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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final034.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  12.01  11.8  11.08  #1
| 28>   H  12.24  10.74  11.23  #2
| 29>   H  12  12.18  12.1  #3
| 30>   C  10.58  11.99  10.5  #4
| 31>   H  10.27  13.05  10.64  #5
| 32>   H  10.78  11.86  9.43  #6
| 33>   C  9.54  10.98  10.97  #7
| 34>   H  8.58  11.08  10.39  #8
| 35>   H  9.49  11.16  12  #9
| 36>   C  10.02  9.58  10.53  #10
| 37>   H  11.1  9.44  10.43  #11
| 38>   H  9.62  9.3  9.55  #12
| 39>   O  9.53  8.55  11.44  #13
| 40>   H  10.11  8.47  12.23  #14
| 41>   O  13.08  12.32  10.27  #15
| 42>   H  12.86  13.2  9.97  #16
| 43>   O  11.35  9.62  6.89  #17
| 44>   H  11.51  10.57  6.71  #18
| 45>   H  10.39  9.59  6.95  #19
| 46>   O  7.4  9.55  12.76  #20
| 47>   H  7.02  8.92  13.42  #21
| 48>   H  8.07  9.05  12.27  #22
| 49>   O  9.06  11.07  14.65  #23
| 50>   H  9.09  10.57  15.48  #24
| 51>   H  8.35  10.67  14.17  #25
| 52>   O  9.28  13.76  13.88  #26
| 53>   H  9.1  12.86  14.26  #27
| 54>   H  9.28  14.29  14.67  #28
| 55>   O  15.43  14.59  11.47  #29
| 56>   H  15.81  15.36  11.93  #30
| 57>   H  14.43  14.73  11.4  #31
| 58>   O  8.55  8.7  7.35  #32
| 59>   H  8.7  8.14  8.07  #33
| 60>   H  8.23  8.11  6.68  #34
| 61>   O  9.48  10.53  17.37  #35
| 62>   H  9.8  10.23  18.23  #36
| 63>   H  9.4  11.49  17.55  #37
| 64>   O  6.06  11.51  11.31  #38
| 65>   H  5.76  12.21  11.84  #39
| 66>   H  6.49  10.8  11.8  #40
| 67>   O  9.86  15.02  16.08  #41
| 68>   H  10.59  14.75  16.63  #42
| 69>   H  9.1  14.85  16.62  #43
| 70>   O  13.47  8.44  8.38  #44
| 71>   H  12.63  8.85  8  #45
| 72>   H  13.88  9.07  9.02  #46
| 73>   O  11.03  12.4  6.43  #47
| 74>   H  10.94  12.17  5.51  #48
| 75>   H  11.58  13.19  6.46  #49
| 76>   O  16.24  12.25  12.72  #50
| 77>   H  16.91  12.54  13.33  #51
| 78>   H  15.96  13.08  12.25  #52
| 79>   O  7.55  6.69  13.71  #53
| 80>   H  7.03  6.82  14.52  #54
| 81>   H  6.92  6.19  13.12  #55
| 82>   O  15.17  14.72  8.55  #56
| 83>   H  15.44  15.7  8.48  #57
| 84>   H  15.37  14.48  9.47  #58
| 85>   O  8.77  6.77  9.47  #59
| 86>   H  7.82  6.85  9.64  #60
| 87>   H  9.16  7.05  10.33  #61
| 88>   O  5.62  8.16  15.37  #62
| 89>   H  5.43  9.04  14.99  #63
| 90>   H  5.06  7.62  14.79  #64
| 91>   O  6.93  12.49  9  #65
| 92>   H  6.7  11.67  8.5  #66
| 93>   H  6.79  12.21  9.91  #67
| 94>   O  13.1  14.25  6.97  #68
| 95>   H  12.59  15.11  6.89  #69
| 96>   H  13.84  14.49  7.51  #70
| 97>   O  12.06  7.68  5.06  #71
| 98>   H  11.22  7.34  4.73  #72
| 99>   H  11.85  8.56  5.43  #73
|100>   O  8.79  14.05  7.64  #74
|101>   H  9.62  13.57  7.36  #75
|102>   H  8.51  13.47  8.36  #76
|103>   O  12.92  15.26  10.63  #77
|104>   H  12.74  15.42  9.65  #78
|105>   H  12.02  15.35  11.05  #79
|106>   O  11.96  13.11  14.94  #80
|107>   H  11.1  12.79  14.59  #81
|108>   H  12.33  12.29  15.29  #82
|109>   O  10.85  9.07  13.83  #83
|110>   H  11.76  8.95  13.57  #84
|111>   H  10.91  9.91  14.33  #85
|112>   O  14.9  9.91  12.95  #86
|113>   H  14.55  9.87  12.1  #87
|114>   H  15.31  10.74  12.96  #88
|115>   O  14.1  17.92  10.86  #89
|116>   H  13.86  17.02  10.54  #90
|117>   H  15  18.11  10.49  #91
|118>   O  12.49  7.21  12.69  #92
|119>   H  11.86  6.49  12.67  #93
|120>   H  13.18  6.86  13.32  #94
|121>   O  14.53  10.24  10.22  #95
|122>   H  14.05  11.07  10.25  #96
|123>   H  15.39  10.42  9.84  #97
|124>   O  10.16  15.35  11.74  #98
|125>   H  9.97  14.79  12.55  #99
|126>   H  9.51  16.05  11.7  #100
|127>   O  16.77  16.99  13.11  #101
|128>   H  16.31  17.34  13.9  #102
|129>   H  16.82  17.67  12.43  #103
|130>   Q  0.6645  13.18$  6.51$  17.01$
|131>   Q  0.6645  14.44$  5.71$  17.36$
|132>   Q  -1.3290  14$  6.42$  17.2$
|133>   Q  0.6645  12.54$  11.02$  2.93$
|134>   Q  0.6645  13.02$  11.47$  1.67$
|135>   Q  -1.3290  12.43$  11.3$  2.18$
|136>   Q  0.6645  20.53$  14.77$  6.2$
|137>   Q  0.6645  19.83$  15.27$  7.49$
|138>   Q  -1.3290  20.23$  15.36$  6.75$
|139>   Q  0.6645  10.54$  5.16$  5.14$
|140>   Q  0.6645  9.36$  6.14$  4.72$
|141>   Q  -1.3290  10$  5.79$  5.22$
|142>   Q  0.6645  6.02$  15.23$  15.83$
|143>   Q  0.6645  6.27$  16.07$  17.21$
|144>   Q  -1.3290  5.94$  15.86$  16.41$
|145>   Q  0.6645  14.47$  8.7$  6.74$
|146>   Q  0.6645  15.57$  8.09$  5.93$
|147>   Q  -1.3290  15.05$  8.69$  6.12$
|148>   Q  0.6645  3.89$  11.97$  7.68$
|149>   Q  0.6645  3.28$  13.25$  7.14$
|150>   Q  -1.3290  3.7$  12.52$  7.07$
|151>   Q  0.6645  10.01$  19.76$  16.1$
|152>   Q  0.6645  11.48$  20.02$  16.59$
|153>   Q  -1.3290  10.76$  19.6$  16.48$
|154>   Q  0.6645  10.27$  17.92$  19.33$
|155>   Q  0.6645  10.24$  18.29$  17.89$
|156>   Q  -1.3290  10.19$  17.77$  18.53$
|157>   Q  0.6645  21.06$  11.31$  8.71$
|158>   Q  0.6645  21.82$  10.24$  7.75$
|159>   Q  -1.3290  21.41$  10.54$  8.47$
|160>   Q  0.6645  2.9$  4.55$  6.28$
|161>   Q  0.6645  2.04$  5.33$  7.37$
|162>   Q  -1.3290  2.69$  4.86$  7.08$
|163>   Q  0.6645  19.21$  6.91$  16.25$
|164>   Q  0.6645  17.87$  7.65$  16.48$
|165>   Q  -1.3290  18.7$  7.58$  16.33$
|166>   Q  0.6645  17.55$  3.83$  13.54$
|167>   Q  0.6645  18.93$  2.92$  13.75$
|168>   Q  -1.3290  18.08$  3.15$  13.82$
|169>   Q  0.6645  18.34$  15.93$  6.35$
|170>   Q  0.6645  17.01$  16.47$  6.8$
|171>   Q  -1.3290  17.53$  16.11$  6.23$
|172>   Q  0.6645  7.29$  4.16$  6.98$
|173>   Q  0.6645  8.41$  3.78$  6.09$
|174>   Q  -1.3290  8.09$  4.1$  6.78$
|175>   Q  0.6645  3.82$  6.53$  13.06$
|176>   Q  0.6645  3.59$  6.01$  14.43$
|177>   Q  -1.3290  3.68$  6.62$  13.89$
|178>   Q  0.6645  11.64$  19.54$  6.53$
|179>   Q  0.6645  11.52$  20.62$  5.46$
|180>   Q  -1.3290  11.92$  20$  5.87$
|181>   Q  0.6645  14.12$  6.3$  3.14$
|182>   Q  0.6645  13.07$  7.51$  3.34$
|183>   Q  -1.3290  13.51$  6.91$  2.88$
|184>   Q  0.6645  3.4$  8.67$  9.63$
|185>   Q  0.6645  3.64$  7.29$  10.2$
|186>   Q  -1.3290  3.56$  7.87$  9.57$
|187>   Q  0.6645  10.45$  8.78$  2.21$
|188>   Q  0.6645  11.43$  9.63$  1.39$
|189>   Q  -1.3290  10.95$  8.96$  1.56$
|190>   Q  0.6645  14.08$  4.09$  9.78$
|191>   Q  0.6645  14.65$  3.02$  8.96$
|192>   Q  -1.3290  14.31$  3.3$  9.64$
|193>   Q  0.6645  7.61$  20.13$  7.66$
|194>   Q  0.6645  9.14$  20.15$  8.1$
|195>   Q  -1.3290  8.29$  20.17$  8.19$
|196>   Q  0.6645  1.98$  10.7$  17.29$
|197>   Q  0.6645  1.65$  10.88$  15.77$
|198>   Q  -1.3290  2.13$  10.74$  16.45$
|199>   Q  0.6645  6.09$  10.03$  17.77$
|200>   Q  0.6645  7.5$  9.43$  17.7$
|201>   Q  -1.3290  6.7$  9.48$  17.95$
|202>   Q  0.6645  2.19$  1.67$  11.74$
|203>   Q  0.6645  3.14$  2.87$  11.48$
|204>   Q  -1.3290  2.58$  2.42$  11.91$
|205>   Q  0.6645  17.71$  18.07$  10.77$
|206>   Q  0.6645  17.09$  19.55$  10.78$
|207>   Q  -1.3290  17.11$  18.68$  10.89$
|208>   Q  0.6645  8.14$  5.25$  0.77$
|209>   Q  0.6645  7.35$  4.88$  2.05$
|210>   Q  -1.3290  8.06$  5$  1.6$
|211>   Q  0.6645  18.89$  16.72$  13.36$
|212>   Q  0.6645  20.25$  17.35$  12.95$
|213>   Q  -1.3290  19.73$  16.74$  13.26$
|214>   Q  0.6645  20.37$  16.93$  10.43$
|215>   Q  0.6645  19.54$  17.35$  9.27$
|216>   Q  -1.3290  19.7$  17.27$  10.07$
|217>   Q  0.6645  12.74$  16.17$  16.65$
|218>   Q  0.6645  11.61$  16.43$  17.71$
|219>   Q  -1.3290  12.43$  16.31$  17.45$
|220>   Q  0.6645  20.34$  9.19$  9.78$
|221>   Q  0.6645  19.42$  8.86$  10.96$
|222>   Q  -1.3290  20.1$  8.75$  10.43$
|223>   Q  0.6645  5.91$  14.12$  8.99$
|224>   Q  0.6645  6.06$  15.71$  9.14$
|225>   Q  -1.3290  5.78$  14.92$  9.32$
|226>   Q  0.6645  7.5$  19.38$  5.26$
|227>   Q  0.6645  8.36$  18.46$  4.47$
|228>   Q  -1.3290  8.01$  19.21$  4.63$
|229>   Q  0.6645  15.68$  17.61$  16.39$
|230>   Q  0.6645  14.46$  17.25$  15.45$
|231>   Q  -1.3290  15.29$  17.37$  15.67$
|232>   Q  0.6645  13.95$  9.93$  4.92$
|233>   Q  0.6645  13.94$  11.53$  4.74$
|234>   Q  -1.3290  13.72$  10.69$  4.58$
|235>   Q  0.6645  3.78$  18.87$  8.9$
|236>   Q  0.6645  3.87$  20.32$  8.44$
|237>   Q  -1.3290  4.14$  19.62$  8.81$
|238>   Q  0.6645  20.35$  5.48$  9.06$
|239>   Q  0.6645  20.01$  6.93$  9.85$
|240>   Q  -1.3290  19.89$  6.12$  9.51$
|241>   Q  0.6645  6.99$  4.42$  11.19$
|242>   Q  0.6645  6.03$  4.25$  12.37$
|243>   Q  -1.3290  6.44$  4.71$  11.77$
|244>   Q  0.6645  13.21$  21.2$  10.44$
|245>   Q  0.6645  13.09$  22.1$  9.17$
|246>   Q  -1.3290  13.45$  21.49$  9.69$
|247>   Q  0.6645  2.78$  14.74$  14.82$
|248>   Q  0.6645  2.71$  14.03$  13.55$
|249>   Q  -1.3290  3.04$  14.56$  14.07$
|250>   Q  0.6645  3.91$  11.26$  13.19$
|251>   Q  0.6645  2.6$  10.87$  12.41$
|252>   Q  -1.3290  3.2$  11.41$  12.73$
|253>   Q  0.6645  14.21$  5.27$  5.12$
|254>   Q  0.6645  14.61$  4.14$  4.21$
|255>   Q  -1.3290  14.67$  4.93$  4.52$
|256>   Q  0.6645  7.1$  12.84$  18.23$
|257>   Q  0.6645  8.44$  13$  19.18$
|258>   Q  -1.3290  7.9$  13.14$  18.49$
|259>   Q  0.6645  8.21$  20.23$  14.85$
|260>   Q  0.6645  8.56$  21.76$  15.18$
|261>   Q  -1.3290  8.73$  20.94$  15.04$
|262>   Q  0.6645  5.21$  9.7$  7.29$
|263>   Q  0.6645  6.78$  9.55$  7.26$
|264>   Q  -1.3290  6.02$  9.97$  7.25$
|265>   Q  0.6645  3.08$  15.32$  17.31$
|266>   Q  0.6645  4.22$  14.72$  16.85$
|267>   Q  -1.3290  3.51$  14.65$  17.16$
|268>   Q  0.6645  9.28$  7.95$  15.5$
|269>   Q  0.6645  9.9$  8.25$  16.77$
|270>   Q  -1.3290  9.4$  7.83$  16.29$
|271>   Q  0.6645  6.96$  18.49$  14.08$
|272>   Q  0.6645  6.28$  19.19$  15.15$
|273>   Q  -1.3290  6.77$  19.15$  14.49$
|274>   Q  0.6645  16.76$  5.33$  16.77$
|275>   Q  0.6645  17.51$  4.82$  15.62$
|276>   Q  -1.3290  16.91$  5.22$  15.95$
|277>   Q  0.6645  12.91$  14.61$  4.41$
|278>   Q  0.6645  12.6$  16.22$  4.24$
|279>   Q  -1.3290  12.46$  15.34$  4.24$
|280>   Q  0.6645  9.09$  18.98$  11.56$
|281>   Q  0.6645  9.98$  18.32$  10.78$
|282>   Q  -1.3290  9.32$  18.33$  11.17$
|283>   Q  0.6645  18.74$  14.27$  8.92$
|284>   Q  0.6645  17.29$  14.66$  8.75$
|285>   Q  -1.3290  18.08$  14.81$  8.73$
|286>   Q  0.6645  18.14$  4$  7.4$
|287>   Q  0.6645  17.04$  5.04$  6.89$
|288>   Q  -1.3290  17.72$  4.49$  6.82$
|289>   Q  0.6645  18.97$  13.13$  4.77$
|290>   Q  0.6645  19.94$  12.76$  5.92$
|291>   Q  -1.3290  19.2$  12.97$  5.58$
|292>   Q  0.6645  20.18$  11.34$  12.07$
|293>   Q  0.6645  20.86$  10.43$  13$
|294>   Q  -1.3290  20.84$  10.99$  12.4$
|295>   Q  0.6645  15.8$  6.83$  7.33$
|296>   Q  0.6645  14.69$  5.88$  7.47$
|297>   Q  -1.3290  15.49$  6.09$  7.39$
|298>   Q  0.6645  0.11$  13.83$  11.45$
|299>   Q  0.6645  1.45$  13.8$  10.56$
|300>   Q  -1.3290  0.58$  13.9$  10.74$
|301>   Q  0.6645  11.36$  4.04$  9.18$
|302>   Q  0.6645  12.35$  2.99$  9.87$
|303>   Q  -1.3290  11.62$  3.35$  9.65$
|304>   Q  0.6645  4.13$  8.02$  18.72$
|305>   Q  0.6645  4.31$  8.04$  17.21$
|306>   Q  -1.3290  3.97$  7.77$  17.95$
|307>   Q  0.6645  18.92$  8.72$  4.47$
|308>   Q  0.6645  18.77$  10.11$  4.99$
|309>   Q  -1.3290  19.06$  9.31$  5.01$
|310>   Q  0.6645  19.63$  8.56$  13.23$
|311>   Q  0.6645  19.61$  8.61$  14.7$
|312>   Q  -1.3290  19.98$  8.65$  13.96$
|313>   Q  0.6645  2.65$  11.53$  6.02$
|314>   Q  0.6645  2.56$  10.44$  4.87$
|315>   Q  -1.3290  2.29$  10.9$  5.54$
|316>   Q  0.6645  12.44$  12.26$  19.16$
|317>   Q  0.6645  13.48$  11.48$  19.68$
|318>   Q  -1.3290  12.73$  11.65$  19.6$
|319>   Q  0.6645  5.42$  7.23$  9.6$
|320>   Q  0.6645  6.06$  6.18$  10.53$
|321>   Q  -1.3290  5.98$  6.62$  9.84$
|322>   Q  0.6645  6.6$  18.4$  8.8$
|323>   Q  0.6645  7.42$  17.93$  10.08$
|324>   Q  -1.3290  6.83$  17.9$  9.43$
|325>   Q  0.6645  10.58$  4.34$  11.25$
|326>   Q  0.6645  10.08$  4.92$  12.6$
|327>   Q  -1.3290  10.5$  4.95$  11.86$
|328>   Q  0.6645  11.85$  20.51$  11.86$
|329>   Q  0.6645  12.79$  19.3$  11.47$
|330>   Q  -1.3290  12.22$  19.93$  11.34$
|331>   Q  0.6645  14.04$  1.17$  11.48$
|332>   Q  0.6645  14.47$  0.19$  12.54$
|333>   Q  -1.3290  14.01$  0.8$  12.24$
|334>   Q  0.6645  2.72$  8.9$  6.74$
|335>   Q  0.6645  3.34$  7.8$  7.48$
|336>   Q  -1.3290  3.27$  8.34$  6.83$
|337>   Q  0.6645  3.98$  14.36$  10.98$
|338>   Q  0.6645  3.29$  13.03$  11.5$
|339>   Q  -1.3290  3.36$  13.79$  11.1$
|340>   Q  0.6645  5.18$  12$  19.1$
|341>   Q  0.6645  4.6$  12.82$  17.99$
|342>   Q  -1.3290  5.12$  12.26$  18.32$
|343>   Q  0.6645  12.8$  2.54$  5.12$
|344>   Q  0.6645  13.55$  1.22$  4.95$
|345>   Q  -1.3290  13.35$  1.96$  5.35$
|346>   Q  0.6645  15.2$  19.34$  12.45$
|347>   Q  0.6645  15.05$  19.49$  13.93$
|348>   Q  -1.3290  15.09$  19.78$  13.13$
|349>   Q  0.6645  11.4$  21.03$  8.19$
|350>   Q  0.6645  11.57$  20.01$  9.31$
|351>   Q  -1.3290  11.24$  20.31$  8.6$
|352>   Q  0.6645  15.95$  3.32$  7$
|353>   Q  0.6645  14.64$  2.65$  6.67$
|354>   Q  -1.3290  15.25$  2.9$  7.16$
|355>   Q  0.6645  10.71$  9.36$  20.43$
|356>   Q  0.6645  11.36$  10.75$  20.02$
|357>   Q  -1.3290  10.72$  10.15$  20.11$
|358>   Q  0.6645  17.6$  6.22$  4.77$
|359>   Q  0.6645  16.05$  6.17$  4.66$
|360>   Q  -1.3290  16.79$  6.55$  4.74$
|361>   Q  0.6645  13.95$  18.12$  3.62$
|362>   Q  0.6645  12.76$  18.69$  4.45$
|363>   Q  -1.3290  13.21$  18.13$  4.01$
|364>   Q  0.6645  8.79$  3.82$  9.41$
|365>   Q  0.6645  8.7$  2.73$  10.66$
|366>   Q  -1.3290  8.41$  3.34$  10.06$
|367>   Q  0.6645  7.48$  2.28$  15.84$
|368>   Q  0.6645  8.83$  2.71$  15.06$
|369>   Q  -1.3290  8.19$  2.17$  15.35$
|370>   Q  0.6645  14.13$  13.89$  18.47$
|371>   Q  0.6645  14.85$  14.86$  19.51$
|372>   Q  -1.3290  14.23$  14.35$  19.21$
|373>   Q  0.6645  16.69$  6.11$  9.24$
|374>   Q  0.6645  18.06$  5.84$  9.85$
|375>   Q  -1.3290  17.24$  5.74$  9.76$
|376>   Q  0.6645  11.14$  7.71$  21.66$
|377>   Q  0.6645  10.36$  6.81$  20.83$
|378>   Q  -1.3290  11.04$  7.22$  21.05$
|379>   Q  0.6645  13.78$  19.91$  8.2$
|380>   Q  0.6645  13.81$  19.49$  6.78$
|381>   Q  -1.3290  13.92$  19.38$  7.6$
|382>   Q  0.6645  19.41$  10.18$  16.2$
|383>   Q  0.6645  19.72$  11.66$  16.55$
|384>   Q  -1.3290  19.29$  11.03$  16.17$
|385>   Q  0.6645  3.72$  8.61$  3.64$
|386>   Q  0.6645  2.95$  9.14$  2.43$
|387>   Q  -1.3290  3.32$  9.18$  3.17$
|388>   Q  0.6645  17.05$  19.07$  4.56$
|389>   Q  0.6645  17.06$  17.61$  5$
|390>   Q  -1.3290  17.29$  18.26$  4.53$
|391>   Q  0.6645  6.12$  19.24$  12.23$
|392>   Q  0.6645  5.7$  18.76$  10.72$
|393>   Q  -1.3290  5.6$  19.03$  11.58$
|394>   Q  0.6645  16.16$  10.34$  5.13$
|395>   Q  0.6645  16.67$  11.75$  5.41$
|396>   Q  -1.3290  16.72$  10.96$  5.09$
|397>   Q  0.6645  6.96$  9.92$  4.4$
|398>   Q  0.6645  7.41$  10.38$  3.09$
|399>   Q  -1.3290  7.09$  9.82$  3.59$
|400>   Q  0.6645  10.9$  14.22$  19.1$
|401>   Q  0.6645  12.1$  14.48$  18.25$
|402>   Q  -1.3290  11.48$  14.04$  18.52$
|403>   Q  0.6645  16.97$  11.38$  3.34$
|404>   Q  0.6645  17.58$  12.25$  2.1$
|405>   Q  -1.3290  17.1$  11.63$  2.51$
|406>   Q  0.6645  11.67$  21.57$  14.16$
|407>   Q  0.6645  10.38$  20.98$  13.95$
|408>   Q  -1.3290  11.05$  21.33$  13.66$
|409>   Q  0.6645  15.27$  11.8$  1.45$
|410>   Q  0.6645  14.94$  11.59$  -0.03$
|411>   Q  -1.3290  14.82$  11.83$  0.76$
|412>   Q  0.6645  12.81$  17.58$  7.97$
|413>   Q  0.6645  11.36$  17.04$  8.48$
|414>   Q  -1.3290  12.19$  16.99$  8.23$
|415>   Q  0.6645  5.38$  15.65$  6.69$
|416>   Q  0.6645  4.69$  16.76$  7.49$
|417>   Q  -1.3290  5.24$  16.43$  6.92$
|418>   Q  0.6645  12.38$  6.36$  6.22$
|419>   Q  0.6645  12.08$  5.41$  7.26$
|420>   Q  -1.3290  12.55$  5.69$  6.63$
|421>   Q  0.6645  16.79$  14.99$  4.73$
|422>   Q  0.6645  16.33$  14.9$  3.31$
|423>   Q  -1.3290  16.72$  14.64$  3.98$
|424>   Q  0.6645  18.8$  19.35$  7.49$
|425>   Q  0.6645  19.48$  18.18$  6.86$
|426>   Q  -1.3290  18.96$  18.57$  7.37$
|427>   Q  0.6645  9.83$  4.49$  14.84$
|428>   Q  0.6645  8.66$  5.1$  14.22$
|429>   Q  -1.3290  9.29$  4.57$  14.23$
|430>   Q  0.6645  4.64$  13.63$  14.57$
|431>   Q  0.6645  6.15$  13.66$  14.04$
|432>   Q  -1.3290  5.48$  13.46$  14.59$
|433>   Q  0.6645  4.61$  10.89$  9.98$
|434>   Q  0.6645  3.15$  10.87$  10.34$
|435>   Q  -1.3290  3.8$  10.72$  9.86$
|436>   Q  0.6645  6.33$  14.67$  11.07$
|437>   Q  0.6645  7.52$  14.07$  11.66$
|438>   Q  -1.3290  6.76$  14.39$  11.69$
|439>   Q  0.6645  11.51$  3.64$  3.37$
|440>   Q  0.6645  10.54$  2.81$  4.27$
|441>   Q  -1.3290  11.25$  3.23$  4.08$
|442>   Q  0.6645  17.08$  8.9$  12.17$
|443>   Q  0.6645  17.68$  7.41$  12.16$
|444>   Q  -1.3290  17.69$  8.27$  12.13$
|445>   Q  0.6645  16.05$  13.16$  18.9$
|446>   Q  0.6645  17.57$  13.2$  18.73$
|447>   Q  -1.3290  16.84$  12.9$  19.04$
|448>   Q  0.6645  3.95$  7.4$  5.23$
|449>   Q  0.6645  3.77$  6.22$  4.2$
|450>   Q  -1.3290  4.08$  6.95$  4.49$
|451>   Q  0.6645  7.62$  8.71$  1.63$
|452>   Q  0.6645  9.02$  8.79$  1.02$
|453>   Q  -1.3290  8.16$  8.73$  1$
|454>   Q  0.6645  7.96$  15.04$  18.64$
|455>   Q  0.6645  8.76$  16.37$  18.4$
|456>   Q  -1.3290  8.06$  15.87$  18.51$
|457>   Q  0.6645  17.41$  13.01$  6.97$
|458>   Q  0.6645  15.92$  13.42$  7.21$
|459>   Q  -1.3290  16.62$  12.91$  7.24$
|460>   Q  0.6645  10.8$  17.43$  2.68$
|461>   Q  0.6645  9.66$  18.46$  2.35$
|462>   Q  -1.3290  10.46$  18.16$  2.36$
|463>   Q  0.6645  8.18$  7.08$  21.39$
|464>   Q  0.6645  7.66$  6.05$  20.48$
|465>   Q  -1.3290  8.2$  6.33$  21.02$
|466>   Q  0.6645  15.63$  7.69$  16.94$
|467>   Q  0.6645  15.78$  9.15$  16.76$
|468>   Q  -1.3290  16.03$  8.41$  17.04$
|469>   Q  0.6645  20.5$  15$  13.09$
|470>   Q  0.6645  19.84$  13.64$  13.16$
|471>   Q  -1.3290  20.47$  14.16$  13.09$
|472>   Q  0.6645  6.86$  6.27$  6.07$
|473>   Q  0.6645  6.18$  7.15$  5.03$
|474>   Q  -1.3290  6.82$  6.87$  5.49$
|475>   Q  0.6645  2.57$  3.85$  15.62$
|476>   Q  0.6645  3.63$  4.23$  16.59$
|477>   Q  -1.3290  3.31$  4.16$  15.84$
|478>   Q  0.6645  4.87$  3.57$  14.54$
|479>   Q  0.6645  5.45$  2.34$  13.95$
|480>   Q  -1.3290  5.37$  3.16$  14.02$
|481>   Q  0.6645  3.89$  16.82$  9.82$
|482>   Q  0.6645  2.53$  17.14$  9.55$
|483>   Q  -1.3290  3.29$  17.07$  9.34$
|484>   Q  0.6645  10.96$  4.13$  19.92$
|485>   Q  0.6645  11.87$  3.03$  20.43$
|486>   Q  -1.3290  11.45$  3.45$  19.85$
|487>   Q  0.6645  12.46$  9.64$  18.3$
|488>   Q  0.6645  12.83$  8.18$  18.3$
|489>   Q  -1.3290  12.34$  8.84$  18.13$
|490>   Q  0.6645  8.17$  15.86$  3.96$
|491>   Q  0.6645  8.21$  16$  5.62$
|492>   Q  -1.3290  8.18$  16.24$  4.77$
|493>   Q  0.6645  8.12$  20.73$  10.15$
|494>   Q  0.6645  8.74$  21.66$  11.35$
|495>   Q  -1.3290  8.24$  21.05$  10.96$
|496>   Q  0.6645  16.09$  11.17$  19.7$
|497>   Q  0.6645  15.68$  9.84$  20.53$
|498>   Q  -1.3290  15.57$  10.61$  20.16$
|499>   Q  0.6645  2.37$  5.98$  11.08$
|500>   Q  0.6645  3.67$  5.24$  10.8$
|501>   Q  -1.3290  3.21$  5.83$  11.18$
|502>   Q  0.6645  13.39$  17.34$  18.93$
|503>   Q  0.6645  14.37$  17.35$  19.96$
|504>   Q  -1.3290  13.77$  17.68$  19.56$
|505>   Q  0.6645  18.01$  10.84$  10.09$
|506>   Q  0.6645  17.81$  11.46$  11.39$
|507>   Q  -1.3290  18.27$  11.05$  10.87$
|508>   Q  0.6645  18.85$  12.31$  14.76$
|509>   Q  0.6645  18.26$  13.75$  14.69$
|510>   Q  -1.3290  18.48$  12.97$  14.36$
|511>   Q  0.6645  13.36$  3.7$  18.59$
|512>   Q  0.6645  14.81$  3.97$  18.89$
|513>   Q  -1.3290  14.19$  3.69$  18.42$
|514>   Q  0.6645  17.27$  3$  11.67$
|515>   Q  0.6645  16.27$  2.81$  10.52$
|516>   Q  -1.3290  16.93$  2.59$  11.02$
|517>   Q  0.6645  6.54$  3.13$  17.99$
|518>   Q  0.6645  5.81$  2.05$  17.31$
|519>   Q  -1.3290  6.5$  2.43$  17.56$
|520>   Q  0.6645  6.61$  16.4$  12.77$
|521>   Q  0.6645  7.95$  17.21$  12.37$
|522>   Q  -1.3290  7.3$  16.93$  12.89$
|523>   Q  0.6645  5.62$  4.83$  19.72$
|524>   Q  0.6645  7.02$  5.17$  18.92$
|525>   Q  -1.3290  6.52$  4.89$  19.55$
|526>   Q  0.6645  9.87$  11.2$  -0.01$
|527>   Q  0.6645  10.7$  11.87$  1.13$
|528>   Q  -1.3290  10.07$  11.82$  0.57$
|529>   Q  0.6645  7.73$  6.67$  17.06$
|530>   Q  0.6645  6.34$  6.85$  17.39$
|531>   Q  -1.3290  7.01$  6.4$  17.32$
|532>   Q  0.6645  2.68$  15.46$  8.27$
|533>   Q  0.6645  2.42$  15.48$  6.8$
|534>   Q  -1.3290  2.59$  15.1$  7.53$
|535>   Q  0.6645  11.03$  2.69$  16.36$
|536>   Q  0.6645  11.9$  3.4$  15.34$
|537>   Q  -1.3290  11.23$  3.29$  15.81$
|538>   Q  0.6645  8.87$  6.53$  2.58$
|539>   Q  0.6645  8.38$  7.53$  3.64$
|540>   Q  -1.3290  8.95$  7.11$  3.19$
|541>   Q  0.6645  0.08$  7.3$  13.9$
|542>   Q  0.6645  1.49$  6.69$  13.74$
|543>   Q  -1.3290  0.67$  6.68$  13.85$
|544>   Q  0.6645  9.92$  5.75$  8.87$
|545>   Q  0.6645  9.84$  5.11$  7.58$
|546>   Q  -1.3290  10.25$  5.31$  8.26$
|547>   Q  0.6645  0.47$  7.71$  10.82$
|548>   Q  0.6645  0.06$  6.25$  11.11$
|549>   Q  -1.3290  0.54$  6.88$  10.77$
|550>   Q  0.6645  5.25$  11.57$  15.13$
|551>   Q  0.6645  4$  10.63$  15.33$
|552>   Q  -1.3290  4.72$  10.89$  14.98$
|553>   Q  0.6645  20.82$  13.21$  9.38$
|554>   Q  0.6645  19.55$  12.38$  9.71$
|555>   Q  -1.3290  20.06$  12.89$  9.24$
|556>   Q  0.6645  17.23$  9.61$  8.52$
|557>   Q  0.6645  16.78$  11.18$  8.23$
|558>   Q  -1.3290  16.94$  10.42$  8.69$
|559>   Q  0.6645  17.14$  10.97$  16.15$
|560>   Q  0.6645  15.92$  10.93$  15.21$
|561>   Q  -1.3290  16.3$  10.93$  15.94$
|562>   Q  0.6645  12.75$  15.23$  14.74$
|563>   Q  0.6645  12.31$  16.77$  14.51$
|564>   Q  -1.3290  12.8$  16.07$  14.8$
|565>   Q  0.6645  16.74$  5.29$  11.63$
|566>   Q  0.6645  16.01$  5.35$  13.07$
|567>   Q  -1.3290  16.64$  5.21$  12.48$
|568>   Q  0.6645  10.22$  1.01$  12.29$
|569>   Q  0.6645  8.92$  1.84$  12.5$
|570>   Q  -1.3290  9.54$  1.48$  12.07$
|571>   Q  0.6645  15.44$  21.47$  10.26$
|572>   Q  0.6645  16.67$  22.27$  10.81$
|573>   Q  -1.3290  16.23$  21.58$  10.55$
|574>   Q  0.6645  11.39$  15$  2.62$
|575>   Q  0.6645  11.56$  15.06$  1.04$
|576>   Q  -1.3290  11.14$  15.08$  1.79$
|577>   Q  0.6645  15.2$  18.03$  8.02$
|578>   Q  0.6645  16.74$  17.91$  8.33$
|579>   Q  -1.3290  15.97$  17.62$  8.14$
|580>   Q  0.6645  6.2$  18.3$  6.46$
|581>   Q  0.6645  5.42$  19.34$  7.25$
|582>   Q  -1.3290  6.08$  19.04$  6.82$
|583>   Q  0.6645  15.38$  13.4$  4.49$
|584>   Q  0.6645  14.24$  13.72$  5.45$
|585>   Q  -1.3290  14.59$  13.33$  4.8$
|586>   Q  0.6645  6.96$  12.77$  4.42$
|587>   Q  0.6645  7.99$  13.49$  3.59$
|588>   Q  -1.3290  7.65$  12.83$  3.93$
|589>   Q  0.6645  8.91$  1.23$  4.37$
|590>   Q  0.6645  8.24$  2.45$  3.64$
|591>   Q  -1.3290  8.62$  2.03$  4.3$
|592>   Q  0.6645  4.48$  2.97$  9.53$
|593>   Q  0.6645  3.53$  3.93$  8.9$
|594>   Q  -1.3290  3.91$  3.55$  9.56$
|595>   Q  0.6645  18.2$  15.06$  16.5$
|596>   Q  0.6645  17.16$  16.03$  16.04$
|597>   Q  -1.3290  17.82$  15.5$  15.91$
|598>   Q  0.6645  9.38$  14.88$  20.67$
|599>   Q  0.6645  9.71$  13.5$  21.22$
|600>   Q  -1.3290  9.61$  14.08$  20.62$
|601>   Q  0.6645  4.68$  17.3$  12.06$
|602>   Q  0.6645  3.96$  16.21$  12.86$
|603>   Q  -1.3290  4.21$  16.62$  12.17$
|604>   Q  0.6645  11.01$  18.51$  14.83$
|605>   Q  0.6645  11.55$  19.17$  13.64$
|606>   Q  -1.3290  11.22$  18.56$  14.03$
|607>   Q  0.6645  5.13$  14.43$  4.42$
|608>   Q  0.6645  4.79$  13.41$  3.31$
|609>   Q  -1.3290  4.78$  14.14$  3.71$
|610>   Q  0.6645  13.39$  6.2$  10.81$
|611>   Q  0.6645  13.68$  6.64$  9.38$
|612>   Q  -1.3290  13.71$  6.07$  10.05$
|613>   Q  0.6645  15.28$  12.21$  16.78$
|614>   Q  0.6645  15.15$  13.77$  16.65$
|615>   Q  -1.3290  14.95$  13.03$  16.95$
|616>   Q  0.6645  13.73$  0.16$  16.09$
|617>   Q  0.6645  12.43$  0.94$  16.34$
|618>   Q  -1.3290  12.91$  0.33$  16.03$
|619>   Q  0.6645  0.92$  9.92$  10.21$
|620>   Q  0.6645  0.61$  10.1$  11.53$
|621>   Q  -1.3290  1.11$  9.87$  10.98$
|622>   Q  0.6645  12.44$  3.8$  12.8$
|623>   Q  0.6645  13.35$  2.54$  13.06$
|624>   Q  -1.3290  13.02$  3.31$  13.2$
|625>   Q  0.6645  12.2$  1.46$  7.29$
|626>   Q  0.6645  11.62$  1.94$  8.59$
|627>   Q  -1.3290  11.94$  1.4$  8.08$
|628>   Q  0.6645  11.12$  4.88$  17.02$
|629>   Q  0.6645  10.44$  6.32$  17.1$
|630>   Q  -1.3290  11.01$  5.7$  17.25$
|631>   Q  0.6645  7.33$  9.89$  21.61$
|632>   Q  0.6645  7.01$  9.71$  20.09$
|633>   Q  -1.3290  6.9$  9.99$  20.87$
|634>   Q  0.6645  5.54$  13.04$  6.5$
|635>   Q  0.6645  7.04$  13.43$  6.55$
|636>   Q  -1.3290  6.24$  13.46$  6.25$
|637>   Q  0.6645  13.4$  10.12$  14.59$
|638>   Q  0.6645  12.84$  9.46$  15.91$
|639>   Q  -1.3290  13.06$  10.1$  15.38$
|640>   Q  0.6645  5.98$  1.58$  9.61$
|641>   Q  0.6645  7.01$  2.47$  8.95$
|642>   Q  -1.3290  6.29$  2.02$  8.97$
|643>   Q  0.6645  10.5$  11.63$  3.51$
|644>   Q  0.6645  9.19$  11.62$  4.33$
|645>   Q  -1.3290  9.97$  11.37$  4.12$
|646>   Q  0.6645  18.72$  7.37$  8.15$
|647>   Q  0.6645  18.42$  8.41$  7.03$
|648>   Q  -1.3290  18.27$  7.93$  7.72$
|649>   Q  0.6645  7.95$  16.06$  1.96$
|650>   Q  0.6645  9.15$  15.03$  2.01$
|651>   Q  -1.3290  8.36$  15.32$  2.14$
|652>   Q  0.6645  8.58$  17.4$  8.15$
|653>   Q  0.6645  9.14$  15.93$  7.84$
|654>   Q  -1.3290  9.15$  16.79$  8.05$
|655>   Q  0.6645  4.91$  5.12$  7.36$
|656>   Q  0.6645  6.09$  5.39$  8.32$
|657>   Q  -1.3290  5.72$  5.16$  7.57$
|658>   Q  0.6645  4.45$  11.09$  2.78$
|659>   Q  0.6645  4.22$  11.96$  1.59$
|660>   Q  -1.3290  4.6$  11.76$  2.29$
|661>   Q  0.6645  15.08$  5.5$  14.96$
|662>   Q  0.6645  14.27$  4.78$  13.77$
|663>   Q  -1.3290  14.68$  5.43$  14.17$
|664> *
|665> 
|666>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     12.010000   11.800000   11.080000
  H     12.240000   10.740000   11.230000
  H     12.000000   12.180000   12.100000
  C     10.580000   11.990000   10.500000
  H     10.270000   13.050000   10.640000
  H     10.780000   11.860000    9.430000
  C      9.540000   10.980000   10.970000
  H      8.580000   11.080000   10.390000
  H      9.490000   11.160000   12.000000
  C     10.020000    9.580000   10.530000
  H     11.100000    9.440000   10.430000
  H      9.620000    9.300000    9.550000
  O      9.530000    8.550000   11.440000
  H     10.110000    8.470000   12.230000
  O     13.080000   12.320000   10.270000
  H     12.860000   13.200000    9.970000
  O     11.350000    9.620000    6.890000
  H     11.510000   10.570000    6.710000
  H     10.390000    9.590000    6.950000
  O      7.400000    9.550000   12.760000
  H      7.020000    8.920000   13.420000
  H      8.070000    9.050000   12.270000
  O      9.060000   11.070000   14.650000
  H      9.090000   10.570000   15.480000
  H      8.350000   10.670000   14.170000
  O      9.280000   13.760000   13.880000
  H      9.100000   12.860000   14.260000
  H      9.280000   14.290000   14.670000
  O     15.430000   14.590000   11.470000
  H     15.810000   15.360000   11.930000
  H     14.430000   14.730000   11.400000
  O      8.550000    8.700000    7.350000
  H      8.700000    8.140000    8.070000
  H      8.230000    8.110000    6.680000
  O      9.480000   10.530000   17.370000
  H      9.800000   10.230000   18.230000
  H      9.400000   11.490000   17.550000
  O      6.060000   11.510000   11.310000
  H      5.760000   12.210000   11.840000
  H      6.490000   10.800000   11.800000
  O      9.860000   15.020000   16.080000
  H     10.590000   14.750000   16.630000
  H      9.100000   14.850000   16.620000
  O     13.470000    8.440000    8.380000
  H     12.630000    8.850000    8.000000
  H     13.880000    9.070000    9.020000
  O     11.030000   12.400000    6.430000
  H     10.940000   12.170000    5.510000
  H     11.580000   13.190000    6.460000
  O     16.240000   12.250000   12.720000
  H     16.910000   12.540000   13.330000
  H     15.960000   13.080000   12.250000
  O      7.550000    6.690000   13.710000
  H      7.030000    6.820000   14.520000
  H      6.920000    6.190000   13.120000
  O     15.170000   14.720000    8.550000
  H     15.440000   15.700000    8.480000
  H     15.370000   14.480000    9.470000
  O      8.770000    6.770000    9.470000
  H      7.820000    6.850000    9.640000
  H      9.160000    7.050000   10.330000
  O      5.620000    8.160000   15.370000
  H      5.430000    9.040000   14.990000
  H      5.060000    7.620000   14.790000
  O      6.930000   12.490000    9.000000
  H      6.700000   11.670000    8.500000
  H      6.790000   12.210000    9.910000
  O     13.100000   14.250000    6.970000
  H     12.590000   15.110000    6.890000
  H     13.840000   14.490000    7.510000
  O     12.060000    7.680000    5.060000
  H     11.220000    7.340000    4.730000
  H     11.850000    8.560000    5.430000
  O      8.790000   14.050000    7.640000
  H      9.620000   13.570000    7.360000
  H      8.510000   13.470000    8.360000
  O     12.920000   15.260000   10.630000
  H     12.740000   15.420000    9.650000
  H     12.020000   15.350000   11.050000
  O     11.960000   13.110000   14.940000
  H     11.100000   12.790000   14.590000
  H     12.330000   12.290000   15.290000
  O     10.850000    9.070000   13.830000
  H     11.760000    8.950000   13.570000
  H     10.910000    9.910000   14.330000
  O     14.900000    9.910000   12.950000
  H     14.550000    9.870000   12.100000
  H     15.310000   10.740000   12.960000
  O     14.100000   17.920000   10.860000
  H     13.860000   17.020000   10.540000
  H     15.000000   18.110000   10.490000
  O     12.490000    7.210000   12.690000
  H     11.860000    6.490000   12.670000
  H     13.180000    6.860000   13.320000
  O     14.530000   10.240000   10.220000
  H     14.050000   11.070000   10.250000
  H     15.390000   10.420000    9.840000
  O     10.160000   15.350000   11.740000
  H      9.970000   14.790000   12.550000
  H      9.510000   16.050000   11.700000
  O     16.770000   16.990000   13.110000
  H     16.310000   17.340000   13.900000
  H     16.820000   17.670000   12.430000
  Q     13.180000    6.510000   17.010000
  Q     14.440000    5.710000   17.360000
  Q     14.000000    6.420000   17.200000
  Q     12.540000   11.020000    2.930000
  Q     13.020000   11.470000    1.670000
  Q     12.430000   11.300000    2.180000
  Q     20.530000   14.770000    6.200000
  Q     19.830000   15.270000    7.490000
  Q     20.230000   15.360000    6.750000
  Q     10.540000    5.160000    5.140000
  Q      9.360000    6.140000    4.720000
  Q     10.000000    5.790000    5.220000
  Q      6.020000   15.230000   15.830000
  Q      6.270000   16.070000   17.210000
  Q      5.940000   15.860000   16.410000
  Q     14.470000    8.700000    6.740000
  Q     15.570000    8.090000    5.930000
  Q     15.050000    8.690000    6.120000
  Q      3.890000   11.970000    7.680000
  Q      3.280000   13.250000    7.140000
  Q      3.700000   12.520000    7.070000
  Q     10.010000   19.760000   16.100000
  Q     11.480000   20.020000   16.590000
  Q     10.760000   19.600000   16.480000
  Q     10.270000   17.920000   19.330000
  Q     10.240000   18.290000   17.890000
  Q     10.190000   17.770000   18.530000
  Q     21.060000   11.310000    8.710000
  Q     21.820000   10.240000    7.750000
  Q     21.410000   10.540000    8.470000
  Q      2.900000    4.550000    6.280000
  Q      2.040000    5.330000    7.370000
  Q      2.690000    4.860000    7.080000
  Q     19.210000    6.910000   16.250000
  Q     17.870000    7.650000   16.480000
  Q     18.700000    7.580000   16.330000
  Q     17.550000    3.830000   13.540000
  Q     18.930000    2.920000   13.750000
  Q     18.080000    3.150000   13.820000
  Q     18.340000   15.930000    6.350000
  Q     17.010000   16.470000    6.800000
  Q     17.530000   16.110000    6.230000
  Q      7.290000    4.160000    6.980000
  Q      8.410000    3.780000    6.090000
  Q      8.090000    4.100000    6.780000
  Q      3.820000    6.530000   13.060000
  Q      3.590000    6.010000   14.430000
  Q      3.680000    6.620000   13.890000
  Q     11.640000   19.540000    6.530000
  Q     11.520000   20.620000    5.460000
  Q     11.920000   20.000000    5.870000
  Q     14.120000    6.300000    3.140000
  Q     13.070000    7.510000    3.340000
  Q     13.510000    6.910000    2.880000
  Q      3.400000    8.670000    9.630000
  Q      3.640000    7.290000   10.200000
  Q      3.560000    7.870000    9.570000
  Q     10.450000    8.780000    2.210000
  Q     11.430000    9.630000    1.390000
  Q     10.950000    8.960000    1.560000
  Q     14.080000    4.090000    9.780000
  Q     14.650000    3.020000    8.960000
  Q     14.310000    3.300000    9.640000
  Q      7.610000   20.130000    7.660000
  Q      9.140000   20.150000    8.100000
  Q      8.290000   20.170000    8.190000
  Q      1.980000   10.700000   17.290000
  Q      1.650000   10.880000   15.770000
  Q      2.130000   10.740000   16.450000
  Q      6.090000   10.030000   17.770000
  Q      7.500000    9.430000   17.700000
  Q      6.700000    9.480000   17.950000
  Q      2.190000    1.670000   11.740000
  Q      3.140000    2.870000   11.480000
  Q      2.580000    2.420000   11.910000
  Q     17.710000   18.070000   10.770000
  Q     17.090000   19.550000   10.780000
  Q     17.110000   18.680000   10.890000
  Q      8.140000    5.250000    0.770000
