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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final077.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  9.55  10.28  11.84  #1
| 28>   H  8.64  10.93  11.79  #2
| 29>   H  10.19  10.67  12.57  #3
| 30>   C  10.28  10.1  10.51  #4
| 31>   H  11  9.33  10.76  #5
| 32>   H  9.68  9.86  9.67  #6
| 33>   C  11.08  11.31  9.96  #7
| 34>   H  10.42  12.21  9.91  #8
| 35>   H  11.19  11.12  8.91  #9
| 36>   C  12.38  11.7  10.65  #10
| 37>   H  13  10.88  11  #11
| 38>   H  12.03  12.1  11.6  #12
| 39>   O  13.11  12.74  10.04  #13
| 40>   H  13.44  12.42  9.17  #14
| 41>   O  9  9.05  12.13  #15
| 42>   H  8.34  9.12  12.88  #16
| 43>   O  8.21  6.6  10.74  #17
| 44>   H  8.35  7.52  10.85  #18
| 45>   H  8.55  6.35  9.81  #19
| 46>   O  12.8  9.18  12.81  #20
| 47>   H  12.57  9.84  13.44  #21
| 48>   H  12.3  8.35  13.02  #22
| 49>   O  12.07  15.02  9.09  #23
| 50>   H  12.61  14.33  9.58  #24
| 51>   H  12.61  15.21  8.28  #25
| 52>   O  15.12  9.13  11.29  #26
| 53>   H  14.92  8.53  10.54  #27
| 54>   H  14.3  9.23  11.85  #28
| 55>   O  7.34  11.59  8.55  #29
| 56>   H  7.6  11.72  7.62  #30
| 57>   H  7.79  12.38  8.8  #31
| 58>   O  14.51  16.76  8.06  #32
| 59>   H  15.29  16.95  7.51  #33
| 60>   H  14.7  17.02  8.95  #34
| 61>   O  17.33  10.91  10.88  #35
| 62>   H  18.12  10.47  11.09  #36
| 63>   H  16.64  10.28  11.08  #37
| 64>   O  16.96  7.73  12.6  #38
| 65>   H  16.14  7.95  12.13  #39
| 66>   H  17.65  8.4  12.4  #40
| 67>   O  8.22  12.52  6.16  #41
| 68>   H  8.18  13.47  6.34  #42
| 69>   H  9.17  12.41  6.11  #43
| 70>   O  6.29  8.41  13.69  #44
| 71>   H  6.31  7.83  12.95  #45
| 72>   H  5.53  8.96  13.46  #46
| 73>   O  8.61  4.65  12.71  #47
| 74>   H  9.2  4.83  13.45  #48
| 75>   H  8.4  5.47  12.32  #49
| 76>   O  15.18  6.74  9.25  #50
| 77>   H  14.46  6.21  9.73  #51
| 78>   H  14.84  7.18  8.47  #52
| 79>   O  14.51  14.15  6.53  #53
| 80>   H  13.6  14.4  6.3  #54
| 81>   H  14.83  14.88  7.05  #55
| 82>   O  5.87  12.3  13.06  #56
| 83>   H  6.63  11.99  13.61  #57
| 84>   H  5.47  13.05  13.49  #58
| 85>   O  11.39  11.79  6.12  #59
| 86>   H  11.49  11.46  5.26  #60
| 87>   H  12.31  11.79  6.51  #61
| 88>   O  12.3  17.94  6.72  #62
| 89>   H  12.41  17.77  5.82  #63
| 90>   H  12.97  17.46  7.18  #64
| 91>   O  9.01  6.14  8.19  #65
| 92>   H  8.56  5.72  7.46  #66
| 93>   H  9.82  6.55  7.86  #67
| 94>   O  12.99  11.42  14.67  #68
| 95>   H  12.8  12.32  14.38  #69
| 96>   H  12.97  11.45  15.63  #70
| 97>   O  11.09  9.44  15.85  #71
| 98>   H  11.86  9.04  15.49  #72
| 99>   H  11.01  10.23  15.33  #73
|100>   O  4.47  11.43  7.21  #74
|101>   H  5.26  11.25  7.74  #75
|102>   H  4.15  12.33  7.61  #76
|103>   O  11.35  6.69  12.87  #77
|104>   H  11.4  6.24  13.74  #78
|105>   H  10.52  7.19  12.85  #79
|106>   O  11.84  14.56  6.1  #80
|107>   H  11.56  13.67  5.9  #81
|108>   H  11.87  15.1  5.28  #82
|109>   O  8.37  13.89  9.74  #83
|110>   H  8.61  13.67  10.65  #84
|111>   H  8.81  14.7  9.65  #85
|112>   O  7.94  11.17  14.73  #86
|113>   H  7.55  10.59  15.43  #87
|114>   H  8.61  11.77  15.3  #88
|115>   O  6.85  9.93  5.54  #89
|116>   H  7.27  10.77  5.37  #90
|117>   H  7.33  9.56  6.28  #91
|118>   O  13.9  11.56  6.88  #92
|119>   H  14.53  12.3  6.86  #93
|120>   H  14.41  10.74  6.96  #94
|121>   O  5.79  14.57  7.73  #95
|122>   H  6.05  14.53  6.84  #96
|123>   H  6.46  14.08  8.24  #97
|124>   O  15.69  10.45  14.53  #98
|125>   H  15.74  9.55  14.21  #99
|126>   H  14.78  10.72  14.44  #100
|127>   O  5.75  5.5  12.19  #101
|128>   H  6.26  5.61  11.37  #102
|129>   H  4.91  5.9  12.01  #103
|130>   O  8.47  9.22  7.65  #104
|131>   H  9.4  9.13  7.86  #105
|132>   H  8.2  10.01  8.13  #106
|133>   O  14.47  14.57  11.49  #107
|134>   H  14.18  13.85  10.92  #108
|135>   H  15.39  14.37  11.6  #109
|136>   O  10.5  17.26  9.51  #110
|137>   H  11.03  16.48  9.45  #111
|138>   H  10.92  17.74  8.81  #112
|139>   Q  0.6645  20.31$  11.73$  13.96$
|140>   Q  0.6645  20.6$  13.27$  14.08$
|141>   Q  -1.3290  20.12$  12.57$  14.04$
|142>   Q  0.6645  12.23$  7.55$  21.06$
|143>   Q  0.6645  11.37$  6.52$  20.39$
|144>   Q  -1.3290  12.1$  6.84$  20.66$
|145>   Q  0.6645  4.65$  7.06$  5.46$
|146>   Q  0.6645  4.05$  6.26$  6.62$
|147>   Q  -1.3290  4.67$  6.47$  6.07$
|148>   Q  0.6645  19.68$  7.81$  4.15$
|149>   Q  0.6645  18.51$  7.65$  5.11$
|150>   Q  -1.3290  18.97$  7.46$  4.44$
|151>   Q  0.6645  0.22$  12.75$  6.53$
|152>   Q  0.6645  1.84$  12.79$  6.85$
|153>   Q  -1.3290  1.06$  12.52$  6.52$
|154>   Q  0.6645  9.53$  14.91$  13.38$
|155>   Q  0.6645  10.58$  16$  13.33$
|156>   Q  -1.3290  10.15$  15.37$  13.71$
|157>   Q  0.6645  5.25$  6.53$  1.67$
|158>   Q  0.6645  4.55$  7.51$  2.69$
|159>   Q  -1.3290  4.8$  7.23$  1.93$
|160>   Q  0.6645  13.81$  1.88$  13.96$
|161>   Q  0.6645  13.69$  0.47$  13.39$
|162>   Q  -1.3290  14.06$  1.1$  13.8$
|163>   Q  0.6645  13.4$  19.3$  17.41$
|164>   Q  0.6645  12.91$  19.1$  15.99$
|165>   Q  -1.3290  13.33$  19.48$  16.58$
|166>   Q  0.6645  14.02$  1.65$  8.85$
|167>   Q  0.6645  14.22$  0.47$  9.95$
|168>   Q  -1.3290  13.84$  1.16$  9.57$
|169>   Q  0.6645  10$  15.05$  6.42$
|170>   Q  0.6645  8.78$  15.91$  6.64$
|171>   Q  -1.3290  9.18$  15.26$  6.34$
|172>   Q  0.6645  10.06$  3.66$  8.54$
|173>   Q  0.6645  10.24$  4.12$  7.04$
|174>   Q  -1.3290  10.16$  3.55$  7.67$
|175>   Q  0.6645  6.07$  4.94$  13.79$
|176>   Q  0.6645  6.95$  3.84$  14.32$
|177>   Q  -1.3290  6.45$  4.5$  14.4$
|178>   Q  0.6645  7.75$  17.73$  3.82$
|179>   Q  0.6645  6.37$  17.88$  3.3$
|180>   Q  -1.3290  7.14$  17.55$  3.29$
|181>   Q  0.6645  11.41$  4.36$  15.49$
|182>   Q  0.6645  12.13$  5.57$  16.12$
|183>   Q  -1.3290  11.72$  5.16$  15.51$
|184>   Q  0.6645  17.29$  6.28$  11.35$
|185>   Q  0.6645  16.67$  5.41$  10.4$
|186>   Q  -1.3290  17.31$  5.63$  10.86$
|187>   Q  0.6645  18.37$  4$  11.43$
|188>   Q  0.6645  19.31$  3.09$  12.22$
|189>   Q  -1.3290  18.59$  3.27$  11.84$
|190>   Q  0.6645  15.31$  16.35$  3.42$
|191>   Q  0.6645  16.36$  15.19$  3.55$
|192>   Q  -1.3290  16.01$  15.89$  3.2$
|193>   Q  0.6645  19.31$  4.46$  8.28$
|194>   Q  0.6645  18.7$  5.4$  9.39$
|195>   Q  -1.3290  19.28$  5.13$  8.85$
|196>   Q  0.6645  12.74$  12.5$  -0.18$
|197>   Q  0.6645  13.12$  12.53$  1.35$
|198>   Q  -1.3290  12.69$  12.68$  0.65$
|199>   Q  0.6645  9.88$  4.04$  11.45$
|200>   Q  0.6645  11.35$  4.09$  10.98$
|201>   Q  -1.3290  10.52$  3.85$  10.96$
|202>   Q  0.6645  4.85$  9.61$  1.96$
|203>   Q  0.6645  5.51$  11.05$  1.79$
|204>   Q  -1.3290  5.04$  10.34$  1.57$
|205>   Q  0.6645  13.23$  10.52$  17.71$
|206>   Q  0.6645  12.46$  11.79$  18.08$
|207>   Q  -1.3290  12.98$  11.34$  17.62$
|208>   Q  0.6645  14.44$  10.75$  2.81$
|209>   Q  0.6645  13.21$  11.07$  3.72$
|210>   Q  -1.3290  13.81$  11.22$  3.12$
|211>   Q  0.6645  5.8$  7.49$  7.23$
|212>   Q  0.6645  7.02$  8.1$  7.85$
|213>   Q  -1.3290  6.22$  7.79$  7.85$
|214>   Q  0.6645  17.73$  17.33$  3.82$
|215>   Q  0.6645  17.78$  18.83$  3.47$
|216>   Q  -1.3290  17.89$  18.14$  3.96$
|217>   Q  0.6645  8.66$  6.72$  5.37$
|218>   Q  0.6645  9.5$  7.71$  5.93$
|219>   Q  -1.3290  9.32$  7.18$  5.35$
|220>   Q  0.6645  6.64$  5.5$  6.21$
|221>   Q  0.6645  7.58$  4.61$  5.41$
|222>   Q  -1.3290  7.37$  5.25$  5.91$
|223>   Q  0.6645  5.34$  14.66$  15.31$
|224>   Q  0.6645  4.04$  14.8$  14.42$
|225>   Q  -1.3290  4.81$  14.5$  14.66$
|226>   Q  0.6645  12.38$  6.06$  9$
|227>   Q  0.6645  13.15$  5.98$  7.56$
|228>   Q  -1.3290  12.51$  6.13$  8.12$
|229>   Q  0.6645  1.01$  12.01$  11.81$
|230>   Q  0.6645  2.16$  12.73$  11.14$
|231>   Q  -1.3290  1.34$  12.59$  11.3$
|232>   Q  0.6645  10.49$  18.4$  18.41$
|233>   Q  0.6645  10.8$  17.45$  17.3$
|234>   Q  -1.3290  10.3$  17.91$  17.79$
|235>   Q  0.6645  10.86$  18.64$  10.55$
|236>   Q  0.6645  10.5$  20.06$  10.2$
|237>   Q  -1.3290  10.91$  19.47$  10.64$
|238>   Q  0.6645  13.25$  10.53$  19.8$
|239>   Q  0.6645  14.2$  10.26$  20.89$
|240>   Q  -1.3290  13.7$  10.75$  20.42$
|241>   Q  0.6645  13.91$  5.32$  17.62$
|242>   Q  0.6645  12.88$  5.89$  18.64$
|243>   Q  -1.3290  13.14$  5.66$  17.89$
|244>   Q  0.6645  6.89$  4.81$  19.91$
|245>   Q  0.6645  8.14$  4.82$  20.6$
|246>   Q  -1.3290  7.4$  4.54$  20.46$
|247>   Q  0.6645  8.21$  14.81$  4.53$
|248>   Q  0.6645  7.46$  15.62$  3.46$
|249>   Q  -1.3290  7.71$  14.91$  3.87$
|250>   Q  0.6645  9.19$  10.75$  17.06$
|251>   Q  0.6645  10$  11.86$  17.68$
|252>   Q  -1.3290  9.47$  11.52$  17.11$
|253>   Q  0.6645  4.56$  2.08$  17$
|254>   Q  0.6645  5.47$  3.25$  17.52$
|255>   Q  -1.3290  5.04$  2.49$  17.57$
|256>   Q  0.6645  15.29$  11.74$  19.59$
|257>   Q  0.6645  15.61$  12.7$  18.54$
|258>   Q  -1.3290  15.72$  12$  18.94$
|259>   Q  0.6645  18.8$  11.55$  5.81$
|260>   Q  0.6645  19.47$  12.86$  5.91$
|261>   Q  -1.3290  19.45$  12.04$  5.8$
|262>   Q  0.6645  2.5$  16.5$  11.21$
|263>   Q  0.6645  3.98$  16.57$  10.75$
|264>   Q  -1.3290  3.31$  16.33$  11.21$
|265>   Q  0.6645  17.07$  10.44$  15.99$
|266>   Q  0.6645  17.87$  10.66$  17.3$
|267>   Q  -1.3290  17.59$  10.23$  16.64$
|268>   Q  0.6645  2.58$  13.14$  15.45$
|269>   Q  0.6645  1.64$  11.83$  15.22$
|270>   Q  -1.3290  1.96$  12.62$  15.07$
|271>   Q  0.6645  0.93$  7.91$  18.27$
|272>   Q  0.6645  2.17$  8.73$  18.69$
|273>   Q  -1.3290  1.52$  8.5$  18.18$
|274>   Q  0.6645  3.89$  17.12$  14.23$
|275>   Q  0.6645  3.38$  16.82$  15.75$
|276>   Q  -1.3290  3.34$  16.92$  14.89$
|277>   Q  0.6645  19.18$  15.86$  15.45$
|278>   Q  0.6645  20.55$  16.5$  16$
|279>   Q  -1.3290  20.05$  16.08$  15.45$
|280>   Q  0.6645  5.23$  9.27$  4.51$
|281>   Q  0.6645  3.88$  9.27$  3.98$
|282>   Q  -1.3290  4.6$  8.93$  4.16$
|283>   Q  0.6645  17.68$  17.36$  7.08$
|284>   Q  0.6645  17.06$  17.68$  5.7$
|285>   Q  -1.3290  17.05$  17.55$  6.54$
|286>   Q  0.6645  10.37$  11.13$  3.03$
|287>   Q  0.6645  11.08$  12.51$  2.83$
|288>   Q  -1.3290  10.8$  11.82$  3.24$
|289>   Q  0.6645  13.83$  19.78$  12.67$
|290>   Q  0.6645  14.6$  18.38$  12.36$
|291>   Q  -1.3290  14.48$  19.25$  12.43$
|292>   Q  0.6645  6.6$  8.54$  1.16$
|293>   Q  0.6645  7.69$  8.53$  0.05$
|294>   Q  -1.3290  7.37$  8.59$  0.84$
|295>   Q  0.6645  14.75$  16.31$  11.21$
|296>   Q  0.6645  16.06$  17.09$  10.73$
|297>   Q  -1.3290  15.2$  16.98$  10.87$
|298>   Q  0.6645  19.93$  9$  8.89$
|299>   Q  0.6645  20.15$  10.62$  8.88$
|300>   Q  -1.3290  20.17$  9.81$  9.16$
|301>   Q  0.6645  5.89$  7.85$  15.44$
|302>   Q  0.6645  5.22$  8.91$  16.43$
|303>   Q  -1.3290  5.64$  8.16$  16.21$
|304>   Q  0.6645  1.93$  3.57$  10.5$
|305>   Q  0.6645  0.42$  3.28$  10.9$
|306>   Q  -1.3290  1.12$  3.27$  10.41$
|307>   Q  0.6645  11.51$  15.56$  19.98$
|308>   Q  0.6645  10.57$  15.89$  18.86$
|309>   Q  -1.3290  11.16$  15.44$  19.23$
|310>   Q  0.6645  3.66$  16.18$  4.01$
|311>   Q  0.6645  4.9$  15.39$  4.5$
|312>   Q  -1.3290  4.46$  15.91$  3.95$
|313>   Q  0.6645  8.9$  13.4$  19.59$
|314>   Q  0.6645  8.41$  12.84$  18.28$
|315>   Q  -1.3290  8.42$  13.42$  18.88$
|316>   Q  0.6645  19.17$  15.25$  7.85$
|317>   Q  0.6645  18.08$  15.44$  8.85$
|318>   Q  -1.3290  18.4$  15.13$  8.16$
|319>   Q  0.6645  6.72$  13.4$  19.6$
|320>   Q  0.6645  5.43$  13.76$  20.4$
|321>   Q  -1.3290  6.1$  13.26$  20.13$
|322>   Q  0.6645  7.33$  13.9$  12.54$
|323>   Q  0.6645  7.79$  15.35$  12.13$
|324>   Q  -1.3290  7.82$  14.57$  12.53$
|325>   Q  0.6645  3.28$  13.74$  9.21$
|326>   Q  0.6645  3.11$  14.78$  8.06$
|327>   Q  -1.3290  2.99$  14.03$  8.45$
|328>   Q  0.6645  6.08$  1.86$  11.03$
|329>   Q  0.6645  6.22$  2.13$  9.47$
|330>   Q  -1.3290  5.87$  1.87$  10.21$
|331>   Q  0.6645  3.72$  12.05$  4.54$
|332>   Q  0.6645  2.37$  11.77$  5.07$
|333>   Q  -1.3290  3.02$  11.68$  4.52$
|334>   Q  0.6645  0.45$  9.08$  9.18$
|335>   Q  0.6645  1.52$  8.03$  9.18$
|336>   Q  -1.3290  1.07$  8.61$  9.53$
|337>   Q  0.6645  1.53$  10.15$  6.47$
|338>   Q  0.6645  2.98$  10$  7.06$
|339>   Q  -1.3290  2.22$  9.72$  6.78$
|340>   Q  0.6645  20.99$  15.45$  6.58$
|341>   Q  0.6645  21.42$  14.34$  7.52$
|342>   Q  -1.3290  21.07$  14.65$  6.82$
|343>   Q  0.6645  4.45$  8.78$  19.52$
|344>   Q  0.6645  3.47$  7.92$  20.22$
|345>   Q  -1.3290  3.95$  8.11$  19.6$
|346>   Q  0.6645  16.32$  15.43$  1.35$
|347>   Q  0.6645  17.13$  14.34$  0.98$
|348>   Q  -1.3290  16.58$  14.89$  0.81$
|349>   Q  0.6645  12.6$  16.49$  16.04$
|350>   Q  0.6645  11.2$  16.5$  15.28$
|351>   Q  -1.3290  11.81$  16.82$  15.77$
|352>   Q  0.6645  15.04$  8.5$  18.76$
|353>   Q  0.6645  15.36$  9.88$  18.23$
|354>   Q  -1.3290  14.91$  9.18$  18.29$
|355>   Q  0.6645  20.22$  7.62$  7.05$
|356>   Q  0.6645  19.2$  6.93$  8.03$
|357>   Q  -1.3290  19.59$  7.59$  7.67$
|358>   Q  0.6645  7.2$  1.76$  13.34$
|359>   Q  0.6645  7.6$  3$  12.62$
|360>   Q  -1.3290  7.19$  2.29$  12.73$
|361>   Q  0.6645  11.25$  8.81$  1.8$
|362>   Q  0.6645  12.17$  7.49$  1.73$
|363>   Q  -1.3290  11.86$  8.25$  1.49$
|364>   Q  0.6645  19.06$  8.81$  16.11$
|365>   Q  0.6645  19.56$  7.44$  16.09$
|366>   Q  -1.3290  19.59$  8.22$  15.89$
|367>   Q  0.6645  7$  20.17$  11.71$
|368>   Q  0.6645  8.27$  20.24$  12.31$
|369>   Q  -1.3290  7.58$  19.86$  12.19$
|370>   Q  0.6645  3.43$  3.87$  4.23$
|371>   Q  0.6645  4.26$  5.06$  4.93$
|372>   Q  -1.3290  3.62$  4.67$  4.52$
|373>   Q  0.6645  11.09$  10.38$  21.8$
|374>   Q  0.6645  9.97$  9.77$  21.01$
|375>   Q  -1.3290  10.35$  10.38$  21.41$
|376>   Q  0.6645  15.14$  19.95$  10.42$
|377>   Q  0.6645  15.18$  20.19$  8.97$
|378>   Q  -1.3290  15.22$  20.44$  9.75$
|379>   Q  0.6645  4.18$  6.69$  16.6$
|380>   Q  0.6645  2.85$  6.35$  17.34$
|381>   Q  -1.3290  3.44$  6.24$  16.73$
|382>   Q  0.6645  13.31$  4.75$  10.86$
|383>   Q  0.6645  12.37$  5.81$  11.6$
|384>   Q  -1.3290  12.87$  5.5$  10.96$
|385>   Q  0.6645  7.25$  5.39$  1.4$
|386>   Q  0.6645  7.95$  6.69$  1.88$
|387>   Q  -1.3290  7.88$  5.87$  1.74$
|388>   Q  0.6645  15.07$  12.55$  3.68$
|389>   Q  0.6645  15.33$  13.48$  4.88$
|390>   Q  -1.3290  15.54$  13$  4.22$
|391>   Q  0.6645  8.61$  16.24$  15.26$
|392>   Q  0.6645  8.57$  17.04$  16.65$
|393>   Q  -1.3290  8.26$  16.67$  15.92$
|394>   Q  0.6645  9.83$  5$  19.61$
|395>   Q  0.6645  10.15$  4.88$  21.13$
|396>   Q  -1.3290  9.9$  5.28$  20.44$
|397>   Q  0.6645  8.17$  15.78$  20.54$
|398>   Q  0.6645  8.56$  15.32$  19.14$
|399>   Q  -1.3290  8.38$  15.9$  19.77$
|400>   Q  0.6645  9.06$  5.78$  15.88$
|401>   Q  0.6645  7.94$  5.72$  14.9$
|402>   Q  -1.3290  8.49$  6.11$  15.38$
|403>   Q  0.6645  9.43$  18.21$  5.66$
|404>   Q  0.6645  10.06$  19.21$  4.65$
|405>   Q  -1.3290  9.64$  18.5$  4.89$
|406>   Q  0.6645  17.3$  14.5$  15.48$
|407>   Q  0.6645  16.87$  15.46$  16.58$
|408>   Q  -1.3290  17.2$  15.24$  15.84$
|409>   Q  0.6645  16.8$  11.88$  6.76$
|410>   Q  0.6645  16.39$  11.56$  5.27$
|411>   Q  -1.3290  16.74$  11.39$  6.05$
|412>   Q  0.6645  10.69$  19.17$  15.55$
|413>   Q  0.6645  10.77$  20.64$  16.2$
|414>   Q  -1.3290  10.74$  20.06$  15.57$
|415>   Q  0.6645  17.31$  16.33$  13.77$
|416>   Q  0.6645  18.63$  16.17$  13.1$
|417>   Q  -1.3290  17.9$  16.56$  13.24$
|418>   Q  0.6645  14.12$  8.37$  16.29$
|419>   Q  0.6645  13.27$  7.13$  16.75$
|420>   Q  -1.3290  13.59$  7.69$  16.19$
|421>   Q  0.6645  7.69$  0.78$  15.43$
|422>   Q  0.6645  6.82$  1.63$  16.42$
|423>   Q  -1.3290  7.07$  1.31$  15.65$
|424>   Q  0.6645  18.36$  17.44$  9.93$
|425>   Q  0.6645  18.14$  16.61$  11.17$
|426>   Q  -1.3290  17.98$  16.85$  10.39$
|427>   Q  0.6645  11.14$  11.75$  19.99$
|428>   Q  0.6645  11.55$  13.25$  19.5$
|429>   Q  -1.3290  11.33$  12.41$  19.44$
|430>   Q  0.6645  4.78$  8.81$  9.46$
|431>   Q  0.6645  3.39$  9.47$  9.78$
|432>   Q  -1.3290  4.11$  8.98$  9.94$
|433>   Q  0.6645  20.01$  9.5$  12.53$
|434>   Q  0.6645  19.78$  9.34$  11.07$
|435>   Q  -1.3290  19.55$  9.28$  11.85$
|436>   Q  0.6645  14.62$  4.54$  14.01$
|437>   Q  0.6645  13.05$  4.29$  14.14$
|438>   Q  -1.3290  13.85$  4.13$  13.89$
|439>   Q  0.6645  2.21$  9.37$  16.39$
|440>   Q  0.6645  2.15$  9.08$  14.87$
|441>   Q  -1.3290  2.23$  9.57$  15.55$
|442>   Q  0.6645  3.56$  7.89$  11.4$
|443>   Q  0.6645  3.05$  7.22$  12.72$
|444>   Q  -1.3290  3.47$  7.26$  11.99$
|445>   Q  0.6645  12.7$  16.97$  3.9$
|446>   Q  0.6645  13.91$  17.93$  3.74$
|447>   Q  -1.3290  13.5$  17.24$  4.02$
|448>   Q  0.6645  12.21$  14.7$  14$
|449>   Q  0.6645  13.63$  14.55$  13.34$
|450>   Q  -1.3290  12.93$  14.31$  13.77$
|451>   Q  0.6645  16.61$  12.01$  14.72$
|452>   Q  0.6645  18.13$  12.41$  14.42$
|453>   Q  -1.3290  17.28$  12.53$  14.54$
|454>   Q  0.6645  4.09$  19.31$  9.22$
|455>   Q  0.6645  5.2$  18.36$  8.96$
|456>   Q  -1.3290  4.88$  19.11$  9.09$
|457>   Q  0.6645  5.93$  6.2$  8.94$
|458>   Q  0.6645  5.94$  4.63$  8.71$
|459>   Q  -1.3290  5.83$  5.39$  9.15$
|460>   Q  0.6645  1.34$  9.5$  11.36$
|461>   Q  0.6645  2.41$  10.04$  12.38$
|462>   Q  -1.3290  1.63$  9.85$  12.12$
|463>   Q  0.6645  15.69$  16.93$  13.2$
|464>   Q  0.6645  15.17$  17.18$  14.67$
|465>   Q  -1.3290  15.16$  16.86$  13.86$
|466>   Q  0.6645  8.85$  2.93$  6.22$
|467>   Q  0.6645  7.93$  2.63$  5.15$
|468>   Q  -1.3290  8.31$  2.43$  5.83$
|469>   Q  0.6645  7.76$  9.25$  19.56$
|470>   Q  0.6645  9.12$  8.47$  19.31$
|471>   Q  -1.3290  8.38$  8.66$  19.74$
|472>   Q  0.6645  6.27$  20.19$  9.76$
|473>   Q  0.6645  6.36$  21.7$  10.09$
|474>   Q  -1.3290  6.64$  20.89$  10.07$
|475>   Q  0.6645  5.87$  11.04$  19.95$
|476>   Q  0.6645  5.54$  10.29$  21.12$
|477>   Q  -1.3290  5.69$  10.35$  20.32$
|478>   Q  0.6645  4.9$  11.11$  17.64$
|479>   Q  0.6645  5.49$  11.83$  16.43$
|480>   Q  -1.3290  5.43$  11.2$  17.01$
|481>   Q  0.6645  7.55$  17.77$  11.44$
|482>   Q  0.6645  8.69$  17.42$  10.58$
|483>   Q  -1.3290  7.99$  17.26$  10.98$
|484>   Q  0.6645  4.98$  17.28$  5.63$
|485>   Q  0.6645  4.65$  17.01$  7.05$
|486>   Q  -1.3290  5.17$  17.15$  6.4$
|487>   Q  0.6645  16.85$  13.44$  12.71$
|488>   Q  0.6645  17.14$  12.51$  11.41$
|489>   Q  -1.3290  17.04$  13.23$  11.86$
|490>   Q  0.6645  9.56$  0.4$  13.4$
|491>   Q  0.6645  9.54$  -0.46$  14.69$
|492>   Q  -1.3290  9.21$  0.07$  14.11$
|493>   Q  0.6645  15.56$  2.35$  6.82$
|494>   Q  0.6645  14.12$  3.09$  6.92$
|495>   Q  -1.3290  14.78$  2.56$  7.17$
|496>   Q  0.6645  5.43$  2.65$  7.45$
|497>   Q  0.6645  6.96$  2.66$  7.22$
|498>   Q  -1.3290  6.25$  2.92$  7.56$
|499>   Q  0.6645  6.1$  5.01$  16.47$
|500>   Q  0.6645  6.26$  5.75$  17.86$
|501>   Q  -1.3290  6.24$  5.09$  17.31$
|502>   Q  0.6645  13.62$  3.9$  5.02$
|503>   Q  0.6645  12.46$  4.14$  6.03$
|504>   Q  -1.3290  13.27$  4.12$  5.79$
|505>   Q  0.6645  9.78$  3.77$  17.88$
|506>   Q  0.6645  8.51$  4.65$  17.85$
|507>   Q  -1.3290  9.34$  4.51$  17.87$
|508>   Q  0.6645  11.76$  8.27$  4.63$
|509>   Q  0.6645  13$  8.78$  3.94$
|510>   Q  -1.3290  12.38$  8.81$  4.52$
|511>   Q  0.6645  10.74$  15.83$  3.31$
|512>   Q  0.6645  10.5$  17.08$  4.15$
|513>   Q  -1.3290  10.94$  16.38$  3.9$
|514>   Q  0.6645  11.97$  8.11$  18.6$
|515>   Q  0.6645  11.31$  9.17$  17.66$
|516>   Q  -1.3290  11.44$  8.73$  18.38$
|517>   Q  0.6645  17.03$  9.51$  6.18$
|518>   Q  0.6645  17.92$  8.46$  7.02$
|519>   Q  -1.3290  17.23$  8.8$  6.62$
|520>   Q  0.6645  7.5$  8.5$  16.93$
|521>   Q  0.6645  8.81$  8.3$  16.32$
|522>   Q  -1.3290  8.25$  8.72$  16.74$
|523>   Q  0.6645  19.98$  19.18$  9.35$
|524>   Q  0.6645  18.79$  19.52$  8.52$
|525>   Q  -1.3290  19.33$  19.01$  8.85$
|526>   Q  0.6645  4.63$  2.57$  13.64$
|527>   Q  0.6645  3.87$  3.05$  12.5$
|528>   Q  -1.3290  3.94$  2.68$  13.25$
|529>   Q  0.6645  7.19$  17.7$  7.2$
|530>   Q  0.6645  8.47$  17.79$  8.16$
|531>   Q  -1.3290  8.05$  17.73$  7.42$
|532>   Q  0.6645  12.68$  5.42$  3.37$
|533>   Q  0.6645  11.69$  5.38$  2.2$
|534>   Q  -1.3290  12.29$  5.74$  2.69$
|535>   Q  0.6645  17.56$  2.62$  10.26$
|536>   Q  0.6645  16.14$  3.04$  9.89$
|537>   Q  -1.3290  16.94$  2.91$  9.74$
|538>   Q  0.6645  11.04$  1.78$  15.56$
|539>   Q  0.6645  10.74$  1.92$  14.16$
|540>   Q  -1.3290  11.02$  2.19$  14.87$
|541>   Q  0.6645  19.04$  15.41$  4.99$
|542>   Q  0.6645  18.15$  14.84$  6.11$
|543>   Q  -1.3290  18.42$  14.92$  5.3$
|544>   Q  0.6645  9.13$  14.28$  2.53$
|545>   Q  0.6645  9.85$  13.87$  1.3$
|546>   Q  -1.3290  9.8$  14.26$  2.02$
|547>   Q  0.6645  20.55$  11.81$  4.01$
|548>   Q  0.6645  19.59$  11.71$  2.8$
|549>   Q  -1.3290  20.34$  11.59$  3.21$
|550>   Q  0.6645  15.26$  19.04$  15.97$
|551>   Q  0.6645  16.76$  19.41$  15.76$
|552>   Q  -1.3290  16.11$  18.96$  16.01$
|553>   Q  0.6645  15.39$  7.6$  2.71$
|554>   Q  0.6645  14.06$  7.98$  2.05$
|555>   Q  -1.3290  14.68$  8.03$  2.61$
|556>   Q  0.6645  7.23$  13.07$  2.71$
|557>   Q  0.6645  6.12$  13.21$  1.81$
|558>   Q  -1.3290  6.66$  12.76$  2.22$
|559>   Q  0.6645  17.3$  4.9$  15.43$
|560>   Q  0.6645  17.81$  3.56$  15.17$
|561>   Q  -1.3290  17.85$  4.31$  15.52$
|562>   Q  0.6645  15.6$  19.05$  7.19$
|563>   Q  0.6645  14.05$  19.15$  7.37$
|564>   Q  -1.3290  14.84$  19.44$  7.3$
|565>   Q  0.6645  11.57$  9$  6.59$
|566>   Q  0.6645  11.77$  7.87$  7.65$
|567>   Q  -1.3290  11.35$  8.46$  7.2$
|568>   Q  0.6645  16.27$  4.42$  17.41$
|569>   Q  0.6645  16.23$  5.96$  17.64$
|570>   Q  -1.3290  15.91$  5.16$  17.59$
|571>   Q  0.6645  16.12$  6.7$  13.94$
|572>   Q  0.6645  14.84$  6.87$  14.84$
|573>   Q  -1.3290  15.54$  6.49$  14.52$
|574>   Q  0.6645  19.05$  18.31$  13.72$
|575>   Q  0.6645  18.54$  19.76$  13.7$
