
                                 *****************
                                 * 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 = final094.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  11.88  11.68  11.44  #1
| 28>   H  12.12  12.29  10.59  #2
| 29>   H  12  10.53  11.2  #3
| 30>   C  10.44  11.9  11.85  #4
| 31>   H  10.19  11.03  12.47  #5
| 32>   H  10.26  12.75  12.5  #6
| 33>   C  9.47  11.89  10.64  #7
| 34>   H  9.85  12.49  9.8  #8
| 35>   H  8.63  12.5  10.9  #9
| 36>   C  8.92  10.55  10.2  #10
| 37>   H  8.07  10.58  9.48  #11
| 38>   H  8.42  10.02  11.04  #12
| 39>   O  9.99  9.79  9.56  #13
| 40>   H  9.48  8.97  9.16  #14
| 41>   O  12.69  12.06  12.56  #15
| 42>   H  13.65  12.03  12.29  #16
| 43>   O  12.75  10.03  8.93  #17
| 44>   H  11.85  9.75  9.21  #18
| 45>   H  13.4  9.63  9.56  #19
| 46>   O  7.24  10.54  13.97  #20
| 47>   H  7.77  9.82  13.65  #21
| 48>   H  6.55  10.88  13.34  #22
| 49>   O  13.37  13.64  8.53  #23
| 50>   H  13.85  14.05  7.77  #24
| 51>   H  12.63  13.14  8.17  #25
| 52>   O  8.65  7.96  7.95  #26
| 53>   H  8.05  8.53  7.48  #27
| 54>   H  8.28  7.4  8.67  #28
| 55>   O  8.52  12.81  14.85  #29
| 56>   H  8.01  11.96  14.63  #30
| 57>   H  8.18  13.45  14.21  #31
| 58>   O  8.49  12.86  17.67  #32
| 59>   H  8.37  12.88  16.75  #33
| 60>   H  9.33  13.26  17.84  #34
| 61>   O  5.93  8.48  11.09  #35
| 62>   H  5.34  9.24  11  #36
| 63>   H  5.86  8.12  11.97  #37
| 64>   O  12.66  15.19  10.6  #38
| 65>   H  13.01  14.68  9.88  #39
| 66>   H  11.76  15.23  10.31  #40
| 67>   O  15.18  14.23  6.48  #41
| 68>   H  14.56  13.7  5.96  #42
| 69>   H  15.38  15.05  5.97  #43
| 70>   O  6.19  6.56  9.1  #44
| 71>   H  6.15  6.86  8.2  #45
| 72>   H  5.91  7.3  9.74  #46
| 73>   O  7.17  10.07  6.14  #47
| 74>   H  7.33  9.67  5.29  #48
| 75>   H  7.82  10.81  6.21  #49
| 76>   O  10.78  7.19  6.29  #50
| 77>   H  10.1  7.67  6.79  #51
| 78>   H  11.47  7.09  6.91  #52
| 79>   O  9.35  9.95  16.35  #53
| 80>   H  9.35  10.44  17.16  #54
| 81>   H  8.42  9.67  16.16  #55
| 82>   O  11.73  7.3  10.51  #56
| 83>   H  10.98  7.75  10.84  #57
| 84>   H  12.43  7.6  11.08  #58
| 85>   O  15.39  9.46  10.57  #59
| 86>   H  15.81  10.13  11.15  #60
| 87>   H  15.14  8.69  11.12  #61
| 88>   O  15.76  14.43  9.79  #62
| 89>   H  15.65  14.55  10.72  #63
| 90>   H  15.2  13.65  9.63  #64
| 91>   O  5.72  12.77  8  #65
| 92>   H  4.81  13.02  7.68  #66
| 93>   H  5.78  11.82  8.2  #67
| 94>   O  9.16  14.62  7.82  #68
| 95>   H  9.04  15.49  7.4  #69
| 96>   H  9.54  13.97  7.19  #70
| 97>   O  8.36  14.79  12.53  #71
| 98>   H  7.62  14.61  11.94  #72
| 99>   H  8.33  15.67  12.91  #73
|100>   O  15.39  11.75  12.38  #74
|101>   H  15.19  11.67  13.35  #75
|102>   H  15.51  12.74  12.27  #76
|103>   O  10.01  15.45  10.15  #77
|104>   H  9.49  15.04  10.91  #78
|105>   H  9.86  14.89  9.38  #79
|106>   O  9.06  8.47  12.85  #80
|107>   H  8.72  7.91  12.13  #81
|108>   H  9.66  7.87  13.34  #82
|109>   O  11.6  11.89  7.26  #83
|110>   H  12.06  12.09  6.44  #84
|111>   H  11.97  11.07  7.65  #85
|112>   O  8.55  6.22  10.97  #86
|113>   H  7.67  6.14  10.54  #87
|114>   H  9.06  5.63  10.43  #88
|115>   O  12.62  8.76  13.12  #89
|116>   H  11.72  8.63  13.48  #90
|117>   H  12.79  9.66  12.93  #91
|118>   O  12.64  16.78  7.47  #92
|119>   H  13.48  17  7.86  #93
|120>   H  12.31  15.97  7.81  #94
|121>   O  6.31  13.89  10.91  #95
|122>   H  5.92  13.11  11.43  #96
|123>   H  6.25  13.67  9.97  #97
|124>   O  11.33  12.31  14.96  #98
|125>   H  11.66  12.17  14.05  #99
|126>   H  10.42  12.31  14.88  #100
|127>   O  5.18  11.69  12.37  #101
|128>   H  4.61  12.06  13.07  #102
|129>   H  4.6  11.32  11.66  #103
|130>   O  15.79  11.43  8.24  #104
|131>   H  14.94  11.79  7.96  #105
|132>   H  15.51  10.63  8.61  #106
|133>   O  5.3  9.62  8.13  #107
|134>   H  4.54  9.16  7.78  #108
|135>   H  5.97  9.78  7.45  #109
|136>   Q  0.6645  18.86$  8.48$  12.2$
|137>   Q  0.6645  17.54$  7.72$  12.78$
|138>   Q  -1.3290  18.33$  7.8$  12.43$
|139>   Q  0.6645  8.18$  3.11$  8.31$
|140>   Q  0.6645  6.94$  2.85$  9.04$
|141>   Q  -1.3290  7.65$  2.64$  8.68$
|142>   Q  0.6645  19.71$  10.45$  4.11$
|143>   Q  0.6645  18.9$  11.07$  5.22$
|144>   Q  -1.3290  19.57$  10.98$  4.73$
|145>   Q  0.6645  7.89$  6.01$  18.76$
|146>   Q  0.6645  8.43$  4.6$  18.81$
|147>   Q  -1.3290  8.21$  5.33$  18.43$
|148>   Q  0.6645  21.19$  6.48$  7.23$
|149>   Q  0.6645  22.27$  7.12$  8.07$
|150>   Q  -1.3290  21.47$  6.92$  7.87$
|151>   Q  0.6645  11.9$  5.33$  18.97$
|152>   Q  0.6645  10.49$  5.6$  18.56$
|153>   Q  -1.3290  11.09$  5.16$  18.92$
|154>   Q  0.6645  14.26$  8.41$  5.54$
|155>   Q  0.6645  13.08$  8.9$  6.36$
|156>   Q  -1.3290  13.7$  8.97$  5.82$
|157>   Q  0.6645  9.19$  16.76$  5.51$
|158>   Q  0.6645  9.6$  17.96$  6.36$
|159>   Q  -1.3290  9.12$  17.25$  6.18$
|160>   Q  0.6645  5.09$  4.75$  9.17$
|161>   Q  0.6645  4.49$  3.34$  8.83$
|162>   Q  -1.3290  5.11$  3.93$  9.03$
|163>   Q  0.6645  20.66$  16.2$  14.02$
|164>   Q  0.6645  22.07$  16.82$  13.9$
|165>   Q  -1.3290  21.28$  16.73$  14.18$
|166>   Q  0.6645  18.05$  6.69$  16.91$
|167>   Q  0.6645  18.41$  7.79$  18.03$
|168>   Q  -1.3290  17.97$  7.12$  17.68$
|169>   Q  0.6645  8.78$  6.55$  3.73$
|170>   Q  0.6645  7.23$  6.44$  3.85$
|171>   Q  -1.3290  8.01$  6.69$  4.07$
|172>   Q  0.6645  17.24$  13.86$  7.38$
|173>   Q  0.6645  18.68$  13.86$  7.93$
|174>   Q  -1.3290  18.05$  14.14$  7.47$
|175>   Q  0.6645  7.35$  9.73$  2.98$
|176>   Q  0.6645  7.25$  8.41$  3.59$
|177>   Q  -1.3290  6.95$  9.13$  3.4$
|178>   Q  0.6645  6.53$  18.04$  17.43$
|179>   Q  0.6645  7.3$  18.64$  16.31$
|180>   Q  -1.3290  6.82$  18.1$  16.66$
|181>   Q  0.6645  18.27$  14.9$  16.14$
|182>   Q  0.6645  17.78$  13.37$  15.82$
|183>   Q  -1.3290  18.18$  14.14$  15.69$
|184>   Q  0.6645  13.67$  18.98$  14.45$
|185>   Q  0.6645  12.77$  18.58$  15.67$
|186>   Q  -1.3290  13.46$  18.96$  15.27$
|187>   Q  0.6645  13.2$  8.33$  15.14$
|188>   Q  0.6645  13.69$  7.62$  16.52$
|189>   Q  -1.3290  13.44$  8.25$  16$
|190>   Q  0.6645  3.69$  8.48$  2.88$
|191>   Q  0.6645  5.14$  8.42$  3.28$
|192>   Q  -1.3290  4.37$  8.11$  3.18$
|193>   Q  0.6645  6.65$  7.01$  14.44$
|194>   Q  0.6645  5.38$  6.68$  13.6$
|195>   Q  -1.3290  6.14$  7.03$  13.78$
|196>   Q  0.6645  2.24$  17.13$  11.22$
|197>   Q  0.6645  1.73$  16.75$  9.86$
|198>   Q  -1.3290  2.25$  16.72$  10.5$
|199>   Q  0.6645  8.65$  17.19$  19.69$
|200>   Q  0.6645  8.3$  16.51$  21.11$
|201>   Q  -1.3290  8.26$  17.1$  20.47$
|202>   Q  0.6645  19.25$  14.95$  6.34$
|203>   Q  0.6645  20.47$  15.4$  5.41$
|204>   Q  -1.3290  19.74$  15.46$  5.84$
|205>   Q  0.6645  4.43$  10.35$  9.5$
|206>   Q  0.6645  3.27$  11.18$  10.07$
|207>   Q  -1.3290  3.85$  10.6$  10.08$
|208>   Q  0.6645  12.92$  13.07$  1.89$
|209>   Q  0.6645  11.61$  13.53$  1.04$
|210>   Q  -1.3290  12.2$  13.52$  1.68$
|211>   Q  0.6645  15.57$  15.75$  2.86$
|212>   Q  0.6645  15.47$  14.22$  3.06$
|213>   Q  -1.3290  15.52$  15.06$  3.31$
|214>   Q  0.6645  0$  8.33$  6.41$
|215>   Q  0.6645  1.15$  9.23$  6.01$
|216>   Q  -1.3290  0.69$  8.53$  6.01$
|217>   Q  0.6645  6.9$  11.48$  22.33$
|218>   Q  0.6645  6.77$  10.8$  20.92$
|219>   Q  -1.3290  6.51$  11.06$  21.68$
|220>   Q  0.6645  3.8$  10.64$  19.35$
|221>   Q  0.6645  4.16$  10.47$  17.83$
|222>   Q  -1.3290  3.69$  10.76$  18.5$
|223>   Q  0.6645  17.02$  10.85$  6.86$
|224>   Q  0.6645  17.39$  9.38$  6.24$
|225>   Q  -1.3290  17.31$  10.26$  6.25$
|226>   Q  0.6645  9.33$  19.9$  14.11$
|227>   Q  0.6645  9.58$  18.8$  13.14$
|228>   Q  -1.3290  9.57$  19.13$  13.9$
|229>   Q  0.6645  8.91$  8.03$  18.5$
|230>   Q  0.6645  8.38$  9.13$  19.54$
|231>   Q  -1.3290  8.68$  8.34$  19.27$
|232>   Q  0.6645  15.28$  6.05$  19.42$
|233>   Q  0.6645  16$  7.02$  18.5$
|234>   Q  -1.3290  15.62$  6.8$  19.22$
|235>   Q  0.6645  16.6$  17.78$  15.96$
|236>   Q  0.6645  15.08$  17.89$  15.52$
|237>   Q  -1.3290  15.88$  17.51$  15.64$
|238>   Q  0.6645  0.9$  10.81$  13.89$
|239>   Q  0.6645  0.27$  11.5$  12.63$
|240>   Q  -1.3290  0.53$  10.84$  13.1$
|241>   Q  0.6645  10.44$  17.99$  10.83$
|242>   Q  0.6645  9.03$  17.7$  11.36$
|243>   Q  -1.3290  9.72$  18.17$  11.24$
|244>   Q  0.6645  14.86$  14.79$  12.67$
|245>   Q  0.6645  16.49$  14.88$  12.61$
|246>   Q  -1.3290  15.69$  14.52$  12.46$
|247>   Q  0.6645  17.23$  8.4$  14.97$
|248>   Q  0.6645  15.9$  7.59$  14.68$
|249>   Q  -1.3290  16.45$  8.26$  14.68$
|250>   Q  0.6645  14.31$  6.91$  12.4$
|251>   Q  0.6645  15.12$  6.32$  11.3$
|252>   Q  -1.3290  14.62$  6.88$  11.64$
|253>   Q  0.6645  10.02$  11.97$  6.8$
|254>   Q  0.6645  9.41$  12.52$  5.49$
|255>   Q  -1.3290  9.37$  12.2$  6.27$
|256>   Q  0.6645  15.24$  12.95$  20.4$
|257>   Q  0.6645  15.47$  14.23$  21.33$
|258>   Q  -1.3290  15.5$  13.39$  21.1$
|259>   Q  0.6645  5.48$  4.22$  6.81$
|260>   Q  0.6645  5.18$  4.74$  5.44$
|261>   Q  -1.3290  5.6$  4.31$  5.99$
|262>   Q  0.6645  18.92$  10.04$  19.1$
|263>   Q  0.6645  19.93$  8.88$  19.34$
|264>   Q  -1.3290  19.52$  9.47$  18.9$
|265>   Q  0.6645  11.31$  3.02$  3.68$
|266>   Q  0.6645  12.07$  2.51$  4.9$
|267>   Q  -1.3290  11.85$  2.52$  4.1$
|268>   Q  0.6645  17.31$  13.82$  20.28$
|269>   Q  0.6645  18.83$  14.11$  20.62$
|270>   Q  -1.3290  18.13$  14.03$  20.13$
|271>   Q  0.6645  4.22$  14.53$  18.76$
|272>   Q  0.6645  4.97$  15.98$  18.94$
|273>   Q  -1.3290  4.6$  15.24$  19.18$
|274>   Q  0.6645  3.14$  6.19$  16.13$
|275>   Q  0.6645  1.71$  6.79$  16.05$
|276>   Q  -1.3290  2.58$  6.78$  16$
|277>   Q  0.6645  11.47$  6.78$  14.29$
|278>   Q  0.6645  11.07$  7.31$  15.72$
|279>   Q  -1.3290  11.01$  7.18$  14.87$
|280>   Q  0.6645  19.73$  9.73$  10.23$
|281>   Q  0.6645  20.1$  8.81$  8.91$
|282>   Q  -1.3290  19.7$  9.41$  9.4$
|283>   Q  0.6645  16.02$  5.83$  8.85$
|284>   Q  0.6645  15.45$  4.58$  8.09$
|285>   Q  -1.3290  15.5$  5.15$  8.73$
|286>   Q  0.6645  6.53$  4.66$  12.39$
|287>   Q  0.6645  5.5$  4$  13.32$
|288>   Q  -1.3290  5.85$  4.15$  12.58$
|289>   Q  0.6645  13.17$  10.1$  16.54$
|290>   Q  0.6645  12.32$  11.28$  16.34$
|291>   Q  -1.3290  13.01$  10.93$  16.59$
|292>   Q  0.6645  15.64$  5.47$  13.48$
|293>   Q  0.6645  14.85$  5.52$  14.79$
|294>   Q  -1.3290  15.19$  5.84$  14.09$
|295>   Q  0.6645  4.86$  4.15$  15.56$
|296>   Q  0.6645  3.52$  3.86$  14.95$
|297>   Q  -1.3290  4.25$  4.28$  15.01$
|298>   Q  0.6645  12.5$  7$  8.83$
|299>   Q  0.6645  13.6$  6.43$  8.16$
|300>   Q  -1.3290  12.93$  6.83$  8.15$
|301>   Q  0.6645  17.63$  18.77$  17.43$
|302>   Q  0.6645  18.4$  17.55$  17.05$
|303>   Q  -1.3290  18.07$  18.28$  16.93$
|304>   Q  0.6645  10.09$  12.4$  21.39$
|305>   Q  0.6645  10.83$  13.69$  20.83$
|306>   Q  -1.3290  10.24$  13.23$  21.34$
|307>   Q  0.6645  13.52$  16.53$  5.71$
|308>   Q  0.6645  14.11$  15.94$  4.41$
|309>   Q  -1.3290  13.68$  16.53$  4.88$
|310>   Q  0.6645  11.64$  6.2$  4.99$
|311>   Q  0.6645  11.79$  5.21$  3.76$
|312>   Q  -1.3290  12.08$  5.7$  4.42$
|313>   Q  0.6645  5.51$  10.63$  4.31$
|314>   Q  0.6645  5.64$  12.04$  4.8$
|315>   Q  -1.3290  5.29$  11.43$  4.37$
|316>   Q  0.6645  7.93$  15.92$  9.78$
|317>   Q  0.6645  6.65$  16.06$  10.69$
|318>   Q  -1.3290  7.28$  16.31$  10.15$
|319>   Q  0.6645  4.01$  19.12$  11.22$
|320>   Q  0.6645  3.69$  19.94$  12.44$
|321>   Q  -1.3290  3.55$  19.36$  11.86$
|322>   Q  0.6645  15.41$  3.6$  10.51$
|323>   Q  0.6645  15.88$  2.17$  10.97$
|324>   Q  -1.3290  15.34$  2.83$  10.89$
|325>   Q  0.6645  2.69$  16.9$  13.54$
|326>   Q  0.6645  2.24$  18.22$  13.05$
|327>   Q  -1.3290  2.16$  17.4$  13.15$
|328>   Q  0.6645  11.59$  18.38$  7.13$
|329>   Q  0.6645  11.34$  19.73$  6.57$
|330>   Q  -1.3290  11.11$  18.96$  6.78$
|331>   Q  0.6645  17.7$  11.41$  17.37$
|332>   Q  0.6645  17.1$  11.29$  15.86$
|333>   Q  -1.3290  17.7$  11.37$  16.51$
|334>   Q  0.6645  10.42$  8.42$  17.09$
|335>   Q  0.6645  11.33$  7.8$  18.06$
|336>   Q  -1.3290  10.73$  7.77$  17.5$
|337>   Q  0.6645  8.04$  8.67$  1.04$
|338>   Q  0.6645  9.44$  8.31$  1.67$
|339>   Q  -1.3290  8.82$  8.81$  1.4$
|340>   Q  0.6645  1.28$  10.58$  16.33$
|341>   Q  0.6645  2.28$  9.69$  15.51$
|342>   Q  -1.3290  1.79$  10.35$  15.68$
|343>   Q  0.6645  7.22$  16.36$  4.26$
|344>   Q  0.6645  6.02$  15.64$  3.68$
|345>   Q  -1.3290  6.47$  15.98$  4.3$
|346>   Q  0.6645  17.14$  7.55$  7.15$
|347>   Q  0.6645  17.96$  7.09$  5.87$
|348>   Q  -1.3290  17.46$  7.59$  6.36$
|349>   Q  0.6645  3.4$  17.78$  6.86$
|350>   Q  0.6645  3.65$  18.22$  5.35$
|351>   Q  -1.3290  3.22$  17.92$  6.03$
|352>   Q  0.6645  5.35$  14.23$  16.15$
|353>   Q  0.6645  4.32$  13.22$  15.49$
|354>   Q  -1.3290  4.59$  13.88$  15.98$
|355>   Q  0.6645  2.6$  9.26$  11.11$
|356>   Q  0.6645  1.26$  9.69$  11.7$
|357>   Q  -1.3290  1.76$  9.24$  11.22$
|358>   Q  0.6645  7.02$  18.09$  12.81$
|359>   Q  0.6645  7.17$  17.58$  14.29$
|360>   Q  -1.3290  6.91$  17.53$  13.46$
|361>   Q  0.6645  3.03$  6.9$  8.19$
|362>   Q  0.6645  2.45$  8.34$  7.6$
|363>   Q  -1.3290  3.02$  7.65$  7.71$
|364>   Q  0.6645  7.69$  18.8$  8.88$
|365>   Q  0.6645  7.65$  20.35$  8.43$
|366>   Q  -1.3290  7.55$  19.66$  8.97$
|367>   Q  0.6645  11.68$  15.88$  4.81$
|368>   Q  0.6645  10.34$  15.69$  3.97$
|369>   Q  -1.3290  10.98$  15.51$  4.54$
|370>   Q  0.6645  17.95$  17.91$  6.32$
|371>   Q  0.6645  18.22$  16.53$  6.81$
|372>   Q  -1.3290  17.89$  17.29$  6.87$
|373>   Q  0.6645  11.56$  16.69$  15.41$
|374>   Q  0.6645  10.73$  17.95$  15.25$
|375>   Q  -1.3290  11.25$  17.45$  15.63$
|376>   Q  0.6645  2.95$  11.68$  14.97$
|377>   Q  0.6645  2.85$  12.67$  13.76$
|378>   Q  -1.3290  3.27$  12.23$  14.39$
|379>   Q  0.6645  15.45$  6.35$  4.9$
|380>   Q  0.6645  13.85$  6.24$  4.65$
|381>   Q  -1.3290  14.66$  6.56$  4.59$
|382>   Q  0.6645  14.83$  16.1$  18.42$
|383>   Q  0.6645  15.33$  16.04$  17.02$
|384>   Q  -1.3290  15.06$  15.71$  17.75$
|385>   Q  0.6645  13.31$  4.96$  13.39$
|386>   Q  0.6645  11.83$  4.55$  13$
|387>   Q  -1.3290  12.47$  5.01$  13.32$
|388>   Q  0.6645  6.33$  2.21$  11.72$
|389>   Q  0.6645  6$  1.01$  10.8$
|390>   Q  -1.3290  6.45$  1.43$  11.41$
|391>   Q  0.6645  2.49$  20.21$  7.82$
|392>   Q  0.6645  3.64$  19.45$  8.47$
|393>   Q  -1.3290  3.13$  20.11$  8.38$
|394>   Q  0.6645  13.99$  2.57$  13.91$
|395>   Q  0.6645  14.62$  3.22$  12.69$
|396>   Q  -1.3290  14.48$  3.15$  13.52$
|397>   Q  0.6645  10.7$  4.47$  9.38$
|398>   Q  0.6645  11.33$  5.39$  10.39$
|399>   Q  -1.3290  10.92$  4.67$  10.13$
|400>   Q  0.6645  12.46$  17.49$  9.65$
|401>   Q  0.6645  12.77$  18.39$  10.98$
|402>   Q  -1.3290  12.41$  18.15$  10.21$
|403>   Q  0.6645  3.42$  15.83$  6.15$
|404>   Q  0.6645  4.24$  14.75$  5.39$
|405>   Q  -1.3290  3.77$  15.04$  6.02$
|406>   Q  0.6645  12.01$  2.63$  10.01$
|407>   Q  0.6645  13.46$  2.28$  10.54$
|408>   Q  -1.3290  12.68$  2.14$  10.13$
|409>   Q  0.6645  11.07$  6.56$  1.06$
|410>   Q  0.6645  11.68$  6.65$  2.51$
|411>   Q  -1.3290  11.08$  6.63$  1.92$
|412>   Q  0.6645  7.3$  21.86$  14.7$
|413>   Q  0.6645  6.5$  20.59$  14.49$
|414>   Q  -1.3290  7.03$  21.1$  14.93$
|415>   Q  0.6645  3.67$  17.33$  9.33$
|416>   Q  0.6645  4.99$  17.6$  8.5$
|417>   Q  -1.3290  4.17$  17.7$  8.74$
|418>   Q  0.6645  17.38$  11.9$  19.75$
|419>   Q  0.6645  16.64$  10.63$  19.77$
|420>   Q  -1.3290  17.12$  11.2$  19.39$
|421>   Q  0.6645  10.96$  15.38$  16.95$
|422>   Q  0.6645  10.33$  16.01$  18.24$
|423>   Q  -1.3290  10.46$  15.42$  17.64$
|424>   Q  0.6645  2.04$  4.78$  8.39$
|425>   Q  0.6645  2.63$  5.13$  9.81$
|426>   Q  -1.3290  2.34$  5.28$  9.03$
|427>   Q  0.6645  20.01$  16.02$  17.89$
|428>   Q  0.6645  18.83$  15.38$  18.62$
|429>   Q  -1.3290  19.2$  15.88$  18.08$
|430>   Q  0.6645  4.11$  6.53$  4.67$
|431>   Q  0.6645  3.82$  6.57$  6.1$
|432>   Q  -1.3290  3.94$  6.19$  5.39$
|433>   Q  0.6645  1.36$  14.86$  13.35$
|434>   Q  0.6645  0.66$  14.07$  14.47$
|435>   Q  -1.3290  1.03$  14.16$  13.71$
|436>   Q  0.6645  17.86$  4.76$  14.92$
|437>   Q  0.6645  18.21$  6.34$  14.74$
|438>   Q  -1.3290  18.11$  5.57$  15.16$
|439>   Q  0.6645  10.14$  11.61$  2.62$
|440>   Q  0.6645  10.54$  13.1$  3.12$
|441>   Q  -1.3290  10.1$  12.34$  3.09$
|442>   Q  0.6645  12.57$  2.67$  16.07$
|443>   Q  0.6645  12.14$  3.71$  14.93$
|444>   Q  -1.3290  12.12$  3.29$  15.67$
|445>   Q  0.6645  5.98$  8.79$  16.78$
|446>   Q  0.6645  7.13$  7.92$  16.59$
|447>   Q  -1.3290  6.76$  8.61$  16.87$
|448>   Q  0.6645  10.51$  3.21$  11.98$
|449>   Q  0.6645  9.83$  3.67$  13.36$
|450>   Q  -1.3290  10.41$  3.29$  12.83$
|451>   Q  0.6645  13.17$  14.78$  16.08$
|452>   Q  0.6645  12.07$  14.03$  15.42$
|453>   Q  -1.3290  12.51$  14.71$  15.6$
|454>   Q  0.6645  1.73$  9.36$  1.7$
|455>   Q  0.6645  2.29$  10.38$  2.66$
|456>   Q  -1.3290  2.36$  9.76$  2.07$
|457>   Q  0.6645  16.04$  16.94$  7.85$
|458>   Q  0.6645  15.26$  16.01$  8.88$
|459>   Q  -1.3290  15.39$  16.69$  8.35$
|460>   Q  0.6645  16.61$  10.39$  4.45$
|461>   Q  0.6645  15.46$  9.78$  3.77$
|462>   Q  -1.3290  16.1$  10.28$  3.79$
|463>   Q  0.6645  17.47$  11.91$  12.32$
|464>   Q  0.6645  18.33$  12.1$  11.15$
|465>   Q  -1.3290  18.15$  12.17$  11.97$
|466>   Q  0.6645  11.92$  1.91$  7.85$
|467>   Q  0.6645  12.28$  3.28$  7.25$
|468>   Q  -1.3290  12.29$  2.43$  7.26$
|469>   Q  0.6645  7.96$  2.4$  14.77$
|470>   Q  0.6645  6.98$  3.08$  13.75$
|471>   Q  -1.3290  7.22$  2.71$  14.49$
|472>   Q  0.6645  21.02$  10.78$  8.11$
|473>   Q  0.6645  20.37$  11.45$  6.82$
|474>   Q  -1.3290  20.72$  11.43$  7.61$
|475>   Q  0.6645  10.55$  10.53$  19.75$
|476>   Q  0.6645  11.9$  10.12$  18.92$
|477>   Q  -1.3290  11.2$  10.6$  19.2$
|478>   Q  0.6645  5.05$  16.56$  14.01$
|479>   Q  0.6645  4.19$  15.57$  14.75$
|480>   Q  -1.3290  4.39$  16.31$  14.45$
|481>   Q  0.6645  12.88$  20.14$  4.46$
|482>   Q  0.6645  13.01$  18.59$  4$
|483>   Q  -1.3290  12.97$  19.47$  3.9$
|484>   Q  0.6645  14.38$  18.75$  12.47$
|485>   Q  0.6645  13.49$  17.52$  12.78$
|486>   Q  -1.3290  13.68$  18.33$  12.71$
|487>   Q  0.6645  21.57$  13.22$  8.5$
|488>   Q  0.6645  20.87$  13.91$  9.83$
|489>   Q  -1.3290  21.39$  13.8$  9.11$
|490>   Q  0.6645  14.59$  5.86$  2.73$
|491>   Q  0.6645  13.56$  5.05$  1.94$
|492>   Q  -1.3290  14.12$  5.66$  2.05$
|493>   Q  0.6645  7.8$  11.46$  18.65$
|494>   Q  0.6645  7$  10.17$  18.52$
|495>   Q  -1.3290  7.47$  10.75$  18.92$
|496>   Q  0.6645  16.19$  19.49$  11$
|497>   Q  0.6645  15.6$  18.28$  10.09$
|498>   Q  -1.3290  15.75$  18.75$  10.82$
|499>   Q  0.6645  6.17$  6.82$  1.75$
|500>   Q  0.6645  7.16$  5.72$  1.69$
|501>   Q  -1.3290  6.43$  6.03$  1.88$
|502>   Q  0.6645  10.86$  18.1$  18.56$
|503>   Q  0.6645  10.99$  17.37$  19.97$
|504>   Q  -1.3290  10.66$  17.52$  19.16$
|505>   Q  0.6645  11.23$  20.87$  10.89$
|506>   Q  0.6645  9.87$  20.22$  10.57$
|507>   Q  -1.3290  10.44$  20.88$  10.61$
|508>   Q  0.6645  9.25$  4.27$  4.7$
|509>   Q  0.6645  9.22$  4.06$  3.1$
|510>   Q  -1.3290  9.57$  4.22$  3.86$
|511>   Q  0.6645  20.15$  13.17$  12.04$
|512>   Q  0.6645  21.51$  13.7$  12.51$
|513>   Q  -1.3290  20.99$  13.22$  12.03$
|514>   Q  0.6645  19.31$  12.04$  8.82$
|515>   Q  0.6645  17.81$  11.95$  8.86$
|516>   Q  -1.3290  18.55$  12.08$  9.21$
|517>   Q  0.6645  15.92$  3.21$  5.94$
|518>   Q  0.6645  16.52$  4.46$  5.6$
|519>   Q  -1.3290  16.03$  3.97$  6.07$
|520>   Q  0.6645  13.41$  9.3$  3.75$
|521>   Q  0.6645  13.95$  8.17$  2.87$
|522>   Q  -1.3290  13.74$  8.96$  3.07$
|523>   Q  0.6645  11.68$  20.1$  13.83$
|524>   Q  0.6645  12.51$  20.73$  12.72$
|525>   Q  -1.3290  11.92$  20.73$  13.34$
|526>   Q  0.6645  3.12$  15.17$  11.67$
|527>   Q  0.6645  4.42$  14.29$  11.56$
|528>   Q  -1.3290  3.7$  14.57$  11.92$
|529>   Q  0.6645  18.85$  14.71$  13.76$
|530>   Q  0.6645  18.57$  16.11$  13.12$
|531>   Q  -1.3290  18.99$  15.37$  13.22$
|532>   Q  0.6645  1.39$  12.93$  10.36$
|533>   Q  0.6645  2.65$  13.22$  11.06$
|534>   Q  -1.3290  2.17$  12.76$  10.57$
|535>   Q  0.6645  13.81$  9.96$  -0.23$
|536>   Q  0.6645  13.1$  9.49$  1.04$
|537>   Q  -1.3290  13.14$  9.68$  0.23$
|538>   Q  0.6645  6.86$  16.07$  16.7$
|539>   Q  0.6645  7.55$  14.68$  16.81$
|540>   Q  -1.3290  6.97$  15.23$  16.54$
|541>   Q  0.6645  10.09$  3.02$  7.15$
|542>   Q  0.6645  9.63$  4.5$  7$
|543>   Q  -1.3290  10.04$  3.83$  7.37$
|544>   Q  0.6645  4.25$  18.25$  15.65$
|545>   Q  0.6645  3.05$  18.46$  16.51$
|546>   Q  -1.3290  3.62$  18.69$  15.96$
|547>   Q  0.6645  16.7$  17.54$  12.17$
|548>   Q  0.6645  16.57$  17.11$  13.72$
|549>   Q  -1.3290  16.92$  17.19$  12.92$
|550>   Q  0.6645  6.65$  12.2$  3.02$
|551>   Q  0.6645  8.23$  12.4$  2.75$
|552>   Q  -1.3290  7.41$  12.13$  2.59$
|553>   Q  0.6645  13.19$  13.21$  3.89$
|554>   Q  0.6645  12.14$  13.82$  4.83$
|555>   Q  -1.3290  12.75$  13.29$  4.6$
|556>   Q  0.6645  4.31$  4.58$  11.59$
|557>   Q  0.6645  3.4$  5.71$  12.04$
|558>   Q  -1.3290  3.6$  5.01$  11.62$
|559>   Q  0.6645  18.84$  16.76$  9.82$
|560>   Q  0.6645  18.44$  17.58$  8.77$
|561>   Q  -1.3290  18.78$  17.5$  9.49$
|562>   Q  0.6645  14.41$  11.11$  15.44$
|563>   Q  0.6645  15.27$  9.98$  14.91$
|564>   Q  -1.3290  15.08$  10.79$  15$
|565>   Q  0.6645  20.04$  8.98$  14.43$
|566>   Q  0.6645  19.35$  9.4$  15.77$
|567>   Q  -1.3290  19.73$  8.85$  15.21$
|568>   Q  0.6645  6.77$  21.32$  6.86$
|569>   Q  0.6645  7.57$  22.51$  7.66$
|570>   Q  -1.3290  7.45$  21.76$  7.23$
|571>   Q  0.6645  8.04$  0.63$  12.1$
|572>   Q  0.6645  9.52$  0.01$  12.09$
|573>   Q  -1.3290  8.73$  0.14$  12.41$
|574>   Q  0.6645  20.13$  6.11$  9.38$
|575>   Q  0.6645  19.47$  5.96$  10.85$
|576>   Q  -1.3290  19.52$  6.05$  9.98$
|577>   Q  0.6645  17.41$  5.82$  11.68$
|578>   Q  0.6645  17.02$  4.42$  12.17$
|579>   Q  -1.3290  16.92$  5.15$  11.78$
|580>   Q  0.6645  11.37$  10.4$  -0.06$
|581>   Q  0.6645  9.96$  9.96$  0.64$
|582>   Q  -1.3290  10.55$  10.45$  0.24$
|583>   Q  0.6645  1.3$  9.68$  9.18$
|584>   Q  0.6645  1.57$  10.65$  8.09$
|585>   Q  -1.3290  1.37$  9.89$  8.39$
|586>   Q  0.6645  4.78$  20.43$  6.3$
|587>   Q  0.6645  5.52$  19.13$  6.77$
|588>   Q  -1.3290  5.31$  19.76$  6.24$
|589>   Q  0.6645  6.28$  3.78$  2.61$
|590>   Q  0.6645  6.24$  3.26$  4.02$
|591>   Q  -1.3290  6.32$  3.18$  3.18$
|592>   Q  0.6645  13.63$  4.3$  16.3$
|593>   Q  0.6645  14.96$  4.77$  16.94$
|594>   Q  -1.3290  14.27$  4.86$  16.46$
|595>   Q  0.6645  3.96$  5.85$  18.32$
|596>   Q  0.6645  3.38$  7.37$  18.27$
|597>   Q  -1.3290  3.96$  6.74$  18.28$
|598>   Q  0.6645  12.98$  15.44$  12.36$
|599>   Q  0.6645  13.19$  15.47$  13.87$
|600>   Q  -1.3290  13.4$  15.63$  13.07$
|601>   Q  0.6645  6.93$  19.89$  10.96$
|602>   Q  0.6645  7.38$  20.43$  12.19$
|603>   Q  -1.3290  6.94$  19.89$  11.75$
|604>   Q  0.6645  7.26$  17.29$  6.83$
|605>   Q  0.6645  6.07$  16.73$  6.19$
|606>   Q  -1.3290  6.47$  17.16$  6.8$
|607>   Q  0.6645  3.99$  8.18$  16.05$
|608>   Q  0.6645  4.68$  9.35$  15.09$
|609>   Q  -1.3290  4.42$  8.96$  15.83$
|610>   Q  0.6645  17.74$  6.88$  9.24$
|611>   Q  0.6645  16.79$  7.93$  9.77$
|612>   Q  -1.3290  17.07$  7.38$  9.23$
|613>   Q  0.6645  7.49$  5.11$  6.11$
|614>   Q  0.6645  8.61$  6.1$  5.96$
|615>   Q  -1.3290  8.29$  5.34$  6.17$
|616>   Q  0.6645  8.52$  5.57$  12.92$
|617>   Q  0.6645  8.03$  4.94$  14.25$
|618>   Q  -1.3290  8.27$  4.94$  13.43$
|619>   Q  0.6645  0.66$  5.64$  10.48$
|620>   Q  0.6645  0.4$  7.06$  11.12$
|621>   Q  -1.3290  0.36$  6.22$  11.05$
|622>   Q  0.6645  3.16$  13.87$  17.26$
|623>   Q  0.6645  2.93$  12.54$  17.98$
|624>   Q  -1.3290  2.77$  13.38$  17.8$
|625>   Q  0.6645  13.11$  19.54$  8.99$
|626>   Q  0.6645  13.97$  20.79$  8.67$
|627>   Q  -1.3290  13.58$  20.05$  8.48$
|628>   Q  0.6645  8.25$  5.99$  16.54$
|629>   Q  0.6645  9.02$  6.68$  15.41$
|630>   Q  -1.3290  8.35$  6.33$  15.78$
|631>   Q  0.6645  13.65$  7.77$  19.2$
|632>   Q  0.6645  12.54$  8.17$  20.32$
|633>   Q  -1.3290  12.86$  8$  19.5$
|634>   Q  0.6645  15.24$  12.55$  1.41$
|635>   Q  0.6645  15.08$  11.85$  2.69$
|636>   Q  -1.3290  14.98$  12.49$  2.19$
|637>   Q  0.6645  2.83$  11.96$  4.09$
|638>   Q  0.6645  1.49$  12.5$  4.4$
|639>   Q  -1.3290  2.04$  12.17$  3.89$
|640>   Q  0.6645  10.33$  0.35$  8.68$
|641>   Q  0.6645  9.18$  1.27$  8.48$
|642>   Q  -1.3290  9.94$  0.98$  8.34$
|643>   Q  0.6645  20.49$  13.61$  16.08$
|644>   Q  0.6645  21.57$  13.11$  16.98$
|645>   Q  -1.3290  21.24$  13.62$  16.43$
|646>   Q  0.6645  6.98$  14$  5.32$
|647>   Q  0.6645  6.62$  13.08$  6.57$
|648>   Q  -1.3290  6.59$  13.37$  5.71$
|649>   Q  0.6645  3.04$  3.27$  12.16$
|650>   Q  0.6645  2.34$  2.25$  13.17$
|651>   Q  -1.3290  2.68$  2.54$  12.41$
|652>   Q  0.6645  11.71$  14.57$  19.18$
|653>   Q  0.6645  12.82$  13.72$  19.67$
|654>   Q  -1.3290  12.14$  14.2$  19.76$
|655>   Q  0.6645  2.56$  7.76$  12.34$
|656>   Q  0.6645  2.7$  7.34$  13.82$
|657>   Q  -1.3290  2.94$  7.41$  13.01$
|658>   Q  0.6645  8.56$  15.8$  2.31$
|659>   Q  0.6645  9.09$  17.13$  2.74$
|660>   Q  -1.3290  8.82$  16.36$  2.87$
|661>   Q  0.6645  20.77$  9.98$  12.62$
|662>   Q  0.6645  19.31$  10.69$  12.54$
|663>   Q  -1.3290  19.89$  10.06$  12.47$
|664>   Q  0.6645  6.55$  4.49$  17.63$
|665>   Q  0.6645  6.66$  3.68$  16.26$
|666>   Q  -1.3290  6.32$  4.24$  16.86$
|667>   Q  0.6645  2.53$  13.08$  8.55$
|668>   Q  0.6645  2.38$  13.45$  7.14$
|669>   Q  -1.3290  2.35$  12.93$  7.76$
|670>   Q  0.6645  18.15$  14.56$  9.82$
|671>   Q  0.6645  18.92$  15.05$  11.16$
|672>   Q  -1.3290  18.78$  14.9$  10.31$
|673>   Q  0.6645  14.43$  12.3$  18.21$
|674>   Q  0.6645  14.97$  13.78$  18.45$
|675>   Q  -1.3290  14.63$  13.01$  18.67$
|676> *
|677> 
|678>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     11.880000   11.680000   11.440000
  H     12.120000   12.290000   10.590000
  H     12.000000   10.530000   11.200000
  C     10.440000   11.900000   11.850000
  H     10.190000   11.030000   12.470000
  H     10.260000   12.750000   12.500000
  C      9.470000   11.890000   10.640000
  H      9.850000   12.490000    9.800000
  H      8.630000   12.500000   10.900000
  C      8.920000   10.550000   10.200000
  H      8.070000   10.580000    9.480000
  H      8.420000   10.020000   11.040000
  O      9.990000    9.790000    9.560000
  H      9.480000    8.970000    9.160000
  O     12.690000   12.060000   12.560000
  H     13.650000   12.030000   12.290000
  O     12.750000   10.030000    8.930000
  H     11.850000    9.750000    9.210000
  H     13.400000    9.630000    9.560000
  O      7.240000   10.540000   13.970000
  H      7.770000    9.820000   13.650000
  H      6.550000   10.880000   13.340000
  O     13.370000   13.640000    8.530000
  H     13.850000   14.050000    7.770000
  H     12.630000   13.140000    8.170000
  O      8.650000    7.960000    7.950000
  H      8.050000    8.530000    7.480000
  H      8.280000    7.400000    8.670000
  O      8.520000   12.810000   14.850000
  H      8.010000   11.960000   14.630000
  H      8.180000   13.450000   14.210000
  O      8.490000   12.860000   17.670000
  H      8.370000   12.880000   16.750000
  H      9.330000   13.260000   17.840000
  O      5.930000    8.480000   11.090000
  H      5.340000    9.240000   11.000000
  H      5.860000    8.120000   11.970000
  O     12.660000   15.190000   10.600000
  H     13.010000   14.680000    9.880000
  H     11.760000   15.230000   10.310000
  O     15.180000   14.230000    6.480000
  H     14.560000   13.700000    5.960000
  H     15.380000   15.050000    5.970000
  O      6.190000    6.560000    9.100000
  H      6.150000    6.860000    8.200000
  H      5.910000    7.300000    9.740000
  O      7.170000   10.070000    6.140000
  H      7.330000    9.670000    5.290000
  H      7.820000   10.810000    6.210000
  O     10.780000    7.190000    6.290000
  H     10.100000    7.670000    6.790000
  H     11.470000    7.090000    6.910000
  O      9.350000    9.950000   16.350000
  H      9.350000   10.440000   17.160000
  H      8.420000    9.670000   16.160000
  O     11.730000    7.300000   10.510000
  H     10.980000    7.750000   10.840000
  H     12.430000    7.600000   11.080000
  O     15.390000    9.460000   10.570000
  H     15.810000   10.130000   11.150000
  H     15.140000    8.690000   11.120000
  O     15.760000   14.430000    9.790000
  H     15.650000   14.550000   10.720000
  H     15.200000   13.650000    9.630000
  O      5.720000   12.770000    8.000000
  H      4.810000   13.020000    7.680000
  H      5.780000   11.820000    8.200000
  O      9.160000   14.620000    7.820000
  H      9.040000   15.490000    7.400000
  H      9.540000   13.970000    7.190000
  O      8.360000   14.790000   12.530000
  H      7.620000   14.610000   11.940000
  H      8.330000   15.670000   12.910000
  O     15.390000   11.750000   12.380000
  H     15.190000   11.670000   13.350000
  H     15.510000   12.740000   12.270000
  O     10.010000   15.450000   10.150000
  H      9.490000   15.040000   10.910000
  H      9.860000   14.890000    9.380000
  O      9.060000    8.470000   12.850000
  H      8.720000    7.910000   12.130000
  H      9.660000    7.870000   13.340000
  O     11.600000   11.890000    7.260000
  H     12.060000   12.090000    6.440000
  H     11.970000   11.070000    7.650000
  O      8.550000    6.220000   10.970000
  H      7.670000    6.140000   10.540000
  H      9.060000    5.630000   10.430000
  O     12.620000    8.760000   13.120000
  H     11.720000    8.630000   13.480000
  H     12.790000    9.660000   12.930000
  O     12.640000   16.780000    7.470000
  H     13.480000   17.000000    7.860000
  H     12.310000   15.970000    7.810000
  O      6.310000   13.890000   10.910000
  H      5.920000   13.110000   11.430000
  H      6.250000   13.670000    9.970000
  O     11.330000   12.310000   14.960000
  H     11.660000   12.170000   14.050000
  H     10.420000   12.310000   14.880000
  O      5.180000   11.690000   12.370000
  H      4.610000   12.060000   13.070000
  H      4.600000   11.320000   11.660000
  O     15.790000   11.430000    8.240000
  H     14.940000   11.790000    7.960000
  H     15.510000   10.630000    8.610000
  O      5.300000    9.620000    8.130000
  H      4.540000    9.160000    7.780000
  H      5.970000    9.780000    7.450000
  Q     18.860000    8.480000   12.200000
  Q     17.540000    7.720000   12.780000
  Q     18.330000    7.800000   12.430000
  Q      8.180000    3.110000    8.310000
  Q      6.940000    2.850000    9.040000
  Q      7.650000    2.640000    8.680000
  Q     19.710000   10.450000    4.110000
  Q     18.900000   11.070000    5.220000
  Q     19.570000   10.980000    4.730000
  Q      7.890000    6.010000   18.760000
  Q      8.430000    4.600000   18.810000
  Q      8.210000    5.330000   18.430000
  Q     21.190000    6.480000    7.230000
  Q     22.270000    7.120000    8.070000
  Q     21.470000    6.920000    7.870000
  Q     11.900000    5.330000   18.970000
  Q     10.490000    5.600000   18.560000
  Q     11.090000    5.160000   18.920000
  Q     14.260000    8.410000    5.540000
  Q     13.080000    8.900000    6.360000
  Q     13.700000    8.970000    5.820000
  Q      9.190000   16.760000    5.510000
  Q      9.600000   17.960000    6.360000
  Q      9.120000   17.250000    6.180000
  Q      5.090000    4.750000    9.170000
  Q      4.490000    3.340000    8.830000
  Q      5.110000    3.930000    9.030000
  Q     20.660000   16.200000   14.020000
  Q     22.070000   16.820000   13.900000
  Q     21.280000   16.730000   14.180000
  Q     18.050000    6.690000   16.910000
  Q     18.410000    7.790000   18.030000
  Q     17.970000    7.120000   17.680000
  Q      8.780000    6.550000    3.730000
  Q      7.230000    6.440000    3.850000
  Q      8.010000    6.690000    4.070000
  Q     17.240000   13.860000    7.380000
  Q     18.680000   13.860000    7.930000
  Q     18.050000   14.140000    7.470000
  Q      7.350000    9.730000    2.980000
  Q      7.250000    8.410000    3.590000
  Q      6.950000    9.130000    3.400000
  Q      6.530000   18.040000   17.430000
  Q      7.300000   18.640000   16.310000
  Q      6.820000   18.100000   16.660000
  Q     18.270000   14.900000   16.140000
  Q     17.780000   13.370000   15.820000
  Q     18.180000   14.140000   15.690000
  Q     13.670000   18.980000   14.450000
  Q     12.770000   18.580000   15.670000
  Q     13.460000   18.960000   15.270000
  Q     13.200000    8.330000   15.140000
  Q     13.690000    7.620000   16.520000
  Q     13.440000    8.250000   16.000000
  Q      3.690000    8.480000    2.880000
  Q      5.140000    8.420000    3.280000
  Q      4.370000    8.110000    3.180000
  Q      6.650000    7.010000   14.440000
  Q      5.380000    6.680000   13.600000
  Q      6.140000    7.030000   13.780000
  Q      2.240000   17.130000   11.220000
  Q      1.730000   16.750000    9.860000
  Q      2.250000   16.720000   10.500000
  Q      8.650000   17.190000   19.690000
  Q      8.300000   16.510000   21.110000
  Q      8.260000   17.100000   20.470000
  Q     19.250000   14.950000    6.340000
  Q     20.470000   15.400000    5.410000
  Q     19.740000   15.460000    5.840000
  Q      4.430000   10.350000    9.500000
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  Q      3.850000   10.600000   10.080000
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  Q      6.770000   10.800000   20.920000