  Q      7.350000    4.880000    2.050000
  Q      8.060000    5.000000    1.600000
  Q     18.890000   16.720000   13.360000
  Q     20.250000   17.350000   12.950000
  Q     19.730000   16.740000   13.260000
  Q     20.370000   16.930000   10.430000
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  Q     11.610000   16.430000   17.710000
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  Q     20.100000    8.750000   10.430000
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  Q      5.780000   14.920000    9.320000
  Q      7.500000   19.380000    5.260000
  Q      8.360000   18.460000    4.470000
  Q      8.010000   19.210000    4.630000
  Q     15.680000   17.610000   16.390000
  Q     14.460000   17.250000   15.450000
  Q     15.290000   17.370000   15.670000
  Q     13.950000    9.930000    4.920000
  Q     13.940000   11.530000    4.740000
  Q     13.720000   10.690000    4.580000
  Q      3.780000   18.870000    8.900000
  Q      3.870000   20.320000    8.440000
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  Q     19.890000    6.120000    9.510000
  Q      6.990000    4.420000   11.190000
  Q      6.030000    4.250000   12.370000
  Q      6.440000    4.710000   11.770000
  Q     13.210000   21.200000   10.440000
  Q     13.090000   22.100000    9.170000
  Q     13.450000   21.490000    9.690000
  Q      2.780000   14.740000   14.820000
  Q      2.710000   14.030000   13.550000
  Q      3.040000   14.560000   14.070000
  Q      3.910000   11.260000   13.190000
  Q      2.600000   10.870000   12.410000
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  Q     14.670000    4.930000    4.520000
  Q      7.100000   12.840000   18.230000
  Q      8.440000   13.000000   19.180000
  Q      7.900000   13.140000   18.490000
  Q      8.210000   20.230000   14.850000
  Q      8.560000   21.760000   15.180000
  Q      8.730000   20.940000   15.040000
  Q      5.210000    9.700000    7.290000
  Q      6.780000    9.550000    7.260000
  Q      6.020000    9.970000    7.250000
  Q      3.080000   15.320000   17.310000
  Q      4.220000   14.720000   16.850000
  Q      3.510000   14.650000   17.160000
  Q      9.280000    7.950000   15.500000
  Q      9.900000    8.250000   16.770000
  Q      9.400000    7.830000   16.290000
  Q      6.960000   18.490000   14.080000
  Q      6.280000   19.190000   15.150000
  Q      6.770000   19.150000   14.490000
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  Q     17.510000    4.820000   15.620000
  Q     16.910000    5.220000   15.950000
  Q     12.910000   14.610000    4.410000
  Q     12.600000   16.220000    4.240000
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  Q      9.090000   18.980000   11.560000
  Q      9.980000   18.320000   10.780000
  Q      9.320000   18.330000   11.170000
  Q     18.740000   14.270000    8.920000
  Q     17.290000   14.660000    8.750000
  Q     18.080000   14.810000    8.730000
  Q     18.140000    4.000000    7.400000
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  Q     17.720000    4.490000    6.820000
  Q     18.970000   13.130000    4.770000
  Q     19.940000   12.760000    5.920000
  Q     19.200000   12.970000    5.580000
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  Q     20.860000   10.430000   13.000000
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  Q      0.580000   13.900000   10.740000
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  Q      4.130000    8.020000   18.720000
  Q      4.310000    8.040000   17.210000
  Q      3.970000    7.770000   17.950000
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  Q     18.770000   10.110000    4.990000
  Q     19.060000    9.310000    5.010000
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  Q     19.610000    8.610000   14.700000
  Q     19.980000    8.650000   13.960000
  Q      2.650000   11.530000    6.020000
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  Q     12.440000   12.260000   19.160000
  Q     13.480000   11.480000   19.680000
  Q     12.730000   11.650000   19.600000
  Q      5.420000    7.230000    9.600000
  Q      6.060000    6.180000   10.530000
  Q      5.980000    6.620000    9.840000
  Q      6.600000   18.400000    8.800000
  Q      7.420000   17.930000   10.080000
  Q      6.830000   17.900000    9.430000
  Q     10.580000    4.340000   11.250000
  Q     10.080000    4.920000   12.600000
  Q     10.500000    4.950000   11.860000
  Q     11.850000   20.510000   11.860000
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  Q      3.980000   14.360000   10.980000
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  Q      3.360000   13.790000   11.100000
  Q      5.180000   12.000000   19.100000
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  Q      8.830000    2.710000   15.060000
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  Q     14.850000   14.860000   19.510000
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  Q      7.010000    2.470000    8.950000
  Q      6.290000    2.020000    8.970000
  Q     10.500000   11.630000    3.510000
  Q      9.190000   11.620000    4.330000
  Q      9.970000   11.370000    4.120000
  Q     18.720000    7.370000    8.150000
  Q     18.420000    8.410000    7.030000
  Q     18.270000    7.930000    7.720000
  Q      7.950000   16.060000    1.960000
  Q      9.150000   15.030000    2.010000
  Q      8.360000   15.320000    2.140000
  Q      8.580000   17.400000    8.150000
  Q      9.140000   15.930000    7.840000
  Q      9.150000   16.790000    8.050000
  Q      4.910000    5.120000    7.360000
  Q      6.090000    5.390000    8.320000
  Q      5.720000    5.160000    7.570000
  Q      4.450000   11.090000    2.780000
  Q      4.220000   11.960000    1.590000
  Q      4.600000   11.760000    2.290000
  Q     15.080000    5.500000   14.960000
  Q     14.270000    4.780000   13.770000
  Q     14.680000    5.430000   14.170000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   22.695611   22.298768   20.938166
   1 H     1.0000    0     1.008   23.130248   20.295659   21.221624
   2 H     1.0000    0     1.008   22.676714   23.016864   22.865686
   3 C     6.0000    0    12.011   19.993302   22.657816   19.842124
   4 H     1.0000    0     1.008   19.407487   24.660926   20.106686
   5 H     1.0000    0     1.008   20.371248   22.412152   17.820117
   6 C     6.0000    0    12.011   18.027987   20.749193   20.730296
   7 H     1.0000    0     1.008   16.213850   20.938166   19.634255
   8 H     1.0000    0     1.008   17.933501   21.089344   22.676714
   9 C     6.0000    0    12.011   18.935056   18.103576   19.898816
  10 H     1.0000    0     1.008   20.975960   17.839015   19.709844
  11 H     1.0000    0     1.008   18.179165   17.574453   18.046885
  12 O     8.0000    0    15.999   18.009090   16.157158   21.618467
  13 H     1.0000    0     1.008   19.105131   16.005980   23.111351
  14 O     8.0000    0    15.999   24.717618   23.281426   19.407487
  15 H     1.0000    0     1.008   24.301878   24.944385   18.840570
  16 O     8.0000    0    15.999   21.448392   18.179165   13.020213
  17 H     1.0000    0     1.008   21.750748   19.974405   12.680062
  18 H     1.0000    0     1.008   19.634255   18.122474   13.133597
  19 O     8.0000    0    15.999   13.983973   18.046885   24.112905
  20 H     1.0000    0     1.008   13.265877   16.856357   25.360125
  21 H     1.0000    0     1.008   15.250090   17.102022   23.186940
  22 O     8.0000    0    15.999   17.120919   20.919268   27.684488
  23 H     1.0000    0     1.008   17.177611   19.974405   29.252961
  24 H     1.0000    0     1.008   15.779213   20.163378   26.777419
  25 O     8.0000    0    15.999   17.536659   26.002632   26.229399
  26 H     1.0000    0     1.008   17.196508   24.301878   26.947495
  27 H     1.0000    0     1.008   17.536659   27.004186   27.722282
  28 O     8.0000    0    15.999   29.158474   27.571104   21.675159
  29 H     1.0000    0     1.008   29.876570   29.026193   22.544433
  30 H     1.0000    0     1.008   27.268748   27.835666   21.542878
  31 O     8.0000    0    15.999   16.157158   16.440617   13.889487
  32 H     1.0000    0     1.008   16.440617   15.382371   15.250090
  33 H     1.0000    0     1.008   15.552446   15.325679   12.623371
  34 O     8.0000    0    15.999   17.914604   19.898816   32.824543
  35 H     1.0000    0     1.008   18.519316   19.331898   34.449707
  36 H     1.0000    0     1.008   17.763426   21.712953   33.164694
  37 O     8.0000    0    15.999   11.451740   21.750748   21.372803
  38 H     1.0000    0     1.008   10.884823   23.073556   22.374357
  39 H     1.0000    0     1.008   12.264323   20.409042   22.298768
  40 O     8.0000    0    15.999   18.632700   28.383687   30.386796
  41 H     1.0000    0     1.008   20.012200   27.873460   31.426146
  42 H     1.0000    0     1.008   17.196508   28.062433   31.407248
  43 O     8.0000    0    15.999   25.454611   15.949289   15.835905
  44 H     1.0000    0     1.008   23.867241   16.724076   15.117809
  45 H     1.0000    0     1.008   26.229399   17.139816   17.045330
  46 O     8.0000    0    15.999   20.843679   23.432604   12.150939
  47 H     1.0000    0     1.008   20.673604   22.997967   10.412391
  48 H     1.0000    0     1.008   21.883029   24.925488   12.207631
  49 O     8.0000    0    15.999   30.689152   23.149145   24.037316
  50 H     1.0000    0     1.008   31.955269   23.697166   25.190049
  51 H     1.0000    0     1.008   30.160029   24.717618   23.149145
  52 O     8.0000    0    15.999   14.267432   12.642268   25.908145
  53 H     1.0000    0     1.008   13.284775   12.887932   27.438823
  54 H     1.0000    0     1.008   13.076905   11.697405   24.793207
  55 O     8.0000    0    15.999   28.667145   27.816769   16.157158
  56 H     1.0000    0     1.008   29.177372   29.668700   16.024878
  57 H     1.0000    0     1.008   29.045091   27.363234   17.895706
  58 O     8.0000    0    15.999   16.572898   12.793446   17.895706
  59 H     1.0000    0     1.008   14.777658   12.944624   18.216960
  60 H     1.0000    0     1.008   17.309891   13.322569   19.520871
  61 O     8.0000    0    15.999   10.620261   15.420165   29.045091
  62 H     1.0000    0     1.008   10.261213   17.083124   28.326995
  63 H     1.0000    0     1.008    9.562014   14.399713   27.949050
  64 O     8.0000    0    15.999   13.095802   23.602679   17.007535
  65 H     1.0000    0     1.008   12.661165   22.053104   16.062672
  66 H     1.0000    0     1.008   12.831240   23.073556   18.727186
  67 O     8.0000    0    15.999   24.755412   26.928597   13.171391
  68 H     1.0000    0     1.008   23.791652   28.553762   13.020213
  69 H     1.0000    0     1.008   26.153810   27.382132   14.191843
  70 O     8.0000    0    15.999   22.790097   14.513097    9.562014
  71 H     1.0000    0     1.008   21.202727   13.870590    8.938405
  72 H     1.0000    0     1.008   22.393255   16.176056   10.261213
  73 O     8.0000    0    15.999   16.610693   26.550652   14.437508
  74 H     1.0000    0     1.008   18.179165   25.643584   13.908384
  75 H     1.0000    0     1.008   16.081569   25.454611   15.798110
  76 O     8.0000    0    15.999   24.415262   28.837221   20.087789
  77 H     1.0000    0     1.008   24.075111   29.139577   18.235857
  78 H     1.0000    0     1.008   22.714508   29.007296   20.881474
  79 O     8.0000    0    15.999   22.601125   24.774310   28.232508
  80 H     1.0000    0     1.008   20.975960   24.169597   27.571104
  81 H     1.0000    0     1.008   23.300323   23.224734   28.893913
  82 O     8.0000    0    15.999   20.503529   17.139816   26.134912
  83 H     1.0000    0     1.008   22.223179   16.913049   25.643584
  84 H     1.0000    0     1.008   20.616912   18.727186   27.079775
  85 O     8.0000    0    15.999   28.156919   18.727186   24.471953
  86 H     1.0000    0     1.008   27.495515   18.651597   22.865686
  87 H     1.0000    0     1.008   28.931707   20.295659   24.490851
  88 O     8.0000    0    15.999   26.645138   33.863892   20.522426
  89 H     1.0000    0     1.008   26.191604   32.163139   19.917713
  90 H     1.0000    0     1.008   28.345892   34.222940   19.823227
  91 O     8.0000    0    15.999   23.602679   13.624925   23.980625
  92 H     1.0000    0     1.008   22.412152   12.264323   23.942830
  93 H     1.0000    0     1.008   24.906590   12.963521   25.171152
  94 O     8.0000    0    15.999   27.457721   19.350796   19.313001
  95 H     1.0000    0     1.008   26.550652   20.919268   19.369693
  96 H     1.0000    0     1.008   29.082885   19.690946   18.594905
  97 O     8.0000    0    15.999   19.199618   29.007296   22.185385
  98 H     1.0000    0     1.008   18.840570   27.949050   23.716063
  99 H     1.0000    0     1.008   17.971296   30.330104   22.109796
 100 O     8.0000    0    15.999   31.690707   32.106447   24.774310
 101 H     1.0000    0     1.008   30.821433   32.767851   26.267193
 102 H     1.0000    0     1.008   31.785194   33.391461   23.489296
 103 Q     0.6645    0     0.000   24.906590   12.302117   32.144242
 104 Q     0.6645    0     0.000   27.287645   10.790336   32.805646
 105 Q    -1.3290    0     0.000   26.456166   12.132042   32.503290
 106 Q     0.6645    0     0.000   23.697166   20.824782    5.536898
 107 Q     0.6645    0     0.000   24.604234   21.675159    3.155843
 108 Q    -1.3290    0     0.000   23.489296   21.353905    4.119603
 109 Q     0.6645    0     0.000   38.796078   27.911255   11.716302
 110 Q     0.6645    0     0.000   37.473269   28.856118   14.154049
 111 Q    -1.3290    0     0.000   38.229160   29.026193   12.755651
 112 Q     0.6645    0     0.000   19.917713    9.750987    9.713192
 113 Q     0.6645    0     0.000   17.687837   11.602918    8.919507
 114 Q    -1.3290    0     0.000   18.897261   10.941514    9.864370
 115 Q     0.6645    0     0.000   11.376151   28.780529   29.914365
 116 Q     0.6645    0     0.000   11.848583   30.367899   32.522187
 117 Q    -1.3290    0     0.000   11.224973   29.971056   31.010406
 118 Q     0.6645    0     0.000   27.344337   16.440617   12.736754
 119 Q     0.6645    0     0.000   29.423036   15.287884   11.206076
 120 Q    -1.3290    0     0.000   28.440378   16.421720   11.565124
 121 Q     0.6645    0     0.000    7.351035   22.620022   14.513097
 122 Q     0.6645    0     0.000    6.198302   25.038871   13.492645
 123 Q    -1.3290    0     0.000    6.991987   23.659371   13.360364
 124 Q     0.6645    0     0.000   18.916159   37.340988   30.424591
 125 Q     0.6645    0     0.000   21.694056   37.832317   31.350557
 126 Q    -1.3290    0     0.000   20.333453   37.038632   31.142687
 127 Q     0.6645    0     0.000   19.407487   33.863892   36.528406
 128 Q     0.6645    0     0.000   19.350796   34.563091   33.807201
 129 Q    -1.3290    0     0.000   19.256309   33.580433   35.016625
 130 Q     0.6645    0     0.000   39.797632   21.372803   16.459515
 131 Q     0.6645    0     0.000   41.233824   19.350796   14.645378
 132 Q    -1.3290    0     0.000   40.459037   19.917713   16.005980
 133 Q     0.6645    0     0.000    5.480206    8.598254   11.867480
 134 Q     0.6645    0     0.000    3.855041   10.072240   13.927282
 135 Q    -1.3290    0     0.000    5.083363    9.184069   13.379261
 136 Q     0.6645    0     0.000   36.301639   13.058008   30.708050
 137 Q     0.6645    0     0.000   33.769406   14.456405   31.142687
 138 Q    -1.3290    0     0.000   35.337879   14.324124   30.859228
 139 Q     0.6645    0     0.000   33.164694    7.237651   25.586892
 140 Q     0.6645    0     0.000   35.772516    5.518000   25.983734
 141 Q    -1.3290    0     0.000   34.166249    5.952637   26.116015
 142 Q     0.6645    0     0.000   34.657577   30.103337   11.999761
 143 Q     0.6645    0     0.000   32.144242   31.123789   12.850138
 144 Q    -1.3290    0     0.000   33.126899   30.443488   11.772994
 145 Q     0.6645    0     0.000   13.776104    7.861261   13.190288
 146 Q     0.6645    0     0.000   15.892597    7.143165   11.508432
 147 Q    -1.3290    0     0.000   15.287884    7.747877   12.812343
 148 Q     0.6645    0     0.000    7.218754   12.339912   24.679823
 149 Q     0.6645    0     0.000    6.784117   11.357254   27.268748
 150 Q    -1.3290    0     0.000    6.954192   12.509987   26.248296
 151 Q     0.6645    0     0.000   21.996412   36.925249   12.339912
 152 Q     0.6645    0     0.000   21.769645   38.966153   10.317905
 153 Q    -1.3290    0     0.000   22.525536   37.794523   11.092692
 154 Q     0.6645    0     0.000   26.682933   11.905275    5.933740
 155 Q     0.6645    0     0.000   24.698721   14.191843    6.311685
 156 Q    -1.3290    0     0.000   25.530200   13.058008    5.442411
 157 Q     0.6645    0     0.000    6.425069   16.383926   18.198063
 158 Q     0.6645    0     0.000    6.878603   13.776104   19.275207
 159 Q    -1.3290    0     0.000    6.727425   14.872145   18.084679
 160 Q     0.6645    0     0.000   19.747638   16.591795    4.176295
 161 Q     0.6645    0     0.000   21.599570   18.198063    2.626719
 162 Q    -1.3290    0     0.000   20.692501   16.931946    2.947973
 163 Q     0.6645    0     0.000   26.607344    7.728980   18.481522
 164 Q     0.6645    0     0.000   27.684488    5.706973   16.931946
 165 Q    -1.3290    0     0.000   27.041981    6.236096   18.216960
 166 Q     0.6645    0     0.000   14.380816   38.040187   14.475302
 167 Q     0.6645    0     0.000   17.272097   38.077982   15.306782
 168 Q    -1.3290    0     0.000   15.665830   38.115776   15.476857
 169 Q     0.6645    0     0.000    3.741658   20.220070   32.673365
 170 Q     0.6645    0     0.000    3.118048   20.560220   29.800981
 171 Q    -1.3290    0     0.000    4.025117   20.295659   31.085995
 172 Q     0.6645    0     0.000   11.508432   18.953953   33.580433
 173 Q     0.6645    0     0.000   14.172946   17.820117   33.448153
 174 Q    -1.3290    0     0.000   12.661165   17.914604   33.920584
 175 Q     0.6645    0     0.000    4.138500    3.155843   22.185385
 176 Q     0.6645    0     0.000    5.933740    5.423514   21.694056
 177 Q    -1.3290    0     0.000    4.875493    4.573137   22.506638
 178 Q     0.6645    0     0.000   33.467050   34.147351   20.352350
 179 Q     0.6645    0     0.000   32.295420   36.944146   20.371248
 180 Q    -1.3290    0     0.000   32.333214   35.300084   20.579118
 181 Q     0.6645    0     0.000   15.382371    9.921062    1.455089
 182 Q     0.6645    0     0.000   13.889487    9.221864    3.873939
 183 Q    -1.3290    0     0.000   15.231193    9.448631    3.023562
 184 Q     0.6645    0     0.000   35.696927   31.596221   25.246741
 185 Q     0.6645    0     0.000   38.266954   32.786748   24.471953
 186 Q    -1.3290    0     0.000   37.284297   31.634015   25.057769
 187 Q     0.6645    0     0.000   38.493721   31.993063   19.709844
 188 Q     0.6645    0     0.000   36.925249   32.786748   17.517761
 189 Q    -1.3290    0     0.000   37.227605   32.635570   19.029542
 190 Q     0.6645    0     0.000   24.075111   30.556872   31.463940
 191 Q     0.6645    0     0.000   21.939720   31.048200   33.467050
 192 Q    -1.3290    0     0.000   23.489296   30.821433   32.975721
 193 Q     0.6645    0     0.000   38.437030   17.366583   18.481522
 194 Q     0.6645    0     0.000   36.698482   16.742974   20.711398
 195 Q    -1.3290    0     0.000   37.983495   16.535104   19.709844
 196 Q     0.6645    0     0.000   11.168281   26.682933   16.988638
 197 Q     0.6645    0     0.000   11.451740   29.687598   17.272097
 198 Q    -1.3290    0     0.000   10.922617   28.194714   17.612248
 199 Q     0.6645    0     0.000   14.172946   36.622892    9.939959
 200 Q     0.6645    0     0.000   15.798110   34.884344    8.447076
 201 Q    -1.3290    0     0.000   15.136706   36.301639    8.749432
 202 Q     0.6645    0     0.000   29.630906   33.278077   30.972611
 203 Q     0.6645    0     0.000   27.325440   32.597776   29.196269
 204 Q    -1.3290    0     0.000   28.893913   32.824543   29.612009
 205 Q     0.6645    0     0.000   26.361680   18.764981    9.297453
 206 Q     0.6645    0     0.000   26.342782   21.788542    8.957302
 207 Q    -1.3290    0     0.000   25.927043   20.201172    8.654946
 208 Q     0.6645    0     0.000    7.143165   35.659132   16.818563
 209 Q     0.6645    0     0.000    7.313240   38.399235   15.949289
 210 Q    -1.3290    0     0.000    7.823466   37.076427   16.648487
 211 Q     0.6645    0     0.000   38.455927   10.355699   17.120919
 212 Q     0.6645    0     0.000   37.813420   13.095802   18.613802
 213 Q    -1.3290    0     0.000   37.586653   11.565124   17.971296
 214 Q     0.6645    0     0.000   13.209186    8.352590   21.146035
 215 Q     0.6645    0     0.000   11.395049    8.031336   23.375912
 216 Q    -1.3290    0     0.000   12.169836    8.900610   22.242077
 217 Q     0.6645    0     0.000   24.963282   40.062194   19.728741
 218 Q     0.6645    0     0.000   24.736515   41.762948   17.328789
 219 Q    -1.3290    0     0.000   25.416817   40.610215   18.311446
 220 Q     0.6645    0     0.000    5.253439   27.854563   28.005741
 221 Q     0.6645    0     0.000    5.121158   26.512858   25.605789
 222 Q    -1.3290    0     0.000    5.744767   27.514413   26.588447
 223 Q     0.6645    0     0.000    7.388829   21.278316   24.925488
 224 Q     0.6645    0     0.000    4.913288   20.541323   23.451501
 225 Q    -1.3290    0     0.000    6.047124   21.561775   24.056214
 226 Q     0.6645    0     0.000   26.853008    9.958857    9.675398
 227 Q     0.6645    0     0.000   27.608899    7.823466    7.955747
 228 Q    -1.3290    0     0.000   27.722282    9.316350    8.541562
 229 Q     0.6645    0     0.000   13.417056   24.264084   34.449707
 230 Q     0.6645    0     0.000   15.949289   24.566440   36.244947
 231 Q    -1.3290    0     0.000   14.928836   24.831001   34.941036
 232 Q     0.6645    0     0.000   15.514652   38.229160   28.062433
 233 Q     0.6645    0     0.000   16.176056   41.120441   28.686043
 234 Q    -1.3290    0     0.000   16.497309   39.570865   28.421481
 235 Q     0.6645    0     0.000    9.845473   18.330343   13.776104
 236 Q     0.6645    0     0.000   12.812343   18.046885   13.719412
 237 Q    -1.3290    0     0.000   11.376151   18.840570   13.700514
 238 Q     0.6645    0     0.000    5.820356   28.950604   32.711159
 239 Q     0.6645    0     0.000    7.974644   27.816769   31.841885
 240 Q    -1.3290    0     0.000    6.632939   27.684488   32.427700
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 482 Q     0.6645    0     0.000   34.506399   25.983734   27.760077
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 485 Q     0.6645    0     0.000   27.986844    7.502213   35.696927
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 488 Q     0.6645    0     0.000   30.745844    5.310130   19.879919
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 491 Q     0.6645    0     0.000   10.979309    3.873939   32.711159
 492 Q    -1.3290    0     0.000   12.283220    4.592035   33.183591
 493 Q     0.6645    0     0.000   12.491090   30.991509   24.131803
 494 Q     0.6645    0     0.000   15.023323   32.522187   23.375912
 495 Q    -1.3290    0     0.000   13.795001   31.993063   24.358570
 496 Q     0.6645    0     0.000   10.620261    9.127377   37.265399
 497 Q     0.6645    0     0.000   13.265877    9.769884   35.753618
 498 Q    -1.3290    0     0.000   12.321014    9.240761   36.944146
 499 Q     0.6645    0     0.000   18.651597   21.164933   -0.018897
 500 Q     0.6645    0     0.000   20.220070   22.431049    2.135391
 501 Q    -1.3290    0     0.000   19.029542   22.336563    1.077144
 502 Q     0.6645    0     0.000   14.607583   12.604473   32.238728
 503 Q     0.6645    0     0.000   11.980864   12.944624   32.862337
 504 Q    -1.3290    0     0.000   13.246980   12.094247   32.730057
 505 Q     0.6645    0     0.000    5.064466   29.215166   15.628035
 506 Q     0.6645    0     0.000    4.573137   29.252961   12.850138
 507 Q    -1.3290    0     0.000    4.894391   28.534865   14.229638
 508 Q     0.6645    0     0.000   20.843679    5.083363   30.915920
 509 Q     0.6645    0     0.000   22.487741    6.425069   28.988399
 510 Q    -1.3290    0     0.000   21.221624    6.217199   29.876570
 511 Q     0.6645    0     0.000   16.761871   12.339912    4.875493
 512 Q     0.6645    0     0.000   15.835905   14.229638    6.878603
 513 Q    -1.3290    0     0.000   16.913049   13.435953    6.028226
 514 Q     0.6645    0     0.000    0.151178   13.795001   26.267193
 515 Q     0.6645    0     0.000    2.815692   12.642268   25.964837
 516 Q    -1.3290    0     0.000    1.266117   12.623371   26.172707
 517 Q     0.6645    0     0.000   18.746083   10.865925   16.761871
 518 Q     0.6645    0     0.000   18.594905    9.656501   14.324124
 519 Q    -1.3290    0     0.000   19.369693   10.034446   15.609138
 520 Q     0.6645    0     0.000    0.888171   14.569788   20.446837
 521 Q     0.6645    0     0.000    0.113384   11.810788   20.994857
 522 Q    -1.3290    0     0.000    1.020452   13.001316   20.352350
 523 Q     0.6645    0     0.000    9.921062   21.864131   28.591556
 524 Q     0.6645    0     0.000    7.558905   20.087789   28.969502
 525 Q    -1.3290    0     0.000    8.919507   20.579118   28.308097
 526 Q     0.6645    0     0.000   39.344098   24.963282   17.725631
 527 Q     0.6645    0     0.000   36.944146   23.394810   18.349241
 528 Q    -1.3290    0     0.000   37.907906   24.358570   17.461069
 529 Q     0.6645    0     0.000   32.559981   18.160268   16.100467
 530 Q     0.6645    0     0.000   31.709605   21.127138   15.552446
 531 Q    -1.3290    0     0.000   32.011961   19.690946   16.421720
 532 Q     0.6645    0     0.000   32.389906   20.730296   30.519077
 533 Q     0.6645    0     0.000   30.084440   20.654707   28.742734
 534 Q    -1.3290    0     0.000   30.802536   20.654707   30.122235
 535 Q     0.6645    0     0.000   24.094008   28.780529   27.854563
 536 Q     0.6645    0     0.000   23.262529   31.690707   27.419926
 537 Q    -1.3290    0     0.000   24.188495   30.367899   27.967947
 538 Q     0.6645    0     0.000   31.634015    9.996651   21.977515
 539 Q     0.6645    0     0.000   30.254515   10.110035   24.698721
 540 Q    -1.3290    0     0.000   31.445043    9.845473   23.583782
 541 Q     0.6645    0     0.000   19.313001    1.908623   23.224734
 542 Q     0.6645    0     0.000   16.856357    3.477096   23.621577
 543 Q    -1.3290    0     0.000   18.027987    2.796795   22.808994
 544 Q     0.6645    0     0.000   29.177372   40.572420   19.388590
 545 Q     0.6645    0     0.000   31.501735   42.084201   20.427940
 546 Q    -1.3290    0     0.000   30.670255   40.780290   19.936611
 547 Q     0.6645    0     0.000   21.523981   28.345892    4.951082
 548 Q     0.6645    0     0.000   21.845234   28.459276    1.965315
 549 Q    -1.3290    0     0.000   21.051549   28.497070    3.382610
 550 Q     0.6645    0     0.000   28.723837   34.071762   15.155604
 551 Q     0.6645    0     0.000   31.634015   33.844995   15.741419
 552 Q    -1.3290    0     0.000   30.178926   33.296974   15.382371
 553 Q     0.6645    0     0.000   11.716302   34.581988   12.207631
 554 Q     0.6645    0     0.000   10.242316   36.547303   13.700514
 555 Q    -1.3290    0     0.000   11.489535   35.980386   12.887932
 556 Q     0.6645    0     0.000   29.063988   25.322330    8.484870
 557 Q     0.6645    0     0.000   26.909700   25.927043   10.299007
 558 Q    -1.3290    0     0.000   27.571104   25.190049    9.070685
 559 Q     0.6645    0     0.000   13.152494   24.131803    8.352590
 560 Q     0.6645    0     0.000   15.098912   25.492406    6.784117
 561 Q    -1.3290    0     0.000   14.456405   24.245186    7.426624
 562 Q     0.6645    0     0.000   16.837460    2.324363    8.258103
 563 Q     0.6645    0     0.000   15.571343    4.629829    6.878603
 564 Q    -1.3290    0     0.000   16.289439    3.836144    8.125822
 565 Q     0.6645    0     0.000    8.465973    5.612487   18.009090
 566 Q     0.6645    0     0.000    6.670733    7.426624   16.818563
 567 Q    -1.3290    0     0.000    7.388829    6.708528   18.065782
 568 Q     0.6645    0     0.000   34.393016   28.459276   31.180481
 569 Q     0.6645    0     0.000   32.427700   30.292310   30.311207
 570 Q    -1.3290    0     0.000   33.674920   29.290755   30.065543
 571 Q     0.6645    0     0.000   17.725631   28.119125   39.060639
 572 Q     0.6645    0     0.000   18.349241   25.511303   40.099989
 573 Q    -1.3290    0     0.000   18.160268   26.607344   38.966153
 574 Q     0.6645    0     0.000    8.843918   32.692262   22.790097
 575 Q     0.6645    0     0.000    7.483315   30.632461   24.301878
 576 Q    -1.3290    0     0.000    7.955747   31.407248   22.997967
 577 Q     0.6645    0     0.000   20.805885   34.978831   28.024639
 578 Q     0.6645    0     0.000   21.826337   36.226050   25.775864
 579 Q    -1.3290    0     0.000   21.202727   35.073317   26.512858
 580 Q     0.6645    0     0.000    9.694295   27.268748    8.352590
 581 Q     0.6645    0     0.000    9.051788   25.341227    6.254994
 582 Q    -1.3290    0     0.000    9.032891   26.720728    7.010884
 583 Q     0.6645    0     0.000   25.303433   11.716302   20.427940
 584 Q     0.6645    0     0.000   25.851454   12.547782   17.725631
 585 Q    -1.3290    0     0.000   25.908145   11.470638   18.991748
 586 Q     0.6645    0     0.000   28.875015   23.073556   31.709605
 587 Q     0.6645    0     0.000   28.629351   26.021529   31.463940
 588 Q    -1.3290    0     0.000   28.251406   24.623132   32.030858
 589 Q     0.6645    0     0.000   25.945940    0.302356   30.405693
 590 Q     0.6645    0     0.000   23.489296    1.776343   30.878125
 591 Q    -1.3290    0     0.000   24.396364    0.623610   30.292310
 592 Q     0.6645    0     0.000    1.738548   18.746083   19.294104
 593 Q     0.6645    0     0.000    1.152733   19.086234   21.788542
 594 Q    -1.3290    0     0.000    2.097596   18.651597   20.749193
 595 Q     0.6645    0     0.000   23.508193    7.180959   24.188495
 596 Q     0.6645    0     0.000   25.227844    4.799904   24.679823
 597 Q    -1.3290    0     0.000   24.604234    6.254994   24.944385
 598 Q     0.6645    0     0.000   23.054659    2.759000   13.776104
 599 Q     0.6645    0     0.000   21.958618    3.666069   16.232747
 600 Q    -1.3290    0     0.000   22.563330    2.645617   15.268987
 601 Q     0.6645    0     0.000   21.013755    9.221864   32.163139
 602 Q     0.6645    0     0.000   19.728741   11.943069   32.314317
 603 Q    -1.3290    0     0.000   20.805885   10.771439   32.597776
 604 Q     0.6645    0     0.000   13.851693   18.689391   40.836982
 605 Q     0.6645    0     0.000   13.246980   18.349241   37.964598
 606 Q    -1.3290    0     0.000   13.039110   18.878364   39.438584
 607 Q     0.6645    0     0.000   10.469083   24.642029   12.283220
 608 Q     0.6645    0     0.000   13.303672   25.379022   12.377706
 609 Q    -1.3290    0     0.000   11.791891   25.435714   11.810788
 610 Q     0.6645    0     0.000   25.322330   19.124028   27.571104
 611 Q     0.6645    0     0.000   24.264084   17.876809   30.065543
 612 Q    -1.3290    0     0.000   24.679823   19.086234   29.063988
 613 Q     0.6645    0     0.000   11.300562    2.985767   18.160268
 614 Q     0.6645    0     0.000   13.246980    4.667624   16.913049
 615 Q    -1.3290    0     0.000   11.886377    3.817247   16.950843
 616 Q     0.6645    0     0.000   19.842124   21.977515    6.632939
 617 Q     0.6645    0     0.000   17.366583   21.958618    8.182514
 618 Q    -1.3290    0     0.000   18.840570   21.486186    7.785672
 619 Q     0.6645    0     0.000   35.375673   13.927282   15.401268
 620 Q     0.6645    0     0.000   34.808755   15.892597   13.284775
 621 Q    -1.3290    0     0.000   34.525296   14.985528   14.588686
 622 Q     0.6645    0     0.000   15.023323   30.349002    3.703863
 623 Q     0.6645    0     0.000   17.290994   28.402584    3.798350
 624 Q    -1.3290    0     0.000   15.798110   28.950604    4.044014
 625 Q     0.6645    0     0.000   16.213850   32.881235   15.401268
 626 Q     0.6645    0     0.000   17.272097   30.103337   14.815453
 627 Q    -1.3290    0     0.000   17.290994   31.728502   15.212295
 628 Q     0.6645    0     0.000    9.278555    9.675398   13.908384
 629 Q     0.6645    0     0.000   11.508432   10.185624   15.722521
 630 Q    -1.3290    0     0.000   10.809233    9.750987   14.305227
 631 Q     0.6645    0     0.000    8.409281   20.957063    5.253439
 632 Q     0.6645    0     0.000    7.974644   22.601125    3.004665
 633 Q    -1.3290    0     0.000    8.692740   22.223179    4.327473
 634 Q     0.6645    0     0.000   28.497070   10.393494   28.270303
 635 Q     0.6645    0     0.000   26.966392    9.032891   26.021529
 636 Q    -1.3290    0     0.000   27.741180   10.261213   26.777419

