614844584   147.76185684   282.58353069
 H     26  11  10     0.941594392507    76.29685365    20.95051597
 O      9   7   4     2.592469864820   117.92658224    88.63912931
 H     29   9   7     0.967315873952    80.74537302    60.64198372
 H     29   9   7     0.962340895941   119.48105930   325.18044842
 O     18  17  16     2.897775008519   112.18288363   154.61687141
 H     32  18  17     0.938616002421    38.93158848   168.80010032
 H     32  18  17     0.962548700067   139.83445503   153.65728797
 O     17  16  15     2.660018796926    79.94330862   319.10982854
 H     35  17  16     0.954463199919    13.88518896   206.34298994
 H     35  17  16     0.966333275842   117.61544224   216.84292950
 O     13  10   7     3.024880162916   123.59933404   103.92348237
 H     38  13  10     0.930913529819   138.91979584   213.89033075
 H     38  13  10     0.940265919833    61.80742806   284.82233021
 O     26  11  10     2.783558873098    92.32909188   146.92489595
 H     41  26  11     0.974730732049    10.03647342    49.76698967
 H     41  26  11     0.973396116697   112.21001192   327.37220666
 O     14  13  10     2.039632319807   158.26354953    79.73847254
 H     44  14  13     0.970669871790    74.23798468   349.37263068
 H     44  14  13     0.956138065344    64.71691435   113.90049968
 O     29   9   7     2.778938646318    95.62143322   208.42150082
 H     47  29   9     0.981478476585   131.21801791    40.45149103
 H     47  29   9     0.968452373635    18.34470018    25.28330678
 O     47  29   9     3.186063401755    68.24421097   211.90185531
 H     50  47  29     1.001848291909    61.86229549   336.74618569
 H     50  47  29     0.970927391724    44.18717311   126.49279806
 O     22  20  15     1.821922061999   173.11931192   308.75025734
 H     53  22  20     0.973550204150   106.59882802   297.58948990
 H     53  22  20     0.961249187256   118.37877623    55.32889260
 O     15   1   2     2.817197188697   118.14484683   180.67963299
 H     56  15   1     0.948367017562   120.26361719    89.41876589
 H     56  15   1     0.972676719162    13.15620073   146.52063838
 O     46  44  14     1.871389857833   173.64150842    53.91183081
 H     59  46  44     1.011582918005   105.63824707    69.79866778
 H     59  46  44     0.956399498118   112.04939875   317.47462223
 O     27  26  11     2.818669899084   127.68861611   113.25031348
 H     62  27  26     0.951840322743   166.46397892   349.01559112
 H     62  27  26     0.968194195397    66.84511210   328.97171709
 O     20  15   1     2.862691041660   135.80312692    40.60518410
 H     65  20  15     0.982649479723    12.24735672   292.18417016
 H     65  20  15     0.976678043165   120.98065831   317.04042732
 O     19  17  16     2.055869645673   163.97512403   114.62861962
 H     68  19  17     0.966488489326   106.25861823   293.22988085
 H     68  19  17     0.965505049184    97.93144798    46.02447781
 O     45  44  14     1.904809701781   140.37891423   146.10590132
 H     71  45  44     1.003095209838   146.86521675   208.29130835
 H     71  45  44     0.972111104761   104.45445092    80.94304995
 O     36  35  37     2.780107911575    95.37576519   289.50703833
 H     74  36  35     0.997847683767    82.22901442    91.57146176
 H     74  36  35     0.942920993509    37.94702974   309.55843599
 O     40  38  13     2.048536062655   152.66586343   292.24793083
 H     77  40  38     0.951735257306    71.49186412    66.28003404
 H     77  40  38     0.947839648886    84.87051024   328.63125881
 O     25  23  12     1.860537556729   173.87396452   357.64590934
 H     80  25  23     0.947945146092   127.65310051    30.35975502
 H     80  25  23     0.993629709701   105.23516045   155.99424215
 O     33  32  18     1.703320286969   163.20897419    81.15138992
 H     83  33  32     0.989848473252   106.16861028    38.90993607
 H     83  33  32     1.010841233825    97.00224712   150.66744335
 O     43  41  26     1.988391309577   170.00206280   332.80824772
 H     86  43  41     0.945198391873   119.41692273   151.06416467
 H     86  43  41     0.971750996912    77.64906370   260.47199605
 O     31  29   9     1.786337034269   165.26113096   296.46635114
 H     89  31  29     0.988483687271    81.61798388   231.14538300
 H     89  31  29     0.926606712689   141.28376530   338.22107726
 O     24  23  12     2.140911021038   156.81630882   341.45602142
 H     92  24  23     0.944510455209    94.80835856   154.38608531
 H     92  24  23     1.029077256575   147.10865328    24.76522338
 O     87  86  43     1.982674960754   158.71607341   109.07884460
 H     95  87  86     0.976165969495   146.97393812   101.65501906
 H     95  87  86     0.981274681218   102.76879306   320.07693313
 O     81  80  25     1.956578646515   159.34414529   339.13833241
 H     98  81  80     0.962652585308   105.80501595   117.16986459
 H     98  81  80     0.967935948294   103.82975694   223.89717374
 Q     55  53  22     2.331437324914   125.97216528   100.57553443
 Q    101  55  53     1.527907065237   100.54641249   329.97201886
 Q    101  55  53     0.832646383527   120.39505369   348.58533828
 Q     99  98  81     2.462884487750   147.28480771   225.27553455
 Q    104  99  98     1.495794103478    85.27751021    61.85428611
 Q    104  99  98     0.819390017025    67.80019924    80.30886802
 Q     60  59  46     5.719763981145   156.85961265   307.62454344
 Q    107  60  59     1.653511415141   143.64657723    33.97075963
 Q    107  60  59     0.872238499494   127.32490644    47.08557946
 Q    102 101  55     3.087733796816   112.33692954    80.48465193
 Q    110 102 101     1.676931721925   104.27441303    81.83245093
 Q    110 102 101     0.884364178379   120.49938032    95.49725220
 Q     41  26  11     1.965324400703   109.36869661   127.05641679
 Q    113  41  26     1.452480636704   110.96999877   106.88591000
 Q    114 113  41     0.799124520960    26.96766310   200.32370247
 Q     60  59  46     3.967089613306   131.82257425   233.41534143
 Q    116  60  59     1.455128860273   110.99017299   250.38541360
 Q    116  60  59     0.803056660517   118.78625509   280.21067870
 Q     69  68  19     3.570112043060   114.55315921   118.21542990
 Q    119  69  68     1.532644772933   101.24275763   192.82975246
 Q    120 119  69     0.830782763423    24.25459269   116.72024693
 Q     34  32  18     2.765320957864   170.67748747   255.97821539
 Q    122  34  32     1.377025780441    74.83266195   326.64104368
 Q    123 122  34     0.774661216275    29.44904278     2.05724777
 Q     63  62  64     4.517798136261   117.08586550   113.66761890
 Q    125  63  62     1.476312974948    21.70280300   208.16242838
 Q    125  63  62     0.832946576918    43.07241348   172.65537534
 Q     90  89  31     5.103312649642   137.37530294   151.08450229
 Q    128  90  89     1.559935896119    95.79281592   110.30349954
 Q    129 128  90     0.833846508657    23.97742149   169.96557609
 Q     97  95  87     4.012380839352   136.02055466   137.92823987
 Q    131  97  95     1.431397918121    67.31275327   278.31653121
 Q    131  97  95     0.802683000941    71.62627123   308.31922868
 Q     73  71  45     7.690416113579   119.97460959   276.12245583
 Q    134  73  71     1.486304141150    45.82589543    41.43751711
 Q    135 134  73     0.817312669668    26.83043781    44.75749227
 Q     39  38  13     3.197280094080   136.47489386   322.15059899
 Q    137  39  38     1.536033853794    79.97759580     3.02548016
 Q    138 137  39     0.841011296000    26.31008196   102.61955577
 Q     35  17  16     1.870989043260   119.21698589    67.34011568
 Q    140  35  17     1.522826319710   139.02109256   235.64400243
 Q    141 140  35     0.830782763423    23.92874460   193.37783205
 Q     70  68  19     3.264567352652    90.95801719    89.16132204
 Q    143  70  68     1.463728116830    87.77040703   221.23496231
 Q    143  70  68     0.805294977012    98.57532690   196.78606506
 Q     80  25  23     3.338352887278   100.10163322   283.65353918
 Q    146  80  25     1.528790371503    20.81944521    55.64306713
 Q    147 146  80     0.830120473184    24.30480931   213.69570144
 Q    113  41  26     3.991490949507   133.03209609   284.62006234
 Q    149 113  41     1.534731246831   175.72221327   286.16095237
 Q    150 149 113     0.840119039184    24.63519153    96.61824943
 Q    150 149 151     2.610459729626    89.12616116   164.24030532
 Q    152 150 149     1.562593997173    77.70244168    12.12587634
 Q    152 150 149     0.855219270129    99.85481889     1.65653775
 Q     72  71  45     3.563453381202    90.55942481   157.44614019
 Q    155  72  71     1.493385415758   142.90124836    37.50642769
 Q    155  72  71     0.826135582093   145.07478361    81.79153937
 Q    138 137  39     4.400340895885   102.87770581   187.69933969
 Q    158 138 137     1.481654480640    90.04657633    45.21487763
 Q    159 158 138     0.809814793641    25.31984366   320.10766491
 Q    109 107  60     3.681806621755    98.56355579    65.18525299
 Q    161 109 107     1.600656115473     7.96169961   281.43371700
 Q    162 161 109     0.841546195999    20.57539557   218.34152216
 Q    148 147 146     2.487689691260    99.15593762   106.41540811
 Q    164 148 147     1.526925014531   121.78846786   300.23114019
 Q    164 148 147     0.835763124336   144.20007318   284.07509070
 Q    146  80  25     2.254484419995   106.86895975   179.53717753
 Q    167 146  80     1.580696049214    69.78155718    99.72931337
 Q    168 167 146     0.842258867570    23.24318678    23.92060421
 Q     60  59  46     3.567127696060   146.56819901   114.10528534
 Q    170  60  59     1.535219853962   128.64864459    37.54300244
 Q    171 170  60     0.838450952650    24.49013469   174.52378149
 Q    145 143  70     2.170115204315    91.02624821   200.96733931
 Q    173 145 143     1.573626385137   142.20163456   218.66130316
 Q    173 145 143     0.834505841801   137.90477502   255.56694135
 Q    114 113  41     5.900135591662   133.28944967    41.55013600
 Q    176 114 113     1.534600925322    37.45113394    17.35876788
 Q    177 176 114     0.827345151675    25.12664279   131.76066634
 Q     67  65  20     2.571886467168   132.43140383   159.83158614
 Q    179  67  65     1.477328670269    70.24874824   163.59116629
 Q    180 179  67     0.819878039711    27.07422206    49.16784366
 Q     50  47  29     3.428629463795   112.48882161   184.26243260
 Q    182  50  47     1.590031446230   115.30934236   143.48311582
 Q    182  50  47     0.850529246999    94.06262861   134.00550522
 Q     52  50  47     3.191253672148   161.56668534   213.90512392
 Q    185  52  50     1.546641522784   114.71434799   295.03491950
 Q    186 185  52     0.822070556583    23.93632148   269.86298075
 Q    175 173 145     2.038455297523   112.53704933    93.56629494
 Q    188 175 173     1.505257453062   122.73610069   300.98023741
 Q    189 188 175     0.829819257429    25.79795895   182.84779649
 Q    163 162 161     2.041029152168   114.03947375   248.85405355
 Q    191 163 162     1.484115898439   145.70154348   287.83052291
 Q    191 163 162     0.824803006784   168.97909330   323.44354271
 Q    157 155  72     3.746638493370   103.66820526   115.10688116
 Q    194 157 155     1.660271062206    15.62363642   204.49382732
 Q    194 157 155     0.883289307079    35.16187686   181.63912165
 Q    116  60  59     3.731862805624   131.98003738    99.82421201
 Q    197 116  60     1.582055624812    91.92768645   128.07818608
 Q    198 197 116     0.846935652810    23.37832637   303.45568993
 Q     82  80  25     3.973688462877   105.74022015   167.17411316
 Q    200  82  80     1.530882098661    99.29736387    91.37749034
 Q    201 200  82     0.834146270147    26.17769735   350.10998142
 Q    112 110 102     1.861665920621    91.36780297    73.39105390
 Q    203 112 110     1.498699436178   139.21335868   161.15146151
 Q    203 112 110     0.835463942968   162.97568130   191.47448546
 Q    121 120 119     1.981363167115    98.26756232   231.65221329
 Q    206 121 120     1.468536686637   150.00480443   297.59984708
 Q    207 206 121     0.829095893127    28.47144335   161.81454791
 Q    168 167 146     2.246797721202    86.45012217   110.24849343
 Q    209 168 167     1.629386387570    80.57969826   151.87426990
 Q    209 168 167     0.884081444212    92.23892031   131.85638801
 Q     82  80  25     2.150837046361   142.98697740   350.29391143
 Q    212  82  80     1.524007873995    69.32527171   111.19876478
 Q    212  82  80     0.822313808713    58.55787999   134.76760028
 Q    120 119  69     4.211341828919   140.07840806   277.61100328
 Q    215 120 119     1.494590244850   166.17548619   202.84008012
 Q    215 120 119     0.827224274305   141.47910764   222.82273046
 Q    201 200  82     3.260751447136   133.19779483    41.10207295
 Q    218 201 200     1.611614097729   162.47274744   153.64741632
 Q    219 218 201     0.851880273278    20.94340929   332.23242413
 Q    122  34  32     5.619795369940    76.08622396   226.15807636
 Q    221 122  34     1.523088966541    34.14939466    28.59328944
 Q    221 122  34     0.832646383527    53.38652258     5.22234052
 Q    205 203 112     3.225182165398   100.39539384    69.00027200
 Q    224 205 203     1.496863387220    26.28470307   195.72340574
 Q    224 205 203     0.814063879557    52.59637061   196.94091779
 Q    133 131  97     3.553716364596    91.39612269    98.86483126
 Q    227 133 131     1.584960567333    25.75896886   126.17097806
 Q    227 133 131     0.840357066966    49.54301947   123.40160929
 Q    184 182  50     4.615343974180    93.07682358   260.62389031
 Q    230 184 182     1.477497884939   101.67478142    50.10107634
 Q    230 184 182     0.804611707596    74.44084147    43.45939887
 Q    158 138 137     3.682526306763    94.59690279   234.41231234
 Q    233 158 138     1.534698667491    57.55870593    54.27165240
 Q    233 158 138     0.827586853448    46.42314408    25.35960823
 Q    219 218 201     3.234084105276   149.05045387    84.46307507
 Q    236 219 218     1.570795976567   127.04277052   163.62448863
 Q    237 236 219     0.856387762640    24.00114118   267.24014874
 Q    197 116  60     2.267002426113    56.76488812   310.92325824
 Q    239 197 116     1.523154621173    96.65884367   210.64482378
 Q    239 197 116     0.848351342310    77.54454242   192.17854955
 Q     37  35  17     2.060509645694   144.88249655   254.13097515
 Q    242  37  35     1.569649642436    81.97002598   150.82935876
 Q    243 242  37     0.856504524215    24.92437054    40.93270976
 Q    109 107  60     3.650342449689    89.96760886   326.41891105
 Q    245 109 107     1.591885674287    15.79562992    15.97984591
 Q    246 245 109     0.875499857224    25.92914148   174.71013670
 Q    232 230 184     2.102593636440   106.11928209    33.31055298
 Q    248 232 230     1.537432925366   165.17572868   279.56351516
 Q    249 248 232     0.825832912883    24.90428283   177.52552988
 Q    149 113  41     3.413224282112    58.56628784   306.02220848
 Q    251 149 113     1.604244370412    95.92676717   260.78760472
 Q    252 251 149     0.870517087713    23.15756012   130.56299497
 Q    151 150 149     2.084826131839   126.16972078   244.53184848
 Q    254 151 150     1.563521665984   153.37847700    10.20230901
 Q    255 254 151     0.856154191720    24.14546271   163.49969320
 Q    182  50  47     2.185085810672    81.01690649   327.40294861
 Q    257 182  50     1.470272083663    76.43915621   274.75759422
 Q    257 182  50     0.822253002427    59.30701202   250.47732881
 Q    115 114 113     4.385840854386    86.54855903   129.36041432
 Q    260 115 114     1.473533168951   147.24725232    54.59892074
 Q    260 115 114     0.829819257429   144.12389463     4.79889684
 Q    209 168 167     2.867246065478    80.04842795   227.38792837
 Q    263 209 168     1.462087548678   130.54866849   141.68600356
 Q    264 263 209     0.804300938704    26.55515245   313.44036944
 Q     41  26  11     1.918436863699    82.83341324   235.85765089
 Q    266  41  26     1.532938354925   158.14062055   350.68521766
 Q    266  41  26     0.838152730712   173.95428412   116.27858022
 Q     55  53  22     2.314173718630   167.98922739   276.74041316
 Q    269  55  53     1.599593698412    72.77785991   256.28045789
 Q    269  55  53     0.856387762640    54.30995006   238.86304098
 Q    153 152 150     2.272993620757   142.98213549    48.03102819
 Q    272 153 152     1.568884954355    78.60588440   214.30499983
 Q    272 153 152     0.844037913840    61.05816078   231.60286278
 Q    257 182  50     1.988869025351   133.31697056    20.81915581
 Q    275 257 182     1.563649577111    87.10624794    38.04668759
 Q    276 275 257     0.819573059587    23.66043373    34.41392938
 Q    231 230 184     2.494814622372    86.01446248   131.77171157
 Q    278 231 230     1.524926227724   108.57534906   294.29611235
 Q    279 278 231     0.842436941260    25.93272285   259.03658683
 Q    128  90  89     3.592074609470   100.59109520     8.49871576
 Q    281 128  90     1.611334850365   135.41083290   292.39554786
 Q    281 128  90     0.848645980371   122.15070636   316.93197154
 Q    238 237 236     2.093895890440   101.27497552   212.14738861
 Q    284 238 237     1.602373239916   141.28628474   318.10760912
 Q    284 238 237     0.867409937688   160.71970214   291.17595941
 Q    260 115 114     2.411099334329   133.41832579   195.00819185
 Q    287 260 115     1.560416611037   101.52819469    13.86111927
 Q    288 287 260     0.848115558164    24.54747195   128.32871692
 Q    218 201 200     2.373920807441    78.13992409   299.15009837
 Q    290 218 201     1.534307661455    75.49131228     4.17099318
 Q    291 290 218     0.833186653758    24.05990055   330.71150183
 Q    209 168 167     2.819787226015    96.94258088   310.61342973
 Q    293 209 168     1.422708684166   105.78936676     6.50212495
 Q    293 209 168     0.806597793203   122.20619232    32.65660497
 Q    219 218 201     2.088276801576   106.03796598   176.00292691
 Q    296 219 218     1.506087646852    91.38647283   192.33137730
 Q    297 296 219     0.827707677867    24.70512230   318.78887400
 Q    179  67  65     2.303063177596   126.53292476    69.19905718
 Q    299 179  67     1.669341187415    81.96334791   247.83534326
 Q    300 299 179     0.885324799156    20.51288171   348.67067886
 Q     40  38  13     2.543324595878    95.33380422   116.66124614
 Q    302  40  38     1.557947367532   132.82769472   255.30076096
 Q    302  40  38     0.837914076741   138.38286747   221.72410377
 Q     44  14  13     2.002698179956   155.64991274    58.86114998
 Q    305  44  14     1.572100505693   123.29201072   148.39525465
 Q    305  44  14     0.855862138431   136.93314854   123.41423687
 Q    258 257 182     2.269405208419   162.97959130   148.13622696
 Q    308 258 257     1.522891985664    99.13352027   340.84145320
 Q    308 258 257     0.836958780347    80.78099547   324.17743056
 Q    288 287 260     2.569688697099   143.99309290   319.31097209
 Q    311 288 287     1.585496767578    61.76140866    17.45094078
 Q    312 311 288     0.824439203338    20.96641590   318.29714663
 Q     50  47  29     3.936457798580   170.59455266    68.67902204
 Q    314  50  52     1.562593997173   136.52924150   235.28295088
 Q    315 314  50     0.846049643933    23.96122933   347.59497623
 Q    171 170  60     2.617728022542   107.68736324    15.26472111
 Q    317 171 170     1.578385250818   111.65950769    75.38386537
 Q    318 317 171     0.860755482120    23.63934998   206.21110010
 Q     70  68  19     3.306372634777    82.48336866   154.93029503
 Q    320  70  68     1.523318745371    83.94365454    17.82373963
 Q    320  70  68     0.825166649835    85.57078927    41.99740208
 Q    311 288 287     2.700925767214    95.98187309   287.25170611
 Q    323 311 288     1.528299708827    78.20033640     6.39986351
 Q    323 311 288     0.825953993876   100.21702029    15.74853249
 Q    307 305  44     2.305016268923    95.89163004   256.03262655
 Q    326 307 305     1.596809318610   158.23980208   306.33229080
 Q    327 326 307     0.853814968245    23.50011456   197.65979717
 Q     88  86  43     2.278815481780   164.52878195   155.26349602
 Q    329  88  86     1.542530388680    80.46968590   103.66932400
 Q    329  88  86     0.840654506917    56.74153877   114.05371810
 Q    180 179  67     4.657875051995   118.23569834   177.84965493
 Q    332 180 179     1.559390906732    22.31481070   200.19111887
 Q    332 180 179     0.843208159353    18.10497211   128.25396638
 Q    118 116  60     2.135439064923   103.44398370    44.12457797
 Q    335 118 116     1.567513955281   152.98517342   177.47833589
 Q    336 335 118     0.853814968245    23.94299257   188.77759011
 Q    231 230 184     1.784068384340   158.77802987    12.17055883
 Q    338 231 230     1.559038165024    79.49110620   142.23905079
 Q    339 338 231     0.856095789033    25.37686903    69.98416326
 Q    213 212  82     2.088683796078   145.05022072   181.97287665
 Q    341 213 212     1.588269498542    69.66356732   184.19800428
 Q    342 341 213     0.868389313615    23.96883211   303.98435171
 Q    222 221 122     2.319504257379   136.53038295   140.49181324
 Q    344 222 221     1.555281325034   161.80982956    19.33758311
 Q    344 222 221     0.857263086806   140.59441431    48.60325778
 Q     65  20  15     1.968349562451   134.85367126   115.22532764
 Q    347  65  20     1.528528704343   152.58546506   238.68073468
 Q    348 347  65     0.842911620515    26.08299751   179.05713412
 Q    293 209 168     2.009701470368    66.21616732   245.34949086
 Q    350 293 209     1.491643389018    92.61363669   255.43742812
 Q    350 293 209     0.821340367935    71.79471286   272.96133118
 Q    233 158 138     3.034501606525   122.29762910   192.06568140
 Q    353 233 158     1.528823076749    59.42945465   186.35398513
 Q    353 233 158     0.844393273303    32.15849735   188.29877942
 Q    342 341 213     2.643955370274   118.28690498   166.29461962
 Q    356 342 341     1.529019293534    69.75201153   221.65403895
 Q    356 342 341     0.830481787880    67.13459778   196.61101873
 Q     62  27  26     2.051974658713    83.35988986    65.12970725
 Q    359  62  27     1.417497795413   146.05300443   103.74730677
 Q    360 359  62     0.800624756050    28.07979013   158.62572235
 Q    346 344 222     2.077161524774    96.60111477    82.64101877
 Q    362 346 344     1.499666629621   141.11856843    48.95051707
 Q    362 346 344     0.828070045346   157.43000109    90.20013481
 Q    270 269  55     2.201703885630   152.31724854   168.77272495
 Q    365 270 269     1.521512405470    68.60565707   207.33813296
 Q    365 270 269     0.822496200599    54.60451282   230.53052379
 Q     92  24  23     1.942910188351   122.98063242   262.35129442
 Q    368  92  24     1.463625635195   146.85888545     3.29573960
 Q    369 368  92     0.815904406165    27.11822412   201.38871898
 Q    333 332 180     2.196929675707    87.78178570   243.45026343
 Q    371 333 332     1.560128199861    86.67153828   237.77539974
 Q    372 371 333     0.842733647127    25.79142648   223.99708373
 Q    121 120 119     3.205214501402    92.02946033   127.12144582
 Q    374 121 120     1.478411309481    22.24647794   245.84550134
 Q    374 121 120     0.813265024454    46.31870938   232.81627491
 Q    215 120 119     2.338375504490    27.21405342   121.97139210
 Q    377 215 120     1.565694733976    73.67019176    47.10647396
 Q    378 377 215     0.869655104050    26.02023998   254.37538831
 Q    224 205 203     2.330665141113   128.14895658   345.69248477
 Q    380 224 205     1.553994851986    80.62470509   109.71785715
 Q    380 224 205     0.841486779456    62.30195767   127.38335526
 Q    321 320  70     2.059271715923   116.32685444   240.44096469
 Q    383 321 320     1.498465882161    92.26772912   178.36009930
 Q    383 321 320     0.796868872525    69.29781452   164.52037255
 Q    340 339 338     2.277147338228    99.27201848    92.72974038
 Q    386 340 339     1.551966494484   149.66824912   270.15302748
 Q    386 340 339     0.843326745692   140.80059861   313.14222124
 Q    160 159 158     2.291658787865   132.15450818   192.23252087
 Q    389 160 159     1.480101347881   141.55379626   304.56060142
 Q    389 160 159     0.811418511004   157.02575434   345.66989200
 Q    310 308 258     2.253841165655    96.80752645   239.33760110
 Q    392 310 308     1.447238750172   152.17488345   174.71654239
 Q    393 392 310     0.794858477970    27.95740124   109.29623425
 Q    367 365 270     2.113125646998   116.76151446   108.47863254
 Q    395 367 365     1.543534904043   130.89634886   217.95321811
 Q    396 395 367     0.850470458041    24.94191439   230.87947878
 Q    250 249 248     1.986504467652   116.48451645    99.89696760
 Q    398 250 249     1.464820808154   152.85653772    29.42258281
 Q    398 250 249     0.804176597521   174.52030848   302.15851494
 Q    155  72  71     2.409502023240    67.01431921   259.46988899
 Q    401 155  72     1.508442905781    74.25452769    26.78133844
 Q    401 155  72     0.811233628494    50.08554626    20.43699702
 Q    193 191 192     2.334908991802   102.43820559   106.27077772
 Q    404 193 191     1.564800306748   131.75821057   333.35536324
 Q    404 193 191     0.848587060943   154.52294014   318.55831370
 Q     54  53  22     2.975987231155   143.33764365   288.86103784
 Q    407  54  53     1.552385261461   113.30712655    50.86547807
 Q    408 407  54     0.852877482409    24.74757152   232.22755258
 Q     93  92  24     2.349638270032   137.76786059   214.11526947
 Q    410  93  92     1.603932666916    85.58975398   180.66962382
 Q    410  93  92     0.860232526704    63.58456470   184.42097399
 Q    377 215 120     2.455157836067    76.96785919   246.30232226
 Q    413 377 215     1.526368238663    95.61859702   240.91905685
 Q    414 413 377     0.844748483278    25.60209619   358.71607980
 Q    223 221 122     3.572478131494   102.80946956   178.32368502
 Q    416 223 221     1.457154761856    14.90509460   105.87616242
 Q    417 416 223     0.812773031049    27.03739892   178.91067416
 Q     90  89  31     2.280416628601   141.18181902   115.73854984
 Q    419  90  89     1.403032430131    63.94953753   109.69682198
 Q    419  90  89     0.781600921187    52.79688409   140.27169300
 Q    150 149 151     2.769566753122   119.16190699   266.00461277
 Q    422 150 149     1.498966310495   128.53948525   320.72189591
 Q    423 422 150     0.835523787812    26.59575409   266.17801953
 Q    413 377 215     2.162174831044   111.90699885    46.69678229
 Q    425 413 377     1.536424420530    64.15872201   165.64359965
 Q    425 413 377     0.827586853448    54.81413517   141.03463761
 Q    123 122  34     1.935226084983   135.84740000    42.77336196
 Q    428 123 122     1.551676512679   116.79539755   234.55827044
 Q    428 123 122     0.818901703503   121.26137347   208.29149693
 Q    379 378 377     2.334373577643    92.06355712   153.62739923
 Q    431 379 378     1.619907404761   150.14735295    39.14488812
 Q    432 431 379     0.872868833216    22.35500822   133.20754369
 Q    264 263 209     2.372972819061   115.37097501   178.71935262
 Q    434 264 263     1.536522046702    78.75999293   181.51567963
 Q    435 434 264     0.834565755348    23.49691129     0.50649573
 Q    354 353 233     2.683542434917   165.76552891   174.56509676
 Q    437 354 355     1.556727336434    70.15032155    67.24557490
 Q    438 437 354     0.846049643933    24.27680093   338.92033040
 Q    227 133 131     2.273169593321   106.19079775   297.38315203
 Q    440 227 133     1.570031846811    75.55460457   195.05822550
 Q    440 227 133     0.845044377533    57.66304732   178.63619596
 Q    244 243 242     3.003331483536   115.13944398   117.54765693
 Q    443 244 243     1.610310529060   127.37838636    14.14450509
 Q    444 443 244     0.868216562846    22.11938958    46.22945201
 Q    177 176 114     2.321852708507   112.57754482   353.64119411
 Q    446 177 176     1.536912489376    79.61109634   209.85582061
 Q    447 446 177     0.839583229942    24.00086832   277.96985967
 Q    366 365 270     2.305493439592   118.93217431   158.58831302
 Q    449 366 365     1.469965986001    76.05353005   136.97361901
 Q    450 449 366     0.827647267862    28.28017461    53.80772002
 Q     50  47  29     2.208596839625   123.86957988    50.84612165
 Q    452  50  47     1.514265498517   129.99686544   208.22872709
 Q    452  50  47     0.822921624458   149.06718824   236.64709417
 Q     62  27  26     1.844505353747    86.60261538   214.76362003
 Q    455  62  27     1.592136928785   143.08901813   260.46572325
 Q    455  62  27     0.839225833730   166.79062899   249.15909878
 Q    306 305  44     2.272861632392   125.86227304   105.16125882
 Q    458 306 305     1.543794027712    66.97355161   158.57114364
 Q    458 306 305     0.849941174435    54.18611990   185.52696295
 Q    285 284 238     2.970067339304   167.51416872   330.46053456
 Q    461 285 286     1.592011306493    65.88860868   324.05512583
 Q    462 461 285     0.841605608346    22.38304629   321.01119960
 Q    418 417 416     2.103473318110   122.63153067   211.80740149
 Q    464 418 417     1.485025252311   143.74069895    47.71185059
 Q    464 418 417     0.821827232452   154.91960088     0.79394299
 Q     95  87  86     2.032855135026   104.01371329   227.12329995
 Q    467  95  87     1.590062891838   138.54281563    55.06209139
 Q    468 467  95     0.858952850860    23.70020322   187.43311100
 Q    135 134  73     2.301412609681   115.82137688   193.64839762
 Q    470 135 134     1.542044097943    85.43103809   166.99734954
 Q    471 470 135     0.856095789033    27.31862607    22.38148072
 Q    307 305  44     2.117569361320   113.85653030   186.70344589
 Q    473 307 305     1.594020075156   147.50555963    83.05152993
 Q    473 307 305     0.863655023722   167.24230352    49.43775926
 Q    433 432 431     1.866788686488   115.63247669   204.10311737
 Q    476 433 432     1.574357011608   151.75697361   207.57487346
 Q    476 433 432     0.851469318296   166.45453806   140.68772016
 Q    172 171 170     2.157058181876   105.11820549   110.03337656
 Q    479 172 171     1.561697794069   159.56603993   277.20074840
 Q    479 172 171     0.844866853415   172.98895068    25.61042999
 Q    381 380 224     2.188949519747   137.04238148   242.33499541
 Q    482 381 380     1.536001302083    86.11679009   225.48384544
 Q    482 381 380     0.829035584279    65.57807490   209.82080852
 Q    326 307 305     2.029581237596    97.50704188   158.08827320
 Q    485 326 307     1.455678535941   109.77581684   336.70939793
 Q    486 485 326     0.805853584716    26.70886950   157.29113386
 Q    293 209 168     2.661503334584   151.24804697   243.09886895
 Q    488 293 209     1.619567843593    85.06248934   355.62227628
 Q    489 488 293     0.856621269874    21.33268051   184.96031035
 Q    445 444 443     1.925954308908    94.83364617   120.84398472
 Q    491 445 444     1.557369577204   146.51467657   342.13923802
 Q    491 445 444     0.832225930863   153.50586069   298.81149890
 Q    222 221 122     2.043575298344   126.18659042    51.73990891
 Q    494 222 221     1.565119803721    79.45024836   213.21172282
 Q    495 494 222     0.850705589496    24.74515090   334.28936014
 Q    156 155  72     2.464670363355   140.88282023    23.85350897
 Q    497 156 155     1.459657494072   139.72324557   293.88526425
 Q    497 156 155     0.816394512475   146.85257266   339.47172638
 Q    103 101  55     2.009825863104    97.02258748   104.52005608
 Q    500 103 101     1.563777477776   153.90707827   290.87848259
 Q    501 500 103     0.839880943944    24.52431194   135.31713381
 Q    435 434 264     2.358876851385    98.30776118   210.67853211
 Q    503 435 434     1.746797068924   106.21915748   266.75211527
 Q    504 503 435     0.913728624921    19.75102096    21.68345372
 Q     96  95  87     2.039607805437    86.42928532   316.24405990
 Q    506  96  95     1.627206194678   135.02954558    83.21809532
 Q    506  96  95     0.879886356298   156.04165439   100.82619351
 Q     84  83  33     2.161966697246   148.55299670    98.34373548
 Q    509  84  83     1.482497892073    78.34847929   188.09522117
 Q    510 509  84     0.816455755078    25.45419373   323.59201676
 Q    163 162 161     2.271409254186    96.98330787   135.30992160
 Q    512 163 162     1.505921644708   165.03813709    19.54063439
 Q    512 163 162     0.825166649835   166.84420482   248.85551319
 Q    448 447 446     2.235598353909    93.34445895   185.88990989
 Q    515 448 447     1.640091460864   149.75536758    41.38498373
 Q    516 515 448     0.863712915268    20.01639165   197.93840912
 Q    279 278 231     2.184078753159   111.43615184   299.26496010
 Q    518 279 278     1.510761397442    96.20075043   109.17584046
 Q    519 518 279     0.832706430863    25.88564224   115.62924479
 Q    333 332 180     2.451938009004   126.72920692   143.19958593
 Q    521 333 332     1.580063289872   115.18428621    56.97991124
 Q    522 521 333     0.856796358536    23.22346336    66.73704817
 Q     44  14  13     1.799138682815   118.69253797   211.42469213
 Q    524  44  14     1.612358520925   137.44343553   304.55513931
 Q    525 524  44     0.860581198958    21.08095953   211.14160301
 Q    217 215 120     2.055504804178    98.06313050    16.61882055
 Q    527 217 215     1.572036895241   170.23365278   304.99490361
 Q    528 527 217     0.860581198958    24.57700421     9.62730358
 Q    373 372 371     2.192669605755   107.24154790   107.25835781
 Q    530 373 372     1.515420733658   129.44702510     8.63153830
 Q    530 373 372     0.808084154033   140.36740205   336.60355282
 Q    391 389 160     2.022473732833    85.65257580   159.07418371
 Q    533 391 389     1.552578500431   155.10160947   264.70322431
 Q    533 391 389     0.847112743382   179.50758246   244.85365236
 Q    440 227 133     2.214091235699    96.74694735   346.48468738
 Q    536 440 227     1.537075144552    67.06300769   195.82499541
 Q    537 536 440     0.849176071260    26.99845079   264.94035670
 Q    154 152 150     1.859542954599    99.39488569   282.37383760
 Q    539 154 152     1.498299035573   148.70983085    51.76580950
 Q    540 539 154     0.824014562978    24.85089298   152.68813513
 Q    360 359  62     2.614880494401   110.95162489   325.30321573
 Q    542 360 359     1.632298992219    73.67706743   193.17380562
 Q    543 542 360     0.869367586237    21.71115149     2.66115809
 Q     63  62  64     2.558808316385   150.84493017   191.75830447
 Q    545  63  62     1.596088969951    71.93437381   162.32690325
 Q    546 545  63     0.852408352845    21.93828689    46.13949589
 Q    218 201 200     3.197201901663    79.17707553    18.33647344
 Q    548 218 201     1.527547053285   120.37543400   335.26563157
 Q    548 218 201     0.819817052762   123.25672568     4.31139457
 Q     56  15   1     2.097355477739   113.09063699   210.24576392
 Q    551  56  15     1.468672870315   128.90399455    94.77437102
 Q    552 551  56     0.815659242576    25.89049269   192.26926224
 Q    517 516 515     1.941880531856    83.48169193   120.39439338
 Q    554 517 516     1.485664834342   125.61917025    61.53450694
 Q    554 517 516     0.832466215531   150.61728701    41.75322412
 Q    133 131  97     2.039092935597   113.84588734    50.08746999
 Q    557 133 131     1.545833108715   159.59978643   122.78807211
 Q    557 133 131     0.840119039184   169.21117445    14.83819443
 Q    106 104  99     1.894887859479   103.39909370    96.00483867
 Q    560 106 104     1.529019293534   147.58936268   163.79948038
 Q    561 560 106     0.842080756222    25.46179596   180.65941393
 Q    308 258 257     2.577246592781    70.14080965   217.25212695
 Q    563 308 258     1.430104891258   131.58223438    32.12567267
 Q    563 308 258     0.815414005276   153.15229347    65.89459127
 Q    421 419  90     1.970938862573   121.28203466   139.13466451
 Q    566 421 419     1.565566989943   170.17701948    97.28843518
 Q    567 566 421     0.857263086806    24.31004859    87.35455642
 Q    490 489 488     2.121579600204    98.57563850   257.36981729
 Q    569 490 489     1.570636813525   162.86359887   229.57713410
 Q    570 569 490     0.846935652810    22.53045010   171.65638626
 Q    282 281 128     2.624252274458   131.82426392    94.79401452
 Q    572 282 281     1.471495837575    93.54394842   287.73294394
 Q    573 572 282     0.828190799273    27.34501123   216.30157911
 Q    571 570 569     2.501039783770    86.38385000   235.92953308
 Q    575 571 570     1.552578500431   150.63681066   344.57902157
 Q    575 571 570     0.850646812725   168.12885168    38.63798577
 Q    189 188 175     2.405389781304   164.53280585   348.64542601
 Q    578 189 188     1.644810019425    70.44278641    39.17577733
 Q    579 578 189     0.884137998279    21.87840957   349.44559267
 Q     49  47  29     2.194948746554    77.40297767   253.93626102
 Q    581  49  47     1.559679454247   138.00014432   138.13838085
 Q    582 581  49     0.837496268648    24.91085582   250.07046488
 Q    199 198 197     2.062643934372   102.96051905   151.48527035
 Q    584 199 198     1.580063289872   138.73594780   336.65653473
 Q    584 199 198     0.854926897460   162.51147888   349.78295356
 Q    365 270 269     2.527469089821    73.64782401    10.73191973
 Q    587 365 270     1.561313549547   135.42115666   324.40278903
 Q    587 365 270     0.844570896965   158.94420925   332.91202565
 Q    172 171 170     2.047901364812    96.39330514   253.05469040
 Q    590 172 171     1.567832899259   156.00518938   316.70081688
 Q    590 172 171     0.849823511089   175.17995321    31.07247858
 Q     77  40  38     1.736260349141   126.44669555   215.90451293
 Q    593  77  40     1.542757271900   128.70842402    29.91447551
 Q    594 593  77     0.826377637645    25.12221376   176.18708604
 Q    175 173 145     1.876272901259    95.43855472   337.31017263
 Q    596 175 173     1.556213352982   158.02796440   202.75851526
 Q    597 596 175     0.854517407664    25.09346957   168.29768399
 Q    283 281 128     1.991004771466   123.49654963    12.20779278
 Q    599 283 281     1.609378762132   152.05291090    51.24259125
 Q    599 283 281     0.864002314812   173.07960450    25.29069792
 Q    240 239 197     2.256257963975   120.89900633     5.69415761
 Q    602 240 239     1.456502660485    76.36295093   178.16164979
 Q    603 602 240     0.802246844805    27.90605080   246.41020335
 Q    396 395 367     2.093274946107   160.40380199    25.86072156
 Q    605 396 395     1.634808857329    86.39959259    10.23075362
 Q    606 605 396     0.890224690738    23.41502682    20.20509087
 Q    312 311 288     2.132252330284   154.07222312   235.18759540
 Q    608 312 311     1.556566734837    75.84582206   238.16883618
 Q    608 312 311     0.857029754443    67.53790634   212.97379863