|576>   Q  -1.3290  19.09$  19.16$  13.85$
|577>   Q  0.6645  6.49$  17.26$  14.45$
|578>   Q  0.6645  6.27$  18.57$  13.78$
|579>   Q  -1.3290  6.06$  17.79$  13.98$
|580>   Q  0.6645  4$  4.59$  10.65$
|581>   Q  0.6645  3.01$  5.43$  11.53$
|582>   Q  -1.3290  3.29$  4.71$  11.11$
|583>   Q  0.6645  17.19$  12.69$  2.84$
|584>   Q  0.6645  18.51$  13.31$  3.42$
|585>   Q  -1.3290  18.02$  12.92$  2.8$
|586>   Q  0.6645  11.13$  0.68$  12.12$
|587>   Q  0.6645  10.62$  2.05$  11.7$
|588>   Q  -1.3290  10.7$  1.38$  12.21$
|589>   Q  0.6645  2.05$  6.14$  8.3$
|590>   Q  0.6645  3.49$  6.47$  8.9$
|591>   Q  -1.3290  2.8$  6.53$  8.38$
|592>   Q  0.6645  20.82$  14.6$  10.35$
|593>   Q  0.6645  22.19$  13.96$  9.96$
|594>   Q  -1.3290  21.52$  14.48$  9.86$
|595>   Q  0.6645  3.09$  13.2$  17.76$
|596>   Q  0.6645  3.96$  14.29$  17.17$
|597>   Q  -1.3290  3.25$  13.89$  17.29$
|598>   Q  0.6645  19.88$  17.27$  5.83$
|599>   Q  0.6645  20.01$  17.65$  7.42$
|600>   Q  -1.3290  19.97$  17.15$  6.7$
|601>   Q  0.6645  19.43$  12.72$  18.37$
|602>   Q  0.6645  18.95$  12.67$  16.97$
|603>   Q  -1.3290  19.32$  12.33$  17.65$
|604>   Q  0.6645  4.64$  10.88$  13.05$
|605>   Q  0.6645  3.72$  10.38$  14.01$
|606>   Q  -1.3290  4.16$  10.29$  13.36$
|607>   Q  0.6645  11.75$  20.56$  13.73$
|608>   Q  0.6645  11.87$  20.34$  12.19$
|609>   Q  -1.3290  12.11$  20.61$  12.96$
|610>   Q  0.6645  5.48$  12.56$  5.59$
|611>   Q  0.6645  6.07$  13.25$  4.32$
|612>   Q  -1.3290  5.51$  13.15$  4.95$
|613>   Q  0.6645  10.55$  3.43$  4.53$
|614>   Q  0.6645  10.27$  4.95$  4.37$
|615>   Q  -1.3290  10.45$  4.23$  4.79$
|616>   Q  0.6645  2.88$  3.46$  14.76$
|617>   Q  0.6645  2.8$  4.54$  15.85$
|618>   Q  -1.3290  2.56$  3.87$  15.43$
|619>   Q  0.6645  16.78$  9.76$  1.65$
|620>   Q  0.6645  17.04$  11.15$  1.15$
|621>   Q  -1.3290  16.58$  10.52$  1.43$
|622>   Q  0.6645  5.61$  15.81$  17.62$
|623>   Q  0.6645  6.7$  15.06$  16.97$
|624>   Q  -1.3290  5.9$  15.19$  17.14$
|625>   Q  0.6645  17.23$  8.35$  17.74$
|626>   Q  0.6645  17.96$  7.6$  18.69$
|627>   Q  -1.3290  17.41$  7.66$  18.14$
|628>   Q  0.6645  8.64$  20.79$  9.75$
|629>   Q  0.6645  9.77$  21.53$  8.82$
|630>   Q  -1.3290  9.28$  20.88$  9.14$
|631>   Q  0.6645  14.41$  3.4$  11.92$
|632>   Q  0.6645  13.96$  2.54$  10.67$
|633>   Q  -1.3290  14.08$  3.24$  11.15$
|634>   Q  0.6645  13.96$  14.98$  15.7$
|635>   Q  0.6645  13.99$  14.87$  17.26$
|636>   Q  -1.3290  13.98$  15.27$  16.5$
|637>   Q  0.6645  0.48$  14.21$  12.6$
|638>   Q  0.6645  0.71$  13.85$  14.03$
|639>   Q  -1.3290  0.33$  14.23$  13.4$
|640>   Q  0.6645  4.04$  14.35$  11.23$
|641>   Q  0.6645  4.62$  12.87$  11.2$
|642>   Q  -1.3290  4.23$  13.56$  10.91$
|643>   Q  0.6645  5.47$  6.91$  19.67$
|644>   Q  0.6645  6.99$  7.19$  19.33$
|645>   Q  -1.3290  6.28$  6.71$  19.49$
|646>   Q  0.6645  12.45$  16.79$  11.9$
|647>   Q  0.6645  12.66$  17.45$  13.23$
|648>   Q  -1.3290  12.2$  17.11$  12.64$
|649>   Q  0.6645  18.89$  14.42$  11.69$
|650>   Q  0.6645  20.1$  14.4$  12.44$
|651>   Q  -1.3290  19.62$  14.67$  11.84$
|652>   Q  0.6645  2.97$  11.6$  19.49$
|653>   Q  0.6645  2.04$  11.22$  18.32$
|654>   Q  -1.3290  2.77$  11.43$  18.7$
|655>   Q  0.6645  12.06$  1.02$  9.02$
|656>   Q  0.6645  10.89$  1.72$  8.26$
|657>   Q  -1.3290  11.36$  1.07$  8.5$
|658>   Q  0.6645  15.21$  8.79$  6.8$
|659>   Q  0.6645  13.75$  8.44$  6.21$
|660>   Q  -1.3290  14.37$  8.61$  6.81$
|661>   Q  0.6645  14.3$  15.1$  19.59$
|662>   Q  0.6645  13.07$  14.79$  18.87$
|663>   Q  -1.3290  13.85$  14.67$  19.05$
|664>   Q  0.6645  6.4$  16.43$  9.84$
|665>   Q  0.6645  5.52$  15.69$  8.8$
|666>   Q  -1.3290  5.69$  16.29$  9.37$
|667>   Q  0.6645  9.7$  8.62$  3.55$
|668>   Q  0.6645  8.99$  9.1$  2.24$
|669>   Q  -1.3290  9.63$  9$  2.8$
|670>   Q  0.6645  1.27$  6.78$  14.25$
|671>   Q  0.6645  2.53$  6.86$  15$
|672>   Q  -1.3290  2.03$  7.09$  14.37$
|673>   Q  0.6645  17.26$  13.45$  8.28$
|674>   Q  0.6645  16.98$  12.17$  9.16$
|675>   Q  -1.3290  16.82$  12.78$  8.56$
|676>   Q  0.6645  22.04$  10.19$  13.35$
|677>   Q  0.6645  21.08$  9.56$  14.63$
|678>   Q  -1.3290  21.34$  10.04$  13.92$
|679> *
|680> 
|681>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      9.550000   10.280000   11.840000
  H      8.640000   10.930000   11.790000
  H     10.190000   10.670000   12.570000
  C     10.280000   10.100000   10.510000
  H     11.000000    9.330000   10.760000
  H      9.680000    9.860000    9.670000
  C     11.080000   11.310000    9.960000
  H     10.420000   12.210000    9.910000
  H     11.190000   11.120000    8.910000
  C     12.380000   11.700000   10.650000
  H     13.000000   10.880000   11.000000
  H     12.030000   12.100000   11.600000
  O     13.110000   12.740000   10.040000
  H     13.440000   12.420000    9.170000
  O      9.000000    9.050000   12.130000
  H      8.340000    9.120000   12.880000
  O      8.210000    6.600000   10.740000
  H      8.350000    7.520000   10.850000
  H      8.550000    6.350000    9.810000
  O     12.800000    9.180000   12.810000
  H     12.570000    9.840000   13.440000
  H     12.300000    8.350000   13.020000
  O     12.070000   15.020000    9.090000
  H     12.610000   14.330000    9.580000
  H     12.610000   15.210000    8.280000
  O     15.120000    9.130000   11.290000
  H     14.920000    8.530000   10.540000
  H     14.300000    9.230000   11.850000
  O      7.340000   11.590000    8.550000
  H      7.600000   11.720000    7.620000
  H      7.790000   12.380000    8.800000
  O     14.510000   16.760000    8.060000
  H     15.290000   16.950000    7.510000
  H     14.700000   17.020000    8.950000
  O     17.330000   10.910000   10.880000
  H     18.120000   10.470000   11.090000
  H     16.640000   10.280000   11.080000
  O     16.960000    7.730000   12.600000
  H     16.140000    7.950000   12.130000
  H     17.650000    8.400000   12.400000
  O      8.220000   12.520000    6.160000
  H      8.180000   13.470000    6.340000
  H      9.170000   12.410000    6.110000
  O      6.290000    8.410000   13.690000
  H      6.310000    7.830000   12.950000
  H      5.530000    8.960000   13.460000
  O      8.610000    4.650000   12.710000
  H      9.200000    4.830000   13.450000
  H      8.400000    5.470000   12.320000
  O     15.180000    6.740000    9.250000
  H     14.460000    6.210000    9.730000
  H     14.840000    7.180000    8.470000
  O     14.510000   14.150000    6.530000
  H     13.600000   14.400000    6.300000
  H     14.830000   14.880000    7.050000
  O      5.870000   12.300000   13.060000
  H      6.630000   11.990000   13.610000
  H      5.470000   13.050000   13.490000
  O     11.390000   11.790000    6.120000
  H     11.490000   11.460000    5.260000
  H     12.310000   11.790000    6.510000
  O     12.300000   17.940000    6.720000
  H     12.410000   17.770000    5.820000
  H     12.970000   17.460000    7.180000
  O      9.010000    6.140000    8.190000
  H      8.560000    5.720000    7.460000
  H      9.820000    6.550000    7.860000
  O     12.990000   11.420000   14.670000
  H     12.800000   12.320000   14.380000
  H     12.970000   11.450000   15.630000
  O     11.090000    9.440000   15.850000
  H     11.860000    9.040000   15.490000
  H     11.010000   10.230000   15.330000
  O      4.470000   11.430000    7.210000
  H      5.260000   11.250000    7.740000
  H      4.150000   12.330000    7.610000
  O     11.350000    6.690000   12.870000
  H     11.400000    6.240000   13.740000
  H     10.520000    7.190000   12.850000
  O     11.840000   14.560000    6.100000
  H     11.560000   13.670000    5.900000
  H     11.870000   15.100000    5.280000
  O      8.370000   13.890000    9.740000
  H      8.610000   13.670000   10.650000
  H      8.810000   14.700000    9.650000
  O      7.940000   11.170000   14.730000
  H      7.550000   10.590000   15.430000
  H      8.610000   11.770000   15.300000
  O      6.850000    9.930000    5.540000
  H      7.270000   10.770000    5.370000
  H      7.330000    9.560000    6.280000
  O     13.900000   11.560000    6.880000
  H     14.530000   12.300000    6.860000
  H     14.410000   10.740000    6.960000
  O      5.790000   14.570000    7.730000
  H      6.050000   14.530000    6.840000
  H      6.460000   14.080000    8.240000
  O     15.690000   10.450000   14.530000
  H     15.740000    9.550000   14.210000
  H     14.780000   10.720000   14.440000
  O      5.750000    5.500000   12.190000
  H      6.260000    5.610000   11.370000
  H      4.910000    5.900000   12.010000
  O      8.470000    9.220000    7.650000
  H      9.400000    9.130000    7.860000
  H      8.200000   10.010000    8.130000
  O     14.470000   14.570000   11.490000
  H     14.180000   13.850000   10.920000
  H     15.390000   14.370000   11.600000
  O     10.500000   17.260000    9.510000
  H     11.030000   16.480000    9.450000
  H     10.920000   17.740000    8.810000
  Q     20.310000   11.730000   13.960000
  Q     20.600000   13.270000   14.080000
  Q     20.120000   12.570000   14.040000
  Q     12.230000    7.550000   21.060000
  Q     11.370000    6.520000   20.390000
  Q     12.100000    6.840000   20.660000
  Q      4.650000    7.060000    5.460000
  Q      4.050000    6.260000    6.620000
  Q      4.670000    6.470000    6.070000
  Q     19.680000    7.810000    4.150000
  Q     18.510000    7.650000    5.110000
  Q     18.970000    7.460000    4.440000
  Q      0.220000   12.750000    6.530000
  Q      1.840000   12.790000    6.850000
  Q      1.060000   12.520000    6.520000
  Q      9.530000   14.910000   13.380000
  Q     10.580000   16.000000   13.330000
  Q     10.150000   15.370000   13.710000
  Q      5.250000    6.530000    1.670000
  Q      4.550000    7.510000    2.690000
  Q      4.800000    7.230000    1.930000
  Q     13.810000    1.880000   13.960000
  Q     13.690000    0.470000   13.390000
  Q     14.060000    1.100000   13.800000
  Q     13.400000   19.300000   17.410000
  Q     12.910000   19.100000   15.990000
  Q     13.330000   19.480000   16.580000
  Q     14.020000    1.650000    8.850000
  Q     14.220000    0.470000    9.950000
  Q     13.840000    1.160000    9.570000
  Q     10.000000   15.050000    6.420000
  Q      8.780000   15.910000    6.640000
  Q      9.180000   15.260000    6.340000
  Q     10.060000    3.660000    8.540000
  Q     10.240000    4.120000    7.040000
  Q     10.160000    3.550000    7.670000
  Q      6.070000    4.940000   13.790000
  Q      6.950000    3.840000   14.320000
  Q      6.450000    4.500000   14.400000
  Q      7.750000   17.730000    3.820000
  Q      6.370000   17.880000    3.300000
  Q      7.140000   17.550000    3.290000
  Q     11.410000    4.360000   15.490000
  Q     12.130000    5.570000   16.120000
  Q     11.720000    5.160000   15.510000
  Q     17.290000    6.280000   11.350000
  Q     16.670000    5.410000   10.400000
  Q     17.310000    5.630000   10.860000
  Q     18.370000    4.000000   11.430000
  Q     19.310000    3.090000   12.220000
  Q     18.590000    3.270000   11.840000
  Q     15.310000   16.350000    3.420000
  Q     16.360000   15.190000    3.550000
  Q     16.010000   15.890000    3.200000
  Q     19.310000    4.460000    8.280000
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  Q      7.020000    8.100000    7.850000
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  Q      6.890000    4.810000   19.910000
  Q      8.140000    4.820000   20.600000
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  Q      7.710000   14.910000    3.870000
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  Q     17.870000   10.660000   17.300000
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  Q     16.580000   10.520000    1.430000
  Q      5.610000   15.810000   17.620000
  Q      6.700000   15.060000   16.970000
  Q      5.900000   15.190000   17.140000
  Q     17.230000    8.350000   17.740000
  Q     17.960000    7.600000   18.690000
  Q     17.410000    7.660000   18.140000
  Q      8.640000   20.790000    9.750000
  Q      9.770000   21.530000    8.820000
  Q      9.280000   20.880000    9.140000
  Q     14.410000    3.400000   11.920000
  Q     13.960000    2.540000   10.670000
  Q     14.080000    3.240000   11.150000
  Q     13.960000   14.980000   15.700000
  Q     13.990000   14.870000   17.260000
  Q     13.980000   15.270000   16.500000
  Q      0.480000   14.210000   12.600000
  Q      0.710000   13.850000   14.030000
  Q      0.330000   14.230000   13.400000
  Q      4.040000   14.350000   11.230000
  Q      4.620000   12.870000   11.200000
  Q      4.230000   13.560000   10.910000
  Q      5.470000    6.910000   19.670000
  Q      6.990000    7.190000   19.330000
  Q      6.280000    6.710000   19.490000
  Q     12.450000   16.790000   11.900000
  Q     12.660000   17.450000   13.230000
  Q     12.200000   17.110000   12.640000
  Q     18.890000   14.420000   11.690000
  Q     20.100000   14.400000   12.440000
  Q     19.620000   14.670000   11.840000
  Q      2.970000   11.600000   19.490000
  Q      2.040000   11.220000   18.320000
  Q      2.770000   11.430000   18.700000
  Q     12.060000    1.020000    9.020000
  Q     10.890000    1.720000    8.260000
  Q     11.360000    1.070000    8.500000
  Q     15.210000    8.790000    6.800000
  Q     13.750000    8.440000    6.210000
  Q     14.370000    8.610000    6.810000
  Q     14.300000   15.100000   19.590000
  Q     13.070000   14.790000   18.870000
  Q     13.850000   14.670000   19.050000
  Q      6.400000   16.430000    9.840000
  Q      5.520000   15.690000    8.800000
  Q      5.690000   16.290000    9.370000
  Q      9.700000    8.620000    3.550000
  Q      8.990000    9.100000    2.240000
  Q      9.630000    9.000000    2.800000
  Q      1.270000    6.780000   14.250000
  Q      2.530000    6.860000   15.000000
  Q      2.030000    7.090000   14.370000
  Q     17.260000   13.450000    8.280000
  Q     16.980000   12.170000    9.160000
  Q     16.820000   12.780000    8.560000
  Q     22.040000   10.190000   13.350000
  Q     21.080000    9.560000   14.630000
  Q     21.340000   10.040000   13.920000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   18.046885   19.426385   22.374357
   1 H     1.0000    0     1.008   16.327234   20.654707   22.279871
   2 H     1.0000    0     1.008   19.256309   20.163378   23.753858
   3 C     6.0000    0    12.011   19.426385   19.086234   19.861022
   4 H     1.0000    0     1.008   20.786987   17.631145   20.333453
   5 H     1.0000    0     1.008   18.292549   18.632700   18.273652
   6 C     6.0000    0    12.011   20.938166   21.372803   18.821672
   7 H     1.0000    0     1.008   19.690946   23.073556   18.727186
   8 H     1.0000    0     1.008   21.146035   21.013755   16.837460
   9 C     6.0000    0    12.011   23.394810   22.109796   20.125583
  10 H     1.0000    0     1.008   24.566440   20.560220   20.786987
  11 H     1.0000    0     1.008   22.733405   22.865686   21.920823
  12 O     8.0000    0    15.999   24.774310   24.075111   18.972850
  13 H     1.0000    0     1.008   25.397919   23.470399   17.328789
  14 O     8.0000    0    15.999   17.007535   17.102022   22.922378
  15 H     1.0000    0     1.008   15.760316   17.234302   24.339673
  16 O     8.0000    0    15.999   15.514652   12.472192   20.295659
  17 H     1.0000    0     1.008   15.779213   14.210741   20.503529
  18 H     1.0000    0     1.008   16.157158   11.999761   18.538213
  19 O     8.0000    0    15.999   24.188495   17.347686   24.207392
  20 H     1.0000    0     1.008   23.753858   18.594905   25.397919
  21 H     1.0000    0     1.008   23.243631   15.779213   24.604234
  22 O     8.0000    0    15.999   22.808994   28.383687   17.177611
  23 H     1.0000    0     1.008   23.829447   27.079775   18.103576
  24 H     1.0000    0     1.008   23.829447   28.742734   15.646932
  25 O     8.0000    0    15.999   28.572659   17.253200   21.335008
  26 H     1.0000    0     1.008   28.194714   16.119364   19.917713
  27 H     1.0000    0     1.008   27.023084   17.442172   22.393255
  28 O     8.0000    0    15.999   13.870590   21.901926   16.157158
  29 H     1.0000    0     1.008   14.361919   22.147590   14.399713
  30 H     1.0000    0     1.008   14.720967   23.394810   16.629590
  31 O     8.0000    0    15.999   27.419926   31.671810   15.231193
  32 H     1.0000    0     1.008   28.893913   32.030858   14.191843
  33 H     1.0000    0     1.008   27.778974   32.163139   16.913049
  34 O     8.0000    0    15.999   32.748954   20.616912   20.560220
  35 H     1.0000    0     1.008   34.241838   19.785433   20.957063
  36 H     1.0000    0     1.008   31.445043   19.426385   20.938166
  37 O     8.0000    0    15.999   32.049755   14.607583   23.810549
  38 H     1.0000    0     1.008   30.500180   15.023323   22.922378
  39 H     1.0000    0     1.008   33.353666   15.873700   23.432604
  40 O     8.0000    0    15.999   15.533549   23.659371   11.640713
  41 H     1.0000    0     1.008   15.457960   25.454611   11.980864
  42 H     1.0000    0     1.008   17.328789   23.451501   11.546227
  43 O     8.0000    0    15.999   11.886377   15.892597   25.870351
  44 H     1.0000    0     1.008   11.924172   14.796556   24.471953
  45 H     1.0000    0     1.008   10.450186   16.931946   25.435714
  46 O     8.0000    0    15.999   16.270542    8.787227   24.018419
  47 H     1.0000    0     1.008   17.385480    9.127377   25.416817
  48 H     1.0000    0     1.008   15.873700   10.336802   23.281426
  49 O     8.0000    0    15.999   28.686043   12.736754   17.479967
  50 H     1.0000    0     1.008   27.325440   11.735199   18.387035
  51 H     1.0000    0     1.008   28.043536   13.568234   16.005980
  52 O     8.0000    0    15.999   27.419926   26.739625   12.339912
  53 H     1.0000    0     1.008   25.700275   27.212056   11.905275
  54 H     1.0000    0     1.008   28.024639   28.119125   13.322569
  55 O     8.0000    0    15.999   11.092692   23.243631   24.679823
  56 H     1.0000    0     1.008   12.528884   22.657816   25.719173
  57 H     1.0000    0     1.008   10.336802   24.660926   25.492406
  58 O     8.0000    0    15.999   21.523981   22.279871   11.565124
  59 H     1.0000    0     1.008   21.712953   21.656261    9.939959
  60 H     1.0000    0     1.008   23.262529   22.279871   12.302117
  61 O     8.0000    0    15.999   23.243631   33.901687   12.698960
  62 H     1.0000    0     1.008   23.451501   33.580433   10.998206
  63 H     1.0000    0     1.008   24.509748   32.994618   13.568234
  64 O     8.0000    0    15.999   17.026432   11.602918   15.476857
  65 H     1.0000    0     1.008   16.176056   10.809233   14.097357
  66 H     1.0000    0     1.008   18.557111   12.377706   14.853247
  67 O     8.0000    0    15.999   24.547542   21.580672   27.722282
  68 H     1.0000    0     1.008   24.188495   23.281426   27.174262
  69 H     1.0000    0     1.008   24.509748   21.637364   29.536419
  70 O     8.0000    0    15.999   20.957063   17.839015   29.952159
  71 H     1.0000    0     1.008   22.412152   17.083124   29.271858
  72 H     1.0000    0     1.008   20.805885   19.331898   28.969502
  73 O     8.0000    0    15.999    8.447076   21.599570   13.624925
  74 H     1.0000    0     1.008    9.939959   21.259419   14.626480
  75 H     1.0000    0     1.008    7.842363   23.300323   14.380816
  76 O     8.0000    0    15.999   21.448392   12.642268   24.320775
  77 H     1.0000    0     1.008   21.542878   11.791891   25.964837
  78 H     1.0000    0     1.008   19.879919   13.587131   24.282981
  79 O     8.0000    0    15.999   22.374357   27.514413   11.527329
  80 H     1.0000    0     1.008   21.845234   25.832556   11.149384
  81 H     1.0000    0     1.008   22.431049   28.534865    9.977754
  82 O     8.0000    0    15.999   15.817008   26.248296   18.405933
  83 H     1.0000    0     1.008   16.270542   25.832556   20.125583
  84 H     1.0000    0     1.008   16.648487   27.778974   18.235857
  85 O     8.0000    0    15.999   15.004426   21.108241   27.835666
  86 H     1.0000    0     1.008   14.267432   20.012200   29.158474
  87 H     1.0000    0     1.008   16.270542   22.242077   28.912810
  88 O     8.0000    0    15.999   12.944624   18.764981   10.469083
  89 H     1.0000    0     1.008   13.738309   20.352350   10.147829
  90 H     1.0000    0     1.008   13.851693   18.065782   11.867480
  91 O     8.0000    0    15.999   26.267193   21.845234   13.001316
  92 H     1.0000    0     1.008   27.457721   23.243631   12.963521
  93 H     1.0000    0     1.008   27.230954   20.295659   13.152494
  94 O     8.0000    0    15.999   10.941514   27.533310   14.607583
  95 H     1.0000    0     1.008   11.432843   27.457721   12.925727
  96 H     1.0000    0     1.008   12.207631   26.607344   15.571343
  97 O     8.0000    0    15.999   29.649803   19.747638   27.457721
  98 H     1.0000    0     1.008   29.744289   18.046885   26.853008
  99 H     1.0000    0     1.008   27.930152   20.257864   27.287645
 100 O     8.0000    0    15.999   10.865925   10.393494   23.035762
 101 H     1.0000    0     1.008   11.829686   10.601364   21.486186
 102 H     1.0000    0     1.008    9.278555   11.149384   22.695611
 103 O     8.0000    0    15.999   16.005980   17.423275   14.456405
 104 H     1.0000    0     1.008   17.763426   17.253200   14.853247
 105 H     1.0000    0     1.008   15.495754   18.916159   15.363473
 106 O     8.0000    0    15.999   27.344337   27.533310   21.712953
 107 H     1.0000    0     1.008   26.796317   26.172707   20.635809
 108 H     1.0000    0     1.008   29.082885   27.155365   21.920823