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.094988584415     0.00000000     0.00000000
 H      1   2   0     1.088531120364   102.21061409     0.00000000
 C      1   2   3     1.554799022382   111.25916794   245.67940219
 H      4   1   2     1.113238518917   108.99952389   163.51838616
 H      4   1   2     1.096266390984   100.47553307   275.34296701
 C      4   1   2     1.524007873995   115.56948081    34.00009587
 H      7   4   1     1.126055060821   111.35083919   188.93405407
 H      7   4   1     1.046804661816   102.83149661    63.09802526
 C      7   4   1     1.544020725250   107.51044901   299.24548880
 H     10   7   4     1.093617849159   116.68837965    27.98779266
 H     10   7   4     1.094897255454   111.92366189   268.03003566
 O     10   7   4     1.459143584436   110.97318842   151.37172128
 H     13  10   7     0.983310734204   111.12481161   276.64624429
 O      1   2   3     1.439235908390   105.70559195   119.64045308
 H     15   1   2     0.955405673000   109.77418398   169.75104138
 O     12  10   7     3.189184848829   121.51393346    98.74054303
 H     17  12  10     0.980051019080   109.81661998   293.54185330
 H     17  12  10     0.962340895941    53.39682881   203.36075795
 O     13  10   7     2.698017790898   107.97495605    20.60114674
 H     20  13  10     0.988382517045   113.20199877   181.60500694
 H     20  13  10     0.969020123630    10.10226508   136.23849228
 O      9   7   4     2.686168274699   166.55241558   194.32941190
 H     23   9   7     0.969432823872   148.97801383    47.34276306
 H     23   9   7     0.945780101292    68.50982502   326.25903353
 O     23   9   7     2.806670625492    71.62032559   206.33668581
 H     26  23   9     0.993378075055     9.07315336   146.90818245
 H     26  23   9     0.951314879522   107.82671197   186.77726664
 O     16  15   1     3.284356862462    93.79706439   118.99978563
 H     29  16  15     0.974114982946   148.81029867   213.01128589
 H     29  16  15     1.012175874046    41.74361759   230.11282799
 O     19  17  12     2.082714574780   155.04089720   294.73192169
 H     32  19  17     0.924391691871   105.37344436    34.63331928
 H     32  19  17     0.948367017562   115.35751824   281.54588152
 O     24  23   9     1.930233146540   148.78910014   138.94610615
 H     35  24  23     0.965401470892   161.02584546   222.39310991
 H     35  24  23     0.980000000000    98.22445317    22.77983018
 O      8   7   4     2.716928412748   129.07836889   236.12598143
 H     38   8   7     0.927846970141   127.78637874    56.58895770
 H     38   8   7     0.963898334888    69.00959191   311.65996190
 O     28  26  23     1.690384571629   158.95238092    77.54183241
 H     41  28  26     0.953047742771   128.45085585   337.02610411
 H     41  28  26     0.947681381056    97.04583493   223.44790672
 O     17  12  10     2.847261842543    85.74707695    45.52130977
 H     44  17  12     1.009009415219     9.82248911   356.34656636
 H     44  17  12     0.987218314255   112.58225345   284.01022524
 O     18  17  12     1.912511437874   155.98407570   306.48810964
 H     47  18  17     0.952575456329    86.22012638   271.67522657
 H     47  18  17     0.963068014213   129.56942079   163.48554303
 O     29  16  15     2.773842100769    94.43259655   354.89594815
 H     50  29  16     0.951367436903   103.73570545   189.73003613
 H     50  29  16     0.994082491547     1.48641651    77.23889794
 O     21  20  13     2.310389577539   127.65080819   350.67514119
 H     53  21  20     0.971287804927    81.52819464   168.49884465
 H     53  21  20     0.997496867163   105.34837201   269.57414661
 O     29  16  15     2.934433505807    59.66556219   118.21146520
 H     56  29  16     1.018920997919    95.01939342   136.84486525
 H     56  29  16     0.971596624119    13.73134226   270.45372910
 O     33  32  19     1.960051019744   170.25288477   208.81365597
 H     59  33  32     0.968400743494    91.86882140   308.19957784
 H     59  33  32     0.984936546179   116.04667271   203.62275431
 O     54  53  21     2.122781194565   140.71631903    17.47050580
 H     62  54  53     0.977189848494   122.81321166   347.29890308
 H     62  54  53     0.970360757657    78.03610420    80.37839150
 O      8   7   4     2.577343593703   150.71023605   334.00164468
 H     65   8   7     0.987572782128    88.16059289   147.75999558
 H     65   8   7     0.962340895941    54.82869884   253.51042214
 O     49  47  18     1.922004162326   155.82619707   337.09080346
 H     68  49  47     1.003045362882    92.84239073   206.75478215
 H     68  49  47     0.946995248140   155.37529644   337.31037541
 O     17  12  10     2.759818834634   128.46833497   122.04126959
 H     71  17  12     0.964416922290   104.51522207    60.05327370
 H     71  17  12     0.977445650663    20.09228663   154.26279082
 O     65   8   7     2.782588722754    98.18474399    35.85018864
 H     74  65   8     0.998849337988   115.02685046    38.29321790
 H     74  65   8     0.966022774059    26.53928850   340.73896904
 O     31  29  16     1.775922295597   155.68536158   282.02098798
 H     77  31  29     1.009158064923   128.31794729    21.90946463
 H     77  31  29     0.997246208316   127.71088441   192.86077179
 O     42  41  28     2.724444897589   101.40399709    18.55085124
 H     80  42  41     0.982089608946    88.67436829   322.69662641
 H     80  42  41     0.965297881485   118.63196179   221.05991691
 O     14  13  10     1.862149295841   153.96033634    68.68422313
 H     83  14  13     0.953991614219    95.99052456   233.42636932
 H     83  14  13     0.979387563736   137.67601475   346.80754809
 O     50  29  16     2.706307447427   128.54452296   347.99278979
 H     86  50  29     0.920108689232    98.47767158    41.14167976
 H     86  50  29     0.925796953981     6.51725552   271.94893014
 O     77  31  29     2.919058067254    83.91973048   296.43312965
 H     89  77  31     0.984885780180    16.89866173    84.84035242
 H     89  77  31     0.991463564636   120.80867579    54.28308147
 O     84  83  14     2.082042266622   123.69444481   311.75072633
 H     92  84  83     0.956922149394   114.00432184   352.38160474
 H     92  84  83     0.997747463039   105.59022870   241.48242295
 O     46  44  17     1.797609523784   176.64969334    50.22259094
 H     95  46  44     0.959270556204   113.77200273   314.95463960
 H     95  46  44     0.957287835502   100.50012495   200.48579732
 O     79  77  31     1.983859874084   173.03572014   245.87132861
 H     98  79  77     1.002895807150   117.29250344    92.97269084
 H     98  79  77     0.956085770211   128.52515001   242.53304690
 O     30  29  16     2.229551524410   174.74178340   139.69977934
 H    101  30  29     0.978876907481   119.09081212   272.66833964
 H    101  30  29     0.962964173788    99.49043200   153.35435185
 Q     94  92  84     3.706561749115   131.43156993    43.97472941
 Q    104  94  92     1.533003587732   106.05540433   171.51243078
 Q    104  94  92     0.846522297403   103.50228129   197.72799603
 Q     48  47  18     3.246367200426   143.75761066   299.79571391
 Q    107  48  47     1.421442928858   139.35466985   249.34909852
 Q    108 107  48     0.798185442112    27.94296948   294.45550434
 Q     57  56  29     5.654325777668    96.20282193   107.92201644
 Q    110  57  56     1.550516043129    37.35188283   248.68371808
 Q    111 110  57     0.845990543682    24.91965292   261.01431415
 Q     72  71  17     2.320107756118   121.74004565   245.90868465
 Q    113  72  71     1.590345874330    65.90760428   161.01374794
 Q    113  72  71     0.833606621855    59.78180908   136.12141387
 Q     43  41  28     3.202327278715   127.55092876   315.30263207
 Q    116  43  41     1.634778272427    72.88086541   233.97766154
 Q    116  43  41     0.860058137570    90.57417656   246.08674680
 Q     44  17  12     1.938349813630    83.44114240   181.11039202
 Q    119  44  17     1.496061496062   141.51022181   212.31972835
 Q    120 119  44     0.816394512475    26.62082860   191.96904374
 Q     66  65   8     2.942532922501   106.19099682   149.42350674
 Q    122  66  65     1.517267280343   124.68891106    42.15944714
 Q    122  66  65     0.843030248568   118.90655181    72.15225370
 Q     41  28  26     4.742414996602   116.48764533   116.63268137
 Q    125  41  28     1.571177902085   101.32094127   229.91896259
 Q    126 125  41     0.840773453434    22.38060061   337.69170244
 Q    127 126 125     3.344398301638   105.36170061   217.69590676
 Q    128 127 126     1.487077671139    18.69772486   208.90755437
 Q    128 127 126     0.817863069224    43.35640255   221.47903246
 Q    110  57  56     4.307272919145    90.45334169   321.76826059
 Q    131 110  57     1.626068879230   104.00841261   142.05382749
 Q    131 110  57     0.879204185613   126.40073436   139.03724408
 Q     60  59  33     6.386391782533   129.31917161    77.12880830
 Q    134  60  59     1.592513736204    83.08094239   183.30876686
 Q    135 134  60     0.852936105462    23.91483660   322.64489385
 Q    105 104  94     5.042320894191   127.09038176    57.80635728
 Q    137 105 104     1.547934107125    42.45089340    26.44254253
 Q    137 105 104     0.845813218152    66.25233247    28.02806566
 Q    137 105 104     4.425618600829    67.31542744   258.42567232
 Q    140 137 105     1.666313295872    89.55635822   227.54697246
 Q    141 140 137     0.883345911860    21.70200756   109.59420509
 Q    111 110  57     1.988793604173    88.18624339   329.59973255
 Q    143 111 110     1.504327092091   127.59202568   171.40649936
 Q    143 111 110     0.838391316749   151.29696880   149.61308551
 Q    115 113  72     3.619198806366   101.03156616   193.45144785
 Q    146 115 113     1.480168909280    41.98154813   335.97321621
 Q    147 146 115     0.825166649835    26.39048433    61.13421012
 Q     64  62  54     2.391359446006   170.16804108   279.90407363
 Q    149  64  62     1.483307115873    64.66050565   182.24105316
 Q    150 149  64     0.819634064690    27.57138989    44.39206604
 Q     69  68  49     4.544997249724   161.49388894   196.34124410
 Q    152  69  68     1.525024589966   139.66637883    84.49395073
 Q    153 152  69     0.844097150807    26.06993374   306.38196361
 Q     71  17  12     3.135984693840   152.16557137   221.75203446
 Q    155  71  17     1.614496825639    33.60636611   278.85576436
 Q    156 155  71     0.874757109145    24.99728887   211.52881134
 Q    122  66  65     3.864272247138    83.88075308   237.51471884
 Q    158 122  66     1.512249979335   161.69060396   322.68668963
 Q    158 122  66     0.818046453449   140.65342923   286.93327752
 Q     72  71  17     3.002815345638   109.96466024    94.27497712
 Q    161  72  71     1.534698667491   123.38444422    15.43979434
 Q    161  72  71     0.839583229942   126.85660262    44.74119608
 Q     93  92  84     4.363542139134    95.32067308   165.40899882
 Q    164  93  92     1.463625635195   166.23620662   155.35018632
 Q    165 164  93     0.810185164021    27.58613588   333.50783206
 Q    152  69  68     4.226807305757   108.31050833   198.82693992
 Q    167 152  69     1.592136928785    32.79723513    95.98026936
 Q    168 167 152     0.854985379992    22.18271022   190.77076701
 Q     63  62  54     4.466329589271   106.53736375   172.98546672
 Q    170  63  62     1.565790535161    72.87962333   228.60595147
 Q    171 170  63     0.844037913840    22.92519613   343.63249604
 Q     63  62  54     3.023921295272    83.96638449   234.37979321
 Q    173  63  62     1.533949151700    91.75427384    59.13037380
 Q    174 173  63     0.839642781187    24.12204366   253.91038070
 Q    149  64  62     5.293288202998   139.33901329   144.22538507
 Q    176 149  64     1.552449677123    31.08824353   252.50408518
 Q    177 176 149     0.837257427557    24.39003643    11.98268775
 Q    103 101  30     1.925538885611   141.21144670   292.24415856
 Q    179 103 101     1.604649494438    90.43762929   187.63050557
 Q    179 103 101     0.864002314812    72.89949857   172.49345232
 Q    114 113  72     4.228829625322   109.33241799   107.03657439
 Q    182 114 113     1.548999677211    54.93897483   105.24988396
 Q    183 182 114     0.849117188614    26.08610754   324.18892838
 Q    101  30  29     2.151697004692   113.20305181    51.61392357
 Q    185 101  30     1.553898323572   141.33335609   113.17451923
 Q    185 101  30     0.846167832052   164.02672764    90.76911867
 Q    186 185 101     2.557576978314   103.55987756   292.32452403
 Q    188 186 185     1.486909546677   134.11517541    61.65175373
 Q    189 188 186     0.819756061277    26.12228023   350.08203110
 Q     42  41  28     2.576683915423   119.17492321   109.44477255
 Q    191  42  41     1.571018777736    59.75305639    92.81993970
 Q    192 191  42     0.868562030024    25.32408926   133.41844284
 Q    133 131 110     2.164139551877   100.61813618   210.21095576
 Q    194 133 131     1.532220610748   153.81745143   349.19106088
 Q    194 133 131     0.820792300159   163.40258670   278.12413335
 Q     65   8   7     1.922862449579   143.72184621   306.67531875
 Q    197  65   8     1.604088526235   142.20039445    55.57556399
 Q    198 197  65     0.857263086806    22.42919508   238.73391137
 Q    167 152  69     2.516863126990    75.23513353   277.87112555
 Q    200 167 152     1.486640507991   131.74774424    32.22706347
 Q    200 167 152     0.828190799273   139.43136430   354.09924279
 Q    102 101  30     2.582614953879   158.45345712    95.26549970
 Q    203 102 101     1.581644713581    65.88063436   237.20870972
 Q    203 102 101     0.853287759200    42.99215344   243.03275008
 Q    121 120 119     2.046362626711   130.63574160   220.80129798
 Q    206 121 120     1.610124218810   132.14718699   241.17789429
 Q    206 121 120     0.863770802933   155.10921109   245.21717252
 Q    198 197  65     3.904049180018   137.89754975   176.14199809
 Q    209 198 197     1.523876635427   138.95912447   214.94469157
 Q    210 209 198     0.836540495135    24.40276651   319.45099134
 Q    196 194 133     3.554194704852    99.63571574   238.91254027
 Q    212 196 194     1.685882558187     9.55654086   215.01202167
 Q    213 212 196     0.886622805933    20.25597096   159.07577410
 Q     55  53  21     2.619675552430   139.24977107   125.47127637
 Q    215  55  53     1.530653455228    59.35786047   132.84637392
 Q    215  55  53     0.850294066779    41.38709831   158.84365622
 Q     89  77  31     3.424456161203   139.29602608   189.11045224
 Q    218  89  77     1.561185447024   132.21504603   279.43962343
 Q    218  89  77     0.839166252896   111.48692465   262.19354289
 Q    116  43  41     3.428964858379   164.68844637    97.61037135
 Q    221 116  43     1.456674294412   111.83039978   309.28111541
 Q    222 221 116     0.812526922631    26.43839179   323.56239258
 Q     39  38   8     2.479415253643   105.26011892   210.85535860
 Q    224  39  38     1.573721703479   116.49961394   291.63862917
 Q    224  39  38     0.859185660960   104.96223126   268.45542461
 Q    155  71  17     2.233696487887    71.74019617    93.07760790
 Q    227 155  71     1.504991694329    79.68576811   151.24616200
 Q    227 155  71     0.828975271043    64.52634032   174.49593953
 Q     37  35  24     2.752253622034   126.44819338    88.41088331
 Q    230  37  35     1.650363596302    60.74168342   127.25004387
 Q    231 230  37     0.887299273075    22.10804948    79.65402820
 Q    125  41  28     2.241294268944   100.47693000    33.80585615
 Q    233 125  41     1.603839144054    84.83832609   176.58815606
 Q    234 233 125     0.849058301885    24.28016636    30.35999800
 Q    122  66  65     2.654693955996    58.59552653   186.81294979
 Q    236 122  66     1.577434626221   125.37983639   339.81481307
 Q    236 122  66     0.854751425854   102.00327501   334.15566092
 Q    221 116  43     2.574198904514    64.70802992   111.65045719
 Q    239 221 116     1.367918126205    70.91429489   333.61359636
 Q    240 239 221     0.777881739084    31.21815886   272.43367390
 Q     83  14  13     2.551117402238   100.16260208    95.32607058
 Q    242  83  14     1.444749113168   102.71924143   173.45007435
 Q    242  83  14     0.808022276921   127.86609533   162.95262456
 Q    233 125  41     2.276620302115   117.98964414     1.44664283
 Q    245 233 125     1.448205786482    68.80711121   106.66116851
 Q    245 233 125     0.799874990233    47.65589732   127.13903798
 Q    105 104  94     2.423819300195   144.38522833    36.06613269
 Q    248 105 104     1.464615990627   137.38048607   296.32893550
 Q    249 248 105     0.793032155716    27.15097116    36.06668384
 Q     69  68  49     2.550058822851    81.12090508   285.23437366
 Q    251  69  68     1.648362824138    83.40726374   199.78224629
 Q    251  69  68     0.874242529279    87.75320604   178.98253168
 Q    100  98  79     2.963258341758   145.31278261   332.71970265
 Q    254 100  98     1.355027674994    56.80390510    46.32380484
 Q    255 254 100     0.766681159283    30.16410423    30.44697214
 Q    111 110  57     2.057425575811   131.35375560    70.50012175
 Q    257 111 110     1.511125408429   107.74164756   251.95232302
 Q    258 257 111     0.804363102088    26.93895233   325.73124904
 Q    212 196 194     3.135299028801   126.07208234   274.22344390
 Q    260 212 196     1.597404144229   110.31010509    15.97706253
 Q    260 212 196     0.867698104181   115.37400625    41.34553092
 Q    110  57  56     2.677330760291    77.97164099    45.26540823
 Q    263 110  57     1.549290160041    52.04977458   256.85282309
 Q    264 263 110     0.841011296000    24.41000056    92.75404351
 Q    195 194 133     2.821364917908    87.24478811   335.24610469
 Q    266 195 194     1.468128059809    80.16250458   250.09798095
 Q    266 195 194     0.816700679564    89.99751343   274.69476160
 Q    120 119  44     1.897498353095    87.73080597   355.29831992
 Q    269 120 119     1.467719319216   114.11130787    68.94797254
 Q    269 120 119     0.804549563420   128.24864721    95.54723613
 Q    222 221 116     3.348133808557   127.82626430   197.57933201
 Q    272 222 221     1.608912676313    72.62105816   147.32502509
 Q    272 222 221     0.854341851954    95.11452425   140.09489235
 Q    164  93  92     2.785839191339    69.86572036   222.18260879
 Q    275 164  93     1.599593698412    46.73269556   256.95705395
 Q    276 275 164     0.843148859929    21.77078249   162.34904869
 Q    173  63  62     2.963815108943    85.88900574   308.26824543
 Q    278 173  63     1.520822146078    66.08122372     0.58433103
 Q    278 173  63     0.825227241431    91.98223423     0.00000000
 Q    120 119  44     3.708234081069   143.91362489   238.88549694
 Q    281 120 119     1.491643389018    85.99842550   356.14877091
 Q    281 120 119     0.811972905952    90.99526214    22.62192573
 Q    267 266 195     2.250044444005   109.06849897   327.08617719
 Q    284 267 266     1.470986063836    94.66528341   232.06592464
 Q    284 267 266     0.814555093287    76.40208984   212.46810119
 Q    124 122  66     1.784684846128   101.32681813   131.99507981
 Q    287 124 122     1.587041272305   147.21141459   278.23916928
 Q    288 287 124     0.856387762640    23.37251018   157.81604900
 Q     36  35  24     3.457658167026   108.07387707   111.25968573
 Q    290  36  35     1.400142849855   109.87419075   223.85396768
 Q    291 290  36     0.773175271203    28.18433685   319.89360375
 Q    159 158 122     1.879361593733    93.38884125     8.61727893
 Q    293 159 158     1.541752249877   102.84585330   157.87267801
 Q    294 293 159     0.822253002427    24.35435527   153.95156611
 Q    167 152  69     2.304907807267   116.43930777    15.52661932
 Q    296 167 152     1.591131672741   113.18899948    53.21614186
 Q    296 167 152     0.836540495135   134.47678641    44.43755113
 Q    277 276 275     2.149813945438   114.91480947   250.80863903
 Q    299 277 276     1.552063143045   167.23654515   354.20032544
 Q    300 299 277     0.851410594249    25.61206727    96.12161928
 Q    218  89  77     2.083770620774    76.63715960    57.95268892
 Q    302 218  89     1.581075583266    72.37970136   359.48612126
 Q    303 302 218     0.859476584905    23.37178785   300.31189347
 Q    166 165 164     2.827613835021   109.02007561   180.37173677
 Q    305 166 165     1.506286825276   157.03748907    81.56783620
 Q    306 305 166     0.820792300159    25.74754992   120.17614202
 Q    289 288 287     2.371687163182    83.43824993   255.69724072
 Q    308 289 288     1.463557310118   165.11360947    82.96481464
 Q    308 289 288     0.790063288604   141.40491402    47.11131216
 Q    199 198 197     2.511812094883   125.32962673   187.88505826
 Q    311 199 198     1.586001261034   135.67669919   180.29002358
 Q    311 199 198     0.850705589496   139.89610048   147.41275031
 Q    230  37  35     2.269118771682   128.33463497    20.33930734
 Q    314 230  37     1.496963593412    80.83729190   229.00093182
 Q    314 230  37     0.824378553821    65.29553344   250.23480167
 Q    228 227 155     2.581511185333    93.77658553   233.65443722
 Q    317 228 227     1.527677976538    98.74806404   211.98321750
 Q    317 228 227     0.831745153277    93.78661165   237.98896134
 Q     91  89  77     2.322606294661    82.22569133   219.86707955
 Q    320  91  89     1.495125412800   151.62232036    46.82057001
 Q    320  91  89     0.817373843477   167.30116811   335.06660002
 Q    219 218  89     2.227420032235    98.00727554    65.63557941
 Q    323 219 218     1.524368721799    85.04115069   353.37980324
 Q    324 323 219     0.838450952650    25.11216028   185.23609488
 Q    261 260 212     2.039264573320    78.56365746   207.52439235
 Q    326 261 260     1.507945622362   145.82136851   189.63513708
 Q    327 326 261     0.821401241781    24.36623455   235.24388619
 Q     36  35  24     2.534758371127   177.22987307    16.47400913
 Q    329  36  35     1.588300979034    67.82108121   103.96685609
 Q    329  36  35     0.852408352845    50.22941888   123.37667441
 Q    261 260 212     2.490060240235   115.18100035    84.65010784
 Q    332 261 260     1.554702543897    79.67589416   149.16128888
 Q    333 332 261     0.835703296631    25.28424591   114.02406274
 Q    252 251  69     2.411825035113   133.68512349   109.94780783
 Q    335 252 251     1.558813651467    73.97117974   203.67784133
 Q    335 252 251     0.836540495135    52.72982893   197.70213301
 Q    275 164  93     2.589633178657   162.05640746   310.93581971
 Q    338 275 164     1.660933472479   100.15833761   330.98662376
 Q    338 275 164     0.892916569451   122.18583240   336.09977200
 Q    216 215  55     4.245503503708   117.86715645   273.11112557
 Q    341 216 215     1.617343500930    76.55781468    18.33409154
 Q    341 216 215     0.869655104050    82.93521536   355.71473252
 Q    290  36  35     2.447263778182   147.40169628   343.31899332
 Q    344 290  36     1.594020075156   122.22701624   160.03506031
 Q    345 344 290     0.857029754443    23.47016612   336.12185846
 Q    271 269 120     2.205198403772    81.05704072   177.67295368
 Q    347 271 269     1.523778199083   145.43514231   272.61633780
 Q    348 347 271     0.830963296422    24.59762758   239.51204747
 Q    329  36  35     2.102450950676   148.27245192   311.18511293
 Q    350 329  36     1.451654228802    92.41680114   347.13514154
 Q    350 329  36     0.788796551717    90.52514765    13.51607496
 Q    220 218  89     2.196679312053   113.61712814    21.81316884
 Q    353 220 218     1.481114445274   149.01633088   153.25160255
 Q    353 220 218     0.812711510931   174.68819673   179.91297956
 Q    285 284 267     2.180573319107   135.49191878    39.90978915
 Q    356 285 284     1.552095357895   145.42176221   326.59687786
 Q    357 356 285     0.852173691216    25.00331798    78.80926339
 Q    288 287 124     2.491465432231   146.69917718    20.40970383
 Q    359 288 287     1.529019293534    84.35378351   215.25660407
 Q    360 359 288     0.828311535595    23.76638784    26.60501529
 Q    335 252 251     3.375811013668   131.61507804   315.44660361
 Q    362 335 252     1.524893438900    79.45135840    16.91696493
 Q    363 362 335     0.834445923952    24.97050147   111.11812663
 Q    245 233 125     2.165779305470   103.72072032   209.15023703
 Q    365 245 233     1.639176622576   141.70701794   144.46754878
 Q    365 245 233     0.858487041253   142.84166818   181.49884106
 Q    121 120 119     2.221418465756    97.11725822   159.54614815
 Q    368 121 120     1.525319638633   140.52254684   229.04783948
 Q    368 121 120     0.836420946653   155.01773883   270.69867112
 Q    237 236 122     2.889446313742    93.93644249   268.08764881
 Q    371 237 236     1.459520469195   161.43689467   136.11128764
 Q    372 371 237     0.816088230524    27.49128599   146.25693718
 Q    290  36  35     2.493351158582    89.05224418    60.69021313
 Q    374 290  36     1.493351934408    69.77213768   233.58495223
 Q    375 374 290     0.806783738061    25.44976272    47.13005506
 Q    370 368 121     1.816975508916   108.03050436   165.67736431
 Q    377 370 368     1.632972749313   154.94613704   174.66880443
 Q    377 370 368     0.876527238596   176.70772408   149.36557334
 Q    302 218  89     2.538897398478   121.69239906   121.18260542
 Q    380 302 218     1.433980474065    76.07414451   155.25043598
 Q    381 380 302     0.809629544915    29.55775888   329.37416517
 Q    379 377 378     2.121650301063   111.59352386   226.48520709
 Q    383 379 377     1.530816775450   131.14539955   210.67146071
 Q    383 379 377     0.824317899842   153.12336374   200.48131516
 Q    355 353 354     2.146858169512   109.29743590   235.99931222
 Q    386 355 353     1.629171568620   142.37550791    41.72774271
 Q    387 386 355     0.868274150254    22.80394105   187.59213293
 Q    198 197  65     2.543324595878    82.04094128   112.90523802
 Q    389 198 197     1.532383763944    66.44651695   137.50356351
 Q    389 198 197     0.825166649835    75.79207032   162.01767036
 Q     71  17  12     1.786169084941    97.75530118   320.96292504
 Q    392  71  17     1.440173600647   156.80125353    60.40454701
 Q    392  71  17     0.803679040414   170.16264571   178.18688448
 Q    145 143 111     2.012958022414   110.02134979   241.16720909
 Q    395 145 143     1.495359488551   148.67059137   254.84142440
 Q    396 395 145     0.817679643870    25.08470981   138.31139645
 Q    189 188 186     2.777768888875   148.42965936    75.76492677
 Q    398 189 188     1.492715646063    65.46494679   115.81018336
 Q    398 189 188     0.805232885568    49.08956376   137.06773834
 Q    342 341 216     2.053484842895   133.52006229    76.60462285
 Q    401 342 341     1.457875166124    90.99908699   300.27711386
 Q    401 342 341     0.818596359630    80.98490026   274.59397880
 Q    223 222 221     1.917002869064   100.92104691   108.48299919
 Q    404 223 222     1.600593639872   133.78364132    94.23689991
 Q    404 223 222     0.857263086806   156.94336985   106.50016309
 Q     38   8   7     2.062959039826   112.70920378   202.57340647
 Q    407  38   8     1.503861695769   122.14331481   172.29387065
 Q    408 407  38     0.821827232452    25.14429040   186.97325086
 Q    199 198 197     1.851350858157   103.05489152   120.94406255
 Q    410 199 198     1.457463550145   132.90657890   266.47210262
 Q    410 199 198     0.804798111330   159.05361863   253.84397385
 Q    317 228 227     2.436513903100    80.68956860    87.97759676
 Q    413 317 228     1.561985915429    71.03737207   191.26503055
 Q    414 413 317     0.846522297403    23.96171190    22.12445150
 Q     86  50  29     2.526044338487    83.80936514   131.70952194
 Q    416  86  50     1.606300096495   134.04053871   165.38450893
 Q    417 416  86     0.860581198958    22.71847312   199.02338655
 Q    344 290  36     2.098618593266   110.01932742   238.95924326
 Q    419 344 290     1.530000000000   151.28823311   164.30566893
 Q    419 344 290     0.843386032609   176.58355524   161.16093379
 Q    310 308 289     1.976360291040   118.97458554   306.51952260
 Q    422 310 308     1.576610287928   147.73464900   274.05444456
 Q    423 422 310     0.844452485342    24.03904190   164.32185614
 Q    372 371 237     2.228138236286   112.39340746   132.09863281
 Q    425 372 371     1.529215485143   107.96614981   232.18163132
 Q    425 372 371     0.830000000000   122.72592277   208.50909191
 Q    232 231 230     1.906856051201    94.41002238   129.49738773
 Q    428 232 231     1.570509471477   147.97546748    76.57589861
 Q    428 232 231     0.846049643933   165.72761541   121.33430731
 Q    369 368 121     2.137475146054   142.62153025    31.86859425
 Q    431 369 368     1.563905367981    86.37074731   269.78629176
 Q    431 369 368     0.840832920383    80.73372383   293.31938771
 Q    252 251  69     2.671647431829   128.99784006   232.80005423
 Q    434 252 251     1.571432467528   155.26402851   134.20539236
 Q    435 434 252     0.854458893101    24.24430447   100.56110328
 Q    351 350 329     2.266914202170   107.55559238   279.56905989
 Q    437 351 350     1.469489707347    95.96012120   182.38682569
 Q    438 437 351     0.813387976307    27.45982145    41.91313883
 Q    106 104  94     2.082642552144   131.70420707    62.32273130
 Q    440 106 104     1.478681845429   134.16197309    21.72836104
 Q    440 106 104     0.829698740508   153.05637352    55.56743359
 Q    187 185 101     1.910340283824   112.89974579   239.93745547
 Q    443 187 185     1.513307635611   129.69137975   357.49477146
 Q    444 443 187     0.819878039711    24.62377590   182.89508877
 Q    146 115 113     2.337755333648    62.73766098   192.57330912
 Q    446 146 115     1.522629304854   150.41964192   108.64922846
 Q    446 146 115     0.835463942968   158.00843356    52.97242385
 Q    150 149  64     2.668726287951   139.01216680   196.77032175
 Q    449 150 149     1.486236858647    79.13413429   147.76794682
 Q    450 449 150     0.818413098624    25.99497856   326.61309452
 Q    451 450 449     2.114639449173   107.38492479   219.62994612
 Q    452 451 450     1.482362978491   139.89231077    95.05789850
 Q    453 452 451     0.826861536172    26.56582411   170.27395341
 Q    209 198 197     2.249666641972    37.69536282    48.18230373
 Q    455 209 198     1.422989810224    70.77697619   211.68387443
 Q    456 455 209     0.791580697087    27.48225862    51.19720362
 Q    351 350 329     2.893181639649   129.99388708   136.83247441
 Q    458 351 350     1.515981530230   133.69427032    23.23182060
 Q    459 458 351     0.830180703221    25.06706435   207.41349518
 Q    330 329  36     2.323897588105    88.09498927   290.29825967
 Q    461 330 329     1.506154042587   125.40060869   333.41547903
 Q    461 330 329     0.826619622317   123.07683935     4.27539995
 Q    201 200 167     2.656350880437   131.78710545    93.52177252
 Q    464 201 200     1.666373307515    74.02559758   302.39864822
 Q    465 464 201     0.883742043811    20.58701415     5.74383453
 Q    169 168 167     2.045507272048   100.94654506   190.72405436
 Q    467 169 168     1.639908534035   145.58797794    37.15343203
 Q    467 169 168     0.879147314163   166.20094362    23.58733141
 Q    421 419 420     1.997748732949    88.28924475   198.40798797
 Q    470 421 419     1.620462896829   167.14982742   234.16302444
 Q    471 470 421     0.861336171306    22.86376651   110.48120656
 Q    159 158 122     2.025685069304   130.87290550   194.74388715
 Q    473 159 158     1.521840990380    72.48064742   168.63011683
 Q    474 473 159     0.839106667832    26.68237770    64.66264106
 Q    193 192 191     2.042767730311    99.04064054   152.97434969
 Q    476 193 192     1.421759473329   148.46816261   125.37222385
 Q    477 476 193     0.793032155716    27.87247010   187.69606761
 Q    195 194 133     2.581743596874    84.44683852    42.16229114
 Q    479 195 194     1.454097658343    95.78809291   225.90740403
 Q    480 479 195     0.806287789812    29.32320819    35.57287166
 Q    358 357 356     1.954507610627    87.19873250   208.06006827
 Q    482 358 357     1.557754794568   136.30879069   309.29060437
 Q    482 358 357     0.855862138431   159.96922420   286.58249702
 Q    460 459 458     2.301781918428    91.00750563   126.34689400
 Q    485 460 459     1.505124579561   135.21677225   321.13025033
 Q    486 485 460     0.826861536172    26.31079576   157.47987565
 Q    140 137 105     2.064993946722   152.26492355   137.53916639
 Q    488 140 137     1.535773420788   144.69786132   255.68170676
 Q    488 140 137     0.840357066966   162.06432010   211.00146786
 Q    341 216 215     2.495716330034   114.67297543   146.18078141
 Q    491 341 216     1.470272083663    62.50936598    89.00116405
 Q    491 341 216     0.822496200599    43.78667566   113.66152989
 Q    412 410 199     2.286700680019    91.31705823   143.36342608
 Q    494 412 410     1.616075493286   105.62111959   265.72484418
 Q    495 494 412     0.878236870098    23.06910900   218.41152877
 Q    438 437 351     2.495515978711   145.13803932   176.52031202
 Q    497 438 437     1.647907764409    49.64600446   152.58804171
 Q    498 497 438     0.851645466142    22.22132953    50.31355338
 Q    162 161  72     2.618873803756   103.72647686   200.79805350
 Q    500 162 161     1.561217473640    63.27175902   109.78872135
 Q    501 500 162     0.844393273303    24.99679310   199.46907078
 Q    244 242  83     2.174258494292   108.14420909   184.77190617
 Q    503 244 242     1.439930553881   139.10525902   286.17056380
 Q    504 503 244     0.810123447383    27.42728226   178.63557748
 Q    457 456 455     2.027091512488    85.48911055   107.63569749
 Q    506 457 456     1.492950099635   124.15974400    99.55893627
 Q    506 457 456     0.827828484651   148.20703664   116.95402315
 Q    342 341 216     2.555464732686   118.11064944   163.60247056
 Q    509 342 341     1.517036584925    98.51169059   190.52619027
 Q    510 509 342     0.825772365728    24.44843805    48.13323225
 Q    184 183 182     1.989321492369   100.84080667   115.30938915
 Q    512 184 183     1.537432925366   135.24560163   346.90598294
 Q    513 512 184     0.838927887247    24.21606480   162.22121054
 Q    151 150 149     3.663673020344    91.62968008   104.39575692
 Q    515 151 150     1.544603508995    13.93405803   293.98079835
 Q    516 515 151     0.827405583738    23.98053702   150.46070970
 Q     59  33  32     1.650121207669   101.37492811    93.44177275
 Q    518  59  33     1.442255178531   124.11563096   302.93653771
 Q    519 518  59     0.818840643837    28.48606086   170.09463724
 Q    473 159 158     2.582731112602    89.10084928   358.16379459
 Q    521 473 159     1.543955957921    62.80863037   163.43018790
 Q    521 473 159     0.834445923952    43.78467818   143.10308477
 Q    406 404 223     1.979040171396    94.69615604   201.90637355
 Q    524 406 404     1.576737137255   134.11420566     5.18161736
 Q    525 524 406     0.841724420461    23.79084967   116.46664345
 Q    131 110  57     2.028915966717    54.94426596   298.38336840
 Q    527 131 110     1.552642908076    70.50872787   109.76684241
 Q    527 131 110     0.836420946653    72.17778067    84.26955330
 Q    479 195 194     2.141541500882    90.31399869    77.13140383
 Q    530 479 195     1.658764600539    71.54022835   189.79892187
 Q    530 479 195     0.876983466207    56.48503246   172.52699390
 Q    358 357 356     2.150930031405   121.94752781   134.46241527
 Q    533 358 357     1.540649213806   142.93278931   121.68206644
 Q    534 533 358     0.822982381342    24.92850581   177.47930308
 Q    191  42  41     2.128802480269    75.73612549   288.53354975
 Q    536 191  42     1.618054387219    72.90221454   103.99785138
 Q    536 191  42     0.843623138611    59.78807832   124.53079494
 Q    349 348 347     1.987309739321    99.99790800   211.78016668
 Q    539 349 348     1.615580391067   160.73119526   123.84359203
 Q    539 349 348     0.859592926914   168.75802734    37.95678132
 Q    339 338 275     2.815261977152   143.84532663   351.88207583
 Q    542 339 338     1.556598856482    45.68755631   148.75197709
 Q    543 542 339     0.836002392341    23.31034794    13.03707393
 Q    220 218  89     2.070120769424    91.46126758   288.95820720
 Q    545 220 218     1.566971601530   147.80998836   262.91932567
 Q    545 220 218     0.848704895709   170.98104698   277.17365993
 Q    253 251  69     1.971014966965   107.17048989   215.56491596
 Q    548 253 251     1.590251552428   138.77013381   274.76815359
 Q    549 548 253     0.859825563705    23.36638645   206.15796993
 Q    355 353 354     1.907170679305   114.49731680   155.88191176
 Q    551 355 353     1.575468184382   138.87616376   293.59581342
 Q    552 551 355     0.844452485342    24.57464283   192.89600545
 Q    200 167 152     2.072775916495    68.32280418   130.69244568
 Q    554 200 167     1.521216618368   105.42759629    49.79469500
 Q    554 200 167     0.831624915452    82.96232334    38.98501275
 Q    397 396 395     1.895600168812    95.23786419   101.47926559
 Q    557 397 396     1.524335920983   124.10996224   267.12248431
 Q    558 557 397     0.834925146345    25.59666790   148.66012926
 Q    372 371 237     2.771912697038    77.93832398   304.54477417
 Q    560 372 371     1.506054447887    92.10584088   152.12438026
 Q    561 560 372     0.816578226504    25.75952600   335.89213729
 Q    414 413 317     2.272289594220   147.17289539   233.17031991
 Q    563 414 413     1.571686991738    75.26272523   292.61480004
 Q    563 414 413     0.853814968245    65.70275828   268.65859756
 Q    177 176 149     2.368142732185   121.11829872   190.31889687
 Q    566 177 176     1.490301982821    90.83610943   101.52973762
 Q    566 177 176     0.813756720402    66.63370547   114.11510806
 Q    483 482 358     2.235128631645   121.03551375    16.63516667
 Q    569 483 482     1.494690603436    98.61610488   199.20503781
 Q    569 483 482     0.828311535595    75.33529068   183.56179191
 Q    374 290  36     2.282739582169   128.46208064    79.44742538
 Q    572 374 290     1.521775279074    80.90855443   348.33238613
 Q    572 374 290     0.833906469576    59.85028898   334.40221535
 Q    367 365 245     2.017349746573   107.80958668     9.55661780
 Q    575 367 365     1.531828972177   161.59121106    41.01507443
 Q    575 367 365     0.833906469576   171.00667889   158.94307461
 Q    127 126 125     1.993263655415   105.90626931    93.46223900
 Q    578 127 126     1.464001366120   118.20290460   311.73980442
 Q    579 578 127     0.795675813381    26.23226541   188.35823840
 Q    560 372 371     2.470728637467   134.39010415   259.31492941
 Q    581 560 372     1.545347857280    73.70974706   353.73324763
 Q    582 581 560     0.832466215531    22.88383979   204.50227997
 Q     92  84  83     2.316139028642   147.53792124   113.58107192
 Q    584  92  84     1.524007873995   135.20799860   355.07135815
 Q    584  92  84     0.834805366538   162.90504296     5.15809011
 Q    535 534 533     1.839673884144    98.56940589   131.74938356
 Q    587 535 534     1.570795976567   134.35412438   287.77033452
 Q    588 587 535     0.823164625090    25.46540956   176.32683136
 Q    306 305 166     3.626430752131   129.49534837   104.84064134
 Q    590 306 305     1.536522046702   109.13060381    24.05600533
 Q    591 590 306     0.835822947759    23.54961896    62.58611843
 Q    521 473 159     2.336386098229   121.21101089   348.42084514
 Q    593 521 473     1.367808466124    80.14620181   252.99705395
 Q    594 593 521     0.778074546557    29.92168907    75.91409657
 Q    301 300 299     2.443296952890    92.33351614   278.02889941
 Q    596 301 300     1.575848977536   153.93906323   100.06468403
 Q    597 596 301     0.849352694703    22.77448945   203.03482201
 Q    319 317 228     2.310000000000    93.09392806   141.12511929
 Q    599 319 317     1.502264956657   148.18982283   302.74298027
 Q    600 599 319     0.808764489824    24.24670759   207.04687022
 Q    511 510 509     2.001074711249   106.43433586   118.81596432
 Q    602 511 510     1.594490514240   140.47690062    93.38515507
 Q    603 602 511     0.855453096318    21.58015305   205.75058293
 Q    437 351 350     2.943976902083   114.19227266    46.10722972
 Q    605 437 351     1.563713528751    82.91008271    89.59104564
 Q    606 605 437     0.836002392341    23.28401606   143.18127668
 Q    124 122  66     1.995219286194    99.72404506     7.14604826
 Q    608 124 122     1.550677271388   161.51415076   319.44641799
 Q    608 124 122     0.853756405540   165.46337889   221.75831469
 Q     86  50  29     2.232420211340   108.28779753   280.86983194
 Q    611  86  50     1.578480281790   144.42710524   230.27250127
 Q    612 611  86     0.859592926914    23.40593327   145.99223399
 Q    566 177 176     2.046582517271   110.72336881   289.39534040
 Q    614 566 177     1.512811951301    94.72619353   217.43094118
 Q    614 566 177     0.836241591886    83.36318784   193.57649181
 Q     48  47  18     2.117829077145   173.34530284    95.90880670
 Q    617  48  47     1.545509624687    71.13741283     0.47390237
 Q    618 617  48     0.845576726264    24.25357180   297.00310361
 Q    213 212 214     2.178921751693    85.84118769   291.54382594
 Q    620 213 212     1.557562197795   144.08490735   235.07843176
 Q    620 213 212     0.837257427557   148.64533359   193.35556805
 Q    464 201 200     2.021979228380    95.78946976   116.78095321
 Q    623 464 201     1.582213639178    79.73685115   127.41657190
 Q    624 623 464     0.851528038294    22.99951272    62.01918468
 Q    298 296 167     2.225061796895    85.25727136   304.48088089
 Q    626 298 296     1.603309078126   126.29632558   227.04087481
 Q    626 298 296     0.840832920383   139.87169864   202.44247774
 Q    136 135 134     2.252642892249   130.17826168   130.02382826
 Q    629 136 135     1.544959546396   148.22399055    47.08070198
 Q    629 136 135     0.837735041645   171.71014031    83.15754188
 Q    361 360 359     2.253242108607    96.33377018   134.19231403
 Q    632 361 360     1.491945039202   123.71376912     9.86769192
 Q    633 632 361     0.821218606706    26.71771501   181.44123917
 Q    250 249 248     2.099380861111   122.04261378   205.35925076
 Q    635 250 249     1.609534094078   136.69104082    22.12997601
 Q    636 635 250     0.866371744692    23.77656651   240.60609808