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.111256298932     0.00000000     0.00000000
 H      1   2   0     1.985381926436   100.71827909     0.00000000
 C      1   2   3     2.768432662205   121.79651381   241.91426111
 H      4   1   2     2.162395044687   107.99897691   170.50954410
 H      4   1   2     2.099637961931   112.15741311   285.73477605
 C      4   1   2     2.862732392318   113.31866359    47.36683126
 H      7   4   1     2.037401726388   104.27764077    58.19643941
 H      7   4   1     2.149558285774   115.12663590   297.70290080
 C      7   4   1     2.954990321248   114.25703674   166.63813073
 H     10   7   4     2.078612848896   108.02404681   301.72787244
 H     10   7   4     2.006850006973   116.27006462   180.67719475
 O     10   7   4     2.754919989684   113.06750042    56.77275564
 H     13  10   7     1.857899699892   116.48972467   225.60144106
 O      1   2   3     2.799155839180   106.04139790   113.18154860
 H     15   1   2     1.772216562796   101.06049133    57.65413083
 O     16  15   1     3.971483259320   160.06206402   283.11642165
 H     17  16  15     1.820817568336    94.44101467   174.96216024
 H     17  16  15     1.809505283567   153.24790758    58.54825225
 O     15   1   2     5.551132838799   109.52281568   281.57458858
 H     20  15   1     1.789661441176     7.12535425   228.54471096
 H     20  15   1     1.748686032616   114.57515727   198.70752920
 O     12  10   7     4.916702804886   140.79927323   122.69526958
 H     23  12  10     1.803377045744    77.92988003   130.88893429
 H     23  12  10     1.819738565238   102.14003880   239.90686880
 O     11  10   7     4.565556438702   130.88976238   225.68769837
 H     26  11  10     1.873880486595   147.76185684   282.58353069
 H     26  11  10     1.779355531074    76.29685365    20.95051597
 O      9   7   4     4.899058054954   117.92658224    88.63912931
 H     29   9   7     1.827962086764    80.74537302    60.64198372
 H     29   9   7     1.818560740800   119.48105930   325.18044842
 O     18  17  16     5.476001163823   112.18288363   154.61687141
 H     32  18  17     1.773727189491    38.93158848   168.80010032
 H     32  18  17     1.818953433688   139.83445503   153.65728797
 O     17  16  15     5.026707037273    79.94330862   319.10982854
 H     35  17  16     1.803674052753    13.88518896   206.34298994
 H     35  17  16     1.826105245437   117.61544224   216.84292950
 O     13  10   7     5.716195095841   123.59933404   103.92348237
 H     38  13  10     1.759171625720   138.91979584   213.89033075
 H     38  13  10     1.776845081545    61.80742806   284.82233021
 O     26  11  10     5.260163947801    92.32909188   146.92489595
 H     41  26  11     1.841974137888    10.03647342    49.76698967
 H     41  26  11     1.839452080379   112.21001192   327.37220666
 O     14  13  10     3.854346498329   158.26354953    79.73847254
 H     44  14  13     1.834300224131    74.23798468   349.37263068
 H     44  14  13     1.806839089718    64.71691435   113.90049968
 O     29   9   7     5.251432984511    95.62143322   208.42150082
 H     47  29   9     1.854725527084   131.21801791    40.45149103
 H     47  29   9     1.830109759917    18.34470018    25.28330678
 O     47  29   9     6.020787274626    68.24421097   211.90185531
 H     50  47  29     1.893218899444    61.86229549   336.74618569
 H     50  47  29     1.834786866281    44.18717311   126.49279806
 O     22  20  15     3.442933734528   173.11931192   308.75025734
 H     53  22  20     1.839743263466   106.59882802   297.58948990
 H     53  22  20     1.816497710368   118.37877623    55.32889260
 O     15   1   2     5.323731151889   118.14484683   180.67963299
 H     56  15   1     1.792153937636   120.26361719    89.41876589
 H     56  15   1     1.838092616057    13.15620073   146.52063838
 O     46  44  14     3.536414321102   173.64150842    53.91183081
 H     59  46  44     1.911614676783   105.63824707    69.79866778
 H     59  46  44     1.807333126062   112.04939875   317.47462223
 O     27  26  11     5.326514171195   127.68861611   113.25031348
 H     62  27  26     1.798717533208   166.46397892   349.01559112
 H     62  27  26     1.829621873752    66.84511210   328.97171709
 O     20  15   1     5.409702074767   135.80312692    40.60518410
 H     65  20  15     1.856938402317    12.24735672   292.18417016
 H     65  20  15     1.845654022595   120.98065831   317.04042732
 O     19  17  16     3.885030597364   163.97512403   114.62861962
 H     68  19  17     1.826398556414   106.25861823   293.22988085
 H     68  19  17     1.824540123876    97.93144798    46.02447781
 O     45  44  14     3.599568673603   140.37891423   146.10590132
 H     71  45  44     1.895575232842   146.86521675   208.29130835
 H     71  45  44     1.837023759742   104.45445092    80.94304995
 O     36  35  37     5.253642575624    95.37576519   289.50703833
 H     74  36  35     1.885658845688    82.22901442    91.57146176
 H     74  36  35     1.781862443657    37.94702974   309.55843599
 O     40  38  13     3.871172133880   152.66586343   292.24793083
 H     77  40  38     1.798518988306    71.49186412    66.28003404
 H     77  40  38     1.791157355266    84.87051024   328.63125881
 O     25  23  12     3.515906444093   173.87396452   357.64590934
 H     80  25  23     1.791356716094   127.65310051    30.35975502
 H     80  25  23     1.877688029862   105.23516045   155.99424215
 O     33  32  18     3.218808860723   163.20897419    81.15138992
 H     83  33  32     1.870542528527   106.16861028    38.90993607
 H     83  33  32     1.910213096804    97.00224712   150.66744335
 O     43  41  26     3.757515022169   170.00206280   332.80824772
 H     86  43  41     1.786166102863   119.41692273   151.06416467
 H     86  43  41     1.836343254529    77.64906370   260.47199605
 O     31  29   9     3.375687777649   165.26113096   296.46635114
 H     89  31  29     1.867963456790    81.61798388   231.14538300
 H     89  31  29     1.751032920835   141.28376530   338.22107726
 O     24  23  12     4.045735506855   156.81630882   341.45602142
 H     92  24  23     1.784866090971    94.80835856   154.38608531
 H     92  24  23     1.944674185574   147.10865328    24.76522338
 O     87  86  43     3.746712688408   158.71607341   109.07884460
 H     95  87  86     1.844686343599   146.97393812   101.65501906
 H     95  87  86     1.854340409653   102.76879306   320.07693313
 O     81  80  25     3.697397801392   159.34414529   339.13833241
 H     98  81  80     1.819149748343   105.80501595   117.16986459
 H     98  81  80     1.829133857453   103.82975694   223.89717374
 Q     55  53  22     4.405778042489   125.97216528   100.57553443
 Q    101  55  53     2.887325911381   100.54641249   329.97201886
 Q    101  55  53     1.573473631265   120.39505369   348.58533828
 Q     99  98  81     4.654177181331   147.28480771   225.27553455
 Q    104  99  98     2.826641208308    85.27751021    61.85428611
 Q    104  99  98     1.548422729046    67.80019924    80.30886802
 Q     60  59  46    10.808787475031   156.85961265   307.62454344
 Q    107  60  59     3.124683733928   143.64657723    33.97075963
 Q    107  60  59     1.648291887507   127.32490644    47.08557946
 Q    102 101  55     5.834971250435   112.33692954    80.48465193
 Q    110 102 101     3.168941699724   104.27441303    81.83245093
 Q    110 102 101     1.671206099787   120.49938032    95.49725220
 Q     41  26  11     3.713924881642   109.36869661   127.05641679
 Q    113  41  26     2.744790618194   110.96999877   106.88591000
 Q    114 113  41     1.510126491516    26.96766310   200.32370247
 Q     60  59  46     7.496712917872   131.82257425   233.41534143
 Q    116  60  59     2.749795035481   110.99017299   250.38541360
 Q    116  60  59     1.517557158398   118.78625509   280.21067870
 Q     69  68  19     6.746534028797   114.55315921   118.21542990
 Q    119  69  68     2.896278881430   101.24275763   192.82975246
 Q    120 119  69     1.569951899651    24.25459269   116.72024693
 Q     34  32  18     5.225699282755   170.67748747   255.97821539
 Q    122  34  32     2.602201604383    74.83266195   326.64104368
 Q    123 122  34     1.463897545329    29.44904278     2.05724777
 Q     63  62  64     8.537401205872   117.08586550   113.66761890
 Q    125  63  62     2.789827210606    21.70280300   208.16242838
 Q    125  63  62     1.574040914563    43.07241348   172.65537534
 Q     90  89  31     9.643863283600   137.37530294   151.08450229
 Q    128  90  89     2.947851630138    95.79281592   110.30349954
 Q    129 128  90     1.575741539089    23.97742149   169.96557609
 Q     97  95  87     7.582300931369   136.02055466   137.92823987
 Q    131  97  95     2.704950053913    67.31275327   278.31653121
 Q    131  97  95     1.516851044133    71.62627123   308.31922868
 Q     73  71  45    14.532780310560   119.97460959   276.12245583
 Q    134  73  71     2.808707778487    45.82589543    41.43751711
 Q    135 134  73     1.544497111457    26.83043781    44.75749227
 Q     39  38  13     6.041983751249   136.47489386   322.15059899
 Q    137  39  38     2.902683316102    79.97759580     3.02548016
 Q    138 137  39     1.589281024975    26.31008196   102.61955577
 Q     35  17  16     3.535656891329   119.21698589    67.34011568
 Q    140  35  17     2.877724693778   139.02109256   235.64400243
 Q    141 140  35     1.569951899651    23.92874460   193.37783205
 Q     70  68  19     6.169138242252    90.95801719    89.16132204
 Q    143  70  68     2.766045275330    87.77040703   221.23496231
 Q    143  70  68     1.521786963574    98.57532690   196.78606506
 Q     80  25  23     6.308572695341   100.10163322   283.65353918
 Q    146  80  25     2.888995118316    20.81944521    55.64306713
 Q    147 146  80     1.568700352480    24.30480931   213.69570144
 Q    113  41  26     7.542824760594   133.03209609   284.62006234
 Q    149 113  41     2.900221745682   175.72221327   286.16095237
 Q    150 149 113     1.587594903951    24.63519153    96.61824943
 Q    150 149 151     4.933053972624    89.12616116   164.24030532
 Q    152 150 149     2.952874713166    77.70244168    12.12587634
 Q    152 150 149     1.616130204996    99.85481889     1.65653775
 Q     72  71  45     6.733950981467    90.55942481   157.44614019
 Q    155  72  71     2.822089448176   142.90124836    37.50642769
 Q    155  72  71     1.561169999643   145.07478361    81.79153937
 Q    138 137  39     8.315439189117   102.87770581   187.69933969
 Q    158 138 137     2.799921193507    90.04657633    45.21487763
 Q    159 158 138     1.530328179180    25.31984366   320.10766491
 Q    109 107  60     6.957606193175    98.56355579    65.18525299
 Q    161 109 107     3.024801692830     7.96169961   281.43371700
 Q    162 161 109     1.590291839481    20.57539557   218.34152216
 Q    148 147 146     4.701052222660    99.15593762   106.41540811
 Q    164 148 147     2.885470104497   121.78846786   300.23114019
 Q    164 148 147     1.579363417826   144.20007318   284.07509070
 Q    146  80  25     4.260358126983   106.86895975   179.53717753
 Q    167 146  80     2.987082633985    69.78155718    99.72931337
 Q    168 167 146     1.591638593574    23.24318678    23.92060421
 Q     60  59  46     6.740894430279   146.56819901   114.10528534
 Q    170  60  59     2.901145079347   128.64864459    37.54300244
 Q    171 170  60     1.584442677234    24.49013469   174.52378149
 Q    145 143  70     4.100923415214    91.02624821   200.96733931
 Q    173 145 143     2.973722905022   142.20163456   218.66130316
 Q    173 145 143     1.576987498161   137.90477502   255.56694135
 Q    114 113  41    11.149640421243   133.28944967    41.55013600
 Q    176 114 113     2.899975473721    37.45113394    17.35876788
 Q    177 176 114     1.563455754893    25.12664279   131.76066634
 Q     67  65  20     4.860161070485   132.43140383   159.83158614
 Q    179  67  65     2.791746596599    70.24874824   163.59116629
 Q    180 179  67     1.549344958270    27.07422206    49.16784366
 Q     50  47  29     6.479170701265   112.48882161   184.26243260
 Q    182  50  47     3.004723977697   115.30934236   143.48311582
 Q    182  50  47     1.607267345718    94.06262861   134.00550522
 Q     52  50  47     6.030595464231   161.56668534   213.90512392
 Q    185  52  50     2.922728905413   114.71434799   295.03491950
 Q    186 185  52     1.553488214701    23.93632148   269.86298075
 Q    175 173 145     3.852122248560   112.53704933    93.56629494
 Q    188 175 173     2.844524347332   122.73610069   300.98023741
 Q    189 188 175     1.568131137195    25.79795895   182.84779649
 Q    163 162 161     3.856986128947   114.03947375   248.85405355
 Q    191 163 162     2.804572599049   145.70154348   287.83052291
 Q    191 163 162     1.558651797257   168.97909330   323.44354271
 Q    157 155  72     7.080120675276   103.66820526   115.10688116
 Q    194 157 155     3.137457615645    15.62363642   204.49382732
 Q    194 157 155     1.669174887400    35.16187686   181.63912165
 Q    116  60  59     7.052198671996   131.98003738    99.82421201
 Q    197 116  60     2.989651859525    91.92768645   128.07818608
 Q    198 197 116     1.600476436864    23.37832637   303.45568993
 Q     82  80  25     7.509182936360   105.74022015   167.17411316
 Q    200  82  80     2.892947909791    99.29736387    91.37749034
 Q    201 200  82     1.576308006210    26.17769735   350.10998142
 Q    112 110 102     3.518038742827    91.36780297    73.39105390
 Q    203 112 110     2.832131491438   139.21335868   161.15146151
 Q    203 112 110     1.578798046976   162.97568130   191.47448546
 Q    121 120 119     3.744233757686    98.26756232   231.65221329
 Q    206 121 120     2.775132155361   150.00480443   297.59984708
 Q    207 206 121     1.566764176769    28.47144335   161.81454791
 Q    168 167 146     4.245832371391    86.45012217   110.24849343
 Q    209 168 167     3.079094038847    80.57969826   151.87426990
 Q    209 168 167     1.670671809642    92.23892031   131.85638801
 Q     82  80  25     4.064492976315   142.98697740   350.29391143
 Q    212  82  80     2.879957507791    69.32527171   111.19876478
 Q    212  82  80     1.553947894609    58.55787999   134.76760028
 Q    120 119  69     7.958282712983   140.07840806   277.61100328
 Q    215 120 119     2.824366245196   166.17548619   202.84008012
 Q    215 120 119     1.563227329769   141.47910764   222.82273046
 Q    201 200  82     6.161927225875   133.19779483    41.10207295
 Q    218 201 200     3.045509278275   162.47274744   153.64741632
 Q    219 218 201     1.609820415385    20.94340929   332.23242413
 Q    122  34  32    10.619874177865    76.08622396   226.15807636
 Q    221 122  34     2.878221024360    34.14939466    28.59328944
 Q    221 122  34     1.573473631265    53.38652258     5.22234052
 Q    205 203 112     6.094711024609   100.39539384    69.00027200
 Q    224 205 203     2.828661861740    26.28470307   195.72340574
 Q    224 205 203     1.538357787881    52.59637061   196.94091779
 Q    133 131  97     6.715550686721    91.39612269    98.86483126
 Q    227 133 131     2.995141405323    25.75896886   126.17097806
 Q    227 133 131     1.588044711271    49.54301947   123.40160929
 Q    184 182  50     8.721736125044    93.07682358   260.62389031
 Q    230 184 182     2.792066365983   101.67478142    50.10107634
 Q    230 184 182     1.520495771503    74.44084147    43.45939887
 Q    158 138 137     6.958966200742    94.59690279   234.41231234
 Q    233 158 138     2.900160179653    57.55870593    54.27165240
 Q    233 158 138     1.563912505050    46.42314408    25.35960823
 Q    219 218 201     6.111533253040   149.05045387    84.46307507
 Q    236 219 218     2.968374207978   127.04277052   163.62448863
 Q    237 236 219     1.618338335832    24.00114118   267.24014874
 Q    197 116  60     4.284013730288    56.76488812   310.92325824
 Q    239 197 116     2.878345093633    96.65884367   210.64482378
 Q    239 197 116     1.603151702311    77.54454242   192.17854955
 Q     37  35  17     3.893798926666   144.88249655   254.13097515
 Q    242  37  35     2.966207950412    81.97002598   150.82935876
 Q    243 242  37     1.618558983230    24.92437054    40.93270976
 Q    109 107  60     6.898147524939    89.96760886   326.41891105
 Q    245 109 107     3.008227960915    15.79562992    15.97984591
 Q    246 245 109     1.654454960441    25.92914148   174.71013670
 Q    232 230 184     3.973326143798   106.11928209    33.31055298
 Q    248 232 230     2.905327178215   165.17572868   279.56351516
 Q    249 248 232     1.560598037726    24.90428283   177.52552988
 Q    149 113  41     6.450059126842    58.56628784   306.02220848
 Q    251 149 113     3.031582511964    95.92676717   260.78760472
 Q    252 251 149     1.645038890676    23.15756012   130.56299497
 Q    151 150 149     3.939750426019   126.16972078   244.53184848
 Q    254 151 150     2.954627753161   153.37847700    10.20230901
 Q    255 254 151     1.617896950760    24.14546271   163.49969320
 Q    182  50  47     4.129213761287    81.01690649   327.40294861
 Q    257 182  50     2.778411580474    76.43915621   274.75759422
 Q    257 182  50     1.553832987381    59.30701202   250.47732881
 Q    115 114 113     8.288038081752    86.54855903   129.36041432
 Q    260 115 114     2.784574138567   147.24725232    54.59892074
 Q    260 115 114     1.568131137195   144.12389463     4.79889684
 Q    209 168 167     5.418309822317    80.04842795   227.38792837
 Q    263 209 168     2.762945050818   130.54866849   141.68600356
 Q    264 263 209     1.519908503406    26.55515245   313.44036944
 Q     41  26  11     3.625320277610    82.83341324   235.85765089
 Q    266  41  26     2.896833670992   158.14062055   350.68521766
 Q    266  41  26     1.583879119444   173.95428412   116.27858022
 Q     55  53  22     4.373154554530   167.98922739   276.74041316
 Q    269  55  53     3.022794015545    72.77785991   256.28045789
 Q    269  55  53     1.618338335832    54.30995006   238.86304098
 Q    153 152 150     4.295335447380   142.98213549    48.03102819
 Q    272 153 152     2.964762899360    78.60588440   214.30499983
 Q    272 153 152     1.595000503805    61.05816078   231.60286278
 Q    257 182  50     3.758417774152   133.31697056    20.81915581
 Q    275 257 182     2.954869470162    87.10624794    38.04668759
 Q    276 275 257     1.548768629358    23.66043373    34.41392938
 Q    231 230 184     4.714516391185    86.01446248   131.77171157
 Q    278 231 230     2.881692944832   108.57534906   294.29611235
 Q    279 278 231     1.591975104080    25.93272285   259.03658683
 Q    128  90  89     6.788037264511   100.59109520     8.49871576
 Q    281 128  90     3.044981577232   135.41083290   292.39554786
 Q    281 128  90     1.603708487554   122.15070636   316.93197154
 Q    238 237 236     3.956889785874   101.27497552   212.14738861
 Q    284 238 237     3.028046587766   141.28628474   318.10760912
 Q    284 238 237     1.639167228072   160.71970214   291.17595941
 Q    260 115 114     4.556317423561   133.41832579   195.00819185
 Q    287 260 115     2.948760049681   101.52819469    13.86111927
 Q    288 287 260     1.602706134848    24.54747195   128.32871692
 Q    218 201 200     4.486060189680    78.13992409   299.15009837
 Q    290 218 201     2.899421285327    75.49131228     4.17099318
 Q    291 290 218     1.574494594040    24.05990055   330.71150183
 Q    209 168 167     5.328625613099    96.94258088   310.61342973
 Q    293 209 168     2.688529781424   105.78936676     6.50212495
 Q    293 209 168     1.524248929379   122.20619232    32.65660497
 Q    219 218 201     3.946271246799   106.03796598   176.00292691
 Q    296 219 218     2.846093186232    91.38647283   192.33137730
 Q    297 296 219     1.564140830113    24.70512230   318.78887400
 Q    179  67  65     4.352158674775   126.53292476    69.19905718
 Q    299 179  67     3.154597668289    81.96334791   247.83534326
 Q    300 299 179     1.673021409973    20.51288171   348.67067886
 Q     40  38  13     4.806186955876    95.33380422   116.66124614
 Q    302  40  38     2.944093855699   132.82769472   255.30076096
 Q    302  40  38     1.583428128797   138.38286747   221.72410377
 Q     44  14  13     3.784551089020   155.64991274    58.86114998
 Q    305  44  14     2.970839410759   123.29201072   148.39525465
 Q    305  44  14     1.617345050027   136.93314854   123.41423687
 Q    258 257 182     4.288554330807   162.97959130   148.13622696
 Q    308 258 257     2.877848784449    99.13352027   340.84145320
 Q    308 258 257     1.581622880237    80.78099547   324.17743056
 Q    288 287 260     4.856007886951   143.99309290   319.31097209
 Q    311 288 287     2.996154676940    61.76140866    17.45094078
 Q    312 311 288     1.557964308376    20.96641590   318.29714663
 Q     50  47  29     7.438827177054   170.59455266    68.67902204
 Q    314  50  52     2.952874713166   136.52924150   235.28295088
 Q    315 314  50     1.598802122736    23.96122933   347.59497623
 Q    171 170  60     4.946789055695   107.68736324    15.26472111
 Q    317 171 170     2.982715857867   111.65950769    75.38386537
 Q    318 317 171     1.626592129479    23.63934998   206.21110010
 Q     70  68  19     6.248138776420    82.48336866   154.93029503
 Q    320  70  68     2.878655243421    83.94365454    17.82373963
 Q    320  70  68     1.559338983034    85.57078927    41.99740208
 Q    311 288 287     5.104010008085    95.98187309   287.25170611
 Q    323 311 288     2.888067900234    78.20033640     6.39986351
 Q    323 311 288     1.560826847644   100.21702029    15.74853249
 Q    307 305  44     4.355849482498    95.89163004   256.03262655
 Q    326 307 305     3.017532300266   158.23980208   306.33229080
 Q    327 326 307     1.613476459027    23.50011456   197.65979717
 Q     88  86  43     4.306337170304   164.52878195   155.26349602
 Q    329  88  86     2.914959987856    80.46968590   103.66932400
 Q    329  88  86     1.588606791320    56.74153877   114.05371810
 Q    180 179  67     8.802108214295   118.23569834   177.84965493
 Q    332 180 179     2.946821749452    22.31481070   200.19111887
 Q    332 180 179     1.593432495066    18.10497211   128.25396638
 Q    118 116  60     4.035395008382   103.44398370    44.12457797
 Q    335 118 116     2.962172086580   152.98517342   177.47833589
 Q    336 335 118     1.613476459027    23.94299257   188.77759011
 Q    231 230 184     3.371400650589   158.77802987    12.17055883
 Q    338 231 230     2.946155164226    79.49110620   142.23905079
 Q    339 338 231     1.617786585676    25.37686903    69.98416326
 Q    213 212  82     3.947040354947   145.05022072   181.97287665
 Q    341 213 212     3.001394379106    69.66356732   184.19800428
 Q    342 341 213     1.641017980355    23.96883211   303.98435171
 Q    222 221 122     4.383227812911   136.53038295   140.49181324
 Q    344 222 221     2.939055765517   161.80982956    19.33758311
 Q    344 222 221     1.619992458783   140.59441431    48.60325778
 Q     65  20  15     3.719641608856   134.85367126   115.22532764
 Q    347  65  20     2.888500639045   152.58546506   238.68073468
 Q    348 347  65     1.592872117874    26.08299751   179.05713412
 Q    293 209 168     3.797785389935    66.21616732   245.34949086
 Q    350 293 209     2.818797494717    92.61363669   255.43742812
 Q    350 293 209     1.552108358132    71.79471286   272.96133118
 Q    233 158 138     5.734376989275   122.29762910   192.06568140
 Q    353 233 158     2.889056922274    59.42945465   186.35398513
 Q    353 233 158     1.595672035869    32.15849735   188.29877942
 Q    342 341 213     4.996351560128   118.28690498   166.29461962
 Q    356 342 341     2.889427718261    69.75201153   221.65403895
 Q    356 342 341     1.569383138302    67.13459778   196.61101873
 Q     62  27  26     3.877670138714    83.35988986    65.12970725
 Q    359  62  27     2.678682628767   146.05300443   103.74730677
 Q    360 359  62     1.512961524972    28.07979013   158.62572235
 Q    346 344 222     3.925266417740    96.60111477    82.64101877
 Q    362 346 344     2.833959222165   141.11856843    48.95051707
 Q    362 346 344     1.564825605408   157.43000109    90.20013481
 Q    270 269  55     4.160617371832   152.31724854   168.77272495
 Q    365 270 269     2.875241755703    68.60565707   207.33813296
 Q    365 270 269     1.554292565323    54.60451282   230.53052379
 Q     92  24  23     3.671568158790   122.98063242   262.35129442
 Q    368  92  24     2.765851613105   146.85888545     3.29573960
 Q    369 368  92     1.541835879112    27.11822412   201.38871898
 Q    333 332 180     4.151595422570    87.78178570   243.45026343
 Q    371 333 332     2.948215031544    86.67153828   237.77539974
 Q    372 371 333     1.592535796911    25.79142648   223.99708373
 Q    121 120 119     6.056977608123    92.02946033   127.12144582
 Q    374 121 120     2.793792488210    22.24647794   245.84550134
 Q    374 121 120     1.536848170515    46.31870938   232.81627491
 Q    215 120 119     4.418889301757    27.21405342   121.97139210
 Q    377 215 120     2.958734256537    73.67019176    47.10647396
 Q    378 377 215     1.643409977621    26.02023998   254.37538831
 Q    224 205 203     4.404318826581   128.14895658   345.69248477
 Q    380 224 205     2.936624683778    80.62470509   109.71785715
 Q    380 224 205     1.590179558488    62.30195767   127.38335526
 Q    321 320  70     3.891459578424   116.32685444   240.44096469
 Q    383 321 320     2.831690138309    92.26772912   178.36009930
 Q    383 321 320     1.505863933720    69.29781452   164.52037255
 Q    340 339 338     4.303184835839    99.27201848    92.72974038
 Q    386 340 339     2.932791643596   149.66824912   270.15302748
 Q    386 340 339     1.593656590770   140.80059861   313.14222124
 Q    160 159 158     4.330607501459   132.15450818   192.23252087
 Q    389 160 159     2.796986197943   141.55379626   304.56060142
 Q    389 160 159     1.533358765792   157.02575434   345.66989200
 Q    310 308 258     4.259142552445    96.80752645   239.33760110
 Q    392 310 308     2.734884888224   152.17488345   174.71654239
 Q    393 392 310     1.502064838588    27.95740124   109.29623425
 Q    367 365 270     3.993228759391   116.76151446   108.47863254
 Q    395 367 365     2.916858246790   130.89634886   217.95321811
 Q    396 395 367     1.607156250688    24.94191439   230.87947878
 Q    250 249 248     3.753949407673   116.48451645    99.89696760
 Q    398 250 249     2.768110162680   152.85653772    29.42258281
 Q    398 250 249     1.519673532623   174.52030848   302.15851494
 Q    155  72  71     4.553298943054    67.01431921   259.46988899
 Q    401 155  72     2.850543980582    74.25452769    26.78133844
 Q    401 155  72     1.533009388481    50.08554626    20.43699702
 Q    193 191 192     4.412338542137   102.43820559   106.27077772
 Q    404 193 191     2.957044034031   131.75821057   333.35536324
 Q    404 193 191     1.603597145972   154.52294014   318.55831370
 Q     54  53  22     5.623800844930   143.33764365   288.86103784
 Q    407  54  53     2.933582998496   113.30712655    50.86547807
 Q    408 407  54     1.611704867541    24.74757152   232.22755258
 Q     93  92  24     4.440172844141   137.76786059   214.11526947
 Q    410  93  92     3.030993477721    85.58975398   180.66962382
 Q    410  93  92     1.625603886962    63.58456470   184.42097399
 Q    377 215 120     4.639575925717    76.96785919   246.30232226
 Q    413 377 215     2.884417950589    95.61859702   240.91905685
 Q    414 413 377     1.596343285440    25.60209619   358.71607980
 Q    223 221 122     6.751005287946   102.80946956   178.32368502
 Q    416 223 221     2.753623434647    14.90509460   105.87616242
 Q    417 416 223     1.535918437719    27.03739892   178.91067416
 Q     90  89  31     4.309362899296   141.18181902   115.73854984
 Q    419  90  89     2.651347049958    63.94953753   109.69682198
 Q    419  90  89     1.477011687064    52.79688409   140.27169300
 Q    150 149 151     5.233722673015   119.16190699   266.00461277
 Q    422 150 149     2.832635810811   128.53948525   320.72189591
 Q    423 422 150     1.578911137342    26.59575409   266.17801953
 Q    413 377 215     4.085918284331   111.90699885    46.69678229
 Q    425 413 377     2.903421380270    64.15872201   165.64359965
 Q    425 413 377     1.563912505050    54.81413517   141.03463761
 Q    123 122  34     3.657047307839   135.84740000    42.77336196
 Q    428 123 122     2.932243657402   116.79539755   234.55827044
 Q    428 123 122     1.547499950222   121.26137347   208.29149693
 Q    379 378 377     4.411326756008    92.06355712   153.62739923
 Q    431 379 378     3.061181357310   150.14735295    39.14488812
 Q    432 431 379     1.649483045614    22.35500822   133.20754369
 Q    264 263 209     4.484268751263   115.37097501   178.71935262
 Q    434 264 263     2.903605866998    78.75999293   181.51567963
 Q    435 434 264     1.577100718357    23.49691129     0.50649573
 Q    354 353 233     5.071160270749   165.76552891   174.56509676
 Q    437 354 355     2.941788331048    70.15032155    67.24557490
 Q    438 437 354     1.598802122736    24.27680093   338.92033040
 Q    227 133 131     4.295667987334   106.19079775   297.38315203
 Q    440 227 133     2.966930212007    75.55460457   195.05822550
 Q    440 227 133     1.596902444547    57.66304732   178.63619596
 Q    244 243 242     5.675473993267   115.13944398   117.54765693
 Q    443 244 243     3.043045890492   127.37838636    14.14450509
 Q    444 443 244     1.640691528713    22.11938958    46.22945201
 Q    177 176 114     4.387665742381   112.57754482   353.64119411
 Q    446 177 176     2.904343696724    79.61109634   209.85582061
 Q    447 446 177     1.586582371224    24.00086832   277.96985967
 Q    366 365 270     4.356751204380   118.93217431   158.58831302
 Q    449 366 365     2.777833139721    76.05353005   136.97361901
 Q    450 449 366     1.564026671748    28.28017461    53.80772002
 Q     50  47  29     4.173643167135   123.86957988    50.84612165
 Q    452  50  47     2.861547086244   129.99686544   208.22872709
 Q    452  50  47     1.555096499907   149.06718824   236.64709417
 Q     62  27  26     3.485609971133    86.60261538   214.76362003
 Q    455  62  27     3.008702763106   143.08901813   260.46572325
 Q    455  62  27     1.585906990262   166.79062899   249.15909878
 Q    306 305  44     4.295086025518   125.86227304   105.16125882
 Q    458 306 305     2.917347919559    66.97355161   158.57114364
 Q    458 306 305     1.606156049626    54.18611990   185.52696295
 Q    285 284 238     5.612613870589   167.51416872   330.46053456
 Q    461 285 286     3.008465371377    65.88860868   324.05512583
 Q    462 461 285     1.590404112547    22.38304629   321.01119960
 Q    418 417 416     3.974988501238   122.63153067   211.80740149
 Q    464 418 417     2.806291028824   143.74069895    47.71185059
 Q    464 418 417     1.553028398733   154.91960088     0.79394299
 Q     95  87  86     3.841539475134   104.01371329   227.12329995
 Q    467  95  87     3.004783401285   138.54281563    55.06209139
 Q    468 467  95     1.623185650076    23.70020322   187.43311100
 Q    135 134  73     4.349039553451   115.82137688   193.64839762
 Q    470 135 134     2.914041031541    85.43103809   166.99734954
 Q    471 470 135     1.617786585676    27.31862607    22.38148072
 Q    307 305  44     4.001626162477   113.85653030   186.70344589
 Q    473 307 305     3.012261394017   147.50555963    83.05152993
 Q    473 307 305     1.632071469020   167.24230352    49.43775926
 Q    433 432 431     3.527719367365   115.63247669   204.10311737
 Q    476 433 432     2.975103588958   151.75697361   207.57487346
 Q    476 433 432     1.609043823017   166.45453806   140.68772016
 Q    172 171 170     4.076249218681   105.11820549   110.03337656
 Q    479 172 171     2.951181134739   159.56603993   277.20074840
 Q    479 172 171     1.596566972583   172.98895068    25.61042999
 Q    381 380 224     4.136515113300   137.04238148   242.33499541
 Q    482 381 380     2.902621802283    86.11679009   225.48384544
 Q    482 381 380     1.566650209562    65.57807490   209.82080852
 Q    326 307 305     3.835352705601    97.50704188   158.08827320
 Q    485 326 307     2.750833771956   109.77581684   336.70939793
 Q    486 485 326     1.522842579152    26.70886950   157.29113386
 Q    293 209 168     5.029512406881   151.24804697   243.09886895
 Q    488 293 209     3.060539679696    85.06248934   355.62227628
 Q    489 488 293     1.618779600553    21.33268051   184.96031035
 Q    445 444 443     3.639526190281    94.83364617   120.84398472
 Q    491 445 444     2.943001990216   146.51467657   342.13923802
 Q    491 445 444     1.572679090878   153.50586069   298.81149890
 Q    222 221 122     3.861797647916   126.18659042    51.73990891
 Q    494 222 221     2.957647795809    79.45024836   213.21172282
 Q    495 494 222     1.607600584744    24.74515090   334.28936014
 Q    156 155  72     4.657551997133   140.88282023    23.85350897
 Q    497 156 155     2.758352913122   139.72324557   293.88526425
 Q    497 156 155     1.542762045815   146.85257266   339.47172638
 Q    103 101  55     3.798020458138    97.02258748   104.52005608
 Q    500 103 101     2.955111167391   153.90707827   290.87848259
 Q    501 500 103     1.587144969153    24.52431194   135.31713381
 Q    435 434 264     4.457631232764    98.30776118   210.67853211
 Q    503 435 434     3.300968071802   106.21915748   266.75211527
 Q    504 503 435     1.726696861825    19.75102096    21.68345372
 Q     96  95  87     3.854300172884    86.42928532   316.24405990
 Q    506  96  95     3.074974071362   135.02954558    83.21809532
 Q    506  96  95     1.662744242378   156.04165439   100.82619351
 Q     84  83  33     4.085524968453   148.55299670    98.34373548
 Q    509  84  83     2.801515010133    78.34847929   188.09522117
 Q    510 509  84     1.542877777561    25.45419373   323.59201676
 Q    163 162 161     4.292341428465    96.98330787   135.30992160
 Q    512 163 162     2.845779487642   165.03813709    19.54063439
 Q    512 163 162     1.559338983034   166.84420482   248.85551319
 Q    448 447 446     4.224668634333    93.34445895   185.88990989
 Q    515 448 447     3.099323695616   149.75536758    41.38498373
 Q    516 515 448     1.632180868186    20.01639165   197.93840912
 Q    279 278 231     4.127310698386   111.43615184   299.26496010
 Q    518 279 278     2.854925294865    96.20075043   109.17584046
 Q    519 518 279     1.573587104285    25.88564224   115.62924479
 Q    333 332 180     4.633491334370   126.72920692   143.19958593
 Q    521 333 332     2.985886892120   115.18428621    56.97991124
 Q    522 521 333     1.619110470173    23.22346336    66.73704817
 Q     44  14  13     3.399879387463   118.69253797   211.42469213
 Q    524  44  14     3.046916034243   137.44343553   304.55513931
 Q    525 524  44     1.626262782032    21.08095953   211.14160301
 Q    217 215 120     3.884341146856    98.06313050    16.61882055
 Q    527 217 215     2.970719204426   170.23365278   304.99490361
 Q    528 527 217     1.626262782032    24.57700421     9.62730358
 Q    373 372 371     4.143545057049   107.24154790   107.25835781
 Q    530 373 372     2.863730164279   129.44702510     8.63153830
 Q    530 373 372     1.527057744285   140.36740205   336.60355282
 Q    391 389 160     3.821921468104    85.65257580   159.07418371
 Q    533 391 389     2.933948167228   155.10160947   264.70322431
 Q    533 391 389     1.600811089546   179.50758246   244.85365236
 Q    440 227 133     4.184026070987    96.74694735   346.48468738
 Q    536 440 227     2.904651070461    67.06300769   195.82499541
 Q    537 536 440     1.604710214160    26.99845079   264.94035670
 Q    154 152 150     3.514026918455    99.39488569   282.37383760
 Q    539 154 152     2.831374843952   148.70983085    51.76580950
 Q    540 539 154     1.557161854391    24.85089298   152.68813513
 Q    360 359  62     4.941408007351   110.95162489   325.30321573
 Q    542 360 359     3.084598063970    73.67706743   193.17380562
 Q    543 542 360     1.642866647697    21.71115149     2.66115809
 Q     63  62  64     4.835446947167   150.84493017   191.75830447
 Q    545  63  62     3.016171038580    71.93437381   162.32690325
 Q    546 545  63     1.610818341144    21.93828689    46.13949589
 Q    218 201 200     6.041835988996    79.17707553    18.33647344
 Q    548 218 201     2.886645587387   120.37543400   335.26563157
 Q    548 218 201     1.549229709639   123.25672568     4.31139457
 Q     56  15   1     3.963427458405   113.09063699   210.24576392
 Q    551  56  15     2.775389505216   128.90399455    94.77437102
 Q    552 551  56     1.541372587071    25.89049269   192.26926224
 Q    517 516 515     3.669622390001    83.48169193   120.39439338
 Q    554 517 516     2.807499663704   125.61917025    61.53450694
 Q    554 517 516     1.573133163095   150.61728701    41.75322412
 Q    133 131  97     3.853327209891   113.84588734    50.08746999
 Q    557 133 131     2.921201224220   159.59978643   122.78807211
 Q    557 133 131     1.587594903951   169.21117445    14.83819443
 Q    106 104  99     3.580819108907   103.39909370    96.00483867
 Q    560 106 104     2.889427718261   147.58936268   163.79948038
 Q    561 560 106     1.591302011906    25.46179596   180.65941393
 Q    308 258 257     4.870290239937    70.14080965   217.25212695
 Q    563 308 258     2.702506587259   131.58223438    32.12567267
 Q    563 308 258     1.540909155735   153.15229347    65.89459127
 Q    421 419  90     3.724534676965   121.28203466   139.13466451
 Q    566 421 419     2.958492855300   170.17701948    97.28843518
 Q    567 566 421     1.619992458783    24.31004859    87.35455642
 Q    490 489 488     4.009204415699    98.57563850   257.36981729
 Q    569 490 489     2.968073433417   162.86359887   229.57713410
 Q    570 569 490     1.600476436864    22.53045010   171.65638626
 Q    282 281 128     4.959118105046   131.82426392    94.79401452
 Q    572 282 281     2.780724140221    93.54394842   287.73294394
 Q    573 572 282     1.565053797259    27.34501123   216.30157911
 Q    571 570 569     4.726280241367    86.38385000   235.92953308
 Q    575 571 570     2.933948167228   150.63681066   344.57902157
 Q    575 571 570     1.607489512744   168.12885168    38.63798577
 Q    189 188 175     4.545527931997   164.53280585   348.64542601
 Q    578 189 188     3.108240479042    70.44278641    39.17577733
 Q    579 578 189     1.670778681340    21.87840957   349.44559267
 Q     49  47  29     4.147852008981    77.40297767   253.93626102
 Q    581  49  47     2.947367025230   138.00014432   138.13838085
 Q    582 581  49     1.582638585926    24.91085582   250.07046488
 Q    199 198 197     3.897832147756   102.96051905   151.48527035
 Q    584 199 198     2.985886892120   138.73594780   336.65653473
 Q    584 199 198     1.615577700722   162.51147888   349.78295356
 Q    365 270 269     4.776224391713    73.64782401    10.73191973
 Q    587 365 270     2.950455017825   135.42115666   324.40278903
 Q    587 365 270     1.596007695944   158.94420925   332.91202565
 Q    172 171 170     3.869972728779    96.39330514   253.05469040
 Q    590 172 171     2.962774803352   156.00518938   316.70081688
 Q    590 172 171     1.605933698126   175.17995321    31.07247858
 Q     77  40  38     3.281056557063   126.44669555   215.90451293
 Q    593  77  40     2.915388735006   128.70842402    29.91447551
 Q    594 593  77     1.561627418346    25.12221376   176.18708604
 Q    175 173 145     3.545641935878    95.43855472   337.31017263
 Q    596 175 173     2.940817043088   158.02796440   202.75851526
 Q    597 596 175     1.614803877152    25.09346957   168.29768399
 Q    283 281 128     3.762453749401   123.49654963    12.20779278
 Q    599 283 281     3.041285106178   152.05291090    51.24259125
 Q    599 283 281     1.632727754068   173.07960450    25.29069792
 Q    240 239 197     4.263709639391   120.89900633     5.69415761
 Q    602 240 239     2.752391141644    76.36295093   178.16164979
 Q    603 602 240     1.516026828484    27.90605080   246.41020335
 Q    396 395 367     3.955716371141   160.40380199    25.86072156
 Q    605 396 395     3.089341021660    86.39959259    10.23075362
 Q    606 605 396     1.682280863150    23.41502682    20.20509087
 Q    312 311 288     4.029372952651   154.07222312   235.18759540
 Q    608 312 311     2.941484838013    75.84582206   238.16883618
 Q    608 312 311     1.619551524518    67.53790634   212.97379863