 109 O     8.0000    0    15.999   19.842124   32.616673   17.971296
 110 H     1.0000    0     1.008   20.843679   31.142687   17.857912
 111 H     1.0000    0     1.008   20.635809   33.523742   16.648487
 112 Q     0.6645    0     0.000   38.380338   22.166488   26.380577
 113 Q     0.6645    0     0.000   38.928358   25.076666   26.607344
 114 Q    -1.3290    0     0.000   38.021290   23.753858   26.531755
 115 Q     0.6645    0     0.000   23.111351   14.267432   39.797632
 116 Q     0.6645    0     0.000   21.486186   12.321014   38.531516
 117 Q    -1.3290    0     0.000   22.865686   12.925727   39.041742
 118 Q     0.6645    0     0.000    8.787227   13.341467   10.317905
 119 Q     0.6645    0     0.000    7.653391   11.829686   12.509987
 120 Q    -1.3290    0     0.000    8.825021   12.226528   11.470638
 121 Q     0.6645    0     0.000   37.189810   14.758761    7.842363
 122 Q     0.6645    0     0.000   34.978831   14.456405    9.656501
 123 Q    -1.3290    0     0.000   35.848105   14.097357    8.390384
 124 Q     0.6645    0     0.000    0.415740   24.094008   12.339912
 125 Q     0.6645    0     0.000    3.477096   24.169597   12.944624
 126 Q    -1.3290    0     0.000    2.003110   23.659371   12.321014
 127 Q     0.6645    0     0.000   18.009090   28.175817   25.284536
 128 Q     0.6645    0     0.000   19.993302   30.235618   25.190049
 129 Q    -1.3290    0     0.000   19.180720   29.045091   25.908145
 130 Q     0.6645    0     0.000    9.921062   12.339912    3.155843
 131 Q     0.6645    0     0.000    8.598254   14.191843    5.083363
 132 Q    -1.3290    0     0.000    9.070685   13.662720    3.647171
 133 Q     0.6645    0     0.000   26.097118    3.552685   26.380577
 134 Q     0.6645    0     0.000   25.870351    0.888171   25.303433
 135 Q    -1.3290    0     0.000   26.569549    2.078699   26.078221
 136 Q     0.6645    0     0.000   25.322330   36.471714   32.900132
 137 Q     0.6645    0     0.000   24.396364   36.093769   30.216721
 138 Q    -1.3290    0     0.000   25.190049   36.811865   31.331659
 139 Q     0.6645    0     0.000   26.493960    3.118048   16.724076
 140 Q     0.6645    0     0.000   26.871906    0.888171   18.802775
 141 Q    -1.3290    0     0.000   26.153810    2.192082   18.084679
 142 Q     0.6645    0     0.000   18.897261   28.440378   12.132042
 143 Q     0.6645    0     0.000   16.591795   30.065543   12.547782
 144 Q    -1.3290    0     0.000   17.347686   28.837221   11.980864
 145 Q     0.6645    0     0.000   19.010645    6.916398   16.138261
 146 Q     0.6645    0     0.000   19.350796    7.785672   13.303672
 147 Q    -1.3290    0     0.000   19.199618    6.708528   14.494199
 148 Q     0.6645    0     0.000   11.470638    9.335247   26.059323
 149 Q     0.6645    0     0.000   13.133597    7.256548   27.060878
 150 Q    -1.3290    0     0.000   12.188734    8.503768   27.212056
 151 Q     0.6645    0     0.000   14.645378   33.504844    7.218754
 152 Q     0.6645    0     0.000   12.037555   33.788303    6.236096
 153 Q    -1.3290    0     0.000   13.492645   33.164694    6.217199
 154 Q     0.6645    0     0.000   21.561775    8.239206   29.271858
 155 Q     0.6645    0     0.000   22.922378   10.525775   30.462385
 156 Q    -1.3290    0     0.000   22.147590    9.750987   29.309652
 157 Q     0.6645    0     0.000   32.673365   11.867480   21.448392
 158 Q     0.6645    0     0.000   31.501735   10.223418   19.653152
 159 Q    -1.3290    0     0.000   32.711159   10.639158   20.522426
 160 Q     0.6645    0     0.000   34.714269    7.558905   21.599570
 161 Q     0.6645    0     0.000   36.490612    5.839254   23.092453
 162 Q    -1.3290    0     0.000   35.130009    6.179404   22.374357
 163 Q     0.6645    0     0.000   28.931707   30.897022    6.462863
 164 Q     0.6645    0     0.000   30.915920   28.704940    6.708528
 165 Q    -1.3290    0     0.000   30.254515   30.027748    6.047124
 166 Q     0.6645    0     0.000   36.490612    8.428179   15.646932
 167 Q     0.6645    0     0.000   35.337879   10.204521   17.744528
 168 Q    -1.3290    0     0.000   36.433920    9.694295   16.724076
 169 Q     0.6645    0     0.000   24.075111   23.621577   -0.340151
 170 Q     0.6645    0     0.000   24.793207   23.678268    2.551130
 171 Q    -1.3290    0     0.000   23.980625   23.961727    1.228322
 172 Q     0.6645    0     0.000   18.670494    7.634494   21.637364
 173 Q     0.6645    0     0.000   21.448392    7.728980   20.749193
 174 Q    -1.3290    0     0.000   19.879919    7.275446   20.711398
 175 Q     0.6645    0     0.000    9.165172   18.160268    3.703863
 176 Q     0.6645    0     0.000   10.412391   20.881474    3.382610
 177 Q    -1.3290    0     0.000    9.524220   19.539768    2.966870
 178 Q     0.6645    0     0.000   25.001077   19.879919   33.467050
 179 Q     0.6645    0     0.000   23.545988   22.279871   34.166249
 180 Q    -1.3290    0     0.000   24.528645   21.429494   33.296974
 181 Q     0.6645    0     0.000   27.287645   20.314556    5.310130
 182 Q     0.6645    0     0.000   24.963282   20.919268    7.029781
 183 Q    -1.3290    0     0.000   26.097118   21.202727    5.895946
 184 Q     0.6645    0     0.000   10.960412   14.154049   13.662720
 185 Q     0.6645    0     0.000   13.265877   15.306782   14.834350
 186 Q    -1.3290    0     0.000   11.754097   14.720967   14.834350
 187 Q     0.6645    0     0.000   33.504844   32.748954    7.218754
 188 Q     0.6645    0     0.000   33.599331   35.583543    6.557350
 189 Q    -1.3290    0     0.000   33.807201   34.279632    7.483315
 190 Q     0.6645    0     0.000   16.365028   12.698960   10.147829
 191 Q     0.6645    0     0.000   17.952398   14.569788   11.206076
 192 Q    -1.3290    0     0.000   17.612248   13.568234   10.110035
 193 Q     0.6645    0     0.000   12.547782   10.393494   11.735199
 194 Q     0.6645    0     0.000   14.324124    8.711637   10.223418
 195 Q    -1.3290    0     0.000   13.927282    9.921062   11.168281
 196 Q     0.6645    0     0.000   10.091138   27.703385   28.931707
 197 Q     0.6645    0     0.000    7.634494   27.967947   27.249851
 198 Q    -1.3290    0     0.000    9.089583   27.401029   27.703385
 199 Q     0.6645    0     0.000   23.394810   11.451740   17.007535
 200 Q     0.6645    0     0.000   24.849899   11.300562   14.286330
 201 Q    -1.3290    0     0.000   23.640474   11.584021   15.344576
 202 Q     0.6645    0     0.000    1.908623   22.695611   22.317666
 203 Q     0.6645    0     0.000    4.081808   24.056214   21.051549
 204 Q    -1.3290    0     0.000    2.532233   23.791652   21.353905
 205 Q     0.6645    0     0.000   19.823227   34.770961   34.789858
 206 Q     0.6645    0     0.000   20.409042   32.975721   32.692262
 207 Q    -1.3290    0     0.000   19.464179   33.844995   33.618228
 208 Q     0.6645    0     0.000   20.522426   35.224495   19.936611
 209 Q     0.6645    0     0.000   19.842124   37.907906   19.275207
 210 Q    -1.3290    0     0.000   20.616912   36.792968   20.106686
 211 Q     0.6645    0     0.000   25.038871   19.898816   37.416577
 212 Q     0.6645    0     0.000   26.834111   19.388590   39.476379
 213 Q    -1.3290    0     0.000   25.889248   20.314556   38.588208
 214 Q     0.6645    0     0.000   26.286091   10.053343   33.296974
 215 Q     0.6645    0     0.000   24.339673   11.130487   35.224495
 216 Q    -1.3290    0     0.000   24.831001   10.695850   33.807201
 217 Q     0.6645    0     0.000   13.020213    9.089583   37.624447
 218 Q     0.6645    0     0.000   15.382371    9.108480   38.928358
 219 Q    -1.3290    0     0.000   13.983973    8.579357   38.663797
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 281 Q     0.6645    0     0.000   19.974405   30.027748   35.640235
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 286 Q     0.6645    0     0.000   16.818563   25.322330   37.019735
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 289 Q     0.6645    0     0.000   36.226050   28.818324   14.834350
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 293 Q     0.6645    0     0.000   10.261213   26.002632   38.550413
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 313 Q     0.6645    0     0.000   39.665352   29.196269   12.434398
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 368 Q     0.6645    0     0.000   19.180720    9.221864   39.929913
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 389 Q     0.6645    0     0.000   35.205598   30.556872   24.755412
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 398 Q     0.6645    0     0.000   34.279632   31.388351   21.108241
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 401 Q     0.6645    0     0.000   21.826337   25.038871   36.849660
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 446 Q     0.6645    0     0.000   12.018658   41.007057   19.067337
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 461 Q     0.6645    0     0.000   32.389906   23.640474   21.561775
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 468 Q    -1.3290    0     0.000   27.930152    4.837699   13.549336
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 470 Q     0.6645    0     0.000   13.152494    5.026672   13.643823
 471 Q    -1.3290    0     0.000   11.810788    5.518000   14.286330
 472 Q     0.6645    0     0.000   11.527329    9.467528   31.123789
 473 Q     0.6645    0     0.000   11.829686   10.865925   33.750509
 474 Q    -1.3290    0     0.000   11.791891    9.618706   32.711159
 475 Q     0.6645    0     0.000   25.738070    7.369932    9.486425
 476 Q     0.6645    0     0.000   23.545988    7.823466   11.395049
 477 Q    -1.3290    0     0.000   25.076666    7.785672   10.941514
 478 Q     0.6645    0     0.000   18.481522    7.124268   33.788303
 479 Q     0.6645    0     0.000   16.081569    8.787227   33.731611
 480 Q    -1.3290    0     0.000   17.650042    8.522665   33.769406
 481 Q     0.6645    0     0.000   22.223179   15.628035    8.749432
 482 Q     0.6645    0     0.000   24.566440   16.591795    7.445521
 483 Q    -1.3290    0     0.000   23.394810   16.648487    8.541562
 484 Q     0.6645    0     0.000   20.295659   29.914365    6.254994
 485 Q     0.6645    0     0.000   19.842124   32.276522    7.842363
 486 Q    -1.3290    0     0.000   20.673604   30.953714    7.369932
 487 Q     0.6645    0     0.000   22.620022   15.325679   35.148906
 488 Q     0.6645    0     0.000   21.372803   17.328789   33.372564
 489 Q    -1.3290    0     0.000   21.618467   16.497309   34.733166
 490 Q     0.6645    0     0.000   32.182036   17.971296   11.678508
 491 Q     0.6645    0     0.000   33.863892   15.987083   13.265877
 492 Q    -1.3290    0     0.000   32.559981   16.629590   12.509987
 493 Q     0.6645    0     0.000   14.172946   16.062672   31.993063
 494 Q     0.6645    0     0.000   16.648487   15.684727   30.840331
 495 Q    -1.3290    0     0.000   15.590241   16.478412   31.634015
 496 Q     0.6645    0     0.000   37.756728   36.244947   17.668939
 497 Q     0.6645    0     0.000   35.507954   36.887454   16.100467
 498 Q    -1.3290    0     0.000   36.528406   35.923694   16.724076
 499 Q     0.6645    0     0.000    8.749432    4.856596   25.775864
 500 Q     0.6645    0     0.000    7.313240    5.763665   23.621577
 501 Q    -1.3290    0     0.000    7.445521    5.064466   25.038871
 502 Q     0.6645    0     0.000   13.587131   33.448153   13.606028
 503 Q     0.6645    0     0.000   16.005980   33.618228   15.420165
 504 Q    -1.3290    0     0.000   15.212295   33.504844   14.021768
 505 Q     0.6645    0     0.000   23.961727   10.242316    6.368377
 506 Q     0.6645    0     0.000   22.090899   10.166727    4.157397
 507 Q    -1.3290    0     0.000   23.224734   10.847028    5.083363
 508 Q     0.6645    0     0.000   33.183591    4.951082   19.388590
 509 Q     0.6645    0     0.000   30.500180    5.744767   18.689391
 510 Q    -1.3290    0     0.000   32.011961    5.499103   18.405933
 511 Q     0.6645    0     0.000   20.862577    3.363713   29.404139
 512 Q     0.6645    0     0.000   20.295659    3.628274   26.758522
 513 Q    -1.3290    0     0.000   20.824782    4.138500   28.100228
 514 Q     0.6645    0     0.000   35.980386   29.120680    9.429733
 515 Q     0.6645    0     0.000   34.298529   28.043536   11.546227
 516 Q    -1.3290    0     0.000   34.808755   28.194714   10.015549
 517 Q     0.6645    0     0.000   17.253200   26.985289    4.781007
 518 Q     0.6645    0     0.000   18.613802   26.210501    2.456644
 519 Q    -1.3290    0     0.000   18.519316   26.947495    3.817247
 520 Q     0.6645    0     0.000   38.833872   22.317666    7.577802
 521 Q     0.6645    0     0.000   37.019735   22.128693    5.291233
 522 Q    -1.3290    0     0.000   38.437030   21.901926    6.066021
 523 Q     0.6645    0     0.000   28.837221   35.980386   30.178926
 524 Q     0.6645    0     0.000   31.671810   36.679584   29.782084
 525 Q    -1.3290    0     0.000   30.443488   35.829207   30.254515
 526 Q     0.6645    0     0.000   29.082885   14.361919    5.121158
 527 Q     0.6645    0     0.000   26.569549   15.080015    3.873939
 528 Q    -1.3290    0     0.000   27.741180   15.174501    4.932185
 529 Q     0.6645    0     0.000   13.662720   24.698721    5.121158
 530 Q     0.6645    0     0.000   11.565124   24.963282    3.420404
 531 Q    -1.3290    0     0.000   12.585576   24.112905    4.195192
 532 Q     0.6645    0     0.000   32.692262    9.259658   29.158474
 533 Q     0.6645    0     0.000   33.656022    6.727425   28.667145
 534 Q    -1.3290    0     0.000   33.731611    8.144720   29.328550
 535 Q     0.6645    0     0.000   29.479728   35.999283   13.587131
 536 Q     0.6645    0     0.000   26.550652   36.188255   13.927282
 537 Q    -1.3290    0     0.000   28.043536   36.736276   13.795001
 538 Q     0.6645    0     0.000   21.864131   17.007535   12.453295
 539 Q     0.6645    0     0.000   22.242077   14.872145   14.456405
 540 Q    -1.3290    0     0.000   21.448392   15.987083   13.606028
 541 Q     0.6645    0     0.000   30.745844    8.352590   32.900132
 542 Q     0.6645    0     0.000   30.670255   11.262768   33.334769
 543 Q    -1.3290    0     0.000   30.065543    9.750987   33.240283
 544 Q     0.6645    0     0.000   30.462385   12.661165   26.342782
 545 Q     0.6645    0     0.000   28.043536   12.982419   28.043536
 546 Q    -1.3290    0     0.000   29.366344   12.264323   27.438823
 547 Q     0.6645    0     0.000   35.999283   34.600886   25.927043
 548 Q     0.6645    0     0.000   35.035523   37.340988   25.889248
 549 Q    -1.3290    0     0.000   36.074872   36.207153   26.172707
 550 Q     0.6645    0     0.000   12.264323   32.616673   27.306543
 551 Q     0.6645    0     0.000   11.848583   35.092214   26.040426
 552 Q    -1.3290    0     0.000   11.451740   33.618228   26.418371
 553 Q     0.6645    0     0.000    7.558905    8.673843   20.125583
 554 Q     0.6645    0     0.000    5.688076   10.261213   21.788542
 555 Q    -1.3290    0     0.000    6.217199    8.900610   20.994857
 556 Q     0.6645    0     0.000   32.484392   23.980625    5.366822
 557 Q     0.6645    0     0.000   34.978831   25.152255    6.462863
 558 Q    -1.3290    0     0.000   34.052865   24.415262    5.291233
 559 Q     0.6645    0     0.000   21.032652    1.285014   22.903481
 560 Q     0.6645    0     0.000   20.068892    3.873939   22.109796
 561 Q    -1.3290    0     0.000   20.220070    2.607822   23.073556
 562 Q     0.6645    0     0.000    3.873939   11.602918   15.684727
 563 Q     0.6645    0     0.000    6.595144   12.226528   16.818563
 564 Q    -1.3290    0     0.000    5.291233   12.339912   15.835905
 565 Q     0.6645    0     0.000   39.344098   27.590002   19.558665
 566 Q     0.6645    0     0.000   41.933023   26.380577   18.821672
 567 Q    -1.3290    0     0.000   40.666906   27.363234   18.632700
 568 Q     0.6645    0     0.000    5.839254   24.944385   33.561536
 569 Q     0.6645    0     0.000    7.483315   27.004186   32.446598
 570 Q    -1.3290    0     0.000    6.141610   26.248296   32.673365
 571 Q     0.6645    0     0.000   37.567756   32.635570   11.017103
 572 Q     0.6645    0     0.000   37.813420   33.353666   14.021768
 573 Q    -1.3290    0     0.000   37.737831   32.408803   12.661165
 574 Q     0.6645    0     0.000   36.717379   24.037316   34.714269
 575 Q     0.6645    0     0.000   35.810310   23.942830   32.068652
 576 Q    -1.3290    0     0.000   36.509509   23.300323   33.353666
 577 Q     0.6645    0     0.000    8.768329   20.560220   24.660926
 578 Q     0.6645    0     0.000    7.029781   19.615357   26.475063
 579 Q    -1.3290    0     0.000    7.861261   19.445282   25.246741
 580 Q     0.6645    0     0.000   22.204282   38.852769   25.945940
 581 Q     0.6645    0     0.000   22.431049   38.437030   23.035762
 582 Q    -1.3290    0     0.000   22.884583   38.947256   24.490851
 583 Q     0.6645    0     0.000   10.355699   23.734960   10.563569
 584 Q     0.6645    0     0.000   11.470638   25.038871    8.163617
 585 Q    -1.3290    0     0.000   10.412391   24.849899    9.354144
 586 Q     0.6645    0     0.000   19.936611    6.481761    8.560459
 587 Q     0.6645    0     0.000   19.407487    9.354144    8.258103
 588 Q    -1.3290    0     0.000   19.747638    7.993542    9.051788
 589 Q     0.6645    0     0.000    5.442411    6.538452   27.892358
 590 Q     0.6645    0     0.000    5.291233    8.579357   29.952159
 591 Q    -1.3290    0     0.000    4.837699    7.313240   29.158474
 592 Q     0.6645    0     0.000   31.709605   18.443727    3.118048
 593 Q     0.6645    0     0.000   32.200933   21.070446    2.173185
 594 Q    -1.3290    0     0.000   31.331659   19.879919    2.702308
 595 Q     0.6645    0     0.000   10.601364   29.876570   33.296974
 596 Q     0.6645    0     0.000   12.661165   28.459276   32.068652
 597 Q    -1.3290    0     0.000   11.149384   28.704940   32.389906
 598 Q     0.6645    0     0.000   32.559981   15.779213   33.523742
 599 Q     0.6645    0     0.000   33.939481   14.361919   35.318981
 600 Q    -1.3290    0     0.000   32.900132   14.475302   34.279632
 601 Q     0.6645    0     0.000   16.327234   39.287406   18.424830
 602 Q     0.6645    0     0.000   18.462624   40.685804   16.667385
 603 Q    -1.3290    0     0.000   17.536659   39.457482   17.272097
 604 Q     0.6645    0     0.000   27.230954    6.425069   22.525536
 605 Q     0.6645    0     0.000   26.380577    4.799904   20.163378
 606 Q    -1.3290    0     0.000   26.607344    6.122713   21.070446
 607 Q     0.6645    0     0.000   26.380577   28.308097   29.668700
 608 Q     0.6645    0     0.000   26.437269   28.100228   32.616673
 609 Q    -1.3290    0     0.000   26.418371   28.856118   31.180481
 610 Q     0.6645    0     0.000    0.907069   26.853008   23.810549
 611 Q     0.6645    0     0.000    1.341706   26.172707   26.512858
 612 Q    -1.3290    0     0.000    0.623610   26.890803   25.322330
 613 Q     0.6645    0     0.000    7.634494   27.117570   21.221624
 614 Q     0.6645    0     0.000    8.730535   24.320775   21.164933
 615 Q    -1.3290    0     0.000    7.993542   25.624686   20.616912
 616 Q     0.6645    0     0.000   10.336802   13.058008   37.170913
 617 Q     0.6645    0     0.000   13.209186   13.587131   36.528406
 618 Q    -1.3290    0     0.000   11.867480   12.680062   36.830762
 619 Q     0.6645    0     0.000   23.527090   31.728502   22.487741
 620 Q     0.6645    0     0.000   23.923933   32.975721   25.001077
 621 Q    -1.3290    0     0.000   23.054659   32.333214   23.886138
 622 Q     0.6645    0     0.000   35.696927   27.249851   22.090899
 623 Q     0.6645    0     0.000   37.983495   27.212056   23.508193
 624 Q    -1.3290    0     0.000   37.076427   27.722282   22.374357
 625 Q     0.6645    0     0.000    5.612487   21.920823   36.830762
 626 Q     0.6645    0     0.000    3.855041   21.202727   34.619783
 627 Q    -1.3290    0     0.000    5.234541   21.599570   35.337879
 628 Q     0.6645    0     0.000   22.790097    1.927521   17.045330
 629 Q     0.6645    0     0.000   20.579118    3.250329   15.609138
 630 Q    -1.3290    0     0.000   21.467289    2.022007   16.062672
 631 Q     0.6645    0     0.000   28.742734   16.610693   12.850138
 632 Q     0.6645    0     0.000   25.983734   15.949289   11.735199
 633 Q    -1.3290    0     0.000   27.155365   16.270542   12.869035
 634 Q     0.6645    0     0.000   27.023084   28.534865   37.019735
 635 Q     0.6645    0     0.000   24.698721   27.949050   35.659132
 636 Q    -1.3290    0     0.000   26.172707   27.722282   35.999283
 637 Q     0.6645    0     0.000   12.094247   31.048200   18.594905
 638 Q     0.6645    0     0.000   10.431288   29.649803   16.629590
 639 Q    -1.3290    0     0.000   10.752542   30.783639   17.706734
 640 Q     0.6645    0     0.000   18.330343   16.289439    6.708528
 641 Q     0.6645    0     0.000   16.988638   17.196508    4.232987
 642 Q    -1.3290    0     0.000   18.198063   17.007535    5.291233
 643 Q     0.6645    0     0.000    2.399952   12.812343   26.928597
 644 Q     0.6645    0     0.000    4.781007   12.963521   28.345892
 645 Q    -1.3290    0     0.000    3.836144   13.398158   27.155365
 646 Q     0.6645    0     0.000   32.616673   25.416817   15.646932
 647 Q     0.6645    0     0.000   32.087550   22.997967   17.309891
 648 Q    -1.3290    0     0.000   31.785194   24.150700   16.176056
 649 Q     0.6645    0     0.000   41.649564   19.256309   25.227844
 650 Q     0.6645    0     0.000   39.835427   18.065782   27.646693
 651 Q    -1.3290    0     0.000   40.326756   18.972850   26.304988