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.069228544315     0.00000000     0.00000000
 H      1   2   0     2.057025705738   102.21061409     0.00000000
 C      1   2   3     2.938144345590   111.25916794   245.67940219
 H      4   1   2     2.103715922485   108.99952389   163.51838616
 H      4   1   2     2.071643248781   100.47553307   275.34296701
 C      4   1   2     2.879957507791   115.56948081    34.00009587
 H      7   4   1     2.127935676667   111.35083919   188.93405407
 H      7   4   1     1.978174126545   102.83149661    63.09802526
 C      7   4   1     2.917776315820   107.51044901   299.24548880
 H     10   7   4     2.066638230079   116.68837965    27.98779266
 H     10   7   4     2.069055957589   111.92366189   268.03003566
 O     10   7   4     2.757381764652   110.97318842   151.37172128
 H     13  10   7     1.858187992190   111.12481161   276.64624429
 O      1   2   3     2.719761708963   105.70559195   119.64045308
 H     15   1   2     1.805455068764   109.77418398   169.75104138
 O     12  10   7     6.026685954738   121.51393346    98.74054303
 H     17  12  10     1.852028023332   109.81661998   293.54185330
 H     17  12  10     1.818560740800    53.39682881   203.36075795
 O     13  10   7     5.098514729244   107.97495605    20.60114674
 H     20  13  10     1.867772272771   113.20199877   181.60500694
 H     20  13  10     1.831182651919    10.10226508   136.23849228
 O      9   7   4     5.076122388809   166.55241558   194.32941190
 H     23   9   7     1.831962542352   148.97801383    47.34276306
 H     23   9   7     1.787265374354    68.50982502   326.25903353
 O     23   9   7     5.303838830301    71.62032559   206.33668581
 H     26  23   9     1.877212509296     9.07315336   146.90818245
 H     26  23   9     1.797724589421   107.82671197   186.77726664
 O     16  15   1     6.206534996118    93.79706439   118.99978563
 H     29  16  15     1.840810540717   148.81029867   213.01128589
 H     29  16  15     1.912735201309    41.74361759   230.11282799
 O     19  17  12     3.935760161460   155.04089720   294.73192169
 H     32  19  17     1.746847138108   105.37344436    34.63331928
 H     32  19  17     1.792153937636   115.35751824   281.54588152
 O     24  23   9     3.647612021577   148.78910014   138.94610615
 H     35  24  23     1.824344389270   161.02584546   222.39310991
 H     35  24  23     1.851931611243    98.22445317    22.77983018
 O      8   7   4     5.134250625564   129.07836889   236.12598143
 H     38   8   7     1.753376667755   127.78637874    56.58895770
 H     38   8   7     1.821503873881    69.00959191   311.65996190
 O     28  26  23     3.194363901384   158.95238092    77.54183241
 H     41  28  26     1.800999226388   128.45085585   337.02610411
 H     41  28  26     1.790858272412    97.04583493   223.44790672
 O     17  12  10     5.380545113970    85.74707695    45.52130977
 H     44  17  12     1.906751461311     9.82248911   356.34656636
 H     44  17  12     1.865572248333   112.58225345   284.01022524
 O     18  17  12     3.614122845574   155.98407570   306.48810964
 H     47  18  17     1.800106734356    86.22012638   271.67522657
 H     47  18  17     1.819934795202   129.56942079   163.48554303
 O     29  16  15     5.241801909195    94.43259655   354.89594815
 H     50  29  16     1.797823908478   103.73570545   189.73003613
 H     50  29  16     1.878543663550     1.48641651    77.23889794
 O     21  20  13     4.366003564214   127.65080819   350.67514119
 H     53  21  20     1.835467948530    81.52819464   168.49884465
 H     53  21  20     1.884995898382   105.34837201   269.57414661
 O     29  16  15     5.545275684177    59.66556219   118.21146520
 H     56  29  16     1.925481638168    95.01939342   136.84486525
 H     56  29  16     1.836051532228    13.73134226   270.45372910
 O     33  32  19     3.703959635829   170.25288477   208.81365597
 H     59  33  32     1.830012193090    91.86882140   308.19957784
 H     59  33  32     1.861260331570   116.04667271   203.62275431
 O     54  53  21     4.011475099967   140.71631903    17.47050580
 H     62  54  53     1.846621194502   122.81321166   347.29890308
 H     62  54  53     1.833716083075    78.03610420    80.37839150
 O      8   7   4     4.870473545114   150.71023605   334.00164468
 H     65   8   7     1.866242095537    88.16059289   147.75999558
 H     65   8   7     1.818560740800    54.82869884   253.51042214
 O     49  47  18     3.632061495054   155.82619707   337.09080346
 H     68  49  47     1.895481035748    92.84239073   206.75478215
 H     68  49  47     1.789561669110   155.37529644   337.31037541
 O     17  12  10     5.215301776696   128.46833497   122.04126959
 H     71  17  12     1.822483862048   104.51522207    60.05327370
 H     71  17  12     1.847104590546    20.09228663   154.26279082
 O     65   8   7     5.258330629344    98.18474399    35.85018864
 H     74  65   8     1.887551697847   115.02685046    38.29321790
 H     74  65   8     1.825518482102    26.53928850   340.73896904
 O     31  29  16     3.356006773804   155.68536158   282.02098798
 H     77  31  29     1.907032368543   128.31794729    21.90946463
 H     77  31  29     1.884522221808   127.71088441   192.86077179
 O     42  41  28     5.148454723403   101.40399709    18.55085124
 H     80  42  41     1.855880399878    88.67436829   322.69662641
 H     80  42  41     1.824148633662   118.63196179   221.05991691
 O     14  13  10     3.518952189613   153.96033634    68.68422313
 H     83  14  13     1.802782884931    95.99052456   233.42636932
 H     83  14  13     1.850774274429   137.67601475   346.80754809
 O     50  29  16     5.114179909829   128.54452296   347.99278979
 H     86  50  29     1.738753436090    98.47767158    41.14167976
 H     86  50  29     1.749502698642     6.51725552   271.94893014
 O     77  31  29     5.516220316123    83.91973048   296.43312965
 H     89  77  31     1.861164397733    16.89866173    84.84035242
 H     89  77  31     1.873594608923   120.80867579    54.28308147
 O     84  83  14     3.934489683164   123.69444481   311.75072633
 H     92  84  83     1.808320793837   114.00432184   352.38160474
 H     92  84  83     1.885469455958   105.59022870   241.48242295
 O     46  44  17     3.396989695681   176.64969334    50.22259094
 H     95  46  44     1.812758639560   113.77200273   314.95463960
 H     95  46  44     1.809011840433   100.50012495   200.48579732
 O     79  77  31     3.748951850094   173.03572014   245.87132861
 H     98  79  77     1.895198416372   117.29250344    92.97269084
 H     98  79  77     1.806740266238   128.52515001   242.53304690
 O     30  29  16     4.213241782602   174.74178340   139.69977934
 H    101  30  29     1.849809273959   119.09081212   272.66833964
 H    101  30  29     1.819738565238    99.49043200   153.35435185
 Q     94  92  84     7.004386604295   131.43156993    43.97472941
 Q    104  94  92     2.896956943133   106.05540433   171.51243078
 Q    104  94  92     1.599695308349   103.50228129   197.72799603
 Q     48  47  18     6.134744938949   143.75761066   299.79571391
 Q    107  48  47     2.686137850540   139.35466985   249.34909852
 Q    108 107  48     1.508351889675    27.94296948   294.45550434
 Q     57  56  29    10.685127191764    96.20282193   107.92201644
 Q    110  57  56     2.930050687765    37.35188283   248.68371808
 Q    111 110  57     1.598690439447    24.91965292   261.01431415
 Q     72  71  17     4.384368260250   121.74004565   245.90868465
 Q    113  72  71     3.005318160696    65.90760428   161.01374794
 Q    113  72  71     1.575288218729    59.78180908   136.12141387
 Q     43  41  28     6.051521547956   127.55092876   315.30263207
 Q    116  43  41     3.089283224572    72.88086541   233.97766154
 Q    116  43  41     1.625274339257    90.57417656   246.08674680
 Q     44  17  12     3.662950299498    83.44114240   181.11039202
 Q    119  44  17     2.827146507062   141.51022181   212.31972835
 Q    120 119  44     1.542762045815    26.62082860   191.96904374
 Q     66  65   8     5.560581363573   106.19099682   149.42350674
 Q    122  66  65     2.867219631808   124.68891106    42.15944714
 Q    122  66  65     1.593096292404   118.90655181    72.15225370
 Q     41  28  26     8.961865556980   116.48764533   116.63268137
 Q    125  41  28     2.969095942609   101.32094127   229.91896259
 Q    126 125  41     1.588831567662    22.38060061   337.69170244
 Q    127 126 125     6.319996872847   105.36170061   217.69590676
 Q    128 127 126     2.810169538322    18.69772486   208.90755437
 Q    128 127 126     1.545537215881    43.35640255   221.47903246
 Q    110  57  56     8.139566201240    90.45334169   321.76826059
 Q    131 110  57     3.072824856637   104.00841261   142.05382749
 Q    131 110  57     1.661455126606   126.40073436   139.03724408
 Q     60  59  33    12.068531452912   129.31917161    77.12880830
 Q    134  60  59     3.009414825934    83.08094239   183.30876686
 Q    135 134  60     1.611815649056    23.91483660   322.64489385
 Q    105 104  94     9.528605569371   127.09038176    57.80635728
 Q    137 105 104     2.925171535822    42.45089340    26.44254253
 Q    137 105 104     1.598355342757    66.25233247    28.02806566
 Q    137 105 104     8.363207128754    67.31542744   258.42567232
 Q    140 137 105     3.148875782510    89.55635822   227.54697246
 Q    141 140 137     1.669281854935    21.70200756   109.59420509
 Q    111 110  57     3.758275248781    88.18624339   329.59973255
 Q    143 111 110     2.842766219891   127.59202568   171.40649936
 Q    143 111 110     1.584329981713   151.29696880   149.61308551
 Q    115 113  72     6.839294568246   101.03156616   193.45144785
 Q    146 115 113     2.797113870485    41.98154813   335.97321621
 Q    147 146 115     1.559338983034    26.39048433    61.13421012
 Q     64  62  54     4.519014440716   170.16804108   279.90407363
 Q    149  64  62     2.803044221497    64.66050565   182.24105316
 Q    150 149  64     1.548883912297    27.57138989    44.39206604
 Q     69  68  49     8.588800081404   161.49388894   196.34124410
 Q    152  69  68     2.881878822531   139.66637883    84.49395073
 Q    153 152  69     1.595112445448    26.06993374   306.38196361
 Q     71  17  12     5.926152231527   152.16557137   221.75203446
 Q    155  71  17     3.050956844544    33.60636611   278.85576436
 Q    156 155  71     1.653051369985    24.99728887   211.52881134
 Q    122  66  65     7.302416254003    83.88075308   237.51471884
 Q    158 122  66     2.857738306972   161.69060396   322.68668963
 Q    158 122  66     1.545883761844   140.65342923   286.93327752
 Q     72  71  17     5.674498633992   109.96466024    94.27497712
 Q    161  72  71     2.900160179653   123.38444422    15.43979434
 Q    161  72  71     1.586582371224   126.85660262    44.74119608
 Q     93  92  84     8.245899616789    95.32067308   165.40899882
 Q    164  93  92     2.765851613105   166.23620662   155.35018632
 Q    165 164  93     1.531028077766    27.58613588   333.50783206
 Q    152  69  68     7.987508228738   108.31050833   198.82693992
 Q    167 152  69     3.008702763106    32.79723513    95.98026936
 Q    168 167 152     1.615688216691    22.18271022   190.77076701
 Q     63  62  54     8.440139747552   106.53736375   172.98546672
 Q    170  63  62     2.958915294540    72.87962333   228.60595147
 Q    171 170  63     1.595000503805    22.92519613   343.63249604
 Q     63  62  54     5.714383098597    83.96638449   234.37979321
 Q    173  63  62     2.898743800073    91.75427384    59.13037380
 Q    174 173  63     1.586694906768    24.12204366   253.91038070
 Q    149  64  62    10.002865051583   139.33901329   144.22538507
 Q    176 149  64     2.933704726457    31.08824353   252.50408518
 Q    177 176 149     1.582187241675    24.39003643    11.98268775
 Q    103 101  30     3.638741154021   141.21144670   292.24415856
 Q    179 103 101     3.032348085423    90.43762929   187.63050557
 Q    179 103 101     1.632727754068    72.89949857   172.49345232
 Q    114 113  72     7.991329858871   109.33241799   107.03657439
 Q    182 114 113     2.927185171461    54.93897483   105.24988396
 Q    183 182 114     1.604598942086    26.08610754   324.18892838
 Q    101  30  29     4.066118062046   113.20305181    51.61392357
 Q    185 101  30     2.936442271511   141.33335609   113.17451923
 Q    185 101  30     1.599025465913   164.02672764    90.76911867
 Q    186 185 101     4.833120055435   103.55987756   292.32452403
 Q    188 186 185     2.809851829133   134.11517541    61.65175373
 Q    189 188 186     1.549114452435    26.12228023   350.08203110
 Q     42  41  28     4.869226933830   119.17492321   109.44477255
 Q    191  42  41     2.968795241169    59.75305639    92.81993970
 Q    192 191  42     1.641344367069    25.32408926   133.41844284
 Q    133 131 110     4.089631068635   100.61813618   210.21095576
 Q    194 133 131     2.895477331063   153.81745143   349.19106088
 Q    194 133 131     1.551072660131   163.40258670   278.12413335
 Q     65   8   7     3.633683422905   143.72184621   306.67531875
 Q    197  65   8     3.031288009150   142.20039445    55.57556399
 Q    198 197  65     1.619992458783    22.42919508   238.73391137
 Q    167 152  69     4.756182026575    75.23513353   277.87112555
 Q    200 167 152     2.809343419697   131.74774424    32.22706347
 Q    200 167 152     1.565053797259   139.43136430   354.09924279
 Q    102 101  30     4.880434972201   158.45345712    95.26549970
 Q    203 102 101     2.988875349833    65.88063436   237.20870972
 Q    203 102 101     1.612480178315    42.99215344   243.03275008
 Q    121 120 119     3.867064935176   130.63574160   220.80129798
 Q    206 121 120     3.042693815146   132.14718699   241.17789429
 Q    206 121 120     1.632290260021   155.10921109   245.21717252
 Q    198 197  65     7.377583763594   137.89754975   176.14199809
 Q    209 198 197     2.879709502838   138.95912447   214.94469157
 Q    210 209 198     1.580832435739    24.40276651   319.45099134
 Q    196 194 133     6.716454618804    99.63571574   238.91254027
 Q    212 196 194     3.185856328928     9.55654086   215.01202167
 Q    213 212 196     1.675474287302    20.25597096   159.07577410
 Q     55  53  21     4.950469353822   139.24977107   125.47127637
 Q    215  55  53     2.892515836320    59.35786047   132.84637392
 Q    215  55  53     1.606822919511    41.38709831   158.84365622
 Q     89  77  31     6.471284302293   139.29602608   189.11045224
 Q    218  89  77     2.950212939139   132.21504603   279.43962343
 Q    218  89  77     1.585794398803   111.48692465   262.19354289
 Q    116  43  41     6.479804505177   164.68844637    97.61037135
 Q    221 116  43     2.752715482761   111.83039978   309.28111541
 Q    222 221 116     1.535453360210    26.43839179   323.56239258
 Q     39  38   8     4.685415801653   105.26011892   210.85535860
 Q    224  39  38     2.973903030583   116.49961394   291.63862917
 Q    224  39  38     1.623625597407   104.96223126   268.45542461
 Q    155  71  17     4.221074628409    71.74019617    93.07760790
 Q    227 155  71     2.844022136108    79.68576811   151.24616200
 Q    227 155  71     1.566536234063    64.52634032   174.49593953
 Q     37  35  24     5.201005596737   126.44819338    88.41088331
 Q    230  37  35     3.118735218405    60.74168342   127.25004387
 Q    231 230  37     1.676752624940    22.10804948    79.65402820
 Q    125  41  28     4.235432353831   100.47693000    33.80585615
 Q    233 125  41     3.030816745125    84.83832609   176.58815606
 Q    234 233 125     1.604487662295    24.28016636    30.35999800
 Q    122  66  65     5.016644546208    58.59552653   186.81294979
 Q    236 122  66     2.980919437722   125.37983639   339.81481307
 Q    236 122  66     1.615246107443   102.00327501   334.15566092
 Q    221 116  43     4.864530943771    64.70802992   111.65045719
 Q    239 221 116     2.584990632154    70.91429489   333.61359636
 Q    240 239 221     1.469983451447    31.21815886   272.43367390
 Q     83  14  13     4.820913225710   100.16260208    95.32607058
 Q    242  83  14     2.730180156113   102.71924143   173.45007435
 Q    242  83  14     1.526940813487   127.86609533   162.95262456
 Q    233 125  41     4.302188881922   117.98964414     1.44664283
 Q    245 233 125     2.736712322011    68.80711121   106.66116851
 Q    245 233 125     1.511544672913    47.65589732   127.13903798
 Q    105 104  94     4.580354675482   144.38522833    36.06613269
 Q    248 105 104     2.767723113647   137.38048607   296.32893550
 Q    249 248 105     1.498613589697    27.15097116    36.06668384
 Q     69  68  49     4.818912800578    81.12090508   285.23437366
 Q    251  69  68     3.114954306958    83.40726374   199.78224629
 Q    251  69  68     1.652078954964    87.75320604   178.98253168
 Q    100  98  79     5.599746729981   145.31278261   332.71970265
 Q    254 100  98     2.560631209623    56.80390510    46.32380484
 Q    255 254 100     1.448817423083    30.16410423    30.44697214
 Q    111 110  57     3.887970879207   131.35375560    70.50012175
 Q    257 111 110     2.855613175941   107.74164756   251.95232302
 Q    258 257 111     1.520025975177    26.93895233   325.73124904
 Q    212 196 194     5.924856512383   126.07208234   274.22344390
 Q    260 212 196     3.018656357784   110.31010509    15.97706253
 Q    260 212 196     1.639711783826   115.37400625    41.34553092
 Q    110  57  56     5.059421906873    77.97164099    45.26540823
 Q    263 110  57     2.927734104457    52.04977458   256.85282309
 Q    264 263 110     1.589281024975    24.41000056    92.75404351
 Q    195 194 133     5.331607018699    87.24478811   335.24610469
 Q    266 195 194     2.774359962565    80.16250458   250.09798095
 Q    266 195 194     1.543340617763    89.99751343   274.69476160
 Q    120 119  44     3.585752226917    87.73080597   355.29831992
 Q    269 120 119     2.773587554784   114.11130787    68.94797254
 Q    269 120 119     1.520378336031   128.24864721    95.54723613
 Q    222 221 116     6.327055957895   127.82626430   197.57933201
 Q    272 222 221     3.040404331625    72.62105816   147.32502509
 Q    272 222 221     1.614472124940    95.11452425   140.09489235
 Q    164  93  92     5.264473124775    69.86572036   222.18260879
 Q    275 164  93     3.022794015545    46.73269556   256.95705395
 Q    276 275 164     1.593320435394    21.77078249   162.34904869
 Q    173  63  62     5.600798867481    85.88900574   308.26824543
 Q    278 173  63     2.873937354489    66.08122372     0.58433103
 Q    278 173  63     1.559453484556    91.98223423     0.00000000
 Q    120 119  44     7.007546853693   143.91362489   238.88549694
 Q    281 120 119     2.818797494717    85.99842550   356.14877091
 Q    281 120 119     1.534406420413    90.99526214    22.62192573
 Q    267 266 195     4.251967788321   109.06849897   327.08617719
 Q    284 267 266     2.779760807465    94.66528341   232.06592464
 Q    284 267 266     1.539286047303    76.40208984   212.46810119
 Q    124 122  66     3.372565594542   101.32681813   131.99507981
 Q    287 124 122     2.999073367887   147.21141459   278.23916928
 Q    288 287 124     1.618338335832    23.37251018   157.81604900
 Q     36  35  24     6.534027000395   108.07387707   111.25968573
 Q    290  36  35     2.645886534594   109.87419075   223.85396768
 Q    291 290  36     1.461089516094    28.18433685   319.89360375
 Q    159 158 122     3.551478718766    93.38884125     8.61727893
 Q    293 159 158     2.913489518624   102.84585330   157.87267801
 Q    294 293 159     1.553832987381    24.35435527   153.95156611
 Q    167 152  69     4.355644519671   116.43930777    15.52661932
 Q    296 167 152     3.006803104489   113.18899948    53.21614186
 Q    296 167 152     1.580832435739   134.47678641    44.43755113
 Q    277 276 275     4.062559595763   114.91480947   250.80863903
 Q    299 277 276     2.932974282909   167.23654515   354.20032544
 Q    300 299 277     1.608932850650    25.61206727    96.12161928
 Q    218  89  77     3.937755799174    76.63715960    57.95268892
 Q    302 218  89     2.987799849403    72.37970136   359.48612126
 Q    303 302 218     1.624175363988    23.37178785   300.31189347
 Q    166 165 164     5.343415760676   109.02007561   180.37173677
 Q    305 166 165     2.846469578905   157.03748907    81.56783620
 Q    306 305 166     1.551072660131    25.74754992   120.17614202
 Q    289 288 287     4.481839213750    83.43824993   255.69724072
 Q    308 289 288     2.765722497422   165.11360947    82.96481464
 Q    308 289 288     1.493003243927   141.40491402    47.11131216
 Q    199 198 197     4.746636959200   125.32962673   187.88505826
 Q    311 199 198     2.997108031407   135.67669919   180.29002358
 Q    311 199 198     1.607600584744   139.89610048   147.41275031
 Q    230  37  35     4.288013043819   128.33463497    20.33930734
 Q    314 230  37     2.828851223999    80.83729190   229.00093182
 Q    314 230  37     1.557849697400    65.29553344   250.23480167
 Q    228 227 155     4.878349151934    93.77658553   233.65443722
 Q    317 228 227     2.886892996480    98.74806404   211.98321750
 Q    317 228 227     1.571770552910    93.78661165   237.98896134
 Q     91  89  77     4.389089813831    82.22569133   219.86707955
 Q    320  91  89     2.825377566058   151.62232036    46.82057001
 Q    320  91  89     1.544612713202   167.30116811   335.06660002
 Q    219 218  89     4.209213846133    98.00727554    65.63557941
 Q    323 219 218     2.880639411316    85.04115069   353.37980324
 Q    324 323 219     1.584442677234    25.11216028   185.23609488
 Q    261 260 212     3.853651558184    78.56365746   207.52439235
 Q    326 261 260     2.849604251109   145.82136851   189.63513708
 Q    327 326 261     1.552223393030    24.36623455   235.24388619
 Q     36  35  24     4.789999137095   177.22987307    16.47400913
 Q    329  36  35     3.001453868613    67.82108121   103.96685609
 Q    329  36  35     1.610818341144    50.22941888   123.37667441
 Q    261 260 212     4.705531911011   115.18100035    84.65010784
 Q    332 261 260     2.937962027676    79.67589416   149.16128888
 Q    333 332 261     1.579250359848    25.28424591   114.02406274
 Q    252 251  69     4.557688799299   133.68512349   109.94780783
 Q    335 252 251     2.945730895090    73.97117974   203.67784133
 Q    335 252 251     1.580832435739    52.72982893   197.70213301
 Q    275 164  93     4.893697494977   162.05640746   310.93581971
 Q    338 275 164     3.138709389647   100.15833761   330.98662376
 Q    338 275 164     1.687367776703   122.18583240   336.09977200
 Q    216 215  55     8.022838922612   117.86715645   273.11112557
 Q    341 216 215     3.056336281235    76.55781468    18.33409154
 Q    341 216 215     1.643409977621    82.93521536   355.71473252
 Q    290  36  35     4.624658318229   147.40169628   343.31899332
 Q    344 290  36     3.012261394017   122.22701624   160.03506031
 Q    345 344 290     1.619551524518    23.47016612   336.12185846
 Q    271 269 120     4.167221054090    81.05704072   177.67295368
 Q    347 271 269     2.879523485106   145.43514231   272.61633780
 Q    348 347 271     1.570293057577    24.59762758   239.51204747
 Q    329  36  35     3.973056506781   148.27245192   311.18511293
 Q    350 329  36     2.743228933585    92.41680114   347.13514154
 Q    350 329  36     1.490609458126    90.52514765    13.51607496
 Q    220 218  89     4.151122303830   113.61712814    21.81316884
 Q    353 220 218     2.798900674563   149.01633088   153.25160255
 Q    353 220 218     1.535802181545   174.68819673   179.91297956
 Q    285 284 267     4.120686388047   135.49191878    39.90978915
 Q    356 285 284     2.933035160153   145.42176221   326.59687786
 Q    357 356 285     1.610374894930    25.00331798    78.80926339
 Q    288 287 124     4.708187339048   146.69917718    20.40970383
 Q    359 288 287     2.889427718261    84.35378351   215.25660407
 Q    360 359 288     1.565281955843    23.76638784    26.60501529
 Q    335 252 251     6.379358295707   131.61507804   315.44660361
 Q    362 335 252     2.881630982934    79.45135840    16.91696493
 Q    363 362 335     1.576874269836    24.97050147   111.11812663
 Q    245 233 125     4.092729753852   103.72072032   209.15023703
 Q    365 245 233     3.097594901795   141.70701794   144.46754878
 Q    365 245 233     1.622305397489   142.84166818   181.49884106
 Q    121 120 119     4.197872529114    97.11725822   159.54614815
 Q    368 121 120     2.882436383708   140.52254684   229.04783948
 Q    368 121 120     1.580606521849   155.01773883   270.69867112
 Q    237 236 122     5.460262211642    93.93644249   268.08764881
 Q    371 237 236     2.758093973631   161.43689467   136.11128764
 Q    372 371 237     1.542183256807    27.49128599   146.25693718
 Q    290  36  35     4.711750845414    89.05224418    60.69021313
 Q    374 290  36     2.822026177593    69.77213768   233.58495223
 Q    375 374 290     1.524600314237    25.44976272    47.13005506
 Q    370 368 121     3.433586103893   108.03050436   165.67736431
 Q    377 370 368     3.085871280359   154.94613704   174.66880443
 Q    377 370 368     1.656396429868   176.70772408   149.36557334
 Q    302 218  89     4.797820765249   121.69239906   121.18260542
 Q    380 302 218     2.709830377374    76.07414451   155.25043598
 Q    381 380 302     1.529978109821    29.55775888   329.37416517
 Q    379 377 378     4.009338020960   111.59352386   226.48520709
 Q    383 379 377     2.892824466813   131.14539955   210.67146071
 Q    383 379 377     1.557735077991   153.12336374   200.48131516
 Q    355 353 354     4.056973988749   109.29743590   235.99931222
 Q    386 355 353     3.078688089863   142.37550791    41.72774271
 Q    387 386 355     1.640800353144    22.80394105   187.59213293
 Q    198 197  65     4.806186955876    82.04094128   112.90523802
 Q    389 198 197     2.895785645922    66.44651695   137.50356351
 Q    389 198 197     1.559338983034    75.79207032   162.01767036
 Q     71  17  12     3.375370399416    97.75530118   320.96292504
 Q    392  71  17     2.721533690526   156.80125353    60.40454701
 Q    392  71  17     1.518733285954   170.16264571   178.18688448
 Q    145 143 111     3.803939381442   110.02134979   241.16720909
 Q    395 145 143     2.825819905122   148.67059137   254.84142440
 Q    396 395 145     1.545190592197    25.08470981   138.31139645
 Q    189 188 186     5.249222463300   148.42965936    75.76492677
 Q    398 189 188     2.820823766878    65.46494679   115.81018336
 Q    398 189 188     1.521669627750    49.08956376   137.06773834
 Q    342 341 216     3.880523973230   133.52006229    76.60462285
 Q    401 342 341     2.754984801419    90.99908699   300.27711386
 Q    401 342 341     1.546922933926    80.98490026   274.59397880
 Q    223 222 221     3.622610420472   100.92104691   108.48299919
 Q    404 223 222     3.024683631055   133.78364132    94.23689991
 Q    404 223 222     1.619992458783   156.94336985   106.50016309
 Q     38   8   7     3.898427610768   112.70920378   202.57340647
 Q    407  38   8     2.841886748297   122.14331481   172.29387065
 Q    408 407  38     1.553028398733    25.14429040   186.97325086
 Q    199 198 197     3.498546099718   103.05489152   120.94406255
 Q    410 199 198     2.754206959946   132.90657890   266.47210262
 Q    410 199 198     1.520848023510   159.05361863   253.84397385
 Q    317 228 227     4.604343998351    80.68956860    87.97759676
 Q    413 317 228     2.951725605204    71.03737207   191.26503055
 Q    414 413 317     1.599695308349    23.96171190    22.12445150
 Q     86  50  29     4.773532001882    83.80936514   131.70952194
 Q    416  86  50     3.035467271267   134.04053871   165.38450893
 Q    417 416  86     1.626262782032    22.71847312   199.02338655
 Q    344 290  36     3.965814400827   110.01932742   238.95924326
 Q    419 344 290     2.891280984900   151.28823311   164.30566893
 Q    419 344 290     1.593768626805   176.58355524   161.16093379
 Q    310 308 289     3.734779692023   118.97458554   306.51952260
 Q    422 310 308     2.979361664106   147.73464900   274.05444456
 Q    423 422 310     1.595783930405    24.03904190   164.32185614
 Q    372 371 237     4.210571055099   112.39340746   132.09863281
 Q    425 372 371     2.889798466671   107.96614981   232.18163132
 Q    425 372 371     1.568472691155   122.72592277   208.50909191
 Q    232 231 230     3.603435713579    94.41002238   129.49738773
 Q    428 232 231     2.967832791822   147.97546748    76.57589861
 Q    428 232 231     1.598802122736   165.72761541   121.33430731
 Q    369 368 121     4.039242644106   142.62153025    31.86859425
 Q    431 369 368     2.955352844854    86.37074731   269.78629176
 Q    431 369 368     1.588943943909    80.73372383   293.31938771
 Q    252 251  69     5.048681972551   128.99784006   232.80005423
 Q    434 252 251     2.969577001579   155.26402851   134.20539236
 Q    435 434 252     1.614693300655    24.24430447   100.56110328
 Q    351 350 329     4.283847011198   107.55559238   279.56905989
 Q    437 351 350     2.776933103503    95.96012120   182.38682569
 Q    438 437 351     1.537080515844    27.45982145    41.91313883
 Q    106 104  94     3.935624058403   131.70420707    62.32273130
 Q    440 106 104     2.794303727061   134.16197309    21.72836104
 Q    440 106 104     1.567903393219   153.05637352    55.56743359
 Q    187 185 101     3.610019959024   112.89974579   239.93745547
 Q    443 187 185     2.859736987678   129.69137975   357.49477146
 Q    444 443 187     1.549344958270    24.62377590   182.89508877
 Q    146 115 113     4.417717348709    62.73766098   192.57330912
 Q    446 146 115     2.877352389657   150.41964192   108.64922846
 Q    446 146 115     1.578798046976   158.00843356    52.97242385
 Q    150 149  64     5.043161810623   139.01216680   196.77032175
 Q    449 150 149     2.808580632982    79.13413429   147.76794682
 Q    450 449 150     1.546576620814    25.99497856   326.61309452
 Q    451 450 449     3.996089430924   107.38492479   219.62994612
 Q    452 451 450     2.801260060411   139.89231077    95.05789850
 Q    453 452 451     1.562541854038    26.56582411   170.27395341
 Q    209 198 197     4.251253845945    37.69536282    48.18230373
 Q    455 209 198     2.689061032683    70.77697619   211.68387443
 Q    456 455 209     1.495870730392    27.48225862    51.19720362
 Q    351 350 329     5.467320954625   129.99388708   136.83247441
 Q    458 351 350     2.864789916218   133.69427032    23.23182060
 Q    459 458 351     1.568814170753    25.06706435   207.41349518
 Q    330 329  36     4.391530004798    88.09498927   290.29825967
 Q    461 330 329     2.846218655987   125.40060869   333.41547903
 Q    461 330 329     1.562084703105   123.07683935     4.27539995
 Q    201 200 167     5.019775679627   131.78710545    93.52177252
 Q    464 201 200     3.148989188081    74.02559758   302.39864822
 Q    465 464 201     1.670030435835    20.58701415     5.74383453
 Q    169 168 167     3.865448549114   100.94654506   190.72405436
 Q    467 169 168     3.098978014006   145.58797794    37.15343203
 Q    467 169 168     1.661347655140   166.20094362    23.58733141
 Q    421 419 420     3.775197989662    88.28924475   198.40798797
 Q    470 421 419     3.062231085188   167.14982742   234.16302444
 Q    471 470 421     1.627689473009    22.86376651   110.48120656
 Q    159 158 122     3.827990014557   130.87290550   194.74388715
 Q    473 159 158     2.875862691193    72.48064742   168.63011683
 Q    474 473 159     1.585681799350    26.68237770    64.66264106
 Q    193 192 191     3.860271565500    99.04064054   152.97434969
 Q    476 193 192     2.686736032899   148.46816261   125.37222385
 Q    477 476 193     1.498613589697    27.87247010   187.69606761
 Q    195 194 133     4.878788346097    84.44683852    42.16229114
 Q    479 195 194     2.747846346245    95.78809291   225.90740403
 Q    480 479 195     1.523663107869    29.32320819    35.57287166
 Q    358 357 356     3.693484110750    87.19873250   208.06006827
 Q    482 358 357     2.943729945537   136.30879069   309.29060437
 Q    482 358 357     1.617345050027   159.96922420   286.58249702
 Q    460 459 458     4.349737445840    91.00750563   126.34689400
 Q    485 460 459     2.844273252804   135.21677225   321.13025033
 Q    486 485 460     1.562541854038    26.31079576   157.47987565
 Q    140 137 105     3.902273027510   152.26492355   137.53916639
 Q    488 140 137     2.902191169045   144.69786132   255.68170676
 Q    488 140 137     1.588044711271   162.06432010   211.00146786
 Q    341 216 215     4.716220371720   114.67297543   146.18078141
 Q    491 341 216     2.778411580474    62.50936598    89.00116405
 Q    491 341 216     1.554292565323    43.78667566   113.66152989
 Q    412 410 199     4.321238035488    91.31705823   143.36342608
 Q    494 412 410     3.053940094052   105.62111959   265.72484418
 Q    495 494 412     1.659627165198    23.06910900   218.41152877
 Q    438 437 351     4.715841762588   145.13803932   176.52031202
 Q    497 438 437     3.114094368696    49.64600446   152.58804171
 Q    498 497 438     1.609376694204    22.22132953    50.31355338
 Q    162 161  72     4.948954268400   103.72647686   200.79805350
 Q    500 162 161     2.950273460673    63.27175902   109.78872135
 Q    501 500 162     1.595672035869    24.99679310   199.46907078
 Q    244 242  83     4.108753098563   108.14420909   184.77190617
 Q    503 244 242     2.721074398701   139.10525902   286.17056380
 Q    504 503 244     1.530911450222    27.42728226   178.63557748
 Q    457 456 455     3.830647806998    85.48911055   107.63569749
 Q    506 457 456     2.821266819920   124.15974400    99.55893627
 Q    506 457 456     1.564369121850   148.20703664   116.95402315
 Q    342 341 216     4.829128489670   118.11064944   163.60247056
 Q    509 342 341     2.866783680647    98.51169059   190.52619027
 Q    510 509 342     1.560483620186    24.44843805    48.13323225
 Q    184 183 182     3.759272812900   100.84080667   115.30938915
 Q    512 184 183     2.905327178215   135.24560163   346.90598294
 Q    513 512 184     1.585343953005    24.21606480   162.22121054
 Q    151 150 149     6.923338652687    91.62968008   104.39575692
 Q    515 151 150     2.918877617495    13.93405803   293.98079835
 Q    516 515 151     1.563569954941    23.98053702   150.46070970
 Q     59  33  32     3.118277170270   101.37492811    93.44177275
 Q    518  59  33     2.725467302654   124.11563096   302.93653771
 Q    519 518  59     1.547384564176    28.48606086   170.09463724
 Q    473 159 158     4.880654480375    89.10084928   358.16379459
 Q    521 473 159     2.917653923307    62.80863037   163.43018790
 Q    521 473 159     1.576874269836    43.78467818   143.10308477
 Q    406 404 223     3.739843931967    94.69615604   201.90637355
 Q    524 406 404     2.979601374595   134.11420566     5.18161736
 Q    525 524 406     1.590628634904    23.79084967   116.46664345
 Q    131 110  57     3.834095525836    54.94426596   298.38336840
 Q    527 131 110     2.934069880040    70.50872787   109.76684241
 Q    527 131 110     1.580606521849    72.17778067    84.26955330
 Q    479 195 194     4.046926941094    90.31399869    77.13140383
 Q    530 479 195     3.134610815661    71.54022835   189.79892187
 Q    530 479 195     1.657258575108    56.48503246   172.52699390
 Q    358 357 356     4.064668692582   121.94752781   134.46241527
 Q    533 358 357     2.911405082534   142.93278931   121.68206644
 Q    534 533 358     1.555211313779    24.92850581   177.47930308
 Q    191  42  41     4.022853680921    75.73612549   288.53354975
 Q    536 191  42     3.057679661634    72.90221454   103.99785138
 Q    536 191  42     1.594216692214    59.78807832   124.53079494
 Q    349 348 347     3.755471150591    99.99790800   211.78016668
 Q    539 349 348     3.053004486450   160.73119526   123.84359203
 Q    539 349 348     1.624395218523   168.75802734    37.95678132
 Q    339 338 275     5.320074132060   143.84532663   351.88207583
 Q    542 339 338     2.941545539125    45.68755631   148.75197709
 Q    543 542 339     1.579815568828    23.31034794    13.03707393
 Q    220 218  89     3.911961318353    91.46126758   288.95820720
 Q    545 220 218     2.961147186523   147.80998836   262.91932567
 Q    545 220 218     1.603819821408   170.98104698   277.17365993
 Q    253 251  69     3.724678493424   107.17048989   215.56491596
 Q    548 253 251     3.005139918132   138.77013381   274.76815359
 Q    549 548 253     1.624834838346    23.36638645   206.15796993
 Q    355 353 354     3.604030274531   114.49731680   155.88191176
 Q    551 355 353     2.977203401188   138.87616376   293.59581342
 Q    552 551 355     1.595783930405    24.57464283   192.89600545
 Q    200 167 152     3.916978819162    68.32280418   130.69244568
 Q    554 200 167     2.874682799086   105.42759629    49.79469500
 Q    554 200 167     1.571543336349    82.96232334    38.98501275
 Q    397 396 395     3.582165178470    95.23786419   101.47926559
 Q    557 397 396     2.880577426757   124.10996224   267.12248431
 Q    558 557 397     1.577779868917    25.59666790   148.66012926
 Q    372 371 237     5.238155864541    77.93832398   304.54477417
 Q    560 372 371     2.846030449280    92.10584088   152.12438026
 Q    561 560 372     1.543109215015    25.75952600   335.89213729
 Q    414 413 317     4.294005030035   147.17289539   233.17031991
 Q    563 414 413     2.970057982632    75.26272523   292.61480004
 Q    563 414 413     1.613476459027    65.70275828   268.65859756
 Q    177 176 149     4.475141209865   121.11829872   190.31889687
 Q    566 177 176     2.816262604371    90.83610943   101.52973762
 Q    566 177 176     1.537777341198    66.63370547   114.11510806
 Q    483 482 358     4.223780987896   121.03551375    16.63516667
 Q    569 483 482     2.824555895440    98.61610488   199.20503781
 Q    569 483 482     1.565281955843    75.33529068   183.56179191
 Q    374 290  36     4.313752645361   128.46208064    79.44742538
 Q    572 374 290     2.875738514821    80.90855443   348.33238613
 Q    572 374 290     1.575854848803    59.85028898   334.40221535
 Q    367 365 245     3.812238537359   107.80958668     9.55661780
 Q    575 367 365     2.894737241420   161.59121106    41.01507443
 Q    575 367 365     1.575854848803   171.00667889   158.94307461
 Q    127 126 125     3.766722421434   105.90626931    93.46223900
 Q    578 127 126     2.766561641653   118.20290460   311.73980442
 Q    579 578 127     1.503609378676    26.23226541   188.35823840
 Q    560 372 371     4.669000476049   134.39010415   259.31492941
 Q    581 560 372     2.920284231901    73.70974706   353.73324763
 Q    582 581 560     1.573133163095    22.88383979   204.50227997
 Q     92  84  83     4.376868452220   147.53792124   113.58107192
 Q    584  92  84     2.879957507791   135.20799860   355.07135815
 Q    584  92  84     1.577553517884   162.90504296     5.15809011
 Q    535 534 533     3.476479816759    98.56940589   131.74938356
 Q    587 535 534     2.968374207978   134.35412438   287.77033452
 Q    588 587 535     1.555555704553    25.46540956   176.32683136
 Q    306 305 166     6.852960965157   129.49534837   104.84064134
 Q    590 306 305     2.903605866998   109.13060381    24.05600533
 Q    591 590 306     1.579476467711    23.54961896    62.58611843
 Q    521 473 159     4.415129868755   121.21101089   348.42084514
 Q    593 521 473     2.584783404633    80.14620181   252.99705395
 Q    594 593 521     1.470347804768    29.92168907    75.91409657
 Q    301 300 299     4.617162104806    92.33351614   278.02889941
 Q    596 301 300     2.977922995962   153.93906323   100.06468403
 Q    597 596 301     1.605043984098    22.77448945   203.03482201
 Q    319 317 228     4.365267369358    93.09392806   141.12511929
 Q    599 319 317     2.838869348669   148.18982283   302.74298027
 Q    600 599 319     1.528343392608    24.24670759   207.04687022
 Q    511 510 509     3.781483177776   106.43433586   118.81596432
 Q    602 511 510     3.013150395048   140.47690062    93.38515507
 Q    603 602 511     1.616572072456    21.58015305   205.75058293
 Q    437 351 350     5.563310089527   114.19227266    46.10722972
 Q    605 437 351     2.954990321248    82.91008271    89.59104564
 Q    606 605 437     1.579815568828    23.28401606   143.18127668
 Q    124 122  66     3.770418028024    99.72404506     7.14604826
 Q    608 124 122     2.930355365020   161.51415076   319.44641799
 Q    608 124 122     1.613365791551   165.46337889   221.75831469
 Q     86  50  29     4.218662815263   108.28779753   280.86983194
 Q    611  86  50     2.982895440378   144.42710524   230.27250127
 Q    612 611  86     1.624395218523    23.40593327   145.99223399
 Q    566 177 176     3.867480468114   110.72336881   289.39534040
 Q    614 566 177     2.858800280082    94.72619353   217.43094118
 Q    614 566 177     1.580267590459    83.36318784   193.57649181
 Q     48  47  18     4.002116954259   173.34530284    95.90880670
 Q    617  48  47     2.920589927998    71.13741283     0.47390237
 Q    618 617  48     1.597908437857    24.25357180   297.00310361
 Q    213 212 214     4.117565377943    85.84118769   291.54382594
 Q    620 213 212     2.943365990381   144.08490735   235.07843176
 Q    620 213 212     1.582187241675   148.64533359   193.35556805
 Q    464 201 200     3.820986990116    95.78946976   116.78095321
 Q    623 464 201     2.989950463401    79.73685115   127.41657190
 Q    624 623 464     1.609154787730    22.99951272    62.01918468
 Q    298 296 167     4.204757427182    85.25727136   304.48088089
 Q    626 298 296     3.029815065687   126.29632558   227.04087481
 Q    626 298 296     1.588943943909   139.87169864   202.44247774
 Q    136 135 134     4.256878143875   130.17826168   130.02382826
 Q    629 136 135     2.919550430676   148.22399055    47.08070198
 Q    629 136 135     1.583089801498   171.71014031    83.15754188
 Q    361 360 359     4.258010498687    96.33377018   134.19231403
 Q    632 361 360     2.819367530955   123.71376912     9.86769192
 Q    633 632 361     1.551878262755    26.71771501   181.44123917
 Q    250 249 248     3.967254878296   122.04261378   205.35925076
 Q    635 250 249     3.041578641017   136.69104082    22.12997601
 Q    636 635 250     1.637205327635    23.77656651   240.60609808