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 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
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms

 Group   1 Type C   : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
 Group   2 Type H   : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
 Group   3 Type O   : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
 Group   4 Type Q,> :  contracted to  pattern {}

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 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
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4

-------------------------------------
AUXILIARY/J BASIS SET IN INPUT FORMAT
-------------------------------------

 # Auxiliary/J basis set for element : H 
 NewAuxJGTO H 
 S 3 
   1      15.6752927000      0.1007184237
   2       3.6063578000      0.3404257499
   3       1.2080016000      0.6491996172
 S 1 
   1       0.4726794000      1.0000000000
 S 1 
   1       0.2018100000      1.0000000000
 P 2 
   1       2.0281365000      0.5596620919
   2       0.5358730000      0.5596620919
 D 1 
   1       2.2165124000      1.0000000000
  end;

 # Auxiliary/J basis set for element : C 
 NewAuxJGTO C 
 S 7 
   1    1861.0916331000      0.0134602335
   2     642.9939764000      0.0299160374
   3     235.1105725000      0.1008649584
   4      90.7028894000      0.2370970548
   5      36.7794552000      0.3924037254
   6      15.6046273000      0.3195862154
   7       6.8907294000      0.0530104441
 S 1 
   1       3.1478850000     -1.0000000000
 S 1 
   1       1.4777287000      1.0000000000
 S 1 
   1       0.7076466000      1.0000000000
 S 1 
   1       0.3430122000      1.0000000000
 S 1 
   1       0.1669453000      1.0000000000
 P 2 
   1      13.5472892000     -0.6769313712
   2       5.4669419000     -0.3779500978
 P 1 
   1       2.1751721000      1.0000000000
 P 1 
   1       0.8582194000      1.0000000000
 P 1 
   1       0.3376720000      1.0000000000
 D 2 
   1       5.9287253000     -0.3533329857
   2       1.9809209000     -0.7456525731
 D 1 
   1       0.8055417000     -1.0000000000
 D 1 
   1       0.3531244000     -1.0000000000
 F 2 
   1       1.6755626000      0.6311076882
   2       0.5997536000      0.4968166032
 G 1 
   1       1.0024600000     -1.0000000000
  end;

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

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



           ************************************************************
           *        Program running with 32 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************
------------------------------------------------------------------------------
                           ORCA GTO INTEGRAL CALCULATION
                           -- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
                   ___                                                        
                  /   \      - P O W E R E D   B Y -                         
                 /     \                                                     
                 |  |  |   _    _      __       _____    __    __             
                 |  |  |  | |  | |    /  \     |  _  \  |  |  /  |          
                  \  \/   | |  | |   /    \    | | | |  |  | /  /          
                 / \  \   | |__| |  /  /\  \   | |_| |  |  |/  /          
                |  |  |   |  __  | /  /__\  \  |    /   |      \           
                |  |  |   | |  | | |   __   |  |    \   |  |\   \          
                \     /   | |  | | |  |  |  |  | |\  \  |  | \   \       
                 \___/    |_|  |_| |__|  |__|  |_| \__\ |__|  \__/        
                                                                              
                      - O R C A' S   B I G   F R I E N D -                    
                                      &                                       
                       - I N T E G R A L  F E E D E R -                       
                                                                              
 v1 FN, 2020, v2 2021                                                         
------------------------------------------------------------------------------


Reading SHARK input file final047.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    610
Number of basis functions                   ...   2692
Number of shells                            ...   1076
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            ...   2392
   # of shells in Aux-J                     ...    840
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1076
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 872
Organizing shell pair data                  ... done (  2.5 sec)
Shell pair information
Total number of shell pairs                 ...    579426
Shell pairs after pre-screening             ...    226133
Total number of primitive shell pairs       ...    815026
Primitive shell pairs kept                  ...    268348
          la=0 lb=0:  59756 shell pairs
          la=1 lb=0:  65144 shell pairs
          la=1 lb=1:  17696 shell pairs
          la=2 lb=0:  33791 shell pairs
          la=2 lb=1:  19043 shell pairs
          la=2 lb=2:   4984 shell pairs
          la=3 lb=0:  13210 shell pairs
          la=3 lb=1:   7715 shell pairs
          la=3 lb=2:   3963 shell pairs
          la=3 lb=3:    831 shell pairs

Calculating one electron integrals          ... done (  1.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.6 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4823.177741589579 Eh

SHARK setup successfully completed in   8.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 320.6 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       .... 2392
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final047.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  330
 Basis Dimension        Dim             .... 2488
 Nuclear Repulsion      ENuc            ....   4823.1777415896 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                        ... 2.689e-06
Time for diagonalization                   ...    0.985 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.196 sec
Total time needed                          ...    2.222 sec

Time for model grid setup =    1.917 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.6 sec)
  promolecular density results
     # of electrons  =    329.966670972
     EX              =   -285.977658197
     EC              =    -11.250056192
     EX+EC           =   -297.227714389
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.2 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.1 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                  ...   426765
Total number of batches                      ...     6844
Average number of points per batch           ...       62
Average number of grid points per atom       ...      700
Time for grid setup =    6.633 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                  ...    54398
Total number of batches                      ...     1085
Average number of points per batch           ...       50
Average number of grid points per atom       ...       89
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                  ...   118660
Total number of batches                      ...     2033
Average number of points per batch           ...       58
Average number of grid points per atom       ...      195
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                  ...   253526
Total number of batches                      ...     4134
Average number of points per batch           ...       61
Average number of grid points per atom       ...      416
UseSFitting                                  ... on

Time for X-Grid setup             =   11.943 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.201 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2611.2564513566   0.000000000000 1.52030655  0.00165613  0.3900105 0.7000
  1  -2612.7590270771  -1.502575720451 1.13352935  0.00119085  0.1519722 0.7000
                               ***Turning on DIIS***
  2  -2613.2360560765  -0.477028999458 0.62145312  0.00082569  0.0356282 0.0000
  3  -2614.0986985086  -0.862642432037 1.02700014  0.00103241  0.0911918 0.0000
  4  -2614.2609519733  -0.162253464694 0.25648467  0.00025114  0.0158616 0.0000
  5  -2614.2664446853  -0.005492712008 0.06637489  0.00006815  0.0047159 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  -2614.26679224  -0.0003475556  0.000181  0.000181  0.010633  0.000015
               *** Restarting incremental Fock matrix formation ***
  7  -2614.26686574  -0.0000734977  0.000105  0.000252  0.018336  0.000042
  8  -2614.26686794  -0.0000021989  0.000115  0.000094  0.004419  0.000009
  9  -2614.26687375  -0.0000058098  0.000016  0.000051  0.005849  0.000010
 10  -2614.26687385  -0.0000000981  0.000015  0.000013  0.002364  0.000002
 11  -2614.26687393  -0.0000000874  0.000003  0.000011  0.003111  0.000004
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -58.133144673 Eh
New exchange energy                            =    -58.133074470 Eh
Exchange energy change after final integration =      0.000070203 Eh
Total energy after final integration           =  -2614.266803749 Eh
Final COS-X integration done in                =    75.393 sec

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

Total Energy       :        -2614.26680375 Eh          -71137.81631 eV

Components:
Nuclear Repulsion  :         4823.17774159 Eh          131245.33873 eV
Electronic Energy  :        -7437.44454534 Eh         -202383.15504 eV
One Electron Energy:       -13322.57354465 Eh         -362525.65660 eV
Two Electron Energy:         5885.12899931 Eh          160142.50156 eV
Max COSX asymmetry :            0.00001001 Eh               0.00027 eV

Virial components:
Potential Energy   :        -5049.87599588 Eh         -137414.11185 eV
Kinetic Energy     :         2435.60919213 Eh           66276.29554 eV
Virial Ratio       :            2.07335233