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.119419492416     0.00000000     0.00000000
 H      1   2   0     1.046231331972   108.17951361     0.00000000
 C      1   2   3     1.527808888572   114.70512776   235.45514435
 H      4   1   2     1.083420509313   101.55985625   188.84003229
 H      4   1   2     1.059811303959   116.49689028   312.62609577
 C      4   1   2     1.551322016862   117.58993881    72.42731638
 H      7   4   1     1.117183959785   109.85022608   306.46860138
 H      7   4   1     1.072706856508   105.17457638   200.59166607
 C      7   4   1     1.522563627570   118.64798265    72.12271796
 H     10   7   4     1.085955800206   116.11112858    38.13669869
 H     10   7   4     1.088577052854   102.42094370   289.90033771
 O     10   7   4     1.409467984738   115.79086727   175.25526391
 H     13  10   7     0.983971544304   108.44501633   293.11412700
 O      1   2   3     1.378223494213   101.72418536   122.02977252
 H     15   1   2     1.001498876684   110.98882061   312.33352693
 O     15   1   2     2.925525593804   139.04094883    98.24841635
 H     17  15   1     0.937069901341    23.31843886   327.00114822
 H     17  15   1     1.021273714535   123.21400837    18.63915949
 O     11  10   7     2.491204527934   134.71727149   290.52792525
 H     20  11  10     0.940956959696    91.57184218   311.71865422
 H     20  11  10     0.991463564636   139.96454963    73.96684750
 O     13  10   7     2.680018656651   125.46185896    44.11911750
 H     23  13  10     1.003892424516    14.87404959   125.33399299
 H     23  13  10     0.991866926558   103.95597438   216.32745389
 O     11  10   7     2.764235879949   161.75347968   115.76865744
 H     26  11  10     0.981070843517    98.66354057   278.17856966
 H     26  11  10     0.997997995990    50.60086687   170.88156268
 O      6   4   1     3.118156506656   125.72554179    59.22419799
 H     29   6   4     0.974371592361   102.50973223   124.48572143
 H     29   6   4     0.942920993509    90.65673298    33.52225453
 O     25  23  13     2.461889518236   127.86127565   261.00525653
 H     32  25  23     0.973139250056   142.37504361   158.75321813
 H     32  25  23     0.946467115118   104.11402783     9.26792437
 O     26  11  10     2.867158872473   100.55141025    36.09934937
 H     35  26  11     0.928331837222   109.22881228   170.73799142
 H     35  26  11     0.955510334847     5.20572720   139.58180103
 O     26  11  10     2.657385933582   156.38885560   130.70890143
 H     38  26  11     0.970412283517    19.38961704    99.48566010
 H     38  26  11     0.982344135219    91.52779488   261.21954626
 O     30  29   6     1.776513439296   159.65511517   256.36022957
 H     41  30  29     0.967729300993   105.94899383   340.55824963
 H     41  30  29     0.957653381971   109.71807270    86.99973533
 O     16  15   1     2.315750418331   145.47684078   140.00675387
 H     44  16  15     0.940425435641    83.97463273     6.56360348
 H     44  16  15     0.965919251283   116.01821752   267.90792398
 O     17  15   1     2.800607077046   102.14107816   149.74730178
 H     47  17  15     0.963379468330   119.84750467   338.97225466
 H     47  17  15     0.931987124375    20.09091706    33.62456387
 O     27  26  11     2.221666041510   155.89201053   186.21569242
 H     50  27  26     1.014741346354    93.61894687    96.31558520
 H     50  27  26     0.957914401186    93.50751415   208.56020684
 O     25  23  13     2.792149709453   144.05548029    10.50860268
 H     53  25  23     0.971339281611    54.06908794   115.91082690
 H     53  25  23     0.951682720238    66.11789191   246.78774063
 O      2   1   3     3.341062705188   153.52061091   296.67574004
 H     56   2   1     0.988028339675    56.30369926    25.16135450
 H     56   2   1     0.952575456329   147.41333240    95.77965910
 O     43  41  30     2.304972884873   170.43848641    39.14689582
 H     59  43  41     0.926552750792   101.28692144    91.20715050
 H     59  43  41     0.999249718539   152.67821145   257.22786008
 O     32  25  23     2.841144135731    72.74129087   252.77002470
 H     62  32  25     0.922496612460   106.90880320   260.58427287
 H     62  32  25     0.943874991723     6.67628566   354.82893554
 O     19  17  15     1.697085737375   171.80711160   299.21736332
 H     65  19  17     0.954882191686   131.03023428   271.49811563
 H     65  19  17     0.965971014058   120.05781623    85.62640269
 O     21  20  11     2.045898335695   153.38416076   287.03536611
 H     68  21  20     0.964468765694   119.96304051    98.12397948
 H     68  21  20     0.960676844730   128.36157989   246.30032315
 O     70  68  21     2.760959977979    94.07533027   333.21539102
 H     71  70  68     0.939414711403    73.81875747    65.74655639
 H     71  70  68     0.949157521173    53.68701532   306.45949140
 O     30  29   6     3.170031545584    81.24393776   142.90656558
 H     74  30  29     0.968194195397    30.74618204   335.66656433
 H     74  30  29     1.035567477280   100.11612139    71.51831053
 O     22  20  11     1.918488988762   163.23872489    30.57582934
 H     77  22  20     0.980765007532   107.60206963   159.05816534
 H     77  22  20     0.969174906815    88.81354047   266.92718802
 O     54  53  25     1.778538726033   167.65194262   291.62852966
 H     80  54  53     0.954201236637   103.29952493   312.36588970
 H     80  54  53     0.982293235241    96.49434626   199.69086477
 O     31  29   6     1.870855419320   163.21377051   265.29156495
 H     83  31  29     0.966488489326   111.49002360    49.84345967
 H     83  31  29     0.926174929481   143.54591812   197.53114957
 O     57  56   2     1.908638258026   171.65036222   257.20407945
 H     86  57  56     0.989191589127   113.36301147   332.02575977
 H     86  57  56     1.064800450789   120.25883294   211.77368427
 O     30  29   6     2.844819853699   122.92630659    89.55459834
 H     89  30  29     0.954410813015    57.34565297   171.07749225
 H     89  30  29     0.956504051220    62.96325211   303.16895090
 O     61  59  43     1.648605471300   167.30554931   176.46659131
 H     92  61  59     0.972059668950   120.94701693   117.49217110
 H     92  61  59     0.968968523741   130.10688203   311.62966944
 O     76  74  30     2.778776709273   122.33632846    24.64579892
 H     95  76  74     0.928062497895    95.11678327    49.89227545
 H     95  76  74     0.974217634823    91.32079693   302.97620173
 O     68  21  20     2.872368360778    84.42599080   337.66155698
 H     98  68  21     0.956504051220   112.53167972   343.15126948
 H     98  68  21     0.953467356547     8.82327495    31.64043561
 O     45  44  16     2.513980906849   143.58614789   141.20193068
 H    101  45  44     0.971905345185    91.90680992   192.83040469
 H    101  45  44     0.947628619239    82.16402185    88.05114488
 O     91  89  30     1.814414506115   166.39532723   318.94732899
 H    104  91  89     0.957653381971   142.49918501   302.88244514
 H    104  91  89     0.963016095400    92.66357572    59.97323367
 O     24  23  25     2.676807800347   131.33195475    92.39139237
 H    107  24  23     0.963016095400    45.68388612   192.57546406
 H    107  24  23     0.947892398957   137.58654738   242.20652923
 O     23  13  10     2.767471770407   148.75334594    52.31640039
 H    110  23  13     0.944933860119     5.15512436     9.92360897
 H    110  23  13     0.946995248140    92.66376178   158.28537220
 Q     36  35  26     3.823689317923   120.06663071   242.78501407
 Q    113  36  35     1.571655178466   119.07007695   314.85937676
 Q    114 113  36     0.849705831450    23.78701747    58.20479393
 Q     71  70  68     5.658250613043   100.33211694   155.47417264
 Q    116  71  70     1.499799986665    72.69431299   194.78085207
 Q    116  71  70     0.825227241431    79.00815708   220.96869926
 Q     89  30  29     3.617084461275   132.51441181     6.78359431
 Q    119  89  30     1.531535177526   129.49360011   345.87167498
 Q    119  89  30     0.848881617188   121.41644519   315.22403355
 Q     52  50  27     6.518044185183   108.69398938   113.31835128
 Q    122  52  50     1.521873844969     2.41919997   141.21472825
 Q    123 122  52     0.834625664595    25.02001497   218.63083554
 Q     76  74  30     4.097279585286   106.47916029   167.58777450
 Q    125  76  74     1.651786911196     8.39012686   238.33811091
 Q    125  76  74     0.870976463517    18.35882003   330.44389010
 Q     84  83  31     3.136383267396   143.35997246   184.69934494
 Q    128  84  83     1.514298517466   117.33775259   317.56209780
 Q    128  84  83     0.839583229942   140.83697868   300.87449027
 Q    119  89  30     3.873628789649    92.06266531   178.28696943
 Q    131 119  89     1.578226853149    38.18648856   289.76567802
 Q    132 131 119     0.847643793111    23.73724397   177.46673390
 Q     78  77  22     4.986592022614   117.70673048   243.75551950
 Q    134  78  77     1.525581856211   138.90344776   296.73050968
 Q    134  78  77     0.834565755348   162.45767174   309.37553520
 Q    129 128  84     5.957247686642   134.77725665   180.56458393
 Q    137 129 128     1.515420733658    29.78157962   203.61037897
 Q    138 137 129     0.817863069224    25.39997535   188.85531900
 Q     51  50  27     4.664933011309   119.22521862   190.89935330
 Q    140  51  50     1.625546062097   124.77279384   117.72315118
 Q    141 140  51     0.874585616163    23.04766839    67.42493221
 Q     80  54  53     1.930828837572   161.30150341    84.59903858
 Q    143  80  54     1.508774337003   159.94839897    60.12807247
 Q    144 143  80     0.820060973343    25.90117694   142.24839504
 Q     65  19  17     2.715768767771    95.43827266   185.98242383
 Q    146  65  19     1.579240323700    69.85881717   181.78980783
 Q    147 146  65     0.853346354067    24.97742521   205.86029027
 Q    101  45  44     1.725108692228    88.80561572   329.03219419
 Q    149 101  45     1.505091359353   132.24510416   232.09570782
 Q    150 149 101     0.831865373723    26.17899625   172.09557811
 Q    144 143  80     3.510797630169   114.55670544    68.87642681
 Q    152 144 143     1.482329248177   127.39889349   134.54889090
 Q    152 144 143     0.827888881433   128.14646174    99.80494566
 Q     78  77  22     2.568462575160   160.12403434   204.98305484
 Q    155  78  77     1.542530388680    72.89799745   158.68873050
 Q    156 155  78     0.841605608346    25.10118926     0.28330988
 Q     38  26  11     1.942652825391   101.16593272   155.60834432
 Q    158  38  26     1.429615332878   143.91446743   323.37611291
 Q    158  38  26     0.814248119433   170.83324172   288.76078765
 Q    160 158 159     2.026178669318   119.06177057   214.35246895
 Q    161 160 158     1.528332424573   161.11608829   352.14696027
 Q    162 161 160     0.833786543427    26.46143529   130.36825867
 Q     54  53  25     3.875693486332    83.80575334   129.46381372
 Q    164  54  53     1.570031846811    82.05669581    30.17275006
 Q    165 164  54     0.857321409974    24.48231973   174.12863185
 Q    161 160 158     3.319292093203    76.68507080   227.07553361
 Q    167 161 160     1.577276133085    45.98999395    23.09449615
 Q    168 167 161     0.837197706638    23.92836488   116.14504052
 Q     60  59  43     5.677825287907   147.97503028    89.19302221
 Q    170  60  59     1.576768847993    29.17293777    56.90719641
 Q    171 170  60     0.835104783845    20.92801361   302.24665128
 Q     47  17  15     1.890132270504    81.47517554   243.14585954
 Q    173  47  17     1.544117871148   146.31661532    92.36866364
 Q    173  47  17     0.828130424511   171.02228129    90.12670535
 Q    132 131 119     2.243412579086   108.15814446   140.91274616
 Q    176 132 131     1.593141550522   159.42526321   267.11834815
 Q    176 132 131     0.849176071260   169.75862778   359.48156202
 Q     70  68  21     2.293229164301   153.04392322    33.08619356
 Q    179  70  68     1.530588122259    79.96358582   193.90414864
 Q    180 179  70     0.827345151675    25.59086415   330.34949463
 Q    171 170  60     2.653752060762   129.86338324    92.93872328
 Q    182 171 170     1.563137869799    77.96971176   226.92073825
 Q    182 171 170     0.844926032266    57.17054551   214.05155643
 Q    121 119  89     1.913870424036    94.53295226    10.46260067
 Q    185 121 119     1.498299035573   161.53998388   277.53524868
 Q    185 121 119     0.806721761204   166.26340304   165.61827913
 Q    166 165 164     2.327316050733    95.43546895   110.63332437
 Q    188 166 165     1.541103500742   124.45170179   178.47445689
 Q    188 166 165     0.837436564762   141.64723314   202.85550230
 Q     66  65  19     2.319073090698   118.61959426   139.58557064
 Q    191  66  65     1.413966053341    88.31535334     2.47635919
 Q    191  66  65     0.804735981549   107.71291907    23.87376569
 Q    121 119  89     2.200318158812   111.91421125   299.57033704
 Q    194 121 119     1.521742422357   141.02634432   295.02973095
 Q    194 121 119     0.827888881433   154.09629276   334.38435246
 Q     58  56   2     2.433392693340   151.76065212   303.97318687
 Q    197  58  56     1.581676325928    71.43491641   190.29989373
 Q    197  58  56     0.853814968245    48.68398460   188.90230310
 Q     51  50  27     2.209479576733   123.17055553    97.00188507
 Q    200  51  50     1.634900608600    81.42828789    38.94865917
 Q    201 200  51     0.863539228987    21.76030133   204.63184402
 Q    198 197  58     4.876176781045   139.57605419    35.03310291
 Q    203 198 197     1.513208511739    59.50323721   264.56088218
 Q    203 198 197     0.839880943944    71.68419109   238.77714410
 Q    137 129 128     3.205947597825    68.18841496   331.65994520
 Q    206 137 129     1.493552811252    76.01582185    18.79009447
 Q    206 137 129     0.812773031049    98.25000363     6.01478987
 Q    110  23  13     1.765106229098   127.33861772    69.94646486
 Q    209 110  23     1.506154042587   123.46546373   142.89601866
 Q    209 110  23     0.836361166004   148.37217773   130.22023025
 Q    179  70  68     2.090119613802   154.97328602   177.10562718
 Q    212 179  70     1.470884087887   138.27178354   239.34261581
 Q    212 179  70     0.797057087040   141.67814188   281.71702620
 Q    156 155  78     2.341132204725   122.19514745   213.51421778
 Q    215 156 155     1.557626399365    82.97641078   248.26664518
 Q    216 215 156     0.826438140456    25.29052810   356.25386982
 Q    117 116  71     4.819221928901   145.20751644   261.15065057
 Q    218 117 116     1.427830522156    30.18017504   272.55314851
 Q    218 117 116     0.797182538695    57.09409143   269.55882791
 Q    145 144 143     2.102260687926   105.04475570   211.66668248
 Q    221 145 144     1.537367880502   135.36135361    30.33343002
 Q    221 145 144     0.834026378480   158.79264346    13.31465472
 Q     88  86  57     2.115277759539   110.25606534   151.06006096
 Q    224  88  86     1.507514510710    97.72798205   184.63587756
 Q    224  88  86     0.820853214649    72.05398843   188.59189610
 Q    150 149 101     3.999012378075   102.01756389   224.81995038
 Q    227 150 149     1.570795976567    63.11563318   269.66685442
 Q    227 150 149     0.850529246999    84.24267492   256.05389943
 Q    214 212 179     2.048682503464   104.85728740     5.54555809
 Q    230 214 212     1.458252378705   141.27446126    41.26227611
 Q    231 230 214     0.813695274658    27.04722285   229.46777833
 Q    123 122 124     3.972920839886    87.23851489   209.31800159
 Q    233 123 122     1.474788120375   156.50114085   333.26573018
 Q    233 123 122     0.814063879557   130.31498750   329.12865443
 Q    204 203 198     3.785947701699   122.26727518   300.02109817
 Q    236 204 203     1.551418705572    97.18765037   165.16075225
 Q    236 204 203     0.827647267862    83.30146373   147.50454778
 Q     98  68  21     2.009004728715   127.73038778   216.40725788
 Q    239  98  68     1.550645027077   165.38110825   349.49597172
 Q    240 239  98     0.836002392341    24.11581476   142.61560011
 Q    198 197  58     2.438872690404   101.19454297    87.49335917
 Q    242 198 197     1.628680447479   146.44216259   233.72226005
 Q    243 242 198     0.865447860937    22.61056365   313.60404902
 Q    243 242 198     5.017270174109   128.62736256   144.83389798
 Q    245 243 242     1.544797721386    68.71300794   344.66185694
 Q    245 243 242     0.839225833730    44.44228302   338.91790835
 Q    198 197  58     2.332595121319   100.76163854   224.86965598
 Q    248 198 197     1.631103920662    76.18836108   284.51339240
 Q    249 248 198     0.866717947201    21.33772967   273.86551373
 Q    114 113  36     3.255979115412   136.97802076    87.39860894
 Q    251 114 113     1.609036979065    95.09981989   138.37120234
 Q    252 251 114     0.853756405540    23.86230233    36.07422169
 Q     89  30  29     2.030000000000   141.80784234    67.42356666
 Q    254  89  30     1.450310311623   158.16424068    19.36949716
 Q    254  89  30     0.796868872525   172.97500937   256.23590564
 Q     33  32  25     2.462742373859   155.37317541   234.03445862
 Q    257  33  32     1.546350542406    78.53140396   188.24856677
 Q    258 257  33     0.850058821494    24.66074304    17.44360672
 Q     60  59  43     2.517180962903   145.17989988     5.03495371
 Q    260  60  59     1.564768353463    78.21292975    92.17366714
 Q    260  60  59     0.839702328209    56.14232153    88.53253421
 Q    138 137 129     3.511580840590   140.86333814   214.94622204
 Q    263 138 137     1.627574883070    97.90055496    92.97158420
 Q    263 138 137     0.872353139503   109.73503028    73.88915415
 Q    176 132 131     2.201681175829    76.67949591   332.12566562
 Q    266 176 132     1.555731339274   145.01226307   155.71563234
 Q    266 176 132     0.835344240418   147.43435277   198.01045538
 Q    107  24  23     1.784488722296    94.84686466   343.71045281
 Q    269 107  24     1.598405455446   130.65751217   242.93735432
 Q    269 107  24     0.875785361832   152.55989844   260.77279566
 Q     36  35  26     3.205776037093   122.85873162    95.06065795
 Q    272  36  35     1.634900608600    68.02546584    78.63595910
 Q    273 272  36     0.857263086806    20.75338610    67.14622486
 Q     44  16  15     1.880452073306   127.23763527   134.76484311
 Q    275  44  16     1.597685826438   117.92298289    98.27046107
 Q    275  44  16     0.866890996608   141.39474790    88.09157512
 Q    103 101  45     4.073008715925   118.52213895   180.77831767
 Q    278 103 101     1.588773111555   134.94681645   127.69864424
 Q    279 278 103     0.854517407664    22.95772556   168.40365977
 Q    207 206 137     3.355383733644    78.96538743   100.21731335
 Q    281 207 206     1.498966310495    31.40710999   103.77066843
 Q    282 281 207     0.829156197589    25.95691760   101.45422471
 Q    153 152 144     3.276919284938   129.89654897   345.43845358
 Q    284 153 152     1.549774177098    70.80769695   344.00851416
 Q    284 153 152     0.846463230152    50.84044056   324.15967540
 Q    225 224  88     2.688810145771   119.60725086    99.09953944
 Q    287 225 224     1.506585543539    45.77359277   317.78773810
 Q    288 287 225     0.834565755348    27.45836145   210.42621472
 Q    257  33  32     2.695384944679   110.87098526    59.93324840
 Q    290 257  33     1.491375204300    71.80800230   321.41854352
 Q    291 290 257     0.821340367935    26.34537212    88.78598373
 Q    289 288 287     1.846293584455   105.17707108   243.76564793
 Q    293 289 288     1.560032050953   163.50934663   191.85938484
 Q    293 289 288     0.827586853448   160.28474973   105.57530877
 Q     56   2   1     2.227554713133    70.26890529   117.97566735
 Q    296  56   2     1.575499920660   155.94791324   153.95969162
 Q    296  56   2     0.830120473184   165.79507667   224.66721727
 Q     76  74  30     2.303258561256   156.50282948   260.31558657
 Q    299  76  74     1.559807680453    86.39814248   194.07120740
 Q    300 299  76     0.853814968245    24.88871260    57.71695977
 Q    102 101  45     3.769681684174    86.47129696   164.64198198
 Q    302 102 101     1.589370944745    85.14289113   153.28386429
 Q    302 102 101     0.846522297403    95.01758383   134.25130854
 Q    255 254  89     2.840352090851    88.87609726    17.28049831
 Q    305 255 254     1.477091737165    86.37037656   223.94875830
 Q    305 255 254     0.792022726947    65.64276531   205.24555280
 Q    203 198 197     3.976858056305   149.65874976   315.67976794
 Q    308 203 198     1.499133082818   114.55245286    29.12569615
 Q    309 308 203     0.813265024454    26.56283656    27.59680380
 Q    306 305 255     2.300000000000   133.29216250    45.91394861
 Q    311 306 305     1.572609296679    87.63906988    24.50243681
 Q    312 311 306     0.856971411425    24.61637825   220.24030321
 Q    290 257  33     2.228295312565   102.61668550   155.43299205
 Q    314 290 257     1.516772890053    79.20197992   171.30622112
 Q    314 290 257     0.839047078536    80.16987243   197.28511944
 Q    246 245 243     2.426891015270   149.09603821   219.29431683
 Q    317 246 245     1.479864858695    61.81361613   312.55375690
 Q    318 317 246     0.806783738061    26.57409181    72.05798103
 Q    166 165 164     1.931372568926    97.53049837   218.10672932
 Q    320 166 165     1.407515541655   121.91176160   350.17710630
 Q    321 320 166     0.796178371975    28.79135596   163.69149587
 Q    207 206 137     2.397748944323   143.22802934    21.79958639
 Q    323 207 206     1.593016007453    65.69739671   204.15122408
 Q    324 323 207     0.845340168216    24.72379817    40.86229537
 Q    213 212 179     2.887923129171    75.70977763   329.09578850
 Q    326 213 212     1.512514462741    76.34610295    68.26114229
 Q    327 326 213     0.834326075345    25.20305319   257.74835040
 Q    272  36  35     2.318210516756   152.65960987   315.02247017
 Q    329 272  36     1.573817016047    71.67985837   315.88087966
 Q    330 329 272     0.846935652810    25.20642519    29.08658319
 Q    150 149 101     2.312855378099   124.83834553   319.94461687
 Q    332 150 149     1.488623525274    58.99342058    62.23451673
 Q    332 150 149     0.808146026409    74.25815649    40.87277217
 Q    260  60  59     2.769422322435   111.21732832   212.72974583
 Q    335 260  60     1.610496817755   152.55297104   357.86519372
 Q    336 335 260     0.855160803592    22.58660200   241.55283909
 Q    241 240 239     2.111445002836   108.11373970   149.75632683
 Q    338 241 240     1.458526653853   150.90505384   103.44646664
 Q    339 338 241     0.805791536317    26.73807924   174.07072294
 Q    210 209 110     3.813423658604    98.89096205    88.84869493
 Q    341 210 209     1.406342774717    48.81758931    77.07699240
 Q    342 341 210     0.796806124474    29.54206632   246.40417014
 Q    121 119  89     3.418069630654    97.66083045   204.98696730
 Q    344 121 119     1.610900369359    10.65691287    71.54217839
 Q    345 344 121     0.854283325367    21.28408110   304.81344712
 Q    212 179  70     2.947558311552   132.16232077    79.85733117
 Q    347 212 179     1.500199986668   102.15012267    20.90690018
 Q    348 347 212     0.822496200599    25.50085372   250.04374049
 Q    265 263 138     2.228385065468   106.14041561   187.04119277
 Q    350 265 263     1.470272083663   161.60370257   283.61571151
 Q    351 350 265     0.820060973343    27.50826038   130.10249622
 Q    277 275  44     2.108221999695    96.58551494   134.89590914
 Q    353 277 275     1.559519156663   146.13986279   206.75897364
 Q    354 353 277     0.855745289207    26.07693579   157.43243978
 Q    174 173  47     2.071617725354   158.22601887   348.01438128
 Q    356 174 173     1.598374173966    68.16422701   345.86262290
 Q    357 356 174     0.869310071263    23.70998954   249.18114008
 Q    131 119  89     2.317865397300   108.35581619    81.30892248
 Q    359 131 119     1.552546295606    86.62902054   290.29954514
 Q    360 359 131     0.834805366538    24.19731982   157.00472073
 Q    184 182 171     1.915750505677    90.17344498   268.36694119
 Q    362 184 182     1.540292180075   139.28170398   220.83662304
 Q    363 362 184     0.842674314311    24.21073115   149.61150434
 Q    130 128  84     2.351807815277    88.74925490   149.63589960
 Q    365 130 128     1.604275537431   140.51912165   164.38387106
 Q    365 130 128     0.861974477580   162.75812038   175.14038297
 Q    219 218 117     1.966875695106   120.63854402   321.93595806
 Q    368 219 218     1.557947367532    71.23782345   180.24162821
 Q    369 368 219     0.835822947759    25.34809175   282.58982889
 Q    287 225 224     2.664544989299   151.27378650   237.60729750
 Q    371 287 225     1.524368721799    48.15812282    15.57114428
 Q    371 287 225     0.807093550959    73.82165917     9.94414975
 Q     48  47  17     2.612852846985   138.54646581    92.03244474
 Q    374  48  47     1.489429420953    54.10657533   354.74152963
 Q    374  48  47     0.826922003577    67.64732862   329.39872311
 Q    152 144 143     2.537400244345    47.26190935   273.41272400
 Q    377 152 144     1.554670383072    85.34711028   158.54923286
 Q    377 152 144     0.849176071260    64.58311248   144.72206090
 Q    251 114 113     2.320538730554    83.83281917   341.75481583
 Q    380 251 114     1.522005256233    82.44766674   158.17222256
 Q    380 251 114     0.828975271043    65.17660593   176.14853346
 Q    233 123 122     2.238615643651    98.87411476   163.54667722
 Q    383 233 123     1.578163489630    78.55373725   291.42583667
 Q    383 233 123     0.864754300365    68.28646707   314.98394642
 Q    138 137 129     2.264265885447   119.67164986    69.59978123
 Q    386 138 137     1.609285555767    84.31906189    57.37854864
 Q    387 386 138     0.856854713472    23.50584169    99.49964426
 Q    382 380 251     2.342029034833    91.48753814    69.93099224
 Q    389 382 380     1.488925787271   112.91396644   296.32944632
 Q    389 382 380     0.825772365728   136.92509639   281.42557450
 Q    328 327 326     2.297868577617   114.74530771   221.56042325
 Q    392 328 327     1.572164113571   102.07772117   183.06759641
 Q    393 392 328     0.854166260163    24.29107447   176.32074164
 Q    332 150 149     2.359788126083    91.18319391   207.93048363
 Q    395 332 150     1.568279311857   102.63956774    32.86853255
 Q    395 332 150     0.844807670420    79.49704046    40.26614496
 Q    291 290 257     2.290152833328   109.76164242   294.85351463
 Q    398 291 290     1.508277162858    83.64396883   228.05498830
 Q    399 398 291     0.831624915452    25.59866343   316.92059950
 Q    349 348 347     2.125417606025   108.95697800   105.00876019
 Q    401 349 348     1.630398724239   152.53442188   146.58729242
 Q    402 401 349     0.870402205880    21.45125918   202.46836703
 Q    187 185 186     2.388744440077   111.28072454   149.92226261
 Q    404 187 185     1.571655178466   148.17865241   338.20266834
 Q    404 187 185     0.841546195999   161.92170025    31.69314022
 Q     36  35  26     2.566437219181   158.86883775   279.20241991
 Q    407  36  35     1.486640507991    51.36984889   172.97177457
 Q    408 407  36     0.815414005276    27.39324296   303.32810756
 Q    134  78  77     2.781042969823    45.99409168    82.32510115
 Q    410 134  78     1.595086204567    64.20698036    10.20920705
 Q    411 410 134     0.853287759200    23.46626774   330.05781947
 Q    247 245 243     2.106442498622   127.71860543   324.13196094
 Q    413 247 245     1.548579994705   138.07790328   344.32002726
 Q    414 413 247     0.841961994392    25.12296733   155.85715706
 Q    406 404 187     1.903207818395   123.49987719    72.45831191
 Q    416 406 404     1.565694733976   170.38699691   141.89615064
 Q    417 416 406     0.843148859929    24.14724889   199.53578217
 Q     63  62  32     2.100119044245   168.12627080    52.78663064
 Q    419  63  62     1.552836114984    88.06877433   236.83636479
 Q    420 419  63     0.850058821494    24.27405858    77.45309617
 Q    130 128  84     2.185543410688   125.46708610   290.37880055
 Q    422 130 128     1.573054353797   145.52860450    86.40609686
 Q    422 130 128     0.850529246999   154.50089954    43.07739547
 Q     98  68  21     1.821016199818   100.39968000   149.74196085
 Q    425  98  68     1.600124995118   132.41548854   196.59913359
 Q    426 425  98     0.866775634175    22.64787605   156.19611189
 Q    237 236 204     3.140159231631   102.54783802   149.66431662
 Q    428 237 236     1.483981131956    63.44714427   197.28211657
 Q    428 237 236     0.825227241431    84.19270429   180.84870367
 Q    187 185 186     1.949435815820    92.80643067   233.72381376
 Q    431 187 185     1.586789210954   136.46954175    41.95821798
 Q    431 187 185     0.842733647127   160.20712371    35.95831075
 Q    310 309 308     2.052778604721   128.32221985   190.59949876
 Q    434 310 309     1.573817016047   144.68177397    37.76873331
 Q    435 434 310     0.843860177992    25.12736164   184.05370232
 Q    389 382 380     1.819148152295   112.86844514   106.11667997
 Q    437 389 382     1.579177000846    93.08291690    31.38712271
 Q    437 389 382     0.849352694703   106.56066533    11.56814900
 Q    147 146  65     2.005143386394    97.84826429   253.23652583
 Q    440 147 146     1.442671133696   150.31820803   157.30915178
 Q    441 440 147     0.804238770515    28.75246633   172.11208141
 Q    348 347 212     2.693881957325   167.00744912   259.32945636
 Q    443 348 349     1.587608264025    58.45500769   149.38139656
 Q    443 348 349     0.874585616163    55.79663421   179.08609170
 Q    430 428 237     1.883454273403   120.76323454   241.75043209
 Q    446 430 428     1.548257084595   132.68497561   332.65475947
 Q    446 430 428     0.850294066779   157.35238911   340.77911720
 Q    295 293 289     2.239129295061   101.13915402   289.02515791
 Q    449 295 293     1.428390702854   118.58521226   143.66358120
 Q    449 295 293     0.803367910736   146.88100197   146.35699893
 Q    449 295 293     2.506371879829    94.94234602   289.21242169
 Q    452 449 295     1.526630276131   126.44837445    51.87546003
 Q    452 449 295     0.828190799273   117.15895200    80.14937863
 Q    343 342 341     2.220698088440   120.75694614   124.79362471
 Q    455 343 342     1.470272083663   114.27483935   330.24155942
 Q    455 343 342     0.815659242576   140.50154112   331.12239505
 Q    285 284 153     2.203497220330    75.75683008    60.92997673
 Q    458 285 284     1.482632793378   109.07933653   108.98409655
 Q    458 285 284     0.803679040414   111.17215075   137.22146187
 Q    109 107  24     2.056356000307   147.90477812   233.63319388
 Q    461 109 107     1.624499923053    87.34569820   116.93475061
 Q    462 461 109     0.854926897460    22.44715941    54.29466278
 Q    332 150 149     2.724481602067   122.22331728   145.82221911
 Q    464 332 150     1.550516043129   106.50027001    89.53709785
 Q    465 464 332     0.852173691216    25.01155265     5.53262498
 Q    140  51  50     2.642442052345    80.27046774   345.50029692
 Q    467 140  51     1.622097407679    63.64832812   300.54464054
 Q    467 140  51     0.880340843083    40.65880326   303.32525198
 Q    303 302 102     2.230448385415   153.80769720   277.49235904
 Q    470 303 302     1.547223319369    77.63657957   171.34121404
 Q    471 470 303     0.829035584279    25.06585976   297.16180367
 Q    228 227 150     2.144061566280   128.28171820    33.33637845
 Q    473 228 227     1.582813949901    89.04943060   154.39470595
 Q    473 228 227     0.855336191214    69.14077772   165.50993074
 Q    468 467 140     2.125111761767   109.12523690   199.88851681
 Q    476 468 467     1.556695217440    69.75752432   176.96425836
 Q    477 476 468     0.845044377533    25.55354459    43.66365120
 Q    368 219 218     2.123275771067   109.68566435   316.75234807
 Q    479 368 219     1.545380212116    72.86026443    52.72157152
 Q    480 479 368     0.841961994392    25.13963683    58.34778521
 Q    192 191  66     2.666683333281   117.22164310   130.72249620
 Q    482 192 191     1.507912464303   172.31411891   139.75521240
 Q    482 192 191     0.829517932296   146.59365138   161.92557398
 Q    419  63  62     2.342925521650   107.46093862    72.79972840
 Q    485 419  63     1.525024589966    66.05401344    34.81631323
 Q    485 419  63     0.831023465373    45.40042613    14.60535511
 Q    216 215 156     2.399604134019   125.33849881   293.82784045
 Q    488 216 215     1.562945936365   142.90253609    48.23075186
 Q    488 216 215     0.844807670420   157.10503265    86.39483400
 Q    385 383 233     1.906672494164   119.48364915    85.01935923
 Q    491 385 383     1.612513565834   139.59780387   326.74720964
 Q    491 385 383     0.858894638474   152.30392493   357.30972207
 Q    277 275  44     2.023264688566    96.37663124   270.11205144
 Q    494 277 275     1.458835151756   130.81942597     0.91021129
 Q    494 277 275     0.804363102088   144.99261289    34.14196230
 Q    398 291 290     2.447120757135   126.16554918     8.35939676
 Q    497 398 291     1.490167775789    76.44322281    88.34142550
 Q    498 497 398     0.812773031049    25.85835489   317.68083902
 Q    332 150 149     2.711272763851    65.29047797   311.57581581
 Q    500 332 150     1.451757555517   120.53840463   104.14420306
 Q    500 332 150     0.800187478032   143.56270298   127.16806936
 Q    460 458 285     2.241182723474   121.02292800   107.48711454
 Q    503 460 458     1.602529250903   161.35663854   194.38707010
 Q    504 503 460     0.852994724485    23.51832018   140.26438120
 Q    476 468 467     2.432385660211   159.32523691   212.98901913
 Q    506 476 468     1.533166657608   138.66849728   238.52920784
 Q    506 476 468     0.846699474430   163.53049891   222.95448096
 Q    161 160 158     1.982271424402   100.38341401   161.08333492
 Q    509 161 160     1.526335480817   109.37007936   334.28462044
 Q    510 509 161     0.824257241400    25.54611460   107.13445459
 Q    155  78  77     2.607335804993   137.90386965   355.52660997
 Q    512 155  78     1.438610440668    84.67356106   356.47118448
 Q    512 155  78     0.802869852467    58.34170739     2.69646779
 Q    314 290 257     2.516386297849    74.08361953   304.87092993
 Q    515 314 290     1.539935063566    89.66731910   343.36166038
 Q    515 314 290     0.848881617188   110.14581137   327.57130551
 Q    223 221 145     2.051560381758    93.73294013   133.40096853
 Q    518 223 221     1.483037423668   164.29102944   175.79206751
 Q    519 518 223     0.820365772080    27.26107697   139.49953935
 Q    235 233 123     2.113527856452   111.12886806    50.61761517
 Q    521 235 233     1.547804897266   110.26189810    42.09163925
 Q    521 235 233     0.855862138431   133.78201823    29.07602093
 Q    139 138 137     2.071376354022    99.63350338   111.33823687
 Q    524 139 138     1.559166443969   152.33110503   141.62993004
 Q    525 524 139     0.829156197589    22.54449376   129.82990905
 Q    483 482 484     2.935540836030   136.49252290   143.73294145
 Q    527 483 482     1.532612149241    51.26238012    92.25672855
 Q    527 483 482     0.836062198643    32.00264180   113.48605670
 Q    223 221 145     2.227464926772   116.24765376   195.71259649
 Q    530 223 221     1.435862110371   114.35977245   164.87448267
 Q    530 223 221     0.813080561814   141.24720180   154.46156028
 Q    410 134  78     3.054242950389   112.12736441   154.86734361
 Q    533 410 134     1.457154761856    96.64758679    26.36011820
 Q    533 410 134     0.811603351398   124.09076402    22.82777284
 Q     33  32  25     2.146741717115   113.01585037   140.08754055
 Q    536  33  32     1.563617600310    84.39065045   332.01827643
 Q    537 536  33     0.844452485342    23.80144609   168.77897423
 Q    482 192 191     2.100142852284    62.70032555   193.28718310
 Q    539 482 192     1.562209973083   111.73028547    75.66555527
 Q    539 482 192     0.843860177992   118.41051089    51.22274561
 Q    533 410 134     2.282914803491    89.00072519   289.57734337
 Q    542 533 410     1.557594298911    86.08792770   260.68465275
 Q    542 533 410     0.842377587546   101.15361099   279.90455770
 Q     38  26  11     1.887352643255   109.22896475    53.84294811
 Q    545  38  26     1.573944090494   135.15233715   329.14167770
 Q    545  38  26     0.846699474430   157.90841293   331.17937783
 Q    391 389 382     2.148348202690   117.77110113   282.77032139
 Q    548 391 389     1.537205256301   126.00573313   289.58037663
 Q    549 548 391     0.827647267862    24.95334172   172.91656821
 Q    367 365 130     2.375268405886    87.28449962   137.19146462
 Q    551 367 365     1.487749978995   127.41738897   256.64394437
 Q    551 367 365     0.828673639016   153.70826309   251.83225044
 Q    103 101  45     2.096139308348   104.13844286   160.46773325
 Q    554 103 101     1.568470592647    64.86832696   153.07267868
 Q    554 103 101     0.854458893101    85.62273964   137.44446242
 Q    364 363 362     2.173246419530   140.15664034   160.44648464
 Q    557 364 363     1.569458505345   110.33698846    17.88897971
 Q    557 364 363     0.862206471792   136.24308940    13.81610465
 Q    464 332 150     2.044920536353   125.65554520   277.16607316
 Q    560 464 332     1.520986521965    92.22032516    18.77125461
 Q    560 464 332     0.826438140456    69.41131792    28.86706041
 Q    309 308 203     2.151139233058   142.30080028   175.34654972
 Q    563 309 308     1.594521871910    83.49649276   165.88679715
 Q    563 309 308     0.849117188614    77.02860800   144.69866177
 Q    315 314 290     2.904565371962   118.66951570   316.59093460
 Q    566 315 314     1.561601741802    62.53257179   217.79812780
 Q    567 566 315     0.853990632267    24.68769839    31.31431810
 Q    242 198 197     2.366389655150   105.42564048    34.87323280
 Q    569 242 198     1.514298517466    76.21589822     2.87951918
 Q    570 569 242     0.823711114408    25.64205083    49.90858430
 Q    515 314 290     2.206988898930    56.71324643    91.35998299
 Q    572 515 314     1.639939023257   126.47522397   301.52474889
 Q    573 572 515     0.877496438739    21.38113279    29.03962635
 Q    240 239 241     2.796801744851   135.68203846   138.76783465
 Q    575 240 239     1.480844353739    55.43356599   349.01936157
 Q    575 240 239     0.826196102629    40.94374751   316.38151011
 Q     56   2   1     1.878669742131   103.34722761   285.10537378
 Q    578  56   2     1.420563268566   133.35043815   133.94703974
 Q    579 578  56     0.790063288604    28.76920750   200.60560664
 Q    388 387 386     2.157707116362   116.98412421   210.38637570
 Q    581 388 387     1.560256389187   147.67330484   204.08790727
 Q    582 581 388     0.850529246999    23.56259090   193.11665071
 Q    305 255 254     2.111918559036   106.70440175   353.66919681
 Q    584 305 255     1.561121391821    90.98713969   104.88265403
 Q    585 584 305     0.848822714116    25.14919368    62.88760505
 Q    440 147 146     2.448693529211    71.32468538   206.77358561
 Q    587 440 147     1.553833967964    98.37829519   293.04380309
 Q    587 440 147     0.847112743382    84.20619256   312.47735456
 Q    502 500 332     2.003022715797    98.18899338   183.50889052
 Q    590 502 500     1.536522046702   146.72527851    53.46192847
 Q    591 590 502     0.826377637645    23.75161612   185.22984258
 Q    527 483 482     2.778722728161   104.75216560   175.99656287
 Q    593 527 483     1.499899996666   159.10835579   342.90299064
 Q    593 527 483     0.816088230524   134.76130881   338.81160367
 Q    570 569 242     2.288099648180   144.67118463   185.91036976
 Q    596 570 569     1.474143819307    96.22938078   104.28721659
 Q    597 596 570     0.828130424511    27.78809520    10.30413047
 Q    241 240 239     2.207713749561    95.69657164   221.05494927
 Q    599 241 240     1.413470905254   134.62847319   314.95974031
 Q    600 599 241     0.780128194594    28.50669941   201.72529116
 Q    448 446 430     2.027905323234   109.33129434   201.55733159
 Q    602 448 446     1.639939023257   138.31423045   110.26387109
 Q    603 602 448     0.874642784227    21.74439861   240.83669105
 Q    356 174 173     2.038651515095   105.62914686   103.56340609
 Q    605 356 174     1.582592809285    78.21409431    68.77017957
 Q    605 356 174     0.852877482409    56.36014844    73.75372003
 Q    323 207 206     2.060412580043   151.12153287    94.83665694
 Q    608 323 207     1.564161117021    84.23906129   325.00633403
 Q    608 323 207     0.851175657547    67.09060460   307.66077018
 Q    205 203 198     2.248110317578    89.78151540   300.74511124
 Q    611 205 203     1.492447654023   108.74117257    43.52539605
 Q    611 205 203     0.814186710773   131.02329980    30.57111344
 Q    238 236 204     2.110379112861   122.08965891   358.29236758
 Q    614 238 236     1.589874208861   178.00323079   125.90964034
 Q    615 614 238     0.843978672716    22.60909438   304.35448622
 Q    319 318 317     1.937859644040   107.04201467   106.24240622
 Q    617 319 318     1.582529620576   129.49820871   216.66218599
 Q    617 319 318     0.853522114535   151.86742341   203.61710309
 Q    269 107  24     2.448775204056    89.97377654    64.18097955
 Q    620 269 107     1.499533260718   101.80934805   108.59106117
 Q    621 620 269     0.821766390162    26.19589389   189.64316805
 Q    463 462 461     2.206241147291   108.39778180   122.42413638
 Q    623 463 462     1.423727502017   131.64271433   273.53157903
 Q    623 463 462     0.786066154977   159.31914934   276.10055566
 Q    569 242 198     2.359512661547   133.43855138   207.87185166
 Q    626 569 242     1.542141368358    68.99146878   338.41799953
 Q    626 569 242     0.832466215531    56.96827161     1.54129428
 Q    142 141 140     1.868287986366   118.86505199   122.09713175
 Q    629 142 141     1.560929210438   145.47327922   186.36832211
 Q    630 629 142     0.837257427557    24.70303729   142.30383288
 Q    493 491 385     2.028028599404    79.49094396    92.62278081
 Q    632 493 491     1.613133596451   150.46970515    82.88008102
 Q    632 493 491     0.859127464350   167.40392033   127.14896253
 Q    609 608 323     2.361757819930   168.40638414   284.24368456
 Q    635 609 610     1.458560934620    51.80155057   112.07180748
 Q    636 635 609     0.809444253794    27.01533344    52.05894994
 Q    457 455 343     2.125229399383    98.22865394   224.57874131
 Q    638 457 455     1.550354798103   166.14534968   167.75587532
 Q    639 638 457     0.844866853415    25.07454843   207.98832723
 Q    193 191  66     2.336236289419   120.32333872   188.34839228
 Q    641 193 191     1.565439235486   139.46180377     4.09764938
 Q    641 193 191     0.843682404700   161.63005028   349.69299190
 Q    417 416 418     2.388074538200   149.51728205   224.36094198
 Q    644 417 416     1.468502638745    71.19398616   212.36740625
 Q    644 417 416     0.829517932296    48.77044456   232.62538476
 Q    292 291 290     2.033814150801    92.51152999   149.82162916
 Q    647 292 291     1.578353572556   143.34296244   296.54672147
 Q    647 292 291     0.849058301885   164.10476554   324.68065257
 Q    407  36  35     2.295517370877   137.56737304   269.42191455
 Q    650 407  36     1.719563898202    70.24930407   128.39607046
 Q    651 650 407     0.895600357302    18.45989343   308.59425606