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 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
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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
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Atom 458Q    basis set group =>   4
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Atom 461Q    basis set group =>   4
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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
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Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
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Atom 478Q    basis set group =>   4
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Atom 480Q    basis set group =>   4
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Atom 482Q    basis set group =>   4
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Atom 485Q    basis set group =>   4
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Atom 490Q    basis set group =>   4
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Atom 492Q    basis set group =>   4
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Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
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Atom 502Q    basis set group =>   4
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Atom 511Q    basis set group =>   4
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Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
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Atom 523Q    basis set group =>   4
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Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
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Atom 528Q    basis set group =>   4
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Atom 530Q    basis set group =>   4
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Atom 532Q    basis set group =>   4
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Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
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Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    basis set group =>   4

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 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
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    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 final034.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    637
Number of basis functions                   ...   2772
Number of shells                            ...   1108
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            ...   2463
   # of shells in Aux-J                     ...    865
   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 = 1108
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 898
Organizing shell pair data                  ... done (  2.7 sec)
Shell pair information
Total number of shell pairs                 ...    614386
Shell pairs after pre-screening             ...    249030
Total number of primitive shell pairs       ...    864264
Primitive shell pairs kept                  ...    295765
          la=0 lb=0:  65966 shell pairs
          la=1 lb=0:  71490 shell pairs
          la=1 lb=1:  19375 shell pairs
          la=2 lb=0:  37176 shell pairs
          la=2 lb=1:  21067 shell pairs
          la=2 lb=2:   5575 shell pairs
          la=3 lb=0:  14570 shell pairs
          la=3 lb=1:   8488 shell pairs
          la=3 lb=2:   4393 shell pairs
          la=3 lb=3:    930 shell pairs

Calculating one electron integrals          ... done (  1.3 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.6 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5249.296719123810 Eh

SHARK setup successfully completed in   8.4 seconds

Maximum memory used throughout the entire GTOINT-calculation: 348.7 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       .... 2463
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final034.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  340
 Basis Dimension        Dim             .... 2562
 Nuclear Repulsion      ENuc            ....   5249.2967191238 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                        ... 2.113e-06
Time for diagonalization                   ...    1.075 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.217 sec
Total time needed                          ...    2.331 sec

Time for model grid setup =    2.007 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 (   2.4 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    339.973717402
     EX              =   -294.756530698
     EC              =    -11.619753309
     EX+EC           =   -306.376284007
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 (   7.5 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

General Integration Accuracy     IntAcc      ... 4.388
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... off
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   438074
Total number of batches                      ...     7023
Average number of points per batch           ...       62
Average number of grid points per atom       ...      688
Time for grid setup =    7.035 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                  ...    55692
Total number of batches                      ...     1088
Average number of points per batch           ...       51
Average number of grid points per atom       ...       87
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                  ...   121370
Total number of batches                      ...     2069
Average number of points per batch           ...       58
Average number of grid points per atom       ...      191
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                  ...   259315
Total number of batches                      ...     4219
Average number of points per batch           ...       61
Average number of grid points per atom       ...      407
UseSFitting                                  ... on

Time for X-Grid setup             =   12.956 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.207 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2695.4531318666   0.000000000000 2.00412095  0.00192214  0.3980925 0.7000
  1  -2696.9726636243  -1.519531757717 1.45804720  0.00140285  0.1577450 0.7000
                               ***Turning on DIIS***
  2  -2697.4549760356  -0.482312411223 0.77563278  0.00098319  0.0355249 0.0000
  3  -2698.3274574228  -0.872481387222 1.30143846  0.00122880  0.0919365 0.0000
  4  -2698.4916118237  -0.164154400922 0.28209340  0.00028815  0.0173674 0.0000
  5  -2698.4971387443  -0.005526920654 0.08755636  0.00007727  0.0049173 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  -2698.49750317  -0.0003644295  0.000160  0.000160  0.021828  0.000020
               *** Restarting incremental Fock matrix formation ***
  7  -2698.49753303  -0.0000298557  0.000079  0.000261  0.028387  0.000051
  8  -2698.49753537  -0.0000023391  0.000088  0.000087  0.005101  0.000010
  9  -2698.49754176  -0.0000063894  0.000016  0.000052  0.015685  0.000016
 10  -2698.49754184  -0.0000000788  0.000015  0.000012  0.002774  0.000003
 11  -2698.49754192  -0.0000000844  0.000004  0.000011  0.005064  0.000005
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -59.901646586 Eh
New exchange energy                            =    -59.901755991 Eh
Exchange energy change after final integration =     -0.000109405 Eh
Total energy after final integration           =  -2698.497651382 Eh
Final COS-X integration done in                =    84.944 sec

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

Total Energy       :        -2698.49765138 Eh          -73429.85420 eV

Components:
Nuclear Repulsion  :         5249.29671912 Eh          142840.62560 eV
Electronic Energy  :        -7947.79437051 Eh         -216270.47980 eV
One Electron Energy:       -14298.70863941 Eh         -389087.64291 eV
Two Electron Energy:         6350.91426891 Eh          172817.16311 eV
Max COSX asymmetry :            0.00001119 Eh               0.00030 eV

Virial components:
Potential Energy   :        -5209.96134092 Eh         -141770.25555 eV
Kinetic Energy     :         2511.46368954 Eh           68340.40135 eV
Virial Ratio       :            2.07447209