DFT components:
N(Alpha)           :      165.000238935223 electrons
N(Beta)            :      165.000238935223 electrons
N(Total)           :      330.000477870446 electrons
E(X)               :     -231.537115098079 Eh       
E(C)               :      -13.361142114094 Eh       
E(XC)              :     -244.898257212174 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -1.9976e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.5511e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.9771e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.0811e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.1181e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final047.orca.gbw) ****
             **** DENSITY final047.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final047.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final047.orca.gbw) ****
             **** DENSITY final047.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.175571      -521.7938 
   1   2.0000     -19.160441      -521.3821 
   2   2.0000     -19.160048      -521.3714 
   3   2.0000     -19.159124      -521.3463 
   4   2.0000     -19.157510      -521.3023 
   5   2.0000     -19.148921      -521.0686 
   6   2.0000     -19.145895      -520.9863 
   7   2.0000     -19.141917      -520.8780 
   8   2.0000     -19.139392      -520.8093 
   9   2.0000     -19.139328      -520.8076 
  10   2.0000     -19.139124      -520.8021 
  11   2.0000     -19.135936      -520.7153 
  12   2.0000     -19.134745      -520.6829 
  13   2.0000     -19.133084      -520.6377 
  14   2.0000     -19.132498      -520.6217 
  15   2.0000     -19.131053      -520.5824 
  16   2.0000     -19.130777      -520.5749 
  17   2.0000     -19.128795      -520.5210 
  18   2.0000     -19.128396      -520.5101 
  19   2.0000     -19.128167      -520.5039 
  20   2.0000     -19.126079      -520.4471 
  21   2.0000     -19.123512      -520.3772 
  22   2.0000     -19.122944      -520.3618 
  23   2.0000     -19.118878      -520.2511 
  24   2.0000     -19.117680      -520.2185 
  25   2.0000     -19.115720      -520.1652 
  26   2.0000     -19.110211      -520.0153 
  27   2.0000     -19.106552      -519.9157 
  28   2.0000     -19.096381      -519.6389 
  29   2.0000     -19.090432      -519.4771 
  30   2.0000     -10.211497      -277.8690 
  31   2.0000     -10.204472      -277.6778 
  32   2.0000     -10.169404      -276.7235 
  33   2.0000     -10.162641      -276.5395 
  34   2.0000      -1.082065       -29.4445 
  35   2.0000      -1.047773       -28.5113 
  36   2.0000      -1.045306       -28.4442 
  37   2.0000      -1.044490       -28.4220 
  38   2.0000      -1.037674       -28.2366 
  39   2.0000      -1.035334       -28.1729 
  40   2.0000      -1.032712       -28.1015 
  41   2.0000      -1.031651       -28.0727 
  42   2.0000      -1.030476       -28.0407 
  43   2.0000      -1.021103       -27.7856 
  44   2.0000      -1.020108       -27.7585 
  45   2.0000      -1.017923       -27.6991 
  46   2.0000      -1.017203       -27.6795 
  47   2.0000      -1.015014       -27.6199 
  48   2.0000      -1.010320       -27.4922 
  49   2.0000      -1.009830       -27.4789 
  50   2.0000      -1.009480       -27.4693 
  51   2.0000      -1.007590       -27.4179 
  52   2.0000      -1.007038       -27.4029 
  53   2.0000      -1.004450       -27.3325 
  54   2.0000      -1.004435       -27.3321 
  55   2.0000      -1.002157       -27.2701 
  56   2.0000      -1.001149       -27.2427 
  57   2.0000      -1.000718       -27.2309 
  58   2.0000      -0.997331       -27.1388 
  59   2.0000      -0.991955       -26.9925 
  60   2.0000      -0.990923       -26.9644 
  61   2.0000      -0.989253       -26.9189 
  62   2.0000      -0.984845       -26.7990 
  63   2.0000      -0.973868       -26.5003 
  64   2.0000      -0.792060       -21.5531 
  65   2.0000      -0.713845       -19.4247 
  66   2.0000      -0.630252       -17.1500 
  67   2.0000      -0.581803       -15.8317 
  68   2.0000      -0.577684       -15.7196 
  69   2.0000      -0.569406       -15.4943 
  70   2.0000      -0.557021       -15.1573 
  71   2.0000      -0.556606       -15.1460 
  72   2.0000      -0.555852       -15.1255 
  73   2.0000      -0.552746       -15.0410 
  74   2.0000      -0.552479       -15.0337 
  75   2.0000      -0.550283       -14.9740 
  76   2.0000      -0.546137       -14.8611 
  77   2.0000      -0.543966       -14.8021 
  78   2.0000      -0.543627       -14.7928 
  79   2.0000      -0.542590       -14.7646 
  80   2.0000      -0.539540       -14.6816 
  81   2.0000      -0.537947       -14.6383 
  82   2.0000      -0.537291       -14.6204 
  83   2.0000      -0.535356       -14.5678 
  84   2.0000      -0.528328       -14.3765 
  85   2.0000      -0.525878       -14.3099 
  86   2.0000      -0.525259       -14.2930 
  87   2.0000      -0.522680       -14.2228 
  88   2.0000      -0.520397       -14.1607 
  89   2.0000      -0.518742       -14.1157 
  90   2.0000      -0.517968       -14.0946 
  91   2.0000      -0.515945       -14.0396 
  92   2.0000      -0.514342       -13.9960 
  93   2.0000      -0.510046       -13.8791 
  94   2.0000      -0.508062       -13.8251 
  95   2.0000      -0.500469       -13.6185 
  96   2.0000      -0.499301       -13.5867 
  97   2.0000      -0.487371       -13.2620 
  98   2.0000      -0.462603       -12.5881 
  99   2.0000      -0.457258       -12.4426 
 100   2.0000      -0.455022       -12.3818 
 101   2.0000      -0.447659       -12.1814 
 102   2.0000      -0.445492       -12.1225 
 103   2.0000      -0.435391       -11.8476 
 104   2.0000      -0.434616       -11.8265 
 105   2.0000      -0.429227       -11.6799 
 106   2.0000      -0.426106       -11.5949 
 107   2.0000      -0.424777       -11.5588 
 108   2.0000      -0.422251       -11.4900 
 109   2.0000      -0.419068       -11.4034 
 110   2.0000      -0.418046       -11.3756 
 111   2.0000      -0.415801       -11.3145 
 112   2.0000      -0.411123       -11.1872 
 113   2.0000      -0.408490       -11.1156 
 114   2.0000      -0.406136       -11.0515 
 115   2.0000      -0.401464       -10.9244 
 116   2.0000      -0.399413       -10.8686 
 117   2.0000      -0.397520       -10.8171 
 118   2.0000      -0.395479       -10.7615 
 119   2.0000      -0.394254       -10.7282 
 120   2.0000      -0.391470       -10.6524 
 121   2.0000      -0.385687       -10.4951 
 122   2.0000      -0.385537       -10.4910 
 123   2.0000      -0.384620       -10.4660 
 124   2.0000      -0.381463       -10.3801 
 125   2.0000      -0.377641       -10.2761 
 126   2.0000      -0.371058       -10.0970 
 127   2.0000      -0.368857       -10.0371 
 128   2.0000      -0.367863       -10.0101 
 129   2.0000      -0.364039        -9.9060 
 130   2.0000      -0.362571        -9.8661 
 131   2.0000      -0.360384        -9.8065 
 132   2.0000      -0.359120        -9.7722 
 133   2.0000      -0.357179        -9.7193 
 134   2.0000      -0.351716        -9.5707 
 135   2.0000      -0.351462        -9.5638 
 136   2.0000      -0.348129        -9.4731 
 137   2.0000      -0.345167        -9.3925 
 138   2.0000      -0.344336        -9.3699 
 139   2.0000      -0.341530        -9.2935 
 140   2.0000      -0.337152        -9.1744 
 141   2.0000      -0.336658        -9.1609 
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 1480   0.0000       3.629669        98.7683 
 1481   0.0000       3.631341        98.8138 
 1482   0.0000       3.634590        98.9022 
 1483   0.0000       3.637316        98.9764 
 1484   0.0000       3.642125        99.1073 
 1485   0.0000       3.644818        99.1805 
 1486   0.0000       3.648338        99.2763 
 1487   0.0000       3.648502        99.2808 
 1488   0.0000       3.652879        99.3999 
 1489   0.0000       3.655250        99.4644 
 1490   0.0000       3.656799        99.5066 
 1491   0.0000       3.659278        99.5740 
 1492   0.0000       3.665787        99.7511 
 1493   0.0000       3.667042        99.7853 
 1494   0.0000       3.669968        99.8649 
 1495   0.0000       3.673223        99.9535 
 1496   0.0000       3.676250       100.0358 
 1497   0.0000       3.680252       100.1447 
 1498   0.0000       3.682341       100.2016 
 1499   0.0000       3.683923       100.2447 
 1500   0.0000       3.685470       100.2867 
 1501   0.0000       3.691159       100.4415 
 1502   0.0000       3.692965       100.4907 
 1503   0.0000       3.695731       100.5659 
 1504   0.0000       3.698096       100.6303 
 1505   0.0000       3.700948       100.7079 
 1506   0.0000       3.705786       100.8396 
 1507   0.0000       3.706562       100.8607 
 1508   0.0000       3.709587       100.9430 
 1509   0.0000       3.714352       101.0727 
 1510   0.0000       3.715404       101.1013 
 1511   0.0000       3.717402       101.1557 
 1512   0.0000       3.720871       101.2500 
 1513   0.0000       3.723175       101.3128 
 1514   0.0000       3.725575       101.3781 
 1515   0.0000       3.728233       101.4504 
 1516   0.0000       3.728706       101.4633 
 1517   0.0000       3.730678       101.5169 
 1518   0.0000       3.742327       101.8339 
 1519   0.0000       3.743516       101.8663 
 1520   0.0000       3.746059       101.9354 
 1521   0.0000       3.752851       102.1203 
 1522   0.0000       3.758299       102.2685 
 1523   0.0000       3.760623       102.3318 
 1524   0.0000       3.764612       102.4403 
 1525   0.0000       3.767191       102.5105 
 1526   0.0000       3.770989       102.6138 
 1527   0.0000       3.772016       102.6418 
 1528   0.0000       3.775336       102.7321 
 1529   0.0000       3.776482       102.7633 
 1530   0.0000       3.781707       102.9055 
 1531   0.0000       3.785485       103.0083 
 1532   0.0000       3.787063       103.0512 
 1533   0.0000       3.792071       103.1875 
 1534   0.0000       3.794752       103.2605 
 1535   0.0000       3.796796       103.3161 
 1536   0.0000       3.797501       103.3352 
 1537   0.0000       3.803102       103.4877 
 1538   0.0000       3.806618       103.5833 
 1539   0.0000       3.807734       103.6137 
 1540   0.0000       3.812630       103.7469 
 1541   0.0000       3.817997       103.8930 
 1542   0.0000       3.821229       103.9809 
 1543   0.0000       3.823415       104.0404 
 1544   0.0000       3.828696       104.1841 
 1545   0.0000       3.830132       104.2232 
 1546   0.0000       3.831648       104.2644 
 1547   0.0000       3.834622       104.3454 
 1548   0.0000       3.837486       104.4233 
 1549   0.0000       3.843445       104.5855 
 1550   0.0000       3.844338       104.6098 
 1551   0.0000       3.850073       104.7658 
 1552   0.0000       3.853251       104.8523 
 1553   0.0000       3.857119       104.9575 
 1554   0.0000       3.859631       105.0259 
 1555   0.0000       3.862489       105.1037 
 1556   0.0000       3.865197       105.1774 
 1557   0.0000       3.865714       105.1914 
 1558   0.0000       3.867934       105.2518 
 1559   0.0000       3.871234       105.3416 
 1560   0.0000       3.872663       105.3805 
 1561   0.0000       3.876323       105.4801 
 1562   0.0000       3.878699       105.5448 
 1563   0.0000       3.879456       105.5654 
 1564   0.0000       3.880005       105.5803 
 1565   0.0000       3.883485       105.6750 
 1566   0.0000       3.885909       105.7410 
 1567   0.0000       3.887197       105.7760 
 1568   0.0000       3.888757       105.8184 
 1569   0.0000       3.892003       105.9068 
 1570   0.0000       3.892860       105.9301 
 1571   0.0000       3.899421       106.1086 
 1572   0.0000       3.899819       106.1195 
 1573   0.0000       3.900556       106.1395 
 1574   0.0000       3.905635       106.2777 
 1575   0.0000       3.911189       106.4289 
 1576   0.0000       3.913804       106.5000 
 1577   0.0000       3.916974       106.5863 
 1578   0.0000       3.919855       106.6647 
 1579   0.0000       3.921243       106.7025 
 1580   0.0000       3.923490       106.7636 
 1581   0.0000       3.925124       106.8081 
 1582   0.0000       3.927812       106.8812 
 1583   0.0000       3.931468       106.9807 
 1584   0.0000       3.932247       107.0019 
 1585   0.0000       3.934032       107.0504 
 1586   0.0000       3.935912       107.1016 
 1587   0.0000       3.940622       107.2298 
 1588   0.0000       3.942046       107.2685 
 1589   0.0000       3.944297       107.3298 
 1590   0.0000       3.945408       107.3600 
 1591   0.0000       3.946579       107.3919 
 1592   0.0000       3.949420       107.4692 
 1593   0.0000       3.951783       107.5335 
 1594   0.0000       3.955501       107.6346 
 1595   0.0000       3.956491       107.6616 
 1596   0.0000       3.959507       107.7437 
 1597   0.0000       3.962087       107.8139 
 1598   0.0000       3.965114       107.8962 
 1599   0.0000       3.965334       107.9022 
 1600   0.0000       3.968250       107.9816 
 1601   0.0000       3.971212       108.0622 
 1602   0.0000       3.973030       108.1116 
 1603   0.0000       3.975161       108.1696 
 1604   0.0000       3.976884       108.2165 
 1605   0.0000       3.979088       108.2765 
 1606   0.0000       3.981435       108.3404 
 1607   0.0000       3.983392       108.3936 
 1608   0.0000       3.983585       108.3989 
 1609   0.0000       3.986089       108.4670 
 1610   0.0000       3.988642       108.5365 
 1611   0.0000       3.991609       108.6172 
 1612   0.0000       3.993789       108.6765 
 1613   0.0000       3.996699       108.7557 
 1614   0.0000       3.997060       108.7655 
 1615   0.0000       3.998704       108.8103 
 1616   0.0000       4.003498       108.9407 
 1617   0.0000       4.004497       108.9679 
 1618   0.0000       4.005576       108.9973 
 1619   0.0000       4.009048       109.0917 
 1620   0.0000       4.012156       109.1763 
 1621   0.0000       4.013803       109.2211 
 1622   0.0000       4.015836       109.2765 
 1623   0.0000       4.016767       109.3018 
 1624   0.0000       4.020647       109.4074 
 1625   0.0000       4.021626       109.4340 
 1626   0.0000       4.023231       109.4777 
 1627   0.0000       4.023626       109.4884 
 1628   0.0000       4.024881       109.5226 
 1629   0.0000       4.026086       109.5554 
 1630   0.0000       4.027940       109.6058 
 1631   0.0000       4.029932       109.6600 
 1632   0.0000       4.031583       109.7050 
 1633   0.0000       4.033492       109.7569 
 1634   0.0000       4.038961       109.9057 
 1635   0.0000       4.040957       109.9600 
 1636   0.0000       4.042106       109.9913 
 1637   0.0000       4.042398       109.9992 
 1638   0.0000       4.046883       110.1213 
 1639   0.0000       4.049507       110.1927 
 1640   0.0000       4.051008       110.2335 
 1641   0.0000       4.054505       110.3287 
 1642   0.0000       4.058231       110.4301 
 1643   0.0000       4.058882       110.4478 
 1644   0.0000       4.061364       110.5153 
 1645   0.0000       4.063046       110.5611 
 1646   0.0000       4.065382       110.6247 
 1647   0.0000       4.067944       110.6944 
 1648   0.0000       4.069685       110.7418 
 1649   0.0000       4.071834       110.8002 
 1650   0.0000       4.074187       110.8643 
 1651   0.0000       4.075278       110.8940 
 1652   0.0000       4.078038       110.9691 
 1653   0.0000       4.080516       111.0365 
 1654   0.0000       4.082051       111.0783 
 1655   0.0000       4.083421       111.1155 
 1656   0.0000       4.085431       111.1702 
 1657   0.0000       4.087820       111.2352 
 1658   0.0000       4.090199       111.3000 
 1659   0.0000       4.092905       111.3736 
 1660   0.0000       4.093665       111.3943 
 1661   0.0000       4.094543       111.4182 
 1662   0.0000       4.098491       111.5256 
 1663   0.0000       4.099979       111.5661 
 1664   0.0000       4.103072       111.6503 
 1665   0.0000       4.104880       111.6995 
 1666   0.0000       4.107785       111.7785 
 1667   0.0000       4.110650       111.8565 
 1668   0.0000       4.112612       111.9099 
 1669   0.0000       4.114354       111.9573 
 1670   0.0000       4.117632       112.0465 
 1671   0.0000       4.119697       112.1027 
 1672   0.0000       4.123700       112.2116 
 1673   0.0000       4.126793       112.2957 
 1674   0.0000       4.127553       112.3164 
 1675   0.0000       4.129535       112.3704 
 1676   0.0000       4.132291       112.4454 
 1677   0.0000       4.133506       112.4784 
 1678   0.0000       4.135084       112.5214 
 1679   0.0000       4.137610       112.5901 
 1680   0.0000       4.139516       112.6419 
 1681   0.0000       4.141141       112.6862 
 1682   0.0000       4.144825       112.7864 
 1683   0.0000       4.146772       112.8394 
 1684   0.0000       4.149055       112.9015 
 1685   0.0000       4.149967       112.9264 
 1686   0.0000       4.154188       113.0412 
 1687   0.0000       4.156043       113.0917 
 1688   0.0000       4.159440       113.1841 
 1689   0.0000       4.160155       113.2036 
 1690   0.0000       4.161479       113.2396 
 1691   0.0000       4.165920       113.3604 
 1692   0.0000       4.171746       113.5190 
 1693   0.0000       4.172021       113.5265 
 1694   0.0000       4.172805       113.5478 
 1695   0.0000       4.176349       113.6442 
 1696   0.0000       4.178767       113.7100 
 1697   0.0000       4.182236       113.8044 
 1698   0.0000       4.183387       113.8358 
 1699   0.0000       4.186294       113.9148 
 1700   0.0000       4.188253       113.9682 
 1701   0.0000       4.188971       113.9877 
 1702   0.0000       4.192334       114.0792 
 1703   0.0000       4.194530       114.1390 
 1704   0.0000       4.197100       114.2089 
 1705   0.0000       4.200961       114.3140 
 1706   0.0000       4.206447       114.4633 
 1707   0.0000       4.209926       114.5579 
 1708   0.0000       4.213159       114.6459 
 1709   0.0000       4.219041       114.8060 
 1710   0.0000       4.220404       114.8430 
 1711   0.0000       4.221782       114.8805 
 1712   0.0000       4.222890       114.9107 
 1713   0.0000       4.226510       115.0092 
 1714   0.0000       4.227073       115.0245 
 1715   0.0000       4.232449       115.1708 
 1716   0.0000       4.236437       115.2793 
 1717   0.0000       4.236779       115.2886 
 1718   0.0000       4.241502       115.4171 
 1719   0.0000       4.244742       115.5053 
 1720   0.0000       4.251737       115.6956 
 1721   0.0000       4.253477       115.7430 
 1722   0.0000       4.253555       115.7451 
 1723   0.0000       4.257919       115.8639 
 1724   0.0000       4.260096       115.9231 
 1725   0.0000       4.262021       115.9755 
 1726   0.0000       4.265758       116.0772 
 1727   0.0000       4.267759       116.1316 
 1728   0.0000       4.269540       116.1801 
 1729   0.0000       4.272822       116.2694 
 1730   0.0000       4.275820       116.3510 
 1731   0.0000       4.279453       116.4498 
 1732   0.0000       4.283083       116.5486 
 1733   0.0000       4.285145       116.6047 
 1734   0.0000       4.286238       116.6345 
 1735   0.0000       4.287839       116.6780 
 1736   0.0000       4.293774       116.8395 
 1737   0.0000       4.296924       116.9252 
 1738   0.0000       4.298911       116.9793 
 1739   0.0000       4.306423       117.1837 
 1740   0.0000       4.308427       117.2383 
 1741   0.0000       4.309980       117.2805 
 1742   0.0000       4.313188       117.3678 
 1743   0.0000       4.315176       117.4219 
 1744   0.0000       4.317254       117.4784 
 1745   0.0000       4.324893       117.6863 
 1746   0.0000       4.325140       117.6930 
 1747   0.0000       4.326581       117.7323 
 1748   0.0000       4.330457       117.8377 
 1749   0.0000       4.332427       117.8913 
 1750   0.0000       4.336112       117.9916 
 1751   0.0000       4.338297       118.0511 
 1752   0.0000       4.347529       118.3023 
 1753   0.0000       4.350328       118.3785 
 1754   0.0000       4.357743       118.5802 
 1755   0.0000       4.360948       118.6674 
 1756   0.0000       4.362039       118.6971 
 1757   0.0000       4.364806       118.7724 
 1758   0.0000       4.371706       118.9602 
 1759   0.0000       4.380547       119.2007 
 1760   0.0000       4.381822       119.2354 
 1761   0.0000       4.387789       119.3978 
 1762   0.0000       4.395350       119.6035 
 1763   0.0000       4.402572       119.8001 
 1764   0.0000       4.404586       119.8549 
 1765   0.0000       4.407033       119.9215 
 1766   0.0000       4.412087       120.0590 
 1767   0.0000       4.422237       120.3352 
 1768   0.0000       4.422834       120.3514 
 1769   0.0000       4.425662       120.4284 
 1770   0.0000       4.433732       120.6480 
 1771   0.0000       4.437411       120.7481 
 1772   0.0000       4.438508       120.7779 
 1773   0.0000       4.442505       120.8867 
 1774   0.0000       4.449049       121.0648 
 1775   0.0000       4.459712       121.3549 
 1776   0.0000       4.468607       121.5970 
 1777   0.0000       4.470606       121.6514 
 1778   0.0000       4.476477       121.8111 
 1779   0.0000       4.479990       121.9067 
 1780   0.0000       4.487813       122.1196 
 1781   0.0000       4.493226       122.2669 
 1782   0.0000       4.496418       122.3538 
 1783   0.0000       4.501103       122.4812 
 1784   0.0000       4.504544       122.5749 
 1785   0.0000       4.518813       122.9631 
 1786   0.0000       4.526562       123.1740 
 1787   0.0000       4.530363       123.2775 
 1788   0.0000       4.535001       123.4036 
 1789   0.0000       4.540041       123.5408 
 1790   0.0000       4.552254       123.8731 
 1791   0.0000       4.555551       123.9628 
 1792   0.0000       4.559697       124.0757 
 1793   0.0000       4.565431       124.2317 
 1794   0.0000       4.572688       124.4292 
 1795   0.0000       4.577530       124.5609 
 1796   0.0000       4.582390       124.6932 
 1797   0.0000       4.590324       124.9091 
 1798   0.0000       4.593721       125.0015 
 1799   0.0000       4.596215       125.0694 
 1800   0.0000       4.599642       125.1626 
 1801   0.0000       4.606166       125.3401 
 1802   0.0000       4.615699       125.5996 
 1803   0.0000       4.618748       125.6825 
 1804   0.0000       4.631578       126.0316 
 1805   0.0000       4.634464       126.1102 
 1806   0.0000       4.650226       126.5391 
 1807   0.0000       4.652417       126.5987 
 1808   0.0000       4.662932       126.8848 
 1809   0.0000       4.667361       127.0053 
 1810   0.0000       4.670969       127.1035 
 1811   0.0000       4.673894       127.1831 
 1812   0.0000       4.674199       127.1914 
 1813   0.0000       4.679471       127.3349 
 1814   0.0000       4.686122       127.5159 
 1815   0.0000       4.687054       127.5412 
 1816   0.0000       4.691447       127.6608 
 1817   0.0000       4.695691       127.7763 
 1818   0.0000       4.700971       127.9199 
 1819   0.0000       4.702719       127.9675 
 1820   0.0000       4.704226       128.0085 
 1821   0.0000       4.708121       128.1145 
 1822   0.0000       4.711309       128.2012 
 1823   0.0000       4.714185       128.2795 
 1824   0.0000       4.715562       128.3170 
 1825   0.0000       4.718702       128.4024 
 1826   0.0000       4.720102       128.4405 
 1827   0.0000       4.722456       128.5046 
 1828   0.0000       4.724765       128.5674 
 1829   0.0000       4.728672       128.6737 
 1830   0.0000       4.729581       128.6984 
 1831   0.0000       4.732363       128.7741 
 1832   0.0000       4.736360       128.8829 
 1833   0.0000       4.739160       128.9591 
 1834   0.0000       4.742440       129.0483 
 1835   0.0000       4.745069       129.1199 
 1836   0.0000       4.747125       129.1758 
 1837   0.0000       4.747824       129.1949 
 1838   0.0000       4.751593       129.2974 
 1839   0.0000       4.757107       129.4475 
 1840   0.0000       4.759291       129.5069 
 1841   0.0000       4.762808       129.6026 
 1842   0.0000       4.764542       129.6498 
 1843   0.0000       4.767181       129.7216 
 1844   0.0000       4.770828       129.8208 
 1845   0.0000       4.775358       129.9441 
 1846   0.0000       4.776634       129.9788 
 1847   0.0000       4.782200       130.1303 
 1848   0.0000       4.785054       130.2079 
 1849   0.0000       4.786289       130.2415 
 1850   0.0000       4.787495       130.2744 
 1851   0.0000       4.790831       130.3651 
 1852   0.0000       4.793793       130.4457 
 1853   0.0000       4.797213       130.5388 
 1854   0.0000       4.800410       130.6258 
 1855   0.0000       4.803664       130.7143 
 1856   0.0000       4.807332       130.8142 
 1857   0.0000       4.808240       130.8389 
 1858   0.0000       4.810872       130.9105 
 1859   0.0000       4.813945       130.9941 
 1860   0.0000       4.816829       131.0726 
 1861   0.0000       4.821398       131.1969 
 1862   0.0000       4.827485       131.3625 
 1863   0.0000       4.830464       131.4436 
 1864   0.0000       4.834432       131.5516 
 1865   0.0000       4.838351       131.6582 
 1866   0.0000       4.841071       131.7322 
 1867   0.0000       4.841684       131.7489 
 1868   0.0000       4.846284       131.8741 
 1869   0.0000       4.848011       131.9211 
 1870   0.0000       4.852339       132.0389 
 1871   0.0000       4.854288       132.0919 
 1872   0.0000       4.856023       132.1391 
 1873   0.0000       4.857499       132.1793 
 1874   0.0000       4.862652       132.3195 
 1875   0.0000       4.867980       132.4645 
 1876   0.0000       4.869845       132.5152 
 1877   0.0000       4.874753       132.6488 
 1878   0.0000       4.876543       132.6975 
 1879   0.0000       4.879566       132.7797 
 1880   0.0000       4.881277       132.8263 
 1881   0.0000       4.883994       132.9002 
 1882   0.0000       4.886590       132.9709 
 1883   0.0000       4.890219       133.0696 
 1884   0.0000       4.893303       133.1535 
 1885   0.0000       4.895669       133.2179 
 1886   0.0000       4.896963       133.2531 
 1887   0.0000       4.901595       133.3792 
 1888   0.0000       4.904596       133.4608 
 1889   0.0000       4.907925       133.5514 
 1890   0.0000       4.908986       133.5803 
 1891   0.0000       4.913336       133.6987 
 1892   0.0000       4.914464       133.7294 
 1893   0.0000       4.918087       133.8279 
 1894   0.0000       4.921239       133.9137 
 1895   0.0000       4.923580       133.9774 
 1896   0.0000       4.925330       134.0250 
 1897   0.0000       4.927492       134.0839 
 1898   0.0000       4.931927       134.2045 
 1899   0.0000       4.933672       134.2520 
 1900   0.0000       4.937120       134.3459 
 1901   0.0000       4.939657       134.4149 
 1902   0.0000       4.943397       134.5167 
 1903   0.0000       4.945584       134.5762 
 1904   0.0000       4.950603       134.7128 
 1905   0.0000       4.953170       134.7826 
 1906   0.0000       4.956388       134.8702 