  Q      6.510000   11.060000   21.680000
  Q      3.800000   10.640000   19.350000
  Q      4.160000   10.470000   17.830000
  Q      3.690000   10.760000   18.500000
  Q     17.020000   10.850000    6.860000
  Q     17.390000    9.380000    6.240000
  Q     17.310000   10.260000    6.250000
  Q      9.330000   19.900000   14.110000
  Q      9.580000   18.800000   13.140000
  Q      9.570000   19.130000   13.900000
  Q      8.910000    8.030000   18.500000
  Q      8.380000    9.130000   19.540000
  Q      8.680000    8.340000   19.270000
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  Q     16.000000    7.020000   18.500000
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  Q     16.600000   17.780000   15.960000
  Q     15.080000   17.890000   15.520000
  Q     15.880000   17.510000   15.640000
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  Q      0.270000   11.500000   12.630000
  Q      0.530000   10.840000   13.100000
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  Q      9.030000   17.700000   11.360000
  Q      9.720000   18.170000   11.240000
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  Q     17.230000    8.400000   14.970000
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  Q      9.410000   12.520000    5.490000
  Q      9.370000   12.200000    6.270000
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  Q     15.500000   13.390000   21.100000
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  Q      5.180000    4.740000    5.440000
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  Q     18.920000   10.040000   19.100000
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  Q     11.850000    2.520000    4.100000
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  Q      4.220000   14.530000   18.760000
  Q      4.970000   15.980000   18.940000
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  Q     18.400000   17.550000   17.050000
  Q     18.070000   18.280000   16.930000
  Q     10.090000   12.400000   21.390000
  Q     10.830000   13.690000   20.830000
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  Q     13.520000   16.530000    5.710000
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  Q     11.640000    6.200000    4.990000
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  Q      2.770000   13.380000   17.800000
  Q     13.110000   19.540000    8.990000
  Q     13.970000   20.790000    8.670000
  Q     13.580000   20.050000    8.480000
  Q      8.250000    5.990000   16.540000
  Q      9.020000    6.680000   15.410000
  Q      8.350000    6.330000   15.780000
  Q     13.650000    7.770000   19.200000
  Q     12.540000    8.170000   20.320000
  Q     12.860000    8.000000   19.500000
  Q     15.240000   12.550000    1.410000
  Q     15.080000   11.850000    2.690000
  Q     14.980000   12.490000    2.190000
  Q      2.830000   11.960000    4.090000
  Q      1.490000   12.500000    4.400000
  Q      2.040000   12.170000    3.890000
  Q     10.330000    0.350000    8.680000
  Q      9.180000    1.270000    8.480000
  Q      9.940000    0.980000    8.340000
  Q     20.490000   13.610000   16.080000
  Q     21.570000   13.110000   16.980000
  Q     21.240000   13.620000   16.430000
  Q      6.980000   14.000000    5.320000
  Q      6.620000   13.080000    6.570000
  Q      6.590000   13.370000    5.710000
  Q      3.040000    3.270000   12.160000
  Q      2.340000    2.250000   13.170000
  Q      2.680000    2.540000   12.410000
  Q     11.710000   14.570000   19.180000
  Q     12.820000   13.720000   19.670000
  Q     12.140000   14.200000   19.760000
  Q      2.560000    7.760000   12.340000
  Q      2.700000    7.340000   13.820000
  Q      2.940000    7.410000   13.010000
  Q      8.560000   15.800000    2.310000
  Q      9.090000   17.130000    2.740000
  Q      8.820000   16.360000    2.870000
  Q     20.770000    9.980000   12.620000
  Q     19.310000   10.690000   12.540000
  Q     19.890000   10.060000   12.470000
  Q      6.550000    4.490000   17.630000
  Q      6.660000    3.680000   16.260000
  Q      6.320000    4.240000   16.860000
  Q      2.530000   13.080000    8.550000
  Q      2.380000   13.450000    7.140000
  Q      2.350000   12.930000    7.760000
  Q     18.150000   14.560000    9.820000
  Q     18.920000   15.050000   11.160000
  Q     18.780000   14.900000   10.310000
  Q     14.430000   12.300000   18.210000
  Q     14.970000   13.780000   18.450000
  Q     14.630000   13.010000   18.670000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   22.449946   22.072001   21.618467
   1 H     1.0000    0     1.008   22.903481   23.224734   20.012200
   2 H     1.0000    0     1.008   22.676714   19.898816   21.164933
   3 C     6.0000    0    12.011   19.728741   22.487741   22.393255
   4 H     1.0000    0     1.008   19.256309   20.843679   23.564885
   5 H     1.0000    0     1.008   19.388590   24.094008   23.621577
   6 C     6.0000    0    12.011   17.895706   22.468844   20.106686
   7 H     1.0000    0     1.008   18.613802   23.602679   18.519316
   8 H     1.0000    0     1.008   16.308337   23.621577   20.598015
   9 C     6.0000    0    12.011   16.856357   19.936611   19.275207
  10 H     1.0000    0     1.008   15.250090   19.993302   17.914604
  11 H     1.0000    0     1.008   15.911494   18.935056   20.862577
  12 O     8.0000    0    15.999   18.878364   18.500419   18.065782
  13 H     1.0000    0     1.008   17.914604   16.950843   17.309891
  14 O     8.0000    0    15.999   23.980625   22.790097   23.734960
  15 H     1.0000    0     1.008   25.794762   22.733405   23.224734
  16 O     8.0000    0    15.999   24.094008   18.953953   16.875254
  17 H     1.0000    0     1.008   22.393255   18.424830   17.404378
  18 H     1.0000    0     1.008   25.322330   18.198063   18.065782
  19 O     8.0000    0    15.999   13.681617   19.917713   26.399474
  20 H     1.0000    0     1.008   14.683172   18.557111   25.794762
  21 H     1.0000    0     1.008   12.377706   20.560220   25.208947
  22 O     8.0000    0    15.999   25.265638   25.775864   16.119364
  23 H     1.0000    0     1.008   26.172707   26.550652   14.683172
  24 H     1.0000    0     1.008   23.867241   24.831001   15.439063
  25 O     8.0000    0    15.999   16.346131   15.042220   15.023323
  26 H     1.0000    0     1.008   15.212295   16.119364   14.135151
  27 H     1.0000    0     1.008   15.646932   13.983973   16.383926
  28 O     8.0000    0    15.999   16.100467   24.207392   28.062433
  29 H     1.0000    0     1.008   15.136706   22.601125   27.646693
  30 H     1.0000    0     1.008   15.457960   25.416817   26.853008
  31 O     8.0000    0    15.999   16.043775   24.301878   33.391461
  32 H     1.0000    0     1.008   15.817008   24.339673   31.652913
  33 H     1.0000    0     1.008   17.631145   25.057769   33.712714
  34 O     8.0000    0    15.999   11.206076   16.024878   20.957063
  35 H     1.0000    0     1.008   10.091138   17.461069   20.786987
  36 H     1.0000    0     1.008   11.073795   15.344576   22.620022
  37 O     8.0000    0    15.999   23.923933   28.704940   20.031097
  38 H     1.0000    0     1.008   24.585337   27.741180   18.670494
  39 H     1.0000    0     1.008   22.223179   28.780529   19.483076
  40 O     8.0000    0    15.999   28.686043   26.890803   12.245425
  41 H     1.0000    0     1.008   27.514413   25.889248   11.262768
  42 H     1.0000    0     1.008   29.063988   28.440378   11.281665
  43 O     8.0000    0    15.999   11.697405   12.396603   17.196508
  44 H     1.0000    0     1.008   11.621816   12.963521   15.495754
  45 H     1.0000    0     1.008   11.168281   13.795001   18.405933
  46 O     8.0000    0    15.999   13.549336   19.029542   11.602918
  47 H     1.0000    0     1.008   13.851693   18.273652    9.996651
  48 H     1.0000    0     1.008   14.777658   20.427940   11.735199
  49 O     8.0000    0    15.999   20.371248   13.587131   11.886377
  50 H     1.0000    0     1.008   19.086234   14.494199   12.831240
  51 H     1.0000    0     1.008   21.675159   13.398158   13.058008
  52 O     8.0000    0    15.999   17.668939   18.802775   30.897022
  53 H     1.0000    0     1.008   17.668939   19.728741   32.427700
  54 H     1.0000    0     1.008   15.911494   18.273652   30.537974
  55 O     8.0000    0    15.999   22.166488   13.795001   19.861022
  56 H     1.0000    0     1.008   20.749193   14.645378   20.484631
  57 H     1.0000    0     1.008   23.489296   14.361919   20.938166
  58 O     8.0000    0    15.999   29.082885   17.876809   19.974405
  59 H     1.0000    0     1.008   29.876570   19.142926   21.070446
  60 H     1.0000    0     1.008   28.610454   16.421720   21.013755
  61 O     8.0000    0    15.999   29.782084   27.268748   18.500419
  62 H     1.0000    0     1.008   29.574214   27.495515   20.257864
  63 H     1.0000    0     1.008   28.723837   25.794762   18.198063
  64 O     8.0000    0    15.999   10.809233   24.131803   15.117809
  65 H     1.0000    0     1.008    9.089583   24.604234   14.513097
  66 H     1.0000    0     1.008   10.922617   22.336563   15.495754
  67 O     8.0000    0    15.999   17.309891   27.627796   14.777658
  68 H     1.0000    0     1.008   17.083124   29.271858   13.983973
  69 H     1.0000    0     1.008   18.027987   26.399474   13.587131
  70 O     8.0000    0    15.999   15.798110   27.949050   23.678268
  71 H     1.0000    0     1.008   14.399713   27.608899   22.563330
  72 H     1.0000    0     1.008   15.741419   29.612009   24.396364
  73 O     8.0000    0    15.999   29.082885   22.204282   23.394810
  74 H     1.0000    0     1.008   28.704940   22.053104   25.227844
  75 H     1.0000    0     1.008   29.309652   24.075111   23.186940
  76 O     8.0000    0    15.999   18.916159   29.196269   19.180720
  77 H     1.0000    0     1.008   17.933501   28.421481   20.616912
  78 H     1.0000    0     1.008   18.632700   28.138022   17.725631
  79 O     8.0000    0    15.999   17.120919   16.005980   24.282981
  80 H     1.0000    0     1.008   16.478412   14.947734   22.922378
  81 H     1.0000    0     1.008   18.254754   14.872145   25.208947
  82 O     8.0000    0    15.999   21.920823   22.468844   13.719412
  83 H     1.0000    0     1.008   22.790097   22.846789   12.169836
  84 H     1.0000    0     1.008   22.620022   20.919268   14.456405
  85 O     8.0000    0    15.999   16.157158   11.754097   20.730296
  86 H     1.0000    0     1.008   14.494199   11.602918   19.917713
  87 H     1.0000    0     1.008   17.120919   10.639158   19.709844
  88 O     8.0000    0    15.999   23.848344   16.554001   24.793207
  89 H     1.0000    0     1.008   22.147590   16.308337   25.473508
  90 H     1.0000    0     1.008   24.169597   18.254754   24.434159
  91 O     8.0000    0    15.999   23.886138   31.709605   14.116254
  92 H     1.0000    0     1.008   25.473508   32.125344   14.853247
  93 H     1.0000    0     1.008   23.262529   30.178926   14.758761
  94 O     8.0000    0    15.999   11.924172   26.248296   20.616912
  95 H     1.0000    0     1.008   11.187179   24.774310   21.599570
  96 H     1.0000    0     1.008   11.810788   25.832556   18.840570
  97 O     8.0000    0    15.999   21.410597   23.262529   28.270303
  98 H     1.0000    0     1.008   22.034207   22.997967   26.550652
  99 H     1.0000    0     1.008   19.690946   23.262529   28.119125
 100 O     8.0000    0    15.999    9.788781   22.090899   23.375912
 101 H     1.0000    0     1.008    8.711637   22.790097   24.698721
 102 H     1.0000    0     1.008    8.692740   21.391700   22.034207
 103 O     8.0000    0    15.999   29.838776   21.599570   15.571343
 104 H     1.0000    0     1.008   28.232508   22.279871   15.042220
 105 H     1.0000    0     1.008   29.309652   20.087789   16.270542
 106 O     8.0000    0    15.999   10.015549   18.179165   15.363473
 107 H     1.0000    0     1.008    8.579357   17.309891   14.702069
 108 H     1.0000    0     1.008   11.281665   18.481522   14.078460
 109 Q     0.6645    0     0.000   35.640235   16.024878   23.054659
 110 Q     0.6645    0     0.000   33.145796   14.588686   24.150700
 111 Q    -1.3290    0     0.000   34.638680   14.739864   23.489296
 112 Q     0.6645    0     0.000   15.457960    5.877048   15.703624
 113 Q     0.6645    0     0.000   13.114699    5.385719   17.083124
 114 Q    -1.3290    0     0.000   14.456405    4.988877   16.402823
 115 Q     0.6645    0     0.000   37.246502   19.747638    7.766774
 116 Q     0.6645    0     0.000   35.715824   20.919268    9.864370
 117 Q    -1.3290    0     0.000   36.981940   20.749193    8.938405
 118 Q     0.6645    0     0.000   14.909939   11.357254   35.451262
 119 Q     0.6645    0     0.000   15.930391    8.692740   35.545749
 120 Q    -1.3290    0     0.000   15.514652   10.072240   34.827653
 121 Q     0.6645    0     0.000   40.043297   12.245425   13.662720
 122 Q     0.6645    0     0.000   42.084201   13.454850   15.250090
 123 Q    -1.3290    0     0.000   40.572420   13.076905   14.872145
 124 Q     0.6645    0     0.000   22.487741   10.072240   35.848105
 125 Q     0.6645    0     0.000   19.823227   10.582466   35.073317
 126 Q    -1.3290    0     0.000   20.957063    9.750987   35.753618
 127 Q     0.6645    0     0.000   26.947495   15.892597   10.469083
 128 Q     0.6645    0     0.000   24.717618   16.818563   12.018658
 129 Q    -1.3290    0     0.000   25.889248   16.950843   10.998206
 130 Q     0.6645    0     0.000   17.366583   31.671810   10.412391
 131 Q     0.6645    0     0.000   18.141371   33.939481   12.018658
 132 Q    -1.3290    0     0.000   17.234302   32.597776   11.678508
 133 Q     0.6645    0     0.000    9.618706    8.976199   17.328789
 134 Q     0.6645    0     0.000    8.484870    6.311685   16.686282
 135 Q    -1.3290    0     0.000    9.656501    7.426624   17.064227
 136 Q     0.6645    0     0.000   39.041742   30.613563   26.493960
 137 Q     0.6645    0     0.000   41.706256   31.785194   26.267193
 138 Q    -1.3290    0     0.000   40.213372   31.615118   26.796317
 139 Q     0.6645    0     0.000   34.109557   12.642268   31.955269
 140 Q     0.6645    0     0.000   34.789858   14.720967   34.071762
 141 Q    -1.3290    0     0.000   33.958379   13.454850   33.410358
 142 Q     0.6645    0     0.000   16.591795   12.377706    7.048678
 143 Q     0.6645    0     0.000   13.662720   12.169836    7.275446
 144 Q    -1.3290    0     0.000   15.136706   12.642268    7.691185
 145 Q     0.6645    0     0.000   32.578879   26.191604   13.946179
 146 Q     0.6645    0     0.000   35.300084   26.191604   14.985528
 147 Q    -1.3290    0     0.000   34.109557   26.720728   14.116254
 148 Q     0.6645    0     0.000   13.889487   18.387035    5.631384
 149 Q     0.6645    0     0.000   13.700514   15.892597    6.784117
 150 Q    -1.3290    0     0.000   13.133597   17.253200    6.425069
 151 Q     0.6645    0     0.000   12.339912   34.090659   32.937927
 152 Q     0.6645    0     0.000   13.795001   35.224495   30.821433
 153 Q    -1.3290    0     0.000   12.887932   34.204043   31.482837
 154 Q     0.6645    0     0.000   34.525296   28.156919   30.500180
 155 Q     0.6645    0     0.000   33.599331   25.265638   29.895467
 156 Q    -1.3290    0     0.000   34.355221   26.720728   29.649803
 157 Q     0.6645    0     0.000   25.832556   35.867002   27.306543
 158 Q     0.6645    0     0.000   24.131803   35.111112   29.612009
 159 Q    -1.3290    0     0.000   25.435714   35.829207   28.856118
 160 Q     0.6645    0     0.000   24.944385   15.741419   28.610454
 161 Q     0.6645    0     0.000   25.870351   14.399713   31.218276
 162 Q    -1.3290    0     0.000   25.397919   15.590241   30.235618
 163 Q     0.6645    0     0.000    6.973089   16.024878    5.442411
 164 Q     0.6645    0     0.000    9.713192   15.911494    6.198302
 165 Q    -1.3290    0     0.000    8.258103   15.325679    6.009329
 166 Q     0.6645    0     0.000   12.566679   13.246980   27.287645
 167 Q     0.6645    0     0.000   10.166727   12.623371   25.700275
 168 Q    -1.3290    0     0.000   11.602918   13.284775   26.040426
 169 Q     0.6645    0     0.000    4.232987   32.371009   21.202727
 170 Q     0.6645    0     0.000    3.269226   31.652913   18.632700
 171 Q    -1.3290    0     0.000    4.251884   31.596221   19.842124
 172 Q     0.6645    0     0.000   16.346131   32.484392   37.208708
 173 Q     0.6645    0     0.000   15.684727   31.199378   39.892119
 174 Q    -1.3290    0     0.000   15.609138   32.314317   38.682694
 175 Q     0.6645    0     0.000   36.377228   28.251406   11.980864
 176 Q     0.6645    0     0.000   38.682694   29.101782   10.223418
 177 Q    -1.3290    0     0.000   37.303194   29.215166   11.036001
 178 Q     0.6645    0     0.000    8.371487   19.558665   17.952398
 179 Q     0.6645    0     0.000    6.179404   21.127138   19.029542
 180 Q    -1.3290    0     0.000    7.275446   20.031097   19.048439
 181 Q     0.6645    0     0.000   24.415262   24.698721    3.571582
 182 Q     0.6645    0     0.000   21.939720   25.567995    1.965315
 183 Q    -1.3290    0     0.000   23.054659   25.549097    3.174740
 184 Q     0.6645    0     0.000   29.423036   29.763187    5.404617
 185 Q     0.6645    0     0.000   29.234063   26.871906    5.782562
 186 Q    -1.3290    0     0.000   29.328550   28.459276    6.254994
 187 Q     0.6645    0     0.000    0.000000   15.741419   12.113145
 188 Q     0.6645    0     0.000    2.173185   17.442172   11.357254
 189 Q    -1.3290    0     0.000    1.303911   16.119364   11.357254
 190 Q     0.6645    0     0.000   13.039110   21.694056   42.197585
 191 Q     0.6645    0     0.000   12.793446   20.409042   39.533071
 192 Q    -1.3290    0     0.000   12.302117   20.900371   40.969263
 193 Q     0.6645    0     0.000    7.180959   20.106686   36.566201
 194 Q     0.6645    0     0.000    7.861261   19.785433   33.693817
 195 Q    -1.3290    0     0.000    6.973089   20.333453   34.959933
 196 Q     0.6645    0     0.000   32.163139   20.503529   12.963521
 197 Q     0.6645    0     0.000   32.862337   17.725631   11.791891
 198 Q    -1.3290    0     0.000   32.711159   19.388590   11.810788
 199 Q     0.6645    0     0.000   17.631145   37.605550   26.664036
 200 Q     0.6645    0     0.000   18.103576   35.526851   24.831001
 201 Q    -1.3290    0     0.000   18.084679   36.150461   26.267193
 202 Q     0.6645    0     0.000   16.837460   15.174501   34.959933
 203 Q     0.6645    0     0.000   15.835905   17.253200   36.925249
 204 Q    -1.3290    0     0.000   16.402823   15.760316   36.415023
 205 Q     0.6645    0     0.000   28.875015   11.432843   36.698482
 206 Q     0.6645    0     0.000   30.235618   13.265877   34.959933
 207 Q    -1.3290    0     0.000   29.517522   12.850138   36.320536
 208 Q     0.6645    0     0.000   31.369454   33.599331   30.160029
 209 Q     0.6645    0     0.000   28.497070   33.807201   29.328550
 210 Q    -1.3290    0     0.000   30.008851   33.089105   29.555317
 211 Q     0.6645    0     0.000    1.700754   20.427940   26.248296
 212 Q     0.6645    0     0.000    0.510226   21.731851   23.867241
 213 Q    -1.3290    0     0.000    1.001555   20.484631   24.755412
 214 Q     0.6645    0     0.000   19.728741   33.996173   20.465734
 215 Q     0.6645    0     0.000   17.064227   33.448153   21.467289
 216 Q    -1.3290    0     0.000   18.368138   34.336324   21.240522
 217 Q     0.6645    0     0.000   28.081330   27.949050   23.942830
 218 Q     0.6645    0     0.000   31.161584   28.119125   23.829447
 219 Q    -1.3290    0     0.000   29.649803   27.438823   23.545988
 220 Q     0.6645    0     0.000   32.559981   15.873700   28.289200
 221 Q     0.6645    0     0.000   30.046646   14.343021   27.741180
 222 Q    -1.3290    0     0.000   31.085995   15.609138   27.741180
 223 Q     0.6645    0     0.000   27.041981   13.058008   23.432604
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 290 Q     0.6645    0     0.000   12.566679   30.349002   20.201172
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 313 Q     0.6645    0     0.000    2.418849   19.993302   30.859228
 314 Q     0.6645    0     0.000    4.308576   18.311446   29.309652
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 320 Q     0.6645    0     0.000   33.939481   13.398158   11.092692
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 368 Q     0.6645    0     0.000   27.627796    6.084918   23.980625
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 389 Q     0.6645    0     0.000    9.429733   33.259180   16.062672
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 398 Q     0.6645    0     0.000    4.969980    9.694295   18.538213
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 449 Q     0.6645    0     0.000   22.487741   19.124028   35.753618
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 461 Q     0.6645    0     0.000   39.438584   26.286091   18.576008
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 466 Q     0.6645    0     0.000   14.739864   21.656261   35.243392
 467 Q     0.6645    0     0.000   13.228083   19.218515   34.997728
 468 Q    -1.3290    0     0.000   14.116254   20.314556   35.753618
 469 Q     0.6645    0     0.000   30.594666   36.830762   20.786987
 470 Q     0.6645    0     0.000   29.479728   34.544194   19.067337
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 472 Q     0.6645    0     0.000   11.659610   12.887932    3.307021
 473 Q     0.6645    0     0.000   13.530439   10.809233    3.193637
 474 Q    -1.3290    0     0.000   12.150939   11.395049    3.552685
 475 Q     0.6645    0     0.000   20.522426   34.204043   35.073317
 476 Q     0.6645    0     0.000   20.768090   32.824543   37.737831
 477 Q    -1.3290    0     0.000   20.144481   33.108002   36.207153
 478 Q     0.6645    0     0.000   21.221624   39.438584   20.579118
 479 Q     0.6645    0     0.000   18.651597   38.210262   19.974405
 480 Q    -1.3290    0     0.000   19.728741   39.457482   20.049994
 481 Q     0.6645    0     0.000   17.479967    8.069131    8.881713
 482 Q     0.6645    0     0.000   17.423275    7.672288    5.858151
 483 Q    -1.3290    0     0.000   18.084679    7.974644    7.294343
 484 Q     0.6645    0     0.000   38.077982   24.887693   22.752303
 485 Q     0.6645    0     0.000   40.648009   25.889248   23.640474
 486 Q    -1.3290    0     0.000   39.665352   24.982179   22.733405
 487 Q     0.6645    0     0.000   36.490612   22.752303   16.667385
 488 Q     0.6645    0     0.000   33.656022   22.582227   16.742974
 489 Q    -1.3290    0     0.000   35.054420   22.827892   17.404378
 490 Q     0.6645    0     0.000   30.084440    6.066021   11.224973
 491 Q     0.6645    0     0.000   31.218276    8.428179   10.582466
 492 Q    -1.3290    0     0.000   30.292310    7.502213   11.470638
 493 Q     0.6645    0     0.000   25.341227   17.574453    7.086473
 494 Q     0.6645    0     0.000   26.361680   15.439063    5.423514
 495 Q    -1.3290    0     0.000   25.964837   16.931946    5.801459
 496 Q     0.6645    0     0.000   22.072001   37.983495   26.134912
 497 Q     0.6645    0     0.000   23.640474   39.174023   24.037316
 498 Q    -1.3290    0     0.000   22.525536   39.174023   25.208947
 499 Q     0.6645    0     0.000    5.895946   28.667145   22.053104
 500 Q     0.6645    0     0.000    8.352590   27.004186   21.845234
 501 Q    -1.3290    0     0.000    6.991987   27.533310   22.525536
 502 Q     0.6645    0     0.000   35.621338   27.797871   26.002632
 503 Q     0.6645    0     0.000   35.092214   30.443488   24.793207
 504 Q    -1.3290    0     0.000   35.885899   29.045091   24.982179
 505 Q     0.6645    0     0.000    2.626719   24.434159   19.577563
 506 Q     0.6645    0     0.000    5.007774   24.982179   20.900371
 507 Q    -1.3290    0     0.000    4.100706   24.112905   19.974405
 508 Q     0.6645    0     0.000   26.097118   18.821672   -0.434637
 509 Q     0.6645    0     0.000   24.755412   17.933501    1.965315
 510 Q    -1.3290    0     0.000   24.831001   18.292549    0.434637
 511 Q     0.6645    0     0.000   12.963521   30.367899   31.558426
 512 Q     0.6645    0     0.000   14.267432   27.741180   31.766296
 513 Q    -1.3290    0     0.000   13.171391   28.780529   31.256070
 514 Q     0.6645    0     0.000   19.067337    5.706973   13.511542
 515 Q     0.6645    0     0.000   18.198063    8.503768   13.228083
 516 Q    -1.3290    0     0.000   18.972850    7.237651   13.927282
 517 Q     0.6645    0     0.000    8.031336   34.487502   29.574214
 518 Q     0.6645    0     0.000    5.763665   34.884344   31.199378
 519 Q    -1.3290    0     0.000    6.840809   35.318981   30.160029
 520 Q     0.6645    0     0.000   31.558426   33.145796   22.997967
 521 Q     0.6645    0     0.000   31.312762   32.333214   25.927043
 522 Q    -1.3290    0     0.000   31.974166   32.484392   24.415262
 523 Q     0.6645    0     0.000   12.566679   23.054659    5.706973
 524 Q     0.6645    0     0.000   15.552446   23.432604    5.196747
 525 Q    -1.3290    0     0.000   14.002871   22.922378    4.894391
 526 Q     0.6645    0     0.000   24.925488   24.963282    7.351035
 527 Q     0.6645    0     0.000   22.941275   26.116015    9.127377
 528 Q    -1.3290    0     0.000   24.094008   25.114460    8.692740
 529 Q     0.6645    0     0.000    8.144720    8.654946   21.901926
 530 Q     0.6645    0     0.000    6.425069   10.790336   22.752303
 531 Q    -1.3290    0     0.000    6.803014    9.467528   21.958618
 532 Q     0.6645    0     0.000   35.602440   31.671810   18.557111
 533 Q     0.6645    0     0.000   34.846550   33.221385   16.572898
 534 Q    -1.3290    0     0.000   35.489057   33.070207   17.933501
 535 Q     0.6645    0     0.000   27.230954   20.994857   29.177372
 536 Q     0.6645    0     0.000   28.856118   18.859467   28.175817
 537 Q    -1.3290    0     0.000   28.497070   20.390145   28.345892
 538 Q     0.6645    0     0.000   37.870112   16.969741   27.268748
 539 Q     0.6645    0     0.000   36.566201   17.763426   29.800981
 540 Q    -1.3290    0     0.000   37.284297   16.724076   28.742734
 541 Q     0.6645    0     0.000   12.793446   40.288961   12.963521
 542 Q     0.6645    0     0.000   14.305227   42.537735   14.475302
 543 Q    -1.3290    0     0.000   14.078460   41.120441   13.662720
 544 Q     0.6645    0     0.000   15.193398    1.190527   22.865686
 545 Q     0.6645    0     0.000   17.990193    0.018897   22.846789
 546 Q    -1.3290    0     0.000   16.497309    0.264562   23.451501
 547 Q     0.6645    0     0.000   38.040187   11.546227   17.725631
 548 Q     0.6645    0     0.000   36.792968   11.262768   20.503529
 549 Q    -1.3290    0     0.000   36.887454   11.432843   18.859467
 550 Q     0.6645    0     0.000   32.900132   10.998206   22.072001
 551 Q     0.6645    0     0.000   32.163139    8.352590   22.997967
 552 Q    -1.3290    0     0.000   31.974166    9.732090   22.260974
 553 Q     0.6645    0     0.000   21.486186   19.653152   -0.113384
 554 Q     0.6645    0     0.000   18.821672   18.821672    1.209425
 555 Q    -1.3290    0     0.000   19.936611   19.747638    0.453534
 556 Q     0.6645    0     0.000    2.456644   18.292549   17.347686
 557 Q     0.6645    0     0.000    2.966870   20.125583   15.287884
 558 Q    -1.3290    0     0.000    2.588925   18.689391   15.854802
 559 Q     0.6645    0     0.000    9.032891   38.607105   11.905275
 560 Q     0.6645    0     0.000   10.431288   36.150461   12.793446
 561 Q    -1.3290    0     0.000   10.034446   37.340988   11.791891
 562 Q     0.6645    0     0.000   11.867480    7.143165    4.932185
 563 Q     0.6645    0     0.000   11.791891    6.160507    7.596699
 564 Q    -1.3290    0     0.000   11.943069    6.009329    6.009329
 565 Q     0.6645    0     0.000   25.756967    8.125822   30.802536
 566 Q     0.6645    0     0.000   28.270303    9.013994   32.011961
 567 Q    -1.3290    0     0.000   26.966392    9.184069   31.104892
 568 Q     0.6645    0     0.000    7.483315   11.054898   34.619783
 569 Q     0.6645    0     0.000    6.387274   13.927282   34.525296
 570 Q    -1.3290    0     0.000    7.483315   12.736754   34.544194
 571 Q     0.6645    0     0.000   24.528645   29.177372   23.357015
 572 Q     0.6645    0     0.000   24.925488   29.234063   26.210501
 573 Q    -1.3290    0     0.000   25.322330   29.536419   24.698721
 574 Q     0.6645    0     0.000   13.095802   37.586653   20.711398
 575 Q     0.6645    0     0.000   13.946179   38.607105   23.035762
 576 Q    -1.3290    0     0.000   13.114699   37.586653   22.204282
 577 Q     0.6645    0     0.000   13.719412   32.673365   12.906829
 578 Q     0.6645    0     0.000   11.470638   31.615118   11.697405
 579 Q    -1.3290    0     0.000   12.226528   32.427700   12.850138
 580 Q     0.6645    0     0.000    7.540007   15.457960   30.330104
 581 Q     0.6645    0     0.000    8.843918   17.668939   28.515967
 582 Q    -1.3290    0     0.000    8.352590   16.931946   29.914365
 583 Q     0.6645    0     0.000   33.523742   13.001316   17.461069
 584 Q     0.6645    0     0.000   31.728502   14.985528   18.462624
 585 Q    -1.3290    0     0.000   32.257625   13.946179   17.442172
 586 Q     0.6645    0     0.000   14.154049    9.656501   11.546227
 587 Q     0.6645    0     0.000   16.270542   11.527329   11.262768
 588 Q    -1.3290    0     0.000   15.665830   10.091138   11.659610
 589 Q     0.6645    0     0.000   16.100467   10.525775   24.415262
 590 Q     0.6645    0     0.000   15.174501    9.335247   26.928597
 591 Q    -1.3290    0     0.000   15.628035    9.335247   25.379022
 592 Q     0.6645    0     0.000    1.247219   10.658055   19.804330
 593 Q     0.6645    0     0.000    0.755890   13.341467   21.013755
 594 Q    -1.3290    0     0.000    0.680301   11.754097   20.881474
 595 Q     0.6645    0     0.000    5.971535   26.210501   32.616673
 596 Q     0.6645    0     0.000    5.536898   23.697166   33.977276
 597 Q    -1.3290    0     0.000    5.234541   25.284536   33.637125
 598 Q     0.6645    0     0.000   24.774310   36.925249   16.988638
 599 Q     0.6645    0     0.000   26.399474   39.287406   16.383926
 600 Q    -1.3290    0     0.000   25.662481   37.889009   16.024878
 601 Q     0.6645    0     0.000   15.590241   11.319460   31.256070
 602 Q     0.6645    0     0.000   17.045330   12.623371   29.120680
 603 Q    -1.3290    0     0.000   15.779213   11.961966   29.819878
 604 Q     0.6645    0     0.000   25.794762   14.683172   36.282742
 605 Q     0.6645    0     0.000   23.697166   15.439063   38.399235
 606 Q    -1.3290    0     0.000   24.301878   15.117809   36.849660
 607 Q     0.6645    0     0.000   28.799426   23.716063    2.664514
 608 Q     0.6645    0     0.000   28.497070   22.393255    5.083363
 609 Q    -1.3290    0     0.000   28.308097   23.602679    4.138500
 610 Q     0.6645    0     0.000    5.347925   22.601125    7.728980
 611 Q     0.6645    0     0.000    2.815692   23.621577    8.314795
 612 Q    -1.3290    0     0.000    3.855041   22.997967    7.351035
 613 Q     0.6645    0     0.000   19.520871    0.661404   16.402823
 614 Q     0.6645    0     0.000   17.347686    2.399952   16.024878
 615 Q    -1.3290    0     0.000   18.783878    1.851932   15.760316
 616 Q     0.6645    0     0.000   38.720488   25.719173   30.386796
 617 Q     0.6645    0     0.000   40.761393   24.774310   32.087550
 618 Q    -1.3290    0     0.000   40.137783   25.738070   31.048200
 619 Q     0.6645    0     0.000   13.190288   26.456166   10.053343
 620 Q     0.6645    0     0.000   12.509987   24.717618   12.415501
 621 Q    -1.3290    0     0.000   12.453295   25.265638   10.790336
 622 Q     0.6645    0     0.000    5.744767    6.179404   22.979070
 623 Q     0.6645    0     0.000    4.421959    4.251884   24.887693
 624 Q    -1.3290    0     0.000    5.064466    4.799904   23.451501
 625 Q     0.6645    0     0.000   22.128693   27.533310   36.244947
 626 Q     0.6645    0     0.000   24.226289   25.927043   37.170913
 627 Q    -1.3290    0     0.000   22.941275   26.834111   37.340988
 628 Q     0.6645    0     0.000    4.837699   14.664275   23.319220
 629 Q     0.6645    0     0.000    5.102261   13.870590   26.116015
 630 Q    -1.3290    0     0.000    5.555795   14.002871   24.585337
 631 Q     0.6645    0     0.000   16.176056   29.857673    4.365267
 632 Q     0.6645    0     0.000   17.177611   32.371009    5.177850
 633 Q    -1.3290    0     0.000   16.667385   30.915920    5.423514
 634 Q     0.6645    0     0.000   39.249612   18.859467   23.848344
 635 Q     0.6645    0     0.000   36.490612   20.201172   23.697166
 636 Q    -1.3290    0     0.000   37.586653   19.010645   23.564885
 637 Q     0.6645    0     0.000   12.377706    8.484870   33.315872
 638 Q     0.6645    0     0.000   12.585576    6.954192   30.726947
 639 Q    -1.3290    0     0.000   11.943069    8.012439   31.860783
 640 Q     0.6645    0     0.000    4.781007   24.717618   16.157158
 641 Q     0.6645    0     0.000    4.497548   25.416817   13.492645
 642 Q    -1.3290    0     0.000    4.440856   24.434159   14.664275
 643 Q     0.6645    0     0.000   34.298529   27.514413   18.557111
 644 Q     0.6645    0     0.000   35.753618   28.440378   21.089344
 645 Q    -1.3290    0     0.000   35.489057   28.156919   19.483076
 646 Q     0.6645    0     0.000   27.268748   23.243631   34.411913
 647 Q     0.6645    0     0.000   28.289200   26.040426   34.865447
 648 Q    -1.3290    0     0.000   27.646693   24.585337   35.281187