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.115396269639     0.00000000     0.00000000
 H      1   2   0     1.977090690155   108.17951361     0.00000000
 C      1   2   3     2.887140384372   114.70512776   235.45514435
 H      4   1   2     2.047368050475   101.55985625   188.84003229
 H      4   1   2     2.002753118117   116.49689028   312.62609577
 C      4   1   2     2.931573757391   117.58993881    72.42731638
 H      7   4   1     2.111171725203   109.85022608   306.46860138
 H      7   4   1     2.027122180780   105.17457638   200.59166607
 C      7   4   1     2.877228277578   118.64798265    72.12271796
 H     10   7   4     2.052159055932   116.11112858    38.13669869
 H     10   7   4     2.057112505565   102.42094370   289.90033771
 O     10   7   4     2.663508485684   115.79086727   175.25526391
 H     13  10   7     1.859436742306   108.44501633   293.11412700
 O      1   2   3     2.604464955398   101.72418536   122.02977252
 H     15   1   2     1.892558600363   110.98882061   312.33352693
 O     15   1   2     5.528442170066   139.04094883    98.24841635
 H     17  15   1     1.770805481876    23.31843886   327.00114822
 H     17  15   1     1.929927628244   123.21400837    18.63915949
 O     11  10   7     4.707694301380   134.71727149   290.52792525
 H     20  11  10     1.778150957632    91.57184218   311.71865422
 H     20  11  10     1.873594608923   139.96454963    73.96684750
 O     13  10   7     5.064501294871   125.46185896    44.11911750
 H     23  13  10     1.897081750253    14.87404959   125.33399299
 H     23  13  10     1.874356852489   103.95597438   216.32745389
 O     11  10   7     5.223648782663   161.75347968   115.76865744
 H     26  11  10     1.853955212223    98.66354057   278.17856966
 H     26  11  10     1.885942894623    50.60086687   170.88156268
 O      6   4   1     5.892461840284   125.72554179    59.22419799
 H     29   6   4     1.841295462235   102.50973223   124.48572143
 H     29   6   4     1.781862443657    90.65673298    33.52225453
 O     25  23  13     4.652296961437   127.86127565   261.00525653
 H     32  25  23     1.838966672776   142.37504361   158.75321813
 H     32  25  23     1.788563642336   104.11402783     9.26792437
 O     26  11  10     5.418145051416   100.55141025    36.09934937
 H     35  26  11     1.754292933750   109.22881228   170.73799142
 H     35  26  11     1.805652850993     5.20572720   139.58180103
 O     26  11  10     5.021731646605   156.38885560   130.70890143
 H     38  26  11     1.833813452840    19.38961704    99.48566010
 H     38  26  11     1.856361384828    91.52779488   261.21954626
 O     30  29   6     3.357123873500   159.65511517   256.36022957
 H     41  30  29     1.828743350647   105.94899383   340.55824963
 H     41  30  29     1.809702623148   109.71807270    86.99973533
 O     16  15   1     4.376134085159   145.47684078   140.00675387
 H     44  16  15     1.777146522735    83.97463273     6.56360348
 H     44  16  15     1.825322852408   116.01821752   267.90792398
 O     17  15   1     5.292380384339   102.14107816   149.74730178
 H     47  17  15     1.820523358187   119.84750467   338.97225466
 H     47  17  15     1.761200425409    20.09091706    33.62456387
 O     27  26  11     4.198340379487   155.89201053   186.21569242
 H     50  27  26     1.917583241375    93.61894687    96.31558520
 H     50  27  26     1.810195877981    93.50751415   208.56020684
 O     25  23  13     5.276398275774   144.05548029    10.50860268
 H     53  25  23     1.835565225364    54.06908794   115.91082690
 H     53  25  23     1.798419707635    66.11789191   246.78774063
 O      2   1   3     6.313693509064   153.52061091   296.67574004
 H     56   2   1     1.867102974538    56.30369926    25.16135450
 H     56   2   1     1.800106734356   147.41333240    95.77965910
 O     43  41  30     4.355767498524   170.43848641    39.14689582
 H     59  43  41     1.750930947628   101.28692144    91.20715050
 H     59  43  41     1.888308307436   152.67821145   257.22786008
 O     32  25  23     5.368984323528    72.74129087   252.77002470
 H     62  32  25     1.743265957019   106.90880320   260.58427287
 H     62  32  25     1.783665239014     6.67628566   354.82893554
 O     19  17  15     3.207027269422   171.80711160   299.21736332
 H     65  19  17     1.804465832446   131.03023428   271.49811563
 H     65  19  17     1.825420669876   120.05781623    85.62640269
 O     21  20  11     3.866187552309   153.38416076   287.03536611
 H     68  21  20     1.822581831883   119.96304051    98.12397948
 H     68  21  20     1.815416139739   128.36157989   246.30032315
 O     70  68  21     5.217458225097    94.07533027   333.21539102
 H     71  70  68     1.775236530728    73.81875747    65.74655639
 H     71  70  68     1.793647772969    53.68701532   306.45949140
 O     30  29   6     5.990491457046    81.24393776   142.90656558
 H     74  30  29     1.829621873752    30.74618204   335.66656433
 H     74  30  29     1.956938925255   100.11612139    71.51831053
 O     22  20  11     3.625418779703   163.23872489    30.57582934
 H     77  22  20     1.853377265969   107.60206963   159.05816534
 H     77  22  20     1.831475149749    88.81354047   266.92718802
 O     54  53  25     3.360951110776   167.65194262   291.62852966
 H     80  54  53     1.803179013893   103.29952493   312.36588970
 H     80  54  53     1.856265197809    96.49434626   199.69086477
 O     31  29   6     3.535404378678   163.21377051   265.29156495
 H     83  31  29     1.826398556414   111.49002360    49.84345967
 H     83  31  29     1.750216968824   143.54591812   197.53114957
 O     57  56   2     3.606803596393   171.65036222   257.20407945
 H     86  57  56     1.869301197429   113.36301147   332.02575977
 H     86  57  56     2.012181239267   120.25883294   211.77368427
 O     30  29   6     5.375930423833   122.92630659    89.55459834
 H     89  30  29     1.803575055852    57.34565297   171.07749225
 H     89  30  29     1.807530702792    62.96325211   303.16895090
 O     61  59  43     3.115412843641   167.30554931   176.46659131
 H     92  61  59     1.836926560146   120.94701693   117.49217110
 H     92  61  59     1.831085142260   130.10688203   311.62966944
 O     76  74  30     5.251126967846   122.33632846    24.64579892
 H     95  76  74     1.753783956185    95.11678327    49.89227545
 H     95  76  74     1.841004524652    91.32079693   302.97620173
 O     68  21  20     5.427989557611    84.42599080   337.66155698
 H     98  68  21     1.807530702792   112.53167972   343.15126948
 H     98  68  21     1.801792181507     8.82327495    31.64043561
 O     45  44  16     4.750735419851   143.58614789   141.20193068
 H    101  45  44     1.836634930495    91.90680992   192.83040469
 H    101  45  44     1.790758567027    82.16402185    88.05114488
 O     91  89  30     3.428746509971   166.39532723   318.94732899
 H    104  91  89     1.809702623148   142.49918501   302.88244514
 H    104  91  89     1.819836682865    92.66357572    59.97323367
 O     24  23  25     5.058433655801   131.33195475    92.39139237
 H    107  24  23     1.819836682865    45.68388612   192.57546406
 H    107  24  23     1.791257038454   137.58654738   242.20652923
 O     23  13  10     5.229763729428   148.75334594    52.31640039
 H    110  23  13     1.785666210295     5.15512436     9.92360897
 H    110  23  13     1.789561669110    92.66376178   158.28537220
 Q     36  35  26     7.225725632075   120.06663071   242.78501407
 Q    113  36  35     2.969997864260   119.07007695   314.85937676
 Q    114 113  36     1.605711315836    23.78701747    58.20479393
 Q     71  70  68    10.692544055743   100.33211694   155.47417264
 Q    116  71  70     2.834211230455    72.69431299   194.78085207
 Q    116  71  70     1.559453484556    79.00815708   220.96869926
 Q     89  30  29     6.835299035073   132.51441181     6.78359431
 Q    119  89  30     2.894182049991   129.49360011   345.87167498
 Q    119  89  30     1.604153776606   121.41644519   315.22403355
 Q     52  50  27    12.317318438794   108.69398938   113.31835128
 Q    122  52  50     2.875924777369     2.41919997   141.21472825
 Q    123 122  52     1.577213930426    25.02001497   218.63083554
 Q     76  74  30     7.742736310297   106.47916029   167.58777450
 Q    125  76  74     3.121424893757     8.39012686   238.33811091
 Q    125  76  74     1.645906985138    18.35882003   330.44389010
 Q     84  83  31     5.926905426391   143.35997246   184.69934494
 Q    128  84  83     2.861609483014   117.33775259   317.56209780
 Q    128  84  83     1.586582371224   140.83697868   300.87449027
 Q    119  89  30     7.320097556910    92.06266531   178.28696943
 Q    131 119  89     2.982416529652    38.18648856   289.76567802
 Q    132 131 119     1.601814628098    23.73724397   177.46673390
 Q     78  77  22     9.423293264337   117.70673048   243.75551950
 Q    134  78  77     2.882931903118   138.90344776   296.73050968
 Q    134  78  77     1.577100718357   162.45767174   309.37553520
 Q    129 128  84    11.257566639689   134.77725665   180.56458393
 Q    137 129 128     2.863730164279    29.78157962   203.61037897
 Q    138 137 129     1.545537215881    25.39997535   188.85531900
 Q     51  50  27     8.815445824462   119.22521862   190.89935330
 Q    140  51  50     3.071836875438   124.77279384   117.72315118
 Q    141 140  51     1.652727295216    23.04766839    67.42493221
 Q     80  54  53     3.648737714489   161.30150341    84.59903858
 Q    143  80  54     2.851170294825   159.94839897    60.12807247
 Q    144 143  80     1.549690652735    25.90117694   142.24839504
 Q     65  19  17     5.132059214144    95.43827266   185.98242383
 Q    146  65  19     2.984331711438    69.85881717   181.78980783
 Q    147 146  65     1.612590906567    24.97742521   205.86029027
 Q    101  45  44     3.259982979558    88.80561572   329.03219419
 Q    149 101  45     2.844210475709   132.24510416   232.09570782
 Q    150 149 101     1.571997736629    26.17899625   172.09557811
 Q    144 143  80     6.634446032639   114.55670544    68.87642681
 Q    152 144 143     2.801196319355   127.39889349   134.54889090
 Q    152 144 143     1.564483255226   128.14646174    99.80494566
 Q     78  77  22     4.853690852279   160.12403434   204.98305484
 Q    155  78  77     2.914959987856    72.89799745   158.68873050
 Q    156 155  78     1.590404112547    25.10118926     0.28330988
 Q     38  26  11     3.671081813278   101.16593272   155.60834432
 Q    158  38  26     2.701581455994   143.91446743   323.37611291
 Q    158  38  26     1.538705950789   170.83324172   288.76078765
 Q    160 158 159     3.828922783404   119.06177057   214.35246895
 Q    161 160 158     2.888129724034   161.11608829   352.14696027
 Q    162 161 160     1.575628221226    26.46143529   130.36825867
 Q     54  53  25     7.323999268191    83.80575334   129.46381372
 Q    164  54  53     2.966930212007    82.05669581    30.17275006
 Q    165 164  54     1.620102673598    24.48231973   174.12863185
 Q    161 160 158     6.272553014644    76.68507080   227.07553361
 Q    167 161 160     2.980619929101    45.98999395    23.09449615
 Q    168 167 161     1.582074385493    23.92836488   116.14504052
 Q     60  59  43    10.729534830397   147.97503028    89.19302221
 Q    170  60  59     2.979661299205    29.17293777    56.90719641
 Q    171 170  60     1.578119334594    20.92801361   302.24665128
 Q     47  17  15     3.571832348139    81.47517554   243.14585954
 Q    173  47  17     2.917959894964   146.31661532    92.36866364
 Q    173  47  17     1.564939705493   171.02228129    90.12670535
 Q    132 131 119     4.239435379866   108.15814446   140.91274616
 Q    176 132 131     3.010601223057   159.42526321   267.11834815
 Q    176 132 131     1.604710214160   169.75862778   359.48156202
 Q     70  68  21     4.333575082850   153.04392322    33.08619356
 Q    179  70  68     2.892392374902    79.96358582   193.90414864
 Q    180 179  70     1.563455754893    25.59086415   330.34949463
 Q    171 170  60     5.014864622170   129.86338324    92.93872328
 Q    182 171 170     2.953902483481    77.96971176   226.92073825
 Q    182 171 170     1.596678804403    57.17054551   214.05155643
 Q    121 119  89     3.616690957240    94.53295226    10.46260067
 Q    185 121 119     2.831374843952   161.53998388   277.53524868
 Q    185 121 119     1.524483194950   166.26340304   165.61827913
 Q    166 165 164     4.397989962965    95.43546895   110.63332437
 Q    188 166 165     2.912263560430   124.45170179   178.47445689
 Q    188 166 165     1.582525761932   141.64723314   202.85550230
 Q     66  65  19     4.382413025966   118.61959426   139.58557064
 Q    191  66  65     2.672008603475    88.31535334     2.47635919
 Q    191  66  65     1.520730615240   107.71291907    23.87376569
 Q    121 119  89     4.157998727649   111.91421125   299.57033704
 Q    194 121 119     2.875676424624   141.02634432   295.02973095
 Q    194 121 119     1.564483255226   154.09629276   334.38435246
 Q     58  56   2     4.598445766697   151.76065212   303.97318687
 Q    197  58  56     2.988935088510    71.43491641   190.29989373
 Q    197  58  56     1.613476459027    48.68398460   188.90230310
 Q     51  50  27     4.175311298518   123.17055553    97.00188507
 Q    200  51  50     3.089514406435    81.42828789    38.94865917
 Q    201 200  51     1.631852648684    21.76030133   204.63184402
 Q    198 197  58     9.214638696760   139.57605419    35.03310291
 Q    203 198 197     2.859549670706    59.50323721   264.56088218
 Q    203 198 197     1.587144969153    71.68419109   238.77714410
 Q    137 129 128     6.058362959592    68.18841496   331.65994520
 Q    206 137 129     2.822405779815    76.01582185    18.79009447
 Q    206 137 129     1.535918437719    98.25000363     6.01478987
 Q    110  23  13     3.335567370273   127.33861772    69.94646486
 Q    209 110  23     2.846218655987   123.46546373   142.89601866
 Q    209 110  23     1.580493552795   148.37217773   130.22023025
 Q    179  70  68     3.949753657223   154.97328602   177.10562718
 Q    212 179  70     2.779568100850   138.27178354   239.34261581
 Q    212 179  70     1.506219607606   141.67814188   281.71702620
 Q    156 155  78     4.424098710233   122.19514745   213.51421778
 Q    215 156 155     2.943487313766    82.97641078   248.26664518
 Q    216 215 156     1.561741752089    25.29052810   356.25386982
 Q    117 116  71     9.107009624211   145.20751644   261.15065057
 Q    218 117 116     2.698208652528    30.18017504   272.55314851
 Q    218 117 116     1.506456676877    57.09409143   269.55882791
 Q    145 144 143     3.972696962289   105.04475570   211.66668248
 Q    221 145 144     2.905204261236   135.36135361    30.33343002
 Q    221 145 144     1.576081443793   158.79264346    13.31465472
 Q     88  86  57     3.997295662703   110.25606534   151.06006096
 Q    224  88  86     2.848789568153    97.72798205   184.63587756
 Q    224  88  86     1.551187771836    72.05398843   188.59189610
 Q    150 149 101     7.557038200724   102.01756389   224.81995038
 Q    227 150 149     2.968374207978    63.11563318   269.66685442
 Q    227 150 149     1.607267345718    84.24267492   256.05389943
 Q    214 212 179     3.871448866903   104.85728740     5.54555809
 Q    230 214 212     2.755697629892   141.27446126    41.26227611
 Q    231 230 214     1.537661225569    27.04722285   229.46777833
 Q    123 122 124     7.507732339133    87.23851489   209.31800159
 Q    233 123 122     2.786945653070   156.50114085   333.26573018
 Q    233 123 122     1.538357787881   130.31498750   329.12865443
 Q    204 203 198     7.154404313560   122.26727518   300.02109817
 Q    236 204 203     2.931756472574    97.18765037   165.16075225
 Q    236 204 203     1.564026671748    83.30146373   147.50454778
 Q     98  68  21     3.796468739024   127.73038778   216.40725788
 Q    239  98  68     2.930294432103   165.38110825   349.49597172
 Q    240 239  98     1.579815568828    24.11581476   142.61560011
 Q    198 197  58     4.608801460364   101.19454297    87.49335917
 Q    242 198 197     3.077760005407   146.44216259   233.72226005
 Q    243 242 198     1.635459440358    22.61056365   313.60404902
 Q    243 242 198     9.481266568957   128.62736256   144.83389798
 Q    245 243 242     2.919244625726    68.71300794   344.66185694
 Q    245 243 242     1.585906990262    44.44228302   338.91790835
 Q    198 197  58     4.407965960613   100.76163854   224.86965598
 Q    248 198 197     3.082339706017    76.18836108   284.51339240
 Q    249 248 198     1.637859555564    21.33772967   273.86551373
 Q    114 113  36     6.152908825896   136.97802076    87.39860894
 Q    251 114 113     3.040639229786    95.09981989   138.37120234
 Q    252 251 114     1.613365791551    23.86230233    36.07422169
 Q     89  30  29     3.836144051860   141.80784234    67.42356666
 Q    254  89  30     2.740689298169   158.16424068    19.36949716
 Q    254  89  30     1.505863933720   172.97500937   256.23590564
 Q     33  32  25     4.653908624996   155.37317541   234.03445862
 Q    257  33  32     2.922179032188    78.53140396   188.24856677
 Q    258 257  33     1.606378370348    24.66074304    17.44360672
 Q     60  59  43     4.756782649406   145.17989988     5.03495371
 Q    260  60  59     2.956983651072    78.21292975    92.17366714
 Q    260  60  59     1.586807434332    56.14232153    88.53253421
 Q    138 137 129     6.635926085840   140.86333814   214.94622204
 Q    263 138 137     3.075670791451    97.90055496    92.97158420
 Q    263 138 137     1.648508525726   109.73503028    73.88915415
 Q    176 132 131     4.160574456527    76.67949591   332.12566562
 Q    266 176 132     2.939906169187   145.01226307   155.71563234
 Q    266 176 132     1.578571841939   147.43435277   198.01045538
 Q    107  24  23     3.372194974210    94.84686466   343.71045281
 Q    269 107  24     3.020548561759   130.65751217   242.93735432
 Q    269 107  24     1.654994485960   152.55989844   260.77279566
 Q     36  35  26     6.058038756793   122.85873162    95.06065795
 Q    272  36  35     3.089514406435    68.02546584    78.63595910
 Q    273 272  36     1.619992458783    20.75338610    67.14622486
 Q     44  16  15     3.553539426512   127.23763527   134.76484311
 Q    275  44  16     3.019188660015   117.92298289    98.27046107
 Q    275  44  16     1.638186571551   141.39474790    88.09157512
 Q    103 101  45     7.696871014172   118.52213895   180.77831767
 Q    278 103 101     3.002346069777   134.94681645   127.69864424
 Q    279 278 103     1.614803877152    22.95772556   168.40365977
 Q    207 206 137     6.340756330801    78.96538743   100.21731335
 Q    281 207 206     2.832635810811    31.40710999   103.77066843
 Q    282 281 207     1.566878135686    25.95691760   101.45422471
 Q    153 152 144     6.192480011498   129.89654897   345.43845358
 Q    284 153 152     2.928648764139    70.80769695   344.00851416
 Q    284 153 152     1.599583687422    50.84044056   324.15967540
 Q    225 224  88     5.081114801616   119.60725086    99.09953944
 Q    287 225 224     2.847034074613    45.77359277   317.78773810
 Q    288 287 225     1.577100718357    27.45836145   210.42621472
 Q    257  33  32     5.093539370937   110.87098526    59.93324840
 Q    290 257  33     2.818290699047    71.80800230   321.41854352
 Q    291 290 257     1.552108358132    26.34537212    88.78598373
 Q    289 288 287     3.488989237436   105.17707108   243.76564793
 Q    293 289 288     2.948033336440   163.50934663   191.85938484
 Q    293 289 288     1.563912505050   160.28474973   105.57530877
 Q     56   2   1     4.209468356146    70.26890529   117.97566735
 Q    296  56   2     2.977263374062   155.94791324   153.95969162
 Q    296  56   2     1.568700352480   165.79507667   224.66721727
 Q     76  74  30     4.352527896384   156.50282948   260.31558657
 Q    299  76  74     2.947609337643    86.39814248   194.07120740
 Q    300 299  76     1.613476459027    24.88871260    57.71695977
 Q    102 101  45     7.123665995149    86.47129696   164.64198198
 Q    302 102 101     3.003475810780    85.14289113   153.28386429
 Q    302 102 101     1.599695308349    95.01758383   134.25130854
 Q    255 254  89     5.367487575618    88.87609726    17.28049831
 Q    305 255 254     2.791298857919    86.37037656   223.94875830
 Q    305 255 254     1.496706045771    65.64276531   205.24555280
 Q    203 198 197     7.515172599895   149.65874976   315.67976794
 Q    308 203 198     2.832950964827   114.55245286    29.12569615
 Q    309 308 203     1.536848170515    26.56283656    27.59680380
 Q    306 305 255     4.346370108019   133.29216250    45.91394861
 Q    311 306 305     2.971800886381    87.63906988    24.50243681
 Q    312 311 306     1.619441272193    24.61637825   220.24030321
 Q    290 257  33     4.210867886249   102.61668550   155.43299205
 Q    314 290 257     2.866285369557    79.20197992   171.30622112
 Q    314 290 257     1.585569191900    80.16987243   197.28511944
 Q    246 245 243     4.586159375735   149.09603821   219.29431683
 Q    317 246 245     2.796539298147    61.81361613   312.55375690
 Q    318 317 246     1.524600314237    26.57409181    72.05798103
 Q    166 165 164     3.649765217838    97.53049837   218.10672932
 Q    320 166 165     2.659818902966   121.91176160   350.17710630
 Q    321 320 166     1.504559076783    28.79135596   163.69149587
 Q    207 206 137     4.531088842668   143.22802934    21.79958639
 Q    323 207 206     3.010363981038    65.69739671   204.15122408
 Q    324 323 207     1.597461407932    24.72379817    40.86229537
 Q    213 212 179     5.457383809950    75.70977763   329.09578850
 Q    326 213 212     2.858238108175    76.34610295    68.26114229
 Q    327 326 213     1.576647788791    25.20305319   257.74835040
 Q    272  36  35     4.380782997446   152.65960987   315.02247017
 Q    329 272  36     2.974083145235    71.67985837   315.88087966
 Q    330 329 272     1.600476436864    25.20642519    29.08658319
 Q    150 149 101     4.370663251973   124.83834553   319.94461687
 Q    332 150 149     2.813090779281    58.99342058    62.23451673
 Q    332 150 149     1.527174666129    74.25815649    40.87277217
 Q    260  60  59     5.233449738570   111.21732832   212.72974583
 Q    335 260  60     3.043397925109   152.55297104   357.86519372
 Q    336 335 260     1.616019719253    22.58660200   241.55283909
 Q    241 240 239     3.990052802196   108.11373970   149.75632683
 Q    338 241 240     2.756215934807   150.90505384   103.44646664
 Q    339 338 241     1.522725324671    26.73807924   174.07072294
 Q    210 209 110     7.206326347377    98.89096205    88.84869493
 Q    341 210 209     2.657602694635    48.81758931    77.07699240
 Q    342 341 210     1.505745357088    29.54206632   246.40417014
 Q    121 119  89     6.459215508610    97.66083045   204.98696730
 Q    344 121 119     3.044160527121    10.65691287    71.54217839
 Q    345 344 121     1.614361525719    21.28408110   304.81344712
 Q    212 179  70     5.570077972597   132.16232077    79.85733117
 Q    347 212 179     2.834967120916   102.15012267    20.90690018
 Q    348 347 212     1.554292565323    25.50085372   250.04374049
 Q    265 263 138     4.211037494654   106.14041561   187.04119277
 Q    350 265 263     2.778411580474   161.60370257   283.61571151
 Q    351 350 265     1.549690652735    27.50826038   130.10249622
 Q    277 275  44     3.983962208932    96.58551494   134.89590914
 Q    353 277 275     2.947064106698   146.13986279   206.75897364
 Q    354 353 277     1.617124236994    26.07693579   157.43243978
 Q    174 173  47     3.914790155096   158.22601887   348.01438128
 Q    356 174 173     3.020489448327    68.16422701   345.86262290
 Q    357 356 174     1.642757960147    23.70998954   249.18114008
 Q    131 119  89     4.380130816189   108.35581619    81.30892248
 Q    359 131 119     2.933887308929    86.62902054   290.29954514
 Q    360 359 131     1.577553517884    24.19731982   157.00472073
 Q    184 182 171     3.620243796650    90.17344498   268.36694119
 Q    362 184 182     2.910730386562   139.28170398   220.83662304
 Q    363 362 184     1.592423674138    24.21073115   149.61150434
 Q    130 128  84     4.444272690490    88.74925490   149.63589960
 Q    365 130 128     3.031641409094   140.51912165   164.38387106
 Q    365 130 128     1.628895697057   162.75812038   175.14038297
 Q    219 218 117     3.716856403217   120.63854402   321.93595806
 Q    368 219 218     2.944093855699    71.23782345   180.24162821
 Q    369 368 219     1.579476467711    25.34809175   282.58982889
 Q    287 225 224     5.035260301288   151.27378650   237.60729750
 Q    371 287 225     2.880639411316    48.15812282    15.57114428
 Q    371 287 225     1.525185775767    73.82165917     9.94414975
 Q     48  47  17     4.937576309039   138.54646581    92.03244474
 Q    374  48  47     2.814613701406    54.10657533   354.74152963
 Q    374  48  47     1.562656120874    67.64732862   329.39872311
 Q    152 144 143     4.794991553956    47.26190935   273.41272400
 Q    377 152 144     2.937901252524    85.34711028   158.54923286
 Q    377 152 144     1.604710214160    64.58311248   144.72206090
 Q    251 114 113     4.385182683904    83.83281917   341.75481583
 Q    380 251 114     2.876173108668    82.44766674   158.17222256
 Q    380 251 114     1.566536234063    65.17660593   176.14853346
 Q    233 123 122     4.230370485613    98.87411476   163.54667722
 Q    383 233 123     2.982296789953    78.55373725   291.42583667
 Q    383 233 123     1.634148800821    68.28646707   314.98394642
 Q    138 137 129     4.278842417876   119.67164986    69.59978123
 Q    386 138 137     3.041108971675    84.31906189    57.37854864
 Q    387 386 138     1.619220745023    23.50584169    99.49964426
 Q    382 380 251     4.425793473526    91.48753814    69.93099224
 Q    389 382 380     2.813661971675   112.91396644   296.32944632
 Q    389 382 380     1.560483620186   136.92509639   281.42557450
 Q    328 327 326     4.342342303439   114.74530771   221.56042325
 Q    392 328 327     2.970959612228   102.07772117   183.06759641
 Q    393 392 328     1.614140304543    24.29107447   176.32074164
 Q    332 150 149     4.459353292375    91.18319391   207.93048363
 Q    395 332 150     2.963618400905   102.63956774    32.86853255
 Q    395 332 150     1.596455132929    79.49704046    40.26614496
 Q    291 290 257     4.327761659814   109.76164242   294.85351463
 Q    398 291 290     2.850230771850    83.64396883   228.05498830
 Q    399 398 291     1.571543336349    25.59866343   316.92059950
 Q    349 348 347     4.016457195601   108.95697800   105.00876019
 Q    401 349 348     3.081007077906   152.53442188   146.58729242
 Q    402 401 349     1.644821795473    21.45125918   202.46836703
 Q    187 185 186     4.514072795673   111.28072454   149.92226261
 Q    404 187 185     2.969997864260   148.17865241   338.20266834
 Q    404 187 185     1.590291839481   161.92170025    31.69314022
 Q     36  35  26     4.849863484155   158.86883775   279.20241991
 Q    407  36  35     2.809343419697    51.36984889   172.97177457
 Q    408 407  36     1.540909155735    27.39324296   303.32810756
 Q    134  78  77     5.255409579632    45.99409168    82.32510115
 Q    410 134  78     3.014276086628    64.20698036    10.20920705
 Q    411 410 134     1.612480178315    23.46626774   330.05781947
 Q    247 245 243     3.980599439248   127.71860543   324.13196094
 Q    413 247 245     2.926392086461   138.07790328   344.32002726
 Q    414 413 247     1.591077584570    25.12296733   155.85715706
 Q    406 404 187     3.596541552704   123.49987719    72.45831191
 Q    416 406 404     2.958734256537   170.38699691   141.89615064
 Q    417 416 406     1.593320435394    24.14724889   199.53578217
 Q     63  62  32     3.968649842255   168.12627080    52.78663064
 Q    419  63  62     2.934434988183    88.06877433   236.83636479
 Q    420 419  63     1.606378370348    24.27405858    77.45309617
 Q    130 128  84     4.130078499996   125.46708610   290.37880055
 Q    422 130 128     2.972641922449   145.52860450    86.40609686
 Q    422 130 128     1.607267345718   154.50089954    43.07739547
 Q     98  68  21     3.441221903090   100.39968000   149.74196085
 Q    425  98  68     3.023798020814   132.41548854   196.59913359
 Q    426 425  98     1.637968568147    22.64787605   156.19611189
 Q    237 236 204     5.934040964688   102.54783802   149.66431662
 Q    428 237 236     2.804317927302    63.44714427   197.28211657
 Q    428 237 236     1.559453484556    84.19270429   180.84870367
 Q    187 185 186     3.683899807556    92.80643067   233.72381376
 Q    431 187 185     2.998597040964   136.46954175    41.95821798
 Q    431 187 185     1.592535796911   160.20712371    35.95831075
 Q    310 309 308     3.879189376496   128.32221985   190.59949876
 Q    434 310 309     2.974083145235   144.68177397    37.76873331
 Q    435 434 310     1.594664631726    25.12736164   184.05370232
 Q    389 382 380     3.437691804867   112.86844514   106.11667997
 Q    437 389 382     2.984212048585    93.08291690    31.38712271
 Q    437 389 382     1.605043984098   106.56066533    11.56814900
 Q    147 146  65     3.789171859528    97.84826429   253.23652583
 Q    440 147 146     2.726253343999   150.31820803   157.30915178
 Q    441 440 147     1.519791022556    28.75246633   172.11208141
 Q    348 347 212     5.090699136456   167.00744912   259.32945636
 Q    443 348 349     3.000144826957    58.45500769   149.38139656
 Q    443 348 349     1.652727295216    55.79663421   179.08609170
 Q    430 428 237     3.559212762495   120.76323454   241.75043209
 Q    446 430 428     2.925781874789   132.68497561   332.65475947
 Q    446 430 428     1.606822919511   157.35238911   340.77911720
 Q    295 293 289     4.231341146105   101.13915402   289.02515791
 Q    449 295 293     2.699267240634   118.58521226   143.66358120
 Q    449 295 293     1.518145336071   146.88100197   146.35699893
 Q    449 295 293     4.736356442639    94.94234602   289.21242169
 Q    452 449 295     2.884913129640   126.44837445    51.87546003
 Q    452 449 295     1.565053797259   117.15895200    80.14937863
 Q    343 342 341     4.196511213274   120.75694614   124.79362471
 Q    455 343 342     2.778411580474   114.27483935   330.24155942
 Q    455 343 342     1.541372587071   140.50154112   331.12239505
 Q    285 284 153     4.164006283280    75.75683008    60.92997673
 Q    458 285 284     2.801769936655   109.07933653   108.98409655
 Q    458 285 284     1.518733285954   111.17215075   137.22146187
 Q    109 107  24     3.885949674427   147.90477812   233.63319388
 Q    461 109 107     3.069859959147    87.34569820   116.93475061
 Q    462 461 109     1.615577700722    22.44715941    54.29466278
 Q    332 150 149     5.148524084813   122.22331728   145.82221911
 Q    464 332 150     2.930050687765   106.50027001    89.53709785
 Q    465 464 332     1.610374894930    25.01155265     5.53262498
 Q    140  51  50     4.993491803688    80.27046774   345.50029692
 Q    467 140  51     3.065319863058    63.64832812   300.54464054
 Q    467 140  51     1.663603097932    40.65880326   303.32525198
 Q    303 302 102     4.214936604281   153.80769720   277.49235904
 Q    470 303 302     2.923828341624    77.63657957   171.34121404
 Q    471 470 303     1.566650209562    25.06585976   297.16180367
 Q    228 227 150     4.051689174536   128.28171820    33.33637845
 Q    473 228 227     2.991084886262    89.04943060   154.39470595
 Q    473 228 227     1.616351153825    69.14077772   165.50993074
 Q    468 467 140     4.015879233714   109.12523690   199.88851681
 Q    476 468 467     2.941727634946    69.75752432   176.96425836
 Q    477 476 468     1.596902444547    25.55354459    43.66365120
 Q    368 219 218     4.012409714107   109.68566435   316.75234807
 Q    479 368 219     2.920345373681    72.86026443    52.72157152
 Q    480 479 368     1.591077584570    25.13963683    58.34778521
 Q    192 191  66     5.039301185794   117.22164310   130.72249620
 Q    482 192 191     2.849541591459   172.31411891   139.75521240
 Q    482 192 191     1.567561715215   146.59365138   161.92557398
 Q    419  63  62     4.427487588094   107.46093862    72.79972840
 Q    485 419  63     2.881878822531    66.05401344    34.81631323
 Q    485 419  63     1.570406760417    45.40042613    14.60535511
 Q    216 215 156     4.534594643121   125.33849881   293.82784045
 Q    488 216 215     2.953539781855   142.90253609    48.23075186
 Q    488 216 215     1.596455132929   157.10503265    86.39483400
 Q    385 383 233     3.603088841050   119.48364915    85.01935923
 Q    491 385 383     3.047209026660   139.59780387   326.74720964
 Q    491 385 383     1.623075644610   152.30392493   357.30972207
 Q    277 275  44     3.823416157824    96.37663124   270.11205144
 Q    494 277 275     2.756798911357   130.81942597     0.91021129
 Q    494 277 275     1.520025975177   144.99261289    34.14196230
 Q    398 291 290     4.624388047619   126.16554918     8.35939676
 Q    497 398 291     2.816008989836    76.44322281    88.34142550
 Q    498 497 398     1.535918437719    25.85835489   317.68083902
 Q    332 150 149     5.123562998038    65.29047797   311.57581581
 Q    500 332 150     2.743424192778   120.53840463   104.14420306
 Q    500 332 150     1.512135189275   143.56270298   127.16806936
 Q    460 458 285     4.235221563442   121.02292800   107.48711454
 Q    503 460 458     3.028341405805   161.35663854   194.38707010
 Q    504 503 460     1.611926422957    23.51832018   140.26438120
 Q    476 468 467     4.596542749876   159.32523691   212.98901913
 Q    506 476 468     2.897265100538   138.66849728   238.52920784
 Q    506 476 468     1.600030124408   163.53049891   222.95448096
 Q    161 160 158     3.745950115217   100.38341401   161.08333492
 Q    509 161 160     2.884356047231   109.37007936   334.28462044
 Q    510 509 161     1.557620450147    25.54611460   107.13445459
 Q    155  78  77     4.927150610604   137.90386965   355.52660997
 Q    512 155  78     2.718579746263    84.67356106   356.47118448
 Q    512 155  78     1.517204142344    58.34170739     2.69646779
 Q    314 290 257     4.755280950086    74.08361953   304.87092993
 Q    515 314 290     2.910055534162    89.66731910   343.36166038
 Q    515 314 290     1.604153776606   110.14581137   327.57130551
 Q    223 221 145     3.876887268726    93.73294013   133.40096853
 Q    518 223 221     2.802534577089   164.29102944   175.79206751
 Q    519 518 223     1.550266638874    27.26107697   139.49953935
 Q    235 233 123     3.993988825109   111.12886806    50.61761517
 Q    521 235 233     2.924927364574   110.26189810    42.09163925
 Q    521 235 233     1.617345050027   133.78201823    29.07602093
 Q    139 138 137     3.914334029381    99.63350338   111.33823687
 Q    524 139 138     2.946397576302   152.33110503   141.62993004
 Q    525 524 139     1.566878135686    22.54449376   129.82990905
 Q    483 482 484     5.547368235039   136.49252290   143.73294145
 Q    527 483 482     2.896217231585    51.26238012    92.25672855
 Q    527 483 482     1.579928586360    32.00264180   113.48605670
 Q    223 221 145     4.209298684514   116.24765376   195.71259649
 Q    530 223 221     2.713386154676   114.35977245   164.87448267
 Q    530 223 221     1.536499586644   141.24720180   154.46156028
 Q    410 134  78     5.771682722695   112.12736441   154.86734361
 Q    533 410 134     2.753623434647    96.64758679    26.36011820
 Q    533 410 134     1.533708063514   124.09076402    22.82777284
 Q     33  32  25     4.056753925610   113.01585037   140.08754055
 Q    536  33  32     2.954809042766    84.39065045   332.01827643
 Q    537 536  33     1.595783930405    23.80144609   168.77897423
 Q    482 192 191     3.968694832929    62.70032555   193.28718310
 Q    539 482 192     2.952149012807   111.73028547    75.66555527
 Q    539 482 192     1.594664631726   118.41051089    51.22274561
 Q    533 410 134     4.314083765673    89.00072519   289.57734337
 Q    542 533 410     2.943426652699    86.08792770   260.68465275
 Q    542 533 410     1.591862941815   101.15361099   279.90455770
 Q     38  26  11     3.566579613884   109.22896475    53.84294811
 Q    545  38  26     2.974323281137   135.15233715   329.14167770
 Q    545  38  26     1.600030124408   157.90841293   331.17937783
 Q    391 389 382     4.059789743385   117.77110113   282.77032139
 Q    548 391 389     2.904896946033   126.00573313   289.58037663
 Q    549 548 391     1.564026671748    24.95334172   172.91656821
 Q    367 365 130     4.488606781680    87.28449962   137.19146462
 Q    551 367 365     2.811440016048   127.41738897   256.64394437
 Q    551 367 365     1.565966232140   153.70826309   251.83225044
 Q    103 101  45     3.961129231324   104.13844286   160.46773325
 Q    554 103 101     2.963979869213    64.86832696   153.07267868
 Q    554 103 101     1.614693300655    85.62273964   137.44446242
 Q    364 363 362     4.106840554437   140.15664034   160.44648464
 Q    557 364 363     2.965846753656   110.33698846    17.88897971
 Q    557 364 363     1.629334102581   136.24308940    13.81610465
 Q    464 332 150     3.864339779339   125.65554520   277.16607316
 Q    560 464 332     2.874247979900    92.22032516    18.77125461
 Q    560 464 332     1.561741752089    69.41131792    28.86706041
 Q    309 308 203     4.065064026412   142.30080028   175.34654972
 Q    563 309 308     3.013209652458    83.49649276   165.88679715
 Q    563 309 308     1.604598942086    77.02860800   144.69866177
 Q    315 314 290     5.488833091079   118.66951570   316.59093460
 Q    566 315 314     2.950999622261    62.53257179   217.79812780
 Q    567 566 315     1.613808415919    24.68769839    31.31431810
 Q    242 198 197     4.471828374377   105.42564048    34.87323280
 Q    569 242 198     2.861609483014    76.21589822     2.87951918
 Q    570 569 242     1.556588419699    25.64205083    49.90858430
 Q    515 314 290     4.170604599582    56.71324643    91.35998299
 Q    572 515 314     3.099035630285   126.47522397   301.52474889
 Q    573 572 515     1.658227952708    21.38113279    29.03962635
 Q    240 239 241     5.285189348641   135.68203846   138.76783465
 Q    575 240 239     2.798390275530    55.43356599   349.01936157
 Q    575 240 239     1.561284366883    40.94374751   316.38151011
 Q     56   2   1     3.550171308713   103.34722761   285.10537378
 Q    578  56   2     2.684475533498   133.35043815   133.94703974
 Q    579 578  56     1.493003243927    28.76920750   200.60560664
 Q    388 387 386     4.077475527137   116.98412421   210.38637570
 Q    581 388 387     2.948457274265   147.67330484   204.08790727
 Q    582 581 388     1.607267345718    23.56259090   193.11665071
 Q    305 255 254     3.990947693723   106.70440175   353.66919681
 Q    584 305 255     2.950091892347    90.98713969   104.88265403
 Q    585 584 305     1.604042465932    25.14919368    62.88760505
 Q    440 147 146     4.627360156114    71.32468538   206.77358561
 Q    587 440 147     2.936320657037    98.37829519   293.04380309
 Q    587 440 147     1.600811089546    84.20619256   312.47735456
 Q    502 500 332     3.785164372880    98.18899338   183.50889052
 Q    590 502 500     2.903605866998   146.72527851    53.46192847
 Q    591 590 502     1.561627418346    23.75161612   185.22984258
 Q    527 483 482     5.251024958327   104.75216560   175.99656287
 Q    593 527 483     2.834400221969   159.10835579   342.90299064
 Q    593 527 483     1.542183256807   134.76130881   338.81160367
 Q    570 569 242     4.323881702181   144.67118463   185.91036976
 Q    596 570 569     2.785728100502    96.22938078   104.28721659
 Q    597 596 570     1.564939705493    27.78809520    10.30413047
 Q    241 240 239     4.171974368762    95.69657164   221.05494927
 Q    599 241 240     2.671072909196   134.62847319   314.95974031
 Q    600 599 241     1.474228637132    28.50669941   201.72529116
 Q    448 446 430     3.832185686433   109.33129434   201.55733159
 Q    602 448 446     3.099035630285   138.31423045   110.26387109
 Q    603 602 448     1.652835327199    21.74439861   240.83669105
 Q    356 174 173     3.852493046034   105.62914686   103.56340609
 Q    605 356 174     2.990666991061    78.21409431    68.77017957
 Q    605 356 174     1.611704867541    56.36014844    73.75372003
 Q    323 207 206     3.893615499168   151.12153287    94.83665694
 Q    608 323 207     2.955836140498    84.23906129   325.00633403
 Q    608 323 207     1.608488884624    67.09060460   307.66077018
 Q    205 203 198     4.248312819065    89.78151540   300.74511124
 Q    611 205 203     2.820317335318   108.74117257    43.52539605
 Q    611 205 203     1.538589905240   131.02329980    30.57111344
 Q    238 236 204     3.988038562055   122.08965891   358.29236758
 Q    614 238 236     3.004426842131   178.00323079   125.90964034
 Q    615 614 238     1.594888554304    22.60909438   304.35448622
 Q    319 318 317     3.662024013214   107.04201467   106.24240622
 Q    617 319 318     2.990547581707   129.49820871   216.66218599
 Q    617 319 318     1.612923045716   151.86742341   203.61710309
 Q    269 107  24     4.627514499203    89.97377654    64.18097955
 Q    620 269 107     2.833707191463   101.80934805   108.59106117
 Q    621 620 269     1.552913423467    26.19589389   189.64316805
 Q    463 462 461     4.169191553768   108.39778180   122.42413638
 Q    623 463 462     2.690455068144   131.64271433   273.53157903
 Q    623 463 462     1.485449756051   159.31914934   276.10055566
 Q    569 242 198     4.458832739843   133.43855138   207.87185166
 Q    626 569 242     2.914224845987    68.99146878   338.41799953
 Q    626 569 242     1.573133163095    56.96827161     1.54129428
 Q    142 141 140     3.530552633527   118.86505199   122.09713175
 Q    629 142 141     2.949728722167   145.47327922   186.36832211
 Q    630 629 142     1.582187241675    24.70303729   142.30383288
 Q    493 491 385     3.832418644633    79.49094396    92.62278081
 Q    632 493 491     3.048380714720   150.46970515    82.88008102
 Q    632 493 491     1.623515621751   167.40392033   127.14896253
 Q    609 608 323     4.463075474314   168.40638414   284.24368456
 Q    635 609 610     2.756280716068    51.80155057   112.07180748
 Q    636 635 609     1.529627960347    27.01533344    52.05894994
 Q    457 455 343     4.016101536591    98.22865394   224.57874131
 Q    638 457 455     2.929745978825   166.14534968   167.75587532
 Q    639 638 457     1.596566972583    25.07454843   207.98832723
 Q    193 191  66     4.414846771131   120.32333872   188.34839228
 Q    641 193 191     2.958251434364   139.46180377     4.09764938
 Q    641 193 191     1.594328688891   161.63005028   349.69299190
 Q    417 416 418     4.512806864589   149.51728205   224.36094198
 Q    644 417 416     2.775067814168    71.19398616   212.36740625
 Q    644 417 416     1.567561715215    48.77044456   232.62538476
 Q    292 291 290     3.843351752308    92.51152999   149.82162916
 Q    647 292 291     2.982655994627   143.34296244   296.54672147
 Q    647 292 291     1.604487662295   164.10476554   324.68065257
 Q    407  36  35     4.337899166617   137.56737304   269.42191455
 Q    650 407  36     3.249504837380    70.24930407   128.39607046
 Q    651 650 407     1.692439400743    18.45989343   308.59425606