 1907   0.0000       4.958074       134.9161 
 1908   0.0000       4.963132       135.0537 
 1909   0.0000       4.965838       135.1273 
 1910   0.0000       4.968737       135.2062 
 1911   0.0000       4.973576       135.3379 
 1912   0.0000       4.977158       135.4354 
 1913   0.0000       4.983345       135.6037 
 1914   0.0000       4.985597       135.6650 
 1915   0.0000       4.988714       135.7498 
 1916   0.0000       4.994037       135.8947 
 1917   0.0000       4.997318       135.9839 
 1918   0.0000       5.007011       136.2477 
 1919   0.0000       5.009016       136.3022 
 1920   0.0000       5.013395       136.4214 
 1921   0.0000       5.018675       136.5651 
 1922   0.0000       5.024142       136.7138 
 1923   0.0000       5.027866       136.8152 
 1924   0.0000       5.030931       136.8986 
 1925   0.0000       5.036345       137.0459 
 1926   0.0000       5.039159       137.1225 
 1927   0.0000       5.041431       137.1843 
 1928   0.0000       5.051226       137.4509 
 1929   0.0000       5.053481       137.5122 
 1930   0.0000       5.055563       137.5689 
 1931   0.0000       5.056930       137.6061 
 1932   0.0000       5.060136       137.6933 
 1933   0.0000       5.069966       137.9608 
 1934   0.0000       5.073433       138.0551 
 1935   0.0000       5.079497       138.2201 
 1936   0.0000       5.081369       138.2711 
 1937   0.0000       5.085028       138.3706 
 1938   0.0000       5.089681       138.4973 
 1939   0.0000       5.094193       138.6200 
 1940   0.0000       5.103555       138.8748 
 1941   0.0000       5.106101       138.9441 
 1942   0.0000       5.111630       139.0945 
 1943   0.0000       5.115008       139.1865 
 1944   0.0000       5.118581       139.2837 
 1945   0.0000       5.119900       139.3196 
 1946   0.0000       5.125858       139.4817 
 1947   0.0000       5.126907       139.5102 
 1948   0.0000       5.137316       139.7935 
 1949   0.0000       5.140974       139.8930 
 1950   0.0000       5.143700       139.9672 
 1951   0.0000       5.144686       139.9940 
 1952   0.0000       5.154053       140.2489 
 1953   0.0000       5.163281       140.5000 
 1954   0.0000       5.165728       140.5666 
 1955   0.0000       5.171208       140.7157 
 1956   0.0000       5.174197       140.7971 
 1957   0.0000       5.178178       140.9054 
 1958   0.0000       5.184306       141.0721 
 1959   0.0000       5.188501       141.1863 
 1960   0.0000       5.194596       141.3522 
 1961   0.0000       5.196218       141.3963 
 1962   0.0000       5.207893       141.7140 
 1963   0.0000       5.215851       141.9305 
 1964   0.0000       5.217718       141.9813 
 1965   0.0000       5.223628       142.1421 
 1966   0.0000       5.227153       142.2381 
 1967   0.0000       5.232142       142.3738 
 1968   0.0000       5.235673       142.4699 
 1969   0.0000       5.244713       142.7159 
 1970   0.0000       5.252165       142.9187 
 1971   0.0000       5.262243       143.1929 
 1972   0.0000       5.271606       143.4477 
 1973   0.0000       5.284127       143.7884 
 1974   0.0000       5.286651       143.8571 
 1975   0.0000       5.289741       143.9412 
 1976   0.0000       5.293211       144.0356 
 1977   0.0000       5.298759       144.1866 
 1978   0.0000       5.305508       144.3702 
 1979   0.0000       5.317273       144.6904 
 1980   0.0000       5.319723       144.7570 
 1981   0.0000       5.325008       144.9008 
 1982   0.0000       5.334136       145.1492 
 1983   0.0000       5.339746       145.3019 
 1984   0.0000       5.348117       145.5297 
 1985   0.0000       5.352800       145.6571 
 1986   0.0000       5.360924       145.8782 
 1987   0.0000       5.361995       145.9073 
 1988   0.0000       5.363610       145.9512 
 1989   0.0000       5.368808       146.0927 
 1990   0.0000       5.378728       146.3626 
 1991   0.0000       5.384772       146.5271 
 1992   0.0000       5.391589       146.7126 
 1993   0.0000       5.396732       146.8525 
 1994   0.0000       5.404616       147.0671 
 1995   0.0000       5.407370       147.1420 
 1996   0.0000       5.410617       147.2304 
 1997   0.0000       5.420586       147.5016 
 1998   0.0000       5.434774       147.8877 
 1999   0.0000       5.437930       147.9736 
 2000   0.0000       5.443224       148.1176 
 2001   0.0000       5.445417       148.1773 
 2002   0.0000       5.452385       148.3669 
 2003   0.0000       5.457926       148.5177 
 2004   0.0000       5.467926       148.7898 
 2005   0.0000       5.476202       149.0150 
 2006   0.0000       5.509752       149.9280 
 2007   0.0000       5.520037       150.2079 
 2008   0.0000       5.523467       150.3012 
 2009   0.0000       5.531986       150.5330 
 2010   0.0000       5.534299       150.5959 
 2011   0.0000       5.542386       150.8160 
 2012   0.0000       5.548098       150.9714 
 2013   0.0000       5.561176       151.3273 
 2014   0.0000       5.570519       151.5815 
 2015   0.0000       5.611786       152.7044 
 2016   0.0000       5.619015       152.9012 
 2017   0.0000       5.627044       153.1196 
 2018   0.0000       5.645224       153.6144 
 2019   0.0000       5.658485       153.9752 
 2020   0.0000       5.670197       154.2939 
 2021   0.0000       5.676555       154.4669 
 2022   0.0000       5.677685       154.4977 
 2023   0.0000       5.686715       154.7434 
 2024   0.0000       5.694569       154.9571 
 2025   0.0000       5.711608       155.4208 
 2026   0.0000       5.724500       155.7716 
 2027   0.0000       5.730450       155.9335 
 2028   0.0000       5.732662       155.9937 
 2029   0.0000       5.735320       156.0660 
 2030   0.0000       5.738563       156.1542 
 2031   0.0000       5.743502       156.2886 
 2032   0.0000       5.756584       156.6446 
 2033   0.0000       5.769161       156.9868 
 2034   0.0000       5.782541       157.3510 
 2035   0.0000       5.786354       157.4547 
 2036   0.0000       5.786766       157.4659 
 2037   0.0000       5.791194       157.5864 
 2038   0.0000       5.813358       158.1895 
 2039   0.0000       5.819086       158.3454 
 2040   0.0000       5.823547       158.4668 
 2041   0.0000       5.838848       158.8831 
 2042   0.0000       5.850726       159.2064 
 2043   0.0000       5.857685       159.3957 
 2044   0.0000       5.871535       159.7726 
 2045   0.0000       5.875179       159.8717 
 2046   0.0000       5.881827       160.0526 
 2047   0.0000       5.905453       160.6956 
 2048   0.0000       5.908133       160.7685 
 2049   0.0000       5.916874       161.0063 
 2050   0.0000       5.924065       161.2020 
 2051   0.0000       5.942735       161.7101 
 2052   0.0000       5.950464       161.9203 
 2053   0.0000       5.954633       162.0338 
 2054   0.0000       5.961765       162.2279 
 2055   0.0000       5.967479       162.3834 
 2056   0.0000       5.980370       162.7342 
 2057   0.0000       5.985099       162.8628 
 2058   0.0000       5.987329       162.9235 
 2059   0.0000       5.991309       163.0318 
 2060   0.0000       5.999659       163.2590 
 2061   0.0000       6.002362       163.3326 
 2062   0.0000       6.005631       163.4215 
 2063   0.0000       6.010633       163.5576 
 2064   0.0000       6.017797       163.7526 
 2065   0.0000       6.020173       163.8172 
 2066   0.0000       6.025342       163.9579 
 2067   0.0000       6.027021       164.0036 
 2068   0.0000       6.031396       164.1226 
 2069   0.0000       6.033443       164.1783 
 2070   0.0000       6.035731       164.2406 
 2071   0.0000       6.036868       164.2715 
 2072   0.0000       6.045013       164.4932 
 2073   0.0000       6.049025       164.6023 
 2074   0.0000       6.052316       164.6919 
 2075   0.0000       6.061541       164.9429 
 2076   0.0000       6.064165       165.0143 
 2077   0.0000       6.067300       165.0996 
 2078   0.0000       6.072086       165.2299 
 2079   0.0000       6.077024       165.3642 
 2080   0.0000       6.082124       165.5030 
 2081   0.0000       6.087917       165.6607 
 2082   0.0000       6.089253       165.6970 
 2083   0.0000       6.092445       165.7839 
 2084   0.0000       6.101021       166.0172 
 2085   0.0000       6.102102       166.0466 
 2086   0.0000       6.104105       166.1011 
 2087   0.0000       6.109924       166.2595 
 2088   0.0000       6.110876       166.2854 
 2089   0.0000       6.113227       166.3494 
 2090   0.0000       6.119477       166.5194 
 2091   0.0000       6.123897       166.6397 
 2092   0.0000       6.125344       166.6791 
 2093   0.0000       6.129448       166.7908 
 2094   0.0000       6.137904       167.0209 
 2095   0.0000       6.143290       167.1674 
 2096   0.0000       6.151777       167.3983 
 2097   0.0000       6.155957       167.5121 
 2098   0.0000       6.159496       167.6084 
 2099   0.0000       6.165772       167.7792 
 2100   0.0000       6.168214       167.8456 
 2101   0.0000       6.169936       167.8925 
 2102   0.0000       6.176400       168.0684 
 2103   0.0000       6.186079       168.3318 
 2104   0.0000       6.190302       168.4467 
 2105   0.0000       6.199755       168.7039 
 2106   0.0000       6.202356       168.7747 
 2107   0.0000       6.216598       169.1622 
 2108   0.0000       6.224825       169.3861 
 2109   0.0000       6.226871       169.4418 
 2110   0.0000       6.231581       169.5699 
 2111   0.0000       6.234788       169.6572 
 2112   0.0000       6.243523       169.8949 
 2113   0.0000       6.250096       170.0738 
 2114   0.0000       6.255826       170.2297 
 2115   0.0000       6.260717       170.3628 
 2116   0.0000       6.271408       170.6537 
 2117   0.0000       6.286619       171.0676 
 2118   0.0000       6.293116       171.2444 
 2119   0.0000       6.306989       171.6219 
 2120   0.0000       6.320469       171.9887 
 2121   0.0000       6.320964       172.0022 
 2122   0.0000       6.325706       172.1312 
 2123   0.0000       6.334204       172.3625 
 2124   0.0000       6.337198       172.4439 
 2125   0.0000       6.341455       172.5598 
 2126   0.0000       6.349356       172.7747 
 2127   0.0000       6.353181       172.8788 
 2128   0.0000       6.360386       173.0749 
 2129   0.0000       6.369601       173.3257 
 2130   0.0000       6.374524       173.4596 
 2131   0.0000       6.375439       173.4845 
 2132   0.0000       6.383028       173.6910 
 2133   0.0000       6.388463       173.8389 
 2134   0.0000       6.391649       173.9256 
 2135   0.0000       6.399314       174.1342 
 2136   0.0000       6.409616       174.4145 
 2137   0.0000       6.425807       174.8551 
 2138   0.0000       6.430219       174.9751 
 2139   0.0000       6.433263       175.0580 
 2140   0.0000       6.440858       175.2647 
 2141   0.0000       6.470340       176.0669 
 2142   0.0000       6.471705       176.1041 
 2143   0.0000       6.485819       176.4881 
 2144   0.0000       6.488890       176.5717 
 2145   0.0000       6.493962       176.7097 
 2146   0.0000       6.521923       177.4705 
 2147   0.0000       6.527544       177.6235 
 2148   0.0000       6.532820       177.7671 
 2149   0.0000       6.541462       178.0022 
 2150   0.0000       6.541786       178.0110 
 2151   0.0000       6.550905       178.2592 
 2152   0.0000       6.556131       178.4014 
 2153   0.0000       6.561575       178.5495 
 2154   0.0000       6.564740       178.6356 
 2155   0.0000       6.567094       178.6997 
 2156   0.0000       6.569628       178.7687 
 2157   0.0000       6.571460       178.8185 
 2158   0.0000       6.573091       178.8629 
 2159   0.0000       6.574219       178.8936 
 2160   0.0000       6.577754       178.9898 
 2161   0.0000       6.578874       179.0203 
 2162   0.0000       6.581135       179.0818 
 2163   0.0000       6.584059       179.1613 
 2164   0.0000       6.588459       179.2811 
 2165   0.0000       6.589561       179.3111 
 2166   0.0000       6.593126       179.4081 
 2167   0.0000       6.593613       179.4213 
 2168   0.0000       6.597923       179.5386 
 2169   0.0000       6.599502       179.5816 
 2170   0.0000       6.603507       179.6906 
 2171   0.0000       6.604966       179.7303 
 2172   0.0000       6.606018       179.7589 
 2173   0.0000       6.607860       179.8090 
 2174   0.0000       6.609950       179.8659 
 2175   0.0000       6.615862       180.0268 
 2176   0.0000       6.617049       180.0591 
 2177   0.0000       6.619659       180.1301 
 2178   0.0000       6.623027       180.2217 
 2179   0.0000       6.624489       180.2615 
 2180   0.0000       6.627220       180.3358 
 2181   0.0000       6.629250       180.3911 
 2182   0.0000       6.630624       180.4285 
 2183   0.0000       6.631336       180.4478 
 2184   0.0000       6.634846       180.5433 
 2185   0.0000       6.637235       180.6083 
 2186   0.0000       6.638008       180.6294 
 2187   0.0000       6.642276       180.7455 
 2188   0.0000       6.644785       180.8138 
 2189   0.0000       6.645104       180.8225 
 2190   0.0000       6.647207       180.8797 
 2191   0.0000       6.647733       180.8940 
 2192   0.0000       6.651929       181.0082 
 2193   0.0000       6.654790       181.0860 
 2194   0.0000       6.655703       181.1109 
 2195   0.0000       6.658278       181.1810 
 2196   0.0000       6.660180       181.2327 
 2197   0.0000       6.663384       181.3199 
 2198   0.0000       6.665127       181.3673 
 2199   0.0000       6.669528       181.4871 
 2200   0.0000       6.670080       181.5021 
 2201   0.0000       6.671288       181.5350 
 2202   0.0000       6.673321       181.5903 
 2203   0.0000       6.675740       181.6561 
 2204   0.0000       6.677075       181.6925 
 2205   0.0000       6.678837       181.7404 
 2206   0.0000       6.680619       181.7889 
 2207   0.0000       6.682256       181.8334 
 2208   0.0000       6.683139       181.8574 
 2209   0.0000       6.685904       181.9327 
 2210   0.0000       6.689285       182.0247 
 2211   0.0000       6.690961       182.0703 
 2212   0.0000       6.692309       182.1070 
 2213   0.0000       6.692913       182.1234 
 2214   0.0000       6.696539       182.2221 
 2215   0.0000       6.699457       182.3015 
 2216   0.0000       6.700683       182.3349 
 2217   0.0000       6.702226       182.3768 
 2218   0.0000       6.703788       182.4194 
 2219   0.0000       6.705200       182.4578 
 2220   0.0000       6.705995       182.4794 
 2221   0.0000       6.706756       182.5001 
 2222   0.0000       6.709866       182.5847 
 2223   0.0000       6.711724       182.6353 
 2224   0.0000       6.712544       182.6576 
 2225   0.0000       6.713997       182.6971 
 2226   0.0000       6.716696       182.7706 
 2227   0.0000       6.718856       182.8294 
 2228   0.0000       6.719686       182.8519 
 2229   0.0000       6.722578       182.9306 
 2230   0.0000       6.723339       182.9513 
 2231   0.0000       6.727842       183.0739 
 2232   0.0000       6.729902       183.1299 
 2233   0.0000       6.733093       183.2168 
 2234   0.0000       6.734846       183.2645 
 2235   0.0000       6.738764       183.3711 
 2236   0.0000       6.740279       183.4123 
 2237   0.0000       6.741161       183.4363 
 2238   0.0000       6.743448       183.4985 
 2239   0.0000       6.746466       183.5807 
 2240   0.0000       6.748109       183.6254 
 2241   0.0000       6.750925       183.7020 
 2242   0.0000       6.753215       183.7643 
 2243   0.0000       6.754411       183.7969 
 2244   0.0000       6.760397       183.9598 
 2245   0.0000       6.762238       184.0098 
 2246   0.0000       6.763969       184.0570 
 2247   0.0000       6.766941       184.1378 
 2248   0.0000       6.767711       184.1588 
 2249   0.0000       6.771582       184.2641 
 2250   0.0000       6.772623       184.2924 
 2251   0.0000       6.776198       184.3897 
 2252   0.0000       6.778968       184.4651 
 2253   0.0000       6.781171       184.5250 
 2254   0.0000       6.783249       184.5816 
 2255   0.0000       6.789377       184.7483 
 2256   0.0000       6.789667       184.7562 
 2257   0.0000       6.792313       184.8282 
 2258   0.0000       6.794889       184.8983 
 2259   0.0000       6.796428       184.9402 
 2260   0.0000       6.798340       184.9922 
 2261   0.0000       6.802003       185.0919 
 2262   0.0000       6.803762       185.1398 
 2263   0.0000       6.806761       185.2214 
 2264   0.0000       6.807990       185.2548 
 2265   0.0000       6.809034       185.2832 
 2266   0.0000       6.811702       185.3558 
 2267   0.0000       6.813944       185.4168 
 2268   0.0000       6.816252       185.4796 
 2269   0.0000       6.817136       185.5037 
 2270   0.0000       6.820038       185.5827 
 2271   0.0000       6.822206       185.6417 
 2272   0.0000       6.823377       185.6735 
 2273   0.0000       6.826445       185.7570 
 2274   0.0000       6.828102       185.8021 
 2275   0.0000       6.830256       185.8607 
 2276   0.0000       6.830961       185.8799 
 2277   0.0000       6.838964       186.0977 
 2278   0.0000       6.841353       186.1627 
 2279   0.0000       6.841735       186.1731 
 2280   0.0000       6.844577       186.2504 
 2281   0.0000       6.847993       186.3434 
 2282   0.0000       6.848709       186.3628 
 2283   0.0000       6.849598       186.3870 
 2284   0.0000       6.857378       186.5987 
 2285   0.0000       6.859033       186.6438 
 2286   0.0000       6.866734       186.8533 
 2287   0.0000       6.867975       186.8871 
 2288   0.0000       6.868305       186.8961 
 2289   0.0000       6.871952       186.9953 
 2290   0.0000       6.877755       187.1532 
 2291   0.0000       6.883972       187.3224 
 2292   0.0000       6.886248       187.3843 
 2293   0.0000       6.887650       187.4225 
 2294   0.0000       6.890434       187.4983 
 2295   0.0000       6.892512       187.5548 
 2296   0.0000       6.896468       187.6624 
 2297   0.0000       6.897851       187.7001 
 2298   0.0000       6.901106       187.7886 
 2299   0.0000       6.904111       187.8704 
 2300   0.0000       6.909075       188.0055 
 2301   0.0000       6.915426       188.1783 
 2302   0.0000       6.917538       188.2358 
 2303   0.0000       6.920700       188.3218 
 2304   0.0000       6.923920       188.4094 
 2305   0.0000       6.926998       188.4932 
 2306   0.0000       6.931623       188.6190 
 2307   0.0000       6.933154       188.6607 
 2308   0.0000       6.936031       188.7390 
 2309   0.0000       6.943150       188.9327 
 2310   0.0000       6.947586       189.0534 
 2311   0.0000       6.952176       189.1783 
 2312   0.0000       6.953982       189.2275 
 2313   0.0000       6.954630       189.2451 
 2314   0.0000       6.962143       189.4495 
 2315   0.0000       6.965942       189.5529 
 2316   0.0000       6.967772       189.6027 
 2317   0.0000       6.977906       189.8785 
 2318   0.0000       6.980122       189.9388 
 2319   0.0000       6.982078       189.9920 
 2320   0.0000       6.984185       190.0493 
 2321   0.0000       6.990807       190.2295 
 2322   0.0000       6.996125       190.3742 
 2323   0.0000       6.999358       190.4622 
 2324   0.0000       7.003257       190.5683 
 2325   0.0000       7.011992       190.8060 
 2326   0.0000       7.016280       190.9227 
 2327   0.0000       7.018786       190.9909 
 2328   0.0000       7.029957       191.2949 
 2329   0.0000       7.033721       191.3973 
 2330   0.0000       7.037857       191.5098 
 2331   0.0000       7.046062       191.7331 
 2332   0.0000       7.050753       191.8607 
 2333   0.0000       7.055378       191.9866 
 2334   0.0000       7.060296       192.1204 
 2335   0.0000       7.071906       192.4364 
 2336   0.0000       7.072984       192.4657 
 2337   0.0000       7.079682       192.6479 
 2338   0.0000       7.081553       192.6988 
 2339   0.0000       7.086645       192.8374 
 2340   0.0000       7.093048       193.0116 
 2341   0.0000       7.093628       193.0274 
 2342   0.0000       7.100234       193.2072 
 2343   0.0000       7.123460       193.8392 
 2344   0.0000       7.130184       194.0222 
 2345   0.0000       7.133525       194.1131 
 2346   0.0000       7.164137       194.9461 
 2347   0.0000       7.179101       195.3533 
 2348   0.0000       7.186430       195.5527 
 2349   0.0000       7.196890       195.8373 
 2350   0.0000       7.199727       195.9145 
 2351   0.0000       7.207174       196.1172 
 2352   0.0000       7.211944       196.2470 
 2353   0.0000       7.215686       196.3488 
 2354   0.0000       7.224058       196.5766 
 2355   0.0000       7.231964       196.7917 
 2356   0.0000       7.238964       196.9822 
 2357   0.0000       7.253640       197.3816 
 2358   0.0000       7.265239       197.6972 
 2359   0.0000       7.268440       197.7843 
 2360   0.0000       7.274378       197.9459 
 2361   0.0000       7.276733       198.0100 
 2362   0.0000       7.277741       198.0374 
 2363   0.0000       7.286216       198.2680 
 2364   0.0000       7.289832       198.3664 
 2365   0.0000       7.299518       198.6300 
 2366   0.0000       7.311332       198.9515 
 2367   0.0000       7.318871       199.1566 
 2368   0.0000       7.323171       199.2736 
 2369   0.0000       7.325156       199.3276 
 2370   0.0000       7.325717       199.3429 
 2371   0.0000       7.329726       199.4520 
 2372   0.0000       7.336327       199.6316 
 2373   0.0000       7.342142       199.7898 
 2374   0.0000       7.350682       200.0222 
 2375   0.0000       7.355967       200.1660 
 2376   0.0000       7.358989       200.2483 
 2377   0.0000       7.362461       200.3427 
 2378   0.0000       7.367338       200.4755 
 2379   0.0000       7.373991       200.6565 
 2380   0.0000       7.375292       200.6919 
 2381   0.0000       7.377370       200.7485 
 2382   0.0000       7.379377       200.8031 
 2383   0.0000       7.383723       200.9213 
 2384   0.0000       7.386804       201.0052 
 2385   0.0000       7.387509       201.0243 
 2386   0.0000       7.398837       201.3326 
 2387   0.0000       7.399780       201.3582 
 2388   0.0000       7.405245       201.5070 
 2389   0.0000       7.409642       201.6266 
 2390   0.0000       7.415745       201.7927 
 2391   0.0000       7.417033       201.8277 
 2392   0.0000       7.421826       201.9581 
 2393   0.0000       7.426988       202.0986 
 2394   0.0000       7.432463       202.2476 
 2395   0.0000       7.439829       202.4480 
 2396   0.0000       7.452834       202.8019 
 2397   0.0000       7.455742       202.8810 
 2398   0.0000       7.459361       202.9795 
 2399   0.0000       7.479556       203.5291 
 2400   0.0000       7.482799       203.6173 
 2401   0.0000       7.490306       203.8216 
 2402   0.0000       7.495738       203.9694 
 2403   0.0000       7.496334       203.9856 
 2404   0.0000       7.497845       204.0267 
 2405   0.0000       7.513666       204.4572 
 2406   0.0000       7.525426       204.7773 
 2407   0.0000       7.528228       204.8535 
 2408   0.0000       7.530196       204.9070 
 2409   0.0000       7.533714       205.0028 
 2410   0.0000       7.543896       205.2798 
 2411   0.0000       7.553436       205.5395 
 2412   0.0000       7.554918       205.5798 
 2413   0.0000       7.572878       206.0685 
 2414   0.0000       7.581142       206.2934 
 2415   0.0000       7.595700       206.6895 
 2416   0.0000       7.635161       207.7633 
 2417   0.0000       7.644102       208.0066 
 2418   0.0000       7.664315       208.5566 
 2419   0.0000       7.675470       208.8602 
 2420   0.0000       7.679035       208.9572 
 2421   0.0000       7.700357       209.5374 
 2422   0.0000       7.716236       209.9694 
 2423   0.0000       7.740116       210.6193 
 2424   0.0000       8.026224       218.4046 
 2425   0.0000       8.065029       219.4606 
 2426   0.0000       8.079671       219.8590 
 2427   0.0000       8.096686       220.3220 
 2428   0.0000       8.098520       220.3719 
 2429   0.0000       8.102420       220.4780 
 2430   0.0000       8.134206       221.3430 
 2431   0.0000       8.144727       221.6293 
 2432   0.0000       8.155075       221.9109 
 2433   0.0000       8.159026       222.0184 
 2434   0.0000       8.165221       222.1870 
 2435   0.0000       8.183497       222.6843 
 2436   0.0000       8.209732       223.3982 
 2437   0.0000       8.212741       223.4800 
 2438   0.0000       8.218227       223.6293 
 2439   0.0000       8.219152       223.6545 
 2440   0.0000       8.227550       223.8830 
 2441   0.0000       8.231443       223.9889 
 2442   0.0000       8.247808       224.4343 
 2443   0.0000       8.256086       224.6595 
 2444   0.0000       8.262031       224.8213 
 2445   0.0000       8.267269       224.9638 
 2446   0.0000       8.315602       226.2790 
 2447   0.0000       8.335760       226.8276 
 2448   0.0000       8.385243       228.1741 
 2449   0.0000       8.390561       228.3188 
 2450   0.0000       8.477316       230.6795 
 2451   0.0000       8.486879       230.9397 
 2452   0.0000       8.523078       231.9247 
 2453   0.0000       8.534696       232.2409 
 2454   0.0000      12.877114       350.4041 
 2455   0.0000      12.955531       352.5379 
 2456   0.0000      13.131368       357.3227 
 2457   0.0000      13.289573       361.6277 
 2458   0.0000      13.320875       362.4794 
 2459   0.0000      13.402153       364.6911 
 2460   0.0000      13.427662       365.3852 
 2461   0.0000      13.467766       366.4765 
 2462   0.0000      13.498383       367.3097 
 2463   0.0000      13.544495       368.5644 
 2464   0.0000      13.555459       368.8628 
 2465   0.0000      13.595507       369.9526 
 2466   0.0000      13.609616       370.3365 
 2467   0.0000      13.804060       375.6276 
 2468   0.0000      13.919147       378.7592 
 2469   0.0000      14.110776       383.9737 
 2470   0.0000      14.157814       385.2537 
 2471   0.0000      14.168789       385.5524 
 2472   0.0000      14.317336       389.5945 
 2473   0.0000      14.322930       389.7467 
 2474   0.0000      14.426316       392.5600 
 2475   0.0000      14.515753       394.9937 
 2476   0.0000      14.527005       395.2999 
 2477   0.0000      14.720024       400.5522 
 2478   0.0000      14.944150       406.6510 
 2479   0.0000      15.029337       408.9690 
 2480   0.0000      15.105186       411.0330 
 2481   0.0000      15.254306       415.0908 
 2482   0.0000      15.582143       424.0117 
 2483   0.0000      15.650346       425.8676 
 2484   0.0000      15.874685       431.9721 
 2485   0.0000      16.036748       436.3821 
 2486   0.0000      16.303955       443.6532 
 2487   0.0000      17.022862       463.2156 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.637160
   1 H :    0.186857
   2 H :    0.199522
   3 C :    0.267290
   4 H :    0.138232
   5 H :    0.135806
   6 C :   -0.106007
   7 H :    0.168620
   8 H :    0.104953
   9 C :   -0.384537