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.073405794655     0.00000000     0.00000000
 H      1   2   0     1.180889495253   111.70091274     0.00000000
 C      1   2   3     1.513307635611   110.16241920   241.15480396
 H      4   1   2     1.097178198836   104.75239209   161.58056841
 H      4   1   2     1.085080642164   115.72344564   275.65414944
 C      4   1   2     1.550838482886   112.51009181    45.64272252
 H      7   4   1     1.100000000000   112.09966027   314.53874002
 H      7   4   1     1.070186899565   107.31991603   207.59540534
 C      7   4   1     1.513836186646   117.36926834    87.36496024
 H     10   7   4     1.114360803331   116.17340808   167.54468497
 H     10   7   4     1.111980215651   111.45054944    55.07574454
 O     10   7   4     1.460171222837   108.77657874   288.08308028
 H     13  10   7     1.045227248018   102.62182900   188.97090516
 O      1   2   3     1.433492239253   109.98126405   123.80947298
 H     15   1   2     0.997697348899   108.92270215   306.04904855
 O      3   1   2     2.442416835841   114.80013296     0.61528684
 H     17   3   1     0.983259884263    60.82759669   245.32598632
 H     17   3   1     0.989646401499    72.10798602   122.16120755
 O     12  10   7     3.201202898912   141.23625098    15.68603857
 H     20  12  10     0.949578854019    50.40582154   223.00600147
 H     20  12  10     0.994283661738    74.41954655    78.50791162
 O      2   1   3     2.761992034746   165.82746453   290.61228484
 H     23   2   1     0.987977732543   175.17088328    52.61384009
 H     23   2   1     0.962912249377    71.17004054   127.81329885
 O     14  13  10     1.781319735477   158.76779740    97.76015024
 H     26  14  13     0.951735257306   106.83500397   314.56105164
 H     26  14  13     0.984327181378    90.04901540   195.47931651
 O     20  12  10     2.750581756647   104.79432370   337.68582809
 H     29  20  12     1.015381701628     6.32313861   190.65771431
 H     29  20  12     0.966850557222    99.83814556    64.35156804
 O     29  20  12     2.820602772458   109.24109478   203.40433845
 H     32  29  20     0.928008620650     8.34943526   284.14732060
 H     32  29  20     0.945780101292   100.23920379   145.02100131
 O     12  10   7     2.928173492128   130.23557933   138.64086228
 H     35  12  10     0.966333275842    95.96797723   288.25511364
 H     35  12  10     0.953362470417   106.06893001   175.67969397
 O     23   2   1     2.681697223775    65.60503514   254.79692805
 H     38  23   2     0.949210198007     6.44640239   125.64370804
 H     38  23   2     0.946414285606    92.27391951   280.43319721
 O     24  23  25     1.861558486860   156.97031224   260.28613134
 H     41  24  23     0.967315873952    82.04533763    90.31201218
 H     41  24  23     0.986154146166   125.70940128   196.69313940
 O     28  26  14     2.293163753420   133.48355307   134.04105331
 H     44  28  26     0.949526197638    75.22211130    13.67030865
 H     44  28  26     1.017644338657    95.87336162   263.68994034
 O     27  26  14     2.222970984966   164.18556137    72.70780318
 H     47  27  26     0.952942810456   100.39435457    70.30261169
 H     47  27  26     0.987420882907   102.46560098   321.70908893
 O     26  14  13     2.808095439974   101.74719651    70.46965049
 H     50  26  14     0.970978887515    13.79084164   297.02368326
 H     50  26  14     0.933005894944   101.39205314    36.10618103
 O     30  29  31     2.965484783303   102.40215624   172.41553787
 H     53  30  29     0.946678403683    98.36270794    47.73220893
 H     53  30  29     0.989646401499    69.86602802   154.02817965
 O     18  17   3     2.776130400395   115.10187282   274.42770557
 H     56  18  17     0.934826187053    77.00663519   154.01671088
 H     56  18  17     0.951262319237    88.30745492    50.13445612
 O     19  17   3     2.238101874357   154.41823960   249.14754392
 H     59  19  17     0.980663041008   126.57046296    63.31295477
 H     59  19  17     0.978723658649    94.94714247   180.52801199
 O     39  38  40     2.762806544078   116.12594955   171.17127235
 H     62  39  38     0.944139820154    80.81882844    27.22240850
 H     62  39  38     0.973447481891    60.34683017   135.96515632
 O     49  47  27     3.384627010470    93.61461596   251.17872443
 H     65  49  47     0.996493853468   122.82320829   304.08940790
 H     65  49  47     0.972676719162    60.32250200    41.88350428
 O      8   7   4     2.988879388667   144.57141438   229.31939585
 H     68   8   7     0.973498844375   162.01522241    89.78057944
 H     68   8   7     0.981733161302    82.17886708   229.43116358
 O     31  29  20     2.156478611069   153.85127074   249.92625290
 H     71  31  29     0.963379468330   107.27116124   132.68745098
 H     71  31  29     0.959009906101   105.00402652   253.10248348
 O     16  15   1     1.764681274338   160.00574953   219.32953779
 H     74  16  15     0.993629709701    82.18908561   345.34347820
 H     74  16  15     1.003294572895    87.46527222   242.70465055
 O     40  38  23     1.771016657177   166.55807115   165.70946381
 H     77  40  38     1.008017856985   113.02302680   310.18184066
 H     77  40  38     0.963846460802    98.84602552   197.82819702
 O     21  20  12     2.031403455742   172.32563405    46.49187181
 H     80  21  20     0.973447481891   116.85862812   248.96906866
 H     80  21  20     0.979846926821   126.78795216   114.32602916
 O     25  23   2     1.857821304647   163.44924665   249.38280514
 H     83  25  23     0.961249187256    90.71869085   306.36607916
 H     83  25  23     0.980510071340    99.12858357    56.18430960
 O     81  80  21     2.056842239940   156.73337621   211.45780736
 H     86  81  80     0.982700361250   112.81015980   153.93865658
 H     86  81  80     0.948577882938   141.96814256   302.99540367
 O     58  56  18     2.354421372652   137.21828390    89.08182053
 H     89  58  56     0.978008179925   100.32231345    19.46090021
 H     89  58  56     0.935414346693   108.22262795   262.34457344
 O     24  23  25     3.001166439903   104.98158351    92.94023816
 H     92  24  23     0.951892851113    79.25122060   105.75463373
 H     92  24  23     0.938402898546    47.18648919   333.12223472
 O     72  71  31     1.815323662601   167.39584333   317.81578025
 H     95  72  71     1.015332457868   106.93542277    40.24207549
 H     95  72  71     0.967264183147   133.34365139   264.40316727
 O      6   4   1     2.718473836549   110.48695914   291.17247623
 H     98   6   4     0.978059302906    46.68736915    44.59482255
 H     98   6   4     0.913509715329    61.87877110   250.35474984
 O     96  95  72     1.856771391421   179.08525483   144.44269230
 H    101  96  95     0.975602378021   107.82132655   291.10969695
 H    101  96  95     0.988635423197    99.00119929    43.77518340
 O     64  62  39     2.684883610140   128.40482247   155.11022215
 H    104  64  62     0.964624279189    69.39376202   229.72080596
 H    104  64  62     0.924824307639   116.20567906   138.57728498
 O     67  65  49     2.252842648744   159.10654790   267.62894687
 H    107  67  65     0.954829827770   130.65024444   346.00488938
 H    107  67  65     0.967935948294    73.31702013    90.83848525
 Q     60  59  19     3.623189202898   102.75551916   177.10345888
 Q    110  60  59     1.629846618550    68.51333368   294.34412903
 Q    111 110  60     0.867755725997    22.50538707   139.07465338
 Q     88  86  81     3.408694764862   132.46007268   189.87673662
 Q    113  88  86     1.462224332994    92.28587306   332.94107307
 Q    113  88  86     0.799187086983   108.54443935   312.11100884
 Q    104  64  62     5.777862926723   131.25364149   338.07432536
 Q    116 104  64     1.507514510710    16.13531304     9.74681735
 Q    116 104  64     0.827586853448    40.63303933    21.93276677
 Q     55  53  30     4.520674728401   103.22746791   186.49028592
 Q    119  55  53     1.510695204202   137.11971852   291.78729961
 Q    119  55  53     0.820792300159   113.19100821   279.31856950
 Q    116 104  64     5.261720251021    83.97047843   126.80960719
 Q    122 116 104     1.510496607080   102.19137474   267.76529656
 Q    122 116 104     0.825590697622    98.79766904   293.91179076
 Q    120 119  55     3.549563353428    99.14769913    56.40907233
 Q    125 120 119     1.493017079608    26.04957294   329.25397550
 Q    126 125 120     0.826559132791    25.65599758   358.32176706
 Q     52  50  26     3.376892062237   107.42904724   221.52950441
 Q    128  52  50     1.518189711466    42.68240996    87.31561699
 Q    129 128  52     0.825166649835    24.48484680   206.96758256
 Q     69  68   8     2.281994741449   147.84191936   139.45116094
 Q    131  69  68     1.526630276131    89.65462091   215.32381807
 Q    131  69  68     0.833006602615    69.86046716   195.92842118
 Q     44  28  26     2.119197961494   142.38522805   111.19076927
 Q    134  44  28     1.569617787871   163.43634020   314.71939838
 Q    134  44  28     0.832105762509   145.45061054   355.16558069
 Q     63  62  39     6.221945033508   117.53750664   197.68600046
 Q    137  63  62     1.544959546396   143.13981202    19.38728536
 Q    137  63  62     0.831203946093   150.66865588    59.67495780
 Q    111 110  60     4.286945299394   111.00931495   224.45189586
 Q    140 111 110     1.610589954023   122.17009342    55.90803321
 Q    141 140 111     0.874642784227    23.95026786   130.96567263
 Q     50  26  14     3.311072333852    92.97402377   202.13636359
 Q    143  50  26     1.558524943657   123.69982675   346.93293655
 Q    144 143  50     0.848115558164    23.72493000    24.28882418
 Q     41  24  23     2.278266885156   110.88884834   315.37304427
 Q    146  41  24     1.541460346555   170.27575697   244.17571105
 Q    147 146  41     0.828794305000    24.75016514   339.74876503
 Q     48  47  27     2.310865638673   151.90819416   188.58829265
 Q    149  48  47     1.457566465037    63.73927530   204.04138078
 Q    150 149  48     0.802807573457    27.67252376    71.05529710
 Q     73  71  31     5.411774200759   138.00526628   337.88725612
 Q    152  73  71     1.485698488927    51.30654198   175.07335206
 Q    153 152  73     0.802807573457    24.46964485    21.60545381
 Q    137  63  62     3.449130325169    70.61522008   198.82026768
 Q    155 137  63     1.638108665504   116.05508321    58.21550906
 Q    156 155 137     0.877382470762    22.00989279   349.03387951
 Q     38  23   2     5.496062226722   152.95341698   129.89637414
 Q    158  38  23     1.567928569802   105.28684608   212.40759399
 Q    158  38  23     0.846699474430   128.06426603   225.60673873
 Q     89  58  56     2.145157336887   137.64299066   110.14880565
 Q    161  89  58     1.627451996220   165.31503063   358.74337789
 Q    162 161  89     0.854283325367    22.18282603   177.25036182
 Q    151 150 149     3.364595072219   103.02568244   146.28270580
 Q    164 151 150     1.505357100491    14.83893341    15.26525436
 Q    164 151 150     0.830240928888    40.24150152    10.31067290
 Q     37  35  12     2.820833210241   159.43497213   324.67591788
 Q    167  37  35     1.558011553231    51.90008695   217.30173408
 Q    167  37  35     0.834326075345    29.15593069   223.90976286
 Q     95  72  71     5.211391368915   106.45397071   144.73954528
 Q    170  95  72     1.501366044641    93.09835892   151.82538013
 Q    171 170  95     0.825166649835    24.84679767   359.74802972
 Q    152  73  71     3.213175998914   104.60500600    74.58599614
 Q    173 152  73     1.612854612171   125.98729314   232.67893674
 Q    174 173 152     0.871378218686    22.75707580   306.03485943
 Q    148 147 146     1.836572895368    89.64616701   203.04581461
 Q    176 148 147     1.598686961228   168.72115841    37.06725330
 Q    177 176 148     0.849352694703    21.48464047   189.59571875
 Q    107  67  65     1.779522407839    71.31557562   265.45455837
 Q    179 107  67     1.536033853794   151.23036241    77.65277314
 Q    180 179 107     0.820304821393    24.28703393   150.70588354
 Q     42  41  24     4.432989961640   143.95349265   143.76362672
 Q    182  42  41     1.627943487963   137.46971553   263.38792034
 Q    183 182  42     0.870517087713    21.17148587    13.96598425
 Q     43  41  24     3.193462071170   134.26489297   235.28286295
 Q    185  43  41     1.546253536778    69.71403201   349.65721376
 Q    185  43  41     0.825287828579    44.11999210   348.43478184
 Q    108 107  67     4.814291225092   159.71383899   332.30230645
 Q    188 108 107     1.514100392973    41.96498946    65.36395741
 Q    188 108 107     0.822253002427    45.98491937   100.38719395
 Q     32  29  20     5.113521291635   155.45535434   343.28518567
 Q    191  32  29     1.570795976567    47.51008372    18.89395818
 Q    192 191  32     0.844274836768    23.67167650   223.61031257
 Q    192 191  32     3.363242483081   120.84412665   250.78867620
 Q    194 192 191     1.571273368959   104.73808615   157.26175127
 Q    194 192 191     0.865447860937   124.34143616   139.97758551
 Q    104  64  62     1.937446773462   139.09473469   338.60676889
 Q    197 104  64     1.637742348479   132.98254321   170.53907384
 Q    198 197 104     0.883685464405    23.28204825   155.25753967
 Q    153 152  73     3.247845439672   172.41516625   261.10023206
 Q    200 153 154     1.487749978995   105.06005035   356.24693699
 Q    201 200 153     0.828613299435    26.55699455   304.07755820
 Q    119  55  53     2.277805961885    33.26646089    30.83895342
 Q    203 119  55     1.603901493235   112.71938079   110.75981505
 Q    203 119  55     0.861336171306    95.59843246   127.93852573
 Q    142 141 140     3.377661913217   115.92327311   185.54898163
 Q    206 142 141     1.518453160292    26.85973123    76.41798546
 Q    207 206 142     0.843326745692    26.15802795   246.14008385
 Q    155 137  63     3.334021595611    89.33083918   282.66225427
 Q    209 155 137     1.586221926466   123.70138387   124.72276428
 Q    209 155 137     0.832886546896   100.00425362   119.64509540
 Q    102 101  96     3.999874998047   124.78411544   133.46182607
 Q    212 102 101     1.568629975488    94.03593327   285.21514725
 Q    213 212 102     0.850940655980    24.83184589   108.95746130
 Q    201 200 153     2.594571255526   150.11235890   164.57906336
 Q    215 201 200     1.533981746958    56.40885169   234.72135971
 Q    216 215 201     0.843445315358    24.97986842    37.88372689
 Q     63  62  39     2.117592973166   164.78239136     6.16025569
 Q    218  63  62     1.633585014623    66.43279526   182.43013038
 Q    219 218  63     0.890000000000    24.07693178   308.10245630
 Q    111 110  60     2.314000864304   107.95452489   260.86174942
 Q    221 111 110     1.584013888828    77.81586294   170.98004263
 Q    221 111 110     0.843860177992    75.51258707   147.96352776
 Q     61  59  19     2.344290937576   174.06147972   339.43035595
 Q    224  61  59     1.488018817085    72.82463522   121.18938746
 Q    224  61  59     0.821340367935    52.32900317   104.27014940
 Q     83  25  23     1.647543626130   129.47732845   199.91151070
 Q    227  83  25     1.546188862979   129.21044800    89.27882848
 Q    228 227  83     0.844037913840    25.95629988   185.75677128
 Q    156 155 137     5.253988960780    92.80779381   168.53972132
 Q    230 156 155     1.598812058999   111.93271759   354.81379432
 Q    230 156 155     0.866717947201   121.22716785   331.00721347
 Q    136 134  44     2.269228943937    92.44035582   297.44776536
 Q    233 136 134     1.495760676044   155.20001702   303.60858780
 Q    234 233 136     0.814739222083    25.15268793   183.80241991
 Q    141 140 111     2.543127995206   160.33308008     1.73967339
 Q    236 141 140     1.556695217440    62.33516530   232.72856275
 Q    237 236 141     0.842496290793    23.34982373    69.31065166
 Q    143  50  26     4.343305193053    79.28893537   226.03930648
 Q    239 143  50     1.525155729754   123.56173552    23.28541830
 Q    240 239 143     0.829759001156    24.85423890   185.72940958
 Q    232 230 156     2.033076486510    92.79093790   344.77780617
 Q    242 232 230     1.584329511181   143.73469286   209.38919709
 Q    243 242 232     0.858195781859    22.75918384   185.15099825
 Q    196 194 192     3.815940251105    93.00452819   286.27113720
 Q    245 196 194     1.642376327155   160.58419651    73.78445713
 Q    246 245 196     0.861452262171    22.48214866   278.09198699
 Q    168 167  37     3.414469212045    99.53584857   216.50876505
 Q    248 168 167     1.552836114984   120.69804859   136.19782878
 Q    248 168 167     0.823771813065   103.07674455   117.93616273
 Q     90  89  58     2.034969287238   112.35913422    78.51889266
 Q    251  90  89     1.576642001217    94.96715904   122.10768159
 Q    251  90  89     0.841427358719    84.79960515   142.23696889
 Q    110  60  59     2.490040160319    80.57430380    93.62616724
 Q    254 110  60     1.650969412194   115.53826131   251.57543250
 Q    255 254 110     0.871837140755    20.66123870   116.87343486
 Q    225 224  61     2.655673172663   159.98832476   309.08701246
 Q    257 225 224     1.570031846811   118.06293081   263.56274639
 Q    258 257 225     0.858487041253    24.40687175     6.71551332
 Q    168 167  37     2.620496136231    93.12401894    94.05337026
 Q    260 168 167     1.536684743205    75.96465106   109.55669609
 Q    261 260 168     0.832225930863    26.17724169   123.87578555
 Q    163 162 161     1.946021582614   124.94345930   177.32829158
 Q    263 163 162     1.467957765060   143.77537417   217.72996101
 Q    264 263 163     0.813080561814    28.44239317   197.99320239
 Q    224  61  59     2.238057193192   122.79405934   182.80379483
 Q    266 224  61     1.530588122259    94.89161630   133.73907300
 Q    267 266 224     0.841427358719    24.74769069   321.97797049
 Q    261 260 168     2.334459252161   137.46559989   311.45534657
 Q    269 261 260     1.500599880048    80.92885096   145.73300016
 Q    269 261 260     0.831564790019    64.94493289   123.30947138
 Q     56  18  17     1.872244642134    72.74888136   302.17591485
 Q    272  56  18     1.408474351914   144.37933978   127.90425986
 Q    273 272  56     0.780384520605    29.32516216   182.42420744
 Q    209 155 137     2.049853653313    97.28400795   275.08723647
 Q    275 209 155     1.491878011099    71.44189406    14.39640640
 Q    276 275 209     0.810061726043    24.56853723    65.22870272
 Q    191  32  29     3.450521699685    52.57805180   146.56137719
 Q    278 191  32     1.589119252920   137.98315406    63.93939641
 Q    278 191  32     0.844926032266   116.24201988    81.47950978
 Q     92  24  23     1.983557410311    78.18094513   198.10074480
 Q    281  92  24     1.544732986636   164.64566070    32.00148355
 Q    281  92  24     0.845281018360   162.79072363   138.67942733
 Q     50  26  14     1.846537299921   156.41456156   165.12854020
 Q    284  50  26     1.586032786546   157.62110823    16.45383060
 Q    285 284  50     0.871665073294    24.95690458   188.58804691
 Q    151 150 149     2.269735667429   137.29848377   213.16277877
 Q    287 151 150     1.498365776438   134.26384162   117.09587191
 Q    288 287 151     0.824317899842    25.33896595   131.23057020
 Q     78  77  40     2.117758248715    78.97066701   177.56545722
 Q    290  78  77     1.576737137255   109.08313133   198.36408363
 Q    290  78  77     0.843504593941   121.71619657   219.87722227
 Q    170  95  72     2.663268668385    86.87634385    37.42264376
 Q    293 170  95     1.504393565527   105.42108948   233.85646898
 Q    293 170  95     0.823893196962    81.17592824   228.40756555
 Q    259 258 257     2.361990685841    97.11618909   226.10047565
 Q    296 259 258     1.573975857502   143.61644784    37.38643572
 Q    297 296 259     0.856504524215    23.70219013   219.07360483
 Q    170  95  72     2.374405188674    81.36648489   310.05832928
 Q    299 170  95     1.478174549909    62.08952966   143.57198884
 Q    299 170  95     0.826438140456    50.11583022   172.79670628
 Q     92  24  23     1.943733520830   169.75719274   283.69874473
 Q    302  92  94     1.482767682410   155.03886287   192.82640006
 Q    302  92  94     0.830240928888   163.96750517   272.24706864
 Q    156 155 137     2.500099998000   128.36661363   127.22342075
 Q    305 156 155     1.629263637353    59.66420858   174.41263242
 Q    305 156 155     0.860929730001    54.34653868   199.56096080
 Q    252 251  90     1.879228565130   161.35668501    25.95752545
 Q    308 252 251     1.467446762237    91.02227754   207.59267878
 Q    309 308 252     0.821279489577    27.33596769   303.00964890
 Q    149  48  47     2.315879962347   145.90152615   168.65445965
 Q    311 149  48     1.576863976378    91.96786490   319.50178822
 Q    312 311 149     0.841011296000    23.28986553   298.95288094
 Q    212 102 101     2.480100804403    95.08063436   130.44401912
 Q    314 212 102     1.569872606296    68.67153027   301.77074109
 Q    315 314 212     0.839404550857    22.57371895    33.27398319
 Q    131  69  68     2.367150185349   106.77452989    82.67944657
 Q    317 131  69     1.514859729480   160.34651886   327.39557987
 Q    318 317 131     0.838152730712    25.66698462    66.89625470
 Q    198 197 104     2.059004613885   127.08532042   336.93116662
 Q    320 198 197     1.588206535687    80.70824908   188.27202762
 Q    320 198 197     0.853287759200    60.23927179   179.22851979
 Q    171 170  95     3.584661769261   121.81105085   288.08919765
 Q    323 171 170     1.592545132798   161.09221758   210.62655290
 Q    324 323 171     0.858661749468    22.17656327   349.83963030
 Q    245 196 194     2.859895102971    83.63054317   147.53734226
 Q    326 245 196     1.586379525839   100.94883500    41.88172693
 Q    326 245 196     0.853814968245    82.70399931    55.64638509
 Q    181 180 179     2.102141764963    92.07711488   218.99130048
 Q    329 181 180     1.525975098093   122.13946097   350.53946737
 Q    330 329 181     0.826377637645    24.58641354   121.95970459
 Q    216 215 201     2.508924072187   155.05092291    21.47008870
 Q    332 216 215     1.572577502065   114.65069558   281.94732505
 Q    332 216 215     0.864985549012   115.81961494   254.10023040
 Q    108 107  67     2.748781548250   141.13855297   210.99813026
 Q    335 108 107     1.660752841334    54.96786757   148.37253447
 Q    335 108 107     0.890505474436    39.94270101   170.90468580
 Q    292 290  78     2.825084069546    95.65225232   121.90764587
 Q    338 292 290     1.614496825639   165.43952627   191.22988786
 Q    338 292 290     0.875956619930   142.74513378   205.49206260
 Q    283 281  92     2.104138778693    81.53231423   316.58723519
 Q    341 283 281     1.592890454488   148.64878220   160.24588201
 Q    341 283 281     0.836540495135   160.51609582   205.66767862
 Q    178 177 176     3.071970051937   129.51290957   173.93133250
 Q    344 178 177     1.489093684091    37.50115508   196.61490897
 Q    345 344 178     0.830722577038    26.34961168   165.39818735
 Q    159 158  38     2.259159135608   115.55096956     2.15700415
 Q    347 159 158     1.517267280343    67.06949295   256.91328132
 Q    348 347 159     0.815352684426    24.86823050   307.48286171
 Q    316 315 314     1.902261811634    96.78686181   140.97817084
 Q    350 316 315     1.566588650540   133.72467720   114.36401041
 Q    350 316 315     0.860987804792   157.62352324    96.01379888
 Q    128  52  50     2.463594934237   100.23135085   256.38524385
 Q    353 128  52     1.623145095178    67.69936007    38.65492267
 Q    354 353 128     0.872983390449    21.73945228    55.73323889
 Q    211 209 155     3.289224832692    95.17495533    73.91744631
 Q    356 211 209     1.487817193072    27.71280644   249.26978119
 Q    356 211 209     0.808640834982    54.24437662   249.61598981
 Q    267 266 224     2.155272604568    78.71760379    55.44458573
 Q    359 267 266     1.584487298782   153.44730527   177.60135406
 Q    359 267 266     0.844393273303   138.52743252   204.49078768
 Q    262 261 260     2.175683800556   106.47177295   126.28075852
 Q    362 262 261     1.547675676620   151.55712773    96.26284208
 Q    362 262 261     0.847879708449   174.89475196    41.80838850
 Q    323 171 170     2.766694778974    78.97398415   292.86285325
 Q    365 323 171     1.524007873995    57.43883145    72.29209008
 Q    366 365 323     0.838927887247    26.25821939   174.31531900
 Q    359 267 266     2.538680759765    85.42114029    89.45411906
 Q    368 359 267     1.519144496090    62.85601543   264.97173044
 Q    369 368 359     0.844630096551    26.69983841    64.41379474
 Q     88  86  81     2.266649509739   166.17437403    13.92440551
 Q    371  88  86     1.504460036026    71.27901614     4.17672351
 Q    371  88  86     0.806783738061    68.88739606    32.97327773
 Q     93  92  24     2.117687417916    88.55310621   251.26419688
 Q    374  93  92     1.635542723380   136.33482430   200.65064811
 Q    374  93  92     0.867006343691   138.57922981   231.84255389
 Q    323 171 170     2.075331298853    91.19308069   128.89550038
 Q    377 323 171     1.554477404146   145.60433746   219.13030987
 Q    378 377 323     0.837794724261    25.30169962   130.90435496
 Q    373 371  88     2.316052676430    82.05735476   145.94966620
 Q    380 373 371     1.583003474412   127.48003154   138.68145183
 Q    380 373 371     0.838689453850   152.02636032   134.92284096
 Q    312 311 149     2.468096432476   130.50278962   158.29449597
 Q    383 312 311     1.575658592462    89.29720663   201.72587136
 Q    384 383 312     0.841724420461    22.72627984    40.89844013
 Q    200 153 154     2.882811128048    71.63932398   133.46100193
 Q    386 200 153     1.515585695367    76.91579222   313.16848268
 Q    386 200 153     0.838689453850    70.53199069   340.50107570
 Q    172 171 170     1.938401403219    88.97188321   241.26475870
 Q    389 172 171     1.582466429344   168.91250000   227.35468539
 Q    389 172 171     0.857321409974   168.08019531    37.25573687
 Q    242 232 230     1.993037882229    86.26010885   313.82147640
 Q    392 242 232     1.470000000000   144.19241336     1.94758467
 Q    392 242 232     0.828975271043   156.62664439    55.75134802
 Q    347 159 158     2.108957088231   126.01508879   150.69066606
 Q    395 347 159     1.567769115654   117.74631499    46.87026284
 Q    396 395 347     0.851469318296    23.13022257   149.82710111
 Q    335 108 107     2.348297255460   170.59021950   286.37595467
 Q    398 335 337     1.577022510936    73.65644013   203.00636934
 Q    399 398 335     0.845576726264    23.14114478    20.65367381
 Q    276 275 209     2.374573645942   141.88229200   204.24268576
 Q    401 276 275     1.528037957644    85.14009700    79.59392767
 Q    402 401 276     0.823711114408    23.89287250    11.17373759
 Q    166 164 151     2.187258558104   118.08087443   153.20312956
 Q    404 166 164     1.459657494072   132.15961423   282.08100271
 Q    404 166 164     0.814186710773   158.26230816   288.30261379
 Q    299 170  95     2.442662481801    84.35898537   276.61705937
 Q    407 299 170     1.538993177373   128.29808351   199.65023929
 Q    408 407 299     0.850058821494    25.44841576   205.74759272
 Q    266 224  61     2.739726263699   154.41007734    36.56408184
 Q    410 266 224     1.628281302478    82.21857997   358.65034079
 Q    410 266 224     0.881022133661    97.75005483    15.16042867
 Q    183 182  42     2.888546347213    86.33609273   284.80419686
 Q    413 183 182     1.621758305050    55.41898251    80.46440479
 Q    413 183 182     0.869137503506    76.16824247    88.62432348
 Q    368 359 267     2.586890024721    89.28981401    80.69324070
 Q    416 368 359     1.601905115792    65.05353502    23.07408556
 Q    417 416 368     0.851116913238    21.12296304   177.20539598
 Q     55  53  30     2.666908322384   155.29884656   228.92454222
 Q    419  55  53     1.454475850607    56.19368893   277.14966093
 Q    419  55  53     0.805543294926    38.16826084   306.58014377
 Q    360 359 267     2.139719607799   148.82638494   230.30103840
 Q    422 360 359     1.605739704934    70.86233545   142.96901026
 Q    422 360 359     0.859592926914    62.74866583   120.41454714
 Q    395 347 159     2.449693858424    68.66267275   271.78471864
 Q    425 395 347     1.485967698168    67.26522481   266.05072344
 Q    425 395 347     0.819084855189    60.14015181   293.85948289
 Q    164 151 150     2.451203785898   141.24170219   203.59035360
 Q    428 164 151     1.508509197851    68.87254400   301.78593860
 Q    428 164 151     0.832946576918    49.74284519   324.78885923
 Q    346 345 344     2.122592754157   103.22176755   144.47691436
 Q    431 346 345     1.591917083268   145.29648951    29.76275396
 Q    431 346 345     0.857321409974   168.00326608    43.32496827
 Q    199 198 197     1.935691091058    95.11152014   222.14632544
 Q    434 199 198     1.468672870315   133.29969727    55.64507673
 Q    435 434 199     0.812403840464    27.88663603   176.40952721
 Q     74  16  15     2.087007426915   165.71317786   230.39029651
 Q    437  74  75     1.464445287472   128.18457584   182.33349925
 Q    437  74  75     0.807774721070   151.17844059   208.30070326
 Q    380 373 371     2.278618002211   107.98965695    10.00994363
 Q    440 380 373     1.538343264684    94.53570478    44.30622141
 Q    441 440 380     0.850117638918    26.83878417   146.40294597
 Q    423 422 360     2.664188431774   127.98987827   203.83933815
 Q    443 423 422     1.569458505345    83.55709809   277.40410189
 Q    443 423 422     0.849764673307   105.24514450   267.87047496
 Q    256 255 254     2.298564769590    80.28689955   104.55743495
 Q    446 256 255     1.592325343641   118.10118670    96.67118766
 Q    447 446 256     0.864291617453    23.71713470   112.71912632
 Q    278 191  32     2.529446579788    98.49026093   297.12886651
 Q    449 278 191     1.636917835446   131.59844609   185.83967020
 Q    449 278 191     0.854341851954   119.68192685   164.36936507
 Q    334 332 216     2.168640126900   126.10228739   225.74697059
 Q    452 334 332     1.505755624263   155.30920482   169.85961174
 Q    453 452 334     0.823164625090    24.64264000   134.88783912
 Q    303 302  92     2.644201202632   110.14203723    24.82601556
 Q    455 303 302     1.622035757929    97.16966645    28.39784711
 Q    455 303 302     0.877838253894   116.77045887    41.64732359
 Q    158  38  23     2.115986767444    48.02729412    34.58659698
 Q    458 158  38     1.549548321286    72.92388301   356.25050520
 Q    459 458 158     0.834925146345    23.42801155    54.61669838
 Q    448 447 446     2.172256890886   120.92294559   160.64806822
 Q    461 448 447     1.653783540854   120.50920960   113.36735559
 Q    461 448 447     0.860755482120   139.79847670   106.25471469
 Q    355 354 353     1.988592467048    84.41010501   107.71022137
 Q    464 355 354     1.530065358081   133.86610343   355.87197111
 Q    465 464 355     0.835344240418    25.06148638   137.15707162
 Q     32  29  20     1.842959576334   121.47696990     4.15037510
 Q    467  32  29     1.523482851889   142.60363939   349.67227543
 Q    467  32  29     0.828190799273   166.85022301     4.27661414
 Q    458 158  38     2.446344211267   141.04675164   198.32147708
 Q    470 458 158     1.624899996923    80.94508236   167.24860478
 Q    470 458 158     0.879545337092    59.89033279   158.27067078
 Q    144 143  50     2.382855429941   111.30297260   157.80713559
 Q    473 144 143     1.481114445274    67.66152598    56.36083646
 Q    474 473 144     0.815536633144    27.11986007    78.39710589
 Q    396 395 347     2.179770630135   114.10332165   337.74608401
 Q    476 396 395     1.593078780224    73.16684178   223.89502052
 Q    476 396 395     0.858137518117    52.98162079   208.04593679
 Q    375 374  93     2.920633492926   110.01443770   105.81597117
 Q    479 375 374     1.540941270782    96.52211802    49.42966958
 Q    479 375 374     0.838212383588   121.15656796    39.46128822
 Q    143  50  26     2.521943694851    76.39658407   259.66740553
 Q    482 143  50     1.614001239157    74.50690184   217.80760511
 Q    483 482 143     0.851880273278    23.58333388    90.75727675
 Q    439 437  74     2.237163382500   151.99353022   131.78160396
 Q    485 439 437     1.533427533338   163.13014753    28.42097620
 Q    485 439 437     0.841546195999   156.71252384   106.77437188
 Q    448 447 446     1.955581754875   105.44778743   244.29244947
 Q    488 448 447     1.503229856010   135.82812758    32.02526151
 Q    489 488 448     0.828854631404    27.24788419   162.42745594
 Q    258 257 225     2.592354142474   139.14768971   190.11199819
 Q    491 258 257     1.427620397725    79.10509051   337.04078562
 Q    491 258 257     0.778845299145    51.05930619   328.45007614
 Q    435 434 199     2.105540310704   149.47960382    48.44209744
 Q    494 435 434     1.530653455228    80.22814527   207.78325287
 Q    494 435 434     0.828794305000    73.36036584   184.36186852
 Q    202 201 200     2.323338115729    97.33545865   272.87351869
 Q    497 202 201     1.522465106332   133.61738030    33.52809247
 Q    497 202 201     0.833426661441   126.50094402    66.52226962
 Q    172 171 170     2.127980263066   135.28051761   130.55117334
 Q    500 172 171     1.573689931340   134.96019055    88.22771041
 Q    501 500 172     0.852291030107    24.34275252   177.35692829
 Q    157 156 155     2.121013908488   120.97646972   195.62911410
 Q    503 157 156     1.564608577249   123.78964417   132.13726222
 Q    504 503 157     0.856737999624    24.72234372   157.75050350
 Q    180 179 107     2.584763045233   163.08902132   328.17243542
 Q    506 180 179     1.470272083663    64.12815348   258.19206285
 Q    506 180 179     0.825469563340    37.04474238   259.08574208
 Q    496 494 435     3.448898374844   132.39065305   260.54209139
 Q    509 496 494     1.529019293534    26.71047831   294.56881908
 Q    510 509 496     0.832946576918    25.82461391   188.78887583
 Q    154 153 152     2.030788024389   132.00449068   229.29141121
 Q    512 154 153     1.555731339274   154.58892884    41.77012778
 Q    513 512 154     0.843682404700    24.49615120   212.26187131
 Q    441 440 380     2.207645804924    71.37548930   261.19569631
 Q    515 441 440     1.557080601639   100.68938594   159.84368673
 Q    515 441 440     0.840832920383    86.19757706   139.66530435
 Q    454 453 452     2.285432125441   123.83843101   225.88872340
 Q    518 454 453     1.491207564358   118.14129267   317.70206158
 Q    519 518 454     0.824803006784    25.65505309   225.11780585
 Q    472 470 458     2.046729097853    97.48163530   281.18911941
 Q    521 472 470     1.613784372213   138.90780122    87.34246280
 Q    521 472 470     0.856387762640   159.80144775    75.43500605
 Q    288 287 151     2.052827318602    80.35582177    45.89696718
 Q    524 288 287     1.615332783051   129.48130678   250.56137755
 Q    524 288 287     0.876013698523   147.80518564   272.03762120
 Q    182  42  41     2.022992832414    14.78453914   212.35522202
 Q    527 182 184     1.535643187723   122.77876088     9.03850054
 Q    527 182 184     0.839106667832   140.63614876    30.64666320
 Q    262 261 260     1.880585015361    99.49215618   229.93163974
 Q    530 262 261     1.519045753096   120.31204829    56.93888643
 Q    530 262 261     0.830602191184   143.06813065    43.46638091
 Q    345 344 178     3.081785196927   106.78061752   123.76591959
 Q    533 345 344     1.391006829602    41.31229610     4.63052194
 Q    534 533 345     0.800249960950    30.65432670   202.65572507
 Q    265 264 263     1.820686683644   114.56818513   101.43449369
 Q    536 265 264     1.515717651807   125.69315565   232.23803766
 Q    537 536 265     0.836839291621    27.37208754   186.08107047
 Q    110  60  59     2.572022550445   123.29409984   207.83760451
 Q    539 110  60     1.564640533797   126.32768478    32.09753684
 Q    539 110  60     0.849352694703   126.80001414    63.34789764
 Q    339 338 340     2.044553741040   132.85715348   234.57093532
 Q    542 339 338     1.641980511456    76.11360337   182.09398066
 Q    543 542 339     0.872811548961    21.59994113    57.24867731
 Q    364 362 363     1.908978784586   111.79274968   174.19238838
 Q    545 364 362     1.604649494438   158.10567560   245.46373773
 Q    546 545 364     0.862206471792    25.08925058   200.46823279
 Q    124 122 116     2.175270098172    97.51255852   120.63847897
 Q    548 124 122     1.618332475111   156.38857469   182.74508165
 Q    548 124 122     0.857729561109   161.75564660   243.26691410
 Q    111 110  60     2.199295341695   105.82670739   109.48532632
 Q    551 111 110     1.533688364695   130.07889143   140.70466986
 Q    552 551 111     0.833666600027    23.32395517   104.49252087
 Q    511 510 509     1.932718292975   100.77260901   214.10018076
 Q    554 511 510     1.634533572613   128.71627740   326.09846888
 Q    555 554 511     0.864985549012    20.12786447   154.83818414
 Q    331 330 329     2.137007253146   108.18717062   245.84103405
 Q    557 331 330     1.483880049061   142.81057765    83.21410207
 Q    557 331 330     0.820426718239   162.46615422   127.42102227
 Q    542 339 338     2.250733213866   112.58207646    35.71325736
 Q    560 542 339     1.567960458685    80.56029226   326.97672225
 Q    561 560 542     0.849646985518    23.30718564   280.34607883
 Q    474 473 144     2.320430994449   110.57119030    77.96995370
 Q    563 474 473     1.503362896975   132.15426441   272.86620492
 Q    563 474 473     0.828552955459   149.30280536   239.84659238
 Q    418 417 416     1.922784439296    90.41313176    74.51282835
 Q    566 418 417     1.548999677211   165.70707639   222.38918874
 Q    567 566 418     0.845340168216    25.42608412   169.01441706
 Q    248 168 167     2.363070037049   118.66563430   343.93421365
 Q    569 248 168     1.627667042119    73.35243905   104.77721467
 Q    570 569 248     0.856387762640    21.77004275   256.05543856
 Q     38  23   2     1.806239186819   141.74221216    63.16172279
 Q    572  38  23     1.524827859137   172.76917437   300.61082630
 Q    573 572  38     0.842436941260    25.53470299   137.94106119
 Q    340 338 292     2.096997854076   104.62188876    11.60915315
 Q    575 340 338     1.416686274374   140.51719160   110.73513469
 Q    575 340 338     0.790063288604   160.93654630    64.13315090
 Q    133 131  69     1.970710531763   110.88780576   283.25755929
 Q    578 133 131     1.462634609190   128.01007168   351.66439098
 Q    578 133 131     0.801186619958   156.20574301   348.17307554
 Q    250 248 168     1.987611632085    91.04635608   304.52370602
 Q    581 250 248     1.663309953075   140.82530279   118.22736167
 Q    582 581 250     0.875956619930    22.49802744   151.94409914
 Q    257 225 224     2.052559377947    90.81990154   106.88989076
 Q    584 257 225     1.511919310016    83.99226995   311.81387486
 Q    585 584 257     0.820060973343    24.33568026   312.61096378
 Q    235 234 233     2.055845324921   107.93539263   244.17172313
 Q    587 235 234     1.502331521336   159.38538974    17.70279537
 Q    587 235 234     0.834565755348   173.06904725   217.12539890
 Q     86  81  80     2.055699394367    74.09954754    46.20355513
 Q    590  86  81     1.551096386431   161.15686959   115.87057090
 Q    590  86  81     0.848233458430   144.04511205   156.36008047
 Q    399 398 335     2.142405190434    89.45054163   101.82815103
 Q    593 399 398     1.579113675452   119.48601408   234.32457949
 Q    594 593 399     0.843860177992    22.93606910   226.39007678
 Q    328 326 245     1.919218590990   122.17927031     6.03343883
 Q    596 328 326     1.529771224726   115.49641796   257.35298113
 Q    596 328 326     0.826922003577   142.18758277   257.54097011
 Q    376 374  93     1.977498419721    96.67199189    20.25796735
 Q    599 376 374     1.550645027077   152.90628265   220.31293586
 Q    600 599 376     0.857787852560    25.59496602   151.08329206
 Q    121 119  55     2.002323650162    96.55794879   339.80654210
 Q    602 121 119     1.531633115338   148.75125047    92.41965482
 Q    602 121 119     0.838570211729   172.51986107    72.78894808
 Q    208 207 206     2.195950819121   106.33327473   254.26366486
 Q    605 208 207     1.626806687963   135.59832079   200.19426698
 Q    605 208 207     0.875785361832   157.23768260   181.93372294
 Q    186 185  43     2.358876851385   128.05031173   173.52334947
 Q    608 186 185     1.467651184717    74.82574273   187.71725337
 Q    609 608 186     0.818290901819    26.79628294    36.87970874
 Q    429 428 164     2.198385771424   172.35397491   211.59516702
 Q    611 429 430     1.477599404440   100.15823974   170.37120694
 Q    612 611 429     0.819451035755    27.57275157   324.96579549
 Q    440 380 373     2.377099072399    84.42187192   253.10031673
 Q    614 440 380     1.486236858647    93.68881459    88.19881435
 Q    614 440 380     0.815230028888    70.56204381    98.43741325
 Q    157 156 155     2.401895085136   102.75296868   104.47359364
 Q    617 157 156     1.492112596288   150.22629892   300.39895756
 Q    618 617 157     0.819451035755    25.19383529   224.09586115
 Q    319 318 317     2.284928882920    95.65462645   249.21654177
 Q    620 319 318     1.593267083699   143.14580215   255.84504075
 Q    620 319 318     0.837317144217   139.10885083   295.96649202
 Q    532 530 262     1.905990556115    77.80564660   264.96360660
 Q    623 532 530     1.597028490666   153.00192108   125.09006297
 Q    623 532 530     0.851469318296   171.92460523   180.29470514
 Q    279 278 191     2.066712365086   145.61602963   252.83841880
 Q    626 279 278     1.481451990447    79.08590037   277.99825656
 Q    626 279 278     0.811295260679    57.36610369   261.57164726
 Q    329 181 180     1.940231944897   144.65545082   208.04835703
 Q    629 329 181     1.544797721386   144.65432921    76.78697118
 Q    629 329 181     0.846049643933   144.35018212    34.40607812
 Q    317 131  69     2.431398774368    90.21602369   233.37400033
 Q    632 317 131     1.494891300396    76.10083325   307.90692468
 Q    633 632 317     0.826256618733    25.87888342    43.41539672
 Q    539 110  60     2.192943227719    61.68960970   262.68504189
 Q    635 539 110     1.625453782794    86.60642833    63.07852765
 Q    636 635 539     0.859185660960    22.68786330   284.59462693
 Q    121 119  55     2.025141970332   100.53801383   261.55619738
 Q    638 121 119     1.595336955004   119.55882061   145.23882524
 Q    638 121 119     0.841605608346   135.12506736   122.99966742
 Q    508 506 180     2.076631888419    83.37391769    68.12115671
 Q    641 508 506     1.465435088975   163.15542031    10.46108888
 Q    642 641 508     0.809753048775    26.48542943   267.12507692
 Q    147 146 148     2.083986564256    94.93415946   106.49789727
 Q    644 147 146     1.621295778074   136.91136585   186.83975577
 Q    644 147 146     0.867525215772   117.33575806   198.26668803
 Q    230 156 155     2.423778042643    52.79700219   134.39545856
 Q    647 230 156     1.593612248949    60.10752845   306.22858308
 Q    647 230 156     0.869310071263    39.28250883   291.30787450