---------------------
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 109O    basis set group =>   3
Atom 110H    basis set group =>   2
Atom 111H    basis set group =>   2
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
Atom 649Q    basis set group =>   4
Atom 650Q    basis set group =>   4
Atom 651Q    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 109O    basis set group =>   3
Atom 110H    basis set group =>   2
Atom 111H    basis set group =>   2
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
Atom 649Q    basis set group =>   4
Atom 650Q    basis set group =>   4
Atom 651Q    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 final077.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    652
Number of basis functions                   ...   3012
Number of shells                            ...   1204
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            ...   2676
   # of shells in Aux-J                     ...    940
   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 (  0.5 sec) Dimension = 1204
Calculating pre-screening integrals (ORCA)  ... done (  0.7 sec) Dimension = 976
Organizing shell pair data                  ... done (  2.9 sec)
Shell pair information
Total number of shell pairs                 ...    725410
Shell pairs after pre-screening             ...    267726
Total number of primitive shell pairs       ...   1020642
Primitive shell pairs kept                  ...    316788
          la=0 lb=0:  70685 shell pairs
          la=1 lb=0:  77671 shell pairs
          la=1 lb=1:  21302 shell pairs
          la=2 lb=0:  39583 shell pairs
          la=2 lb=1:  22707 shell pairs
          la=2 lb=2:   5850 shell pairs
          la=3 lb=0:  15463 shell pairs
          la=3 lb=1:   9015 shell pairs
          la=3 lb=2:   4514 shell pairs
          la=3 lb=3:    936 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=   5859.193271044147 Eh