DFT components:
N(Alpha)           :      169.999843949003 electrons
N(Beta)            :      169.999843949003 electrons
N(Total)           :      339.999687898006 electrons
E(X)               :     -238.602016574417 Eh       
E(C)               :      -13.783933440693 Eh       
E(XC)              :     -252.385950015110 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -5.5499e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    6.2172e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.3215e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.4203e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.3307e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final034.orca.gbw) ****
             **** DENSITY final034.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final034.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final034.orca.gbw) ****
             **** DENSITY final034.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.166871      -521.5571 
   1   2.0000     -19.160320      -521.3788 
   2   2.0000     -19.153833      -521.2023 
   3   2.0000     -19.150372      -521.1081 
   4   2.0000     -19.146811      -521.0112 
   5   2.0000     -19.146516      -521.0032 
   6   2.0000     -19.144473      -520.9476 
   7   2.0000     -19.140790      -520.8474 
   8   2.0000     -19.140609      -520.8425 
   9   2.0000     -19.139566      -520.8141 
  10   2.0000     -19.138932      -520.7968 
  11   2.0000     -19.138149      -520.7755 
  12   2.0000     -19.135549      -520.7048 
  13   2.0000     -19.132835      -520.6309 
  14   2.0000     -19.128060      -520.5010 
  15   2.0000     -19.122439      -520.3480 
  16   2.0000     -19.121106      -520.3118 
  17   2.0000     -19.120042      -520.2828 
  18   2.0000     -19.119927      -520.2797 
  19   2.0000     -19.117288      -520.2079 
  20   2.0000     -19.116017      -520.1733 
  21   2.0000     -19.109338      -519.9915 
  22   2.0000     -19.109056      -519.9839 
  23   2.0000     -19.108352      -519.9647 
  24   2.0000     -19.105703      -519.8926 
  25   2.0000     -19.102044      -519.7930 
  26   2.0000     -19.088530      -519.4253 
  27   2.0000     -19.085611      -519.3459 
  28   2.0000     -19.074548      -519.0448 
  29   2.0000     -19.070219      -518.9270 
  30   2.0000     -19.054860      -518.5091 
  31   2.0000     -10.207604      -277.7630 
  32   2.0000     -10.203840      -277.6606 
  33   2.0000     -10.160684      -276.4863 
  34   2.0000     -10.158870      -276.4369 
  35   2.0000      -1.043158       -28.3858 
  36   2.0000      -1.042007       -28.3544 
  37   2.0000      -1.041620       -28.3439 
  38   2.0000      -1.034692       -28.1554 
  39   2.0000      -1.032814       -28.1043 
  40   2.0000      -1.031625       -28.0719 
  41   2.0000      -1.025456       -27.9041 
  42   2.0000      -1.025343       -27.9010 
  43   2.0000      -1.018824       -27.7236 
  44   2.0000      -1.018055       -27.7027 
  45   2.0000      -1.015985       -27.6464 
  46   2.0000      -1.011370       -27.5208 
  47   2.0000      -1.010536       -27.4981 
  48   2.0000      -1.009353       -27.4659 
  49   2.0000      -1.008676       -27.4475 
  50   2.0000      -1.007100       -27.4046 
  51   2.0000      -1.006271       -27.3820 
  52   2.0000      -1.004688       -27.3389 
  53   2.0000      -0.998402       -27.1679 
  54   2.0000      -0.997726       -27.1495 
  55   2.0000      -0.994766       -27.0690 
  56   2.0000      -0.993994       -27.0480 
  57   2.0000      -0.991996       -26.9936 
  58   2.0000      -0.991187       -26.9716 
  59   2.0000      -0.985346       -26.8126 
  60   2.0000      -0.983120       -26.7521 
  61   2.0000      -0.976822       -26.5807 
  62   2.0000      -0.973979       -26.5033 
  63   2.0000      -0.971832       -26.4449 
  64   2.0000      -0.935200       -25.4481 
  65   2.0000      -0.932942       -25.3866 
  66   2.0000      -0.786336       -21.3973 
  67   2.0000      -0.696331       -18.9481 
  68   2.0000      -0.638554       -17.3759 
  69   2.0000      -0.585299       -15.9268 
  70   2.0000      -0.577572       -15.7165 
  71   2.0000      -0.559496       -15.2247 
  72   2.0000      -0.555523       -15.1166 
  73   2.0000      -0.552992       -15.0477 
  74   2.0000      -0.546841       -14.8803 
  75   2.0000      -0.541491       -14.7347 
  76   2.0000      -0.541115       -14.7245 
  77   2.0000      -0.540445       -14.7063 
  78   2.0000      -0.535788       -14.5795 
  79   2.0000      -0.534162       -14.5353 
  80   2.0000      -0.532036       -14.4774 
  81   2.0000      -0.530556       -14.4372 
  82   2.0000      -0.528761       -14.3883 
  83   2.0000      -0.526186       -14.3183 
  84   2.0000      -0.525515       -14.3000 
  85   2.0000      -0.519823       -14.1451 
  86   2.0000      -0.518865       -14.1190 
  87   2.0000      -0.518467       -14.1082 
  88   2.0000      -0.516480       -14.0541 
  89   2.0000      -0.516186       -14.0461 
  90   2.0000      -0.510746       -13.8981 
  91   2.0000      -0.505103       -13.7445 
  92   2.0000      -0.503358       -13.6971 
  93   2.0000      -0.502612       -13.6768 
  94   2.0000      -0.502242       -13.6667 
  95   2.0000      -0.493919       -13.4402 
  96   2.0000      -0.489038       -13.3074 
  97   2.0000      -0.483800       -13.1649 
  98   2.0000      -0.483314       -13.1516 
  99   2.0000      -0.472566       -12.8592 
 100   2.0000      -0.454334       -12.3631 
 101   2.0000      -0.453348       -12.3362 
 102   2.0000      -0.444195       -12.0872 
 103   2.0000      -0.442132       -12.0310 
 104   2.0000      -0.440706       -11.9922 
 105   2.0000      -0.439773       -11.9668 
 106   2.0000      -0.436921       -11.8892 
 107   2.0000      -0.429322       -11.6824 
 108   2.0000      -0.426863       -11.6155 
 109   2.0000      -0.424394       -11.5483 
 110   2.0000      -0.416328       -11.3289 
 111   2.0000      -0.412949       -11.2369 
 112   2.0000      -0.410378       -11.1669 
 113   2.0000      -0.407333       -11.0841 
 114   2.0000      -0.406814       -11.0700 
 115   2.0000      -0.405361       -11.0304 
 116   2.0000      -0.402937       -10.9645 
 117   2.0000      -0.401288       -10.9196 
 118   2.0000      -0.400464       -10.8972 
 119   2.0000      -0.397155       -10.8071 
 120   2.0000      -0.396150       -10.7798 
 121   2.0000      -0.393791       -10.7156 
 122   2.0000      -0.390967       -10.6387 
 123   2.0000      -0.384895       -10.4735 
 124   2.0000      -0.383596       -10.4382 
 125   2.0000      -0.381854       -10.3908 
 126   2.0000      -0.380576       -10.3560 
 127   2.0000      -0.375886       -10.2284 
 128   2.0000      -0.371845       -10.1184 
 129   2.0000      -0.369189       -10.0461 
 130   2.0000      -0.367439        -9.9985 
 131   2.0000      -0.363371        -9.8878 
 132   2.0000      -0.355456        -9.6725 
 133   2.0000      -0.353141        -9.6095 
 134   2.0000      -0.350244        -9.5306 
 135   2.0000      -0.347432        -9.4541 
 136   2.0000      -0.346752        -9.4356 
 137   2.0000      -0.345357        -9.3976 
 138   2.0000      -0.341093        -9.2816 
 139   2.0000      -0.337541        -9.1850 
 140   2.0000      -0.336868        -9.1667 
 141   2.0000      -0.336548        -9.1579 
 142   2.0000      -0.335307        -9.1242 
 143   2.0000      -0.334000        -9.0886 
 144   2.0000      -0.327960        -8.9243 
 145   2.0000      -0.327548        -8.9130 
 146   2.0000      -0.326235        -8.8773 
 147   2.0000      -0.325055        -8.8452 
 148   2.0000      -0.324099        -8.8192 
 149   2.0000      -0.323975        -8.8158 
 150   2.0000      -0.323020        -8.7898 
 151   2.0000      -0.322143        -8.7659 
 152   2.0000      -0.315746        -8.5919 
 153   2.0000      -0.313560        -8.5324 
 154   2.0000      -0.312953        -8.5159 
 155   2.0000      -0.308641        -8.3986 
 156   2.0000      -0.307330        -8.3629 
 157   2.0000      -0.307012        -8.3542 
 158   2.0000      -0.303572        -8.2606 
 159   2.0000      -0.302142        -8.2217 
 160   2.0000      -0.300526        -8.1777 
 161   2.0000      -0.299894        -8.1605 
 162   2.0000      -0.288487        -7.8501 
 163   2.0000      -0.285179        -7.7601 
 164   2.0000      -0.281003        -7.6465 
 165   2.0000      -0.278339        -7.5740 
 166   2.0000      -0.272469        -7.4143 
 167   2.0000      -0.271132        -7.3779 
 168   2.0000      -0.266531        -7.2527 
 169   2.0000      -0.251909        -6.8548 
 170   0.0000      -0.024248        -0.6598 
 171   0.0000      -0.020131        -0.5478 
 172   0.0000      -0.004581        -0.1247 
 173   0.0000       0.003389         0.0922 
 174   0.0000       0.008785         0.2391 
 175   0.0000       0.018100         0.4925 
 176   0.0000       0.020196         0.5496 
 177   0.0000       0.024491         0.6664 
 178   0.0000       0.026690         0.7263 
 179   0.0000       0.030999         0.8435 
 180   0.0000       0.039578         1.0770 
 181   0.0000       0.046173         1.2564 
 182   0.0000       0.047980         1.3056 
 183   0.0000       0.049154         1.3376 
 184   0.0000       0.050506         1.3743 
 185   0.0000       0.058845         1.6013 
 186   0.0000       0.061642         1.6774 
 187   0.0000       0.063358         1.7241 
 188   0.0000       0.065842         1.7917 
 189   0.0000       0.070642         1.9223 
 190   0.0000       0.072806         1.9812 
 191   0.0000       0.078999         2.1497 
 192   0.0000       0.079766         2.1705 
 193   0.0000       0.082418         2.2427 
 194   0.0000       0.085438         2.3249 
 195   0.0000       0.085893         2.3373 
 196   0.0000       0.090061         2.4507 
 197   0.0000       0.091507         2.4900 
 198   0.0000       0.094640         2.5753 
 199   0.0000       0.097692         2.6583 
 200   0.0000       0.098517         2.6808 
 201   0.0000       0.101203         2.7539 
 202   0.0000       0.102835         2.7983 
 203   0.0000       0.105329         2.8662 
 204   0.0000       0.107466         2.9243 
 205   0.0000       0.108765         2.9597 
 206   0.0000       0.111405         3.0315 
 207   0.0000       0.111540         3.0352 
 208   0.0000       0.112994         3.0747 
 209   0.0000       0.117026         3.1845 
 210   0.0000       0.119494         3.2516 
 211   0.0000       0.119882         3.2622 
 212   0.0000       0.122408         3.3309 
 213   0.0000       0.124202         3.3797 
 214   0.0000       0.126523         3.4429 
 215   0.0000       0.127009         3.4561 
 216   0.0000       0.127853         3.4791 
 217   0.0000       0.130606         3.5540 
 218   0.0000       0.131717         3.5842 
 219   0.0000       0.133158         3.6234 
 220   0.0000       0.135533         3.6881 
 221   0.0000       0.137296         3.7360 
 222   0.0000       0.140021         3.8102 
 223   0.0000       0.142192         3.8692 
 224   0.0000       0.144120         3.9217 
 225   0.0000       0.145165         3.9501 
 226   0.0000       0.146966         3.9991 
 227   0.0000       0.148912         4.0521 
 228   0.0000       0.151126         4.1124 
 229   0.0000       0.153049         4.1647 
 230   0.0000       0.154410         4.2017 
 231   0.0000       0.154484         4.2037 
 232   0.0000       0.155912         4.2426 
 233   0.0000       0.156424         4.2565 
 234   0.0000       0.158078         4.3015 
 235   0.0000       0.159177         4.3314 
 236   0.0000       0.162793         4.4298 
 237   0.0000       0.163676         4.4538 
 238   0.0000       0.164968         4.4890 
 239   0.0000       0.166334         4.5262 
 240   0.0000       0.167529         4.5587 
 241   0.0000       0.169193         4.6040 
 242   0.0000       0.169649         4.6164 
 243   0.0000       0.171275         4.6606 
 244   0.0000       0.174571         4.7503 
 245   0.0000       0.175476         4.7749 
 246   0.0000       0.177294         4.8244 
 247   0.0000       0.177590         4.8325 
 248   0.0000       0.179561         4.8861 
 249   0.0000       0.181613         4.9419 
 250   0.0000       0.183242         4.9863 
 251   0.0000       0.184802         5.0287 
 252   0.0000       0.186475         5.0742 
 253   0.0000       0.187888         5.1127 
 254   0.0000       0.190393         5.1809 
 255   0.0000       0.191320         5.2061 
 256   0.0000       0.192195         5.2299 
 257   0.0000       0.193791         5.2733 
 258   0.0000       0.195951         5.3321 
 259   0.0000       0.197144         5.3646 
 260   0.0000       0.198925         5.4130 
 261   0.0000       0.199206         5.4207 
 262   0.0000       0.200616         5.4590 
 263   0.0000       0.201655         5.4873 
 264   0.0000       0.203675         5.5423 
 265   0.0000       0.205937         5.6038 
 266   0.0000       0.206465         5.6182 
 267   0.0000       0.207392         5.6434 
 268   0.0000       0.210172         5.7191 
 269   0.0000       0.210460         5.7269 
 270   0.0000       0.212355         5.7785 
 271   0.0000       0.213450         5.8083 
 272   0.0000       0.214512         5.8372 
 273   0.0000       0.215930         5.8758 
 274   0.0000       0.217997         5.9320 
 275   0.0000       0.220366         5.9965 
 276   0.0000       0.222317         6.0495 
 277   0.0000       0.223434         6.0799 
 278   0.0000       0.225400         6.1334 
 279   0.0000       0.227308         6.1854 
 280   0.0000       0.228316         6.2128 
 281   0.0000       0.230107         6.2615 
 282   0.0000       0.230469         6.2714 
 283   0.0000       0.231616         6.3026 
 284   0.0000       0.232913         6.3379 
 285   0.0000       0.233847         6.3633 
 286   0.0000       0.235759         6.4153 
 287   0.0000       0.237645         6.4666 
 288   0.0000       0.238734         6.4963 
 289   0.0000       0.241331         6.5670 
 290   0.0000       0.243681         6.6309 
 291   0.0000       0.245250         6.6736 
 292   0.0000       0.245916         6.6917 
 293   0.0000       0.248047         6.7497 
 294   0.0000       0.248974         6.7749 
 295   0.0000       0.251360         6.8399 
 296   0.0000       0.253782         6.9058 
 297   0.0000       0.254716         6.9312 
 298   0.0000       0.256378         6.9764 
 299   0.0000       0.258932         7.0459 
 300   0.0000       0.260631         7.0921 
 301   0.0000       0.262083         7.1316 
 302   0.0000       0.263111         7.1596 
 303   0.0000       0.264043         7.1850 
 304   0.0000       0.267459         7.2779 
 305   0.0000       0.268442         7.3047 
 306   0.0000       0.269210         7.3256 
 307   0.0000       0.271667         7.3924 
 308   0.0000       0.272711         7.4208 
 309   0.0000       0.274558         7.4711 
 310   0.0000       0.277399         7.5484 
 311   0.0000       0.277989         7.5645 
 312   0.0000       0.279384         7.6024 
 313   0.0000       0.282656         7.6915 
 314   0.0000       0.284454         7.7404 
 315   0.0000       0.285465         7.7679 
 316   0.0000       0.286700         7.8015 
 317   0.0000       0.288233         7.8432 
 318   0.0000       0.290919         7.9163 
 319   0.0000       0.292502         7.9594 
 320   0.0000       0.293738         7.9930 
 321   0.0000       0.296107         8.0575 
 322   0.0000       0.296624         8.0716 
 323   0.0000       0.298180         8.1139 
 324   0.0000       0.299976         8.1628 
 325   0.0000       0.302331         8.2269 
 326   0.0000       0.306842         8.3496 
 327   0.0000       0.307232         8.3602 
 328   0.0000       0.309584         8.4242 
 329   0.0000       0.311204         8.4683 
 330   0.0000       0.311928         8.4880 
 331   0.0000       0.314103         8.5472 
 332   0.0000       0.315994         8.5986 
 333   0.0000       0.318494         8.6667 
 334   0.0000       0.319400         8.6913 
 335   0.0000       0.320367         8.7176 
 336   0.0000       0.322638         8.7794 
 337   0.0000       0.325054         8.8452 
 338   0.0000       0.328438         8.9373 
 339   0.0000       0.329206         8.9581 
 340   0.0000       0.329760         8.9732 
 341   0.0000       0.332984         9.0610 
 342   0.0000       0.334339         9.0978 
 343   0.0000       0.335646         9.1334 
 344   0.0000       0.337177         9.1751 
 345   0.0000       0.340061         9.2535 
 346   0.0000       0.341981         9.3058 
 347   0.0000       0.345807         9.4099 
 348   0.0000       0.348100         9.4723 
 349   0.0000       0.350470         9.5368 
 350   0.0000       0.352819         9.6007 
 351   0.0000       0.353781         9.6269 
 352   0.0000       0.355558         9.6752 
 353   0.0000       0.358600         9.7580 
 354   0.0000       0.359727         9.7887 
 355   0.0000       0.361756         9.8439 
 356   0.0000       0.363588         9.8937 
 357   0.0000       0.366060         9.9610 
 358   0.0000       0.367246         9.9933 
 359   0.0000       0.371340        10.1047 
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 843   0.0000       1.411832        38.4179 
 844   0.0000       1.416000        38.5313 
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 1250   0.0000       2.390668        65.0534 
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 1689   0.0000       4.081062       111.0513 
 1690   0.0000       4.082269       111.0842 
 1691   0.0000       4.083086       111.1064 
 1692   0.0000       4.085842       111.1814 
 1693   0.0000       4.088802       111.2620 
 1694   0.0000       4.094413       111.4146 
 1695   0.0000       4.095602       111.4470 
 1696   0.0000       4.097964       111.5113 
 1697   0.0000       4.099663       111.5575 
 1698   0.0000       4.100391       111.5773 
 1699   0.0000       4.103251       111.6551 
 1700   0.0000       4.106160       111.7343 
 1701   0.0000       4.107000       111.7572 
 1702   0.0000       4.111051       111.8674 
 1703   0.0000       4.112958       111.9193 
 1704   0.0000       4.115527       111.9892 
 1705   0.0000       4.116367       112.0120 
 1706   0.0000       4.118077       112.0586 
 1707   0.0000       4.120449       112.1231 
 1708   0.0000       4.123098       112.1952 
 1709   0.0000       4.125180       112.2519 
 1710   0.0000       4.128503       112.3423 
 1711   0.0000       4.128587       112.3446 
 1712   0.0000       4.131732       112.4302 
 1713   0.0000       4.135799       112.5408 
 1714   0.0000       4.136543       112.5611 
 1715   0.0000       4.137988       112.6004 
 1716   0.0000       4.141189       112.6875 
 1717   0.0000       4.144953       112.7899 
 1718   0.0000       4.147018       112.8461 
 1719   0.0000       4.150238       112.9337 
 1720   0.0000       4.151201       112.9599 
 1721   0.0000       4.151404       112.9654 
 1722   0.0000       4.154785       113.0575 
 1723   0.0000       4.156749       113.1109 
 1724   0.0000       4.158923       113.1701 
 1725   0.0000       4.161866       113.2501 
 1726   0.0000       4.163708       113.3002 
 1727   0.0000       4.164743       113.3284 
 1728   0.0000       4.168181       113.4220 
 1729   0.0000       4.171372       113.5088 
 1730   0.0000       4.174006       113.5805 
 1731   0.0000       4.176554       113.6498 
 1732   0.0000       4.179762       113.7371 
 1733   0.0000       4.181271       113.7782 
 1734   0.0000       4.183484       113.8384 
 1735   0.0000       4.183949       113.8511 
 1736   0.0000       4.186763       113.9276 
 1737   0.0000       4.189300       113.9966 
 1738   0.0000       4.190855       114.0390 
 1739   0.0000       4.194468       114.1373 
 1740   0.0000       4.195808       114.1737 
 1741   0.0000       4.196710       114.1983 
 1742   0.0000       4.200450       114.3000 
 1743   0.0000       4.203027       114.3702 
 1744   0.0000       4.204933       114.4221 
 1745   0.0000       4.208063       114.5072 
 1746   0.0000       4.211661       114.6051 
 1747   0.0000       4.215230       114.7022 
 1748   0.0000       4.216544       114.7380 
 1749   0.0000       4.219112       114.8079 
 1750   0.0000       4.220648       114.8497 
 1751   0.0000       4.224414       114.9521 
 1752   0.0000       4.229127       115.0804 
 1753   0.0000       4.232778       115.1798 
 1754   0.0000       4.234466       115.2257 
 1755   0.0000       4.239305       115.3574 
 1756   0.0000       4.242398       115.4415 
 1757   0.0000       4.245082       115.5146 
 1758   0.0000       4.246060       115.5412 
 1759   0.0000       4.251808       115.6976 
 1760   0.0000       4.255510       115.7983 
 1761   0.0000       4.257943       115.8645 
 1762   0.0000       4.259291       115.9012 
 1763   0.0000       4.262489       115.9882 
 1764   0.0000       4.264476       116.0423 
 1765   0.0000       4.265859       116.0799 
 1766   0.0000       4.268949       116.1640 
 1767   0.0000       4.272362       116.2569 
 1768   0.0000       4.276411       116.3671 
 1769   0.0000       4.279767       116.4584 
 1770   0.0000       4.281991       116.5189 
 1771   0.0000       4.285000       116.6008 
 1772   0.0000       4.289939       116.7352 
 1773   0.0000       4.293579       116.8342 
 1774   0.0000       4.296434       116.9119 
 1775   0.0000       4.297861       116.9507 
 1776   0.0000       4.299177       116.9865 
 1777   0.0000       4.307495       117.2129 
 1778   0.0000       4.311133       117.3119 
 1779   0.0000       4.312872       117.3592 
 1780   0.0000       4.316093       117.4469 
 1781   0.0000       4.317578       117.4873 
 1782   0.0000       4.320651       117.5709 
 1783   0.0000       4.320827       117.5757 
 1784   0.0000       4.327713       117.7631 
 1785   0.0000       4.333084       117.9092 
 1786   0.0000       4.335659       117.9793 
 1787   0.0000       4.338302       118.0512 
 1788   0.0000       4.340905       118.1220 
 1789   0.0000       4.346242       118.2673 
 1790   0.0000       4.350254       118.3764 
 1791   0.0000       4.351606       118.4132 
 1792   0.0000       4.355998       118.5327 
 1793   0.0000       4.362134       118.6997 
 1794   0.0000       4.363857       118.7466 
 1795   0.0000       4.367876       118.8559 
 1796   0.0000       4.372145       118.9721 
 1797   0.0000       4.373564       119.0107 
 1798   0.0000       4.378592       119.1476 
 1799   0.0000       4.380285       119.1936 
 1800   0.0000       4.383138       119.2713 
 1801   0.0000       4.388644       119.4211 
 1802   0.0000       4.389862       119.4542 
 1803   0.0000       4.393225       119.5457 
 1804   0.0000       4.396944       119.6469 
 1805   0.0000       4.402709       119.8038 
 1806   0.0000       4.408916       119.9727 
 1807   0.0000       4.413370       120.0939 
 1808   0.0000       4.415958       120.1643 
 1809   0.0000       4.418296       120.2279 
 1810   0.0000       4.427077       120.4669 
 1811   0.0000       4.427822       120.4872 
 1812   0.0000       4.434149       120.6593 
 1813   0.0000       4.438853       120.7873 
 1814   0.0000       4.442378       120.8833 
 1815   0.0000       4.445604       120.9710 
 1816   0.0000       4.449299       121.0716 
 1817   0.0000       4.454927       121.2247 
 1818   0.0000       4.460643       121.3803 
 1819   0.0000       4.462429       121.4289 
 1820   0.0000       4.464880       121.4956 
 1821   0.0000       4.471331       121.6711 
 1822   0.0000       4.475885       121.7950 
 1823   0.0000       4.478611       121.8692 
 1824   0.0000       4.481770       121.9552 
 1825   0.0000       4.494202       122.2934 
 1826   0.0000       4.495240       122.3217 
 1827   0.0000       4.499356       122.4337 
 1828   0.0000       4.506944       122.6402 
 1829   0.0000       4.509899       122.7206 
 1830   0.0000       4.512350       122.7873 
 1831   0.0000       4.517462       122.9264 
 1832   0.0000       4.530111       123.2706 
 1833   0.0000       4.531652       123.3125 
 1834   0.0000       4.532596       123.3382 
 1835   0.0000       4.533970       123.3756 
 1836   0.0000       4.536420       123.4423 
 1837   0.0000       4.543508       123.6351 
 1838   0.0000       4.551064       123.8407 
 1839   0.0000       4.555140       123.9516 
 1840   0.0000       4.555822       123.9702 
 1841   0.0000       4.563199       124.1709 
 1842   0.0000       4.572961       124.4366 
 1843   0.0000       4.573984       124.4644 
 1844   0.0000       4.582930       124.7079 
 1845   0.0000       4.589852       124.8962 
 1846   0.0000       4.593890       125.0061 
 1847   0.0000       4.601520       125.2137 
 1848   0.0000       4.607476       125.3758 
 1849   0.0000       4.610751       125.4649 
 1850   0.0000       4.616028       125.6085 
 1851   0.0000       4.619598       125.7057 
 1852   0.0000       4.630244       125.9954 
 1853   0.0000       4.634396       126.1083 
 1854   0.0000       4.635482       126.1379 
 1855   0.0000       4.641457       126.3005 
 1856   0.0000       4.646487       126.4373 
 1857   0.0000       4.651384       126.5706 
 1858   0.0000       4.651537       126.5748 
 1859   0.0000       4.657420       126.7348 
 1860   0.0000       4.662855       126.8827 
 1861   0.0000       4.669141       127.0538 
 1862   0.0000       4.673486       127.1720 
 1863   0.0000       4.677519       127.2818 
 1864   0.0000       4.684081       127.4603 
 1865   0.0000       4.693608       127.7196 
 1866   0.0000       4.695505       127.7712 
 1867   0.0000       4.700083       127.8958 
 1868   0.0000       4.707239       128.0905 
 1869   0.0000       4.711068       128.1947 
 1870   0.0000       4.714230       128.2807 
 1871   0.0000       4.719261       128.4176 
 1872   0.0000       4.720042       128.4389 
 1873   0.0000       4.720659       128.4557 
 1874   0.0000       4.725380       128.5841 
 1875   0.0000       4.727518       128.6423 
 1876   0.0000       4.729695       128.7015 
 1877   0.0000       4.732150       128.7684 
 1878   0.0000       4.733872       128.8152 
 1879   0.0000       4.737604       128.9167 
 1880   0.0000       4.741038       129.0102 
 1881   0.0000       4.743736       129.0836 
 1882   0.0000       4.746939       129.1708 
 1883   0.0000       4.748093       129.2022 
 1884   0.0000       4.751811       129.3033 
 1885   0.0000       4.753559       129.3509 
 1886   0.0000       4.756427       129.4290 
 1887   0.0000       4.761571       129.5689 
 1888   0.0000       4.762911       129.6054 
 1889   0.0000       4.763449       129.6200 
 1890   0.0000       4.764947       129.6608 
 1891   0.0000       4.768972       129.7703 
 1892   0.0000       4.771459       129.8380 
 1893   0.0000       4.773561       129.8952 
 1894   0.0000       4.777494       130.0022 
 1895   0.0000       4.777867       130.0124 
 1896   0.0000       4.781130       130.1012 
 1897   0.0000       4.785666       130.2246 
 1898   0.0000       4.789777       130.3365 
 1899   0.0000       4.791261       130.3768 
 1900   0.0000       4.795012       130.4789 
 1901   0.0000       4.797411       130.5442 
 1902   0.0000       4.800865       130.6382 
 1903   0.0000       4.802209       130.6747 
 1904   0.0000       4.802994       130.6961 
 1905   0.0000       4.808653       130.8501 
 1906   0.0000       4.811335       130.9231 
 1907   0.0000       4.813422       130.9799 
 1908   0.0000       4.816410       131.0612 
 1909   0.0000       4.818842       131.1274 
 1910   0.0000       4.822445       131.2254 
 1911   0.0000       4.824529       131.2821 
 1912   0.0000       4.827386       131.3599 
 1913   0.0000       4.829361       131.4136 
 1914   0.0000       4.834721       131.5594 
 1915   0.0000       4.836011       131.5946 
 1916   0.0000       4.840081       131.7053 
 1917   0.0000       4.843674       131.8031 
 1918   0.0000       4.844582       131.8278 
 1919   0.0000       4.846876       131.8902 
 1920   0.0000       4.851008       132.0026 
 1921   0.0000       4.852545       132.0445 
 1922   0.0000       4.859161       132.2245 
 1923   0.0000       4.861369       132.2846 
 1924   0.0000       4.867260       132.4449 
 1925   0.0000       4.871371       132.5567 
 1926   0.0000       4.872792       132.5954 
 1927   0.0000       4.876479       132.6957 
 1928   0.0000       4.878214       132.7430 
 1929   0.0000       4.881189       132.8239 
 1930   0.0000       4.881598       132.8350 
 1931   0.0000       4.888399       133.0201 
 1932   0.0000       4.890409       133.0748 
 1933   0.0000       4.892835       133.1408 
 1934   0.0000       4.895368       133.2097 
 1935   0.0000       4.895899       133.2242 
 1936   0.0000       4.900773       133.3568 
 1937   0.0000       4.902864       133.4137 
 1938   0.0000       4.906031       133.4999 
 1939   0.0000       4.907245       133.5329 
 1940   0.0000       4.911383       133.6455 
 1941   0.0000       4.916110       133.7742 
 1942   0.0000       4.917554       133.8134 
 1943   0.0000       4.920549       133.8950 
 1944   0.0000       4.922411       133.9456 
 1945   0.0000       4.925281       134.0237 
 1946   0.0000       4.929272       134.1323 
 1947   0.0000       4.931510       134.1932 
 1948   0.0000       4.931751       134.1998 
 1949   0.0000       4.935300       134.2963 
 1950   0.0000       4.937956       134.3686 
 1951   0.0000       4.942771       134.4996 
 1952   0.0000       4.947211       134.6205 
 1953   0.0000       4.949861       134.6926 
 1954   0.0000       4.951060       134.7252 
 1955   0.0000       4.951894       134.7479 
 1956   0.0000       4.957833       134.9095 
 1957   0.0000       4.960614       134.9852 
 1958   0.0000       4.964432       135.0891 
 1959   0.0000       4.971996       135.2949 
 1960   0.0000       4.974575       135.3651 
 1961   0.0000       4.978980       135.4849 
 1962   0.0000       4.981617       135.5567 
 1963   0.0000       4.983926       135.6195 
 1964   0.0000       4.987624       135.7202 
 1965   0.0000       4.991601       135.8284 
 1966   0.0000       4.993807       135.8884 
 1967   0.0000       4.996262       135.9552 
 1968   0.0000       5.005669       136.2112 
 1969   0.0000       5.009611       136.3185 
 1970   0.0000       5.010845       136.3520 
 1971   0.0000       5.015657       136.4830 
 1972   0.0000       5.018343       136.5561 
 1973   0.0000       5.020466       136.6138 
 1974   0.0000       5.028858       136.8422 
 1975   0.0000       5.035204       137.0149 
 1976   0.0000       5.035919       137.0343 
 1977   0.0000       5.040048       137.1467 
 1978   0.0000       5.046305       137.3169 
 1979   0.0000       5.053067       137.5009 
 1980   0.0000       5.056544       137.5955 
 1981   0.0000       5.060095       137.6922 
 1982   0.0000       5.061235       137.7232 
 1983   0.0000       5.066311       137.8613 
 1984   0.0000       5.071432       138.0007 
 1985   0.0000       5.076170       138.1296 
 1986   0.0000       5.079187       138.2117 
 1987   0.0000       5.083778       138.3366 
 1988   0.0000       5.090344       138.5153 
 1989   0.0000       5.092690       138.5791 
 1990   0.0000       5.096079       138.6714 
 1991   0.0000       5.099235       138.7572 
 1992   0.0000       5.104828       138.9094 
 1993   0.0000       5.105700       138.9332 
 1994   0.0000       5.108461       139.0083 
 1995   0.0000       5.111837       139.1001 
 1996   0.0000       5.116792       139.2350 
 1997   0.0000       5.122459       139.3892 
 1998   0.0000       5.130299       139.6025 
 1999   0.0000       5.133091       139.6785 
 2000   0.0000       5.135936       139.7559 
 2001   0.0000       5.139508       139.8531 
 2002   0.0000       5.142619       139.9378 
 2003   0.0000       5.145829       140.0251 
 2004   0.0000       5.150887       140.1628 
 2005   0.0000       5.154289       140.2553 
 2006   0.0000       5.158054       140.3578 
 2007   0.0000       5.170301       140.6911 
 2008   0.0000       5.175593       140.8351 
 2009   0.0000       5.176466       140.8588 
 2010   0.0000       5.187101       141.1482 
 2011   0.0000       5.189729       141.2197 
 2012   0.0000       5.194701       141.3550 
 2013   0.0000       5.201556       141.5415 
 2014   0.0000       5.209613       141.7608 
 2015   0.0000       5.211966       141.8248 
 2016   0.0000       5.213528       141.8673 
 2017   0.0000       5.223210       142.1308 
 2018   0.0000       5.225864       142.2030 
 2019   0.0000       5.233117       142.4003 
 2020   0.0000       5.238828       142.5558 
 2021   0.0000       5.242770       142.6630 
 2022   0.0000       5.255513       143.0098 
 2023   0.0000       5.256864       143.0465 
 2024   0.0000       5.259108       143.1076 
 2025   0.0000       5.267314       143.3309 
 2026   0.0000       5.268125       143.3530 
 2027   0.0000       5.274824       143.5353 
 2028   0.0000       5.277537       143.6091 
 2029   0.0000       5.286860       143.8628 
 2030   0.0000       5.290262       143.9553 
 2031   0.0000       5.293338       144.0390 
 2032   0.0000       5.298140       144.1697 
 2033   0.0000       5.308316       144.4466 
 2034   0.0000       5.309952       144.4912 
 2035   0.0000       5.313661       144.5921 
 2036   0.0000       5.318825       144.7326 
 2037   0.0000       5.320934       144.7900 
 2038   0.0000       5.323539       144.8608 
 2039   0.0000       5.330560       145.0519 
 2040   0.0000       5.331814       145.0860 
 2041   0.0000       5.348227       145.5327 
 2042   0.0000       5.349277       145.5612 
 2043   0.0000       5.354030       145.6906 
 2044   0.0000       5.367142       146.0474 
 2045   0.0000       5.371314       146.1609 
 2046   0.0000       5.380379       146.4076 
 2047   0.0000       5.394008       146.7784 
 2048   0.0000       5.398350       146.8966 
 2049   0.0000       5.403789       147.0446 
 2050   0.0000       5.405570       147.0930 
 2051   0.0000       5.414238       147.3289 
 2052   0.0000       5.419901       147.4830 
 2053   0.0000       5.424166       147.5991 
 2054   0.0000       5.428935       147.7288 
 2055   0.0000       5.435749       147.9142 
 2056   0.0000       5.454514       148.4249 
 2057   0.0000       5.476377       149.0198 
 2058   0.0000       5.488285       149.3438 
 2059   0.0000       5.509069       149.9094 
 2060   0.0000       5.516814       150.1201 
 2061   0.0000       5.526312       150.3786 
 2062   0.0000       5.529931       150.4771 
 2063   0.0000       5.534407       150.5989 
 2064   0.0000       5.546379       150.9247 
 2065   0.0000       5.548652       150.9865 
 2066   0.0000       5.559396       151.2789 
 2067   0.0000       5.572906       151.6465 
 2068   0.0000       5.580233       151.8459 
 2069   0.0000       5.595296       152.2558 
 2070   0.0000       5.601165       152.4154 
 2071   0.0000       5.622266       152.9896 
 2072   0.0000       5.633757       153.3023 
 2073   0.0000       5.647035       153.6636 
 2074   0.0000       5.651803       153.7934 
 2075   0.0000       5.660944       154.0421 
 2076   0.0000       5.665432       154.1642 
 2077   0.0000       5.671252       154.3226 
 2078   0.0000       5.680254       154.5676 
 2079   0.0000       5.681621       154.6048 
 2080   0.0000       5.691775       154.8811 
 2081   0.0000       5.713644       155.4762 
 2082   0.0000       5.726909       155.8371 
 2083   0.0000       5.736846       156.1075 
 2084   0.0000       5.737580       156.1275 
 2085   0.0000       5.747725       156.4035 
 2086   0.0000       5.760880       156.7615 
 2087   0.0000       5.765297       156.8817 
 2088   0.0000       5.775065       157.1475 
 2089   0.0000       5.793512       157.6495 
 2090   0.0000       5.795531       157.7044 
 2091   0.0000       5.803080       157.9098 
 2092   0.0000       5.804218       157.9408 
 2093   0.0000       5.808394       158.0544 
 2094   0.0000       5.813481       158.1928 
 2095   0.0000       5.820951       158.3961 
 2096   0.0000       5.832420       158.7082 
 2097   0.0000       5.838669       158.8783 
 2098   0.0000       5.842162       158.9733 
 2099   0.0000       5.862970       159.5395 
 2100   0.0000       5.870774       159.7519 
 2101   0.0000       5.884603       160.1282 
 2102   0.0000       5.891367       160.3123 
 2103   0.0000       5.902526       160.6159 
 2104   0.0000       5.915523       160.9696 
 2105   0.0000       5.918498       161.0505 
 2106   0.0000       5.927412       161.2931 
 2107   0.0000       5.933460       161.4576 
 2108   0.0000       5.942263       161.6972 
 2109   0.0000       5.946138       161.8026 
 2110   0.0000       5.957803       162.1201 
 2111   0.0000       5.969973       162.4512 
 2112   0.0000       5.972618       162.5232 
 2113   0.0000       5.976447       162.6274 
 2114   0.0000       5.982654       162.7963 
 2115   0.0000       5.990801       163.0180 
 2116   0.0000       6.005122       163.4077 
 2117   0.0000       6.008694       163.5049 
 2118   0.0000       6.015711       163.6958 
 2119   0.0000       6.019257       163.7923 
 2120   0.0000       6.021053       163.8412 
 2121   0.0000       6.034253       164.2004 
 2122   0.0000       6.039088       164.3319 
 2123   0.0000       6.040600       164.3731 
 2124   0.0000       6.048213       164.5802 
 2125   0.0000       6.049474       164.6146 
 2126   0.0000       6.058472       164.8594 
 2127   0.0000       6.060955       164.9270 
 2128   0.0000       6.065375       165.0473 
 2129   0.0000       6.069474       165.1588 
 2130   0.0000       6.070660       165.1911 
 2131   0.0000       6.072753       165.2480 
 2132   0.0000       6.077113       165.3666 
 2133   0.0000       6.078735       165.4108 
 2134   0.0000       6.084522       165.5682 
 2135   0.0000       6.090797       165.7390 
 2136   0.0000       6.099376       165.9725 
 2137   0.0000       6.101567       166.0321 
 2138   0.0000       6.103035       166.0720 
 2139   0.0000       6.107394       166.1906 
 2140   0.0000       6.112061       166.3176 
 2141   0.0000       6.114318       166.3790 
 2142   0.0000       6.118097       166.4819 
 2143   0.0000       6.122068       166.5900 
 2144   0.0000       6.128719       166.7709 
 2145   0.0000       6.133927       166.9127 
 2146   0.0000       6.134763       166.9354 
 2147   0.0000       6.138870       167.0471 
 2148   0.0000       6.141290       167.1130 
 2149   0.0000       6.147647       167.2860 
 2150   0.0000       6.149203       167.3283 
 2151   0.0000       6.168511       167.8537 
 2152   0.0000       6.171832       167.9441 
 2153   0.0000       6.175001       168.0303 
 2154   0.0000       6.178537       168.1265 
 2155   0.0000       6.194711       168.5667 
 2156   0.0000       6.197376       168.6392 
 2157   0.0000       6.202357       168.7747 
 2158   0.0000       6.203738       168.8123 
 2159   0.0000       6.217794       169.1948 
 2160   0.0000       6.220156       169.2590 
 2161   0.0000       6.224049       169.3650 
 2162   0.0000       6.231381       169.5645 
 2163   0.0000       6.241990       169.8532 
 2164   0.0000       6.253161       170.1572 
 2165   0.0000       6.259376       170.3263 
 2166   0.0000       6.262472       170.4105 
 2167   0.0000       6.265874       170.5031 
 2168   0.0000       6.270830       170.6379 
 2169   0.0000       6.276954       170.8046 
 2170   0.0000       6.277322       170.8146 
 2171   0.0000       6.281290       170.9226 
 2172   0.0000       6.290552       171.1746 
 2173   0.0000       6.298540       171.3920 
 2174   0.0000       6.306535       171.6095 
 2175   0.0000       6.310958       171.7299 
 2176   0.0000       6.312936       171.7837 
 2177   0.0000       6.320175       171.9807 
 2178   0.0000       6.327492       172.1798 
 2179   0.0000       6.330920       172.2731 
 2180   0.0000       6.336932       172.4367 
 2181   0.0000       6.344792       172.6506 
 2182   0.0000       6.356276       172.9631 
 2183   0.0000       6.359288       173.0450 
 2184   0.0000       6.366182       173.2326 
 2185   0.0000       6.370929       173.3618 
 2186   0.0000       6.380618       173.6254 
 2187   0.0000       6.392259       173.9422 
 2188   0.0000       6.396938       174.0695 
 2189   0.0000       6.402312       174.2158 
 2190   0.0000       6.402605       174.2237 
 2191   0.0000       6.406494       174.3296 
 2192   0.0000       6.414769       174.5547 
 2193   0.0000       6.420534       174.7116 
 2194   0.0000       6.423022       174.7793 
 2195   0.0000       6.432993       175.0506 
 2196   0.0000       6.445740       175.3975 
 2197   0.0000       6.447782       175.4531 
 2198   0.0000       6.455807       175.6714 
 2199   0.0000       6.456535       175.6912 
 2200   0.0000       6.460597       175.8018 
 2201   0.0000       6.468809       176.0252 
 2202   0.0000       6.479441       176.3146 
 2203   0.0000       6.484247       176.4453 
 2204   0.0000       6.487067       176.5221 
 2205   0.0000       6.498708       176.8388 
 2206   0.0000       6.501898       176.9257 
 2207   0.0000       6.506739       177.0574 
 2208   0.0000       6.516873       177.3331 
 2209   0.0000       6.520772       177.4392 
 2210   0.0000       6.527027       177.6094 
 2211   0.0000       6.531502       177.7312 
 2212   0.0000       6.532184       177.7498 
 2213   0.0000       6.537044       177.8820 
 2214   0.0000       6.541530       178.0041 
 2215   0.0000       6.544639       178.0887 
 2216   0.0000       6.552751       178.3094 
 2217   0.0000       6.557169       178.4297 
 2218   0.0000       6.559270       178.4868 
 2219   0.0000       6.563506       178.6021 
 2220   0.0000       6.569141       178.7554 
 2221   0.0000       6.573735       178.8804 
 2222   0.0000       6.576654       178.9599 
 2223   0.0000       6.579022       179.0243 
 2224   0.0000       6.582753       179.1258 
 2225   0.0000       6.586199       179.2196 
 2226   0.0000       6.590990       179.3500 
 2227   0.0000       6.594595       179.4480 
 2228   0.0000       6.599239       179.5744 
 2229   0.0000       6.601778       179.6435 
 2230   0.0000       6.604940       179.7295 
 2231   0.0000       6.607016       179.7860 
 2232   0.0000       6.609756       179.8606 
 2233   0.0000       6.611825       179.9169 
 2234   0.0000       6.615834       180.0260 
 2235   0.0000       6.617036       180.0587 
 2236   0.0000       6.620965       180.1656 
 2237   0.0000       6.622651       180.2115 
 2238   0.0000       6.623519       180.2351 
 2239   0.0000       6.627670       180.3481 
 2240   0.0000       6.628647       180.3747 
 2241   0.0000       6.630645       180.4290 
 2242   0.0000       6.631105       180.4416 
 2243   0.0000       6.632821       180.4882 
 2244   0.0000       6.636822       180.5971 
 2245   0.0000       6.637717       180.6215 
 2246   0.0000       6.640346       180.6930 
 2247   0.0000       6.642687       180.7567 
 2248   0.0000       6.645572       180.8352 
 2249   0.0000       6.649624       180.9455 
 2250   0.0000       6.653360       181.0471 
 2251   0.0000       6.655718       181.1113 
 2252   0.0000       6.658523       181.1876 
 2253   0.0000       6.659641       181.2180 
 2254   0.0000       6.662161       181.2866 
 2255   0.0000       6.663459       181.3219 
 2256   0.0000       6.664562       181.3520 
 2257   0.0000       6.667255       181.4252 
 2258   0.0000       6.668424       181.4571 
 2259   0.0000       6.672125       181.5577 
 2260   0.0000       6.673129       181.5851 
 2261   0.0000       6.674357       181.6185 
 2262   0.0000       6.679619       181.7617 
 2263   0.0000       6.683825       181.8761 
 2264   0.0000       6.685302       181.9163 
 2265   0.0000       6.686925       181.9605 
 2266   0.0000       6.689037       182.0180 
 2267   0.0000       6.689806       182.0389 
 2268   0.0000       6.691732       182.0913 
 2269   0.0000       6.692989       182.1255 
 2270   0.0000       6.698849       182.2849 
 2271   0.0000       6.702380       182.3810 
 2272   0.0000       6.702903       182.3953 
 2273   0.0000       6.704831       182.4477 
 2274   0.0000       6.707866       182.5303 
 2275   0.0000       6.709937       182.5867 
 2276   0.0000       6.711987       182.6425 
 2277   0.0000       6.715235       182.7308 
 2278   0.0000       6.719413       182.8445 
 2279   0.0000       6.721346       182.8971 
 2280   0.0000       6.722320       182.9236 
 2281   0.0000       6.724257       182.9763 
 2282   0.0000       6.727903       183.0755 
 2283   0.0000       6.730697       183.1516 
 2284   0.0000       6.731297       183.1679 
 2285   0.0000       6.734154       183.2456 
 2286   0.0000       6.735279       183.2762 
 2287   0.0000       6.737004       183.3232 
 2288   0.0000       6.739245       183.3842 
 2289   0.0000       6.740340       183.4140 
 2290   0.0000       6.741885       183.4560 
 2291   0.0000       6.745727       183.5606 
 2292   0.0000       6.747229       183.6014 
 2293   0.0000       6.748768       183.6433 
 2294   0.0000       6.751607       183.7206 
 2295   0.0000       6.753180       183.7634 
 2296   0.0000       6.754521       183.7998 
 2297   0.0000       6.756435       183.8519 
 2298   0.0000       6.759148       183.9258 
 2299   0.0000       6.760066       183.9508 
 2300   0.0000       6.762130       184.0069 
 2301   0.0000       6.766137       184.1159 
 2302   0.0000       6.767421       184.1509 
 2303   0.0000       6.769762       184.2146 
 2304   0.0000       6.773752       184.3232 
 2305   0.0000       6.776910       184.4091 
 2306   0.0000       6.779645       184.4835 
 2307   0.0000       6.782365       184.5575 
 2308   0.0000       6.783328       184.5837 
 2309   0.0000       6.785433       184.6410 
 2310   0.0000       6.788614       184.7276 
 2311   0.0000       6.789488       184.7514 
 2312   0.0000       6.792764       184.8405 
 2313   0.0000       6.793422       184.8584 
 2314   0.0000       6.795926       184.9265 
 2315   0.0000       6.797134       184.9594 
 2316   0.0000       6.801104       185.0674 
 2317   0.0000       6.802499       185.1054 
 2318   0.0000       6.806452       185.2130 
 2319   0.0000       6.807720       185.2475 
 2320   0.0000       6.811041       185.3378 
 2321   0.0000       6.813655       185.4090 
 2322   0.0000       6.816874       185.4966 
 2323   0.0000       6.817582       185.5158 
 2324   0.0000       6.820041       185.5827 
 2325   0.0000       6.822177       185.6409 
 2326   0.0000       6.823944       185.6890 
 2327   0.0000       6.826403       185.7559 
 2328   0.0000       6.829861       185.8500 
 2329   0.0000       6.830802       185.8756 
 2330   0.0000       6.832345       185.9176 
 2331   0.0000       6.833701       185.9545 
 2332   0.0000       6.835112       185.9929 
 2333   0.0000       6.839282       186.1063 
 2334   0.0000       6.843443       186.2196 
 2335   0.0000       6.845390       186.2725 
 2336   0.0000       6.847650       186.3340 
 2337   0.0000       6.849965       186.3970 
 2338   0.0000       6.851113       186.4283 
 2339   0.0000       6.855617       186.5508 
 2340   0.0000       6.858365       186.6256 
 2341   0.0000       6.859869       186.6665 
 2342   0.0000       6.862807       186.7465 
 2343   0.0000       6.866881       186.8573 
 2344   0.0000       6.869232       186.9213 
 2345   0.0000       6.870965       186.9684 
 2346   0.0000       6.878909       187.1846 
 2347   0.0000       6.880854       187.2376 
 2348   0.0000       6.882156       187.2730 
 2349   0.0000       6.882814       187.2909 
 2350   0.0000       6.887689       187.4235 
 2351   0.0000       6.890710       187.5058 
 2352   0.0000       6.892349       187.5504 
 2353   0.0000       6.895180       187.6274 
 2354   0.0000       6.895724       187.6422 
 2355   0.0000       6.899308       187.7397 
 2356   0.0000       6.900244       187.7652 
 2357   0.0000       6.902086       187.8153 
 2358   0.0000       6.905851       187.9178 
 2359   0.0000       6.909566       188.0188 
 2360   0.0000       6.912171       188.0897 
 2361   0.0000       6.917443       188.2332 
 2362   0.0000       6.918705       188.2675 
 2363   0.0000       6.920907       188.3275 
 2364   0.0000       6.921922       188.3551 
 2365   0.0000       6.928442       188.5325 
 2366   0.0000       6.935235       188.7173 
 2367   0.0000       6.937175       188.7701 
 2368   0.0000       6.940692       188.8658 
 2369   0.0000       6.942714       188.9209 
 2370   0.0000       6.945174       188.9878 
 2371   0.0000       6.950303       189.1274 
 2372   0.0000       6.951420       189.1578 
 2373   0.0000       6.954444       189.2400 
 2374   0.0000       6.959520       189.3782 
 2375   0.0000       6.966497       189.5680 
 2376   0.0000       6.977113       189.8569 
 2377   0.0000       6.977994       189.8809 
 2378   0.0000       6.981399       189.9735 
 2379   0.0000       6.983305       190.0254 
 2380   0.0000       6.992079       190.2641 
 2381   0.0000       6.992859       190.2854 
 2382   0.0000       6.997595       190.4142 
 2383   0.0000       7.002470       190.5469 
 2384   0.0000       7.004557       190.6037 
 2385   0.0000       7.010095       190.7544 
 2386   0.0000       7.011634       190.7963 
 2387   0.0000       7.016454       190.9274 
 2388   0.0000       7.021142       191.0550 
 2389   0.0000       7.021796       191.0728 
 2390   0.0000       7.027242       191.2210 
 2391   0.0000       7.033564       191.3930 
 2392   0.0000       7.039374       191.5511 
 2393   0.0000       7.048366       191.7958 
 2394   0.0000       7.056871       192.0272 
 2395   0.0000       7.066545       192.2905 
 2396   0.0000       7.070200       192.3899 
 2397   0.0000       7.072446       192.4510 
 2398   0.0000       7.075885       192.5446 
 2399   0.0000       7.079580       192.6452 
 2400   0.0000       7.083646       192.7558 
 2401   0.0000       7.092215       192.9890 
 2402   0.0000       7.095185       193.0698 
 2403   0.0000       7.099743       193.1938 
 2404   0.0000       7.109788       193.4672 
 2405   0.0000       7.112664       193.5454 
 2406   0.0000       7.114595       193.5980 
 2407   0.0000       7.120816       193.7672 
 2408   0.0000       7.126714       193.9278 
 2409   0.0000       7.143431       194.3826 
 2410   0.0000       7.150604       194.5778 
 2411   0.0000       7.155603       194.7139 
 2412   0.0000       7.167195       195.0293 
 2413   0.0000       7.168041       195.0523 
 2414   0.0000       7.177400       195.3070 
 2415   0.0000       7.183771       195.4804 
 2416   0.0000       7.187499       195.5818 
 2417   0.0000       7.193332       195.7405 
 2418   0.0000       7.203635       196.0209 
 2419   0.0000       7.207191       196.1176 
 2420   0.0000       7.214251       196.3097 
 2421   0.0000       7.240082       197.0126 
 2422   0.0000       7.247729       197.2207 
 2423   0.0000       7.255168       197.4231 
 2424   0.0000       7.257608       197.4896 
 2425   0.0000       7.265091       197.6932 
 2426   0.0000       7.269902       197.8241 
 2427   0.0000       7.272932       197.9066 
 2428   0.0000       7.280520       198.1130 
 2429   0.0000       7.285130       198.2385 
 2430   0.0000       7.285804       198.2568 
 2431   0.0000       7.296402       198.5452 
 2432   0.0000       7.303840       198.7476 
 2433   0.0000       7.310750       198.9356 
 2434   0.0000       7.312695       198.9886 
 2435   0.0000       7.322309       199.2502 
 2436   0.0000       7.324806       199.3181 
 2437   0.0000       7.326196       199.3559 
 2438   0.0000       7.333134       199.5447 
 2439   0.0000       7.340063       199.7333 
 2440   0.0000       7.343983       199.8399 
 2441   0.0000       7.346535       199.9094 
 2442   0.0000       7.355365       200.1497 
 2443   0.0000       7.359242       200.2552 
 2444   0.0000       7.365779       200.4330 
 2445   0.0000       7.367869       200.4899 
 2446   0.0000       7.372186       200.6074 
 2447   0.0000       7.382418       200.8858 
 2448   0.0000       7.386639       201.0007 
 2449   0.0000       7.392478       201.1596 
 2450   0.0000       7.398693       201.3287 
 2451   0.0000       7.402742       201.4388 
 2452   0.0000       7.415597       201.7886 
 2453   0.0000       7.416207       201.8053 
 2454   0.0000       7.423962       202.0163 
 2455   0.0000       7.428628       202.1432 
 2456   0.0000       7.431194       202.2131 
 2457   0.0000       7.439544       202.4403 
 2458   0.0000       7.443735       202.5543 
 2459   0.0000       7.446261       202.6231 
 2460   0.0000       7.449761       202.7183 
 2461   0.0000       7.454594       202.8498 
 2462   0.0000       7.457539       202.9300 
 2463   0.0000       7.460488       203.0102 
 2464   0.0000       7.462438       203.0633 
 2465   0.0000       7.473499       203.3642 
 2466   0.0000       7.477380       203.4698 
 2467   0.0000       7.479512       203.5279 
 2468   0.0000       7.485361       203.6870 
 2469   0.0000       7.493044       203.8961 
 2470   0.0000       7.495425       203.9609 
 2471   0.0000       7.501275       204.1201 
 2472   0.0000       7.503094       204.1696 
 2473   0.0000       7.507812       204.2980 
 2474   0.0000       7.510326       204.3663 
 2475   0.0000       7.513361       204.4489 
 2476   0.0000       7.534412       205.0218 
 2477   0.0000       7.535901       205.0623 
 2478   0.0000       7.552722       205.5200 
 2479   0.0000       7.558167       205.6682 
 2480   0.0000       7.567007       205.9087 
 2481   0.0000       7.569891       205.9872 
 2482   0.0000       7.594571       206.6588 
 2483   0.0000       7.595521       206.6846 
 2484   0.0000       7.624081       207.4618 
 2485   0.0000       7.630548       207.6378 
 2486   0.0000       7.632234       207.6836 
 2487   0.0000       7.646562       208.0735 
 2488   0.0000       7.648773       208.1337 
 2489   0.0000       7.653598       208.2650 
 2490   0.0000       7.662839       208.5165 
 2491   0.0000       7.729132       210.3204 
 2492   0.0000       7.730249       210.3508 
 2493   0.0000       7.757330       211.0877 
 2494   0.0000       7.795405       212.1237 
 2495   0.0000       7.808630       212.4836 
 2496   0.0000       8.047216       218.9759 
 2497   0.0000       8.066291       219.4949 
 2498   0.0000       8.096365       220.3133 
 2499   0.0000       8.129663       221.2194 
 2500   0.0000       8.170528       222.3314 
 2501   0.0000       8.176584       222.4962 
 2502   0.0000       8.181777       222.6375 
 2503   0.0000       8.186691       222.7712 
 2504   0.0000       8.205113       223.2725 
 2505   0.0000       8.220875       223.7014 
 2506   0.0000       8.222867       223.7556 
 2507   0.0000       8.228874       223.9190 
 2508   0.0000       8.240702       224.2409 
 2509   0.0000       8.247754       224.4328 
 2510   0.0000       8.248213       224.4453 
 2511   0.0000       8.250309       224.5023 
 2512   0.0000       8.258672       224.7299 
 2513   0.0000       8.271862       225.0888 
 2514   0.0000       8.291626       225.6266 
 2515   0.0000       8.306476       226.0307 
 2516   0.0000       8.318557       226.3594 
 2517   0.0000       8.331412       226.7092 
 2518   0.0000       8.344293       227.0598 
 2519   0.0000       8.354344       227.3333 
 2520   0.0000       8.380555       228.0465 
 2521   0.0000       8.409360       228.8303 
 2522   0.0000       8.411026       228.8757 
 2523   0.0000       8.447630       229.8717 
 2524   0.0000       8.465329       230.3533 
 2525   0.0000       8.543915       232.4917 
 2526   0.0000       8.570627       233.2186 
 2527   0.0000      12.856741       349.8497 
 2528   0.0000      12.948102       352.3358 
 2529   0.0000      13.054385       355.2279 
 2530   0.0000      13.139159       357.5347 
 2531   0.0000      13.162778       358.1774 
 2532   0.0000      13.189860       358.9143 
 2533   0.0000      13.351075       363.3012 
 2534   0.0000      13.471321       366.5733 
 2535   0.0000      13.580259       369.5376 
 2536   0.0000      13.603959       370.1825 
 2537   0.0000      13.677329       372.1790 
 2538   0.0000      13.763941       374.5359 
 2539   0.0000      13.774411       374.8208 
 2540   0.0000      13.925889       378.9427 
 2541   0.0000      13.955680       379.7534 
 2542   0.0000      14.045568       382.1993 
 2543   0.0000      14.048936       382.2910 
 2544   0.0000      14.061932       382.6446 
 2545   0.0000      14.141604       384.8126 
 2546   0.0000      14.360552       390.7705 
 2547   0.0000      14.377235       391.2245 
 2548   0.0000      14.402558       391.9135 
 2549   0.0000      14.488036       394.2395 
 2550   0.0000      14.626793       398.0153 
 2551   0.0000      14.686466       399.6391 
 2552   0.0000      14.752985       401.4491 
 2553   0.0000      14.813636       403.0995 
 2554   0.0000      14.963508       407.1778 
 2555   0.0000      15.376828       418.4248 
 2556   0.0000      15.565754       423.5657 
 2557   0.0000      15.689779       426.9406 
 2558   0.0000      16.077499       437.4910 
 2559   0.0000      16.275064       442.8670 
 2560   0.0000      16.610681       451.9996 
 2561   0.0000      17.404855       473.6102 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.390400
   1 H :    0.201361
   2 H :    0.289483
   3 C :   -0.490883
   4 H :    0.254781
   5 H :    0.251729
   6 C :   -0.211608
   7 H :    0.188692
   8 H :    0.228103
   9 C :   -0.310711
  10 H :    0.228930
  11 H :    0.261492
  12 O :   -0.528826
  13 H :    0.240774
  14 O :   -0.424652
  15 H :    0.185149
  16 O :   -0.510421
  17 H :    0.295196
  18 H :    0.230197
  19 O :   -0.617775
  20 H :    0.196010
  21 H :    0.360193
  22 O :   -0.478586
  23 H :    0.240572
  24 H :    0.216067
  25 O :   -0.590266
  26 H :    0.307620
  27 H :    0.228948
  28 O :   -0.578844
  29 H :    0.243937