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.028442982463     0.00000000     0.00000000
 H      1   2   0     2.231557740454   111.70091274     0.00000000
 C      1   2   3     2.859736987678   110.16241920   241.15480396
 H      4   1   2     2.073366315908   104.75239209   161.58056841
 H      4   1   2     2.050505246910   115.72344564   275.65414944
 C      4   1   2     2.930660010600   112.51009181    45.64272252
 H      7   4   1     2.078698747313   112.09966027   314.53874002
 H      7   4   1     2.022360152288   107.31991603   207.59540534
 C      7   4   1     2.860735804381   117.36926834    87.36496024
 H     10   7   4     2.105836732672   116.17340808   167.54468497
 H     10   7   4     2.101338073920   111.45054944    55.07574454
 O     10   7   4     2.759323719794   108.77657874   288.08308028
 H     13  10   7     1.975193246467   102.62182900   188.97090516
 O      1   2   3     2.708907747291   109.98126405   123.80947298
 H     15   1   2     1.885374753958   108.92270215   306.04904855
 O      3   1   2     4.615498924618   114.80013296     0.61528684
 H     17   3   1     1.858091899727    60.82759669   245.32598632
 H     17   3   1     1.870160668254    72.10798602   122.16120755
 O     12  10   7     6.049396778058   141.23625098    15.68603857
 H     20  12  10     1.794443976659    50.40582154   223.00600147
 H     20  12  10     1.878923820118    74.41954655    78.50791162
 O      2   1   3     5.219408529742   165.82746453   290.61228484
 H     23   2   1     1.867007340918   175.17088328    52.61384009
 H     23   2   1     1.819640442320    71.17004054   127.81329885
 O     14  13  10     3.366206457001   158.76779740    97.76015024
 H     26  14  13     1.798518988306   106.83500397   314.56105164
 H     26  14  13     1.860108798979    90.04901540   195.47931651
 O     20  12  10     5.197846229023   104.79432370   337.68582809
 H     29  20  12     1.918793337471     6.32313861   190.65771431
 H     29  20  12     1.827082765578    99.83814556    64.35156804
 O     29  20  12     5.330166772525   109.24109478   203.40433845
 H     32  29  20     1.753682142946     8.34943526   284.14732060
 H     32  29  20     1.787265374354   100.23920379   145.02100131
 O     12  10   7     5.533445972729   130.23557933   138.64086228
 H     35  12  10     1.826105245437    95.96797723   288.25511364
 H     35  12  10     1.801593975447   106.06893001   175.67969397
 O     23   2   1     5.067673327031    65.60503514   254.79692805
 H     38  23   2     1.793747317758     6.44640239   125.64370804
 H     38  23   2     1.788463809027    92.27391951   280.43319721
 O     24  23  25     3.517835722442   156.97031224   260.28613134
 H     41  24  23     1.827962086764    82.04533763    90.31201218
 H     41  24  23     1.863561262084   125.70940128   196.69313940
 O     28  26  14     4.333451474199   133.48355307   134.04105331
 H     44  28  26     1.794344470519    75.22211130    13.67030865
 H     44  28  26     1.923069101797    95.87336162   263.68994034
 O     27  26  14     4.200806365239   164.18556137    72.70780318
 H     47  27  26     1.800800933051   100.39435457    70.30261169
 H     47  27  26     1.865955047608   102.46560098   321.70908893
 O     26  14  13     5.306531339463   101.74719651    70.46965049
 H     50  26  14     1.834884179223    13.79084164   297.02368326
 H     50  26  14     1.763125622778   101.39205314    36.10618103
 O     30  29  31     5.603954094753   102.40215624   172.41553787
 H     53  30  29     1.788962919859    98.36270794    47.73220893
 H     53  30  29     1.870160668254    69.86602802   154.02817965
 O     18  17   3     5.246126168801   115.10187282   274.42770557
 H     56  18  17     1.766565476348    77.00663519   154.01671088
 H     56  18  17     1.797625264877    88.30745492    50.13445612
 O     19  17   3     4.229399602350   154.41823960   249.14754392
 H     59  19  17     1.853184577164   126.57046296    63.31295477
 H     59  19  17     1.849519675637    94.94714247   180.52801199
 O     39  38  40     5.220947729313   116.12594955   171.17127235
 H     62  39  38     1.784165692220    80.81882844    27.22240850
 H     62  39  38     1.839549146529    60.34683017   135.96515632
 O     49  47  27     6.396018115260    93.61461596   251.17872443
 H     65  49  47     1.883100477191   122.82320829   304.08940790
 H     65  49  47     1.838092616057    60.32250200    41.88350428
 O      8   7   4     5.648163491903   144.57141438   229.31939585
 H     68   8   7     1.839646207558   162.01522241    89.78057944
 H     68   8   7     1.855206811449    82.17886708   229.43116358
 O     31  29  20     4.075153988580   153.85127074   249.92625290
 H     71  31  29     1.820523358187   107.27116124   132.68745098
 H     71  31  29     1.812266082249   105.00402652   253.10248348
 O     16  15   1     3.334764322158   160.00574953   219.32953779
 H     74  16  15     1.877688029862    82.18908561   345.34347820
 H     74  16  15     1.895951974421    87.46527222   242.70465055
 O     40  38  23     3.346736460678   166.55807115   165.70946381
 H     77  40  38     1.904877687803   113.02302680   310.18184066
 H     77  40  38     1.821405846065    98.84602552   197.82819702
 O     21  20  12     3.838796198853   172.32563405    46.49187181
 H     80  21  20     1.839549146529   116.85862812   248.96906866
 H     80  21  20     1.851642344856   126.78795216   114.32602916
 O     25  23   2     3.510773471547   163.44924665   249.38280514
 H     83  25  23     1.816497710368    90.71869085   306.36607916
 H     83  25  23     1.852895506385    99.12858357    56.18430960
 O     81  80  21     3.886868534167   156.73337621   211.45780736
 H     86  81  80     1.857034554467   112.81015980   153.93865658
 H     86  81  80     1.792552415448   141.96814256   302.99540367
 O     58  56  18     4.449211598163   137.21828390    89.08182053
 H     89  58  56     1.848167616793   100.32231345    19.46090021
 H     89  58  56     1.767676936992   108.22262795   262.34457344
 O     24  23  25     5.671382653732   104.98158351    92.94023816
 H     92  24  23     1.798816797441    79.25122060   105.75463373
 H     92  24  23     1.773324481530    47.18648919   333.12223472
 O     72  71  31     3.430464566743   167.39584333   317.81578025
 H     95  72  71     1.918700280251   106.93542277    40.24207549
 H     95  72  71     1.827864405300   133.34365139   264.40316727
 O      6   4   1     5.137171053307   110.48695914   291.17247623
 H     98   6   4     1.848264225225    46.68736915    44.59482255
 H     98   6   4     1.726283182648    61.87877110   250.35474984
 O     96  95  72     3.508789423086   179.08525483   144.44269230
 H    101  96  95     1.843621310062   107.82132655   291.10969695
 H    101  96  95     1.868250196136    99.00119929    43.77518340
 O     64  62  39     5.073694724619   128.40482247   155.11022215
 H    104  64  62     1.822875709798    69.39376202   229.72080596
 H    104  64  62     1.747664663431   116.20567906   138.57728498
 O     67  65  49     4.257255628944   159.10654790   267.62894687
 H    107  67  65     1.804366878985   130.65024444   346.00488938
 H    107  67  65     1.829133857453    73.31702013    90.83848525
 Q     60  59  19     6.846835324859   102.75551916   177.10345888
 Q    110  60  59     3.079963749358    68.51333368   294.34412903
 Q    111 110  60     1.639820673276    22.50538707   139.07465338
 Q     88  86  81     6.441499579721   132.46007268   189.87673662
 Q    113  88  86     2.763203535714    92.28587306   332.94107307
 Q    113  88  86     1.510244724164   108.54443935   312.11100884
 Q    104  64  62    10.918578570843   131.25364149   338.07432536
 Q    116 104  64     2.848789568153    16.13531304     9.74681735
 Q    116 104  64     1.563912505050    40.63303933    21.93276677
 Q     55  53  30     8.542837177216   103.22746791   186.49028592
 Q    119  55  53     2.854800207771   137.11971852   291.78729961
 Q    119  55  53     1.551072660131   113.19100821   279.31856950
 Q    116 104  64     9.943210267736    83.97047843   126.80960719
 Q    122 116 104     2.854424913598   102.19137474   267.76529656
 Q    122 116 104     1.560140317219    98.79766904   293.91179076
 Q    120 119  55     6.707702632982    99.14769913    56.40907233
 Q    125 120 119     2.821393393725    26.04957294   329.25397550
 Q    126 125 120     1.561970394466    25.65599758   358.32176706
 Q     52  50  26     6.381401181441   107.42904724   221.52950441
 Q    128  52  50     2.868962774007    42.68240996    87.31561699
 Q    129 128  52     1.559338983034    24.48484680   206.96758256
 Q     69  68   8     4.312345100387   147.84191936   139.45116094
 Q    131  69  68     2.884913129640    89.65462091   215.32381807
 Q    131  69  68     1.574154346690    69.86046716   195.92842118
 Q     44  28  26     4.004703770788   142.38522805   111.19076927
 Q    134  44  28     2.966147754007   163.43634020   314.71939838
 Q    134  44  28     1.572452005599   145.45061054   355.16558069
 Q     63  62  39    11.757772133642   117.53750664   197.68600046
 Q    137  63  62     2.919550430676   143.13981202    19.38728536
 Q    137  63  62     1.570747819550   150.66865588    59.67495780
 Q    111 110  60     8.101152566957   111.00931495   224.45189586
 Q    140 111 110     3.043573927148   122.17009342    55.90803321
 Q    141 140 111     1.652835327199    23.95026786   130.96567263
 Q     50  26  14     6.257019920584    92.97402377   202.13636359
 Q    143  50  26     2.945185316396   123.69982675   346.93293655
 Q    144 143  50     1.602706134848    23.72493000    24.28882418
 Q     41  24  23     4.305300472927   110.88884834   315.37304427
 Q    146  41  24     2.912937901287   170.27575697   244.17571105
 Q    147 146  41     1.566194257803    24.75016514   339.74876503
 Q     48  47  27     4.366903189381   151.90819416   188.58829265
 Q    149  48  47     2.754401440907    63.73927530   204.04138078
 Q    150 149  48     1.517086452072    27.67252376    71.05529710
 Q     73  71  31    10.226771138055   138.00526628   337.88725612
 Q    152  73  71     2.807563261653    51.30654198   175.07335206
 Q    153 152  73     1.517086452072    24.46964485    21.60545381
 Q    137  63  62     6.517911714772    70.61522008   198.82026768
 Q    155 137  63     3.095576755406   116.05508321    58.21550906
 Q    156 155 137     1.658012584443    22.00989279   349.03387951
 Q     38  23   2    10.386052423494   152.95341698   129.89637414
 Q    158  38  23     2.962955594476   105.28684608   212.40759399
 Q    158  38  23     1.600030124408   128.06426603   225.60673873
 Q     89  58  56     4.053759880888   137.64299066   110.14880565
 Q    161  89  58     3.075438568959   165.31503063   358.74337789
 Q    162 161  89     1.614361525719    22.18282603   177.25036182
 Q    151 150 149     6.358163238035   103.02568244   146.28270580
 Q    164 151 150     2.844712653683    14.83893341    15.26525436
 Q    164 151 150     1.568927980770    40.24150152    10.31067290
 Q     37  35  12     5.330602236826   159.43497213   324.67591788
 Q    167  37  35     2.944215149091    51.90008695   217.30173408
 Q    167  37  35     1.576647788791    29.15593069   223.90976286
 Q     95  72  71     9.848102463930   106.45397071   144.73954528
 Q    170  95  72     2.837170651139    93.09835892   151.82538013
 Q    171 170  95     1.559338983034    24.84679767   359.74802972
 Q    152  73  71     6.072022658037   104.60500600    74.58599614
 Q    173 152  73     3.047853510834   125.98729314   232.67893674
 Q    174 173 152     1.646666192380    22.75707580   306.03485943
 Q    148 147 146     3.470619797228    89.64616701   203.04581461
 Q    176 148 147     3.021080530591   168.72115841    37.06725330
 Q    177 176 148     1.605043984098    21.48464047   189.59571875
 Q    107  67  65     3.362809999991    71.31557562   265.45455837
 Q    179 107  67     2.902683316102   151.23036241    77.65277314
 Q    180 179 107     1.550151458767    24.28703393   150.70588354
 Q     42  41  24     8.377136981921   143.95349265   143.76362672
 Q    182  42  41     3.076367353750   137.46971553   263.38792034
 Q    183 182  42     1.645038890676    21.17148587    13.96598425
 Q     43  41  24     6.034768733576   134.26489297   235.28286295
 Q    185  43  41     2.921995718118    69.71403201   349.65721376
 Q    185  43  41     1.559567977672    44.11999210   348.43478184
 Q    108 107  67     9.097691944365   159.71383899   332.30230645
 Q    188 108 107     2.861235081981    41.96498946    65.36395741
 Q    188 108 107     1.553832987381    45.98491937   100.38719395
 Q     32  29  20     9.663154821165   155.45535434   343.28518567
 Q    191  32  29     2.968374207978    47.51008372    18.89395818
 Q    192 191  32     1.595448223253    23.67167650   223.61031257
 Q    192 191  32     6.355607214992   120.84412665   250.78867620
 Q    194 192 191     2.969276348856   104.73808615   157.26175127
 Q    194 192 191     1.635459440358   124.34143616   139.97758551
 Q    104  64  62     3.661243800893   139.09473469   338.60676889
 Q    197 104  64     3.094884516549   132.98254321   170.53907384
 Q    198 197 104     1.669923516252    23.28204825   155.25753967
 Q    153 152  73     6.137538406286   172.41516625   261.10023206
 Q    200 153 154     2.811440016048   105.06005035   356.24693699
 Q    201 200 153     1.565852206856    26.55699455   304.07755820
 Q    119  55  53     4.304429454176    33.26646089    30.83895342
 Q    203 119  55     3.030934568001   112.71938079   110.75981505
 Q    203 119  55     1.627689473009    95.59843246   127.93852573
 Q    142 141 140     6.382855988958   115.92327311   185.54898163
 Q    206 142 141     2.869460620139    26.85973123    76.41798546
 Q    207 206 142     1.593656590770    26.15802795   246.14008385
 Q    155 137  63     6.300387740284    89.33083918   282.66225427
 Q    209 155 137     2.997525028641   123.70138387   124.72276428
 Q    209 155 137     1.573927474260   100.00425362   119.64509540
 Q    102 101  96     7.558668316227   124.78411544   133.46182607
 Q    212 102 101     2.964281059132    94.03593327   285.21514725
 Q    213 212 102     1.608044796022    24.83184589   108.95746130
 Q    201 200 153     4.903029107888   150.11235890   164.57906336
 Q    215 201 200     2.898805396185    56.40885169   234.72135971
 Q    216 215 201     1.593880654966    24.97986842    37.88372689
 Q     63  62  39     4.001670782399   164.78239136     6.16025569
 Q    218  63  62     3.087028294115    66.43279526   182.43013038
 Q    219 218  63     1.681856259190    24.07693178   308.10245630
 Q    111 110  60     4.372827907192   107.95452489   260.86174942
 Q    221 111 110     2.993352442213    77.81586294   170.98004263
 Q    221 111 110     1.594664631726    75.51258707   147.96352776
 Q     61  59  19     4.430067850252   174.06147972   339.43035595
 Q    224  61  59     2.811948046413    72.82463522   121.18938746
 Q    224  61  59     1.552108358132    52.32900317   104.27014940
 Q     83  25  23     3.113406247072   129.47732845   199.91151070
 Q    227  83  25     2.921873502349   129.21044800    89.27882848
 Q    228 227  83     1.595000503805    25.95629988   185.75677128
 Q    156 155 137     9.928600246520    92.80779381   168.53972132
 Q    230 156 155     3.021316931118   111.93271759   354.81379432
 Q    230 156 155     1.637859555564   121.22716785   331.00721347
 Q    136 134  44     4.288221239208    92.44035582   297.44776536
 Q    233 136 134     2.826578039612   155.20001702   303.60858780
 Q    234 233 136     1.539634000300    25.15268793   183.80241991
 Q    141 140 111     4.805815434447   160.33308008     1.73967339
 Q    236 141 140     2.941727634946    62.33516530   232.72856275
 Q    237 236 141     1.592087258443    23.34982373    69.31065166
 Q    143  50  26     8.207657330908    79.28893537   226.03930648
 Q    239 143  50     2.882126640815   123.56173552    23.28541830
 Q    240 239 143     1.568017269342    24.85423890   185.72940958
 Q    232 230 156     3.841957768819    92.79093790   344.77780617
 Q    242 232 230     2.993948882022   143.73469286   209.38919709
 Q    243 242 232     1.621754996999    22.75918384   185.15099825
 Q    196 194 192     7.211082017994    93.00452819   286.27113720
 Q    245 196 194     3.103641467159   160.58419651    73.78445713
 Q    246 245 196     1.627908852951    22.48214866   278.09198699
 Q    168 167  37     6.452411703470    99.53584857   216.50876505
 Q    248 168 167     2.934434988183   120.69804859   136.19782878
 Q    248 168 167     1.556703123536   103.07674455   117.93616273
 Q     90  89  58     3.845534643820   112.35913422    78.51889266
 Q    251  90  89     2.979421593537    94.96715904   122.10768159
 Q    251  90  89     1.590067269567    84.79960515   142.23696889
 Q    110  60  59     4.705493965468    80.57430380    93.62616724
 Q    254 110  60     3.119880044527   115.53826131   251.57543250
 Q    255 254 110     1.647533429408    20.66123870   116.87343486
 Q    225 224  61     5.018494997534   159.98832476   309.08701246
 Q    257 225 224     2.966930212007   118.06293081   263.56274639
 Q    258 257 225     1.622305397489    24.40687175     6.71551332
 Q    168 167  37     4.952020032475    93.12401894    94.05337026
 Q    260 168 167     2.903913318833    75.96465106   109.55669609
 Q    261 260 168     1.572679090878    26.17724169   123.87578555
 Q    163 162 161     3.677447841841   124.94345930   177.32829158
 Q    263 163 162     2.774038152127   143.77537417   217.72996101
 Q    264 263 163     1.536499586644    28.44239317   197.99320239
 Q    224  61  59     4.229315167186   122.79405934   182.80379483
 Q    266 224  61     2.892392374902    94.89161630   133.73907300
 Q    267 266 224     1.590067269567    24.74769069   321.97797049
 Q    261 260 168     4.411488657383   137.46559989   311.45534657
 Q    269 261 260     2.835722809886    80.92885096   145.73300016
 Q    269 261 260     1.571429715748    64.94493289   123.30947138
 Q     56  18  17     3.538029629335    72.74888136   302.17591485
 Q    272  56  18     2.661630791770   144.37933978   127.90425986
 Q    273 272  56     1.474713023095    29.32516216   182.42420744
 Q    209 155 137     3.873662019379    97.28400795   275.08723647
 Q    275 209 155     2.819240866196    71.44189406    14.39640640
 Q    276 275 209     1.530794813793    24.56853723    65.22870272
 Q    191  32  29     6.520541031558    52.57805180   146.56137719
 Q    278 191  32     3.003000182160   137.98315406    63.93939641
 Q    278 191  32     1.596678804403   116.24201988    81.47950978
 Q     92  24  23     3.748380276398    78.18094513   198.10074480
 Q    281  92  24     2.919122294775   164.64566070    32.00148355
 Q    281  92  24     1.597349630903   162.79072363   138.67942733
 Q     50  26  14     3.489449792921   156.41456156   165.12854020
 Q    284  50  26     2.997167605993   157.62110823    16.45383060
 Q    285 284  50     1.647208269029    24.95690458   188.58804691
 Q    151 150 149     4.289178807834   137.29848377   213.16277877
 Q    287 151 150     2.831500965908   134.26384162   117.09587191
 Q    288 287 151     1.557735077991    25.33896595   131.23057020
 Q     78  77  40     4.001983107924    78.97066701   177.56545722
 Q    290  78  77     2.979601374595   109.08313133   198.36408363
 Q    290  78  77     1.593992675253   121.71619657   219.87722227
 Q    170  95  72     5.032848404300    86.87634385    37.42264376
 Q    293 170  95     2.842891836480   105.42108948   233.85646898
 Q    293 170  95     1.556932505859    81.17592824   228.40756555
 Q    259 258 257     4.463515527112    97.11618909   226.10047565
 Q    296 259 258     2.974383312083   143.61644784    37.38643572
 Q    297 296 259     1.618558983230    23.70219013   219.07360483
 Q    170  95  72     4.486975537555    81.36648489   310.05832928
 Q    299 170  95     2.793345077461    62.08952966   143.57198884
 Q    299 170  95     1.561741752089    50.11583022   172.79670628
 Q     92  24  23     3.673124031692   169.75719274   283.69874473
 Q    302  92  94     2.802024839984   155.03886287   192.82640006
 Q    302  92  94     1.568927980770   163.96750517   272.24706864
 Q    156 155 137     4.724504303637   128.36661363   127.22342075
 Q    305 156 155     3.078862074553    59.66420858   174.41263242
 Q    305 156 155     1.626921410253    54.34653868   199.56096080
 Q    252 251  90     3.551227331137   161.35668501    25.95752545
 Q    308 252 251     2.773072496737    91.02227754   207.59267878
 Q    309 308 252     1.551993314707    27.33596769   303.00964890
 Q    149  48  47     4.376378887872   145.90152615   168.65445965
 Q    311 149  48     2.979841065801    91.96786490   319.50178822
 Q    312 311 149     1.589281024975    23.28986553   298.95288094
 Q    212 102 101     4.686711304839    95.08063436   130.44401912
 Q    314 212 102     2.966629291045    68.67153027   301.77074109
 Q    315 314 212     1.586244716688    22.57371895    33.27398319
 Q    131  69  68     4.473265568171   106.77452989    82.67944657
 Q    317 131  69     2.862670020023   160.34651886   327.39557987
 Q    318 317 131     1.583879119444    25.66698462    66.89625470
 Q    198 197 104     3.890954828723   127.08532042   336.93116662
 Q    320 198 197     3.001275396553    80.70824908   188.27202762
 Q    320 198 197     1.612480178315    60.23927179   179.22851979
 Q    171 170  95     6.774029026641   121.81105085   288.08919765
 Q    323 171 170     3.009474156898   161.09221758   210.62655290
 Q    324 323 171     1.622635548169    22.17656327   349.83963030
 Q    245 196 194     5.404418516359    83.63054317   147.53734226
 Q    326 245 196     2.997822848295   100.94883500    41.88172693
 Q    326 245 196     1.613476459027    82.70399931    55.64638509
 Q    181 180 179     3.972472230457    92.07711488   218.99130048
 Q    329 181 180     2.883675022579   122.13946097   350.53946737
 Q    330 329 181     1.561627418346    24.58641354   121.95970459
 Q    216 215 201     4.741179387236   155.05092291    21.47008870
 Q    332 216 215     2.971740803268   114.65069558   281.94732505
 Q    332 216 215     1.634585797433   115.81961494   254.10023040
 Q    108 107  67     5.194444328169   141.13855297   210.99813026
 Q    335 108 107     3.138368046253    54.96786757   148.37253447
 Q    335 108 107     1.682811467441    39.94270101   170.90468580
 Q    292 290  78     5.338635196745    95.65225232   121.90764587
 Q    338 292 290     3.050956844544   165.43952627   191.22988786
 Q    338 292 290     1.655318116864   142.74513378   205.49206260
 Q    283 281  92     3.976246039493    81.53231423   316.58723519
 Q    341 283 281     3.010126720320   148.64878220   160.24588201
 Q    341 283 281     1.580832435739   160.51609582   205.66767862
 Q    178 177 176     5.805182089769   129.51290957   173.93133250
 Q    344 178 177     2.813979250684    37.50115508   196.61490897
 Q    345 344 178     1.569838163866    26.34961168   165.39818735
 Q    159 158  38     4.269192059245   115.55096956     2.15700415
 Q    347 159 158     2.867219631808    67.06949295   256.91328132
 Q    348 347 159     1.540793276122    24.86823050   307.48286171
 Q    316 315 314     3.594753859005    96.78686181   140.97817084
 Q    350 316 315     2.960423514029   133.72467720   114.36401041
 Q    350 316 315     1.627031155702   157.62352324    96.01379888
 Q    128  52  50     4.655519730624   100.23135085   256.38524385
 Q    353 128  52     3.067299705504    67.69936007    38.65492267
 Q    354 353 128     1.649699527411    21.73945228    55.73323889
 Q    211 209 155     6.215734126681    95.17495533    73.91744631
 Q    356 211 209     2.811567032245    27.71280644   249.26978119
 Q    356 211 209     1.528109718821    54.24437662   249.61598981
 Q    267 266 224     4.072874966576    78.71760379    55.44458573
 Q    359 267 266     2.994247057374   153.44730527   177.60135406
 Q    359 267 266     1.595672035869   138.52743252   204.49078768
 Q    262 261 260     4.111446537059   106.47177295   126.28075852
 Q    362 262 261     2.924683172942   151.55712773    96.26284208
 Q    362 262 261     1.602260443478   174.89475196    41.80838850
 Q    323 171 170     5.228295428410    78.97398415   292.86285325
 Q    365 323 171     2.879957507791    57.43883145    72.29209008
 Q    366 365 323     1.585343953005    26.25821939   174.31531900
 Q    359 267 266     4.797411377411    85.42114029    89.45411906
 Q    368 359 267     2.870767055464    62.85601543   264.97173044
 Q    369 368 359     1.596119566949    26.69983841    64.41379474
 Q     88  86  81     4.283346814994   166.17437403    13.92440551
 Q    371  88  86     2.843017447519    71.27901614     4.17672351
 Q    371  88  86     1.524600314237    68.88739606    32.97327773
 Q     93  92  24     4.001849257112    88.55310621   251.26419688
 Q    374  93  92     3.090727827515   136.33482430   200.65064811
 Q    374  93  92     1.638404545948   138.57922981   231.84255389
 Q    323 171 170     3.921807791988    91.19308069   128.89550038
 Q    377 323 171     2.937536575204   145.60433746   219.13030987
 Q    378 377 323     1.583202585298    25.30169962   130.90435496
 Q    373 371  88     4.376705270189    82.05735476   145.94966620
 Q    380 373 371     2.991443035684   127.48003154   138.68145183
 Q    380 373 371     1.584893379185   152.02636032   134.92284096
 Q    312 311 149     4.664026329487   130.50278962   158.29449597
 Q    383 312 311     2.977563220313    89.29720663   201.72587136
 Q    384 383 312     1.590628634904    22.72627984    40.89844013
 Q    200 153 154     5.447723527832    71.63932398   133.46100193
 Q    386 200 153     2.864041896732    76.91579222   313.16848268
 Q    386 200 153     1.584893379185    70.53199069   340.50107570
 Q    172 171 170     3.663047789692    88.97188321   241.26475870
 Q    389 172 171     2.990428167584   168.91250000   227.35468539
 Q    389 172 171     1.620102673598   168.08019531    37.25573687
 Q    242 232 230     3.766295771943    86.26010885   313.82147640
 Q    392 242 232     2.777897416864   144.19241336     1.94758467
 Q    392 242 232     1.566536234063   156.62664439    55.75134802
 Q    347 159 158     3.985351324949   126.01508879   150.69066606
 Q    395 347 159     2.962654269807   117.74631499    46.87026284
 Q    396 395 347     1.609043823017    23.13022257   149.82710111
 Q    335 108 107     4.437638693858   170.59021950   286.37595467
 Q    398 335 337     2.980140652699    73.65644013   203.00636934
 Q    399 398 335     1.597908437857    23.14114478    20.65367381
 Q    276 275 209     4.487293875656   141.88229200   204.24268576
 Q    401 276 275     2.887573262183    85.14009700    79.59392767
 Q    402 401 276     1.556588419699    23.89287250    11.17373759
 Q    166 164 151     4.133319658892   118.08087443   153.20312956
 Q    404 166 164     2.758352913122   132.15961423   282.08100271
 Q    404 166 164     1.538589905240   158.26230816   288.30261379
 Q    299 170  95     4.615963128209    84.35898537   276.61705937
 Q    407 299 170     2.908275627208   128.29808351   199.65023929
 Q    408 407 299     1.606378370348    25.44841576   205.74759272
 Q    266 224  61     5.177332320302   154.41007734    36.56408184
 Q    410 266 224     3.077005730668    82.21857997   358.65034079
 Q    410 266 224     1.664890550542    97.75005483    15.16042867
 Q    183 182  42     5.458561521372    86.33609273   284.80419686
 Q    413 183 182     3.064679051958    55.41898251    80.46440479
 Q    413 183 182     1.642431854346    76.16824247    88.62432348
 Q    368 359 267     4.888513685295    89.28981401    80.69324070
 Q    416 368 359     3.027161961374    65.05353502    23.07408556
 Q    417 416 368     1.608377873968    21.12296304   177.20539598
 Q     55  53  30     5.039726353581   155.29884656   228.92454222
 Q    419  55  53     2.748561026050    56.19368893   277.14966093
 Q    419  55  53     1.522256216426    38.16826084   306.58014377
 Q    360 359 267     4.043484062122   148.82638494   230.30103840
 Q    422 360 359     3.034408284688    70.86233545   142.96901026
 Q    422 360 359     1.624395218523    62.74866583   120.41454714
 Q    395 347 159     4.629250504370    68.66267275   271.78471864
 Q    425 395 347     2.808071993392    67.26522481   266.05072344
 Q    425 395 347     1.547846056750    60.14015181   293.85948289
 Q    164 151 150     4.632103853778   141.24170219   203.59035360
 Q    428 164 151     2.850669254439    68.87254400   301.78593860
 Q    428 164 151     1.574040914563    49.74284519   324.78885923
 Q    346 345 344     4.011118999202   103.22176755   144.47691436
 Q    431 346 345     3.008287315287   145.29648951    29.76275396
 Q    431 346 345     1.620102673598   168.00326608    43.32496827
 Q    199 198 197     3.657926041970    95.11152014   222.14632544
 Q    434 199 198     2.775389505216   133.29969727    55.64507673
 Q    435 434 199     1.535220768622    27.88663603   176.40952721
 Q     74  16  15     3.943872476330   165.71317786   230.39029651
 Q    437  74  75     2.767400531434   128.18457584   182.33349925
 Q    437  74  75     1.526473000727   151.17844059   208.30070326
 Q    380 373 371     4.305963988002   107.98965695    10.00994363
 Q    440 380 373     2.907047470216    94.53570478    44.30622141
 Q    441 440 380     1.606489519171    26.83878417   146.40294597
 Q    423 422 360     5.034586505215   127.98987827   203.83933815
 Q    443 423 422     2.965846753656    83.55709809   277.40410189
 Q    443 423 422     1.605822510831   105.24514450   267.87047496
 Q    256 255 254     4.343657915605    80.28689955   104.55743495
 Q    446 256 255     3.009058815583   118.10118670    96.67118766
 Q    447 446 256     1.633274456831    23.71713470   112.71912632
 Q    278 191  32     4.779961306183    98.49026093   297.12886651
 Q    449 278 191     3.093326412723   131.59844609   185.83967020
 Q    449 278 191     1.614472124940   119.68192685   164.36936507
 Q    334 332 216     4.098135922873   126.10228739   225.74697059
 Q    452 334 332     2.845465754469   155.30920482   169.85961174
 Q    453 452 334     1.555555704553    24.64264000   134.88783912
 Q    303 302  92     4.996816115960   110.14203723    24.82601556
 Q    455 303 302     3.065203361913    97.16966645    28.39784711
 Q    455 303 302     1.658873889740   116.77045887    41.64732359
 Q    158  38  23     3.998635493471    48.02729412    34.58659698
 Q    458 158  38     2.928221958508    72.92388301   356.25050520
 Q    459 458 158     1.577779868917    23.42801155    54.61669838
 Q    448 447 446     4.104970616297   120.92294559   160.64806822
 Q    461 448 447     3.125197977001   120.50920960   113.36735559
 Q    461 448 447     1.626592129479   139.79847670   106.25471469
 Q    355 354 353     3.757895154700    84.41010501   107.71022137
 Q    464 355 354     2.891404493774   133.86610343   355.87197111
 Q    465 464 355     1.578571841939    25.06148638   137.15707162
 Q     32  29  20     3.482688875158   121.47696990     4.15037510
 Q    467  32  29     2.878965359796   142.60363939   349.67227543
 Q    467  32  29     1.565053797259   166.85022301     4.27661414
 Q    458 158  38     4.622920588598   141.04675164   198.32147708
 Q    470 458 158     3.070615989194    80.94508236   167.24860478
 Q    470 458 158     1.662099809471    59.89033279   158.27067078
 Q    144 143  50     4.502944179316   111.30297260   157.80713559
 Q    473 144 143     2.798900674563    67.66152598    56.36083646
 Q    474 473 144     1.541140888823    27.11986007    78.39710589
 Q    396 395 347     4.119169525720   114.10332165   337.74608401
 Q    476 396 395     3.010482604385    73.16684178   223.89502052
 Q    476 396 395     1.621644894484    52.98162079   208.04593679
 Q    375 374  93     5.519197439188   110.01443770   105.81597117
 Q    479 375 374     2.911956990235    96.52211802    49.42966958
 Q    479 375 374     1.583991847042   121.15656796    39.46128822
 Q    143  50  26     4.765782908438    76.39658407   259.66740553
 Q    482 143  50     3.050020321816    74.50690184   217.80760511
 Q    483 482 143     1.609820415385    23.58333388    90.75727675
 Q    439 437  74     4.227626109762   151.99353022   131.78160396
 Q    485 439 437     2.897758084224   163.13014753    28.42097620
 Q    485 439 437     1.590291839481   156.71252384   106.77437188
 Q    448 447 446     3.695513949207   105.44778743   244.29244947
 Q    488 448 447     2.840692744193   135.82812758    32.02526151
 Q    489 488 448     1.566308258186    27.24788419   162.42745594
 Q    258 257 225     4.898839371411   139.14768971   190.11199819
 Q    491 258 257     2.697811574900    79.10509051   337.04078562
 Q    491 258 257     1.471804316076    51.05930619   328.45007614
 Q    435 434 199     3.978894551162   149.47960382    48.44209744
 Q    494 435 434     2.892515836320    80.22814527   207.78325287
 Q    494 435 434     1.566194257803    73.36036584   184.36186852
 Q    202 201 200     4.390472755229    97.33545865   272.87351869
 Q    497 202 201     2.877042099420   133.61738030    33.52809247
 Q    497 202 201     1.574948142831   126.50094402    66.52226962
 Q    172 171 170     4.021299915585   135.28051761   130.55117334
 Q    500 172 171     2.973842989941   134.96019055    88.22771041
 Q    501 500 172     1.610596633299    24.34275252   177.35692829
 Q    157 156 155     4.008135413280   120.97646972   195.62911410
 Q    503 157 156     2.956681717784   123.78964417   132.13726222
 Q    504 503 157     1.619000187813    24.72234372   157.75050350
 Q    180 179 107     4.884494276570   163.08902132   328.17243542
 Q    506 180 179     2.778411580474    64.12815348   258.19206285
 Q    506 180 179     1.559911406599    37.04474238   259.08574208
 Q    496 494 435     6.517473392181   132.39065305   260.54209139
 Q    509 496 494     2.889427718261    26.71047831   294.56881908
 Q    510 509 496     1.574040914563    25.82461391   188.78887583
 Q    154 153 152     3.837633202141   132.00449068   229.29141121
 Q    512 154 153     2.939906169187   154.58892884    41.77012778
 Q    513 512 154     1.594328688891    24.49615120   212.26187131
 Q    441 440 380     4.171845972007    71.37548930   261.19569631
 Q    515 441 440     2.942455905539   100.68938594   159.84368673
 Q    515 441 440     1.588943943909    86.19757706   139.66530435
 Q    454 453 452     4.318840814750   123.83843101   225.88872340
 Q    518 454 453     2.817973905469   118.14129267   317.70206158
 Q    519 518 454     1.558651797257    25.65505309   225.11780585
 Q    472 470 458     3.867757465271    97.48163530   281.18911941
 Q    521 472 470     3.049610502685   138.90780122    87.34246280
 Q    521 472 470     1.618338335832   159.80144775    75.43500605
 Q    288 287 151     3.879281432390    80.35582177    45.89696718
 Q    524 288 287     3.052536575112   129.48130678   250.56137755
 Q    524 288 287     1.655425979772   147.80518564   272.03762120
 Q    182  42  41     3.822902424149    14.78453914   212.35522202
 Q    527 182 184     2.901945064218   122.77876088     9.03850054
 Q    527 182 184     1.585681799350   140.63614876    30.64666320
 Q    262 261 260     3.553790650588    99.49215618   229.93163974
 Q    530 262 261     2.870580458248   120.31204829    56.93888643
 Q    530 262 261     1.569610667573   143.06813065    43.46638091
 Q    345 344 178     5.823730025765   106.78061752   123.76591959
 Q    533 345 344     2.628621958362    41.31229610     4.63052194
 Q    534 533 345     1.512253264876    30.65432670   202.65572507
 Q    265 264 263     3.440599207765   114.56818513   101.43449369
 Q    536 265 264     2.864291258266   125.69315565   232.23803766
 Q    537 536 265     1.581397079268    27.37208754   186.08107047
 Q    110  60  59     4.860418230612   123.29409984   207.83760451
 Q    539 110  60     2.956742106908   126.32768478    32.09753684
 Q    539 110  60     1.605043984098   126.80001414    63.34789764
 Q    339 338 340     3.863646636649   132.85715348   234.57093532
 Q    542 339 338     3.102893483887    76.11360337   182.09398066
 Q    543 542 339     1.649374794060    21.59994113    57.24867731
 Q    364 362 363     3.607447098334   111.79274968   174.19238838
 Q    545 364 362     3.032348085423   158.10567560   245.46373773
 Q    546 545 364     1.629334102581    25.08925058   200.46823279
 Q    124 122 116     4.110664752853    97.51255852   120.63847897
 Q    548 124 122     3.058205171591   156.38857469   182.74508165
 Q    548 124 122     1.620873967464   161.75564660   243.26691410
 Q    111 110  60     4.156065883412   105.82670739   109.48532632
 Q    551 111 110     2.898250984055   130.07889143   140.70466986
 Q    552 551 111     1.575401561048    23.32395517   104.49252087
 Q    511 510 509     3.652308267742   100.77260901   214.10018076
 Q    554 511 510     3.088820808939   128.71627740   326.09846888
 Q    555 554 511     1.634585797433    20.12786447   154.83818414
 Q    331 330 329     4.038358454650   108.18717062   245.84103405
 Q    557 331 330     2.804126908314   142.81057765    83.21410207
 Q    557 331 330     1.550381810423   162.46615422   127.42102227
 Q    542 339 338     4.253269374727   112.58207646    35.71325736
 Q    560 542 339     2.963015855732    80.56029226   326.97672225
 Q    561 560 542     1.605600113141    23.30718564   280.34607883
 Q    474 473 144     4.384979092171   110.57119030    77.96995370
 Q    563 474 473     2.840944155181   132.15426441   272.86620492
 Q    563 474 473     1.565738173269   149.30280536   239.84659238
 Q    418 417 416     3.633536004835    90.41313176    74.51282835
 Q    566 418 417     2.927185171461   165.70707639   222.38918874
 Q    567 566 418     1.597461407932    25.42608412   169.01441706
 Q    248 168 167     4.465555205298   118.66563430   343.93421365
 Q    569 248 168     3.075844946814    73.35243905   104.77721467
 Q    570 569 248     1.618338335832    21.77004275   256.05543856
 Q     38  23   2     3.413297395444   141.74221216    63.16172279
 Q    572  38  23     2.881507055142   172.76917437   300.61082630
 Q    573 572  38     1.591975104080    25.53470299   137.94106119
 Q    340 338 292     3.962751647624   104.62188876    11.60915315
 Q    575 340 338     2.677149076252   140.51719160   110.73513469
 Q    575 340 338     1.493003243927   160.93654630    64.13315090
 Q    133 131  69     3.724103194266   110.88780576   283.25755929
 Q    578 133 131     2.763978845364   128.01007168   351.66439098
 Q    578 133 131     1.514023293883   156.20574301   348.17307554
 Q    250 248 168     3.756041645237    91.04635608   304.52370602
 Q    581 250 248     3.143200287138   140.82530279   118.22736167
 Q    582 581 250     1.655318116864    22.49802744   151.94409914
 Q    257 225 224     3.878775097932    90.81990154   106.88989076
 Q    584 257 225     2.857113432518    83.99226995   311.81387486
 Q    585 584 257     1.549690652735    24.33568026   312.61096378
 Q    235 234 233     3.884984637803   107.93539263   244.17172313
 Q    587 235 234     2.838995137682   159.38538974    17.70279537
 Q    587 235 234     1.577100718357   173.06904725   217.12539890
 Q     86  81  80     3.884708869021    74.09954754    46.20355513
 Q    590  86  81     2.931147377670   161.15686959   115.87057090
 Q    590  86  81     1.602928934061   144.04511205   156.36008047
 Q    399 398 335     4.048559077812    89.45054163   101.82815103
 Q    593 399 398     2.984092380934   119.48601408   234.32457949
 Q    594 593 399     1.594664631726    22.93606910   226.39007678
 Q    328 326 245     3.626797528101   122.17927031     6.03343883
 Q    596 328 326     2.890848662286   115.49641796   257.35298113
 Q    596 328 326     1.562656120874   142.18758277   257.54097011
 Q    376 374  93     3.736930443535    96.67199189    20.25796735
 Q    599 376 374     2.930294432103   152.90628265   220.31293586
 Q    600 599 376     1.620984122343    25.59496602   151.08329206
 Q    121 119  55     3.783843330281    96.55794879   339.80654210
 Q    602 121 119     2.894367125633   148.75125047    92.41965482
 Q    602 121 119     1.584668044233   172.51986107    72.78894808
 Q    208 207 206     4.149745651700   106.33327473   254.26366486
 Q    605 208 207     3.074219113081   135.59832079   200.19426698
 Q    605 208 207     1.654994485960   157.23768260   181.93372294
 Q    186 185  43     4.457631232764   128.05031173   173.52334947
 Q    608 186 185     2.773458799239    74.82574273   187.71725337
 Q    609 608 186     1.546345702318    26.79628294    36.87970874
 Q    429 428 164     4.154347044701   172.35397491   211.59516702
 Q    611 429 430     2.792258210036   100.15823974   170.37120694
 Q    612 611 429     1.548538037735    27.57275157   324.96579549
 Q    440 380 373     4.492066240032    84.42187192   253.10031673
 Q    614 440 380     2.808580632982    93.68881459    88.19881435
 Q    614 440 380     1.540561490746    70.56204381    98.43741325
 Q    157 156 155     4.538923913318   102.75296868   104.47359364
 Q    617 157 156     2.819684167958   150.22629892   300.39895756
 Q    618 617 157     1.548538037735    25.19383529   224.09586115
 Q    319 318 317     4.317889824205    95.65462645   249.21654177
 Q    620 319 318     3.010838446383   143.14580215   255.84504075
 Q    620 319 318     1.582300089808   139.10885083   295.96649202
 Q    532 530 262     3.601800164898    77.80564660   264.96360660
 Q    623 532 530     3.017946475429   153.00192108   125.09006297
 Q    623 532 530     1.609043823017   171.92460523   180.29470514
 Q    279 278 191     3.905520367602   145.61602963   252.83841880
 Q    626 279 278     2.799538542498    79.08590037   277.99825656
 Q    626 279 278     1.533125856431    57.36610369   261.57164726
 Q    329 181 180     3.666507012141   144.65545082   208.04835703
 Q    629 329 181     2.919244625726   144.65432921    76.78697118
 Q    629 329 181     1.598802122736   144.35018212    34.40607812
 Q    317 131  69     4.594677805908    90.21602369   233.37400033
 Q    632 317 131     2.824935157730    76.10083325   307.90692468
 Q    633 632 317     1.561398725745    25.87888342    43.41539672
 Q    539 110  60     4.144062127627    61.68960970   262.68504189
 Q    635 539 110     3.071662492827    86.60642833    63.07852765
 Q    636 635 539     1.623625597407    22.68786330   284.59462693
 Q    121 119  55     3.826963706237   100.53801383   261.55619738
 Q    638 121 119     3.014749936281   119.55882061   145.23882524
 Q    638 121 119     1.590404112547   135.12506736   122.99966742
 Q    508 506 180     3.924265550080    83.37391769    68.12115671
 Q    641 508 506     2.769270985202   163.15542031    10.46108888
 Q    642 641 508     1.530211498292    26.48542943   267.12507692
 Q    147 146 148     3.938163873216    94.93415946   106.49789727
 Q    644 147 146     3.063805002642   136.91136585   186.83975577
 Q    644 147 146     1.639385072080   117.33575806   198.26668803
 Q    230 156 155     4.580276710008    52.79700219   134.39545856
 Q    647 230 156     3.011490714176    60.10752845   306.22858308
 Q    647 230 156     1.642757960147    39.28250883   291.30787450