  10 H :    0.222777
  11 H :    0.227780
  12 O :   -0.553932
  13 H :    0.234589
  14 O :   -0.377660
  15 H :    0.180274
  16 O :   -0.553329
  17 H :    0.266078
  18 H :    0.248168
  19 O :   -0.521571
  20 H :    0.249404
  21 H :    0.258580
  22 O :   -0.535508
  23 H :    0.239173
  24 H :    0.286627
  25 O :   -0.496859
  26 H :    0.216825
  27 H :    0.267135
  28 O :   -0.622923
  29 H :    0.277191
  30 H :    0.292966
  31 O :   -0.531471
  32 H :    0.264571
  33 H :    0.234130
  34 O :   -0.627269
  35 H :    0.282764
  36 H :    0.342999
  37 O :   -0.439256
  38 H :    0.246716
  39 H :    0.243453
  40 O :   -0.654738
  41 H :    0.324419
  42 H :    0.288795
  43 O :   -0.565325
  44 H :    0.298183
  45 H :    0.264764
  46 O :   -0.610017
  47 H :    0.281070
  48 H :    0.319587
  49 O :   -0.501402
  50 H :    0.273419
  51 H :    0.235680
  52 O :   -0.613726
  53 H :    0.342049
  54 H :    0.307200
  55 O :   -0.618633
  56 H :    0.308115
  57 H :    0.312687
  58 O :   -0.595761
  59 H :    0.353078
  60 H :    0.257303
  61 O :   -0.578761
  62 H :    0.277281
  63 H :    0.288510
  64 O :   -0.724597
  65 H :    0.369739
  66 H :    0.329366
  67 O :   -0.499739
  68 H :    0.282638
  69 H :    0.227325
  70 O :   -0.578189
  71 H :    0.285743
  72 H :    0.290451
  73 O :   -0.633812
  74 H :    0.385382
  75 H :    0.243323
  76 O :   -0.528614
  77 H :    0.276250
  78 H :    0.247001
  79 O :   -0.590431
  80 H :    0.250567
  81 H :    0.333621
  82 O :   -0.638891
  83 H :    0.343377
  84 H :    0.365544
  85 O :   -0.589756
  86 H :    0.264206
  87 H :    0.345968
  88 O :   -0.534431
  89 H :    0.325712
  90 H :    0.258566
  91 O :   -0.679096
  92 H :    0.290600
  93 H :    0.346904
  94 O :   -0.662017
  95 H :    0.354863
  96 H :    0.314085
  97 O :   -0.507519
  98 H :    0.237817
  99 H :    0.308267
 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
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.620496
   1 H :    0.177372
   2 H :    0.139923
   3 C :   -0.448002
   4 H :    0.224716
   5 H :    0.195207
   6 C :   -0.390880
   7 H :    0.170052
   8 H :    0.195057
   9 C :   -0.581380
  10 H :    0.165028
  11 H :    0.117994
  12 O :    0.267860
  13 H :   -0.038901
  14 O :    0.331262
  15 H :   -0.082899
  16 O :    0.297279
  17 H :   -0.151447
  18 H :   -0.133057
  19 O :    0.339995
  20 H :   -0.143165
  21 H :   -0.227732
  22 O :    0.328217
  23 H :   -0.129150
  24 H :   -0.156742
  25 O :    0.279629
  26 H :   -0.059509
  27 H :   -0.216365
  28 O :    0.268746
  29 H :   -0.111480
  30 H :   -0.165203
  31 O :    0.253264
  32 H :   -0.238254
  33 H :   -0.108484
  34 O :    0.225159
  35 H :   -0.198484
  36 H :   -0.085364
  37 O :    0.405641
  38 H :   -0.134377
  39 H :   -0.146031
  40 O :    0.157079
  41 H :   -0.159386
  42 H :   -0.136700
  43 O :    0.220186
  44 H :   -0.128830
  45 H :   -0.181270
  46 O :    0.183650
  47 H :   -0.083049
  48 H :   -0.154544
  49 O :    0.156430
  50 H :   -0.064931
  51 H :   -0.110825
  52 O :    0.258295
  53 H :   -0.066479
  54 H :   -0.095212
  55 O :    0.260075
  56 H :   -0.124063
  57 H :   -0.129847
  58 O :    0.218580
  59 H :   -0.013870
  60 H :   -0.149547
  61 O :    0.208821
  62 H :   -0.124414
  63 H :   -0.134930
  64 O :    0.151804
  65 H :   -0.141180
  66 H :   -0.078399
  67 O :    0.236519
  68 H :   -0.089940
  69 H :   -0.126623
  70 O :    0.182192
  71 H :   -0.066610
  72 H :   -0.084368
  73 O :    0.196361
  74 H :   -0.040498
  75 H :   -0.168006
  76 O :    0.286650
  77 H :   -0.146304
  78 H :   -0.122478
  79 O :    0.241377
  80 H :   -0.182334
  81 H :   -0.041886
  82 O :    0.251972
  83 H :   -0.039494
  84 H :   -0.011121
  85 O :    0.262802
  86 H :   -0.166156
  87 H :   -0.076683
  88 O :    0.292113
  89 H :   -0.041614
  90 H :   -0.147604
  91 O :    0.183232
  92 H :   -0.148651
  93 H :   -0.125666
  94 O :    0.191510
  95 H :   -0.091444
  96 H :   -0.067979
  97 O :    0.294453
  98 H :   -0.101516
  99 H :   -0.084653
 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
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.575133  s :     2.575133
      pz      :     0.834678  p :     2.523466
      px      :     0.905279
      py      :     0.783508
      dz2     :     0.230893  d :     1.037489
      dxz     :     0.188234
      dyz     :     0.287576
      dx2y2   :     0.185913
      dxy     :     0.144872
      f0      :     0.091058  f :     0.484408
      f+1     :     0.050475
      f-1     :     0.104922
      f+2     :     0.083703
      f-2     :     0.089082
      f+3     :     0.032338
      f-3     :     0.032830
  1 H s       :     0.659906  s :     0.659906
      pz      :     0.037249  p :     0.137469
      px      :     0.041202
      py      :     0.059019
      dz2     :     0.003112  d :     0.025253
      dxz     :     0.003042
      dyz     :     0.007074
      dx2y2   :     0.006573
      dxy     :     0.005452
  2 H s       :     0.666047  s :     0.666047
      pz      :     0.044165  p :     0.161752
      px      :     0.074894
      py      :     0.042693
      dz2     :     0.003792  d :     0.032279
      dxz     :     0.009652
      dyz     :     0.001962
      dx2y2   :     0.007705
      dxy     :     0.009167
  3 C s       :     2.571929  s :     2.571929
      pz      :     0.888445  p :     2.585976
      px      :     0.845394
      py      :     0.852137
      dz2     :     0.206854  d :     0.914605
      dxz     :     0.171692
      dyz     :     0.219660
      dx2y2   :     0.123320
      dxy     :     0.193080
      f0      :     0.072627  f :     0.375492
      f+1     :     0.043999
      f-1     :     0.071298
      f+2     :     0.059432
      f-2     :     0.067661
      f+3     :     0.032013
      f-3     :     0.028461
  4 H s       :     0.627226  s :     0.627226
      pz      :     0.033878  p :     0.124524
      px      :     0.040817
      py      :     0.049829
      dz2     :     0.003269  d :     0.023535
      dxz     :     0.003273
      dyz     :     0.005407
      dx2y2   :     0.006002
      dxy     :     0.005584
  5 H s       :     0.638656  s :     0.638656
      pz      :     0.035191  p :     0.139809
      px      :     0.062190
      py      :     0.042428
      dz2     :     0.002893  d :     0.026328
      dxz     :     0.006691
      dyz     :     0.002304
      dx2y2   :     0.006891
      dxy     :     0.007547
  6 C s       :     2.574613  s :     2.574613
      pz      :     0.881741  p :     2.592629
      px      :     0.845623
      py      :     0.865265
      dz2     :     0.224607  d :     0.872171
      dxz     :     0.152903
      dyz     :     0.219774
      dx2y2   :     0.096269
      dxy     :     0.178618
      f0      :     0.065524  f :     0.351467
      f+1     :     0.049742
      f-1     :     0.078798
      f+2     :     0.045150
      f-2     :     0.061066
      f+3     :     0.030742
      f-3     :     0.020446
  7 H s       :     0.639089  s :     0.639089
      pz      :     0.044848  p :     0.160167
      px      :     0.068852
      py      :     0.046466
      dz2     :     0.003065  d :     0.030692
      dxz     :     0.008707
      dyz     :     0.002403
      dx2y2   :     0.007804
      dxy     :     0.008713
  8 H s       :     0.651441  s :     0.651441
      pz      :     0.035263  p :     0.129830
      px      :     0.042402
      py      :     0.052165
      dz2     :     0.003199  d :     0.023671
      dxz     :     0.002994
      dyz     :     0.004820
      dx2y2   :     0.006427
      dxy     :     0.006231
  9 C s       :     2.585816  s :     2.585816
      pz      :     0.914738  p :     2.525051
      px      :     0.770713
      py      :     0.839600
      dz2     :     0.176478  d :     1.007863
      dxz     :     0.197341
      dyz     :     0.240642
      dx2y2   :     0.177600
      dxy     :     0.215802
      f0      :     0.085852  f :     0.462651
      f+1     :     0.054436
      f-1     :     0.046978
      f+2     :     0.035727
      f-2     :     0.084386
      f+3     :     0.086318
      f-3     :     0.068954
 10 H s       :     0.660093  s :     0.660093
      pz      :     0.042603  p :     0.147753
      px      :     0.054570
      py      :     0.050580
      dz2     :     0.003888  d :     0.027126
      dxz     :     0.004946
      dyz     :     0.004791
      dx2y2   :     0.006010
      dxy     :     0.007492
 11 H s       :     0.689776  s :     0.689776
      pz      :     0.063871  p :     0.162067
      px      :     0.038470
      py      :     0.059725
      dz2     :     0.008573  d :     0.030163
      dxz     :     0.003524
      dyz     :     0.008632
      dx2y2   :     0.003877
      dxy     :     0.005557
 12 O s       :     3.114533  s :     3.114533
      pz      :     1.482131  p :     4.231743
      px      :     1.431638
      py      :     1.317974
      dz2     :     0.022999  d :     0.316964
      dxz     :     0.064690
      dyz     :     0.059114
      dx2y2   :     0.102704
      dxy     :     0.067457
      f0      :     0.008744  f :     0.068901
      f+1     :     0.005509
      f-1     :     0.002950
      f+2     :     0.007323
      f-2     :     0.013495
      f+3     :     0.020107
      f-3     :     0.010773
 13 H s       :     0.575222  s :     0.575222
      pz      :     0.124161  p :     0.370714
      px      :     0.080085
      py      :     0.166467
      dz2     :     0.019560  d :     0.092965
      dxz     :     0.006953
      dyz     :     0.026710
      dx2y2   :     0.018794
      dxy     :     0.020949
 14 O s       :     3.116055  s :     3.116055
      pz      :     1.394093  p :     4.182169
      px      :     1.362494
      py      :     1.425581
      dz2     :     0.065145  d :     0.301597
      dxz     :     0.066148
      dyz     :     0.054083
      dx2y2   :     0.069173
      dxy     :     0.047048
      f0      :     0.009336  f :     0.068916
      f+1     :     0.004562
      f-1     :     0.014905
      f+2     :     0.011728
      f-2     :     0.013182
      f+3     :     0.010698
      f-3     :     0.004505
 15 H s       :     0.575967  s :     0.575967
      pz      :     0.106305  p :     0.398501
      px      :     0.190719
      py      :     0.101477
      dz2     :     0.016501  d :     0.108431
      dxz     :     0.030162
      dyz     :     0.005813
      dx2y2   :     0.025748
      dxy     :     0.030208
 16 O s       :     3.165980  s :     3.165980
      pz      :     1.553449  p :     4.394652
      px      :     1.469398
      py      :     1.371805
      dz2     :     0.011566  d :     0.119522
      dxz     :     0.036522
      dyz     :     0.015312
      dx2y2   :     0.010747
      dxy     :     0.045375
      f0      :     0.001995  f :     0.022567
      f+1     :     0.002611
      f-1     :     0.001696
      f+2     :     0.001874
      f-2     :     0.004261
      f+3     :     0.004834
      f-3     :     0.005297
 17 H s       :     0.601038  s :     0.601038
      pz      :     0.125319  p :     0.449251
      px      :     0.164312
      py      :     0.159620
      dz2     :     0.015959  d :     0.101158
      dxz     :     0.016042
      dyz     :     0.018614
      dx2y2   :     0.025512
      dxy     :     0.025030
 18 H s       :     0.613521  s :     0.613521
      pz      :     0.113967  p :     0.417536
      px      :     0.176534
      py      :     0.127036
      dz2     :     0.012019  d :     0.101999
      dxz     :     0.018921
      dyz     :     0.015811
      dx2y2   :     0.030606
      dxy     :     0.024642
 19 O s       :     3.134749  s :     3.134749
      pz      :     1.489515  p :     4.406309
      px      :     1.430504
      py      :     1.486290
      dz2     :     0.005287  d :     0.100681
      dxz     :     0.024866
      dyz     :     0.024961
      dx2y2   :     0.023905
      dxy     :     0.021663
      f0      :     0.002764  f :     0.018266
      f+1     :     0.000894
      f-1     :     0.000799
      f+2     :     0.004633
      f-2     :     0.002654
      f+3     :     0.003636
      f-3     :     0.002885
 20 H s       :     0.613104  s :     0.613104
      pz      :     0.132698  p :     0.426225
      px      :     0.184025
      py      :     0.109503
      dz2     :     0.022002  d :     0.103835
      dxz     :     0.024646
      dyz     :     0.011718
      dx2y2   :     0.020960
      dxy     :     0.024509
 21 H s       :     0.626088  s :     0.626088
      pz      :     0.153435  p :     0.489489
      px      :     0.110872
      py      :     0.225181
      dz2     :     0.024158  d :     0.112156
      dxz     :     0.011299
      dyz     :     0.027286
      dx2y2   :     0.025633
      dxy     :     0.023779
 22 O s       :     3.151630  s :     3.151630
      pz      :     1.612153  p :     4.379593
      px      :     1.349293
      py      :     1.418147
      dz2     :     0.025277  d :     0.119060
      dxz     :     0.008758
      dyz     :     0.011667
      dx2y2   :     0.043512
      dxy     :     0.029847
      f0      :     0.002118  f :     0.021500
      f+1     :     0.002425
      f-1     :     0.001923
      f+2     :     0.000831
      f-2     :     0.001337
      f+3     :     0.010221
      f-3     :     0.002645
 23 H s       :     0.623684  s :     0.623684
      pz      :     0.115992  p :     0.402998
      px      :     0.197572
      py      :     0.089435
      dz2     :     0.008985  d :     0.102468
      dxz     :     0.037275
      dyz     :     0.000299
      dx2y2   :     0.025202
      dxy     :     0.030706
 24 H s       :     0.613498  s :     0.613498
      pz      :     0.118468  p :     0.443788
      px      :     0.093908
      py      :     0.231412
      dz2     :     0.009788  d :     0.099456
      dxz     :     0.005036
      dyz     :     0.030809
      dx2y2   :     0.030521
      dxy     :     0.023302
 25 O s       :     3.175629  s :     3.175629
      pz      :     1.397759  p :     4.414883
      px      :     1.600667
      py      :     1.416457
      dz2     :     0.036949  d :     0.109223
      dxz     :     0.015122
      dyz     :     0.016239
      dx2y2   :     0.019122
      dxy     :     0.021791
      f0      :     0.005864  f :     0.020635
      f+1     :     0.001230
      f-1     :     0.005409
      f+2     :     0.000873
      f-2     :     0.001328
      f+3     :     0.003937
      f-3     :     0.001994
 26 H s       :     0.624037  s :     0.624037
      pz      :     0.162969  p :     0.344777
      px      :     0.101123
      py      :     0.080685
      dz2     :     0.033645  d :     0.090694
      dxz     :     0.027471
      dyz     :     0.023127
      dx2y2   :     0.002993
      dxy     :     0.003460
 27 H s       :     0.610539  s :     0.610539
      pz      :     0.099881  p :     0.495222
      px      :     0.154623
      py      :     0.240718
      dz2     :     0.009276  d :     0.110604
      dxz     :     0.005155
      dyz     :     0.029502
      dx2y2   :     0.032803
      dxy     :     0.033868
 28 O s       :     3.183090  s :     3.183090
      pz      :     1.309542  p :     4.421642
      px      :     1.466367
      py      :     1.645733
      dz2     :     0.019715  d :     0.105865
      dxz     :     0.054361
      dyz     :     0.007465
      dx2y2   :     0.018796
      dxy     :     0.005527
      f0      :     0.003391  f :     0.020658
      f+1     :     0.007275
      f-1     :     0.000598
      f+2     :     0.006483
      f-2     :     0.000788
      f+3     :     0.001317
      f-3     :     0.000806
 29 H s       :     0.615693  s :     0.615693
      pz      :     0.155456  p :     0.396522
      px      :     0.126846
      py      :     0.114221
      dz2     :     0.026846  d :     0.099264
      dxz     :     0.031000
      dyz     :     0.028769
      dx2y2   :     0.005585
      dxy     :     0.007064
 30 H s       :     0.602477  s :     0.602477
      pz      :     0.137789  p :     0.460191
      px      :     0.197245
      py      :     0.125157
      dz2     :     0.022546  d :     0.102535
      dxz     :     0.023201
      dyz     :     0.013443
      dx2y2   :     0.019838
      dxy     :     0.023507
 31 O s       :     3.185771  s :     3.185771
      pz      :     1.473007  p :     4.455447
      px      :     1.375661
      py      :     1.606778
      dz2     :     0.033151  d :     0.087119
      dxz     :     0.017195
      dyz     :     0.008789
      dx2y2   :     0.016947
      dxy     :     0.011036
      f0      :     0.004433  f :     0.018399
      f+1     :     0.005813
      f-1     :     0.001792
      f+2     :     0.000545
      f-2     :     0.001107
      f+3     :     0.001122
      f-3     :     0.003586
 32 H s       :     0.611556  s :     0.611556
      pz      :     0.263328  p :     0.515714
      px      :     0.117729
      py      :     0.134657
      dz2     :     0.038057  d :     0.110984
      dxz     :     0.027381
      dyz     :     0.035169
      dx2y2   :     0.004828
      dxy     :     0.005548
 33 H s       :     0.631647  s :     0.631647
      pz      :     0.095047  p :     0.377320
      px      :     0.155989
      py      :     0.126284
      dz2     :     0.008207  d :     0.099518
      dxz     :     0.028018
      dyz     :     0.003477
      dx2y2   :     0.028282
      dxy     :     0.031533
 34 O s       :     3.192691  s :     3.192691
      pz      :     1.329445  p :     4.480606
      px      :     1.505773
      py      :     1.645388
      dz2     :     0.029161  d :     0.084314
      dxz     :     0.027237
      dyz     :     0.004715
      dx2y2   :     0.017505
      dxy     :     0.005697
      f0      :     0.005001  f :     0.017229
      f+1     :     0.003501
      f-1     :     0.001864
      f+2     :     0.002961
      f-2     :     0.001328
      f+3     :     0.001354
      f-3     :     0.001220
 35 H s       :     0.610159  s :     0.610159
      pz      :     0.135750  p :     0.483101
      px      :     0.220132
      py      :     0.127220
      dz2     :     0.021202  d :     0.105224
      dxz     :     0.023257
      dyz     :     0.009729
      dx2y2   :     0.023756
      dxy     :     0.027280
 36 H s       :     0.612378  s :     0.612378
      pz      :     0.157007  p :     0.374531
      px      :     0.101997
      py      :     0.115527
      dz2     :     0.029833  d :     0.098455
      dxz     :     0.031629
      dyz     :     0.032849
      dx2y2   :     0.002076
      dxy     :     0.002068
 37 O s       :     3.133132  s :     3.133132
      pz      :     1.415572  p :     4.309999
      px      :     1.325282
      py      :     1.569144
      dz2     :     0.029732  d :     0.126764
      dxz     :     0.038673
      dyz     :     0.017827
      dx2y2   :     0.028014
      dxy     :     0.012518
      f0      :     0.003407  f :     0.024464
      f+1     :     0.007340
      f-1     :     0.003561
      f+2     :     0.002923
      f-2     :     0.003191
      f+3     :     0.002684
      f-3     :     0.001358
 38 H s       :     0.623162  s :     0.623162
      pz      :     0.113264  p :     0.400793
      px      :     0.165753
      py      :     0.121776
      dz2     :     0.009677  d :     0.110422
      dxz     :     0.036285
      dyz     :     0.003258
      dx2y2   :     0.025177
      dxy     :     0.036025
 39 H s       :     0.614800  s :     0.614800
      pz      :     0.200039  p :     0.423691
      px      :     0.096511
      py      :     0.127142
      dz2     :     0.036229  d :     0.107539
      dxz     :     0.022925
      dyz     :     0.030465
      dx2y2   :     0.010089
      dxy     :     0.007832
 40 O s       :     3.206831  s :     3.206831
      pz      :     1.440384  p :     4.544995
      px      :     1.450033
      py      :     1.654578
      dz2     :     0.020386  d :     0.075226
      dxz     :     0.016014
      dyz     :     0.014766
      dx2y2   :     0.018404
      dxy     :     0.005655
      f0      :     0.002658  f :     0.015869
      f+1     :     0.001631
      f-1     :     0.004083
      f+2     :     0.002273
      f-2     :     0.001447
      f+3     :     0.002450
      f-3     :     0.001327
 41 H s       :     0.612420  s :     0.612420
      pz      :     0.102538  p :     0.449764
      px      :     0.230978
      py      :     0.116248
      dz2     :     0.013408  d :     0.097202
      dxz     :     0.025108
      dyz     :     0.003934
      dx2y2   :     0.024433
      dxy     :     0.030319
 42 H s       :     0.622275  s :     0.622275
      pz      :     0.195577  p :     0.418369
      px      :     0.085833
      py      :     0.136958
      dz2     :     0.032469  d :     0.096056
      dxz     :     0.022322
      dyz     :     0.029042
      dx2y2   :     0.006908
      dxy     :     0.005315
 43 O s       :     3.182980  s :     3.182980
      pz      :     1.537418  p :     4.481921
      px      :     1.325623
      py      :     1.618880
      dz2     :     0.024034  d :     0.097980
      dxz     :     0.026089
      dyz     :     0.007419
      dx2y2   :     0.031491
      dxy     :     0.008947
      f0      :     0.001385  f :     0.016933
      f+1     :     0.005712
      f-1     :     0.001434
      f+2     :     0.001685
      f-2     :     0.001912
      f+3     :     0.002137
      f-3     :     0.002669
 44 H s       :     0.608968  s :     0.608968
      pz      :     0.199392  p :     0.419648
      px      :     0.104727
      py      :     0.115529
      dz2     :     0.030842  d :     0.100214
      dxz     :     0.021764
      dyz     :     0.024879
      dx2y2   :     0.010280
      dxy     :     0.012449
 45 H s       :     0.620630  s :     0.620630
      pz      :     0.105075  p :     0.458427
      px      :     0.228236
      py      :     0.125116
      dz2     :     0.008228  d :     0.102212
      dxz     :     0.032302
      dyz     :     0.001355
      dx2y2   :     0.024968
      dxy     :     0.035360
 46 O s       :     3.203701  s :     3.203701
      pz      :     1.529914  p :     4.522699
      px      :     1.440770
      py      :     1.552015
      dz2     :     0.001248  d :     0.074413
      dxz     :     0.024223
      dyz     :     0.016957
      dx2y2   :     0.005890
      dxy     :     0.026095
      f0      :     0.002473  f :     0.015536
      f+1     :     0.001752
      f-1     :     0.000471
      f+2     :     0.000542
      f-2     :     0.005513
      f+3     :     0.002177
      f-3     :     0.002609
 47 H s       :     0.628788  s :     0.628788
      pz      :     0.111801  p :     0.360002
      px      :     0.117428
      py      :     0.130773
      dz2     :     0.018685  d :     0.094259
      dxz     :     0.016585
      dyz     :     0.017029
      dx2y2   :     0.020559
      dxy     :     0.021402
 48 H s       :     0.615024  s :     0.615024
      pz      :     0.143849  p :     0.439926
      px      :     0.161427
      py      :     0.134650
      dz2     :     0.021953  d :     0.099593
      dxz     :     0.018046
      dyz     :     0.017981
      dx2y2   :     0.020213
      dxy     :     0.021400
 49 O s       :     3.247243  s :     3.247243
      pz      :     1.706613  p :     4.512906
      px      :     1.322598
      py      :     1.483695
      dz2     :     0.011976  d :     0.065383
      dxz     :     0.001124
      dyz     :     0.001849
      dx2y2   :     0.025587
      dxy     :     0.024846
      f0      :     0.001220  f :     0.018037
      f+1     :     0.002196
      f-1     :     0.001732
      f+2     :     0.000156
      f-2     :     0.000103
      f+3     :     0.007743
      f-3     :     0.004887
 50 H s       :     0.621328  s :     0.621328
      pz      :     0.104535  p :     0.354912
      px      :     0.080840
      py      :     0.169536
      dz2     :     0.007849  d :     0.088690
      dxz     :     0.006749
      dyz     :     0.024015
      dx2y2   :     0.028817
      dxy     :     0.021261
 51 H s       :     0.634251  s :     0.634251
      pz      :     0.116152  p :     0.378368
      px      :     0.155120
      py      :     0.107096
      dz2     :     0.008458  d :     0.098206
      dxz     :     0.032635
      dyz     :     0.002691
      dx2y2   :     0.022830
      dxy     :     0.031591
 52 O s       :     3.193737  s :     3.193737
      pz      :     1.409795  p :     4.451103
      px      :     1.602016
      py      :     1.439292
      dz2     :     0.026296  d :     0.078237
      dxz     :     0.003304
      dyz     :     0.020651
      dx2y2   :     0.010271
      dxy     :     0.017715
      f0      :     0.004985  f :     0.018628
      f+1     :     0.002382
      f-1     :     0.004073
      f+2     :     0.001143
      f-2     :     0.001097
      f+3     :     0.003203
      f-3     :     0.001744
 53 H s       :     0.607733  s :     0.607733
      pz      :     0.169875  p :     0.362305
      px      :     0.102778
      py      :     0.089653
      dz2     :     0.034917  d :     0.096441
      dxz     :     0.029366
      dyz     :     0.026352
      dx2y2   :     0.002540
      dxy     :     0.003265
 54 H s       :     0.618942  s :     0.618942
      pz      :     0.086035  p :     0.376015
      px      :     0.141671
      py      :     0.148310
      dz2     :     0.010080  d :     0.100255
      dxz     :     0.010531
      dyz     :     0.018671
      dx2y2   :     0.034397
      dxy     :     0.026576
 55 O s       :     3.176054  s :     3.176054
      pz      :     1.600836  p :     4.471763
      px      :     1.413177
      py      :     1.457749
      dz2     :     0.008207  d :     0.075985
      dxz     :     0.009320
      dyz     :     0.015703
      dx2y2   :     0.030520
      dxy     :     0.012236
      f0      :     0.001065  f :     0.016123
      f+1     :     0.002437
      f-1     :     0.001018
      f+2     :     0.003997
      f-2     :     0.000840
      f+3     :     0.003600
      f-3     :     0.003166
 56 H s       :     0.629350  s :     0.629350
      pz      :     0.112604  p :     0.390649
      px      :     0.181722
      py      :     0.096323
      dz2     :     0.008597  d :     0.104064
      dxz     :     0.034083
      dyz     :     0.002454
      dx2y2   :     0.029711
      dxy     :     0.029219
 57 H s       :     0.602494  s :     0.602494
      pz      :     0.133934  p :     0.430531
      px      :     0.087826
      py      :     0.208771
      dz2     :     0.018865  d :     0.096822
      dxz     :     0.006569
      dyz     :     0.028253
      dx2y2   :     0.022882
      dxy     :     0.020252
 58 O s       :     3.217749  s :     3.217749
      pz      :     1.489965  p :     4.460129
      px      :     1.590182
      py      :     1.379982