  30 H :    0.325323
  31 O :   -0.530920
  32 H :    0.237215
  33 H :    0.281906
  34 O :   -0.534185
  35 H :    0.317120
  36 H :    0.241668
  37 O :   -0.496785
  38 H :    0.180696
  39 H :    0.325306
  40 O :   -0.411341
  41 H :    0.249542
  42 H :    0.218744
  43 O :   -0.747528
  44 H :    0.353371
  45 H :    0.336553
  46 O :   -0.460796
  47 H :    0.262589
  48 H :    0.230271
  49 O :   -0.646928
  50 H :    0.319931
  51 H :    0.337986
  52 O :   -0.576795
  53 H :    0.261736
  54 H :    0.321264
  55 O :   -0.652640
  56 H :    0.377037
  57 H :    0.298247
  58 O :   -0.612459
  59 H :    0.307565
  60 H :    0.318527
  61 O :   -0.618684
  62 H :    0.316018
  63 H :    0.334549
  64 O :   -0.622423
  65 H :    0.326122
  66 H :    0.289653
  67 O :   -0.591063
  68 H :    0.306014
  69 H :    0.254619
  70 O :   -0.561137
  71 H :    0.278567
  72 H :    0.275114
  73 O :   -0.598892
  74 H :    0.295191
  75 H :    0.275610
  76 O :   -0.558145
  77 H :    0.331796
  78 H :    0.292109
  79 O :   -0.533873
  80 H :    0.268888
  81 H :    0.272213
  82 O :   -0.437769
  83 H :    0.178918
  84 H :    0.248803
  85 O :   -0.508858
  86 H :    0.242065
  87 H :    0.218578
  88 O :   -0.638064
  89 H :    0.297914
  90 H :    0.322750
  91 O :   -0.555817
  92 H :    0.270223
  93 H :    0.312219
  94 O :   -0.562709
  95 H :    0.311921
  96 H :    0.291781
  97 O :   -0.521738
  98 H :    0.351758
  99 H :    0.183491
 100 O :   -0.594371
 101 H :    0.287679
 102 H :    0.320502
 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
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
 634 Q :    0.664500
 635 Q :    0.664500
 636 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.621466
   1 H :    0.171250
   2 H :    0.142483
   3 C :   -0.408872
   4 H :    0.169888
   5 H :    0.185619
   6 C :   -0.393168
   7 H :    0.187767
   8 H :    0.146373
   9 C :   -0.598351
  10 H :    0.166527
  11 H :    0.161101
  12 O :    0.279108
  13 H :   -0.037087
  14 O :    0.344701
  15 H :   -0.049244
  16 O :    0.287368
  17 H :   -0.110126
  18 H :   -0.124619
  19 O :    0.269486
  20 H :   -0.082396
  21 H :   -0.134853
  22 O :    0.286181
  23 H :   -0.123445
  24 H :   -0.159058
  25 O :    0.242424
  26 H :   -0.117084
  27 H :   -0.211204
  28 O :    0.235635
  29 H :   -0.107439
  30 H :   -0.092087
  31 O :    0.306799
  32 H :   -0.207017
  33 H :   -0.112487
  34 O :    0.219016
  35 H :   -0.091011
  36 H :   -0.073766
  37 O :    0.341688
  38 H :   -0.160411
  39 H :   -0.153836
  40 O :    0.333956
  41 H :   -0.107392
  42 H :   -0.122023
  43 O :    0.099683
  44 H :   -0.102475
  45 H :   -0.155090
  46 O :    0.301960
  47 H :   -0.098743
  48 H :   -0.143938
  49 O :    0.244697
  50 H :   -0.118725
  51 H :   -0.128059
  52 O :    0.180443
  53 H :   -0.130297
  54 H :   -0.046380
  55 O :    0.207067
  56 H :   -0.004043
  57 H :   -0.129325
  58 O :    0.222067
  59 H :   -0.083406
  60 H :   -0.093736
  61 O :    0.204264
  62 H :   -0.078515
  63 H :   -0.087007
  64 O :    0.207154
  65 H :   -0.053320
  66 H :   -0.198208
  67 O :    0.205998
  68 H :   -0.031300
  69 H :   -0.239052
  70 O :    0.177342
  71 H :   -0.103295
  72 H :   -0.139082
  73 O :    0.137282
  74 H :   -0.085432
  75 H :   -0.144468
  76 O :    0.214442
  77 H :   -0.022489
  78 H :   -0.083220
  79 O :    0.200925
  80 H :   -0.097511
  81 H :   -0.101223
  82 O :    0.256883
  83 H :   -0.135078
  84 H :   -0.080169
  85 O :    0.302375
  86 H :   -0.214175
  87 H :   -0.239277
  88 O :    0.139520
  89 H :   -0.115261
  90 H :   -0.068122
  91 O :    0.221458
  92 H :   -0.117932
  93 H :   -0.044342
  94 O :    0.353962
  95 H :   -0.191317
  96 H :   -0.087219
  97 O :    0.234687
  98 H :   -0.100442
  99 H :   -0.130382
 100 O :    0.221222
 101 H :   -0.082380
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 103 Q :    0.664500
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 370 Q :    0.664500
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 445 Q :    0.664500
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 454 Q :    0.664500
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 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
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 473 Q :    0.664500
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 477 Q :   -1.329000
 478 Q :    0.664500
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 480 Q :   -1.329000
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 506 Q :    0.664500
 507 Q :   -1.329000
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 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
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 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
 634 Q :    0.664500
 635 Q :    0.664500
 636 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.573405  s :     2.573405
      pz      :     0.839537  p :     2.533636
      px      :     0.836973
      py      :     0.857127
      dz2     :     0.267504  d :     1.036673
      dxz     :     0.227817
      dyz     :     0.101217
      dx2y2   :     0.244570
      dxy     :     0.195564
      f0      :     0.036211  f :     0.477752
      f+1     :     0.124745
      f-1     :     0.034986
      f+2     :     0.073607
      f-2     :     0.057717
      f+3     :     0.071547
      f-3     :     0.078940
  1 H s       :     0.651047  s :     0.651047
      pz      :     0.038711  p :     0.149656
      px      :     0.033770
      py      :     0.077176
      dz2     :     0.002505  d :     0.028046
      dxz     :     0.000803
      dyz     :     0.008767
      dx2y2   :     0.008400
      dxy     :     0.007571
  2 H s       :     0.676407  s :     0.676407
      pz      :     0.071340  p :     0.152987
      px      :     0.037441
      py      :     0.044206
      dz2     :     0.010380  d :     0.028123
      dxz     :     0.007329
      dyz     :     0.007577
      dx2y2   :     0.001874
      dxy     :     0.000963
  3 C s       :     2.573466  s :     2.573466
      pz      :     0.854594  p :     2.604510
      px      :     0.881374
      py      :     0.868542
      dz2     :     0.206938  d :     0.872612
      dxz     :     0.165410
      dyz     :     0.065704
      dx2y2   :     0.249222
      dxy     :     0.185339
      f0      :     0.029692  f :     0.358283
      f+1     :     0.068719
      f-1     :     0.029565
      f+2     :     0.036642
      f-2     :     0.046884
      f+3     :     0.070257
      f-3     :     0.076523
  4 H s       :     0.656913  s :     0.656913
      pz      :     0.037994  p :     0.147451
      px      :     0.038535
      py      :     0.070922
      dz2     :     0.003033  d :     0.025748
      dxz     :     0.000854
      dyz     :     0.006836
      dx2y2   :     0.007378
      dxy     :     0.007647
  5 H s       :     0.634645  s :     0.634645
      pz      :     0.072140  p :     0.151163
      px      :     0.041397
      py      :     0.037626
      dz2     :     0.010472  d :     0.028573
      dxz     :     0.009224
      dyz     :     0.007526
      dx2y2   :     0.000651
      dxy     :     0.000700
  6 C s       :     2.567735  s :     2.567735
      pz      :     0.875096  p :     2.609684
      px      :     0.856666
      py      :     0.877922
      dz2     :     0.177249  d :     0.864565
      dxz     :     0.117338
      dyz     :     0.149413
      dx2y2   :     0.238490
      dxy     :     0.182075
      f0      :     0.031494  f :     0.351184
      f+1     :     0.029761
      f-1     :     0.057153
      f+2     :     0.050675
      f-2     :     0.042250
      f+3     :     0.060943
      f-3     :     0.078908
  7 H s       :     0.645756  s :     0.645756
      pz      :     0.042429  p :     0.141263
      px      :     0.060585
      py      :     0.038249
      dz2     :     0.005255  d :     0.025214
      dxz     :     0.006811
      dyz     :     0.001661
      dx2y2   :     0.005114
      dxy     :     0.006374
  8 H s       :     0.653596  s :     0.653596
      pz      :     0.079895  p :     0.166801
      px      :     0.042912
      py      :     0.043993
      dz2     :     0.011572  d :     0.033230
      dxz     :     0.010181
      dyz     :     0.010455
      dx2y2   :     0.000683
      dxy     :     0.000339
  9 C s       :     2.577918  s :     2.577918
      pz      :     0.811820  p :     2.518163
      px      :     0.882260
      py      :     0.824083
      dz2     :     0.225596  d :     1.019464
      dxz     :     0.118241
      dyz     :     0.218039
      dx2y2   :     0.253342
      dxy     :     0.204247
      f0      :     0.044431  f :     0.482806
      f+1     :     0.038352
      f-1     :     0.102793
      f+2     :     0.066712
      f-2     :     0.080432
      f+3     :     0.071247
      f-3     :     0.078838
 10 H s       :     0.657638  s :     0.657638
      pz      :     0.036887  p :     0.148193
      px      :     0.079097
      py      :     0.032209
      dz2     :     0.002574  d :     0.027642
      dxz     :     0.008545
      dyz     :     0.000399
      dx2y2   :     0.008662
      dxy     :     0.007461
 11 H s       :     0.665471  s :     0.665471
      pz      :     0.066080  p :     0.146232
      px      :     0.045065
      py      :     0.035087
      dz2     :     0.008923  d :     0.027195
      dxz     :     0.007328
      dyz     :     0.007120
      dx2y2   :     0.002703
      dxy     :     0.001121
 12 O s       :     3.117488  s :     3.117488
      pz      :     1.312005  p :     4.188024
      px      :     1.433330
      py      :     1.442689
      dz2     :     0.085193  d :     0.342372
      dxz     :     0.078007
      dyz     :     0.066825
      dx2y2   :     0.068395
      dxy     :     0.043952
      f0      :     0.009824  f :     0.073008
      f+1     :     0.007198
      f-1     :     0.014703
      f+2     :     0.014547
      f-2     :     0.011511
      f+3     :     0.005018
      f-3     :     0.010207
 13 H s       :     0.554410  s :     0.554410
      pz      :     0.173304  p :     0.388284
      px      :     0.131072
      py      :     0.083908
      dz2     :     0.026824  d :     0.094393
      dxz     :     0.026438
      dyz     :     0.020113
      dx2y2   :     0.010551
      dxy     :     0.010466
 14 O s       :     3.092110  s :     3.092110
      pz      :     1.447569  p :     4.149252
      px      :     1.402350
      py      :     1.299334
      dz2     :     0.069976  d :     0.335674
      dxz     :     0.050927
      dyz     :     0.048350
      dx2y2   :     0.090078
      dxy     :     0.076343
      f0      :     0.006927  f :     0.078263
      f+1     :     0.016635
      f-1     :     0.005269
      f+2     :     0.011955
      f-2     :     0.010703
      f+3     :     0.018522
      f-3     :     0.008251
 15 H s       :     0.573535  s :     0.573535
      pz      :     0.101907  p :     0.373594
      px      :     0.095607
      py      :     0.176081
      dz2     :     0.013718  d :     0.102115
      dxz     :     0.005670
      dyz     :     0.029585
      dx2y2   :     0.025272
      dxy     :     0.027870
 16 O s       :     3.183130  s :     3.183130
      pz      :     1.605984  p :     4.389155
      px      :     1.375088
      py      :     1.408082
      dz2     :     0.016709  d :     0.117627
      dxz     :     0.014815
      dyz     :     0.020875
      dx2y2   :     0.050698
      dxy     :     0.014530
      f0      :     0.001724  f :     0.022721
      f+1     :     0.002572
      f-1     :     0.002595
      f+2     :     0.001818
      f-2     :     0.001524
      f+3     :     0.006857
      f-3     :     0.005631
 17 H s       :     0.604145  s :     0.604145
      pz      :     0.109359  p :     0.410665
      px      :     0.080356
      py      :     0.220950
      dz2     :     0.009933  d :     0.095315
      dxz     :     0.001879
      dyz     :     0.031375
      dx2y2   :     0.027014
      dxy     :     0.025115
 18 H s       :     0.617295  s :     0.617295
      pz      :     0.112356  p :     0.406582
      px      :     0.202810
      py      :     0.091416
      dz2     :     0.008483  d :     0.100742
      dxz     :     0.035566
      dyz     :     0.000277
      dx2y2   :     0.026248
      dxy     :     0.030168
 19 O s       :     3.177520  s :     3.177520
      pz      :     1.430764  p :     4.413460
      px      :     1.474926
      py      :     1.507770
      dz2     :     0.005417  d :     0.118290
      dxz     :     0.029170
      dyz     :     0.040445
      dx2y2   :     0.011696
      dxy     :     0.031562
      f0      :     0.002620  f :     0.021244
      f+1     :     0.000777
      f-1     :     0.002314
      f+2     :     0.002158
      f-2     :     0.008253
      f+3     :     0.002770
      f-3     :     0.002353
 20 H s       :     0.621273  s :     0.621273
      pz      :     0.124936  p :     0.368161
      px      :     0.098297
      py      :     0.144927
      dz2     :     0.023523  d :     0.092962
      dxz     :     0.014800
      dyz     :     0.022804
      dx2y2   :     0.015946
      dxy     :     0.015888
 21 H s       :     0.576097  s :     0.576097
      pz      :     0.130230  p :     0.458572
      px      :     0.190745
      py      :     0.137598
      dz2     :     0.019593  d :     0.100184
      dxz     :     0.018208
      dyz     :     0.016761
      dx2y2   :     0.023267
      dxy     :     0.022355
 22 O s       :     3.165331  s :     3.165331
      pz      :     1.371129  p :     4.409164
      px      :     1.516787
      py      :     1.521248
      dz2     :     0.026153  d :     0.118350
      dxz     :     0.019254
      dyz     :     0.029875
      dx2y2   :     0.024178
      dxy     :     0.018890
      f0      :     0.003270  f :     0.020975
      f+1     :     0.000462
      f-1     :     0.006441
      f+2     :     0.002520
      f-2     :     0.003859
      f+3     :     0.000438
      f-3     :     0.003985
 23 H s       :     0.608820  s :     0.608820
      pz      :     0.184288  p :     0.415317
      px      :     0.099031
      py      :     0.131998
      dz2     :     0.029854  d :     0.099309
      dxz     :     0.024381
      dyz     :     0.028829
      dx2y2   :     0.008653
      dxy     :     0.007591
 24 H s       :     0.621704  s :     0.621704
      pz      :     0.120463  p :     0.431687
      px      :     0.171935
      py      :     0.139290
      dz2     :     0.021628  d :     0.105667
      dxz     :     0.019821
      dyz     :     0.014836
      dx2y2   :     0.026392
      dxy     :     0.022990
 25 O s       :     3.184055  s :     3.184055
      pz      :     1.478263  p :     4.430084
      px      :     1.643618
      py      :     1.308203
      dz2     :     0.021754  d :     0.122543
      dxz     :     0.013080
      dyz     :     0.051343
      dx2y2   :     0.025100
      dxy     :     0.011267
      f0      :     0.003323  f :     0.020894
      f+1     :     0.000852
      f-1     :     0.007749
      f+2     :     0.004189
      f-2     :     0.001706
      f+3     :     0.001406
      f-3     :     0.001670
 26 H s       :     0.596296  s :     0.596296
      pz      :     0.114577  p :     0.429027
      px      :     0.109958
      py      :     0.204492
      dz2     :     0.010752  d :     0.091761
      dxz     :     0.005222
      dyz     :     0.028539
      dx2y2   :     0.020397
      dxy     :     0.026851
 27 H s       :     0.605554  s :     0.605554
      pz      :     0.243181  p :     0.497466
      px      :     0.126867
      py      :     0.127418
      dz2     :     0.033777  d :     0.108185
      dxz     :     0.027697
      dyz     :     0.024260
      dx2y2   :     0.009462
      dxy     :     0.012989
 28 O s       :     3.202252  s :     3.202252
      pz      :     1.588522  p :     4.429366
      px      :     1.352132
      py      :     1.488712
      dz2     :     0.023270  d :     0.112317
      dxz     :     0.009746
      dyz     :     0.022658
      dx2y2   :     0.036824
      dxy     :     0.019819
      f0      :     0.002912  f :     0.020430
      f+1     :     0.002206
      f-1     :     0.000760
      f+2     :     0.002922
      f-2     :     0.002577
      f+3     :     0.006568
      f-3     :     0.002484
 29 H s       :     0.624225  s :     0.624225
      pz      :     0.130035  p :     0.386768
      px      :     0.088645
      py      :     0.168088
      dz2     :     0.018815  d :     0.096446
      dxz     :     0.009885
      dyz     :     0.024454
      dx2y2   :     0.024698
      dxy     :     0.018595
 30 H s       :     0.583376  s :     0.583376
      pz      :     0.099971  p :     0.420412
      px      :     0.230935
      py      :     0.089506
      dz2     :     0.008356  d :     0.088299
      dxz     :     0.028950
      dyz     :     0.000990
      dx2y2   :     0.022938
      dxy     :     0.027065
 31 O s       :     3.162072  s :     3.162072
      pz      :     1.318318  p :     4.429487
      px      :     1.593014
      py      :     1.518155
      dz2     :     0.015462  d :     0.083638
      dxz     :     0.009525
      dyz     :     0.040088
      dx2y2   :     0.007165
      dxy     :     0.011398
      f0      :     0.001472  f :     0.018004
      f+1     :     0.000892
      f-1     :     0.006664
      f+2     :     0.004153
      f-2     :     0.002862
      f+3     :     0.001067
      f-3     :     0.000894
 32 H s       :     0.628455  s :     0.628455
      pz      :     0.164232  p :     0.466326
      px      :     0.126524
      py      :     0.175570
      dz2     :     0.030283  d :     0.112235
      dxz     :     0.024473
      dyz     :     0.028783
      dx2y2   :     0.013137
      dxy     :     0.015559
 33 H s       :     0.622668  s :     0.622668
      pz      :     0.116403  p :     0.385659
      px      :     0.123208
      py      :     0.146048
      dz2     :     0.026261  d :     0.104159
      dxz     :     0.019676
      dyz     :     0.024883
      dx2y2   :     0.016153
      dxy     :     0.017186
 34 O s       :     3.211019  s :     3.211019
      pz      :     1.457376  p :     4.472116
      px      :     1.660887
      py      :     1.353852
      dz2     :     0.037141  d :     0.079542
      dxz     :     0.009482
      dyz     :     0.012791
      dx2y2   :     0.017291
      dxy     :     0.002836
      f0      :     0.004207  f :     0.018308
      f+1     :     0.002603
      f-1     :     0.004687
      f+2     :     0.001879
      f-2     :     0.000772
      f+3     :     0.000481
      f-3     :     0.003680
 35 H s       :     0.614497  s :     0.614497
      pz      :     0.170557  p :     0.376769
      px      :     0.120339
      py      :     0.085873
      dz2     :     0.035369  d :     0.099745
      dxz     :     0.028501
      dyz     :     0.021829
      dx2y2   :     0.007894
      dxy     :     0.006152
 36 H s       :     0.618058  s :     0.618058
      pz      :     0.094700  p :     0.360549
      px      :     0.107116
      py      :     0.158732
      dz2     :     0.008007  d :     0.095159
      dxz     :     0.001293
      dyz     :     0.030609
      dx2y2   :     0.023615
      dxy     :     0.031634
 37 O s       :     3.139629  s :     3.139629
      pz      :     1.490424  p :     4.394616
      px      :     1.560407
      py      :     1.343786
      dz2     :     0.012457  d :     0.104545
      dxz     :     0.021390
      dyz     :     0.043543
      dx2y2   :     0.009848
      dxy     :     0.017307
      f0      :     0.002943  f :     0.019522
      f+1     :     0.002080
      f-1     :     0.003645
      f+2     :     0.002186
      f-2     :     0.005151
      f+3     :     0.001884
      f-3     :     0.001632
 38 H s       :     0.645715  s :     0.645715
      pz      :     0.143894  p :     0.404210
      px      :     0.126328
      py      :     0.133989
      dz2     :     0.021294  d :     0.110486
      dxz     :     0.016040
      dyz     :     0.027217
      dx2y2   :     0.023351
      dxy     :     0.022583
 39 H s       :     0.603287  s :     0.603287
      pz      :     0.145979  p :     0.451553
      px      :     0.137997
      py      :     0.167577
      dz2     :     0.015372  d :     0.098995
      dxz     :     0.014647
      dyz     :     0.024047
      dx2y2   :     0.024789
      dxy     :     0.020140
 40 O s       :     3.168888  s :     3.168888
      pz      :     1.464530  p :     4.371588
      px      :     1.272693
      py      :     1.634365
      dz2     :     0.012436  d :     0.103065
      dxz     :     0.047752
      dyz     :     0.017597
      dx2y2   :     0.014435
      dxy     :     0.010845
      f0      :     0.002892  f :     0.022503
      f+1     :     0.004076
      f-1     :     0.002509
      f+2     :     0.005910
      f-2     :     0.004358
      f+3     :     0.000629
      f-3     :     0.002130
 41 H s       :     0.624704  s :     0.624704
      pz      :     0.136352  p :     0.379804
      px      :     0.119511
      py      :     0.123941
      dz2     :     0.020530  d :     0.102884
      dxz     :     0.027187
      dyz     :     0.013296
      dx2y2   :     0.018886
      dxy     :     0.022986
 42 H s       :     0.632321  s :     0.632321
      pz      :     0.136377  p :     0.385535
      px      :     0.125433
      py      :     0.123725
      dz2     :     0.020409  d :     0.104167
      dxz     :     0.028290
      dyz     :     0.012440
      dx2y2   :     0.017511
      dxy     :     0.025517
 43 O s       :     3.235451  s :     3.235451
      pz      :     1.543457  p :     4.572295
      px      :     1.438287
      py      :     1.590551
      dz2     :     0.004385  d :     0.076653
      dxz     :     0.020075
      dyz     :     0.021756
      dx2y2   :     0.010875
      dxy     :     0.019563
      f0      :     0.001865  f :     0.015919
      f+1     :     0.001635
      f-1     :     0.001695
      f+2     :     0.001354
      f-2     :     0.004583
      f+3     :     0.001434
      f-3     :     0.003353
 44 H s       :     0.599693  s :     0.599693
      pz      :     0.114604  p :     0.415955
      px      :     0.180596
      py      :     0.120755
      dz2     :     0.013624  d :     0.086826
      dxz     :     0.020182
      dyz     :     0.008966
      dx2y2   :     0.020925
      dxy     :     0.023129
 45 H s       :     0.608152  s :     0.608152
      pz      :     0.169013  p :     0.453847
      px      :     0.107268
      py      :     0.177566
      dz2     :     0.024431  d :     0.093091
      dxz     :     0.014199
      dyz     :     0.022413
      dx2y2   :     0.016498
      dxy     :     0.015551
 46 O s       :     3.176674  s :     3.176674
      pz      :     1.428359  p :     4.401341
      px      :     1.555688
      py      :     1.417293
      dz2     :     0.035689  d :     0.100853
      dxz     :     0.006615
      dyz     :     0.012027
      dx2y2   :     0.017404
      dxy     :     0.029118
      f0      :     0.005962  f :     0.019172
      f+1     :     0.001707
      f-1     :     0.004247
      f+2     :     0.000242
      f-2     :     0.000797
      f+3     :     0.004191
      f-3     :     0.002027
 47 H s       :     0.615813  s :     0.615813
      pz      :     0.180824  p :     0.379758
      px      :     0.105746
      py      :     0.093189
      dz2     :     0.037316  d :     0.103171
      dxz     :     0.032334
      dyz     :     0.028139
      dx2y2   :     0.002572
      dxy     :     0.002810
 48 H s       :     0.618585  s :     0.618585
      pz      :     0.092101  p :     0.424690
      px      :     0.159668
      py      :     0.172921
      dz2     :     0.008875  d :     0.100663
      dxz     :     0.010065
      dyz     :     0.020020
      dx2y2   :     0.035693
      dxy     :     0.026009
 49 O s       :     3.188265  s :     3.188265
      pz      :     1.488401  p :     4.452390
      px      :     1.500380
      py      :     1.463610
      dz2     :     0.008279  d :     0.093878
      dxz     :     0.017731
      dyz     :     0.022293
      dx2y2   :     0.019468
      dxy     :     0.026107
      f0      :     0.002248  f :     0.020770
      f+1     :     0.001973
      f-1     :     0.001756
      f+2     :     0.004228
      f-2     :     0.003494
      f+3     :     0.004572
      f-3     :     0.002499
 50 H s       :     0.624739  s :     0.624739
      pz      :     0.132831  p :     0.390205
      px      :     0.145082
      py      :     0.112292
      dz2     :     0.026715  d :     0.103781
      dxz     :     0.022125
      dyz     :     0.017680
      dx2y2   :     0.017859
      dxy     :     0.019402
 51 H s       :     0.594883  s :     0.594883
      pz      :     0.121000  p :     0.442324
      px      :     0.100105
      py      :     0.221219
      dz2     :     0.016968  d :     0.090852
      dxz     :     0.008082
      dyz     :     0.023321
      dx2y2   :     0.022141
      dxy     :     0.020340
 52 O s       :     3.234795  s :     3.234795
      pz      :     1.345771  p :     4.492612
      px      :     1.546142
      py      :     1.600699
      dz2     :     0.012312  d :     0.074461
      dxz     :     0.031961
      dyz     :     0.011299
      dx2y2   :     0.006171
      dxy     :     0.012718
      f0      :     0.002396  f :     0.017688
      f+1     :     0.005707
      f-1     :     0.000313
      f+2     :     0.002690
      f-2     :     0.004397
      f+3     :     0.000844
      f-3     :     0.001341
 53 H s       :     0.629155  s :     0.629155
      pz      :     0.145942  p :     0.402073
      px      :     0.142767
      py      :     0.113364
      dz2     :     0.028096  d :     0.099069
      dxz     :     0.028352
      dyz     :     0.023497
      dx2y2   :     0.008781
      dxy     :     0.010341
 54 H s       :     0.609321  s :     0.609321
      pz      :     0.095733  p :     0.347099
      px      :     0.133213
      py      :     0.118153
      dz2     :     0.019031  d :     0.089961
      dxz     :     0.019598
      dyz     :     0.014549
      dx2y2   :     0.018769
      dxy     :     0.018013
 55 O s       :     3.211815  s :     3.211815
      pz      :     1.446177  p :     4.457526
      px      :     1.624189
      py      :     1.387159
      dz2     :     0.033781  d :     0.102384
      dxz     :     0.028728
      dyz     :     0.009674
      dx2y2   :     0.022728
      dxy     :     0.007474
      f0      :     0.005228  f :     0.021208
      f+1     :     0.002773
      f-1     :     0.004593
      f+2     :     0.002314
      f-2     :     0.001370
      f+3     :     0.002806
      f-3     :     0.002125
 56 H s       :     0.596658  s :     0.596658
      pz      :     0.071138  p :     0.323701
      px      :     0.098467
      py      :     0.154096
      dz2     :     0.008736  d :     0.083684
      dxz     :     0.001648
      dyz     :     0.021492
      dx2y2   :     0.024156
      dxy     :     0.027652
 57 H s       :     0.612998  s :     0.612998
      pz      :     0.218666  p :     0.417919
      px      :     0.114145
      py      :     0.085107
      dz2     :     0.035129  d :     0.098408
      dxz     :     0.031973
      dyz     :     0.024406
      dx2y2   :     0.003420
      dxy     :     0.003480
 58 O s       :     3.208943  s :     3.208943
      pz      :     1.470194  p :     4.468380
      px      :     1.347294
      py      :     1.650892
      dz2     :     0.020027  d :     0.081836
      dxz     :     0.015870
      dyz     :     0.020713
      dx2y2   :     0.020752
      dxy     :     0.004474
      f0      :     0.002888  f :     0.018774
      f+1     :     0.005658
      f-1     :     0.002915
      f+2     :     0.002208
      f-2     :     0.001249
      f+3     :     0.002805
      f-3     :     0.001050
 59 H s       :     0.612539  s :     0.612539
      pz      :     0.098341  p :     0.372225
      px      :     0.162295
      py      :     0.111589
      dz2     :     0.008182  d :     0.098642
      dxz     :     0.032113
      dyz     :     0.001025
      dx2y2   :     0.023371
      dxy     :     0.033950
 60 H s       :     0.589958  s :     0.589958
      pz      :     0.191968  p :     0.407781
      px      :     0.087727
      py      :     0.128086
      dz2     :     0.033375  d :     0.095998
      dxz     :     0.020627
      dyz     :     0.026631
      dx2y2   :     0.008260
      dxy     :     0.007104
 61 O s       :     3.228176  s :     3.228176
      pz      :     1.580562  p :     4.477231
      px      :     1.588404
      py      :     1.308265
      dz2     :     0.005092  d :     0.072250
      dxz     :     0.013327
      dyz     :     0.022636
      dx2y2   :     0.013184
      dxy     :     0.018012
      f0      :     0.002251  f :     0.018078
      f+1     :     0.001070
      f-1     :     0.001183
      f+2     :     0.004002
      f-2     :     0.005152
      f+3     :     0.002008
      f-3     :     0.002411
 62 H s       :     0.613597  s :     0.613597
      pz      :     0.119700  p :     0.368955
      px      :     0.108876
      py      :     0.140378
      dz2     :     0.012985  d :     0.095963
      dxz     :     0.004848
      dyz     :     0.030080
      dx2y2   :     0.019372
      dxy     :     0.028678
 63 H s       :     0.613139  s :     0.613139
      pz      :     0.141866  p :     0.375327
      px      :     0.136454
      py      :     0.097007
      dz2     :     0.022848  d :     0.098541
      dxz     :     0.019666
      dyz     :     0.017624
      dx2y2   :     0.021840
      dxy     :     0.016562
 64 O s       :     3.203546  s :     3.203546
      pz      :     1.334183  p :     4.472766
      px      :     1.639445
      py      :     1.499138
      dz2     :     0.028853  d :     0.096712
      dxz     :     0.013555
      dyz     :     0.030325
      dx2y2   :     0.008227
      dxy     :     0.015752
      f0      :     0.005396  f :     0.019821
      f+1     :     0.001791
      f-1     :     0.004317
      f+2     :     0.003107
      f-2     :     0.002310
      f+3     :     0.000986
      f-3     :     0.001913
 65 H s       :     0.608370  s :     0.608370
      pz      :     0.086221  p :     0.352394
      px      :     0.109339
      py      :     0.156834
      dz2     :     0.018229  d :     0.092556
      dxz     :     0.009624
      dyz     :     0.021058
      dx2y2   :     0.020828
      dxy     :     0.022817
 66 H s       :     0.608302  s :     0.608302
      pz      :     0.231497  p :     0.486522
      px      :     0.127756
      py      :     0.127270
      dz2     :     0.029178  d :     0.103383
      dxz     :     0.034632
      dyz     :     0.032637
      dx2y2   :     0.003143
      dxy     :     0.003792
 67 O s       :     3.202890  s :     3.202890
      pz      :     1.601538  p :     4.474612
      px      :     1.406733
      py      :     1.466341
      dz2     :     0.012089  d :     0.097562
      dxz     :     0.028168
      dyz     :     0.006015
      dx2y2   :     0.017899
      dxy     :     0.033391
      f0      :     0.000904  f :     0.018938
      f+1     :     0.002770
      f-1     :     0.002192
      f+2     :     0.002809
      f-2     :     0.002330
      f+3     :     0.005680
      f-3     :     0.002254
 68 H s       :     0.607011  s :     0.607011
      pz      :     0.091363  p :     0.336332
      px      :     0.091050
      py      :     0.153919
      dz2     :     0.008486  d :     0.087957
      dxz     :     0.008060
      dyz     :     0.020415
      dx2y2   :     0.028571
      dxy     :     0.022425
 69 H s       :     0.616981  s :     0.616981
      pz      :     0.185178  p :     0.514253
      px      :     0.210920
      py      :     0.118156
      dz2     :     0.026444  d :     0.107818
      dxz     :     0.025584
      dyz     :     0.012961
      dx2y2   :     0.018647
      dxy     :     0.024183
 70 O s       :     3.213645  s :     3.213645
      pz      :     1.610898  p :     4.521409
      px      :     1.500953
      py      :     1.409558
      dz2     :     0.004395  d :     0.070496
      dxz     :     0.010839
      dyz     :     0.019011
      dx2y2   :     0.022686
      dxy     :     0.013564
      f0      :     0.002094  f :     0.017108
      f+1     :     0.000581
      f-1     :     0.001788
      f+2     :     0.003062
      f-2     :     0.001437
      f+3     :     0.003618
      f-3     :     0.004528
 71 H s       :     0.626016  s :     0.626016
      pz      :     0.114855  p :     0.377186
      px      :     0.170731
      py      :     0.091601
      dz2     :     0.014661  d :     0.100093
      dxz     :     0.027657
      dyz     :     0.007293
      dx2y2   :     0.028000
      dxy     :     0.022482
 72 H s       :     0.611421  s :     0.611421
      pz      :     0.139050  p :     0.430681
      px      :     0.103938
      py      :     0.187693
      dz2     :     0.016494  d :     0.096979
      dxz     :     0.006568
      dyz     :     0.026738
      dx2y2   :     0.021431
      dxy     :     0.025748
 73 O s       :     3.233064  s :     3.233064
      pz      :     1.496372  p :     4.536290
      px      :     1.450036
      py      :     1.589883
      dz2     :     0.009080  d :     0.075033
      dxz     :     0.015737
      dyz     :     0.018962
      dx2y2   :     0.010650
      dxy     :     0.020604
      f0      :     0.001320  f :     0.018331
      f+1     :     0.001671
      f-1     :     0.003601
      f+2     :     0.001971
      f-2     :     0.004379
      f+3     :     0.001176
      f-3     :     0.004212
 74 H s       :     0.607749  s :     0.607749
      pz      :     0.096127  p :     0.388529
      px      :     0.160533
      py      :     0.131868
      dz2     :     0.012210  d :     0.089155
      dxz     :     0.018878
      dyz     :     0.008531
      dx2y2   :     0.024683
      dxy     :     0.024853
 75 H s       :     0.616828  s :     0.616828
      pz      :     0.155784  p :     0.425979
      px      :     0.113326
      py      :     0.156870
      dz2     :     0.030398  d :     0.101661
      dxz     :     0.017271
      dyz     :     0.025578
      dx2y2   :     0.015049
      dxy     :     0.013364
 76 O s       :     3.216123  s :     3.216123
      pz      :     1.332353  p :     4.425875
      px      :     1.454291
      py      :     1.639230
      dz2     :     0.033505  d :     0.121262
      dxz     :     0.031014
      dyz     :     0.006346
      dx2y2   :     0.035427
      dxy     :     0.014970
      f0      :     0.007314  f :     0.022297
      f+1     :     0.003263
      f-1     :     0.001471
      f+2     :     0.004644
      f-2     :     0.000982
      f+3     :     0.003203
      f-3     :     0.001420
 77 H s       :     0.599836  s :     0.599836
      pz      :     0.153073  p :     0.334797
      px      :     0.082857
      py      :     0.098867
      dz2     :     0.029456  d :     0.087855
      dxz     :     0.026806
      dyz     :     0.028779
      dx2y2   :     0.001376
      dxy     :     0.001438
 78 H s       :     0.597341  s :     0.597341
      pz      :     0.088313  p :     0.395607
      px      :     0.207429
      py      :     0.099865
      dz2     :     0.015346  d :     0.090272
      dxz     :     0.021149
      dyz     :     0.006166
      dx2y2   :     0.022112
      dxy     :     0.025500
 79 O s       :     3.219386  s :     3.219386
      pz      :     1.596430  p :     4.490763
      px      :     1.393773
      py      :     1.500560
      dz2     :     0.004944  d :     0.070829
      dxz     :     0.013605
      dyz     :     0.010586
      dx2y2   :     0.020394
      dxy     :     0.021300
      f0      :     0.002282  f :     0.018097
      f+1     :     0.001216
      f-1     :     0.000371
      f+2     :     0.002611
      f-2     :     0.002605
      f+3     :     0.004052
      f-3     :     0.004961
 80 H s       :     0.616728  s :     0.616728
      pz      :     0.115105  p :     0.385426
      px      :     0.162158
      py      :     0.108164
      dz2     :     0.014407  d :     0.095356
      dxz     :     0.024583
      dyz     :     0.007723
      dx2y2   :     0.020932
      dxy     :     0.027712
 81 H s       :     0.623018  s :     0.623018
      pz      :     0.116959  p :     0.378917
      px      :     0.094074
      py      :     0.167884
      dz2     :     0.015549  d :     0.099288
      dxz     :     0.008022
      dyz     :     0.026101
      dx2y2   :     0.027530
      dxy     :     0.022086
 82 O s       :     3.186431  s :     3.186431
      pz      :     1.530411  p :     4.421976
      px      :     1.436036
      py      :     1.455529
      dz2     :     0.014874  d :     0.112513
      dxz     :     0.019245
      dyz     :     0.027588
      dx2y2   :     0.031712
      dxy     :     0.019095
      f0      :     0.002179  f :     0.022197
      f+1     :     0.002060
      f-1     :     0.001778
      f+2     :     0.005519
      f-2     :     0.001364
      f+3     :     0.005758
      f-3     :     0.003539
 83 H s       :     0.619090  s :     0.619090
      pz      :     0.114623  p :     0.410656
      px      :     0.189109
      py      :     0.106924
      dz2     :     0.013210  d :     0.105333
      dxz     :     0.030967
      dyz     :     0.003719
      dx2y2   :     0.029106
      dxy     :     0.028331
 84 H s       :     0.610669  s :     0.610669
      pz      :     0.119851  p :     0.372672
      px      :     0.090443
      py      :     0.162377
      dz2     :     0.019811  d :     0.096829
      dxz     :     0.008253
      dyz     :     0.026005
      dx2y2   :     0.020519
      dxy     :     0.022242
 85 O s       :     3.149688  s :     3.149688
      pz      :     1.456349  p :     4.445846
      px      :     1.534793
      py      :     1.454705
      dz2     :     0.035364  d :     0.084332
      dxz     :     0.013501
      dyz     :     0.004595
      dx2y2   :     0.011305
      dxy     :     0.019567
      f0      :     0.003730  f :     0.017759
      f+1     :     0.004025
      f-1     :     0.003429
      f+2     :     0.001486
      f-2     :     0.000413
      f+3     :     0.003647
      f-3     :     0.001028
 86 H s       :     0.627912  s :     0.627912
      pz      :     0.232211  p :     0.472293
      px      :     0.130574
      py      :     0.109507
      dz2     :     0.037989  d :     0.113970
      dxz     :     0.032888
      dyz     :     0.031315
      dx2y2   :     0.005630
      dxy     :     0.006148
 87 H s       :     0.627830  s :     0.627830
      pz      :     0.108465  p :     0.499238
      px      :     0.151784
      py      :     0.238990
      dz2     :     0.008818  d :     0.112208
      dxz     :     0.008150
      dyz     :     0.028602
      dx2y2   :     0.036397
      dxy     :     0.030242
 88 O s       :     3.235940  s :     3.235940
      pz      :     1.651399  p :     4.542642
      px      :     1.435659
      py      :     1.455584
      dz2     :     0.007057  d :     0.065553
      dxz     :     0.009222
      dyz     :     0.007222
      dx2y2   :     0.027219
      dxy     :     0.014834
      f0      :     0.002029  f :     0.016344
      f+1     :     0.000321
      f-1     :     0.000504
      f+2     :     0.005385
      f-2     :     0.001591
      f+3     :     0.003660
      f-3     :     0.002854
 89 H s       :     0.614126  s :     0.614126
      pz      :     0.117083  p :     0.407563
      px      :     0.092751
      py      :     0.197729
      dz2     :     0.012011  d :     0.093572
      dxz     :     0.004884
      dyz     :     0.028944
      dx2y2   :     0.025851
      dxy     :     0.021882
 90 H s       :     0.621206  s :     0.621206
      pz      :     0.117454  p :     0.355549
      px      :     0.156068
      py      :     0.082028
      dz2     :     0.013333  d :     0.091367
      dxz     :     0.028263
      dyz     :     0.004661
      dx2y2   :     0.023852
      dxy     :     0.021258
 91 O s       :     3.217454  s :     3.217454
      pz      :     1.573755  p :     4.466074
      px      :     1.378940
      py      :     1.513379
      dz2     :     0.009033  d :     0.076948
      dxz     :     0.019114
      dyz     :     0.008966
      dx2y2   :     0.007717
      dxy     :     0.032118
      f0      :     0.000610  f :     0.018066
      f+1     :     0.002702
      f-1     :     0.002269
      f+2     :     0.001467
      f-2     :     0.004036
      f+3     :     0.004400
      f-3     :     0.002582
 92 H s       :     0.627129  s :     0.627129
      pz      :     0.108263  p :     0.388234
      px      :     0.120559
      py      :     0.159412
      dz2     :     0.008744  d :     0.102570
      dxz     :     0.015971
      dyz     :     0.018577
      dx2y2   :     0.034084
      dxy     :     0.025193
 93 H s       :     0.609351  s :     0.609351
      pz      :     0.129839  p :     0.345332
      px      :     0.111479
      py      :     0.104014
      dz2     :     0.022925  d :     0.089659
      dxz     :     0.020334
      dyz     :     0.014195
      dx2y2   :     0.013691
      dxy     :     0.018514
 94 O s       :     3.149240  s :     3.149240
      pz      :     1.554032  p :     4.353954
      px      :     1.340733
      py      :     1.459189
      dz2     :     0.028823  d :     0.121863
      dxz     :     0.017947
      dyz     :     0.018440
      dx2y2   :     0.025194
      dxy     :     0.031458
      f0      :     0.002861  f :     0.020982
      f+1     :     0.001246
      f-1     :     0.002834
      f+2     :     0.002604
      f-2     :     0.002038
      f+3     :     0.006780
      f-3     :     0.002620
 95 H s       :     0.574619  s :     0.574619
      pz      :     0.110831  p :     0.509405
      px      :     0.138508
      py      :     0.260066
      dz2     :     0.009313  d :     0.107294
      dxz     :     0.010057
      dyz     :     0.027356
      dx2y2   :     0.034496
      dxy     :     0.026073
 96 H s       :     0.613412  s :     0.613412
      pz      :     0.122110  p :     0.372476
      px      :     0.150946
      py      :     0.099420
      dz2     :     0.016858  d :     0.101331
      dxz     :     0.029399
      dyz     :     0.006037
      dx2y2   :     0.020781
      dxy     :     0.028256
 97 O s       :     3.200273  s :     3.200273
      pz      :     1.504649  p :     4.463856
      px      :     1.534088
      py      :     1.425119
      dz2     :     0.016766  d :     0.083428
      dxz     :     0.008472
      dyz     :     0.022641
      dx2y2   :     0.012743
      dxy     :     0.022806
      f0      :     0.000748  f :     0.017756
      f+1     :     0.002570
      f-1     :     0.004874
      f+2     :     0.001773
      f-2     :     0.002020
      f+3     :     0.003095
      f-3     :     0.002674
 98 H s       :     0.591787  s :     0.591787
      pz      :     0.191987  p :     0.420023
      px      :     0.100886
      py      :     0.127150
      dz2     :     0.029149  d :     0.088632
      dxz     :     0.018678
      dyz     :     0.021703
      dx2y2   :     0.007990
      dxy     :     0.011111
 99 H s       :     0.642519  s :     0.642519
      pz      :     0.099441  p :     0.385661
      px      :     0.151133
      py      :     0.135087
      dz2     :     0.009078  d :     0.102202
      dxz     :     0.014032
      dyz     :     0.018070
      dx2y2   :     0.034760
      dxy     :     0.026262
100 O s       :     3.210026  s :     3.210026
      pz      :     1.325818  p :     4.488239
      px      :     1.628111
      py      :     1.534310
      dz2     :     0.009101  d :     0.065018
      dxz     :     0.012650
      dyz     :     0.032741
      dx2y2   :     0.005872
      dxy     :     0.004654
      f0      :     0.001258  f :     0.015495
      f+1     :     0.002226
      f-1     :     0.004161
      f+2     :     0.003654
      f-2     :     0.002816
      f+3     :     0.000379
      f-3     :     0.001001
101 H s       :     0.624366  s :     0.624366
      pz      :     0.127753  p :     0.363699
      px      :     0.125266
      py      :     0.110681
      dz2     :     0.025717  d :     0.094314
      dxz     :     0.023569
      dyz     :     0.024562
      dx2y2   :     0.010509
      dxy     :     0.009958
102 H s       :     0.626589  s :     0.626589
      pz      :     0.117471  p :     0.381728
      px      :     0.109980
      py      :     0.154277
      dz2     :     0.024430  d :     0.099606
      dxz     :     0.017913
      dyz     :     0.025441
      dx2y2   :     0.014967
      dxy     :     0.016854
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630 Q 
631 Q 
632 Q 
633 Q 
634 Q 
635 Q 
636 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      6.3904     6.0000    -0.3904     3.6250     3.6250    -0.0000
  1 H      0.7986     1.0000     0.2014     0.9445     0.9445    -0.0000
  2 H      0.7105     1.0000     0.2895     0.8655     0.8655    -0.0000
  3 C      6.4909     6.0000    -0.4909     3.6071     3.6071    -0.0000
  4 H      0.7452     1.0000     0.2548     0.8884     0.8884    -0.0000
  5 H      0.7483     1.0000     0.2517     0.9497     0.9497    -0.0000
  6 C      6.2116     6.0000    -0.2116     3.6597     3.6597    -0.0000
  7 H      0.8113     1.0000     0.1887     0.9402     0.9402    -0.0000
  8 H      0.7719     1.0000     0.2281     0.9224     0.9224    -0.0000
  9 C      6.3107     6.0000    -0.3107     3.7424     3.7424    -0.0000
 10 H      0.7711     1.0000     0.2289     0.9368     0.9368    -0.0000
 11 H      0.7385     1.0000     0.2615     0.9136     0.9136     0.0000
 12 O      8.5288     8.0000    -0.5288     1.7866     1.7866     0.0000
 13 H      0.7592     1.0000     0.2408     0.9907     0.9907    -0.0000
 14 O      8.4247     8.0000    -0.4247     1.7402     1.7402     0.0000
 15 H      0.8149     1.0000     0.1851     1.0288     1.0288     0.0000
 16 O      8.5104     8.0000    -0.5104     2.0736     2.0736    -0.0000
 17 H      0.7048     1.0000     0.2952     0.9520     0.9520     0.0000
 18 H      0.7698     1.0000     0.2302     0.9841     0.9841     0.0000
 19 O      8.6178     8.0000    -0.6178     1.9921     1.9921    -0.0000
 20 H      0.8040     1.0000     0.1960     1.0303     1.0303    -0.0000
 21 H      0.6398     1.0000     0.3602     0.8944     0.8944     0.0000
 22 O      8.4786     8.0000    -0.4786     2.0362     2.0362    -0.0000
 23 H      0.7594     1.0000     0.2406     0.9690     0.9690     0.0000
 24 H      0.7839     1.0000     0.2161     1.0154     1.0154    -0.0000
 25 O      8.5903     8.0000    -0.5903     1.8905     1.8905     0.0000
 26 H      0.6924     1.0000     0.3076     0.9037     0.9037     0.0000
 27 H      0.7711     1.0000     0.2289     1.0029     1.0029     0.0000
 28 O      8.5788     8.0000    -0.5788     1.9022     1.9022    -0.0000
 29 H      0.7561     1.0000     0.2439     0.9845     0.9845     0.0000
 30 H      0.6747     1.0000     0.3253     0.9444     0.9444    -0.0000
 31 O      8.5309     8.0000    -0.5309     1.9054     1.9054    -0.0000
 32 H      0.7628     1.0000     0.2372     1.0192     1.0192    -0.0000
 33 H      0.7181     1.0000     0.2819     0.9383     0.9383    -0.0000
 34 O      8.5342     8.0000    -0.5342     1.8773     1.8773     0.0000
 35 H      0.6829     1.0000     0.3171     0.9181     0.9181    -0.0000
 36 H      0.7583     1.0000     0.2417     0.9794     0.9794    -0.0000
 37 O      8.4968     8.0000    -0.4968     1.9304     1.9304     0.0000
 38 H      0.8193     1.0000     0.1807     1.0245     1.0245    -0.0000
 39 H      0.6747     1.0000     0.3253     0.9314     0.9314     0.0000
 40 O      8.4113     8.0000    -0.4113     1.9630     1.9630    -0.0000
 41 H      0.7505     1.0000     0.2495     0.9689     0.9689    -0.0000
 42 H      0.7813     1.0000     0.2187     0.9978     0.9978    -0.0000
 43 O      8.7475     8.0000    -0.7475     1.7427     1.7427    -0.0000
 44 H      0.6466     1.0000     0.3534     0.9002     0.9002    -0.0000
 45 H      0.6634     1.0000     0.3366     0.9492     0.9492    -0.0000
 46 O      8.4608     8.0000    -0.4608     1.9595     1.9595     0.0000
 47 H      0.7374     1.0000     0.2626     0.9656     0.9656     0.0000
 48 H      0.7697     1.0000     0.2303     0.9730     0.9730     0.0000
 49 O      8.6469     8.0000    -0.6469     1.7749     1.7749    -0.0000
 50 H      0.6801     1.0000     0.3199     0.9236     0.9236    -0.0000
 51 H      0.6620     1.0000     0.3380     0.9117     0.9117    -0.0000
 52 O      8.5768     8.0000    -0.5768     1.8982     1.8982    -0.0000
 53 H      0.7383     1.0000     0.2617     0.9649     0.9649     0.0000
 54 H      0.6787     1.0000     0.3213     0.9284     0.9284    -0.0000
 55 O      8.6526     8.0000    -0.6526     1.8960     1.8960    -0.0000
 56 H      0.6230     1.0000     0.3770     0.8812     0.8812    -0.0000
 57 H      0.7018     1.0000     0.2982     0.9528     0.9528     0.0000
 58 O      8.6125     8.0000    -0.6125     1.8420     1.8420     0.0000
 59 H      0.6924     1.0000     0.3076     0.9319     0.9319    -0.0000
 60 H      0.6815     1.0000     0.3185     0.9466     0.9466     0.0000
 61 O      8.6187     8.0000    -0.6187     1.8907     1.8907     0.0000
 62 H      0.6840     1.0000     0.3160     0.9303     0.9303     0.0000
 63 H      0.6655     1.0000     0.3345     0.9177     0.9177    -0.0000
 64 O      8.6224     8.0000    -0.6224     1.9269     1.9269     0.0000
 65 H      0.6739     1.0000     0.3261     0.9282     0.9282     0.0000
 66 H      0.7103     1.0000     0.2897     0.9434     0.9434     0.0000
 67 O      8.5911     8.0000    -0.5911     1.8780     1.8780    -0.0000
 68 H      0.6940     1.0000     0.3060     0.9461     0.9461     0.0000
 69 H      0.7454     1.0000     0.2546     0.9609     0.9609     0.0000
 70 O      8.5611     8.0000    -0.5611     1.8649     1.8649     0.0000
 71 H      0.7214     1.0000     0.2786     0.9561     0.9561     0.0000
 72 H      0.7249     1.0000     0.2751     1.0161     1.0161    -0.0000
 73 O      8.5989     8.0000    -0.5989     1.8433     1.8433    -0.0000
 74 H      0.7048     1.0000     0.2952     0.9781     0.9781     0.0000
 75 H      0.7244     1.0000     0.2756     0.9641     0.9641    -0.0000
 76 O      8.5581     8.0000    -0.5581     2.0197     2.0197     0.0000
 77 H      0.6682     1.0000     0.3318     0.9092     0.9092    -0.0000
 78 H      0.7079     1.0000     0.2921     0.9584     0.9584     0.0000
 79 O      8.5339     8.0000    -0.5339     1.8742     1.8742    -0.0000
 80 H      0.7311     1.0000     0.2689     0.9579     0.9579     0.0000
 81 H      0.7278     1.0000     0.2722     0.9729     0.9729    -0.0000
 82 O      8.4378     8.0000    -0.4378     1.8636     1.8636    -0.0000
 83 H      0.8211     1.0000     0.1789     1.0395     1.0395    -0.0000
 84 H      0.7512     1.0000     0.2488     0.9677     0.9677     0.0000
 85 O      8.5089     8.0000    -0.5089     1.8904     1.8904    -0.0000
 86 H      0.7579     1.0000     0.2421     0.9578     0.9578    -0.0000
 87 H      0.7814     1.0000     0.2186     0.9862     0.9862    -0.0000
 88 O      8.6381     8.0000    -0.6381     1.8634     1.8634    -0.0000
 89 H      0.7021     1.0000     0.2979     0.9633     0.9633    -0.0000
 90 H      0.6773     1.0000     0.3227     0.9211     0.9211    -0.0000
 91 O      8.5558     8.0000    -0.5558     1.9062     1.9062    -0.0000
 92 H      0.7298     1.0000     0.2702     0.9504     0.9504    -0.0000
 93 H      0.6878     1.0000     0.3122     0.9380     0.9380    -0.0000
 94 O      8.5627     8.0000    -0.5627     1.9152     1.9152    -0.0000
 95 H      0.6881     1.0000     0.3119     0.9267     0.9267     0.0000
 96 H      0.7082     1.0000     0.2918     0.9443     0.9443    -0.0000
 97 O      8.5217     8.0000    -0.5217     1.8607     1.8607     0.0000
 98 H      0.6482     1.0000     0.3518     0.8964     0.8964    -0.0000
 99 H      0.8165     1.0000     0.1835     1.0063     1.0063     0.0000
100 O      8.5944     8.0000    -0.5944     1.8997     1.8997    -0.0000
101 H      0.7123     1.0000     0.2877     0.9656     0.9656    -0.0000
102 H      0.6795     1.0000     0.3205     0.9265     0.9265    -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
167 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
168 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
169 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
170 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
171 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
172 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
173 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
174 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
175 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
176 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
177 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
178 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
179 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
180 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
181 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
182 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
183 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
184 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
185 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
186 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
187 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
188 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
189 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
190 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
191 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
192 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
193 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
194 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
195 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
196 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
197 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
198 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
199 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
200 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
201 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
202 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
203 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
204 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
205 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
206 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
207 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
208 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
209 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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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
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
625 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
626 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
627 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
628 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
629 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
630 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
631 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
632 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
633 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
634 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
635 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
636 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9969 B(  0-C ,  2-H ) :   0.9459 B(  0-C ,  3-C ) :   0.5918 
B(  0-C ,  6-C ) :   0.1122 B(  0-C , 14-O ) :   0.8208 B(  3-C ,  4-H ) :   1.0373 
B(  3-C ,  5-H ) :   0.9668 B(  3-C ,  6-C ) :   0.7603 B(  3-C , 97-O ) :   0.1600 
B(  6-C ,  7-H ) :   0.9712 B(  6-C ,  8-H ) :   1.0097 B(  6-C ,  9-C ) :   0.8712 
B(  9-C , 10-H ) :   0.9730 B(  9-C , 11-H ) :   0.9519 B(  9-C , 12-O ) :   0.7643 
B( 12-O , 13-H ) :   0.9273 B( 14-O , 15-H ) :   0.8931 B( 16-O , 17-H ) :   0.9111 
B( 16-O , 18-H ) :   0.9480 B( 19-O , 20-H ) :   0.9672 B( 19-O , 21-H ) :   0.8596 
B( 22-O , 23-H ) :   0.9675 B( 22-O , 24-H ) :   0.9625 B( 25-O , 26-H ) :   0.8594 
B( 25-O , 27-H ) :   0.9545 B( 28-O , 29-H ) :   0.9600 B( 28-O , 30-H ) :   0.8360 
B( 30-H , 76-O ) :   0.1001 B( 31-O , 32-H ) :   0.9633 B( 31-O , 33-H ) :   0.9207 
B( 34-O , 35-H ) :   0.9023 B( 34-O , 36-H ) :   0.9651 B( 37-O , 38-H ) :   1.0068 
B( 37-O , 39-H ) :   0.8557 B( 40-O , 41-H ) :   0.9512 B( 40-O , 42-H ) :   0.9826 
B( 43-O , 44-H ) :   0.8360 B( 43-O , 45-H ) :   0.8753 B( 46-O , 47-H ) :   0.9508 
B( 46-O , 48-H ) :   0.9461 B( 49-O , 50-H ) :   0.9068 B( 49-O , 51-H ) :   0.8423 
B( 52-O , 53-H ) :   0.9274 B( 52-O , 54-H ) :   0.9242 B( 55-O , 56-H ) :   0.8832 
B( 55-O , 57-H ) :   0.8908 B( 58-O , 59-H ) :   0.9164 B( 58-O , 60-H ) :   0.8761 
B( 61-O , 62-H ) :   0.9217 B( 61-O , 63-H ) :   0.9072 B( 64-O , 65-H ) :   0.9319 
B( 64-O , 66-H ) :   0.8892 B( 67-O , 68-H ) :   0.9435 B( 67-O , 69-H ) :   0.8884 
B( 70-O , 71-H ) :   0.9440 B( 70-O , 72-H ) :   0.9243 B( 73-O , 74-H ) :   0.9189 
B( 73-O , 75-H ) :   0.9128 B( 76-O , 77-H ) :   0.9047 B( 76-O , 78-H ) :   0.9182 
B( 79-O , 80-H ) :   0.9108 B( 79-O , 81-H ) :   0.9634 B( 82-O , 83-H ) :   0.9643 
B( 82-O , 84-H ) :   0.9182 B( 85-O , 86-H ) :   0.9282 B( 85-O , 87-H ) :   0.9280 
B( 88-O , 89-H ) :   0.8963 B( 88-O , 90-H ) :   0.9181 B( 91-O , 92-H ) :   0.9476 
B( 91-O , 93-H ) :   0.9280 B( 94-O , 95-H ) :   0.8419 B( 94-O , 96-H ) :   0.9383 
B( 97-O , 98-H ) :   0.8419 B( 97-O , 99-H ) :   0.9859 B(100-O ,101-H ) :   0.9557 
B(100-O ,102-H ) :   0.9221 