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
Atom 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
Atom 637Q    basis set group =>   4
Atom 638Q    basis set group =>   4
Atom 639Q    basis set group =>   4
Atom 640Q    basis set group =>   4
Atom 641Q    basis set group =>   4
Atom 642Q    basis set group =>   4
Atom 643Q    basis set group =>   4
Atom 644Q    basis set group =>   4
Atom 645Q    basis set group =>   4
Atom 646Q    basis set group =>   4
Atom 647Q    basis set group =>   4
Atom 648Q    basis set group =>   4

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
Atom 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
Atom 637Q    basis set group =>   4
Atom 638Q    basis set group =>   4
Atom 639Q    basis set group =>   4
Atom 640Q    basis set group =>   4
Atom 641Q    basis set group =>   4
Atom 642Q    basis set group =>   4
Atom 643Q    basis set group =>   4
Atom 644Q    basis set group =>   4
Atom 645Q    basis set group =>   4
Atom 646Q    basis set group =>   4
Atom 647Q    basis set group =>   4
Atom 648Q    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 final094.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    649
Number of basis functions                   ...   2932
Number of shells                            ...   1172
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            ...   2605
   # of shells in Aux-J                     ...    915
   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 = 1172
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 950
Organizing shell pair data                  ... done (  3.0 sec)
Shell pair information
Total number of shell pairs                 ...    687378
Shell pairs after pre-screening             ...    285019
Total number of primitive shell pairs       ...    967072
Primitive shell pairs kept                  ...    338783
          la=0 lb=0:  75312 shell pairs
          la=1 lb=0:  81895 shell pairs
          la=1 lb=1:  22236 shell pairs
          la=2 lb=0:  42482 shell pairs
          la=2 lb=1:  24136 shell pairs
          la=2 lb=2:   6403 shell pairs
          la=3 lb=0:  16693 shell pairs
          la=3 lb=1:   9717 shell pairs
          la=3 lb=2:   5088 shell pairs
          la=3 lb=3:   1057 shell pairs

Calculating one electron integrals          ... done (  1.5 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5984.990245905243 Eh

SHARK setup successfully completed in   9.7 seconds

Maximum memory used throughout the entire GTOINT-calculation: 396.1 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       .... 2605
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final094.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  360
 Basis Dimension        Dim             .... 2710
 Nuclear Repulsion      ENuc            ....   5984.9902459052 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                        ... 9.013e-07
Time for diagonalization                   ...    1.121 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.381 sec
Total time needed                          ...    2.549 sec

Time for model grid setup =    2.284 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 (   2.8 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.9 sec)
  promolecular density results
     # of electrons  =    359.966407766
     EX              =   -312.271774170
     EC              =    -12.304312876
     EX+EC           =   -324.576087046
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.3 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.5 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                  ...   462388
Total number of batches                      ...     7400
Average number of points per batch           ...       62
Average number of grid points per atom       ...      712
Time for grid setup =    7.829 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                  ...    58645
Total number of batches                      ...     1143
Average number of points per batch           ...       51
Average number of grid points per atom       ...       90
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                  ...   127530
Total number of batches                      ...     2183
Average number of points per batch           ...       58
Average number of grid points per atom       ...      197
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                  ...   272355
Total number of batches                      ...     4434
Average number of points per batch           ...       61
Average number of grid points per atom       ...      420
UseSFitting                                  ... on

Time for X-Grid setup             =   14.767 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  -2849.2722271653   0.000000000000 4.66418226  0.00330576  0.3998809 0.7000
  1  -2850.8946587703  -1.622431605043 3.45793806  0.00242362  0.1577582 0.7000
                               ***Turning on DIIS***
  2  -2851.4113423166  -0.516683546334 1.78037175  0.00144690  0.0335627 0.0000
  3  -2852.3419394574  -0.930597140783 3.19332810  0.00221826  0.0953793 0.0000
  4  -2852.5179628337  -0.176023376252 0.81363871  0.00056341  0.0169129 0.0000
  5  -2852.5239906932  -0.006027859473 0.24089947  0.00015892  0.0046932 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  -2852.52438974  -0.0003990500  0.000194  0.000194  0.064451  0.000052
               *** Restarting incremental Fock matrix formation ***
  7  -2852.52450458  -0.0001148384  0.000097  0.000285  0.069798  0.000079
  8  -2852.52450616  -0.0000015756  0.000110  0.000080  0.029839  0.000025
  9  -2852.52451364  -0.0000074787  0.000023  0.000047  0.029689  0.000029
 10  -2852.52451374  -0.0000001019  0.000021  0.000018  0.024135  0.000016
 11  -2852.52451403  -0.0000002909  0.000004  0.000011  0.024362  0.000020
 12  -2852.52451405  -0.0000000205  0.000003  0.000004  0.046259  0.000037
                 **** Energy Check signals convergence ****
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  13 CYCLES          *
               *****************************************************

Old exchange energy                            =    -63.466727580 Eh
New exchange energy                            =    -63.466591904 Eh
Exchange energy change after final integration =      0.000135675 Eh
Total energy after final integration           =  -2852.524378376 Eh
Final COS-X integration done in                =   100.914 sec

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

Total Energy       :        -2852.52437838 Eh          -77621.13452 eV

Components:
Nuclear Repulsion  :         5984.99024591 Eh          162859.86423 eV
Electronic Energy  :        -8837.51462428 Eh         -240480.99874 eV
One Electron Energy:       -15968.54043620 Eh         -434526.07615 eV
Two Electron Energy:         7131.02581192 Eh          194045.07740 eV
Max COSX asymmetry :            0.00002457 Eh               0.00067 eV

Virial components:
Potential Energy   :        -5515.80826163 Eh         -150092.77337 eV
Kinetic Energy     :         2663.28388325 Eh           72471.63885 eV
Virial Ratio       :            2.07105532