      dz2     :     0.023152  d :     0.084637
      dxz     :     0.010490
      dyz     :     0.008396
      dx2y2   :     0.033085
      dxy     :     0.009514
      f0      :     0.001390  f :     0.018905
      f+1     :     0.003917
      f-1     :     0.004613
      f+2     :     0.001394
      f-2     :     0.001444
      f+3     :     0.001903
      f-3     :     0.004243
 59 H s       :     0.598566  s :     0.598566
      pz      :     0.150552  p :     0.329766
      px      :     0.107526
      py      :     0.071687
      dz2     :     0.029525  d :     0.085538
      dxz     :     0.024779
      dyz     :     0.017303
      dx2y2   :     0.007695
      dxy     :     0.006236
 60 H s       :     0.627936  s :     0.627936
      pz      :     0.100279  p :     0.419205
      px      :     0.114345
      py      :     0.204581
      dz2     :     0.008645  d :     0.102406
      dxz     :     0.000236
      dyz     :     0.032150
      dx2y2   :     0.025109
      dxy     :     0.036267
 61 O s       :     3.210030  s :     3.210030
      pz      :     1.325830  p :     4.497226
      px      :     1.638092
      py      :     1.533303
      dz2     :     0.012026  d :     0.065907
      dxz     :     0.011563
      dyz     :     0.033634
      dx2y2   :     0.005759
      dxy     :     0.002925
      f0      :     0.001873  f :     0.018016
      f+1     :     0.002192
      f-1     :     0.005099
      f+2     :     0.003875
      f-2     :     0.003323
      f+3     :     0.000295
      f-3     :     0.001359
 62 H s       :     0.628302  s :     0.628302
      pz      :     0.114456  p :     0.392298
      px      :     0.117379
      py      :     0.160462
      dz2     :     0.025074  d :     0.103815
      dxz     :     0.017942
      dyz     :     0.024651
      dx2y2   :     0.017183
      dxy     :     0.018964
 63 H s       :     0.620086  s :     0.620086
      pz      :     0.155309  p :     0.416610
      px      :     0.132638
      py      :     0.128662
      dz2     :     0.026057  d :     0.098234
      dxz     :     0.023332
      dyz     :     0.026167
      dx2y2   :     0.011781
      dxy     :     0.010897
 64 O s       :     3.219892  s :     3.219892
      pz      :     1.576577  p :     4.547950
      px      :     1.633571
      py      :     1.337803
      dz2     :     0.003472  d :     0.064563
      dxz     :     0.006092
      dyz     :     0.030920
      dx2y2   :     0.010493
      dxy     :     0.013586
      f0      :     0.002614  f :     0.015791
      f+1     :     0.000433
      f-1     :     0.002342
      f+2     :     0.003642
      f-2     :     0.003607
      f+3     :     0.001029
      f-3     :     0.002125
 65 H s       :     0.614831  s :     0.614831
      pz      :     0.139537  p :     0.431543
      px      :     0.144478
      py      :     0.147528
      dz2     :     0.017219  d :     0.094806
      dxz     :     0.015049
      dyz     :     0.022267
      dx2y2   :     0.021695
      dxy     :     0.018576
 66 H s       :     0.617221  s :     0.617221
      pz      :     0.129076  p :     0.364882
      px      :     0.102831
      py      :     0.132975
      dz2     :     0.017112  d :     0.096297
      dxz     :     0.009759
      dyz     :     0.028072
      dx2y2   :     0.018640
      dxy     :     0.022714
 67 O s       :     3.197415  s :     3.197415
      pz      :     1.405249  p :     4.473466
      px      :     1.565927
      py      :     1.502290
      dz2     :     0.020339  d :     0.076285
      dxz     :     0.012412
      dyz     :     0.016041
      dx2y2   :     0.008901
      dxy     :     0.018593
      f0      :     0.003251  f :     0.016315
      f+1     :     0.004496
      f-1     :     0.001023
      f+2     :     0.000684
      f-2     :     0.003074
      f+3     :     0.002854
      f-3     :     0.000933
 68 H s       :     0.620736  s :     0.620736
      pz      :     0.159254  p :     0.370712
      px      :     0.116759
      py      :     0.094699
      dz2     :     0.032808  d :     0.098492
      dxz     :     0.029958
      dyz     :     0.024974
      dx2y2   :     0.005195
      dxy     :     0.005556
 69 H s       :     0.631027  s :     0.631027
      pz      :     0.094259  p :     0.396145
      px      :     0.133537
      py      :     0.168350
      dz2     :     0.015572  d :     0.099451
      dxz     :     0.011794
      dyz     :     0.018132
      dx2y2   :     0.028739
      dxy     :     0.025214
 70 O s       :     3.227753  s :     3.227753
      pz      :     1.355631  p :     4.481230
      px      :     1.521954
      py      :     1.603646
      dz2     :     0.035789  d :     0.088970
      dxz     :     0.023998
      dyz     :     0.010095
      dx2y2   :     0.004668
      dxy     :     0.014419
      f0      :     0.005133  f :     0.019855
      f+1     :     0.005391
      f-1     :     0.001813
      f+2     :     0.001295
      f-2     :     0.002491
      f+3     :     0.000562
      f-3     :     0.003169
 71 H s       :     0.602479  s :     0.602479
      pz      :     0.167975  p :     0.374785
      px      :     0.111341
      py      :     0.095469
      dz2     :     0.029431  d :     0.089346
      dxz     :     0.028267
      dyz     :     0.025903
      dx2y2   :     0.002568
      dxy     :     0.003177
 72 H s       :     0.613942  s :     0.613942
      pz      :     0.085661  p :     0.372104
      px      :     0.161322
      py      :     0.125121
      dz2     :     0.014433  d :     0.098322
      dxz     :     0.019051
      dyz     :     0.008712
      dx2y2   :     0.029975
      dxy     :     0.026151
 73 O s       :     3.206350  s :     3.206350
      pz      :     1.450375  p :     4.514673
      px      :     1.516060
      py      :     1.548239
      dz2     :     0.014200  d :     0.067257
      dxz     :     0.015830
      dyz     :     0.010386
      dx2y2   :     0.006942
      dxy     :     0.019898
      f0      :     0.001723  f :     0.015359
      f+1     :     0.003029
      f-1     :     0.002023
      f+2     :     0.001908
      f-2     :     0.002704
      f+3     :     0.003148
      f-3     :     0.000824
 74 H s       :     0.606470  s :     0.606470
      pz      :     0.144357  p :     0.344578
      px      :     0.107809
      py      :     0.092412
      dz2     :     0.029569  d :     0.089450
      dxz     :     0.022034
      dyz     :     0.019746
      dx2y2   :     0.008071
      dxy     :     0.010031
 75 H s       :     0.642163  s :     0.642163
      pz      :     0.103478  p :     0.418713
      px      :     0.132506
      py      :     0.182728
      dz2     :     0.015763  d :     0.107130
      dxz     :     0.011929
      dyz     :     0.021553
      dx2y2   :     0.031559
      dxy     :     0.026326
 76 O s       :     3.184056  s :     3.184056
      pz      :     1.551024  p :     4.429178
      px      :     1.356729
      py      :     1.521425
      dz2     :     0.019297  d :     0.081078
      dxz     :     0.019249
      dyz     :     0.009212
      dx2y2   :     0.003598
      dxy     :     0.029723
      f0      :     0.000947  f :     0.019038
      f+1     :     0.002780
      f-1     :     0.002317
      f+2     :     0.000348
      f-2     :     0.004874
      f+3     :     0.004321
      f-3     :     0.003452
 77 H s       :     0.589607  s :     0.589607
      pz      :     0.168132  p :     0.451566
      px      :     0.139027
      py      :     0.144407
      dz2     :     0.026470  d :     0.105131
      dxz     :     0.019491
      dyz     :     0.018474
      dx2y2   :     0.019630
      dxy     :     0.021066
 78 H s       :     0.621947  s :     0.621947
      pz      :     0.111457  p :     0.394629
      px      :     0.124853
      py      :     0.158319
      dz2     :     0.008680  d :     0.105902
      dxz     :     0.018351
      dyz     :     0.018139
      dx2y2   :     0.035285
      dxy     :     0.025447
 79 O s       :     3.194303  s :     3.194303
      pz      :     1.310977  p :     4.461127
      px      :     1.544620
      py      :     1.605530
      dz2     :     0.024036  d :     0.084591
      dxz     :     0.027896
      dyz     :     0.013068
      dx2y2   :     0.011021
      dxy     :     0.008570
      f0      :     0.002371  f :     0.018601
      f+1     :     0.004886
      f-1     :     0.003320
      f+2     :     0.002943
      f-2     :     0.002902
      f+3     :     0.001570
      f-3     :     0.000610
 80 H s       :     0.628876  s :     0.628876
      pz      :     0.194440  p :     0.448386
      px      :     0.126205
      py      :     0.127742
      dz2     :     0.028502  d :     0.105072
      dxz     :     0.030990
      dyz     :     0.031435
      dx2y2   :     0.007629
      dxy     :     0.006516
 81 H s       :     0.606632  s :     0.606632
      pz      :     0.100191  p :     0.345373
      px      :     0.140907
      py      :     0.104276
      dz2     :     0.020398  d :     0.089881
      dxz     :     0.022407
      dyz     :     0.015623
      dx2y2   :     0.015668
      dxy     :     0.015785
 82 O s       :     3.209762  s :     3.209762
      pz      :     1.509802  p :     4.404390
      px      :     1.516125
      py      :     1.378463
      dz2     :     0.020448  d :     0.111912
      dxz     :     0.032620
      dyz     :     0.014617
      dx2y2   :     0.025609
      dxy     :     0.018618
      f0      :     0.001019  f :     0.021964
      f+1     :     0.004093
      f-1     :     0.003402
      f+2     :     0.003717
      f-2     :     0.002481
      f+3     :     0.002366
      f-3     :     0.004887
 83 H s       :     0.601288  s :     0.601288
      pz      :     0.086533  p :     0.346131
      px      :     0.087084
      py      :     0.172514
      dz2     :     0.009569  d :     0.092075
      dxz     :     0.000882
      dyz     :     0.027915
      dx2y2   :     0.025925
      dxy     :     0.027784
 84 H s       :     0.596233  s :     0.596233
      pz      :     0.123784  p :     0.329149
      px      :     0.136383
      py      :     0.068982
      dz2     :     0.022860  d :     0.085740
      dxz     :     0.024208
      dyz     :     0.010626
      dx2y2   :     0.016163
      dxy     :     0.011882
 85 O s       :     3.173399  s :     3.173399
      pz      :     1.385227  p :     4.466458
      px      :     1.490981
      py      :     1.590250
      dz2     :     0.022979  d :     0.081421
      dxz     :     0.020816
      dyz     :     0.021257
      dx2y2   :     0.010698
      dxy     :     0.005672
      f0      :     0.002837  f :     0.015919
      f+1     :     0.001197
      f-1     :     0.004513
      f+2     :     0.003860
      f-2     :     0.000894
      f+3     :     0.001287
      f-3     :     0.001331
 86 H s       :     0.625954  s :     0.625954
      pz      :     0.191745  p :     0.434645
      px      :     0.107501
      py      :     0.135399
      dz2     :     0.033808  d :     0.105557
      dxz     :     0.027382
      dyz     :     0.028735
      dx2y2   :     0.007847
      dxy     :     0.007784
 87 H s       :     0.613019  s :     0.613019
      pz      :     0.092539  p :     0.366396
      px      :     0.167211
      py      :     0.106645
      dz2     :     0.017752  d :     0.097268
      dxz     :     0.023444
      dyz     :     0.008287
      dx2y2   :     0.022489
      dxy     :     0.025297
 88 O s       :     3.168926  s :     3.168926
      pz      :     1.440043  p :     4.426331
      px      :     1.634170
      py      :     1.352117
      dz2     :     0.030731  d :     0.093521
      dxz     :     0.018416
      dyz     :     0.014450
      dx2y2   :     0.021324
      dxy     :     0.008600
      f0      :     0.004843  f :     0.019111
      f+1     :     0.001858
      f-1     :     0.005916
      f+2     :     0.000872
      f-2     :     0.001201
      f+3     :     0.001536
      f-3     :     0.002886
 89 H s       :     0.603730  s :     0.603730
      pz      :     0.078541  p :     0.346155
      px      :     0.105740
      py      :     0.161874
      dz2     :     0.008141  d :     0.091730
      dxz     :     0.000944
      dyz     :     0.026200
      dx2y2   :     0.025032
      dxy     :     0.031412
 90 H s       :     0.626718  s :     0.626718
      pz      :     0.189151  p :     0.409055
      px      :     0.124711
      py      :     0.095193
      dz2     :     0.038626  d :     0.111832
      dxz     :     0.037428
      dyz     :     0.027520
      dx2y2   :     0.003957
      dxy     :     0.004301
 91 O s       :     3.215676  s :     3.215676
      pz      :     1.460092  p :     4.501717
      px      :     1.543585
      py      :     1.498039
      dz2     :     0.006235  d :     0.082224
      dxz     :     0.029202
      dyz     :     0.018077
      dx2y2   :     0.015230
      dxy     :     0.013481
      f0      :     0.002188  f :     0.017151
      f+1     :     0.003271
      f-1     :     0.000526
      f+2     :     0.003016
      f-2     :     0.004157
      f+3     :     0.002825
      f-3     :     0.001169
 92 H s       :     0.638240  s :     0.638240
      pz      :     0.114477  p :     0.404001
      px      :     0.129386
      py      :     0.160138
      dz2     :     0.019953  d :     0.106410
      dxz     :     0.012576
      dyz     :     0.022600
      dx2y2   :     0.025633
      dxy     :     0.025647
 93 H s       :     0.572740  s :     0.572740
      pz      :     0.191626  p :     0.467891
      px      :     0.177243
      py      :     0.099022
      dz2     :     0.022341  d :     0.085035
      dxz     :     0.024005
      dyz     :     0.014369
      dx2y2   :     0.012619
      dxy     :     0.011702
 94 O s       :     3.215602  s :     3.215602
      pz      :     1.353950  p :     4.492601
      px      :     1.456689
      py      :     1.681963
      dz2     :     0.037263  d :     0.081941
      dxz     :     0.022583
      dyz     :     0.005600
      dx2y2   :     0.012613
      dxy     :     0.003881
      f0      :     0.006419  f :     0.018347
      f+1     :     0.003913
      f-1     :     0.001661
      f+2     :     0.002224
      f-2     :     0.000604
      f+3     :     0.002057
      f-3     :     0.001468
 95 H s       :     0.615492  s :     0.615492
      pz      :     0.174504  p :     0.378542
      px      :     0.092222
      py      :     0.111816
      dz2     :     0.032134  d :     0.097410
      dxz     :     0.030268
      dyz     :     0.033141
      dx2y2   :     0.000772
      dxy     :     0.001095
 96 H s       :     0.613397  s :     0.613397
      pz      :     0.080025  p :     0.359668
      px      :     0.170432
      py      :     0.109210
      dz2     :     0.014403  d :     0.094914
      dxz     :     0.022273
      dyz     :     0.004528
      dx2y2   :     0.024961
      dxy     :     0.028749
 97 O s       :     3.201503  s :     3.201503
      pz      :     1.598479  p :     4.404569
      px      :     1.392664
      py      :     1.413426
      dz2     :     0.025526  d :     0.080955
      dxz     :     0.005483
      dyz     :     0.007299
      dx2y2   :     0.037598
      dxy     :     0.005050
      f0      :     0.002259  f :     0.018521
      f+1     :     0.002055
      f-1     :     0.001141
      f+2     :     0.001927
      f-2     :     0.000474
      f+3     :     0.005780
      f-3     :     0.004885
 98 H s       :     0.625014  s :     0.625014
      pz      :     0.113184  p :     0.376140
      px      :     0.174695
      py      :     0.088260
      dz2     :     0.008865  d :     0.100362
      dxz     :     0.034671
      dyz     :     0.000902
      dx2y2   :     0.027762
      dxy     :     0.028162
 99 H s       :     0.615388  s :     0.615388
      pz      :     0.114670  p :     0.370672
      px      :     0.084535
      py      :     0.171467
      dz2     :     0.011462  d :     0.098594
      dxz     :     0.002206
      dyz     :     0.032640
      dx2y2   :     0.026637
      dxy     :     0.025649
100 Q 
101 Q 
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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174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
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195 Q 
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328 Q 
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375 Q 
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382 Q 
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524 Q 
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531 Q 
532 Q 
533 Q 
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536 Q 
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546 Q 
547 Q 
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560 Q 
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601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 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      6.6372     6.0000    -0.6372     3.7650     3.7650     0.0000
  1 H      0.8131     1.0000     0.1869     0.9563     0.9563     0.0000
  2 H      0.8005     1.0000     0.1995     0.9730     0.9730     0.0000
  3 C      5.7327     6.0000     0.2673     2.8808     2.8808     0.0000
  4 H      0.8618     1.0000     0.1382     1.0093     1.0093     0.0000
  5 H      0.8642     1.0000     0.1358     1.0148     1.0148    -0.0000
  6 C      6.1060     6.0000    -0.1060     3.5052     3.5052     0.0000
  7 H      0.8314     1.0000     0.1686     0.9696     0.9696     0.0000
  8 H      0.8950     1.0000     0.1050     1.0158     1.0158     0.0000
  9 C      6.3845     6.0000    -0.3845     3.8225     3.8225     0.0000
 10 H      0.7772     1.0000     0.2228     0.9317     0.9317    -0.0000
 11 H      0.7722     1.0000     0.2278     0.9160     0.9160    -0.0000
 12 O      8.5539     8.0000    -0.5539     1.8281     1.8281     0.0000
 13 H      0.7654     1.0000     0.2346     0.9852     0.9852     0.0000
 14 O      8.3777     8.0000    -0.3777     1.7967     1.7967     0.0000
 15 H      0.8197     1.0000     0.1803     1.0362     1.0362     0.0000
 16 O      8.5533     8.0000    -0.5533     2.0109     2.0109     0.0000
 17 H      0.7339     1.0000     0.2661     0.9585     0.9585     0.0000
 18 H      0.7518     1.0000     0.2482     0.9576     0.9576     0.0000
 19 O      8.5216     8.0000    -0.5216     2.0653     2.0653     0.0000
 20 H      0.7506     1.0000     0.2494     0.9490     0.9490     0.0000
 21 H      0.7414     1.0000     0.2586     0.9516     0.9516     0.0000
 22 O      8.5355     8.0000    -0.5355     2.0167     2.0167     0.0000
 23 H      0.7608     1.0000     0.2392     0.9871     0.9871     0.0000
 24 H      0.7134     1.0000     0.2866     0.9422     0.9422     0.0000
 25 O      8.4969     8.0000    -0.4969     1.9059     1.9059    -0.0000
 26 H      0.7832     1.0000     0.2168     0.9935     0.9935    -0.0000
 27 H      0.7329     1.0000     0.2671     0.9561     0.9561     0.0000
 28 O      8.6229     8.0000    -0.6229     2.0602     2.0602     0.0000
 29 H      0.7228     1.0000     0.2772     0.9304     0.9304     0.0000
 30 H      0.7070     1.0000     0.2930     0.9309     0.9309    -0.0000
 31 O      8.5315     8.0000    -0.5315     1.9138     1.9138    -0.0000
 32 H      0.7354     1.0000     0.2646     1.0003     1.0003     0.0000
 33 H      0.7659     1.0000     0.2341     0.9886     0.9886    -0.0000
 34 O      8.6273     8.0000    -0.6273     1.8583     1.8583    -0.0000
 35 H      0.7172     1.0000     0.2828     0.9696     0.9696    -0.0000
 36 H      0.6570     1.0000     0.3430     0.9330     0.9330    -0.0000
 37 O      8.4393     8.0000    -0.4393     2.0414     2.0414     0.0000
 38 H      0.7533     1.0000     0.2467     0.9826     0.9826     0.0000
 39 H      0.7565     1.0000     0.2435     0.9837     0.9837    -0.0000
 40 O      8.6547     8.0000    -0.6547     1.7811     1.7811     0.0000
 41 H      0.6756     1.0000     0.3244     0.9336     0.9336     0.0000
 42 H      0.7112     1.0000     0.2888     0.9727     0.9727     0.0000
 43 O      8.5653     8.0000    -0.5653     1.9068     1.9068    -0.0000
 44 H      0.7018     1.0000     0.2982     0.9708     0.9708    -0.0000
 45 H      0.7352     1.0000     0.2648     1.0163     1.0163     0.0000
 46 O      8.6100     8.0000    -0.6100     1.7793     1.7793    -0.0000
 47 H      0.7189     1.0000     0.2811     0.9528     0.9528    -0.0000
 48 H      0.6804     1.0000     0.3196     0.9090     0.9090     0.0000
 49 O      8.5014     8.0000    -0.5014     1.8667     1.8667     0.0000
 50 H      0.7266     1.0000     0.2734     0.9550     0.9550     0.0000
 51 H      0.7643     1.0000     0.2357     0.9806     0.9806     0.0000
 52 O      8.6137     8.0000    -0.6137     1.9003     1.9003    -0.0000
 53 H      0.6580     1.0000     0.3420     0.9200     0.9200     0.0000
 54 H      0.6928     1.0000     0.3072     0.9534     0.9534    -0.0000
 55 O      8.6186     8.0000    -0.6186     1.8564     1.8564    -0.0000
 56 H      0.6919     1.0000     0.3081     0.9322     0.9322    -0.0000
 57 H      0.6873     1.0000     0.3127     0.9445     0.9445     0.0000
 58 O      8.5958     8.0000    -0.5958     1.8207     1.8207    -0.0000
 59 H      0.6469     1.0000     0.3531     0.8981     0.8981     0.0000
 60 H      0.7427     1.0000     0.2573     0.9852     0.9852     0.0000
 61 O      8.5788     8.0000    -0.5788     1.8375     1.8375     0.0000
 62 H      0.7227     1.0000     0.2773     0.9609     0.9609     0.0000
 63 H      0.7115     1.0000     0.2885     0.9632     0.9632     0.0000
 64 O      8.7246     8.0000    -0.7246     1.7037     1.7037     0.0000
 65 H      0.6303     1.0000     0.3697     0.8514     0.8514     0.0000
 66 H      0.6706     1.0000     0.3294     0.9386     0.9386     0.0000
 67 O      8.4997     8.0000    -0.4997     1.9656     1.9656    -0.0000
 68 H      0.7174     1.0000     0.2826     0.9685     0.9685     0.0000
 69 H      0.7727     1.0000     0.2273     1.0263     1.0263    -0.0000
 70 O      8.5782     8.0000    -0.5782     1.8898     1.8898    -0.0000
 71 H      0.7143     1.0000     0.2857     0.9317     0.9317    -0.0000
 72 H      0.7095     1.0000     0.2905     0.9677     0.9677    -0.0000
 73 O      8.6338     8.0000    -0.6338     1.7842     1.7842    -0.0000
 74 H      0.6146     1.0000     0.3854     0.8532     0.8532     0.0000
 75 H      0.7567     1.0000     0.2433     0.9807     0.9807     0.0000
 76 O      8.5286     8.0000    -0.5286     1.9038     1.9038    -0.0000
 77 H      0.7237     1.0000     0.2763     0.9757     0.9757    -0.0000
 78 H      0.7530     1.0000     0.2470     0.9887     0.9887    -0.0000
 79 O      8.5904     8.0000    -0.5904     1.8342     1.8342    -0.0000
 80 H      0.7494     1.0000     0.2506     0.9848     0.9848    -0.0000
 81 H      0.6664     1.0000     0.3336     0.9249     0.9249    -0.0000
 82 O      8.6389     8.0000    -0.6389     1.9342     1.9342    -0.0000
 83 H      0.6566     1.0000     0.3434     0.9076     0.9076    -0.0000
 84 H      0.6345     1.0000     0.3655     0.8851     0.8851    -0.0000
 85 O      8.5898     8.0000    -0.5898     1.9388     1.9388    -0.0000
 86 H      0.7358     1.0000     0.2642     0.9900     0.9900     0.0000
 87 H      0.6540     1.0000     0.3460     0.8939     0.8939    -0.0000
 88 O      8.5344     8.0000    -0.5344     1.9463     1.9463    -0.0000
 89 H      0.6743     1.0000     0.3257     0.9260     0.9260    -0.0000
 90 H      0.7414     1.0000     0.2586     0.9806     0.9806     0.0000
 91 O      8.6791     8.0000    -0.6791     1.7576     1.7576     0.0000
 92 H      0.7094     1.0000     0.2906     0.9631     0.9631     0.0000
 93 H      0.6531     1.0000     0.3469     0.9091     0.9091     0.0000
 94 O      8.6620     8.0000    -0.6620     1.8025     1.8025     0.0000
 95 H      0.6451     1.0000     0.3549     0.8757     0.8757     0.0000
 96 H      0.6859     1.0000     0.3141     0.9317     0.9317    -0.0000
 97 O      8.5075     8.0000    -0.5075     1.9754     1.9754    -0.0000
 98 H      0.7622     1.0000     0.2378     0.9739     0.9739     0.0000
 99 H      0.6917     1.0000     0.3083     0.9392     0.9392    -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
160 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
161 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
162 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
163 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
164 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
165 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
166 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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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
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0299 B(  0-C ,  2-H ) :   1.0793 B(  0-C ,  3-C ) :   0.4220 
B(  0-C , 14-O ) :   0.8607 B(  0-C , 15-H ) :   0.1125 B(  3-C ,  4-H ) :   1.0141 
B(  3-C ,  5-H ) :   0.9956 B(  3-C ,  6-C ) :   0.7973 B(  6-C ,  7-H ) :   1.0088 
B(  6-C ,  8-H ) :   0.9992 B(  6-C ,  9-C ) :   0.8126 B(  9-C , 10-H ) :   0.9795 
B(  9-C , 11-H ) :   0.9906 B(  9-C , 12-O ) :   0.8352 B( 12-O , 13-H ) :   0.9497 
B( 14-O , 15-H ) :   0.9672 B( 16-O , 17-H ) :   0.9229 B( 16-O , 18-H ) :   0.9547 
B( 19-O , 20-H ) :   0.9196 B( 19-O , 21-H ) :   0.9787 B( 22-O , 23-H ) :   0.9535 
B( 22-O , 24-H ) :   0.9293 B( 25-O , 26-H ) :   0.9757 B( 25-O , 27-H ) :   0.8999 
B( 28-O , 29-H ) :   0.9446 B( 28-O , 30-H ) :   0.9311 B( 31-O , 32-H ) :   0.9170 
B( 31-O , 33-H ) :   0.9807 B( 34-O , 35-H ) :   0.9101 B( 34-O , 36-H ) :   0.9249 
B( 37-O , 38-H ) :   0.9643 B( 37-O , 39-H ) :   0.9287 B( 40-O , 41-H ) :   0.8705 
B( 40-O , 42-H ) :   0.9077 B( 43-O , 44-H ) :   0.8969 B( 43-O , 45-H ) :   0.9528 
B( 46-O , 47-H ) :   0.9314 B( 46-O , 48-H ) :   0.8492 B( 49-O , 50-H ) :   0.9102 
B( 49-O , 51-H ) :   0.9572 B( 52-O , 53-H ) :   0.9131 B( 52-O , 54-H ) :   0.9467 
B( 55-O , 56-H ) :   0.9253 B( 55-O , 57-H ) :   0.8658 B( 58-O , 59-H ) :   0.8834 
B( 58-O , 60-H ) :   0.9012 B( 61-O , 62-H ) :   0.9482 B( 61-O , 63-H ) :   0.8927 
B( 64-O , 65-H ) :   0.7768 B( 64-O , 66-H ) :   0.9253 B( 67-O , 68-H ) :   0.9639 
B( 67-O , 69-H ) :   0.9735 B( 70-O , 71-H ) :   0.8844 B( 70-O , 72-H ) :   0.9550 
B( 73-O , 74-H ) :   0.8414 B( 73-O , 75-H ) :   0.9228 B( 76-O , 77-H ) :   0.8763 
B( 76-O , 78-H ) :   0.9728 B( 79-O , 80-H ) :   0.9090 B( 79-O , 81-H ) :   0.9150 
B( 82-O , 83-H ) :   0.9026 B( 82-O , 84-H ) :   0.8898 B( 85-O , 86-H ) :   0.9772 
B( 85-O , 87-H ) :   0.8749 B( 88-O , 89-H ) :   0.9132 B( 88-O , 90-H ) :   0.9783 
B( 91-O , 92-H ) :   0.9485 B( 91-O , 93-H ) :   0.7921 B( 94-O , 95-H ) :   0.8637 
B( 94-O , 96-H ) :   0.9158 B( 97-O , 98-H ) :   0.9690 B( 97-O , 99-H ) :   0.9310 