SHARK setup successfully completed in   9.4 seconds

Maximum memory used throughout the entire GTOINT-calculation: 384.9 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       .... 2676
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final077.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  370
 Basis Dimension        Dim             .... 2784
 Nuclear Repulsion      ENuc            ....   5859.1932710441 Eh

Convergence Acceleration:
 DIIS                   CNVDIIS         .... on
   Start iteration      DIISMaxIt       ....    12
   Startup error        DIISStart       ....  0.200000
   # of expansion vecs  DIISMaxEq       ....     5
   Bias factor          DIISBfac        ....   1.050
   Max. coefficient     DIISMaxC        ....  10.000
 Trust-Rad. Augm. Hess. CNVTRAH         .... auto
   Auto Start mean grad. ratio tolernc. ....  1.125000
   Auto Start start iteration           ....    20
   Auto Start num. interpolation iter.  ....    10
   Max. Number of Micro iterations      ....    16
   Max. Number of Macro iterations      .... Maxiter - #DIIS iter
   Number of Davidson start vectors     ....     2
   Converg. threshold I  (grad. norm)   ....   1.000e-05
   Converg. threshold II (energy diff.) ....   1.000e-08
   Grad. Scal. Fac. for Micro threshold ....   0.100
   Minimum threshold for Micro iter.    ....   0.010
   NR start threshold (gradient norm)   ....   0.001
   Initial trust radius                 ....   0.400
   Minimum AH scaling param. (alpha)    ....   1.000
   Maximum AH scaling param. (alpha)    .... 1000.000
   Orbital update algorithm             .... Taylor
   White noise on init. David. guess    .... on
   Maximum white noise                  ....   0.010
   Quad. conv. algorithm                .... NR
 SOSCF                  CNVSOSCF        .... on
   Start iteration      SOSCFMaxIt      ....   150
   Startup grad/error   SOSCFStart      ....  0.003300
 Level Shifting         CNVShift        .... on
   Level shift para.    LevelShift      ....    0.2500
   Turn off err/grad.   ShiftErr        ....    0.0010
 Zerner damping         CNVZerner       .... off
 Static damping         CNVDamp         .... on
   Fraction old density DampFac         ....    0.7000
   Max. Damping (<1)    DampMax         ....    0.9800
   Min. Damping (>=0)   DampMin         ....    0.0000
   Turn off err/grad.   DampErr         ....    0.1000
 Fernandez-Rico         CNVRico         .... off

SCF Procedure:
 Maximum # iterations   MaxIter         ....   500
 SCF integral mode      SCFMode         .... Direct
   Integral package                     .... SHARK and LIBINT hybrid scheme
 Reset frequency        DirectResetFreq ....    20
 Integral Threshold     Thresh          ....  2.500e-11 Eh
 Primitive CutOff       TCut            ....  2.500e-12 Eh

Convergence Tolerance:
 Convergence Check Mode ConvCheckMode   .... Total+1el-Energy
 Convergence forced     ConvForced      .... 0
 Energy Change          TolE            ....  1.000e-08 Eh
 1-El. energy change                    ....  1.000e-05 Eh
 Orbital Gradient       TolG            ....  1.000e-05
 Orbital Rotation angle TolX            ....  1.000e-05
 DIIS Error             TolErr          ....  5.000e-07


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 2.344e-06
Time for diagonalization                   ...    1.231 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.487 sec
Total time needed                          ...    2.769 sec

Time for model grid setup =    2.314 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 (   0.8 sec)
  promolecular density results
     # of electrons  =    369.957019228
     EX              =   -321.162199654
     EC              =    -12.623023361
     EX+EC           =   -333.785223015
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.4 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.6 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

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

Total number of grid points                  ...   477232
Total number of batches                      ...     7653
Average number of points per batch           ...       62
Average number of grid points per atom       ...      732
Time for grid setup =    7.927 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                  ...    60703
Total number of batches                      ...     1183
Average number of points per batch           ...       51
Average number of grid points per atom       ...       93
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                  ...   132323
Total number of batches                      ...     2258
Average number of points per batch           ...       58
Average number of grid points per atom       ...      203
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                  ...   282592
Total number of batches                      ...     4602
Average number of points per batch           ...       61
Average number of grid points per atom       ...      433
UseSFitting                                  ... on

Time for X-Grid setup             =   14.996 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.214 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2926.1567972942   0.000000000000 1.82342699  0.00121116  0.3955515 0.7000
  1  -2927.8784353212  -1.721638026973 1.30657026  0.00086425  0.1545591 0.7000
                               ***Turning on DIIS***
  2  -2928.4258302700  -0.547394948801 0.58250297  0.00060160  0.0350215 0.0000
  3  -2929.4168666949  -0.991036424924 1.21227822  0.00077526  0.0922241 0.0000
  4  -2929.6021685233  -0.185301828364 0.28320342  0.00018894  0.0177717 0.0000
  5  -2929.6081033758  -0.005934852566 0.06889527  0.00005020  0.0053758 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  -2929.60847972  -0.0003763486  0.000210  0.000210  0.007962  0.000012
               *** Restarting incremental Fock matrix formation ***
  7  -2929.60855331  -0.0000735893  0.000117  0.000245  0.012780  0.000040
  8  -2929.60855482  -0.0000015107  0.000138  0.000087  0.004541  0.000008
  9  -2929.60856258  -0.0000077584  0.000016  0.000046  0.005410  0.000009
 10  -2929.60856268  -0.0000000943  0.000014  0.000012  0.001343  0.000001
 11  -2929.60856284  -0.0000001621  0.000003  0.000009  0.002269  0.000003
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -65.296877114 Eh
New exchange energy                            =    -65.296834506 Eh
Exchange energy change after final integration =      0.000042608 Eh
Total energy after final integration           =  -2929.608520160 Eh
Final COS-X integration done in                =   106.387 sec

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

Total Energy       :        -2929.60852016 Eh          -79718.70065 eV

Components:
Nuclear Repulsion  :         5859.19327104 Eh          159436.75451 eV
Electronic Energy  :        -8788.80179120 Eh         -239155.45517 eV
One Electron Energy:       -15826.92800809 Eh         -430672.60607 eV
Two Electron Energy:         7038.12621689 Eh          191517.15091 eV
Max COSX asymmetry :            0.00001315 Eh               0.00036 eV

Virial components:
Potential Energy   :        -5669.73551924 Eh         -154281.34699 eV
Kinetic Energy     :         2740.12699908 Eh           74562.64634 eV
Virial Ratio       :            2.06915063