DFT components:
N(Alpha)           :      180.000390057106 electrons
N(Beta)            :      180.000390057106 electrons
N(Total)           :      360.000780114213 electrons
E(X)               :     -252.793836219415 Eh       
E(C)               :      -14.594352361175 Eh       
E(XC)              :     -267.388188580590 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -1.9227e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.3291e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0907e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.6157e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.9101e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final094.orca.gbw) ****
             **** DENSITY final094.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final094.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final094.orca.gbw) ****
             **** DENSITY final094.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.200909      -522.4833 
   1   2.0000     -19.197598      -522.3932 
   2   2.0000     -19.191027      -522.2144 
   3   2.0000     -19.188307      -522.1404 
   4   2.0000     -19.188080      -522.1342 
   5   2.0000     -19.183721      -522.0156 
   6   2.0000     -19.182324      -521.9776 
   7   2.0000     -19.181271      -521.9489 
   8   2.0000     -19.180899      -521.9388 
   9   2.0000     -19.178165      -521.8644 
  10   2.0000     -19.176463      -521.8181 
  11   2.0000     -19.175634      -521.7955 
  12   2.0000     -19.169833      -521.6377 
  13   2.0000     -19.168095      -521.5904 
  14   2.0000     -19.168049      -521.5891 
  15   2.0000     -19.166009      -521.5336 
  16   2.0000     -19.159831      -521.3655 
  17   2.0000     -19.159802      -521.3647 
  18   2.0000     -19.159381      -521.3533 
  19   2.0000     -19.159225      -521.3490 
  20   2.0000     -19.156422      -521.2727 
  21   2.0000     -19.146973      -521.0156 
  22   2.0000     -19.146581      -521.0050 
  23   2.0000     -19.145845      -520.9849 
  24   2.0000     -19.145112      -520.9650 
  25   2.0000     -19.141559      -520.8683 
  26   2.0000     -19.138171      -520.7761 
  27   2.0000     -19.130472      -520.5666 
  28   2.0000     -19.128337      -520.5085 
  29   2.0000     -19.122506      -520.3498 
  30   2.0000     -19.122049      -520.3374 
  31   2.0000     -19.117282      -520.2077 
  32   2.0000     -19.114027      -520.1191 
  33   2.0000     -10.245962      -278.8068 
  34   2.0000     -10.234040      -278.4824 
  35   2.0000     -10.187412      -277.2136 
  36   2.0000     -10.178470      -276.9702 
  37   2.0000      -1.081709       -29.4348 
  38   2.0000      -1.074870       -29.2487 
  39   2.0000      -1.074688       -29.2437 
  40   2.0000      -1.071757       -29.1640 
  41   2.0000      -1.071119       -29.1466 
  42   2.0000      -1.065743       -29.0003 
  43   2.0000      -1.065072       -28.9821 
  44   2.0000      -1.059720       -28.8365 
  45   2.0000      -1.059597       -28.8331 
  46   2.0000      -1.057413       -28.7737 
  47   2.0000      -1.056323       -28.7440 
  48   2.0000      -1.053924       -28.6787 
  49   2.0000      -1.052843       -28.6493 
  50   2.0000      -1.047543       -28.5051 
  51   2.0000      -1.047035       -28.4913 
  52   2.0000      -1.044602       -28.4251 
  53   2.0000      -1.044344       -28.4181 
  54   2.0000      -1.038219       -28.2514 
  55   2.0000      -1.035844       -28.1868 
  56   2.0000      -1.035607       -28.1803 
  57   2.0000      -1.030587       -28.0437 
  58   2.0000      -1.030387       -28.0382 
  59   2.0000      -1.030031       -28.0286 
  60   2.0000      -1.026305       -27.9272 
  61   2.0000      -1.022800       -27.8318 
  62   2.0000      -1.020545       -27.7705 
  63   2.0000      -1.017887       -27.6981 
  64   2.0000      -1.016483       -27.6599 
  65   2.0000      -1.013758       -27.5858 
  66   2.0000      -1.012580       -27.5537 
  67   2.0000      -1.007137       -27.4056 
  68   2.0000      -1.007032       -27.4027 
  69   2.0000      -0.993025       -27.0216 
  70   2.0000      -0.808197       -21.9922 
  71   2.0000      -0.732562       -19.9340 
  72   2.0000      -0.645535       -17.5659 
  73   2.0000      -0.623124       -16.9561 
  74   2.0000      -0.602957       -16.4073 
  75   2.0000      -0.600459       -16.3393 
  76   2.0000      -0.596283       -16.2257 
  77   2.0000      -0.593395       -16.1471 
  78   2.0000      -0.591767       -16.1028 
  79   2.0000      -0.590882       -16.0787 
  80   2.0000      -0.586520       -15.9600 
  81   2.0000      -0.584699       -15.9105 
  82   2.0000      -0.584396       -15.9022 
  83   2.0000      -0.583889       -15.8884 
  84   2.0000      -0.582529       -15.8514 
  85   2.0000      -0.582126       -15.8405 
  86   2.0000      -0.577740       -15.7211 
  87   2.0000      -0.570795       -15.5321 
  88   2.0000      -0.568525       -15.4703 
  89   2.0000      -0.567301       -15.4370 
  90   2.0000      -0.563121       -15.3233 
  91   2.0000      -0.560579       -15.2541 
  92   2.0000      -0.558891       -15.2082 
  93   2.0000      -0.557869       -15.1804 
  94   2.0000      -0.554278       -15.0827 
  95   2.0000      -0.552300       -15.0289 
  96   2.0000      -0.547457       -14.8971 
  97   2.0000      -0.545740       -14.8503 
  98   2.0000      -0.544112       -14.8060 
  99   2.0000      -0.539514       -14.6809 
 100   2.0000      -0.538374       -14.6499 
 101   2.0000      -0.534257       -14.5379 
 102   2.0000      -0.531743       -14.4695 
 103   2.0000      -0.531019       -14.4498 
 104   2.0000      -0.521472       -14.1900 
 105   2.0000      -0.518774       -14.1166 
 106   2.0000      -0.515739       -14.0340 
 107   2.0000      -0.493411       -13.4264 
 108   2.0000      -0.477459       -12.9923 
 109   2.0000      -0.474183       -12.9032 
 110   2.0000      -0.468257       -12.7419 
 111   2.0000      -0.467246       -12.7144 
 112   2.0000      -0.465666       -12.6714 
 113   2.0000      -0.462147       -12.5757 
 114   2.0000      -0.457350       -12.4451 
 115   2.0000      -0.453541       -12.3415 
 116   2.0000      -0.452791       -12.3211 
 117   2.0000      -0.452716       -12.3190 
 118   2.0000      -0.446897       -12.1607 
 119   2.0000      -0.443665       -12.0727 
 120   2.0000      -0.441981       -12.0269 
 121   2.0000      -0.438577       -11.9343 
 122   2.0000      -0.434036       -11.8107 
 123   2.0000      -0.432896       -11.7797 
 124   2.0000      -0.431284       -11.7358 
 125   2.0000      -0.430532       -11.7154 
 126   2.0000      -0.429676       -11.6921 
 127   2.0000      -0.427639       -11.6367 
 128   2.0000      -0.423203       -11.5159 
 129   2.0000      -0.421592       -11.4721 
 130   2.0000      -0.420366       -11.4387 
 131   2.0000      -0.419170       -11.4062 
 132   2.0000      -0.415694       -11.3116 
 133   2.0000      -0.411866       -11.2075 
 134   2.0000      -0.411263       -11.1910 
 135   2.0000      -0.407370       -11.0851 
 136   2.0000      -0.403085       -10.9685 
 137   2.0000      -0.401317       -10.9204 
 138   2.0000      -0.400629       -10.9017 
 139   2.0000      -0.394952       -10.7472 
 140   2.0000      -0.390565       -10.6278 
 141   2.0000      -0.389722       -10.6049 
 142   2.0000      -0.385975       -10.5029 
 143   2.0000      -0.385293       -10.4844 
 144   2.0000      -0.383645       -10.4395 
 145   2.0000      -0.382597       -10.4110 
 146   2.0000      -0.381004       -10.3676 
 147   2.0000      -0.378813       -10.3080 
 148   2.0000      -0.377332       -10.2677 
 149   2.0000      -0.376172       -10.2362 
 150   2.0000      -0.374519       -10.1912 
 151   2.0000      -0.372916       -10.1476 
 152   2.0000      -0.371194       -10.1007 
 153   2.0000      -0.370810       -10.0903 
 154   2.0000      -0.370324       -10.0770 
 155   2.0000      -0.370132       -10.0718 
 156   2.0000      -0.366236        -9.9658 
 157   2.0000      -0.364436        -9.9168 
 158   2.0000      -0.362242        -9.8571 
 159   2.0000      -0.357872        -9.7382 
 160   2.0000      -0.353531        -9.6201 
 161   2.0000      -0.351185        -9.5562 
 162   2.0000      -0.349679        -9.5152 
 163   2.0000      -0.348025        -9.4702 
 164   2.0000      -0.347436        -9.4542 
 165   2.0000      -0.345811        -9.4100 
 166   2.0000      -0.341026        -9.2798 
 167   2.0000      -0.339597        -9.2409 
 168   2.0000      -0.337810        -9.1923 
 169   2.0000      -0.333771        -9.0824 
 170   2.0000      -0.332625        -9.0512 
 171   2.0000      -0.330719        -8.9993 
 172   2.0000      -0.325125        -8.8471 
 173   2.0000      -0.323403        -8.8002 
 174   2.0000      -0.321577        -8.7506 
 175   2.0000      -0.316470        -8.6116 
 176   2.0000      -0.312412        -8.5012 
 177   2.0000      -0.311882        -8.4867 
 178   2.0000      -0.302708        -8.2371 
 179   2.0000      -0.294553        -8.0152 
 180   0.0000      -0.064866        -1.7651 
 181   0.0000      -0.046786        -1.2731 
 182   0.0000      -0.041657        -1.1335 
 183   0.0000      -0.038025        -1.0347 
 184   0.0000      -0.022163        -0.6031 
 185   0.0000      -0.015186        -0.4132 
 186   0.0000      -0.007766        -0.2113 
 187   0.0000      -0.004180        -0.1138 
 188   0.0000      -0.002798        -0.0761 
 189   0.0000       0.004762         0.1296 
 190   0.0000       0.012516         0.3406 
 191   0.0000       0.014338         0.3902 
 192   0.0000       0.018754         0.5103 
 193   0.0000       0.021517         0.5855 
 194   0.0000       0.024978         0.6797 
 195   0.0000       0.027781         0.7560 
 196   0.0000       0.031131         0.8471 
 197   0.0000       0.033791         0.9195 
 198   0.0000       0.037572         1.0224 
 199   0.0000       0.040383         1.0989 
 200   0.0000       0.041630         1.1328 
 201   0.0000       0.043542         1.1848 
 202   0.0000       0.048201         1.3116 
 203   0.0000       0.052808         1.4370 
 204   0.0000       0.053915         1.4671 
 205   0.0000       0.055354         1.5063 
 206   0.0000       0.058376         1.5885 
 207   0.0000       0.059465         1.6181 
 208   0.0000       0.062996         1.7142 
 209   0.0000       0.064740         1.7617 
 210   0.0000       0.068797         1.8721 
 211   0.0000       0.070159         1.9091 
 212   0.0000       0.073408         1.9975 
 213   0.0000       0.073963         2.0126 
 214   0.0000       0.076847         2.0911 
 215   0.0000       0.078394         2.1332 
 216   0.0000       0.081397         2.2149 
 217   0.0000       0.084297         2.2938 
 218   0.0000       0.086310         2.3486 
 219   0.0000       0.087376         2.3776 
 220   0.0000       0.089407         2.4329 
 221   0.0000       0.089646         2.4394 
 222   0.0000       0.090974         2.4755 
 223   0.0000       0.093619         2.5475 
 224   0.0000       0.096145         2.6163 
 225   0.0000       0.097077         2.6416 
 226   0.0000       0.098038         2.6678 
 227   0.0000       0.099358         2.7037 
 228   0.0000       0.102698         2.7945 
 229   0.0000       0.104216         2.8359 
 230   0.0000       0.105245         2.8639 
 231   0.0000       0.108293         2.9468 
 232   0.0000       0.109449         2.9782 
 233   0.0000       0.110323         3.0020 
 234   0.0000       0.112520         3.0618 
 235   0.0000       0.113697         3.0939 
 236   0.0000       0.115144         3.1332 
 237   0.0000       0.117321         3.1925 
 238   0.0000       0.118370         3.2210 
 239   0.0000       0.120801         3.2872 
 240   0.0000       0.121289         3.3004 
 241   0.0000       0.121574         3.3082 
 242   0.0000       0.122906         3.3444 
 243   0.0000       0.124497         3.3877 
 244   0.0000       0.125786         3.4228 
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 840   0.0000       1.261057        34.3151 
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 911   0.0000       1.443412        39.2772 
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 914   0.0000       1.449902        39.4538 
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 998   0.0000       1.665578        45.3227 
 999   0.0000       1.667458        45.3738 
 1000   0.0000       1.669444        45.4279 
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 1006   0.0000       1.688275        45.9403 
 1007   0.0000       1.691105        46.0173 
 1008   0.0000       1.693290        46.0768 
 1009   0.0000       1.694883        46.1201 
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 1077   0.0000       1.885308        51.3018 
 1078   0.0000       1.886202        51.3262 
 1079   0.0000       1.891188        51.4618 
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 1106   0.0000       1.947774        53.0016 
 1107   0.0000       1.949098        53.0376 
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 1118   0.0000       1.971814        53.6558 
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 1127   0.0000       1.986682        54.0604 
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 1136   0.0000       2.004092        54.5341 
 1137   0.0000       2.005571        54.5744 
 1138   0.0000       2.008785        54.6618 
 1139   0.0000       2.009507        54.6815 
 1140   0.0000       2.012888        54.7735 
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 1580   0.0000       3.529857        96.0523 
 1581   0.0000       3.532752        96.1311 
 1582   0.0000       3.535650        96.2099 
 1583   0.0000       3.544821        96.4595 
 1584   0.0000       3.545954        96.4903 
 1585   0.0000       3.548482        96.5591 
 1586   0.0000       3.551162        96.6320 
 1587   0.0000       3.556940        96.7893 
 1588   0.0000       3.560115        96.8756 
 1589   0.0000       3.565841        97.0315 
 1590   0.0000       3.569512        97.1314 
 1591   0.0000       3.570659        97.1626 
 1592   0.0000       3.575717        97.3002 
 1593   0.0000       3.579474        97.4024 
 1594   0.0000       3.585015        97.5532 
 1595   0.0000       3.589339        97.6709 
 1596   0.0000       3.591216        97.7220 
 1597   0.0000       3.594118        97.8009 
 1598   0.0000       3.596733        97.8721 
 1599   0.0000       3.598713        97.9259 
 1600   0.0000       3.604652        98.0876 
 1601   0.0000       3.607048        98.1528 
 1602   0.0000       3.611286        98.2681 
 1603   0.0000       3.612643        98.3050 
 1604   0.0000       3.614454        98.3543 
 1605   0.0000       3.617865        98.4471 
 1606   0.0000       3.620117        98.5084 
 1607   0.0000       3.623848        98.6099 
 1608   0.0000       3.626027        98.6692 
 1609   0.0000       3.628159        98.7272 
 1610   0.0000       3.634025        98.8869 
 1611   0.0000       3.635872        98.9371 
 1612   0.0000       3.637914        98.9927 
 1613   0.0000       3.641440        99.0886 
 1614   0.0000       3.643257        99.1381 
 1615   0.0000       3.647002        99.2400 
 1616   0.0000       3.650299        99.3297 
 1617   0.0000       3.653195        99.4085 
 1618   0.0000       3.655154        99.4618 
 1619   0.0000       3.657373        99.5222 
 1620   0.0000       3.660936        99.6191 
 1621   0.0000       3.662699        99.6671 
 1622   0.0000       3.667133        99.7878 
 1623   0.0000       3.668926        99.8365 
 1624   0.0000       3.670715        99.8852 
 1625   0.0000       3.672247        99.9269 
 1626   0.0000       3.677245       100.0629 
 1627   0.0000       3.680029       100.1387 
 1628   0.0000       3.682992       100.2193 
 1629   0.0000       3.684521       100.2609 
 1630   0.0000       3.686169       100.3058 
 1631   0.0000       3.688757       100.3762 
 1632   0.0000       3.695309       100.5545 
 1633   0.0000       3.695544       100.5609 
 1634   0.0000       3.698499       100.6413 
 1635   0.0000       3.699132       100.6585 
 1636   0.0000       3.703782       100.7850 
 1637   0.0000       3.705467       100.8309 
 1638   0.0000       3.709156       100.9313 
 1639   0.0000       3.714936       101.0886 
 1640   0.0000       3.716915       101.1424 
 1641   0.0000       3.719443       101.2112 
 1642   0.0000       3.721767       101.2744 
 1643   0.0000       3.722575       101.2964 
 1644   0.0000       3.724093       101.3377 
 1645   0.0000       3.726369       101.3997 
 1646   0.0000       3.728333       101.4531 
 1647   0.0000       3.732726       101.5726 
 1648   0.0000       3.735712       101.6539 
 1649   0.0000       3.738318       101.7248 
 1650   0.0000       3.740357       101.7803 
 1651   0.0000       3.743764       101.8730 
 1652   0.0000       3.748578       102.0040 
 1653   0.0000       3.751482       102.0830 
 1654   0.0000       3.753586       102.1403 
 1655   0.0000       3.755719       102.1983 
 1656   0.0000       3.757531       102.2476 
 1657   0.0000       3.761061       102.3437 
 1658   0.0000       3.762926       102.3944 
 1659   0.0000       3.765475       102.4638 
 1660   0.0000       3.768853       102.5557 
 1661   0.0000       3.771394       102.6249 
 1662   0.0000       3.775265       102.7302 
 1663   0.0000       3.776048       102.7515 
 1664   0.0000       3.784094       102.9704 
 1665   0.0000       3.787027       103.0502 
 1666   0.0000       3.789584       103.1198 
 1667   0.0000       3.791076       103.1604 
 1668   0.0000       3.793763       103.2335 
 1669   0.0000       3.795120       103.2705 
 1670   0.0000       3.798311       103.3573 
 1671   0.0000       3.803355       103.4945 
 1672   0.0000       3.804492       103.5255 
 1673   0.0000       3.805403       103.5503 
 1674   0.0000       3.807747       103.6141 
 1675   0.0000       3.811652       103.7203 
 1676   0.0000       3.813767       103.7779 
 1677   0.0000       3.815594       103.8276 
 1678   0.0000       3.818491       103.9064 
 1679   0.0000       3.820679       103.9660 
 1680   0.0000       3.821914       103.9996 
 1681   0.0000       3.823195       104.0344 
 1682   0.0000       3.827519       104.1521 
 1683   0.0000       3.828316       104.1738 
 1684   0.0000       3.833737       104.3213 
 1685   0.0000       3.837571       104.4256 
 1686   0.0000       3.839641       104.4819 
 1687   0.0000       3.840975       104.5182 
 1688   0.0000       3.842823       104.5685 
 1689   0.0000       3.845086       104.6301 
 1690   0.0000       3.848668       104.7276 
 1691   0.0000       3.852127       104.8217 
 1692   0.0000       3.854572       104.8882 
 1693   0.0000       3.855977       104.9265 
 1694   0.0000       3.858509       104.9954 
 1695   0.0000       3.860465       105.0486 
 1696   0.0000       3.863043       105.1187 
 1697   0.0000       3.866371       105.2093 
 1698   0.0000       3.868326       105.2625 
 1699   0.0000       3.870332       105.3171 
 1700   0.0000       3.873922       105.4148 
 1701   0.0000       3.878100       105.5285 
 1702   0.0000       3.879725       105.5727 
 1703   0.0000       3.883605       105.6783 
 1704   0.0000       3.885652       105.7340 
 1705   0.0000       3.887353       105.7802 
 1706   0.0000       3.888649       105.8155 
 1707   0.0000       3.891540       105.8942 
 1708   0.0000       3.893367       105.9439 
 1709   0.0000       3.896707       106.0348 
 1710   0.0000       3.899268       106.1045 
 1711   0.0000       3.901122       106.1549 
 1712   0.0000       3.903328       106.2150 
 1713   0.0000       3.905365       106.2704 
 1714   0.0000       3.908658       106.3600 
 1715   0.0000       3.910520       106.4107 
 1716   0.0000       3.912609       106.4675 
 1717   0.0000       3.914093       106.5079 
 1718   0.0000       3.915383       106.5430 
 1719   0.0000       3.919906       106.6661 
 1720   0.0000       3.921257       106.7028 
 1721   0.0000       3.925207       106.8103 
 1722   0.0000       3.928154       106.8905 
 1723   0.0000       3.931282       106.9756 
 1724   0.0000       3.932412       107.0064 
 1725   0.0000       3.934047       107.0509 
 1726   0.0000       3.937845       107.1542 
 1727   0.0000       3.940270       107.2202 
 1728   0.0000       3.942434       107.2791 
 1729   0.0000       3.943508       107.3083 
 1730   0.0000       3.945130       107.3524 
 1731   0.0000       3.946377       107.3864 
 1732   0.0000       3.947429       107.4150 
 1733   0.0000       3.950063       107.4867 
 1734   0.0000       3.953118       107.5698 
 1735   0.0000       3.954488       107.6071 
 1736   0.0000       3.957190       107.6806 
 1737   0.0000       3.957650       107.6931 
 1738   0.0000       3.958997       107.7298 
 1739   0.0000       3.962038       107.8125 
 1740   0.0000       3.962592       107.8276 
 1741   0.0000       3.965522       107.9073 
 1742   0.0000       3.969222       108.0080 
 1743   0.0000       3.970115       108.0323 
 1744   0.0000       3.972974       108.1101 
 1745   0.0000       3.974316       108.1466 
 1746   0.0000       3.977605       108.2361 
 1747   0.0000       3.982072       108.3577 
 1748   0.0000       3.982384       108.3662 
 1749   0.0000       3.983225       108.3891 
 1750   0.0000       3.984869       108.4338 
 1751   0.0000       3.986148       108.4686 
 1752   0.0000       3.989059       108.5478 
 1753   0.0000       3.992037       108.6288 
 1754   0.0000       3.992436       108.6397 
 1755   0.0000       3.994754       108.7028 
 1756   0.0000       3.996725       108.7564 
 1757   0.0000       3.998620       108.8080 
 1758   0.0000       4.000526       108.8599 
 1759   0.0000       4.003007       108.9273 
 1760   0.0000       4.004907       108.9790 
 1761   0.0000       4.006848       109.0319 
 1762   0.0000       4.010603       109.1341 
 1763   0.0000       4.013311       109.2077 
 1764   0.0000       4.014255       109.2334 
 1765   0.0000       4.016197       109.2863 
 1766   0.0000       4.019727       109.3823 
 1767   0.0000       4.020462       109.4023 
 1768   0.0000       4.022800       109.4659 
 1769   0.0000       4.024473       109.5115 
 1770   0.0000       4.026306       109.5613 
 1771   0.0000       4.028793       109.6290 
 1772   0.0000       4.030045       109.6631 
 1773   0.0000       4.031173       109.6938 
 1774   0.0000       4.033386       109.7540 
 1775   0.0000       4.035548       109.8128 
 1776   0.0000       4.038795       109.9012 
 1777   0.0000       4.040770       109.9549 
 1778   0.0000       4.042168       109.9930 
 1779   0.0000       4.043415       110.0269 
 1780   0.0000       4.044360       110.0526 
 1781   0.0000       4.048508       110.1655 
 1782   0.0000       4.048937       110.1772 
 1783   0.0000       4.050640       110.2235 
 1784   0.0000       4.053091       110.2902 
 1785   0.0000       4.053693       110.3066 
 1786   0.0000       4.055190       110.3473 
 1787   0.0000       4.058756       110.4444 
 1788   0.0000       4.060965       110.5045 
 1789   0.0000       4.061829       110.5280 
 1790   0.0000       4.064083       110.5893 
 1791   0.0000       4.065100       110.6170 
 1792   0.0000       4.067066       110.6705 
 1793   0.0000       4.069700       110.7422 
 1794   0.0000       4.071060       110.7792 
 1795   0.0000       4.072434       110.8166 
 1796   0.0000       4.073423       110.8435 
 1797   0.0000       4.075780       110.9076 
 1798   0.0000       4.078295       110.9760 
 1799   0.0000       4.079794       111.0168 
 1800   0.0000       4.082424       111.0884 
 1801   0.0000       4.084415       111.1426 
 1802   0.0000       4.085827       111.1810 
 1803   0.0000       4.086847       111.2088 
 1804   0.0000       4.089167       111.2719 
 1805   0.0000       4.089473       111.2802 
 1806   0.0000       4.092085       111.3513 
 1807   0.0000       4.093674       111.3945 
 1808   0.0000       4.095574       111.4462 
 1809   0.0000       4.096976       111.4844 
 1810   0.0000       4.097482       111.4982 
 1811   0.0000       4.101360       111.6037 
 1812   0.0000       4.103400       111.6592 
 1813   0.0000       4.104628       111.6926 
 1814   0.0000       4.107478       111.7702 
 1815   0.0000       4.109647       111.8292 
 1816   0.0000       4.110521       111.8530 
 1817   0.0000       4.112361       111.9030 
 1818   0.0000       4.115694       111.9937 
 1819   0.0000       4.118150       112.0605 
 1820   0.0000       4.121848       112.1612 
 1821   0.0000       4.126110       112.2772 
 1822   0.0000       4.127289       112.3092 
 1823   0.0000       4.128512       112.3425 
 1824   0.0000       4.131226       112.4164 
 1825   0.0000       4.133509       112.4785 
 1826   0.0000       4.136340       112.5555 
 1827   0.0000       4.138923       112.6258 
 1828   0.0000       4.140612       112.6718 
 1829   0.0000       4.143670       112.7550 
 1830   0.0000       4.146157       112.8227 
 1831   0.0000       4.149424       112.9116 
 1832   0.0000       4.150838       112.9500 
 1833   0.0000       4.152568       112.9971 
 1834   0.0000       4.154522       113.0503 
 1835   0.0000       4.155787       113.0847 
 1836   0.0000       4.159102       113.1749 
 1837   0.0000       4.164503       113.3219 
 1838   0.0000       4.164874       113.3320 
 1839   0.0000       4.166402       113.3736 
 1840   0.0000       4.168742       113.4372 
 1841   0.0000       4.171613       113.5153 
 1842   0.0000       4.174000       113.5803 
 1843   0.0000       4.175239       113.6140 
 1844   0.0000       4.176795       113.6564 
 1845   0.0000       4.181507       113.7846 
 1846   0.0000       4.182663       113.8161 
 1847   0.0000       4.185413       113.8909 
 1848   0.0000       4.186360       113.9166 
 1849   0.0000       4.188719       113.9808 
 1850   0.0000       4.190508       114.0295 
 1851   0.0000       4.194523       114.1388 
 1852   0.0000       4.195431       114.1635 
 1853   0.0000       4.199438       114.2725 
 1854   0.0000       4.201872       114.3387 
 1855   0.0000       4.203496       114.3829 
 1856   0.0000       4.205827       114.4464 
 1857   0.0000       4.209034       114.5336 
 1858   0.0000       4.210808       114.5819 
 1859   0.0000       4.211327       114.5960 
 1860   0.0000       4.215239       114.7025 
 1861   0.0000       4.218200       114.7831 
 1862   0.0000       4.220451       114.8443 
 1863   0.0000       4.222708       114.9057 
 1864   0.0000       4.225988       114.9950 
 1865   0.0000       4.227811       115.0446 
 1866   0.0000       4.230216       115.1100 
 1867   0.0000       4.231523       115.1456 
 1868   0.0000       4.233269       115.1931 
 1869   0.0000       4.236152       115.2716 
 1870   0.0000       4.237937       115.3201 
 1871   0.0000       4.239938       115.3746 
 1872   0.0000       4.241987       115.4303 
 1873   0.0000       4.246555       115.5546 
 1874   0.0000       4.249120       115.6244 
 1875   0.0000       4.250216       115.6543 
 1876   0.0000       4.251719       115.6952 
 1877   0.0000       4.254967       115.7835 
 1878   0.0000       4.257727       115.8586 
 1879   0.0000       4.261999       115.9749 
 1880   0.0000       4.264831       116.0520 
 1881   0.0000       4.272379       116.2573 
 1882   0.0000       4.276930       116.3812 
 1883   0.0000       4.278280       116.4179 
 1884   0.0000       4.280778       116.4859 
 1885   0.0000       4.281992       116.5189 
 1886   0.0000       4.288326       116.6913 
 1887   0.0000       4.289269       116.7169 
 1888   0.0000       4.292973       116.8177 
 1889   0.0000       4.294435       116.8575 
 1890   0.0000       4.296015       116.9005 
 1891   0.0000       4.298158       116.9588 
 1892   0.0000       4.301115       117.0393 
 1893   0.0000       4.303240       117.0971 
 1894   0.0000       4.307114       117.2025 
 1895   0.0000       4.314022       117.3905 
 1896   0.0000       4.314733       117.4099 
 1897   0.0000       4.315520       117.4313 
 1898   0.0000       4.321324       117.5892 
 1899   0.0000       4.324876       117.6858 
 1900   0.0000       4.326580       117.7322 
 1901   0.0000       4.328907       117.7955 
 1902   0.0000       4.332524       117.8940 
 1903   0.0000       4.336223       117.9946 
 1904   0.0000       4.338006       118.0431 
 1905   0.0000       4.347125       118.2913 
 1906   0.0000       4.350085       118.3718 
 1907   0.0000       4.352918       118.4489 
 1908   0.0000       4.357719       118.5796 
 1909   0.0000       4.366008       118.8051 
 1910   0.0000       4.369886       118.9106 
 1911   0.0000       4.371977       118.9675 
 1912   0.0000       4.374931       119.0479 
 1913   0.0000       4.377128       119.1077 
 1914   0.0000       4.385549       119.3368 
 1915   0.0000       4.389928       119.4560 
 1916   0.0000       4.391163       119.4896 
 1917   0.0000       4.397015       119.6489 
 1918   0.0000       4.402365       119.7945 
 1919   0.0000       4.404534       119.8535 
 1920   0.0000       4.405389       119.8767 
 1921   0.0000       4.413082       120.0861 
 1922   0.0000       4.417027       120.1934 
 1923   0.0000       4.419143       120.2510 
 1924   0.0000       4.422373       120.3389 
 1925   0.0000       4.427945       120.4905 
 1926   0.0000       4.434478       120.6683 
 1927   0.0000       4.436649       120.7274 
 1928   0.0000       4.439664       120.8094 
 1929   0.0000       4.444409       120.9385 
 1930   0.0000       4.449050       121.0648 
 1931   0.0000       4.453815       121.1945 
 1932   0.0000       4.457476       121.2941 
 1933   0.0000       4.461445       121.4021 
 1934   0.0000       4.463616       121.4612 
 1935   0.0000       4.469820       121.6300 
 1936   0.0000       4.474391       121.7544 
 1937   0.0000       4.477373       121.8355 
 1938   0.0000       4.482683       121.9800 
 1939   0.0000       4.485473       122.0559 
 1940   0.0000       4.492410       122.2447 
 1941   0.0000       4.496827       122.3649 
 1942   0.0000       4.503006       122.5330 
 1943   0.0000       4.507738       122.6618 
 1944   0.0000       4.514844       122.8552 
 1945   0.0000       4.516037       122.8876 
 1946   0.0000       4.529291       123.2483 
 1947   0.0000       4.533138       123.3530 
 1948   0.0000       4.537066       123.4598 
 1949   0.0000       4.541260       123.5740 
 1950   0.0000       4.547490       123.7435 
 1951   0.0000       4.559662       124.0747 
 1952   0.0000       4.566884       124.2712 
 1953   0.0000       4.567444       124.2865 
 1954   0.0000       4.572017       124.4109 
 1955   0.0000       4.581467       124.6681 
 1956   0.0000       4.582585       124.6985 
 1957   0.0000       4.589095       124.8756 
 1958   0.0000       4.592241       124.9612 
 1959   0.0000       4.602896       125.2512 
 1960   0.0000       4.609311       125.4257 
 1961   0.0000       4.620478       125.7296 
 1962   0.0000       4.623394       125.8089 
 1963   0.0000       4.626170       125.8845 
 1964   0.0000       4.628934       125.9597 
 1965   0.0000       4.638091       126.2089 
 1966   0.0000       4.642659       126.3332 
 1967   0.0000       4.644589       126.3857 
 1968   0.0000       4.647116       126.4545 
 1969   0.0000       4.651198       126.5655 
 1970   0.0000       4.656086       126.6985 
 1971   0.0000       4.656961       126.7224 
 1972   0.0000       4.663009       126.8869 
 1973   0.0000       4.665841       126.9640 
 1974   0.0000       4.669179       127.0548 
 1975   0.0000       4.674318       127.1946 
 1976   0.0000       4.682996       127.4308 
 1977   0.0000       4.683853       127.4541 
 1978   0.0000       4.688155       127.5712 
 1979   0.0000       4.691731       127.6685 
 1980   0.0000       4.698015       127.8395 
 1981   0.0000       4.701985       127.9475 
 1982   0.0000       4.702560       127.9632 
 1983   0.0000       4.706239       128.0633 
 1984   0.0000       4.709847       128.1615 
 1985   0.0000       4.711823       128.2152 
 1986   0.0000       4.714311       128.2829 
 1987   0.0000       4.716130       128.3324 
 1988   0.0000       4.718361       128.3931 
 1989   0.0000       4.722183       128.4971 
 1990   0.0000       4.725697       128.5928 
 1991   0.0000       4.728097       128.6581 
 1992   0.0000       4.731313       128.7456 
 1993   0.0000       4.733344       128.8008 
 1994   0.0000       4.736802       128.8949 
 1995   0.0000       4.739155       128.9590 
 1996   0.0000       4.743502       129.0773 
 1997   0.0000       4.747633       129.1897 
 1998   0.0000       4.750068       129.2559 
 1999   0.0000       4.752916       129.3334 
 2000   0.0000       4.754877       129.3868 
 2001   0.0000       4.757444       129.4566 
 2002   0.0000       4.761067       129.5552 
 2003   0.0000       4.764903       129.6596 
 2004   0.0000       4.766614       129.7061 
 2005   0.0000       4.768102       129.7467 
 2006   0.0000       4.769155       129.7753 
 2007   0.0000       4.773560       129.8952 
 2008   0.0000       4.775325       129.9432 
 2009   0.0000       4.776254       129.9685 
 2010   0.0000       4.779826       130.0657 
 2011   0.0000       4.784888       130.2034 
 2012   0.0000       4.785066       130.2083 
 2013   0.0000       4.787127       130.2643 
 2014   0.0000       4.792010       130.3972 
 2015   0.0000       4.794217       130.4573 
 2016   0.0000       4.799633       130.6047 
 2017   0.0000       4.801371       130.6520 
 2018   0.0000       4.804683       130.7421 
 2019   0.0000       4.810094       130.8893 
 2020   0.0000       4.811117       130.9172 
 2021   0.0000       4.812647       130.9588 
 2022   0.0000       4.815494       131.0363 
 2023   0.0000       4.816662       131.0680 
 2024   0.0000       4.817971       131.1037 
 2025   0.0000       4.819061       131.1333 
 2026   0.0000       4.821286       131.1939 
 2027   0.0000       4.822624       131.2303 
 2028   0.0000       4.825008       131.2951 
 2029   0.0000       4.825665       131.3130 
 2030   0.0000       4.829414       131.4150 
 2031   0.0000       4.832030       131.4862 
 2032   0.0000       4.833611       131.5292 
 2033   0.0000       4.834607       131.5563 
 2034   0.0000       4.835730       131.5869 
 2035   0.0000       4.836739       131.6144 
 2036   0.0000       4.845417       131.8505 
 2037   0.0000       4.845998       131.8663 
 2038   0.0000       4.848470       131.9336 
 2039   0.0000       4.849880       131.9719 
 2040   0.0000       4.852799       132.0514 
 2041   0.0000       4.854037       132.0851 
 2042   0.0000       4.856006       132.1386 
 2043   0.0000       4.858491       132.2063 
 2044   0.0000       4.860558       132.2625 
 2045   0.0000       4.862372       132.3119 
 2046   0.0000       4.866173       132.4153 
 2047   0.0000       4.868664       132.4831 
 2048   0.0000       4.872287       132.5817 
 2049   0.0000       4.875772       132.6765 
 2050   0.0000       4.877254       132.7168 
 2051   0.0000       4.880661       132.8095 
 2052   0.0000       4.880895       132.8159 
 2053   0.0000       4.883855       132.8964 
 2054   0.0000       4.886035       132.9558 
 2055   0.0000       4.888208       133.0149 
 2056   0.0000       4.890459       133.0762 
 2057   0.0000       4.892594       133.1343 
 2058   0.0000       4.898412       133.2926 
 2059   0.0000       4.901080       133.3652 
 2060   0.0000       4.904115       133.4477 
 2061   0.0000       4.904473       133.4575 
 2062   0.0000       4.907473       133.5391 
 2063   0.0000       4.912091       133.6648 
 2064   0.0000       4.913006       133.6897 
 2065   0.0000       4.916431       133.7829 
 2066   0.0000       4.918733       133.8455 
 2067   0.0000       4.925211       134.0218 
 2068   0.0000       4.927026       134.0712 
 2069   0.0000       4.932438       134.2185 
 2070   0.0000       4.936215       134.3212 
 2071   0.0000       4.937746       134.3629 
 2072   0.0000       4.942394       134.4894 
 2073   0.0000       4.945476       134.5732 
 2074   0.0000       4.948936       134.6674 
 2075   0.0000       4.949780       134.6903 
 2076   0.0000       4.954394       134.8159 
 2077   0.0000       4.957012       134.8871 
 2078   0.0000       4.958929       134.9393 
 2079   0.0000       4.963494       135.0635 
 2080   0.0000       4.966969       135.1581 
 2081   0.0000       4.968417       135.1975 
 2082   0.0000       4.972025       135.2957 
 2083   0.0000       4.975322       135.3854 
 2084   0.0000       4.980578       135.5284 
 2085   0.0000       4.984150       135.6256 
 2086   0.0000       4.986302       135.6842 
 2087   0.0000       4.990589       135.8008 
 2088   0.0000       4.993085       135.8688 
 2089   0.0000       4.997264       135.9825 
 2090   0.0000       5.001302       136.0923 
 2091   0.0000       5.003898       136.1630 
 2092   0.0000       5.017788       136.5409 
 2093   0.0000       5.020193       136.6064 
 2094   0.0000       5.024397       136.7208 
 2095   0.0000       5.027978       136.8182 
 2096   0.0000       5.033571       136.9704 
 2097   0.0000       5.036552       137.0516 
 2098   0.0000       5.038029       137.0917 
 2099   0.0000       5.042627       137.2169 
 2100   0.0000       5.047479       137.3489 
 2101   0.0000       5.050328       137.4264 
 2102   0.0000       5.057197       137.6133 
 2103   0.0000       5.059127       137.6658 
 2104   0.0000       5.061061       137.7185 
 2105   0.0000       5.061670       137.7350 
 2106   0.0000       5.066109       137.8558 
 2107   0.0000       5.068412       137.9185 
 2108   0.0000       5.073296       138.0514 
 2109   0.0000       5.074431       138.0823 
 2110   0.0000       5.079845       138.2296 
 2111   0.0000       5.081031       138.2619 
 2112   0.0000       5.086784       138.4184 
 2113   0.0000       5.089624       138.4957 
 2114   0.0000       5.092604       138.5768 
 2115   0.0000       5.098663       138.7417 
 2116   0.0000       5.106518       138.9554 
 2117   0.0000       5.112669       139.1228 
 2118   0.0000       5.115251       139.1931 
 2119   0.0000       5.115842       139.2091 
 2120   0.0000       5.117735       139.2607 
 2121   0.0000       5.126431       139.4973 
 2122   0.0000       5.131225       139.6277 
 2123   0.0000       5.133904       139.7006 
 2124   0.0000       5.139802       139.8611 
 2125   0.0000       5.143010       139.9484 
 2126   0.0000       5.151252       140.1727 
 2127   0.0000       5.152319       140.2017 
 2128   0.0000       5.155910       140.2994 
 2129   0.0000       5.161236       140.4444 
 2130   0.0000       5.162249       140.4719 
 2131   0.0000       5.170031       140.6837 
 2132   0.0000       5.181090       140.9846 
 2133   0.0000       5.183980       141.0633 
 2134   0.0000       5.187312       141.1539 
 2135   0.0000       5.187436       141.1573 
 2136   0.0000       5.193016       141.3092 
 2137   0.0000       5.195966       141.3894 
 2138   0.0000       5.204531       141.6225 
 2139   0.0000       5.207754       141.7102 
 2140   0.0000       5.214769       141.9011 
 2141   0.0000       5.217521       141.9760 
 2142   0.0000       5.227227       142.2401 
 2143   0.0000       5.229387       142.2988 
 2144   0.0000       5.240847       142.6107 
 2145   0.0000       5.248541       142.8201 
 2146   0.0000       5.253427       142.9530 
 2147   0.0000       5.258178       143.0823 
 2148   0.0000       5.260580       143.1477 
 2149   0.0000       5.269730       143.3966 
 2150   0.0000       5.275990       143.5670 
 2151   0.0000       5.280681       143.6946 
 2152   0.0000       5.287420       143.8780 
 2153   0.0000       5.296433       144.1233 
 2154   0.0000       5.300282       144.2280 
 2155   0.0000       5.318279       144.7177 
 2156   0.0000       5.319485       144.7505 
 2157   0.0000       5.324620       144.8903 
 2158   0.0000       5.324635       144.8907 
 2159   0.0000       5.332105       145.0940 
 2160   0.0000       5.337197       145.2325 
 2161   0.0000       5.342622       145.3801 
 2162   0.0000       5.345868       145.4685 
 2163   0.0000       5.349022       145.5543 
 2164   0.0000       5.352567       145.6508 
 2165   0.0000       5.362011       145.9077 
 2166   0.0000       5.370277       146.1327 
 2167   0.0000       5.373490       146.2201 
 2168   0.0000       5.385757       146.5539 
 2169   0.0000       5.392710       146.7431 
 2170   0.0000       5.405248       147.0843 
 2171   0.0000       5.414247       147.3292 
 2172   0.0000       5.418505       147.4450 
 2173   0.0000       5.426875       147.6728 
 2174   0.0000       5.438273       147.9829 
 2175   0.0000       5.440115       148.0330 
 2176   0.0000       5.455791       148.4596 
 2177   0.0000       5.466867       148.7610 
 2178   0.0000       5.469028       148.8198 
 2179   0.0000       5.472635       148.9180 
 2180   0.0000       5.478549       149.0789 
 2181   0.0000       5.487325       149.3177 
 2182   0.0000       5.496206       149.5594 
 2183   0.0000       5.501238       149.6963 
 2184   0.0000       5.505096       149.8013 
 2185   0.0000       5.521042       150.2352 
 2186   0.0000       5.526552       150.3851 
 2187   0.0000       5.549831       151.0186 
 2188   0.0000       5.560853       151.3185 
 2189   0.0000       5.565946       151.4571 
 2190   0.0000       5.571627       151.6117 
 2191   0.0000       5.606177       152.5518 
 2192   0.0000       5.609546       152.6435 
 2193   0.0000       5.620939       152.9535 
 2194   0.0000       5.632619       153.2714 
 2195   0.0000       5.641989       153.5263 
 2196   0.0000       5.652571       153.8143 
 2197   0.0000       5.656491       153.9209 
 2198   0.0000       5.659956       154.0152 
 2199   0.0000       5.666029       154.1805 
 2200   0.0000       5.675400       154.4355 
 2201   0.0000       5.680074       154.5627 
 2202   0.0000       5.686150       154.7280 
 2203   0.0000       5.689651       154.8233 
 2204   0.0000       5.695083       154.9711 
 2205   0.0000       5.703526       155.2008 
 2206   0.0000       5.725519       155.7993 
 2207   0.0000       5.727433       155.8514 
 2208   0.0000       5.738766       156.1598 
 2209   0.0000       5.742443       156.2598 
 2210   0.0000       5.745866       156.3530 
 2211   0.0000       5.748862       156.4345 
 2212   0.0000       5.761934       156.7902 
 2213   0.0000       5.766298       156.9090 
 2214   0.0000       5.774756       157.1391 
 2215   0.0000       5.780037       157.2828 
 2216   0.0000       5.784246       157.3973 
 2217   0.0000       5.795211       157.6957 
 2218   0.0000       5.812764       158.1734 
 2219   0.0000       5.816356       158.2711 
 2220   0.0000       5.819383       158.3535 
 2221   0.0000       5.822114       158.4278 
 2222   0.0000       5.834752       158.7717 
 2223   0.0000       5.838110       158.8630 
 2224   0.0000       5.853898       159.2927 
 2225   0.0000       5.856837       159.3726 
 2226   0.0000       5.884932       160.1371 
 2227   0.0000       5.893901       160.3812 
 2228   0.0000       5.902503       160.6153 
 2229   0.0000       5.913966       160.9272 
 2230   0.0000       5.914551       160.9431 
 2231   0.0000       5.924303       161.2085 
 2232   0.0000       5.949373       161.8907 
 2233   0.0000       5.952946       161.9879 
 2234   0.0000       5.976506       162.6290 
 2235   0.0000       5.980321       162.7328 
 2236   0.0000       5.988029       162.9425 
 2237   0.0000       5.990818       163.0184 
 2238   0.0000       5.995024       163.1329 
 2239   0.0000       5.999852       163.2643 
 2240   0.0000       6.007043       163.4599 
 2241   0.0000       6.009887       163.5373 
 2242   0.0000       6.012352       163.6044 
 2243   0.0000       6.016116       163.7068 
 2244   0.0000       6.016516       163.7177 
 2245   0.0000       6.020680       163.8310 
 2246   0.0000       6.023408       163.9053 
 2247   0.0000       6.025251       163.9554 
 2248   0.0000       6.028464       164.0428 
 2249   0.0000       6.031413       164.1231 
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 2251   0.0000       6.039006       164.3297 
 2252   0.0000       6.041889       164.4082 
 2253   0.0000       6.048865       164.5980 
 2254   0.0000       6.051096       164.6587 
 2255   0.0000       6.054496       164.7512 
 2256   0.0000       6.058854       164.8698 
 2257   0.0000       6.063016       164.9831 
 2258   0.0000       6.066258       165.0713 
 2259   0.0000       6.068202       165.1242 
 2260   0.0000       6.070387       165.1836 
 2261   0.0000       6.077641       165.3810 
 2262   0.0000       6.080199       165.4506 
 2263   0.0000       6.082332       165.5087 
 2264   0.0000       6.084164       165.5585 
 2265   0.0000       6.086014       165.6089 
 2266   0.0000       6.089631       165.7073 
 2267   0.0000       6.094444       165.8382 
 2268   0.0000       6.100130       165.9930 
 2269   0.0000       6.100659       166.0074 
 2270   0.0000       6.101058       166.0182 
 2271   0.0000       6.104623       166.1152 
 2272   0.0000       6.106957       166.1787 
 2273   0.0000       6.113388       166.3537 
 2274   0.0000       6.120158       166.5380 
 2275   0.0000       6.121558       166.5760 
 2276   0.0000       6.125201       166.6752 
 2277   0.0000       6.127242       166.7307 
 2278   0.0000       6.137420       167.0077 
 2279   0.0000       6.140937       167.1034 
 2280   0.0000       6.149113       167.3259 
 2281   0.0000       6.153700       167.4507 
 2282   0.0000       6.159859       167.6183 
 2283   0.0000       6.171639       167.9388 
 2284   0.0000       6.174907       168.0277 
 2285   0.0000       6.181927       168.2188 
 2286   0.0000       6.188760       168.4047 
 2287   0.0000       6.193693       168.5390 
 2288   0.0000       6.200810       168.7326 
 2289   0.0000       6.212010       169.0374 
 2290   0.0000       6.217574       169.1888 
 2291   0.0000       6.234971       169.6622 
 2292   0.0000       6.240584       169.8149 
 2293   0.0000       6.246272       169.9697 
 2294   0.0000       6.248153       170.0209 
 2295   0.0000       6.250069       170.0730 
 2296   0.0000       6.256002       170.2345 
 2297   0.0000       6.259848       170.3391 
 2298   0.0000       6.261482       170.3836 
 2299   0.0000       6.264308       170.4605 
 2300   0.0000       6.271227       170.6488 
 2301   0.0000       6.274992       170.7512 
 2302   0.0000       6.279053       170.8617 
 2303   0.0000       6.282572       170.9575 
 2304   0.0000       6.284725       171.0161 
 2305   0.0000       6.291481       171.1999 
 2306   0.0000       6.299381       171.4149 
 2307   0.0000       6.300355       171.4414 
 2308   0.0000       6.310140       171.7076 
 2309   0.0000       6.314972       171.8391 
 2310   0.0000       6.320571       171.9915 
 2311   0.0000       6.327245       172.1731 
 2312   0.0000       6.329299       172.2290 
 2313   0.0000       6.338286       172.4735 
 2314   0.0000       6.340331       172.5292 
 2315   0.0000       6.346975       172.7100 
 2316   0.0000       6.349944       172.7908 
 2317   0.0000       6.352373       172.8568 
 2318   0.0000       6.358264       173.0172 
 2319   0.0000       6.365333       173.2095 
 2320   0.0000       6.378997       173.5813 
 2321   0.0000       6.398427       174.1100 
 2322   0.0000       6.404488       174.2750 
 2323   0.0000       6.411738       174.4723 
 2324   0.0000       6.413620       174.5235 
 2325   0.0000       6.418265       174.6499 
 2326   0.0000       6.421400       174.7352 
 2327   0.0000       6.428991       174.9417 
 2328   0.0000       6.433532       175.0653 
 2329   0.0000       6.434806       175.1000 
 2330   0.0000       6.437309       175.1681 
 2331   0.0000       6.449103       175.4890 
 2332   0.0000       6.451586       175.5566 
 2333   0.0000       6.458159       175.7354 
 2334   0.0000       6.477659       176.2661 
 2335   0.0000       6.486790       176.5145 
 2336   0.0000       6.491970       176.6555 
 2337   0.0000       6.500129       176.8775 
 2338   0.0000       6.517686       177.3553 
 2339   0.0000       6.529196       177.6685 
 2340   0.0000       6.532195       177.7500 
 2341   0.0000       6.537604       177.8973 
 2342   0.0000       6.542196       178.0222 
 2343   0.0000       6.544744       178.0915 
 2344   0.0000       6.552808       178.3110 
 2345   0.0000       6.554954       178.3694 
 2346   0.0000       6.556492       178.4112 
 2347   0.0000       6.558374       178.4624 
 2348   0.0000       6.560317       178.5153 
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 2358   0.0000       6.586658       179.2321 
 2359   0.0000       6.590262       179.3302 
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 2364   0.0000       6.601595       179.6385 
 2365   0.0000       6.602240       179.6561 
 2366   0.0000       6.606583       179.7743 
 2367   0.0000       6.609651       179.8578 
 2368   0.0000       6.612390       179.9323 
 2369   0.0000       6.613146       179.9529 
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 2373   0.0000       6.621550       180.1815 
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 2376   0.0000       6.626700       180.3217 
 2377   0.0000       6.629427       180.3959 
 2378   0.0000       6.633122       180.4964 
 2379   0.0000       6.635781       180.5688 
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 2382   0.0000       6.639924       180.6815 
 2383   0.0000       6.641614       180.7275 
 2384   0.0000       6.642494       180.7515 
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 2386   0.0000       6.646547       180.8617 
 2387   0.0000       6.649558       180.9437 
 2388   0.0000       6.649897       180.9529 
 2389   0.0000       6.650768       180.9766 
 2390   0.0000       6.653995       181.0644 
 2391   0.0000       6.655278       181.0993 
 2392   0.0000       6.658150       181.1775 
 2393   0.0000       6.660492       181.2412 
 2394   0.0000       6.662899       181.3067 
 2395   0.0000       6.663554       181.3245 
 2396   0.0000       6.665354       181.3735 
 2397   0.0000       6.666165       181.3956 
 2398   0.0000       6.669138       181.4765 
 2399   0.0000       6.671136       181.5308 
 2400   0.0000       6.673202       181.5871 
 2401   0.0000       6.673835       181.6043 
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 2404   0.0000       6.679231       181.7511 
 2405   0.0000       6.680171       181.7767 
 2406   0.0000       6.683752       181.8741 
 2407   0.0000       6.686529       181.9497 
 2408   0.0000       6.689653       182.0347 
 2409   0.0000       6.690651       182.0619 
 2410   0.0000       6.692268       182.1059 
 2411   0.0000       6.693167       182.1303 
 2412   0.0000       6.695676       182.1986 
 2413   0.0000       6.697693       182.2535 
 2414   0.0000       6.699404       182.3000 
 2415   0.0000       6.700997       182.3434 
 2416   0.0000       6.703654       182.4157 
 2417   0.0000       6.705624       182.4693 
 2418   0.0000       6.707332       182.5158 
 2419   0.0000       6.710427       182.6000 
 2420   0.0000       6.711380       182.6259 
 2421   0.0000       6.712950       182.6687 
 2422   0.0000       6.715473       182.7373 
 2423   0.0000       6.717271       182.7862 
 2424   0.0000       6.719229       182.8395 
 2425   0.0000       6.719779       182.8545 
 2426   0.0000       6.722576       182.9306 
 2427   0.0000       6.724624       182.9863 
 2428   0.0000       6.725351       183.0061 
 2429   0.0000       6.726348       183.0332 
 2430   0.0000       6.728913       183.1030 
 2431   0.0000       6.730955       183.1586 
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 2433   0.0000       6.732650       183.2047 
 2434   0.0000       6.736044       183.2971 
 2435   0.0000       6.737539       183.3378 
 2436   0.0000       6.737751       183.3435 
 2437   0.0000       6.738584       183.3662 
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 2439   0.0000       6.743653       183.5041 
 2440   0.0000       6.746000       183.5680 
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 2442   0.0000       6.751037       183.7051 
 2443   0.0000       6.754258       183.7927 
 2444   0.0000       6.756333       183.8492 
 2445   0.0000       6.757899       183.8918 
 2446   0.0000       6.758359       183.9043 
 2447   0.0000       6.761920       184.0012 
 2448   0.0000       6.763879       184.0545 
 2449   0.0000       6.764557       184.0730 
 2450   0.0000       6.766398       184.1231 
 2451   0.0000       6.769733       184.2138 
 2452   0.0000       6.772038       184.2765 
 2453   0.0000       6.773582       184.3185 
 2454   0.0000       6.774780       184.3511 
 2455   0.0000       6.776973       184.4108 
 2456   0.0000       6.780897       184.5176 
 2457   0.0000       6.781381       184.5308 
 2458   0.0000       6.783619       184.5917 
 2459   0.0000       6.786978       184.6831 
 2460   0.0000       6.788379       184.7212 
 2461   0.0000       6.790352       184.7749 
 2462   0.0000       6.793722       184.8666 
 2463   0.0000       6.794749       184.8945 
 2464   0.0000       6.796227       184.9347 
 2465   0.0000       6.799160       185.0145 
 2466   0.0000       6.800381       185.0478 
 2467   0.0000       6.803666       185.1372 
 2468   0.0000       6.804020       185.1468 
 2469   0.0000       6.806983       185.2274 
 2470   0.0000       6.811025       185.3374 
 2471   0.0000       6.811952       185.3626 
 2472   0.0000       6.812621       185.3808 
 2473   0.0000       6.815356       185.4553 
 2474   0.0000       6.816331       185.4818 
 2475   0.0000       6.818512       185.5411 
 2476   0.0000       6.821478       185.6219 
 2477   0.0000       6.825282       185.7254 
 2478   0.0000       6.827787       185.7935 
 2479   0.0000       6.830564       185.8691 
 2480   0.0000       6.832455       185.9206 
 2481   0.0000       6.834159       185.9669 
 2482   0.0000       6.835430       186.0015 
 2483   0.0000       6.839480       186.1117 
 2484   0.0000       6.842413       186.1915 
 2485   0.0000       6.844401       186.2456 
 2486   0.0000       6.847051       186.3177 
 2487   0.0000       6.850266       186.4052 
 2488   0.0000       6.853748       186.5000 
 2489   0.0000       6.854654       186.5246 
 2490   0.0000       6.856848       186.5843 
 2491   0.0000       6.859579       186.6586 
 2492   0.0000       6.864337       186.7881 
 2493   0.0000       6.864754       186.7994 
 2494   0.0000       6.871148       186.9735 
 2495   0.0000       6.871537       186.9840 
 2496   0.0000       6.874110       187.0540 
 2497   0.0000       6.874850       187.0742 
 2498   0.0000       6.878665       187.1780 
 2499   0.0000       6.881329       187.2505 
 2500   0.0000       6.883024       187.2966 
 2501   0.0000       6.886860       187.4010 
 2502   0.0000       6.888967       187.4583 
 2503   0.0000       6.895449       187.6347 
 2504   0.0000       6.898124       187.7075 
 2505   0.0000       6.902366       187.8229 
 2506   0.0000       6.906469       187.9346 
 2507   0.0000       6.909105       188.0063 
 2508   0.0000       6.910601       188.0470 
 2509   0.0000       6.912463       188.0977 
 2510   0.0000       6.914211       188.1452 
 2511   0.0000       6.920677       188.3212 
 2512   0.0000       6.921219       188.3359 
 2513   0.0000       6.924202       188.4171 
 2514   0.0000       6.928600       188.5368 
 2515   0.0000       6.932070       188.6312 
 2516   0.0000       6.936598       188.7544 
 2517   0.0000       6.937418       188.7767 
 2518   0.0000       6.944129       188.9594 
 2519   0.0000       6.948325       189.0735 
 2520   0.0000       6.950844       189.1421 
 2521   0.0000       6.952624       189.1905 
 2522   0.0000       6.956380       189.2927 
 2523   0.0000       6.958809       189.3588 
 2524   0.0000       6.961291       189.4264 
 2525   0.0000       6.966952       189.5804 
 2526   0.0000       6.972366       189.7277 
 2527   0.0000       6.984577       190.0600 
 2528   0.0000       6.992571       190.2775 
 2529   0.0000       6.998108       190.4282 
 2530   0.0000       7.006606       190.6594 
 2531   0.0000       7.009993       190.7516 
 2532   0.0000       7.013992       190.8604 
 2533   0.0000       7.023672       191.1238 
 2534   0.0000       7.025429       191.1716 
 2535   0.0000       7.029909       191.2935 
 2536   0.0000       7.032168       191.3550 
 2537   0.0000       7.035620       191.4489 
 2538   0.0000       7.042608       191.6391 
 2539   0.0000       7.043974       191.6763 
 2540   0.0000       7.048826       191.8083 
 2541   0.0000       7.055700       191.9954 
 2542   0.0000       7.057677       192.0492 
 2543   0.0000       7.062008       192.1670 
 2544   0.0000       7.067985       192.3297 
 2545   0.0000       7.077565       192.5903 
 2546   0.0000       7.080555       192.6717 
 2547   0.0000       7.084881       192.7894 
 2548   0.0000       7.096281       193.0996 
 2549   0.0000       7.098404       193.1574 
 2550   0.0000       7.100412       193.2120 
 2551   0.0000       7.105982       193.3636 
 2552   0.0000       7.115902       193.6335 
 2553   0.0000       7.128678       193.9812 
 2554   0.0000       7.145584       194.4412 
 2555   0.0000       7.156057       194.7262 
 2556   0.0000       7.165985       194.9964 
 2557   0.0000       7.169508       195.0922 
 2558   0.0000       7.170725       195.1253 
 2559   0.0000       7.178691       195.3421 
 2560   0.0000       7.195915       195.8108 
 2561   0.0000       7.199069       195.8966 
 2562   0.0000       7.201205       195.9547 
 2563   0.0000       7.205233       196.0644 
 2564   0.0000       7.219722       196.4586 
 2565   0.0000       7.231349       196.7750 
 2566   0.0000       7.237959       196.9549 
 2567   0.0000       7.243963       197.1182 
 2568   0.0000       7.251793       197.3313 
 2569   0.0000       7.257114       197.4761 
 2570   0.0000       7.263540       197.6510 
 2571   0.0000       7.271229       197.8602 
 2572   0.0000       7.276923       198.0151 
 2573   0.0000       7.277545       198.0321 
 2574   0.0000       7.283457       198.1929 
 2575   0.0000       7.286159       198.2665 
 2576   0.0000       7.287438       198.3013 
 2577   0.0000       7.291181       198.4031 
 2578   0.0000       7.294357       198.4895 
 2579   0.0000       7.296064       198.5360 