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

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

Total SCF time: 0 days 0 hours 10 min 11 sec 

Total time                  ....     611.406 sec
Sum of individual times     ....     594.231 sec  ( 97.2%)

Fock matrix formation       ....     529.266 sec  ( 86.6%)
  Split-RI-J                ....      44.084 sec  (  8.3% of F)
  Chain of spheres X        ....     445.648 sec  ( 84.2% of F)
  XC integration            ....      31.802 sec  (  6.0% of F)
    Basis function eval.    ....       6.046 sec  ( 19.0% of XC)
    Density eval.           ....      13.255 sec  ( 41.7% of XC)
    XC-Functional eval.     ....       0.286 sec  (  0.9% of XC)
    XC-Potential eval.      ....       8.618 sec  ( 27.1% of XC)
Diagonalization             ....      10.355 sec  (  1.7%)
Density matrix formation    ....       1.870 sec  (  0.3%)
Population analysis         ....       3.276 sec  (  0.5%)
Initial guess               ....       5.452 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      11.276 sec  (  1.8%)
SOSCF solution              ....      10.738 sec  (  1.8%)
Grid generation             ....      21.998 sec  (  3.6%)

Maximum memory used throughout the entire SCF-calculation: 1048.5 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2698.497651382154
-------------------------   --------------------



           ************************************************************
           *        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                  ...  637
Basis set dimensions             ... 2562
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 ( 26.3 sec)
RI-J gradient            (SHARK) ... done ( 10.4 sec)
COSX-gradient                    ... done (117.3 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1602 FIXED CARTESIAN COORDINATES
   1   C   :    0.016562278    0.009502208   -0.017455432
   2   H   :    0.000681142   -0.004544744    0.007368987
   3   H   :   -0.009471953   -0.011679964   -0.001777428
   4   C   :   -0.023608281   -0.017249184    0.029626672
   5   H   :   -0.001304571    0.013582823   -0.000376605
   6   H   :    0.009373676   -0.001927539    0.003289129
   7   C   :   -0.013106693    0.005807945    0.056457066
   8   H   :   -0.015939211   -0.011176467   -0.023098351
   9   H   :    0.014503644    0.010471040   -0.029799575
  10   C   :    0.002369121    0.019666096   -0.015546142
  11   H   :    0.003315062   -0.005544920   -0.004004030
  12   H   :    0.000915943   -0.007142368   -0.006102227
  13   O   :   -0.000705745    0.004909955    0.000059257
  14   H   :    0.004808322   -0.007899374    0.008436499
  15   O   :    0.020128342    0.001925623   -0.010980286
  16   H   :   -0.000088650   -0.008526623   -0.000608087
  17   O   :   -0.005748858   -0.017131707   -0.000390267
  18   H   :   -0.002491393    0.006139155   -0.002137753
  19   H   :    0.008439690    0.009938557   -0.001007204
  20   O   :    0.025530097   -0.000343918   -0.026156265
  21   H   :   -0.009378301   -0.008596797    0.018651954
  22   H   :   -0.013669789    0.007298564    0.006718494
  23   O   :   -0.010687656   -0.009354982   -0.017842301
  24   H   :   -0.003979724   -0.006539036   -0.005112792
  25   H   :    0.015717606    0.011648627    0.022119152
  26   O   :    0.013357609    0.033073372    0.011709741
  27   H   :   -0.002445647   -0.008579955    0.014106071
  28   H   :   -0.009189019   -0.018167737   -0.013511007
  29   O   :    0.023223878   -0.004165037    0.004697521
  30   H   :    0.003124580    0.001632422   -0.000055405
  31   H   :   -0.029812417    0.000653649   -0.003781280
  32   O   :    0.016578019   -0.045354480    0.028864791
  33   H   :   -0.011049967    0.033346924   -0.042696821
  34   H   :    0.005468821    0.014325727    0.021743561
  35   O   :    0.007970245   -0.014680559   -0.010950067
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 595   Q   :    0.341033662   -0.140922409    0.073675534
 596   Q   :   -0.188357152    0.156798210   -0.132630677
 597   Q   :    0.097977325   -0.242496275   -0.050568901
 598   Q   :    0.086329495    0.083837026    0.180260169
 599   Q   :    0.083278240    0.035059531   -0.287059482
 600   Q   :   -0.122429601    0.212329793    0.177843046
 601   Q   :    0.038738158   -0.258732517    0.103550435
 602   Q   :    0.026389773   -0.260043696   -0.075967703
 603   Q   :   -0.191846454    0.193792142   -0.052725139
 604   Q   :    0.163815521    0.066987045    0.140975419
 605   Q   :    0.154570921   -0.045833275    0.239915765
 606   Q   :    0.055963549   -0.108113537   -0.262857836
 607   Q   :   -0.207044193    0.152374149    0.031457058
 608   Q   :   -0.208433686   -0.138411583    0.091427704
 609   Q   :    0.251952803   -0.023469428    0.104074555
 610   Q   :   -0.035942617    0.158973739   -0.190105409
 611   Q   :    0.096699724   -0.003901487   -0.251585483
 612   Q   :   -0.069381838   -0.216769268    0.156951488
 613   Q   :   -0.028531122    0.217408651    0.099171255
 614   Q   :   -0.111665090   -0.150537739    0.246250443
 615   Q   :    0.228165860    0.140254224    0.004271585
 616   Q   :   -0.118211972    0.006584052   -0.261800225
 617   Q   :    0.174110889    0.103460794   -0.201440903
 618   Q   :   -0.249839857    0.087851611    0.071252103
 619   Q   :    0.075073722   -0.206222668    0.128534874
 620   Q   :    0.168333299   -0.190693383    0.141942383
 621   Q   :    0.057547681    0.154642431   -0.218026590
 622   Q   :   -0.222272060    0.030031128    0.077030634
 623   Q   :   -0.120653909    0.250733327   -0.053676967
 624   Q   :    0.248984442   -0.081299401   -0.035094183
 625   Q   :   -0.139688229   -0.172238538    0.076936364
 626   Q   :   -0.205833708    0.210322860    0.029221583
 627   Q   :   -0.009343521   -0.236830159   -0.065567840
 628   Q   :    0.212077931    0.035617049    0.029444466
 629   Q   :   -0.289029043   -0.010152139   -0.066808312
 630   Q   :    0.103996103    0.063171621    0.223664337
 631   Q   :    0.178510675   -0.058544945   -0.156776143
 632   Q   :   -0.066646323   -0.226965537    0.154526322
 633   Q   :   -0.161729228    0.060039509   -0.266572909
 634   Q   :    0.230330800    0.162435701    0.103069743
 635   Q   :    0.102256911    0.009455123    0.227879212
 636   Q   :   -0.117656060   -0.195260210   -0.115679595
 637   Q   :    0.005845266    0.196948235   -0.095855861

Difference to translation invariance:
           :    0.0011164568   -0.0000583214    0.0000835432

Difference to rotation invariance:
           :    0.0078979137    0.0197200107   -0.0219421357

Norm of the cartesian gradient     ...    6.4234182066
RMS gradient                       ...    0.1469385855
MAX gradient                       ...    0.3410336622

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

Total SCF gradient time            ...      191.998 sec

One electron gradient       ....      26.317 sec  ( 13.7%)
RI-J Coulomb gradient       ....      10.369 sec  (  5.4%)
COSX gradient               ....     117.335 sec  ( 61.1%)
XC gradient                 ....      16.456 sec  (  8.6%)

Maximum memory used throughout the entire SCFGRAD-calculation: 760.4 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                                         ... final034.orca.gbw
Electron density                                ... final034.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.995905, 21.771916 21.143028)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      1.49548      -1.09447       1.09557
Nuclear contribution   :    -13.27406      13.88576      13.58119
                        -----------------------------------------
Total Dipole Moment    :    -11.77858      12.79129      14.67676
                        -----------------------------------------
Magnitude (a.u.)       :     22.75432
Magnitude (Debye)      :     57.83689



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002034     0.001627     0.001309 
Rotational constants in MHz :    60.980767    48.791004    39.255477 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -2.269519    18.955978   -12.380605 
x,y,z [Debye]:    -5.768660    48.182267   -31.468997 

 

Timings for individual modules:

Sum of individual times         ...      825.393 sec (=  13.757 min)
GTO integral calculation        ...       12.767 sec (=   0.213 min)   1.5 %
SCF iterations                  ...      616.160 sec (=  10.269 min)  74.7 %
SCF Gradient evaluation         ...      196.466 sec (=   3.274 min)  23.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 13 minutes 52 seconds 951 msec