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

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

Total SCF time: 0 days 0 hours 9 min 10 sec 

Total time                  ....     550.977 sec
Sum of individual times     ....     534.721 sec  ( 97.0%)

Fock matrix formation       ....     473.407 sec  ( 85.9%)
  Split-RI-J                ....      39.015 sec  (  8.2% of F)
  Chain of spheres X        ....     399.157 sec  ( 84.3% of F)
  XC integration            ....      27.468 sec  (  5.8% of F)
    Basis function eval.    ....       5.163 sec  ( 18.8% of XC)
    Density eval.           ....      10.975 sec  ( 40.0% of XC)
    XC-Functional eval.     ....       0.270 sec  (  1.0% of XC)
    XC-Potential eval.      ....       7.321 sec  ( 26.7% of XC)
Diagonalization             ....       9.751 sec  (  1.8%)
Density matrix formation    ....       1.742 sec  (  0.3%)
Population analysis         ....       3.141 sec  (  0.6%)
Initial guess               ....       5.160 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      10.753 sec  (  2.0%)
SOSCF solution              ....      10.274 sec  (  1.9%)
Grid generation             ....      20.493 sec  (  3.7%)

Maximum memory used throughout the entire SCF-calculation: 970.4 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2614.266803749402
-------------------------   --------------------



           ************************************************************
           *        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                  ...  610
Basis set dimensions             ... 2488
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 ( 24.2 sec)
RI-J gradient            (SHARK) ... done (  9.1 sec)
COSX-gradient                    ... done (104.1 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1530 FIXED CARTESIAN COORDINATES
   1   C   :    0.004480686    0.008427869   -0.044373945
   2   H   :   -0.011909698   -0.015496678    0.013756736
   3   H   :    0.032211391   -0.000385805    0.002644706
   4   C   :   -0.031861512   -0.034098830    0.022708829
   5   H   :   -0.014915225    0.021983462   -0.008687711
   6   H   :    0.010300613    0.002391762   -0.002641831
   7   C   :   -0.013600991    0.008926879    0.026511488
   8   H   :    0.006668058    0.017063829    0.000905663
   9   H   :    0.017104372   -0.023002779    0.004916756
  10   C   :    0.006767176   -0.041826585   -0.018051210
  11   H   :   -0.000222355    0.008472920   -0.002478860
  12   H   :   -0.001238904    0.019166645    0.005450662
  13   O   :   -0.014387923   -0.002156102   -0.008106024
  14   H   :    0.012777681    0.022035575   -0.005033774
  15   O   :    0.025563046    0.013339318    0.027880217
  16   H   :   -0.026612966   -0.002793757   -0.021780215
  17   O   :   -0.003045825   -0.000624876    0.006554956
  18   H   :    0.004103961   -0.019070792    0.004296788
  19   H   :   -0.005438329    0.020739342   -0.004790000
  20   O   :    0.012014854    0.051621701    0.020202781
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 580   Q   :    0.041613410   -0.029327158    0.187396992
 581   Q   :   -0.078203386    0.153454268    0.193863403
 582   Q   :   -0.004620777    0.066235729   -0.262562570
 583   Q   :    0.066279678   -0.217981117    0.082415990
 584   Q   :   -0.078644377   -0.214252103   -0.132532884
 585   Q   :    0.243674174    0.071691223    0.040647176
 586   Q   :   -0.160359602    0.142919240    0.095674354
 587   Q   :   -0.288024239   -0.023384806    0.100688333
 588   Q   :    0.177049936   -0.194654678   -0.020387759
 589   Q   :    0.102824811    0.227496422   -0.072853686
 590   Q   :   -0.123655463    0.186201088    0.153815078
 591   Q   :    0.261236726    0.005550168   -0.118936332
 592   Q   :   -0.124516182   -0.190887267   -0.034065913
 593   Q   :   -0.123989456    0.179384603   -0.126051997
 594   Q   :    0.251912308   -0.147434740   -0.080944838
 595   Q   :   -0.126181304   -0.035644869    0.211164077
 596   Q   :    0.111117675   -0.227601819    0.074619111
 597   Q   :   -0.164968034    0.153531527    0.180797258
 598   Q   :    0.053071488    0.088080591   -0.242247606
 599   Q   :   -0.188935957   -0.075110562    0.168237474
 600   Q   :   -0.002801726    0.070612295   -0.239973518
 601   Q   :    0.190707564   -0.005039950    0.074886136
 602   Q   :    0.033006743    0.259467137   -0.132323424
 603   Q   :   -0.298961529   -0.087427312    0.088753829
 604   Q   :    0.261755211   -0.171971332    0.032061426
 605   Q   :    0.016799524   -0.198676437    0.146499473
 606   Q   :    0.026650782    0.019172809   -0.251132966
 607   Q   :   -0.036249439    0.182428704    0.096589888
 608   Q   :   -0.002968825    0.255431796   -0.046518948
 609   Q   :   -0.084901386   -0.120761623    0.221002746
 610   Q   :    0.079892530   -0.136455427   -0.175642332

Difference to translation invariance:
           :   -0.0004742221   -0.0003068217   -0.0001405905

Difference to rotation invariance:
           :    0.0096322520   -0.0058440900    0.0073288669

Norm of the cartesian gradient     ...    6.2079723219
RMS gradient                       ...    0.1451189833
MAX gradient                       ...    0.3437678263

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

Total SCF gradient time            ...      171.539 sec

One electron gradient       ....      24.229 sec  ( 14.1%)
RI-J Coulomb gradient       ....       9.140 sec  (  5.3%)
COSX gradient               ....     104.100 sec  ( 60.7%)
XC gradient                 ....      14.024 sec  (  8.2%)

Maximum memory used throughout the entire SCFGRAD-calculation: 709.9 MB

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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... final047.orca.gbw
Electron density                                ... final047.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.522043, 20.342194 21.142809)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      1.43692       1.71569       1.62816
Nuclear contribution   :     15.27770      -9.36937      -5.87551
                        -----------------------------------------
Total Dipole Moment    :     16.71462      -7.65368      -4.24735
                        -----------------------------------------
Magnitude (a.u.)       :     18.86789
Magnitude (Debye)      :     47.95836



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002105     0.001428     0.001334 
Rotational constants in MHz :    63.113072    42.825307    39.991154 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -6.982227   -12.925695    11.839431 
x,y,z [Debye]:   -17.747410   -32.854506    30.093442 

 

Timings for individual modules:

Sum of individual times         ...      744.289 sec (=  12.405 min)
GTO integral calculation        ...       12.712 sec (=   0.212 min)   1.7 %
SCF iterations                  ...      555.668 sec (=   9.261 min)  74.7 %
SCF Gradient evaluation         ...      175.909 sec (=   2.932 min)  23.6 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 12 minutes 31 seconds 844 msec