 2580   0.0000       7.301577       198.6860 
 2581   0.0000       7.307188       198.8387 
 2582   0.0000       7.310942       198.9408 
 2583   0.0000       7.322055       199.2432 
 2584   0.0000       7.323630       199.2861 
 2585   0.0000       7.330719       199.4790 
 2586   0.0000       7.333934       199.5665 
 2587   0.0000       7.345314       199.8762 
 2588   0.0000       7.351722       200.0505 
 2589   0.0000       7.354026       200.1132 
 2590   0.0000       7.355316       200.1483 
 2591   0.0000       7.360128       200.2793 
 2592   0.0000       7.364785       200.4060 
 2593   0.0000       7.368517       200.5075 
 2594   0.0000       7.370076       200.5500 
 2595   0.0000       7.378267       200.7729 
 2596   0.0000       7.378636       200.7829 
 2597   0.0000       7.380923       200.8451 
 2598   0.0000       7.385012       200.9564 
 2599   0.0000       7.387922       201.0356 
 2600   0.0000       7.397329       201.2916 
 2601   0.0000       7.399850       201.3602 
 2602   0.0000       7.406649       201.5452 
 2603   0.0000       7.406908       201.5522 
 2604   0.0000       7.408879       201.6058 
 2605   0.0000       7.415863       201.7959 
 2606   0.0000       7.419851       201.9044 
 2607   0.0000       7.422812       201.9850 
 2608   0.0000       7.436195       202.3492 
 2609   0.0000       7.445144       202.5927 
 2610   0.0000       7.445540       202.6035 
 2611   0.0000       7.449958       202.7237 
 2612   0.0000       7.455635       202.8782 
 2613   0.0000       7.457568       202.9307 
 2614   0.0000       7.463117       203.0817 
 2615   0.0000       7.470421       203.2805 
 2616   0.0000       7.470868       203.2927 
 2617   0.0000       7.479792       203.5355 
 2618   0.0000       7.486761       203.7251 
 2619   0.0000       7.490125       203.8167 
 2620   0.0000       7.497922       204.0288 
 2621   0.0000       7.499233       204.0645 
 2622   0.0000       7.514112       204.4694 
 2623   0.0000       7.519455       204.6148 
 2624   0.0000       7.524286       204.7462 
 2625   0.0000       7.530813       204.9238 
 2626   0.0000       7.552497       205.5139 
 2627   0.0000       7.554718       205.5743 
 2628   0.0000       7.561405       205.7563 
 2629   0.0000       7.573624       206.0888 
 2630   0.0000       7.579745       206.2554 
 2631   0.0000       7.589645       206.5247 
 2632   0.0000       7.610500       207.0922 
 2633   0.0000       7.630627       207.6399 
 2634   0.0000       7.631062       207.6517 
 2635   0.0000       7.635501       207.7726 
 2636   0.0000       7.652255       208.2285 
 2637   0.0000       7.719596       210.0609 
 2638   0.0000       7.721038       210.1001 
 2639   0.0000       7.774528       211.5557 
 2640   0.0000       8.001945       217.7440 
 2641   0.0000       8.031517       218.5487 
 2642   0.0000       8.072062       219.6520 
 2643   0.0000       8.078262       219.8207 
 2644   0.0000       8.081423       219.9067 
 2645   0.0000       8.086661       220.0492 
 2646   0.0000       8.091156       220.1716 
 2647   0.0000       8.121711       221.0030 
 2648   0.0000       8.133964       221.3364 
 2649   0.0000       8.136446       221.4040 
 2650   0.0000       8.144422       221.6210 
 2651   0.0000       8.152778       221.8484 
 2652   0.0000       8.159539       222.0323 
 2653   0.0000       8.161935       222.0976 
 2654   0.0000       8.170120       222.3203 
 2655   0.0000       8.180182       222.5941 
 2656   0.0000       8.181883       222.6404 
 2657   0.0000       8.201968       223.1869 
 2658   0.0000       8.204673       223.2605 
 2659   0.0000       8.220469       223.6903 
 2660   0.0000       8.245732       224.3778 
 2661   0.0000       8.250269       224.5012 
 2662   0.0000       8.254825       224.6252 
 2663   0.0000       8.258300       224.7198 
 2664   0.0000       8.260729       224.7859 
 2665   0.0000       8.278506       225.2696 
 2666   0.0000       8.294248       225.6980 
 2667   0.0000       8.296828       225.7682 
 2668   0.0000       8.319032       226.3724 
 2669   0.0000       8.342128       227.0008 
 2670   0.0000       8.352294       227.2775 
 2671   0.0000       8.421969       229.1734 
 2672   0.0000       8.511569       231.6116 
 2673   0.0000      13.191975       358.9719 
 2674   0.0000      13.282055       361.4231 
 2675   0.0000      13.376402       363.9904 
 2676   0.0000      13.430201       365.4543 
 2677   0.0000      13.449882       365.9899 
 2678   0.0000      13.491576       367.1245 
 2679   0.0000      13.613507       370.4424 
 2680   0.0000      13.670422       371.9911 
 2681   0.0000      13.686979       372.4416 
 2682   0.0000      13.717457       373.2710 
 2683   0.0000      13.757910       374.3718 
 2684   0.0000      13.873683       377.5221 
 2685   0.0000      13.884626       377.8199 
 2686   0.0000      13.936819       379.2401 
 2687   0.0000      13.958012       379.8168 
 2688   0.0000      14.007009       381.1501 
 2689   0.0000      14.027199       381.6995 
 2690   0.0000      14.079633       383.1263 
 2691   0.0000      14.163137       385.3986 
 2692   0.0000      14.190776       386.1506 
 2693   0.0000      14.209353       386.6561 
 2694   0.0000      14.258314       387.9884 
 2695   0.0000      14.322175       389.7262 
 2696   0.0000      14.394081       391.6829 
 2697   0.0000      14.480188       394.0260 
 2698   0.0000      14.497807       394.5054 
 2699   0.0000      14.622031       397.8857 
 2700   0.0000      14.773908       402.0185 
 2701   0.0000      14.828012       403.4907 
 2702   0.0000      15.008332       408.3975 
 2703   0.0000      15.082195       410.4074 
 2704   0.0000      15.142786       412.0562 
 2705   0.0000      15.354680       417.8221 
 2706   0.0000      15.689336       426.9285 
 2707   0.0000      16.557694       450.5578 
 2708   0.0000      16.829395       457.9511 
 2709   0.0000      16.901567       459.9150 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :    0.099578
   1 H :    0.253554
   2 H :    0.092624
   3 C :   -0.438097
   4 H :    0.193807
   5 H :    0.210427
   6 C :   -0.497938
   7 H :    0.197529
   8 H :    0.264760
   9 C :   -0.219249
  10 H :    0.170992
  11 H :    0.224545
  12 O :   -0.625895
  13 H :    0.358259
  14 O :   -0.741633
  15 H :    0.270968
  16 O :   -0.551559
  17 H :    0.344763
  18 H :    0.231366
  19 O :   -0.576698
  20 H :    0.260703
  21 H :    0.319242
  22 O :   -0.736365
  23 H :    0.305638
  24 H :    0.320446
  25 O :   -0.456958
  26 H :    0.241386
  27 H :    0.233215
  28 O :   -0.566732
  29 H :    0.362360
  30 H :    0.225296
  31 O :   -0.501487
  32 H :    0.222259
  33 H :    0.249524
  34 O :   -0.473075
  35 H :    0.232349
  36 H :    0.278705
  37 O :   -0.608813
  38 H :    0.295676
  39 H :    0.242892
  40 O :   -0.446418
  41 H :    0.259478
  42 H :    0.240359
  43 O :   -0.539477
  44 H :    0.180202
  45 H :    0.355400
  46 O :   -0.539463
  47 H :    0.265571
  48 H :    0.325783
  49 O :   -0.586004
  50 H :    0.274474
  51 H :    0.309656
  52 O :   -0.555859
  53 H :    0.245529
  54 H :    0.317326
  55 O :   -0.491794
  56 H :    0.221473
  57 H :    0.273590
  58 O :   -0.582395
  59 H :    0.243000
  60 H :    0.352874
  61 O :   -0.523668
  62 H :    0.299280
  63 H :    0.265278
  64 O :   -0.541325
  65 H :    0.275481
  66 H :    0.279736
  67 O :   -0.525917
  68 H :    0.294983
  69 H :    0.267226
  70 O :   -0.459340
  71 H :    0.264779
  72 H :    0.215898
  73 O :   -0.670359
  74 H :    0.364090
  75 H :    0.392209
  76 O :   -0.650874
  77 H :    0.345452
  78 H :    0.312195
  79 O :   -0.561583
  80 H :    0.308106
  81 H :    0.258513
  82 O :   -0.529194
  83 H :    0.262732
  84 H :    0.285383
  85 O :   -0.522153
  86 H :    0.268860
  87 H :    0.254731
  88 O :   -0.564374
  89 H :    0.329253
  90 H :    0.213044
  91 O :   -0.608336
  92 H :    0.366953
  93 H :    0.247468
  94 O :   -0.702082
  95 H :    0.383362
  96 H :    0.287527
  97 O :   -0.600515
  98 H :    0.337329
  99 H :    0.232491
 100 O :   -0.585802
 101 H :    0.328335
 102 H :    0.316310
 103 O :   -0.403951
 104 H :    0.212387
 105 H :    0.187382
 106 O :   -0.596666
 107 H :    0.264267
 108 H :    0.293431
 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
 637 Q :    0.664500
 638 Q :    0.664500
 639 Q :   -1.329000
 640 Q :    0.664500
 641 Q :    0.664500
 642 Q :   -1.329000
 643 Q :    0.664500
 644 Q :    0.664500
 645 Q :   -1.329000
 646 Q :    0.664500
 647 Q :    0.664500
 648 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.696232
   1 H :    0.146629
   2 H :    0.200772
   3 C :   -0.439016
   4 H :    0.190498
   5 H :    0.169395
   6 C :   -0.424045
   7 H :    0.181975
   8 H :    0.152607
   9 C :   -0.660826
  10 H :    0.149069
  11 H :    0.160648
  12 O :    0.228537
  13 H :    0.009742
  14 O :    0.285389
  15 H :   -0.052705
  16 O :    0.210045
  17 H :   -0.106157
  18 H :   -0.079080
  19 O :    0.280196
  20 H :   -0.158684
  21 H :   -0.111560
  22 O :    0.239987
  23 H :   -0.114407
  24 H :   -0.159161
  25 O :    0.316382
  26 H :   -0.139652
  27 H :   -0.074456
  28 O :    0.222509
  29 H :   -0.102607
  30 H :   -0.127227
  31 O :    0.284956
  32 H :   -0.221825
  33 H :   -0.122602
  34 O :    0.306884
  35 H :   -0.095996
  36 H :   -0.102882
  37 O :    0.234744
  38 H :   -0.209603
  39 H :   -0.212040
  40 O :    0.243901
  41 H :   -0.099683
  42 H :   -0.062104
  43 O :    0.189831
  44 H :   -0.150797
  45 H :   -0.091617
  46 O :    0.290228
  47 H :   -0.117534
  48 H :   -0.038512
  49 O :    0.231466
  50 H :   -0.143311
  51 H :   -0.148545
  52 O :    0.203099
  53 H :   -0.145403
  54 H :   -0.057473
  55 O :    0.253319
  56 H :   -0.152312
  57 H :   -0.118869
  58 O :    0.198920
  59 H :   -0.104978
  60 H :   -0.077773
  61 O :    0.229061
  62 H :   -0.123017
  63 H :   -0.103275
  64 O :    0.185924
  65 H :   -0.051153
  66 H :   -0.121515
  67 O :    0.267339
  68 H :   -0.077703
  69 H :   -0.071536
  70 O :    0.304531
  71 H :   -0.171389
  72 H :   -0.108416
  73 O :    0.202600
  74 H :   -0.033311
  75 H :   -0.018859
  76 O :    0.225801
  77 H :   -0.072417
  78 H :   -0.194090
  79 O :    0.235028
  80 H :   -0.116572
  81 H :   -0.081725
  82 O :    0.235637
  83 H :   -0.104591
  84 H :   -0.115678
  85 O :    0.238727
  86 H :   -0.095427
  87 H :   -0.121982
  88 O :    0.264272
  89 H :   -0.077943
  90 H :   -0.153444
  91 O :    0.256614
  92 H :   -0.103108
  93 H :   -0.162341
  94 O :    0.190587
  95 H :   -0.092293
  96 H :   -0.122346
  97 O :    0.249306
  98 H :   -0.111620
  99 H :   -0.227418
 100 O :    0.275250
 101 H :   -0.061706
 102 H :   -0.051576
 103 O :    0.254883
 104 H :   -0.100812
 105 H :   -0.177230
 106 O :    0.225676
 107 H :   -0.109855
 108 H :   -0.168941
 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
 637 Q :    0.664500
 638 Q :    0.664500
 639 Q :   -1.329000
 640 Q :    0.664500
 641 Q :    0.664500
 642 Q :   -1.329000
 643 Q :    0.664500
 644 Q :    0.664500
 645 Q :   -1.329000
 646 Q :    0.664500
 647 Q :    0.664500
 648 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.585305  s :     2.585305
      pz      :     0.813734  p :     2.524734
      px      :     0.860403
      py      :     0.850596
      dz2     :     0.223604  d :     1.091568
      dxz     :     0.254433
      dyz     :     0.215896
      dx2y2   :     0.231348
      dxy     :     0.166287
      f0      :     0.073677  f :     0.494626
      f+1     :     0.094943
      f-1     :     0.048695
      f+2     :     0.079768
      f-2     :     0.087075
      f+3     :     0.045610
      f-3     :     0.064858
  1 H s       :     0.671409  s :     0.671409
      pz      :     0.062021  p :     0.152580
      px      :     0.039037
      py      :     0.051521
      dz2     :     0.007372  d :     0.029382
      dxz     :     0.006518
      dyz     :     0.008288
      dx2y2   :     0.004635
      dxy     :     0.002569
  2 H s       :     0.656687  s :     0.656687
      pz      :     0.028442  p :     0.121754
      px      :     0.026742
      py      :     0.066570
      dz2     :     0.002384  d :     0.020787
      dxz     :     0.000569
      dyz     :     0.005505
      dx2y2   :     0.006950
      dxy     :     0.005379
  3 C s       :     2.566202  s :     2.566202
      pz      :     0.858446  p :     2.610621
      px      :     0.887960
      py      :     0.864215
      dz2     :     0.142581  d :     0.891837
      dxz     :     0.219649
      dyz     :     0.189451
      dx2y2   :     0.181741
      dxy     :     0.158416
      f0      :     0.061635  f :     0.370356
      f+1     :     0.060029
      f-1     :     0.022299
      f+2     :     0.063759
      f-2     :     0.059479
      f+3     :     0.045857
      f-3     :     0.057299
  4 H s       :     0.632536  s :     0.632536
      pz      :     0.047318  p :     0.148516
      px      :     0.040470
      py      :     0.060729
      dz2     :     0.005226  d :     0.028450
      dxz     :     0.003615
      dyz     :     0.007803
      dx2y2   :     0.006481
      dxy     :     0.005325
  5 H s       :     0.651358  s :     0.651358
      pz      :     0.052166  p :     0.150541
      px      :     0.035525
      py      :     0.062851
      dz2     :     0.005874  d :     0.028705
      dxz     :     0.003619
      dyz     :     0.007937
      dx2y2   :     0.006226
      dxy     :     0.005048
  6 C s       :     2.563325  s :     2.563325
      pz      :     0.869680  p :     2.619966
      px      :     0.873994
      py      :     0.876292
      dz2     :     0.160345  d :     0.877950
      dxz     :     0.159336
      dyz     :     0.219580
      dx2y2   :     0.146895
      dxy     :     0.191793
      f0      :     0.051427  f :     0.362804
      f+1     :     0.039610
      f-1     :     0.064074
      f+2     :     0.046452
      f-2     :     0.067531
      f+3     :     0.047813
      f-3     :     0.045897
  7 H s       :     0.644576  s :     0.644576
      pz      :     0.056067  p :     0.145794
      px      :     0.044394
      py      :     0.045333
      dz2     :     0.006968  d :     0.027655
      dxz     :     0.006443
      dyz     :     0.007109
      dx2y2   :     0.004054
      dxy     :     0.003081
  8 H s       :     0.647896  s :     0.647896
      pz      :     0.048390  p :     0.168279
      px      :     0.064341
      py      :     0.055549
      dz2     :     0.003500  d :     0.031217
      dxz     :     0.007419
      dyz     :     0.003309
      dx2y2   :     0.009119
      dxy     :     0.007870
  9 C s       :     2.588472  s :     2.588472
      pz      :     0.867112  p :     2.541672
      px      :     0.803486
      py      :     0.871074
      dz2     :     0.127931  d :     1.051844
      dxz     :     0.270549
      dyz     :     0.195924
      dx2y2   :     0.222410
      dxy     :     0.235030
      f0      :     0.037033  f :     0.478838
      f+1     :     0.063288
      f-1     :     0.059172
      f+2     :     0.074173
      f-2     :     0.072344
      f+3     :     0.086956
      f-3     :     0.085872
 10 H s       :     0.684104  s :     0.684104
      pz      :     0.053721  p :     0.141224
      px      :     0.052569
      py      :     0.034934
      dz2     :     0.005621  d :     0.025602
      dxz     :     0.007662
      dyz     :     0.003574
      dx2y2   :     0.004354
      dxy     :     0.004392
 11 H s       :     0.667789  s :     0.667789
      pz      :     0.064692  p :     0.145650
      px      :     0.039284
      py      :     0.041674
      dz2     :     0.007443  d :     0.025914
      dxz     :     0.006474
      dyz     :     0.005760
      dx2y2   :     0.002383
      dxy     :     0.003854
 12 O s       :     3.161080  s :     3.161080
      pz      :     1.486782  p :     4.230706
      px      :     1.417168
      py      :     1.326756
      dz2     :     0.042042  d :     0.309325
      dxz     :     0.062621
      dyz     :     0.049532
      dx2y2   :     0.087349
      dxy     :     0.067781
      f0      :     0.004705  f :     0.070351
      f+1     :     0.012257
      f-1     :     0.004011
      f+2     :     0.010395
      f-2     :     0.011273
      f+3     :     0.017132
      f-3     :     0.010579
 13 H s       :     0.538691  s :     0.538691
      pz      :     0.113286  p :     0.373991
      px      :     0.113588
      py      :     0.147117
      dz2     :     0.012257  d :     0.077576
      dxz     :     0.010245
      dyz     :     0.016744
      dx2y2   :     0.017383
      dxy     :     0.020947
 14 O s       :     3.121041  s :     3.121041
      pz      :     1.406932  p :     4.186912
      px      :     1.242711
      py      :     1.537269
      dz2     :     0.093314  d :     0.331522
      dxz     :     0.076696
      dyz     :     0.054734
      dx2y2   :     0.080430
      dxy     :     0.026347
      f0      :     0.018460  f :     0.075136
      f+1     :     0.015104
      f-1     :     0.006720
      f+2     :     0.015897
      f-2     :     0.009228
      f+3     :     0.006942
      f-3     :     0.002785
 15 H s       :     0.552506  s :     0.552506
      pz      :     0.088748  p :     0.410181
      px      :     0.228732
      py      :     0.092701
      dz2     :     0.009100  d :     0.090018
      dxz     :     0.028124
      dyz     :     0.002334
      dx2y2   :     0.022275
      dxy     :     0.028185
 16 O s       :     3.193311  s :     3.193311
      pz      :     1.549891  p :     4.463998
      px      :     1.302132
      py      :     1.611975
      dz2     :     0.015321  d :     0.114076
      dxz     :     0.034137
      dyz     :     0.022255
      dx2y2   :     0.022182
      dxy     :     0.020181
      f0      :     0.001779  f :     0.018570
      f+1     :     0.002594
      f-1     :     0.001459
      f+2     :     0.003010
      f-2     :     0.005295
      f+3     :     0.001156
      f-3     :     0.003276
 17 H s       :     0.596082  s :     0.596082
      pz      :     0.108754  p :     0.414804
      px      :     0.194170
      py      :     0.111880
      dz2     :     0.010341  d :     0.095272
      dxz     :     0.028644
      dyz     :     0.004145
      dx2y2   :     0.022090
      dxy     :     0.030051
 18 H s       :     0.614455  s :     0.614455
      pz      :     0.142201  p :     0.372083
      px      :     0.111257
      py      :     0.118626
      dz2     :     0.022506  d :     0.092542
      dxz     :     0.020747
      dyz     :     0.015985
      dx2y2   :     0.015742
      dxy     :     0.017562
 19 O s       :     3.167004  s :     3.167004
      pz      :     1.547551  p :     4.432014
      px      :     1.438754
      py      :     1.445709
      dz2     :     0.009306  d :     0.102781
      dxz     :     0.028414
      dyz     :     0.020877
      dx2y2   :     0.012650
      dxy     :     0.031534
      f0      :     0.002403  f :     0.018006
      f+1     :     0.001822
      f-1     :     0.000990
      f+2     :     0.002429
      f-2     :     0.005058
      f+3     :     0.004155
      f-3     :     0.001149
 20 H s       :     0.626816  s :     0.626816
      pz      :     0.124109  p :     0.428081
      px      :     0.132488
      py      :     0.171484
      dz2     :     0.011559  d :     0.103787
      dxz     :     0.015174
      dyz     :     0.021871
      dx2y2   :     0.033134
      dxy     :     0.022050
 21 H s       :     0.604924  s :     0.604924
      pz      :     0.156686  p :     0.416974
      px      :     0.160043
      py      :     0.100244
      dz2     :     0.020181  d :     0.089662
      dxz     :     0.023053
      dyz     :     0.013828
      dx2y2   :     0.018130
      dxy     :     0.014470
 22 O s       :     3.177184  s :     3.177184
      pz      :     1.474092  p :     4.423590
      px      :     1.429955
      py      :     1.519542
      dz2     :     0.017243  d :     0.137833
      dxz     :     0.042136
      dyz     :     0.036751
      dx2y2   :     0.013989
      dxy     :     0.027714
      f0      :     0.002456  f :     0.021407
      f+1     :     0.003731
      f-1     :     0.004789
      f+2     :     0.001756
      f-2     :     0.004907
      f+3     :     0.001630
      f-3     :     0.002137
 23 H s       :     0.599751  s :     0.599751
      pz      :     0.183368  p :     0.420987
      px      :     0.126518
      py      :     0.111101
      dz2     :     0.026478  d :     0.093669
      dxz     :     0.021352
      dyz     :     0.021439
      dx2y2   :     0.014124
      dxy     :     0.010276
 24 H s       :     0.610970  s :     0.610970
      pz      :     0.126805  p :     0.447306
      px      :     0.170545
      py      :     0.149957
      dz2     :     0.011115  d :     0.100885
      dxz     :     0.023266
      dyz     :     0.013767
      dx2y2   :     0.030939
      dxy     :     0.021797
 25 O s       :     3.159599  s :     3.159599
      pz      :     1.417679  p :     4.385570
      px      :     1.511212
      py      :     1.456679
      dz2     :     0.007557  d :     0.119131
      dxz     :     0.041266
      dyz     :     0.032562
      dx2y2   :     0.009480
      dxy     :     0.028266
      f0      :     0.002173  f :     0.019319
      f+1     :     0.002030
      f-1     :     0.002586
      f+2     :     0.001959
      f-2     :     0.006676
      f+3     :     0.001896
      f-3     :     0.001999
 26 H s       :     0.630422  s :     0.630422
      pz      :     0.118424  p :     0.405942
      px      :     0.149629
      py      :     0.137888
      dz2     :     0.020360  d :     0.103288
      dxz     :     0.019805
      dyz     :     0.015805
      dx2y2   :     0.024715
      dxy     :     0.022604
 27 H s       :     0.613593  s :     0.613593
      pz      :     0.139104  p :     0.366792
      px      :     0.112193
      py      :     0.115495
      dz2     :     0.026777  d :     0.094070
      dxz     :     0.019667
      dyz     :     0.020735
      dx2y2   :     0.012402
      dxy     :     0.014489
 28 O s       :     3.207967  s :     3.207967
      pz      :     1.536796  p :     4.438375
      px      :     1.567741
      py      :     1.333837
      dz2     :     0.030948  d :     0.110570
      dxz     :     0.006342
      dyz     :     0.027469
      dx2y2   :     0.019065
      dxy     :     0.026746
      f0      :     0.003091  f :     0.020579
      f+1     :     0.001877
      f-1     :     0.003050
      f+2     :     0.001938
      f-2     :     0.004849
      f+3     :     0.004971
      f-3     :     0.000804
 29 H s       :     0.582320  s :     0.582320
      pz      :     0.104775  p :     0.434142
      px      :     0.137350
      py      :     0.192018
      dz2     :     0.008648  d :     0.086144
      dxz     :     0.007258
      dyz     :     0.022307
      dx2y2   :     0.022789
      dxy     :     0.025141
 30 H s       :     0.625669  s :     0.625669
      pz      :     0.159755  p :     0.401943
      px      :     0.121168
      py      :     0.121020
      dz2     :     0.026569  d :     0.099614
      dxz     :     0.016993
      dyz     :     0.021861
      dx2y2   :     0.015105
      dxy     :     0.019086
 31 O s       :     3.167806  s :     3.167806
      pz      :     1.410795  p :     4.459141
      px      :     1.441161
      py      :     1.607186
      dz2     :     0.040272  d :     0.071858
      dxz     :     0.008542
      dyz     :     0.003841
      dx2y2   :     0.009399
      dxy     :     0.009804
      f0      :     0.006666  f :     0.016238
      f+1     :     0.003152
      f-1     :     0.001323
      f+2     :     0.000487
      f-2     :     0.000495
      f+3     :     0.000758
      f-3     :     0.003358
 32 H s       :     0.635456  s :     0.635456
      pz      :     0.244621  p :     0.475806
      px      :     0.104427
      py      :     0.126758
      dz2     :     0.035675  d :     0.110563
      dxz     :     0.033794
      dyz     :     0.039367
      dx2y2   :     0.000888
      dxy     :     0.000839
 33 H s       :     0.630395  s :     0.630395
      pz      :     0.088858  p :     0.387644
      px      :     0.167490
      py      :     0.131296
      dz2     :     0.011982  d :     0.104563
      dxz     :     0.023555
      dyz     :     0.006541
      dx2y2   :     0.032553
      dxy     :     0.029932
 34 O s       :     3.169588  s :     3.169588
      pz      :     1.419629  p :     4.414066
      px      :     1.577329
      py      :     1.417108
      dz2     :     0.030445  d :     0.090505
      dxz     :     0.002983
      dyz     :     0.030145
      dx2y2   :     0.006436
      dxy     :     0.020496
      f0      :     0.003162  f :     0.018956
      f+1     :     0.002148
      f-1     :     0.006668
      f+2     :     0.001413
      f-2     :     0.000940
      f+3     :     0.003211
      f-3     :     0.001414
 35 H s       :     0.628211  s :     0.628211
      pz      :     0.083881  p :     0.369369
      px      :     0.142037
      py      :     0.143451
      dz2     :     0.009768  d :     0.098416
      dxz     :     0.010273
      dyz     :     0.018032
      dx2y2   :     0.033720
      dxy     :     0.026622
 36 H s       :     0.620341  s :     0.620341
      pz      :     0.173839  p :     0.379891
      px      :     0.107514
      py      :     0.098539
      dz2     :     0.036201  d :     0.102650
      dxz     :     0.029573
      dyz     :     0.026484
      dx2y2   :     0.004444
      dxy     :     0.005947
 37 O s       :     3.178769  s :     3.178769
      pz      :     1.536121  p :     4.476616
      px      :     1.362814
      py      :     1.577681
      dz2     :     0.017863  d :     0.091402
      dxz     :     0.017158
      dyz     :     0.019930
      dx2y2   :     0.028725
      dxy     :     0.007725
      f0      :     0.001795  f :     0.018470
      f+1     :     0.002596
      f-1     :     0.003235
      f+2     :     0.004262
      f-2     :     0.002498
      f+3     :     0.003662
      f-3     :     0.000421
 38 H s       :     0.608099  s :     0.608099
      pz      :     0.221061  p :     0.495187
      px      :     0.103145
      py      :     0.170981
      dz2     :     0.032610  d :     0.106316
      dxz     :     0.019049
      dyz     :     0.025542
      dx2y2   :     0.017125
      dxy     :     0.011990
 39 H s       :     0.612362  s :     0.612362
      pz      :     0.126443  p :     0.492721
      px      :     0.247187
      py      :     0.119091
      dz2     :     0.011567  d :     0.106957
      dxz     :     0.034738
      dyz     :     0.003093
      dx2y2   :     0.023037
      dxy     :     0.034522
 40 O s       :     3.206214  s :     3.206214
      pz      :     1.531722  p :     4.444209
      px      :     1.537340
      py      :     1.375146
      dz2     :     0.003969  d :     0.087044
      dxz     :     0.027623
      dyz     :     0.026666
      dx2y2   :     0.013433
      dxy     :     0.015354
      f0      :     0.002774  f :     0.018633
      f+1     :     0.001191
      f-1     :     0.001193
      f+2     :     0.005287
      f-2     :     0.004730
      f+3     :     0.000628
      f-3     :     0.002829
 41 H s       :     0.627139  s :     0.627139
      pz      :     0.130332  p :     0.373855
      px      :     0.139951
      py      :     0.103572
      dz2     :     0.018276  d :     0.098689
      dxz     :     0.020548
      dyz     :     0.017855
      dx2y2   :     0.024965
      dxy     :     0.017045
 42 H s       :     0.619413  s :     0.619413
      pz      :     0.121543  p :     0.350043
      px      :     0.093669
      py      :     0.134831
      dz2     :     0.015768  d :     0.092649
      dxz     :     0.009021
      dyz     :     0.027196
      dx2y2   :     0.020349
      dxy     :     0.020315
 43 O s       :     3.212980  s :     3.212980
      pz      :     1.294830  p :     4.487357
      px      :     1.639349
      py      :     1.553178
      dz2     :     0.026268  d :     0.092911
      dxz     :     0.013112
      dyz     :     0.035157
      dx2y2   :     0.010240
      dxy     :     0.008134
      f0      :     0.003650  f :     0.016921
      f+1     :     0.001377
      f-1     :     0.005351
      f+2     :     0.003225
      f-2     :     0.001846
      f+3     :     0.000823
      f-3     :     0.000649
 44 H s       :     0.648808  s :     0.648808
      pz      :     0.157130  p :     0.396965
      px      :     0.119675
      py      :     0.120160
      dz2     :     0.030700  d :     0.105024
      dxz     :     0.034381
      dyz     :     0.033434
      dx2y2   :     0.002967
      dxy     :     0.003542
 45 H s       :     0.585707  s :     0.585707
      pz      :     0.137590  p :     0.420820
      px      :     0.103985
      py      :     0.179244
      dz2     :     0.017563  d :     0.085091
      dxz     :     0.013113
      dyz     :     0.021411
      dx2y2   :     0.016066
      dxy     :     0.016938
 46 O s       :     3.184991  s :     3.184991
      pz      :     1.434935  p :     4.418364
      px      :     1.539599
      py      :     1.443830
      dz2     :     0.021538  d :     0.086532
      dxz     :     0.020640
      dyz     :     0.018076
      dx2y2   :     0.005553
      dxy     :     0.020725
      f0      :     0.002341  f :     0.019885
      f+1     :     0.004045
      f-1     :     0.005070
      f+2     :     0.001740
      f-2     :     0.002069
      f+3     :     0.002814
      f-3     :     0.001805
 47 H s       :     0.628628  s :     0.628628
      pz      :     0.168546  p :     0.385458
      px      :     0.111083
      py      :     0.105830
      dz2     :     0.035983  d :     0.103449
      dxz     :     0.027895
      dyz     :     0.025739
      dx2y2   :     0.005868
      dxy     :     0.007964
 48 H s       :     0.598863  s :     0.598863
      pz      :     0.079106  p :     0.347112
      px      :     0.136137
      py      :     0.131869
      dz2     :     0.009056  d :     0.092538
      dxz     :     0.011009
      dyz     :     0.015854
      dx2y2   :     0.031140
      dxy     :     0.025479
 49 O s       :     3.191853  s :     3.191853
      pz      :     1.548810  p :     4.497490
      px      :     1.350932
      py      :     1.597748
      dz2     :     0.003204  d :     0.062071
      dxz     :     0.033388
      dyz     :     0.006006
      dx2y2   :     0.009179
      dxy     :     0.010295
      f0      :     0.002537  f :     0.017120
      f+1     :     0.003776
      f-1     :     0.000378
      f+2     :     0.003508
      f-2     :     0.004513
      f+3     :     0.001360
      f-3     :     0.001048
 50 H s       :     0.613139  s :     0.613139
      pz      :     0.150331  p :     0.432444
      px      :     0.148848
      py      :     0.133265
      dz2     :     0.016402  d :     0.097729
      dxz     :     0.022589
      dyz     :     0.015174
      dx2y2   :     0.024328
      dxy     :     0.019237
 51 H s       :     0.628694  s :     0.628694
      pz      :     0.159178  p :     0.410283
      px      :     0.131697
      py      :     0.119408
      dz2     :     0.027248  d :     0.109569
      dxz     :     0.026984
      dyz     :     0.016920
      dx2y2   :     0.016902
      dxy     :     0.021514
 52 O s       :     3.207743  s :     3.207743
      pz      :     1.472005  p :     4.504953
      px      :     1.449348
      py      :     1.583600
      dz2     :     0.018559  d :     0.067930
      dxz     :     0.006169
      dyz     :     0.016537
      dx2y2   :     0.015263
      dxy     :     0.011402
      f0      :     0.001630  f :     0.016274
      f+1     :     0.002714
      f-1     :     0.004236
      f+2     :     0.003166
      f-2     :     0.000206
      f+3     :     0.002228
      f-3     :     0.002094
 53 H s       :     0.640217  s :     0.640217
      pz      :     0.168829  p :     0.399659
      px      :     0.094860
      py      :     0.135971
      dz2     :     0.036584  d :     0.105527
      dxz     :     0.022564
      dyz     :     0.027871
      dx2y2   :     0.009485
      dxy     :     0.009024
 54 H s       :     0.613231  s :     0.613231
      pz      :     0.083155  p :     0.352609
      px      :     0.169078
      py      :     0.100376
      dz2     :     0.010876  d :     0.091633
      dxz     :     0.023622
      dyz     :     0.003524
      dx2y2   :     0.026442
      dxy     :     0.027169
 55 O s       :     3.176404  s :     3.176404
      pz      :     1.576302  p :     4.478121
      px      :     1.296902
      py      :     1.604917
      dz2     :     0.009183  d :     0.074603
      dxz     :     0.024258
      dyz     :     0.006683
      dx2y2   :     0.014759
      dxy     :     0.019719
      f0      :     0.002021  f :     0.017553
      f+1     :     0.001654
      f-1     :     0.000596
      f+2     :     0.003015
      f-2     :     0.005794
      f+3     :     0.000484
      f-3     :     0.003990
 56 H s       :     0.633761  s :     0.633761
      pz      :     0.130585  p :     0.408933
      px      :     0.134378
      py      :     0.143970
      dz2     :     0.014093  d :     0.109619
      dxz     :     0.028148
      dyz     :     0.011202
      dx2y2   :     0.028896
      dxy     :     0.027279
 57 H s       :     0.620958  s :     0.620958
      pz      :     0.150517  p :     0.394095
      px      :     0.118856
      py      :     0.124721
      dz2     :     0.024835  d :     0.103816
      dxz     :     0.024572
      dyz     :     0.014175
      dx2y2   :     0.017656
      dxy     :     0.022578
 58 O s       :     3.212701  s :     3.212701
      pz      :     1.535140  p :     4.492695
      px      :     1.599620
      py      :     1.357935
      dz2     :     0.003380  d :     0.079473
      dxz     :     0.011944
      dyz     :     0.040381
      dx2y2   :     0.013127
      dxy     :     0.010642
      f0      :     0.002590  f :     0.016212
      f+1     :     0.000776
      f-1     :     0.003096
      f+2     :     0.003132
      f-2     :     0.003907
      f+3     :     0.001235
      f-3     :     0.001475
 59 H s       :     0.619146  s :     0.619146
      pz      :     0.143851  p :     0.390294
      px      :     0.117670
      py      :     0.128774
      dz2     :     0.018010  d :     0.095539
      dxz     :     0.016483
      dyz     :     0.022767
      dx2y2   :     0.020148
      dxy     :     0.018131
 60 H s       :     0.615777  s :     0.615777
      pz      :     0.130676  p :     0.366798
      px      :     0.107502
      py      :     0.128620
      dz2     :     0.016865  d :     0.095198
      dxz     :     0.012212
      dyz     :     0.026504
      dx2y2   :     0.019637
      dxy     :     0.019980
 61 O s       :     3.197390  s :     3.197390
      pz      :     1.411008  p :     4.482300
      px      :     1.590090
      py      :     1.481202
      dz2     :     0.031297  d :     0.073312
      dxz     :     0.006107
      dyz     :     0.008491
      dx2y2   :     0.007525
      dxy     :     0.019891
      f0      :     0.006359  f :     0.017938
      f+1     :     0.002537
      f-1     :     0.002838
      f+2     :     0.000266
      f-2     :     0.001303
      f+3     :     0.003702
      f-3     :     0.000933
 62 H s       :     0.618343  s :     0.618343
      pz      :     0.180253  p :     0.398582
      px      :     0.116683
      py      :     0.101646
      dz2     :     0.035068  d :     0.106092
      dxz     :     0.036615
      dyz     :     0.032177
      dx2y2   :     0.001063
      dxy     :     0.001169
 63 H s       :     0.616602  s :     0.616602
      pz      :     0.088295  p :     0.388162
      px      :     0.146963
      py      :     0.152904
      dz2     :     0.011326  d :     0.098510
      dxz     :     0.009748
      dyz     :     0.017982
      dx2y2   :     0.033247
      dxy     :     0.026207
 64 O s       :     3.219887  s :     3.219887
      pz      :     1.637632  p :     4.506260
      px      :     1.464517
      py      :     1.404111
      dz2     :     0.010976  d :     0.071807
      dxz     :     0.009411
      dyz     :     0.006765
      dx2y2   :     0.036717
      dxy     :     0.007938
      f0      :     0.001800  f :     0.016123
      f+1     :     0.001515
      f-1     :     0.001816
      f+2     :     0.002241
      f-2     :     0.000400
      f+3     :     0.002946
      f-3     :     0.005405
 65 H s       :     0.616824  s :     0.616824
      pz      :     0.107782  p :     0.344364
      px      :     0.162591
      py      :     0.073992
      dz2     :     0.012717  d :     0.089964
      dxz     :     0.027037
      dyz     :     0.004288
      dx2y2   :     0.025823
      dxy     :     0.020100
 66 H s       :     0.633019  s :     0.633019
      pz      :     0.112661  p :     0.391183
      px      :     0.087121
      py      :     0.191401
      dz2     :     0.010802  d :     0.097313
      dxz     :     0.001572
      dyz     :     0.032719
      dx2y2   :     0.025748
      dxy     :     0.026471
 67 O s       :     3.190559  s :     3.190559
      pz      :     1.482324  p :     4.427083
      px      :     1.628957
      py      :     1.315803
      dz2     :     0.021329  d :     0.095073
      dxz     :     0.016024
      dyz     :     0.037357
      dx2y2   :     0.013647
      dxy     :     0.006715
      f0      :     0.003629  f :     0.019946
      f+1     :     0.003039
      f-1     :     0.003012
      f+2     :     0.003816
      f-2     :     0.003444
      f+3     :     0.001157
      f-3     :     0.001849
 68 H s       :     0.619604  s :     0.619604
      pz      :     0.111777  p :     0.361765
      px      :     0.106452
      py      :     0.143536
      dz2     :     0.012379  d :     0.096333
      dxz     :     0.006763
      dyz     :     0.029562
      dx2y2   :     0.020751
      dxy     :     0.026878
 69 H s       :     0.620940  s :     0.620940
      pz      :     0.135198  p :     0.356594
      px      :     0.117458
      py      :     0.103938
      dz2     :     0.020382  d :     0.094002
      dxz     :     0.017036
      dyz     :     0.022457
      dx2y2   :     0.017319
      dxy     :     0.016808
 70 O s       :     3.171088  s :     3.171088
      pz      :     1.483331  p :     4.411008
      px      :     1.505654
      py      :     1.422023
      dz2     :     0.008720  d :     0.096850
      dxz     :     0.032387
      dyz     :     0.021910
      dx2y2   :     0.027362
      dxy     :     0.006471
      f0      :     0.002023  f :     0.016523
      f+1     :     0.002222
      f-1     :     0.000991
      f+2     :     0.005296
      f-2     :     0.000968
      f+3     :     0.001531
      f-3     :     0.003491
 71 H s       :     0.613289  s :     0.613289
      pz      :     0.160954  p :     0.457878
      px      :     0.198536
      py      :     0.098388
      dz2     :     0.024825  d :     0.100222
      dxz     :     0.025793
      dyz     :     0.011883
      dx2y2   :     0.020345
      dxy     :     0.017376
 72 H s       :     0.631862  s :     0.631862
      pz      :     0.108585  p :     0.375772
      px      :     0.097019
      py      :     0.170167
      dz2     :     0.016746  d :     0.100782
      dxz     :     0.006001
      dyz     :     0.027801
      dx2y2   :     0.023804
      dxy     :     0.026430
 73 O s       :     3.233295  s :     3.233295
      pz      :     1.417143  p :     4.444023
      px      :     1.613647
      py      :     1.413232
      dz2     :     0.036272  d :     0.099905
      dxz     :     0.004812
      dyz     :     0.012191
      dx2y2   :     0.040730
      dxy     :     0.005901
      f0      :     0.005977  f :     0.020178
      f+1     :     0.002665
      f-1     :     0.004208
      f+2     :     0.001491
      f-2     :     0.000181
      f+3     :     0.002216
      f-3     :     0.003440
 74 H s       :     0.594876  s :     0.594876
      pz      :     0.169726  p :     0.346519
      px      :     0.099148
      py      :     0.077644
      dz2     :     0.034671  d :     0.091916
      dxz     :     0.029912
      dyz     :     0.024254
      dx2y2   :     0.001741
      dxy     :     0.001338
 75 H s       :     0.589498  s :     0.589498
      pz      :     0.074848  p :     0.340472
      px      :     0.094404
      py      :     0.171220
      dz2     :     0.009773  d :     0.088889
      dxz     :     0.000889
      dyz     :     0.023824
      dx2y2   :     0.025103
      dxy     :     0.029300
 76 O s       :     3.202282  s :     3.202282
      pz      :     1.317758  p :     4.439252
      px      :     1.543679
      py      :     1.577815
      dz2     :     0.027355  d :     0.112212
      dxz     :     0.023300
      dyz     :     0.031360
      dx2y2   :     0.023339
      dxy     :     0.006858
      f0      :     0.001242  f :     0.020452
      f+1     :     0.004072
      f-1     :     0.005736
      f+2     :     0.002001
      f-2     :     0.004454
      f+3     :     0.001814
      f-3     :     0.001133
 77 H s       :     0.600507  s :     0.600507
      pz      :     0.141494  p :     0.385523
      px      :     0.131297
      py      :     0.112732
      dz2     :     0.021143  d :     0.086388
      dxz     :     0.021063
      dyz     :     0.020900
      dx2y2   :     0.012192
      dxy     :     0.011090
 78 H s       :     0.607719  s :     0.607719
      pz      :     0.208521  p :     0.482070
      px      :     0.118966
      py      :     0.154583
      dz2     :     0.027593  d :     0.104301
      dxz     :     0.025615
      dyz     :     0.027744
      dx2y2   :     0.012415
      dxy     :     0.010934
 79 O s       :     3.204027  s :     3.204027
      pz      :     1.423437  p :     4.453233
      px      :     1.507691
      py      :     1.522104
      dz2     :     0.007323  d :     0.088893
      dxz     :     0.016368
      dyz     :     0.034982
      dx2y2   :     0.004824
      dxy     :     0.025396
      f0      :     0.002522  f :     0.018819
      f+1     :     0.000614
      f-1     :     0.003444
      f+2     :     0.001806
      f-2     :     0.006540
      f+3     :     0.002318
      f-3     :     0.001575
 80 H s       :     0.616489  s :     0.616489
      pz      :     0.145947  p :     0.402607
      px      :     0.105092
      py      :     0.151569
      dz2     :     0.027273  d :     0.097476
      dxz     :     0.017663
      dyz     :     0.025194
      dx2y2   :     0.013393
      dxy     :     0.013953
 81 H s       :     0.621230  s :     0.621230
      pz      :     0.101165  p :     0.365582
      px      :     0.126789
      py      :     0.137629
      dz2     :     0.018787  d :     0.094913
      dxz     :     0.014636
      dyz     :     0.017740
      dx2y2   :     0.022542
      dxy     :     0.021207
 82 O s       :     3.189044  s :     3.189044
      pz      :     1.408625  p :     4.458580
      px      :     1.600645
      py      :     1.449310
      dz2     :     0.016745  d :     0.098936
      dxz     :     0.024417
      dyz     :     0.023325
      dx2y2   :     0.012854
      dxy     :     0.021595
      f0      :     0.002861  f :     0.017802
      f+1     :     0.004330
      f-1     :     0.000774
      f+2     :     0.001615
      f-2     :     0.004138
      f+3     :     0.003271
      f-3     :     0.000813
 83 H s       :     0.626532  s :     0.626532
      pz      :     0.152464  p :     0.377249
      px      :     0.132960
      py      :     0.091825
      dz2     :     0.032887  d :     0.100810
      dxz     :     0.028278
      dyz     :     0.022441
      dx2y2   :     0.009241
      dxy     :     0.007963
 84 H s       :     0.593418  s :     0.593418
      pz      :     0.114691  p :     0.425932
      px      :     0.127626
      py      :     0.183615
      dz2     :     0.016556  d :     0.096329
      dxz     :     0.009768
      dyz     :     0.020432
      dx2y2   :     0.025227
      dxy     :     0.024345
 85 O s       :     3.199488  s :     3.199488
      pz      :     1.569585  p :     4.461901
      px      :     1.326809
      py      :     1.565506
      dz2     :     0.006530  d :     0.081022
      dxz     :     0.023925
      dyz     :     0.018784
      dx2y2   :     0.020165
      dxy     :     0.011618
      f0      :     0.002209  f :     0.018862
      f+1     :     0.001071
      f-1     :     0.001042
      f+2     :     0.005480
      f-2     :     0.004790
      f+3     :     0.003250
      f-3     :     0.001020
 86 H s       :     0.611713  s :     0.611713
      pz      :     0.132821  p :     0.389426
      px      :     0.155353
      py      :     0.101252
      dz2     :     0.014653  d :     0.094288
      dxz     :     0.029023
      dyz     :     0.005436
      dx2y2   :     0.018404
      dxy     :     0.026772
 87 H s       :     0.623917  s :     0.623917
      pz      :     0.144844  p :     0.392903
      px      :     0.101681
      py      :     0.146378
      dz2     :     0.022981  d :     0.105162
      dxz     :     0.018030
      dyz     :     0.021218
      dx2y2   :     0.025529
      dxy     :     0.017405
 88 O s       :     3.181358  s :     3.181358
      pz      :     1.612545  p :     4.467629
      px      :     1.424284
      py      :     1.430800
      dz2     :     0.008864  d :     0.070940
      dxz     :     0.010785
      dyz     :     0.008542
      dx2y2   :     0.034901
      dxy     :     0.007849
      f0      :     0.001855  f :     0.015800
      f+1     :     0.001047
      f-1     :     0.001724
      f+2     :     0.002948
      f-2     :     0.000168
      f+3     :     0.004026
      f-3     :     0.004032
 89 H s       :     0.620502  s :     0.620502
      pz      :     0.115982  p :     0.362467
      px      :     0.166484
      py      :     0.080002
      dz2     :     0.014899  d :     0.094973
      dxz     :     0.029308
      dyz     :     0.004221
      dx2y2   :     0.024408
      dxy     :     0.022137
 90 H s       :     0.629579  s :     0.629579
      pz      :     0.123035  p :     0.414937
      px      :     0.095354
      py      :     0.196548
      dz2     :     0.011841  d :     0.108927
      dxz     :     0.002880
      dyz     :     0.035911
      dx2y2   :     0.029210
      dxy     :     0.029085
 91 O s       :     3.177230  s :     3.177230
      pz      :     1.612723  p :     4.485944
      px      :     1.421508
      py      :     1.451714
      dz2     :     0.007020  d :     0.064959
      dxz     :     0.011139
      dyz     :     0.009596
      dx2y2   :     0.021411
      dxy     :     0.015793
      f0      :     0.001925  f :     0.015253
      f+1     :     0.000433
      f-1     :     0.000525
      f+2     :     0.004568
      f-2     :     0.002953
      f+3     :     0.003285
      f-3     :     0.001563
 92 H s       :     0.616090  s :     0.616090
      pz      :     0.128919  p :     0.383888
      px      :     0.163321
      py      :     0.091648
      dz2     :     0.016171  d :     0.103130
      dxz     :     0.029849
      dyz     :     0.007029
      dx2y2   :     0.025862
      dxy     :     0.024218
 93 H s       :     0.647744  s :     0.647744
      pz      :     0.134042  p :     0.407120
      px      :     0.100855
      py      :     0.172223
      dz2     :     0.015058  d :     0.107477
      dxz     :     0.009050
      dyz     :     0.028984
      dx2y2   :     0.030352
      dxy     :     0.024033
 94 O s       :     3.213342  s :     3.213342
      pz      :     1.323875  p :     4.479321
      px      :     1.623854
      py      :     1.531591
      dz2     :     0.027533  d :     0.097672
      dxz     :     0.019022
      dyz     :     0.027353
      dx2y2   :     0.007044
      dxy     :     0.016720
      f0      :     0.006176  f :     0.019078
      f+1     :     0.001425
      f-1     :     0.003231
      f+2     :     0.001880
      f-2     :     0.003786
      f+3     :     0.001536
      f-3     :     0.001042
 95 H s       :     0.595924  s :     0.595924
      pz      :     0.101463  p :     0.412150
      px      :     0.122612
      py      :     0.188075
      dz2     :     0.015642  d :     0.084219
      dxz     :     0.010484
      dyz     :     0.017948
      dx2y2   :     0.019955
      dxy     :     0.020191
 96 H s       :     0.626168  s :     0.626168
      pz      :     0.178984  p :     0.397241
      px      :     0.110131
      py      :     0.108126
      dz2     :     0.030550  d :     0.098937
      dxz     :     0.033293
      dyz     :     0.032137
      dx2y2   :     0.001459
      dxy     :     0.001499
 97 O s       :     3.164861  s :     3.164861
      pz      :     1.448081  p :     4.485126
      px      :     1.381809
      py      :     1.655236
      dz2     :     0.027971  d :     0.083162
      dxz     :     0.020959
      dyz     :     0.004135
      dx2y2   :     0.025058
      dxy     :     0.005039
      f0      :     0.004499  f :     0.017545
      f+1     :     0.006213
      f-1     :     0.000881
      f+2     :     0.000955
      f-2     :     0.000494
      f+3     :     0.003322
      f-3     :     0.001182
 98 H s       :     0.583199  s :     0.583199
      pz      :     0.219133  p :     0.432523
      px      :     0.100774
      py      :     0.112616
      dz2     :     0.033480  d :     0.095897
      dxz     :     0.023936
      dyz     :     0.029187
      dx2y2   :     0.004821
      dxy     :     0.004472
 99 H s       :     0.634412  s :     0.634412
      pz      :     0.110730  p :     0.476576
      px      :     0.230671
      py      :     0.135174
      dz2     :     0.008566  d :     0.116430
      dxz     :     0.038099
      dyz     :     0.000294
      dx2y2   :     0.025737
      dxy     :     0.043733
100 O s       :     3.199421  s :     3.199421
      pz      :     1.351770  p :     4.406322
      px      :     1.499916
      py      :     1.554637
      dz2     :     0.005963  d :     0.099736
      dxz     :     0.043364
      dyz     :     0.022892
      dx2y2   :     0.007204
      dxy     :     0.020313
      f0      :     0.001929  f :     0.019270
      f+1     :     0.004133
      f-1     :     0.000848
      f+2     :     0.003303
      f-2     :     0.006188
      f+3     :     0.000719
      f-3     :     0.002151
101 H s       :     0.607315  s :     0.607315
      pz      :     0.119667  p :     0.358172
      px      :     0.129826
      py      :     0.108679
      dz2     :     0.024196  d :     0.096219
      dxz     :     0.024561
      dyz     :     0.018307
      dx2y2   :     0.013869
      dxy     :     0.015286
102 H s       :     0.609138  s :     0.609138
      pz      :     0.116842  p :     0.350306
      px      :     0.127847
      py      :     0.105617
      dz2     :     0.022986  d :     0.092132
      dxz     :     0.023922
      dyz     :     0.017175
      dx2y2   :     0.013567
      dxy     :     0.014481
103 O s       :     3.183070  s :     3.183070
      pz      :     1.587184  p :     4.472506
      px      :     1.479264
      py      :     1.406058
      dz2     :     0.005072  d :     0.071152
      dxz     :     0.010436
      dyz     :     0.015159
      dx2y2   :     0.021026
      dxy     :     0.019458
      f0      :     0.001990  f :     0.018389
      f+1     :     0.000867
      f-1     :     0.001341
      f+2     :     0.002680
      f-2     :     0.002192
      f+3     :     0.004436
      f-3     :     0.004883
104 H s       :     0.620493  s :     0.620493
      pz      :     0.112594  p :     0.380839
      px      :     0.172359
      py      :     0.095886
      dz2     :     0.012751  d :     0.099479
      dxz     :     0.027057
      dyz     :     0.007032
      dx2y2   :     0.029329
      dxy     :     0.023310
105 H s       :     0.636023  s :     0.636023
      pz      :     0.138579  p :     0.428275
      px      :     0.123326
      py      :     0.166369
      dz2     :     0.019888  d :     0.112932
      dxz     :     0.009863
      dyz     :     0.028856
      dx2y2   :     0.023797
      dxy     :     0.030526
106 O s       :     3.179180  s :     3.179180
      pz      :     1.553386  p :     4.500067
      px      :     1.357061
      py      :     1.589619
      dz2     :     0.010581  d :     0.079424
      dxz     :     0.032932
      dyz     :     0.007455
      dx2y2   :     0.014195
      dxy     :     0.014261
      f0      :     0.002147  f :     0.015654
      f+1     :     0.004078
      f-1     :     0.000454
      f+2     :     0.002669
      f-2     :     0.002681
      f+3     :     0.001528
      f-3     :     0.002097
107 H s       :     0.624681  s :     0.624681
      pz      :     0.117380  p :     0.382530
      px      :     0.135279
      py      :     0.129871
      dz2     :     0.011737  d :     0.102645
      dxz     :     0.025480
      dyz     :     0.011857
      dx2y2   :     0.029334
      dxy     :     0.024237
108 H s       :     0.610009  s :     0.610009
      pz      :     0.193916  p :     0.460043
      px      :     0.156105
      py      :     0.110023
      dz2     :     0.025121  d :     0.098889
      dxz     :     0.025289
      dyz     :     0.017380
      dx2y2   :     0.014754
      dxy     :     0.016345
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
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270 Q 
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280 Q 
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293 Q 
294 Q 
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296 Q 
297 Q 
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300 Q 
301 Q 
302 Q 
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304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 Q 
622 Q 
623 Q 
624 Q 
625 Q 
626 Q 
627 Q 
628 Q 
629 Q 
630 Q 
631 Q 
632 Q 
633 Q 
634 Q 
635 Q 
636 Q 
637 Q 
638 Q 
639 Q 
640 Q 
641 Q 
642 Q 
643 Q 
644 Q 
645 Q 
646 Q 
647 Q 
648 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      5.9004     6.0000     0.0996     3.3248     3.3248    -0.0000
  1 H      0.7464     1.0000     0.2536     0.8831     0.8831    -0.0000
  2 H      0.9074     1.0000     0.0926     1.0525     1.0525    -0.0000
  3 C      6.4381     6.0000    -0.4381     3.6331     3.6331     0.0000
  4 H      0.8062     1.0000     0.1938     0.9736     0.9736     0.0000
  5 H      0.7896     1.0000     0.2104     0.9701     0.9701     0.0000
  6 C      6.4979     6.0000    -0.4979     3.3996     3.3996    -0.0000
  7 H      0.8025     1.0000     0.1975     0.8911     0.8911    -0.0000
  8 H      0.7352     1.0000     0.2648     0.8573     0.8573    -0.0000
  9 C      6.2192     6.0000    -0.2192     3.4405     3.4405    -0.0000
 10 H      0.8290     1.0000     0.1710     0.9221     0.9221    -0.0000
 11 H      0.7755     1.0000     0.2245     0.9238     0.9238     0.0000
 12 O      8.6259     8.0000    -0.6259     1.8976     1.8976    -0.0000
 13 H      0.6417     1.0000     0.3583     0.8816     0.8816    -0.0000
 14 O      8.7416     8.0000    -0.7416     1.8556     1.8556    -0.0000
 15 H      0.7290     1.0000     0.2710     0.9995     0.9995    -0.0000
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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
637 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
638 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
639 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
640 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
641 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
642 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
643 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
644 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
645 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
646 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
647 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
648 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 ) :   0.9723 B(  0-C ,  2-H ) :   0.9741 B(  0-C ,  3-C ) :   0.6822 
B(  0-C ,  6-C ) :   0.1395 B(  0-C , 14-O ) :   0.8034 B(  0-C , 73-O ) :  -0.1266 
B(  3-C ,  4-H ) :   0.9852 B(  3-C ,  5-H ) :   1.0393 B(  3-C ,  6-C ) :   0.6962 
B(  6-C ,  7-H ) :   1.0032 B(  6-C ,  8-H ) :   1.0379 B(  6-C ,  9-C ) :   0.4879 
B(  6-C , 12-O ) :  -0.1568 B(  6-C , 94-O ) :   0.1100 B(  9-C , 10-H ) :   1.0139 
B(  9-C , 11-H ) :   0.9790 B(  9-C , 12-O ) :   0.9960 B(  9-C , 25-O ) :  -0.1037 
B(  9-C , 79-O ) :  -0.1457 B( 12-O , 13-H ) :   0.9317 B( 12-O , 25-O ) :   0.2069 
B( 14-O , 15-H ) :   0.9337 B( 14-O , 73-O ) :   0.1323 B( 16-O , 17-H ) :   0.8468 
B( 16-O , 18-H ) :   0.9279 B( 19-O , 20-H ) :   0.9328 B( 19-O , 21-H ) :   0.8979 
B( 22-O , 23-H ) :   0.9157 B( 22-O , 24-H ) :   0.9514 B( 22-O , 82-O ) :   0.1313 
B( 25-O , 26-H ) :   0.9522 B( 25-O , 27-H ) :   0.9184 B( 28-O , 29-H ) :   0.8453 
B( 28-O , 30-H ) :   0.9540 B( 31-O , 32-H ) :   0.9361 B( 31-O , 33-H ) :   0.9724 
B( 34-O , 35-H ) :   0.9760 B( 34-O , 36-H ) :   0.9598 B( 37-O , 38-H ) :   0.9043 
B( 37-O , 39-H ) :   0.9335 B( 40-O , 41-H ) :   0.9557 B( 40-O , 42-H ) :   0.9675 
B( 43-O , 44-H ) :   0.9766 B( 43-O , 45-H ) :   0.8347 B( 46-O , 47-H ) :   0.9391 
B( 46-O , 48-H ) :   0.9121 B( 49-O , 50-H ) :   0.8657 B( 49-O , 51-H ) :   0.9299 
B( 52-O , 53-H ) :   0.9496 B( 52-O , 54-H ) :   0.9247 B( 55-O , 56-H ) :   0.9753 
B( 55-O , 57-H ) :   0.9772 B( 58-O , 59-H ) :   0.9497 B( 58-O , 60-H ) :   0.8863 
B( 61-O , 62-H ) :   0.9493 B( 61-O , 63-H ) :   0.9480 B( 64-O , 65-H ) :   0.9663 
B( 64-O , 66-H ) :   0.9318 B( 67-O , 68-H ) :   0.9314 B( 67-O , 69-H ) :   0.9490 
B( 70-O , 71-H ) :   0.9112 B( 70-O , 72-H ) :   0.9794 B( 73-O , 74-H ) :   0.8854 
B( 73-O , 75-H ) :   0.8487 B( 76-O , 77-H ) :   0.8513 B( 76-O , 78-H ) :   0.8571 
B( 79-O , 80-H ) :   0.9354 B( 79-O , 81-H ) :   0.9625 B( 82-O , 83-H ) :   0.9716 
B( 82-O , 84-H ) :   0.9321 B( 85-O , 86-H ) :   0.9416 B( 85-O , 87-H ) :   0.9769 
B( 88-O , 89-H ) :   0.8868 B( 88-O , 90-H ) :   0.9492 B( 91-O , 92-H ) :   0.8762 
B( 91-O , 93-H ) :   0.9654 B( 94-O , 95-H ) :   0.8110 B( 94-O , 96-H ) :   0.9471 
B( 97-O , 98-H ) :   0.8526 B( 97-O , 99-H ) :   0.9919 B(100-O ,101-H ) :   0.9098 
B(100-O ,102-H ) :   0.9230 B(103-O ,104-H ) :   0.9710 B(103-O ,105-H ) :   1.0160 
B(106-O ,107-H ) :   0.9679 B(106-O ,108-H ) :   0.8900 

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

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

Total SCF time: 0 days 0 hours 12 min 31 sec 

Total time                  ....     751.667 sec
Sum of individual times     ....     732.126 sec  ( 97.4%)

Fock matrix formation       ....     657.826 sec  ( 87.5%)
  Split-RI-J                ....      52.954 sec  (  8.0% of F)
  Chain of spheres X        ....     558.387 sec  ( 84.9% of F)
  XC integration            ....      37.662 sec  (  5.7% of F)
    Basis function eval.    ....       6.947 sec  ( 18.4% of XC)
    Density eval.           ....      16.673 sec  ( 44.3% of XC)
    XC-Functional eval.     ....       0.315 sec  (  0.8% of XC)
    XC-Potential eval.      ....       9.337 sec  ( 24.8% of XC)
Diagonalization             ....      11.398 sec  (  1.5%)
Density matrix formation    ....       2.154 sec  (  0.3%)
Population analysis         ....       3.763 sec  (  0.5%)
Initial guess               ....       6.176 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      12.196 sec  (  1.6%)
SOSCF solution              ....      13.732 sec  (  1.8%)
Grid generation             ....      24.880 sec  (  3.3%)

Maximum memory used throughout the entire SCF-calculation: 1184.2 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2852.524378375674
-------------------------   --------------------



           ************************************************************
           *        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                  ...  649
Basis set dimensions             ... 2710
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 ( 27.9 sec)
RI-J gradient            (SHARK) ... done ( 11.8 sec)
COSX-gradient                    ... done (142.7 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1620 FIXED CARTESIAN COORDINATES
   1   C   :    0.004170043    0.028201192   -0.012216193
   2   H   :   -0.006877301   -0.000514361    0.009846100
   3   H   :   -0.000022174   -0.046517998   -0.004721136
   4   C   :    0.013705727    0.029745043    0.008502031
   5   H   :    0.004967551   -0.003605537   -0.001157604
   6   H   :   -0.005827423   -0.008330664    0.007829436
   7   C   :    0.004745231   -0.013765548    0.000410743
   8   H   :   -0.007182395    0.011909111    0.000564688
   9   H   :    0.015601275   -0.003382672   -0.009747801
  10   C   :    0.004460908    0.006428830    0.007157029
  11   H   :   -0.011977008   -0.013996816   -0.000935455
  12   H   :   -0.018764912   -0.001720432    0.002621178
  13   O   :    0.041327672    0.044388646    0.003860145
  14   H   :   -0.032569413   -0.040693263   -0.009972888
  15   O   :   -0.017714386    0.008917236    0.011132414
  16   H   :    0.018978622    0.002265990   -0.006885916
  17   O   :   -0.001560311    0.013750041   -0.007143763
  18   H   :   -0.010306613   -0.002597290   -0.002015580
  19   H   :    0.011904937   -0.009467535    0.015838619
  20   O   :    0.027195098   -0.027780007   -0.008609483
  21   H   :   -0.005962715    0.013497050    0.016385241
  22   H   :   -0.019800929    0.017873669   -0.006132741
  23   O   :   -0.010253639   -0.009110090    0.010761657
  24   H   :    0.000041792    0.003740118   -0.010371604
  25   H   :    0.006953107    0.008219975    0.003710654
  26   O   :   -0.022925452    0.017402526   -0.018149143
  27   H   :    0.019679161   -0.006432455   -0.000619287
  28   H   :    0.009586693   -0.011950812    0.020819436
  29   O   :    0.017913941    0.024600987    0.004617589
  30   H   :   -0.016565413   -0.018669408   -0.004434101
  31   H   :   -0.004381699   -0.005639228    0.000033849
  32   O   :    0.016900695    0.012853485   -0.046344881
  33   H   :    0.002093685    0.002344977    0.049524503
  34   H   :   -0.017452311   -0.011713824   -0.005216682
  35   O   :   -0.001411065   -0.002971205    0.017221793
  36   H   :    0.000778775    0.004668826   -0.003119863
  37   H   :    0.001158916    0.003779066   -0.020610326
  38   O   :   -0.014918623   -0.014599904   -0.022931171
  39   H   :   -0.022845934    0.016105427    0.010852875
  40   H   :    0.035589031   -0.009511226   -0.008950259
  41   O   :    0.002496019   -0.011746069    0.002653196
  42   H   :   -0.004544782   -0.003229812    0.011638936
  43   H   :    0.002521152    0.018523881   -0.006347681
  44   O   :    0.004342188   -0.002648176   -0.036149005
  45   H   :    0.005353441   -0.008870076    0.007823288
  46   H   :   -0.005805527    0.014235443    0.023428311
  47   O   :   -0.015252718   -0.013693211   -0.015958580
  48   H   :    0.002173551    0.005733910    0.017936634
  49   H   :    0.003812013    0.003488788    0.001393283
  50   O   :    0.021858653   -0.004458164    0.025955676
  51   H   :    0.000818072    0.004951450    0.003566601
  52   H   :   -0.041115278    0.010289195   -0.031009112
  53   O   :    0.008511723    0.030372477    0.019876757
  54   H   :    0.005066550   -0.012165555   -0.016651301
  55   H   :   -0.013896685   -0.007543906   -0.013737004
  56   O   :   -0.015896361    0.028570644    0.023145718
  57   H   :    0.029182218   -0.016646257   -0.005084762
  58   H   :   -0.019301630    0.001355667   -0.011576278
  59   O   :   -0.004804574    0.007848517   -0.005222505
  60   H   :    0.011373231    0.008510415    0.003971635
  61   H   :    0.000333455    0.000184700    0.001472824
  62   O   :    0.006164845    0.005764876    0.022844171
  63   H   :   -0.003886515   -0.008494012   -0.043977928
  64   H   :   -0.006396906   -0.007254342    0.006329040
  65   O   :    0.006358299   -0.009973403    0.007842003
  66   H   :   -0.023969931    0.014157476   -0.005502718
  67   H   :    0.013480220   -0.007063660    0.006311474
  68   O   :   -0.005149359    0.007795958    0.010248674
  69   H   :   -0.005241305    0.003550204    0.005373238
  70   H   :    0.013489244   -0.008597503   -0.003844064
  71   O   :   -0.019808306    0.010168387   -0.002824728
  72   H   :    0.009535037   -0.006764986    0.000310854
  73   H   :    0.013455798   -0.005369037    0.001074215
  74   O   :   -0.004045722   -0.032863718   -0.020169876
  75   H   :   -0.010018828    0.011531952    0.003904118
  76   H   :   -0.005789211    0.006098328   -0.003267749
  77   O   :    0.018587576    0.005697052   -0.033116279
  78   H   :   -0.017991839   -0.012548452    0.016508562
  79   H   :    0.007289329    0.002719021    0.011404614
  80   O   :   -0.010494464    0.015317695   -0.002183697
  81   H   :   -0.000079194   -0.002563641   -0.003667699
  82   H   :    0.007724941   -0.009261782   -0.003214841
  83   O   :    0.017509782   -0.004264740    0.001010427
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 642   Q   :    0.012426827    0.211268477   -0.226384120
 643   Q   :   -0.089036864   -0.283182723   -0.062067966
 644   Q   :   -0.203601010   -0.106501804   -0.146399368
 645   Q   :    0.028161573    0.042698815    0.253131253
 646   Q   :    0.175700039    0.054356031   -0.114046179
 647   Q   :   -0.053472470   -0.212803313   -0.147538723
 648   Q   :    0.106184710    0.223348449   -0.066394599
 649   Q   :   -0.051121402   -0.021709807    0.203509379

Difference to translation invariance:
           :   -0.0000313825    0.0004796900    0.0001574332

Difference to rotation invariance:
           :   -0.0042313588   -0.0041125493    0.0152289831

Norm of the cartesian gradient     ...    6.3461095028
RMS gradient                       ...    0.1438217556
MAX gradient                       ...    0.3358555346

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

Total SCF gradient time            ...      225.619 sec

One electron gradient       ....      27.903 sec  ( 12.4%)
RI-J Coulomb gradient       ....      11.797 sec  (  5.2%)
COSX gradient               ....     142.724 sec  ( 63.3%)
XC gradient                 ....      17.411 sec  (  7.7%)

Maximum memory used throughout the entire SCFGRAD-calculation: 854.2 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                                         ... final094.orca.gbw
Electron density                                ... final094.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (19.351679, 21.384242 19.995653)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      2.26460      -0.77208      -0.23066
Nuclear contribution   :      0.72739      -7.54529      -2.17540
                        -----------------------------------------
Total Dipole Moment    :      2.99199      -8.31737      -2.40606
                        -----------------------------------------
Magnitude (a.u.)       :      9.16078
Magnitude (Debye)      :     23.28484



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001926     0.001542     0.001391 
Rotational constants in MHz :    57.740740    46.227573    41.714527 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.351634    -5.074201    -7.618968 
x,y,z [Debye]:    -0.893782   -12.897595   -19.365876 

 

Timings for individual modules:

Sum of individual times         ...      999.539 sec (=  16.659 min)
GTO integral calculation        ...       13.972 sec (=   0.233 min)   1.4 %
SCF iterations                  ...      755.889 sec (=  12.598 min)  75.6 %
SCF Gradient evaluation         ...      229.678 sec (=   3.828 min)  23.0 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 16 minutes 48 seconds 129 msec