DFT components:
N(Alpha)           :      185.000124537200 electrons
N(Beta)            :      185.000124537200 electrons
N(Total)           :      370.000249074399 electrons
E(X)               :     -260.066978166523 Eh       
E(C)               :      -14.989781760816 Eh       
E(XC)              :     -275.056759927339 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    7.0427e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    7.1054e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0075e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.0298e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    1.9256e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final077.orca.gbw) ****
             **** DENSITY final077.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final077.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final077.orca.gbw) ****
             **** DENSITY final077.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.178731      -521.8798 
   1   2.0000     -19.178508      -521.8737 
   2   2.0000     -19.176544      -521.8203 
   3   2.0000     -19.170306      -521.6506 
   4   2.0000     -19.168214      -521.5936 
   5   2.0000     -19.166913      -521.5582 
   6   2.0000     -19.165883      -521.5302 
   7   2.0000     -19.165006      -521.5063 
   8   2.0000     -19.158424      -521.3272 
   9   2.0000     -19.158032      -521.3165 
  10   2.0000     -19.157724      -521.3082 
  11   2.0000     -19.155911      -521.2588 
  12   2.0000     -19.153755      -521.2002 
  13   2.0000     -19.153543      -521.1944 
  14   2.0000     -19.153490      -521.1930 
  15   2.0000     -19.152699      -521.1714 
  16   2.0000     -19.148452      -521.0559 
  17   2.0000     -19.147562      -521.0317 
  18   2.0000     -19.146849      -521.0122 
  19   2.0000     -19.146722      -521.0088 
  20   2.0000     -19.142568      -520.8958 
  21   2.0000     -19.142475      -520.8932 
  22   2.0000     -19.142433      -520.8921 
  23   2.0000     -19.138126      -520.7749 
  24   2.0000     -19.137997      -520.7714 
  25   2.0000     -19.137509      -520.7581 
  26   2.0000     -19.136146      -520.7210 
  27   2.0000     -19.133497      -520.6489 
  28   2.0000     -19.131851      -520.6041 
  29   2.0000     -19.127704      -520.4913 
  30   2.0000     -19.111932      -520.0621 
  31   2.0000     -19.111724      -520.0564 
  32   2.0000     -19.094072      -519.5761 
  33   2.0000     -19.088417      -519.4222 
  34   2.0000     -10.234520      -278.4955 
  35   2.0000     -10.220912      -278.1251 
  36   2.0000     -10.179936      -277.0101 
  37   2.0000     -10.176179      -276.9079 
  38   2.0000      -1.072132       -29.1742 
  39   2.0000      -1.068065       -29.0635 
  40   2.0000      -1.065968       -29.0065 
  41   2.0000      -1.060602       -28.8605 
  42   2.0000      -1.057796       -28.7841 
  43   2.0000      -1.055401       -28.7189 
  44   2.0000      -1.054857       -28.7041 
  45   2.0000      -1.053162       -28.6580 
  46   2.0000      -1.048508       -28.5313 
  47   2.0000      -1.047542       -28.5051 
  48   2.0000      -1.045505       -28.4496 
  49   2.0000      -1.043507       -28.3953 
  50   2.0000      -1.043354       -28.3911 
  51   2.0000      -1.041178       -28.3319 
  52   2.0000      -1.038952       -28.2713 
  53   2.0000      -1.037991       -28.2452 
  54   2.0000      -1.033648       -28.1270 
  55   2.0000      -1.031343       -28.0643 
  56   2.0000      -1.030233       -28.0341 
  57   2.0000      -1.029857       -28.0238 
  58   2.0000      -1.027672       -27.9644 
  59   2.0000      -1.027158       -27.9504 
  60   2.0000      -1.026165       -27.9234 
  61   2.0000      -1.021657       -27.8007 
  62   2.0000      -1.014570       -27.6079 
  63   2.0000      -1.012059       -27.5395 
  64   2.0000      -1.010660       -27.5015 
  65   2.0000      -1.005778       -27.3686 
  66   2.0000      -1.002078       -27.2679 
  67   2.0000      -1.000427       -27.2230 
  68   2.0000      -0.999810       -27.2062 
  69   2.0000      -0.995165       -27.0798 
  70   2.0000      -0.974388       -26.5144 
  71   2.0000      -0.970302       -26.4033 
  72   2.0000      -0.804478       -21.8910 
  73   2.0000      -0.728643       -19.8274 
  74   2.0000      -0.663438       -18.0531 
  75   2.0000      -0.598811       -16.2945 
  76   2.0000      -0.587174       -15.9778 
  77   2.0000      -0.575445       -15.6587 
  78   2.0000      -0.574252       -15.6262 
  79   2.0000      -0.571316       -15.5463 
  80   2.0000      -0.571190       -15.5429 
  81   2.0000      -0.568864       -15.4796 
  82   2.0000      -0.567704       -15.4480 
  83   2.0000      -0.566745       -15.4219 
  84   2.0000      -0.566662       -15.4197 
  85   2.0000      -0.564335       -15.3563 
  86   2.0000      -0.561694       -15.2845 
  87   2.0000      -0.560124       -15.2418 
  88   2.0000      -0.560064       -15.2401 
  89   2.0000      -0.557801       -15.1785 
  90   2.0000      -0.556660       -15.1475 
  91   2.0000      -0.556369       -15.1396 
  92   2.0000      -0.552222       -15.0267 
  93   2.0000      -0.549564       -14.9544 
  94   2.0000      -0.548503       -14.9255 
  95   2.0000      -0.548415       -14.9231 
  96   2.0000      -0.545512       -14.8441 
  97   2.0000      -0.545292       -14.8382 
  98   2.0000      -0.544992       -14.8300 
  99   2.0000      -0.540239       -14.7007 
 100   2.0000      -0.539372       -14.6771 
 101   2.0000      -0.532144       -14.4804 
 102   2.0000      -0.530546       -14.4369 
 103   2.0000      -0.528893       -14.3919 
 104   2.0000      -0.518797       -14.1172 
 105   2.0000      -0.512042       -13.9334 
 106   2.0000      -0.509706       -13.8698 
 107   2.0000      -0.504100       -13.7172 
 108   2.0000      -0.501764       -13.6537 
 109   2.0000      -0.492966       -13.4143 
 110   2.0000      -0.486363       -13.2346 
 111   2.0000      -0.478348       -13.0165 
 112   2.0000      -0.471240       -12.8231 
 113   2.0000      -0.466572       -12.6961 
 114   2.0000      -0.459528       -12.5044 
 115   2.0000      -0.458533       -12.4773 
 116   2.0000      -0.456662       -12.4264 
 117   2.0000      -0.449078       -12.2200 
 118   2.0000      -0.448447       -12.2029 
 119   2.0000      -0.445874       -12.1329 
 120   2.0000      -0.441242       -12.0068 
 121   2.0000      -0.438524       -11.9328 
 122   2.0000      -0.436245       -11.8708 
 123   2.0000      -0.434385       -11.8202 
 124   2.0000      -0.433999       -11.8097 
 125   2.0000      -0.432114       -11.7584 
 126   2.0000      -0.431215       -11.7340 
 127   2.0000      -0.429673       -11.6920 
 128   2.0000      -0.426113       -11.5951 
 129   2.0000      -0.424820       -11.5599 
 130   2.0000      -0.420081       -11.4310 
 131   2.0000      -0.417105       -11.3500 
 132   2.0000      -0.416547       -11.3348 
 133   2.0000      -0.413463       -11.2509 
 134   2.0000      -0.409957       -11.1555 
 135   2.0000      -0.404342       -11.0027 
 136   2.0000      -0.401977       -10.9384 
 137   2.0000      -0.398658       -10.8480 
 138   2.0000      -0.395260       -10.7556 
 139   2.0000      -0.394852       -10.7445 
 140   2.0000      -0.394451       -10.7335 
 141   2.0000      -0.391331       -10.6487 
 142   2.0000      -0.388456       -10.5704 
 143   2.0000      -0.386666       -10.5217 
 144   2.0000      -0.380475       -10.3533 
 145   2.0000      -0.376471       -10.2443 
 146   2.0000      -0.375086       -10.2066 
 147   2.0000      -0.369821       -10.0633 
 148   2.0000      -0.369549       -10.0559 
 149   2.0000      -0.369092       -10.0435 
 150   2.0000      -0.360518        -9.8102 
 151   2.0000      -0.359450        -9.7811 
 152   2.0000      -0.358186        -9.7467 
 153   2.0000      -0.356526        -9.7016 
 154   2.0000      -0.356410        -9.6984 
 155   2.0000      -0.356016        -9.6877 
 156   2.0000      -0.354904        -9.6574 
 157   2.0000      -0.352552        -9.5934 
 158   2.0000      -0.351893        -9.5755 
 159   2.0000      -0.351774        -9.5723 
 160   2.0000      -0.350752        -9.5444 
 161   2.0000      -0.347708        -9.4616 
 162   2.0000      -0.346747        -9.4355 
 163   2.0000      -0.346035        -9.4161 
 164   2.0000      -0.343206        -9.3391 
 165   2.0000      -0.342817        -9.3285 
 166   2.0000      -0.341043        -9.2802 
 167   2.0000      -0.338500        -9.2111 
 168   2.0000      -0.336836        -9.1658 
 169   2.0000      -0.335833        -9.1385 
 170   2.0000      -0.333457        -9.0738 
 171   2.0000      -0.332276        -9.0417 
 172   2.0000      -0.331289        -9.0148 
 173   2.0000      -0.329737        -8.9726 
 174   2.0000      -0.329168        -8.9571 
 175   2.0000      -0.327875        -8.9219 
 176   2.0000      -0.325997        -8.8708 
 177   2.0000      -0.320617        -8.7244 
 178   2.0000      -0.319956        -8.7065 
 179   2.0000      -0.311650        -8.4804 
 180   2.0000      -0.307493        -8.3673 
 181   2.0000      -0.302848        -8.2409 
 182   2.0000      -0.289108        -7.8670 
 183   2.0000      -0.283848        -7.7239 
 184   2.0000      -0.278203        -7.5703 
 185   0.0000      -0.043618        -1.1869 
 186   0.0000      -0.036099        -0.9823 
 187   0.0000      -0.022953        -0.6246 
 188   0.0000      -0.017032        -0.4635 
 189   0.0000      -0.009803        -0.2668 
 190   0.0000      -0.005257        -0.1430 
 191   0.0000      -0.001816        -0.0494 
 192   0.0000       0.004662         0.1268 
 193   0.0000       0.007180         0.1954 
 194   0.0000       0.009561         0.2602 
 195   0.0000       0.015837         0.4310 
 196   0.0000       0.021865         0.5950 
 197   0.0000       0.026149         0.7115 
 198   0.0000       0.027021         0.7353 
 199   0.0000       0.030733         0.8363 
 200   0.0000       0.033218         0.9039 
 201   0.0000       0.037039         1.0079 
 202   0.0000       0.040133         1.0921 
 203   0.0000       0.042587         1.1589 
 204   0.0000       0.044585         1.2132 
 205   0.0000       0.046817         1.2740 
 206   0.0000       0.050282         1.3682 
 207   0.0000       0.053603         1.4586 
 208   0.0000       0.055472         1.5095 
 209   0.0000       0.057820         1.5734 
 210   0.0000       0.062451         1.6994 
 211   0.0000       0.063901         1.7388 
 212   0.0000       0.064260         1.7486 
 213   0.0000       0.068972         1.8768 
 214   0.0000       0.069710         1.8969 
 215   0.0000       0.072743         1.9794 
 216   0.0000       0.074053         2.0151 
 217   0.0000       0.078285         2.1302 
 218   0.0000       0.080422         2.1884 
 219   0.0000       0.082842         2.2542 
 220   0.0000       0.085214         2.3188 
 221   0.0000       0.085832         2.3356 
 222   0.0000       0.088047         2.3959 
 223   0.0000       0.090289         2.4569 
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 1560   0.0000       3.363267        91.5191 
 1561   0.0000       3.366311        91.6020 
 1562   0.0000       3.370303        91.7106 
 1563   0.0000       3.371913        91.7544 
 1564   0.0000       3.374546        91.8261 
 1565   0.0000       3.375422        91.8499 
 1566   0.0000       3.380313        91.9830 
 1567   0.0000       3.382873        92.0526 
 1568   0.0000       3.383859        92.0795 
 1569   0.0000       3.386304        92.1460 
 1570   0.0000       3.392662        92.3190 
 1571   0.0000       3.394646        92.3730 
 1572   0.0000       3.394984        92.3822 
 1573   0.0000       3.400776        92.5398 
 1574   0.0000       3.402823        92.5955 
 1575   0.0000       3.404248        92.6343 
 1576   0.0000       3.406768        92.7029 
 1577   0.0000       3.408958        92.7624 
 1578   0.0000       3.412552        92.8603 
 1579   0.0000       3.412723        92.8649 
 1580   0.0000       3.417059        92.9829 
 1581   0.0000       3.419991        93.0627 
 1582   0.0000       3.422685        93.1360 
 1583   0.0000       3.425709        93.2183 
 1584   0.0000       3.426722        93.2458 
 1585   0.0000       3.428754        93.3011 
 1586   0.0000       3.429341        93.3171 
 1587   0.0000       3.429897        93.3322 
 1588   0.0000       3.433948        93.4425 
 1589   0.0000       3.435669        93.4893 
 1590   0.0000       3.436724        93.5180 
 1591   0.0000       3.439072        93.5819 
 1592   0.0000       3.440481        93.6202 
 1593   0.0000       3.444170        93.7206 
 1594   0.0000       3.446017        93.7709 
 1595   0.0000       3.449999        93.8793 
 1596   0.0000       3.452633        93.9509 
 1597   0.0000       3.454901        94.0126 
 1598   0.0000       3.457251        94.0766 
 1599   0.0000       3.459963        94.1504 
 1600   0.0000       3.462545        94.2206 
 1601   0.0000       3.465423        94.2989 
 1602   0.0000       3.467593        94.3580 
 1603   0.0000       3.470166        94.4280 
 1604   0.0000       3.471210        94.4564 
 1605   0.0000       3.473664        94.5232 
 1606   0.0000       3.474608        94.5489 
 1607   0.0000       3.478028        94.6420 
 1608   0.0000       3.481689        94.7416 
 1609   0.0000       3.485589        94.8477 
 1610   0.0000       3.487733        94.9060 
 1611   0.0000       3.490561        94.9830 
 1612   0.0000       3.494452        95.0889 
 1613   0.0000       3.494938        95.1021 
 1614   0.0000       3.496466        95.1437 
 1615   0.0000       3.499849        95.2357 
 1616   0.0000       3.502347        95.3037 
 1617   0.0000       3.503749        95.3419 
 1618   0.0000       3.506261        95.4102 
 1619   0.0000       3.507902        95.4549 
 1620   0.0000       3.512657        95.5843 
 1621   0.0000       3.515130        95.6515 
 1622   0.0000       3.521462        95.8238 
 1623   0.0000       3.522596        95.8547 
 1624   0.0000       3.523077        95.8678 
 1625   0.0000       3.528463        96.0144 
 1626   0.0000       3.529847        96.0520 
 1627   0.0000       3.533588        96.1538 
 1628   0.0000       3.536958        96.2455 
 1629   0.0000       3.540953        96.3542 
 1630   0.0000       3.544850        96.4603 
 1631   0.0000       3.547057        96.5203 
 1632   0.0000       3.551818        96.6499 
 1633   0.0000       3.555839        96.7593 
 1634   0.0000       3.556435        96.7755 
 1635   0.0000       3.559449        96.8575 
 1636   0.0000       3.565420        97.0200 
 1637   0.0000       3.567996        97.0901 
 1638   0.0000       3.571362        97.1817 
 1639   0.0000       3.572625        97.2161 
 1640   0.0000       3.574894        97.2778 
 1641   0.0000       3.576802        97.3297 
 1642   0.0000       3.578050        97.3637 
 1643   0.0000       3.582523        97.4854 
 1644   0.0000       3.584470        97.5384 
 1645   0.0000       3.587604        97.6237 
 1646   0.0000       3.589420        97.6731 
 1647   0.0000       3.594835        97.8204 
 1648   0.0000       3.599072        97.9357 
 1649   0.0000       3.601449        98.0004 
 1650   0.0000       3.603599        98.0589 
 1651   0.0000       3.607135        98.1551 
 1652   0.0000       3.614498        98.3555 
 1653   0.0000       3.615610        98.3858 
 1654   0.0000       3.616537        98.4110 
 1655   0.0000       3.621371        98.5425 
 1656   0.0000       3.623842        98.6097 
 1657   0.0000       3.627610        98.7123 
 1658   0.0000       3.630006        98.7775 
 1659   0.0000       3.633651        98.8767 
 1660   0.0000       3.635302        98.9216 
 1661   0.0000       3.638495        99.0085 
 1662   0.0000       3.641273        99.0841 
 1663   0.0000       3.642907        99.1285 
 1664   0.0000       3.646324        99.2215 
 1665   0.0000       3.648733        99.2871 
 1666   0.0000       3.649287        99.3021 
 1667   0.0000       3.653190        99.4084 
 1668   0.0000       3.654965        99.4567 
 1669   0.0000       3.656415        99.4961 
 1670   0.0000       3.658573        99.5548 
 1671   0.0000       3.661007        99.6211 
 1672   0.0000       3.663993        99.7023 
 1673   0.0000       3.665643        99.7472 
 1674   0.0000       3.668853        99.8346 
 1675   0.0000       3.670327        99.8747 
 1676   0.0000       3.674793        99.9962 
 1677   0.0000       3.678299       100.0916 
 1678   0.0000       3.682212       100.1981 
 1679   0.0000       3.683707       100.2388 
 1680   0.0000       3.686936       100.3266 
 1681   0.0000       3.688178       100.3604 
 1682   0.0000       3.690518       100.4241 
 1683   0.0000       3.691145       100.4412 
 1684   0.0000       3.693259       100.4987 
 1685   0.0000       3.698407       100.6388 
 1686   0.0000       3.700951       100.7080 
 1687   0.0000       3.703481       100.7768 
 1688   0.0000       3.705663       100.8362 
 1689   0.0000       3.706110       100.8484 
 1690   0.0000       3.711627       100.9985 
 1691   0.0000       3.712417       101.0200 
 1692   0.0000       3.715200       101.0957 
 1693   0.0000       3.716175       101.1222 
 1694   0.0000       3.719378       101.2094 
 1695   0.0000       3.721540       101.2682 
 1696   0.0000       3.721683       101.2721 
 1697   0.0000       3.723798       101.3297 
 1698   0.0000       3.729276       101.4788 
 1699   0.0000       3.729871       101.4949 
 1700   0.0000       3.732207       101.5585 
 1701   0.0000       3.734333       101.6164 
 1702   0.0000       3.736137       101.6654 
 1703   0.0000       3.741000       101.7978 
 1704   0.0000       3.742432       101.8368 
 1705   0.0000       3.744065       101.8812 
 1706   0.0000       3.746256       101.9408 
 1707   0.0000       3.752243       102.1037 
 1708   0.0000       3.752925       102.1223 
 1709   0.0000       3.755045       102.1800 
 1710   0.0000       3.757902       102.2577 
 1711   0.0000       3.761361       102.3518 
 1712   0.0000       3.764562       102.4389 
 1713   0.0000       3.764744       102.4439 
 1714   0.0000       3.770493       102.6003 
 1715   0.0000       3.772400       102.6522 
 1716   0.0000       3.775486       102.7362 
 1717   0.0000       3.778031       102.8055 
 1718   0.0000       3.779919       102.8568 
 1719   0.0000       3.782593       102.9296 
 1720   0.0000       3.785177       102.9999 
 1721   0.0000       3.789245       103.1106 
 1722   0.0000       3.792862       103.2090 
 1723   0.0000       3.795294       103.2752 
 1724   0.0000       3.798692       103.3677 
 1725   0.0000       3.799571       103.3916 
 1726   0.0000       3.804639       103.5295 
 1727   0.0000       3.807345       103.6031 
 1728   0.0000       3.811455       103.7150 
 1729   0.0000       3.812077       103.7319 
 1730   0.0000       3.816243       103.8453 
 1731   0.0000       3.816974       103.8651 
 1732   0.0000       3.821223       103.9808 
 1733   0.0000       3.825331       104.0926 
 1734   0.0000       3.828354       104.1748 
 1735   0.0000       3.832039       104.2751 
 1736   0.0000       3.833956       104.3272 
 1737   0.0000       3.836181       104.3878 
 1738   0.0000       3.838410       104.4485 
 1739   0.0000       3.840850       104.5148 
 1740   0.0000       3.845557       104.6429 
 1741   0.0000       3.850527       104.7782 
 1742   0.0000       3.850610       104.7804 
 1743   0.0000       3.852747       104.8386 
 1744   0.0000       3.855688       104.9186 
 1745   0.0000       3.858350       104.9910 
 1746   0.0000       3.860419       105.0473 
 1747   0.0000       3.864439       105.1567 
 1748   0.0000       3.865083       105.1743 
 1749   0.0000       3.868787       105.2751 
 1750   0.0000       3.870073       105.3100 
 1751   0.0000       3.871944       105.3610 
 1752   0.0000       3.875002       105.4442 
 1753   0.0000       3.876993       105.4983 
 1754   0.0000       3.880117       105.5833 
 1755   0.0000       3.885628       105.7333 
 1756   0.0000       3.887046       105.7719 
 1757   0.0000       3.890037       105.8533 
 1758   0.0000       3.892502       105.9204 
 1759   0.0000       3.893649       105.9516 
 1760   0.0000       3.894945       105.9868 
 1761   0.0000       3.896735       106.0356 
 1762   0.0000       3.901907       106.1763 
 1763   0.0000       3.903533       106.2205 
 1764   0.0000       3.905488       106.2737 
 1765   0.0000       3.907754       106.3354 
 1766   0.0000       3.909806       106.3912 
 1767   0.0000       3.910632       106.4137 
 1768   0.0000       3.912895       106.4753 
 1769   0.0000       3.915556       106.5477 
 1770   0.0000       3.917870       106.6106 
 1771   0.0000       3.918163       106.6186 
 1772   0.0000       3.919711       106.6607 
 1773   0.0000       3.922459       106.7355 
 1774   0.0000       3.925070       106.8066 
 1775   0.0000       3.928687       106.9050 
 1776   0.0000       3.930455       106.9531 
 1777   0.0000       3.933861       107.0458 
 1778   0.0000       3.934921       107.0746 
 1779   0.0000       3.938426       107.1700 
 1780   0.0000       3.940868       107.2365 
 1781   0.0000       3.941549       107.2550 
 1782   0.0000       3.942186       107.2723 
 1783   0.0000       3.943062       107.2962 
 1784   0.0000       3.945473       107.3618 
 1785   0.0000       3.946834       107.3988 
 1786   0.0000       3.948962       107.4567 
 1787   0.0000       3.950903       107.5095 
 1788   0.0000       3.952158       107.5437 
 1789   0.0000       3.953044       107.5678 
 1790   0.0000       3.955604       107.6375 
 1791   0.0000       3.956131       107.6518 
 1792   0.0000       3.959831       107.7525 
 1793   0.0000       3.960707       107.7763 
 1794   0.0000       3.962484       107.8247 
 1795   0.0000       3.964733       107.8859 
 1796   0.0000       3.965918       107.9181 
 1797   0.0000       3.966469       107.9331 
 1798   0.0000       3.971353       108.0660 
 1799   0.0000       3.974589       108.1541 
 1800   0.0000       3.977716       108.2391 
 1801   0.0000       3.978691       108.2657 
 1802   0.0000       3.980536       108.3159 
 1803   0.0000       3.981321       108.3372 
 1804   0.0000       3.982020       108.3563 
 1805   0.0000       3.983401       108.3938 
 1806   0.0000       3.986260       108.4716 
 1807   0.0000       3.987037       108.4928 
 1808   0.0000       3.989223       108.5523 
 1809   0.0000       3.990091       108.5759 
 1810   0.0000       3.992455       108.6402 
 1811   0.0000       3.994640       108.6997 
 1812   0.0000       3.994908       108.7070 
 1813   0.0000       3.996337       108.7458 
 1814   0.0000       4.001408       108.8838 
 1815   0.0000       4.003875       108.9510 
 1816   0.0000       4.005281       108.9892 
 1817   0.0000       4.005890       109.0058 
 1818   0.0000       4.007829       109.0586 
 1819   0.0000       4.010539       109.1323 
 1820   0.0000       4.013563       109.2146 
 1821   0.0000       4.014602       109.2429 
 1822   0.0000       4.015600       109.2700 
 1823   0.0000       4.016790       109.3024 
 1824   0.0000       4.018168       109.3399 
 1825   0.0000       4.019337       109.3717 
 1826   0.0000       4.021108       109.4199 
 1827   0.0000       4.022537       109.4588 
 1828   0.0000       4.025769       109.5467 
 1829   0.0000       4.026132       109.5566 
 1830   0.0000       4.028964       109.6337 
 1831   0.0000       4.029519       109.6488 
 1832   0.0000       4.030619       109.6787 
 1833   0.0000       4.032946       109.7420 
 1834   0.0000       4.035931       109.8233 
 1835   0.0000       4.037684       109.8710 
 1836   0.0000       4.039914       109.9316 
 1837   0.0000       4.043096       110.0182 
 1838   0.0000       4.044289       110.0507 
 1839   0.0000       4.045888       110.0942 
 1840   0.0000       4.047019       110.1250 
 1841   0.0000       4.048249       110.1584 
 1842   0.0000       4.050248       110.2128 
 1843   0.0000       4.051866       110.2569 
 1844   0.0000       4.052141       110.2644 
 1845   0.0000       4.053841       110.3106 
 1846   0.0000       4.054509       110.3288 
 1847   0.0000       4.056565       110.3847 
 1848   0.0000       4.058106       110.4267 
 1849   0.0000       4.061572       110.5210 
 1850   0.0000       4.062389       110.5432 
 1851   0.0000       4.066392       110.6522 
 1852   0.0000       4.067642       110.6862 
 1853   0.0000       4.069470       110.7359 
 1854   0.0000       4.070400       110.7612 
 1855   0.0000       4.073574       110.8476 
 1856   0.0000       4.074899       110.8836 
 1857   0.0000       4.076711       110.9329 
 1858   0.0000       4.079640       111.0126 
 1859   0.0000       4.081408       111.0608 
 1860   0.0000       4.083198       111.1095 
 1861   0.0000       4.085541       111.1732 
 1862   0.0000       4.089889       111.2915 
 1863   0.0000       4.093116       111.3793 
 1864   0.0000       4.094357       111.4131 
 1865   0.0000       4.097193       111.4903 
 1866   0.0000       4.100844       111.5896 
 1867   0.0000       4.101251       111.6007 
 1868   0.0000       4.104046       111.6768 
 1869   0.0000       4.106110       111.7329 
 1870   0.0000       4.107661       111.7751 
 1871   0.0000       4.109211       111.8173 
 1872   0.0000       4.111546       111.8809 
 1873   0.0000       4.116129       112.0056 
 1874   0.0000       4.118316       112.0651 
 1875   0.0000       4.118554       112.0715 
 1876   0.0000       4.120644       112.1284 
 1877   0.0000       4.121759       112.1588 
 1878   0.0000       4.123524       112.2068 
 1879   0.0000       4.127317       112.3100 
 1880   0.0000       4.129061       112.3575 
 1881   0.0000       4.130650       112.4007 
 1882   0.0000       4.135507       112.5329 
 1883   0.0000       4.137388       112.5841 
 1884   0.0000       4.139770       112.6489 
 1885   0.0000       4.142497       112.7231 
 1886   0.0000       4.143658       112.7547 
 1887   0.0000       4.146280       112.8260 
 1888   0.0000       4.151006       112.9546 
 1889   0.0000       4.151363       112.9643 
 1890   0.0000       4.153141       113.0127 
 1891   0.0000       4.153465       113.0215 
 1892   0.0000       4.160149       113.2034 
 1893   0.0000       4.160979       113.2260 
 1894   0.0000       4.163618       113.2978 
 1895   0.0000       4.165823       113.3578 
 1896   0.0000       4.168488       113.4303 
 1897   0.0000       4.169422       113.4557 
 1898   0.0000       4.171708       113.5179 
 1899   0.0000       4.172277       113.5334 
 1900   0.0000       4.175970       113.6339 
 1901   0.0000       4.181863       113.7943 
 1902   0.0000       4.183639       113.8426 
 1903   0.0000       4.184598       113.8687 
 1904   0.0000       4.187253       113.9409 
 1905   0.0000       4.189256       113.9954 
 1906   0.0000       4.191032       114.0438 
 1907   0.0000       4.191708       114.0622 
 1908   0.0000       4.196433       114.1907 
 1909   0.0000       4.200030       114.2886 
 1910   0.0000       4.200505       114.3015 
 1911   0.0000       4.203446       114.3816 
 1912   0.0000       4.206039       114.4521 
 1913   0.0000       4.206404       114.4621 
 1914   0.0000       4.207254       114.4852 
 1915   0.0000       4.209367       114.5427 
 1916   0.0000       4.215673       114.7143 
 1917   0.0000       4.220782       114.8533 
 1918   0.0000       4.221329       114.8682 
 1919   0.0000       4.224989       114.9678 
 1920   0.0000       4.227448       115.0347 
 1921   0.0000       4.229169       115.0815 
 1922   0.0000       4.231126       115.1348 
 1923   0.0000       4.235433       115.2520 
 1924   0.0000       4.238271       115.3292 
 1925   0.0000       4.241811       115.4255 
 1926   0.0000       4.245108       115.5153 
 1927   0.0000       4.246746       115.5598 
 1928   0.0000       4.250992       115.6754 
 1929   0.0000       4.252529       115.7172 
 1930   0.0000       4.256882       115.8357 
 1931   0.0000       4.260275       115.9280 
 1932   0.0000       4.262718       115.9944 
 1933   0.0000       4.267128       116.1144 
 1934   0.0000       4.269712       116.1848 
 1935   0.0000       4.274392       116.3121 
 1936   0.0000       4.276820       116.3782 
 1937   0.0000       4.277378       116.3934 
 1938   0.0000       4.279078       116.4396 
 1939   0.0000       4.284194       116.5788 
 1940   0.0000       4.285232       116.6071 
 1941   0.0000       4.286845       116.6510 
 1942   0.0000       4.289361       116.7195 
 1943   0.0000       4.291578       116.7798 
 1944   0.0000       4.297286       116.9351 
 1945   0.0000       4.300900       117.0334 
 1946   0.0000       4.304533       117.1323 
 1947   0.0000       4.308401       117.2375 
 1948   0.0000       4.309371       117.2639 
 1949   0.0000       4.310306       117.2894 
 1950   0.0000       4.318333       117.5078 
 1951   0.0000       4.321942       117.6060 
 1952   0.0000       4.324267       117.6693 
 1953   0.0000       4.326600       117.7328 
 1954   0.0000       4.331928       117.8778 
 1955   0.0000       4.334226       117.9403 
 1956   0.0000       4.340061       118.0991 
 1957   0.0000       4.341907       118.1493 
 1958   0.0000       4.344696       118.2252 
 1959   0.0000       4.347086       118.2902 
 1960   0.0000       4.351257       118.4037 
 1961   0.0000       4.352650       118.4416 
 1962   0.0000       4.353515       118.4652 
 1963   0.0000       4.355585       118.5215 
 1964   0.0000       4.365387       118.7882 
 1965   0.0000       4.367592       118.8482 
 1966   0.0000       4.371470       118.9537 
 1967   0.0000       4.375380       119.0601 
 1968   0.0000       4.381806       119.2350 
 1969   0.0000       4.386837       119.3719 
 1970   0.0000       4.388129       119.4071 
 1971   0.0000       4.390284       119.4657 
 1972   0.0000       4.395598       119.6103 
 1973   0.0000       4.400013       119.7304 
 1974   0.0000       4.403130       119.8153 
 1975   0.0000       4.406102       119.8961 
 1976   0.0000       4.411788       120.0509 
 1977   0.0000       4.413095       120.0864 
 1978   0.0000       4.419053       120.2485 
 1979   0.0000       4.425970       120.4368 
 1980   0.0000       4.428176       120.4968 
 1981   0.0000       4.433605       120.6445 
 1982   0.0000       4.435187       120.6876 
 1983   0.0000       4.439194       120.7966 
 1984   0.0000       4.444764       120.9482 
 1985   0.0000       4.449058       121.0650 
 1986   0.0000       4.450716       121.1101 
 1987   0.0000       4.454594       121.2157 
 1988   0.0000       4.459765       121.3564 
 1989   0.0000       4.465644       121.5164 
 1990   0.0000       4.472924       121.7144 
 1991   0.0000       4.478004       121.8527 
 1992   0.0000       4.486022       122.0709 
 1993   0.0000       4.493257       122.2677 
 1994   0.0000       4.494343       122.2973 
 1995   0.0000       4.498861       122.4202 
 1996   0.0000       4.501335       122.4876 
 1997   0.0000       4.506050       122.6158 
 1998   0.0000       4.508096       122.6715 
 1999   0.0000       4.517468       122.9265 
 2000   0.0000       4.521258       123.0297 
 2001   0.0000       4.530561       123.2828 
 2002   0.0000       4.532819       123.3443 
 2003   0.0000       4.540859       123.5631 
 2004   0.0000       4.544440       123.6605 
 2005   0.0000       4.552233       123.8726 
 2006   0.0000       4.555472       123.9607 
 2007   0.0000       4.558563       124.0448 
 2008   0.0000       4.565184       124.2250 
 2009   0.0000       4.566394       124.2579 
 2010   0.0000       4.571281       124.3909 
 2011   0.0000       4.584639       124.7544 
 2012   0.0000       4.587493       124.8320 
 2013   0.0000       4.594962       125.0353 
 2014   0.0000       4.599868       125.1688 
 2015   0.0000       4.602671       125.2450 
 2016   0.0000       4.611925       125.4969 
 2017   0.0000       4.614220       125.5593 
 2018   0.0000       4.621633       125.7610 
 2019   0.0000       4.626252       125.8867 
 2020   0.0000       4.629019       125.9620 
 2021   0.0000       4.635236       126.1312 
 2022   0.0000       4.643654       126.3602 
 2023   0.0000       4.653754       126.6351 
 2024   0.0000       4.657879       126.7473 
 2025   0.0000       4.661598       126.8485 
 2026   0.0000       4.662526       126.8738 
 2027   0.0000       4.662964       126.8857 
 2028   0.0000       4.672047       127.1329 
 2029   0.0000       4.674181       127.1909 
 2030   0.0000       4.676373       127.2506 
 2031   0.0000       4.685340       127.4946 
 2032   0.0000       4.686773       127.5336 
 2033   0.0000       4.689555       127.6093 
 2034   0.0000       4.691427       127.6602 
 2035   0.0000       4.696474       127.7975 
 2036   0.0000       4.700879       127.9174 
 2037   0.0000       4.702925       127.9731 
 2038   0.0000       4.706445       128.0689 
 2039   0.0000       4.711441       128.2048 
 2040   0.0000       4.712139       128.2238 
 2041   0.0000       4.716551       128.3439 
 2042   0.0000       4.719228       128.4167 
 2043   0.0000       4.723080       128.5215 
 2044   0.0000       4.725438       128.5857 
 2045   0.0000       4.726612       128.6176 
 2046   0.0000       4.729349       128.6921 
 2047   0.0000       4.733872       128.8152 
 2048   0.0000       4.735952       128.8718 
 2049   0.0000       4.738532       128.9420 
 2050   0.0000       4.744188       129.0959 
 2051   0.0000       4.748230       129.2059 
 2052   0.0000       4.752659       129.3264 
 2053   0.0000       4.753528       129.3501 
 2054   0.0000       4.755661       129.4081 
 2055   0.0000       4.757581       129.4603 
 2056   0.0000       4.760192       129.5314 
 2057   0.0000       4.761436       129.5653 
 2058   0.0000       4.765588       129.6782 
 2059   0.0000       4.766347       129.6989 
 2060   0.0000       4.770994       129.8253 
 2061   0.0000       4.771916       129.8504 
 2062   0.0000       4.776234       129.9679 
 2063   0.0000       4.777236       129.9952 
 2064   0.0000       4.778382       130.0264 
 2065   0.0000       4.778707       130.0352 
 2066   0.0000       4.782545       130.1397 
 2067   0.0000       4.783276       130.1596 
 2068   0.0000       4.785271       130.2138 
 2069   0.0000       4.788150       130.2922 
 2070   0.0000       4.791620       130.3866 
 2071   0.0000       4.794551       130.4664 
 2072   0.0000       4.795173       130.4833 
 2073   0.0000       4.796175       130.5106 
 2074   0.0000       4.799400       130.5983 
 2075   0.0000       4.802933       130.6944 
 2076   0.0000       4.804416       130.7348 
 2077   0.0000       4.807278       130.8127 
 2078   0.0000       4.809250       130.8664 
 2079   0.0000       4.811193       130.9192 
 2080   0.0000       4.813489       130.9817 
 2081   0.0000       4.818982       131.1312 
 2082   0.0000       4.821359       131.1959 
 2083   0.0000       4.822802       131.2351 
 2084   0.0000       4.824906       131.2924 
 2085   0.0000       4.826743       131.3424 
 2086   0.0000       4.827631       131.3665 
 2087   0.0000       4.828671       131.3948 
 2088   0.0000       4.832009       131.4856 
 2089   0.0000       4.836136       131.5979 
 2090   0.0000       4.838040       131.6498 
 2091   0.0000       4.840821       131.7254 
 2092   0.0000       4.842915       131.7824 
 2093   0.0000       4.845122       131.8425 
 2094   0.0000       4.849203       131.9535 
 2095   0.0000       4.851548       132.0173 
 2096   0.0000       4.855066       132.1131 
 2097   0.0000       4.856400       132.1494 
 2098   0.0000       4.857736       132.1857 
 2099   0.0000       4.860464       132.2600 
 2100   0.0000       4.862441       132.3138 
 2101   0.0000       4.865378       132.3937 
 2102   0.0000       4.867260       132.4449 
 2103   0.0000       4.870724       132.5391 
 2104   0.0000       4.873580       132.6169 
 2105   0.0000       4.874083       132.6305 
 2106   0.0000       4.876932       132.7081 
 2107   0.0000       4.878707       132.7564 
 2108   0.0000       4.881790       132.8403 
 2109   0.0000       4.882600       132.8623 
 2110   0.0000       4.885387       132.9381 
 2111   0.0000       4.887111       132.9851 
 2112   0.0000       4.896632       133.2441 
 2113   0.0000       4.899053       133.3100 
 2114   0.0000       4.903790       133.4389 
 2115   0.0000       4.905795       133.4935 
 2116   0.0000       4.909277       133.5882 
 2117   0.0000       4.913696       133.7085 
 2118   0.0000       4.915420       133.7554 
 2119   0.0000       4.917006       133.7985 
 2120   0.0000       4.921152       133.9114 
 2121   0.0000       4.927059       134.0721 
 2122   0.0000       4.928238       134.1042 
 2123   0.0000       4.931341       134.1886 
 2124   0.0000       4.933872       134.2575 
 2125   0.0000       4.937419       134.3540 
 2126   0.0000       4.938966       134.3961 
 2127   0.0000       4.943567       134.5213 
 2128   0.0000       4.945377       134.5705 
 2129   0.0000       4.950924       134.7215 
 2130   0.0000       4.955692       134.8512 
 2131   0.0000       4.957693       134.9057 
 2132   0.0000       4.959838       134.9641 
 2133   0.0000       4.960518       134.9826 
 2134   0.0000       4.963530       135.0645 
 2135   0.0000       4.968605       135.2026 
 2136   0.0000       4.969865       135.2369 
 2137   0.0000       4.975057       135.3782 
 2138   0.0000       4.980320       135.5214 
 2139   0.0000       4.982425       135.5787 
 2140   0.0000       4.988301       135.7386 
 2141   0.0000       4.996130       135.9516 
 2142   0.0000       4.997662       135.9933 
 2143   0.0000       5.005348       136.2024 
 2144   0.0000       5.009554       136.3169 
 2145   0.0000       5.010594       136.3452 
 2146   0.0000       5.011813       136.3784 
 2147   0.0000       5.019582       136.5898 
 2148   0.0000       5.021763       136.6491 
 2149   0.0000       5.026326       136.7733 
 2150   0.0000       5.029510       136.8599 
 2151   0.0000       5.032280       136.9353 
 2152   0.0000       5.036292       137.0445 
 2153   0.0000       5.041962       137.1988 
 2154   0.0000       5.045931       137.3068 
 2155   0.0000       5.046439       137.3206 
 2156   0.0000       5.049632       137.4075 
 2157   0.0000       5.050141       137.4213 
 2158   0.0000       5.051003       137.4448 
 2159   0.0000       5.053486       137.5124 
 2160   0.0000       5.055417       137.5649 
 2161   0.0000       5.060844       137.7126 
 2162   0.0000       5.061786       137.7382 
 2163   0.0000       5.064605       137.8149 
 2164   0.0000       5.066484       137.8660 
 2165   0.0000       5.071803       138.0108 
 2166   0.0000       5.076630       138.1421 
 2167   0.0000       5.077286       138.1600 
 2168   0.0000       5.080734       138.2538 
 2169   0.0000       5.084191       138.3479 
 2170   0.0000       5.086431       138.4088 
 2171   0.0000       5.089430       138.4904 
 2172   0.0000       5.092659       138.5783 
 2173   0.0000       5.097839       138.7192 
 2174   0.0000       5.102455       138.8449 
 2175   0.0000       5.105671       138.9324 
 2176   0.0000       5.117425       139.2522 
 2177   0.0000       5.122340       139.3860 
 2178   0.0000       5.126602       139.5019 
 2179   0.0000       5.132226       139.6550 
 2180   0.0000       5.135883       139.7545 
 2181   0.0000       5.141809       139.9157 
 2182   0.0000       5.150052       140.1400 
 2183   0.0000       5.151367       140.1758 
 2184   0.0000       5.155842       140.2976 
 2185   0.0000       5.160484       140.4239 
 2186   0.0000       5.164733       140.5395 
 2187   0.0000       5.169053       140.6571 
 2188   0.0000       5.173322       140.7732 
 2189   0.0000       5.180855       140.9782 
 2190   0.0000       5.184944       141.0895 
 2191   0.0000       5.186221       141.1242 
 2192   0.0000       5.195801       141.3849 
 2193   0.0000       5.200013       141.4996 
 2194   0.0000       5.204560       141.6233 
 2195   0.0000       5.207496       141.7032 
 2196   0.0000       5.207889       141.7139 
 2197   0.0000       5.211622       141.8154 
 2198   0.0000       5.216336       141.9437 
 2199   0.0000       5.224587       142.1682 
 2200   0.0000       5.226751       142.2271 
 2201   0.0000       5.233955       142.4232 
 2202   0.0000       5.237916       142.5309 
 2203   0.0000       5.240232       142.5940 
 2204   0.0000       5.245945       142.7494 
 2205   0.0000       5.249988       142.8594 
 2206   0.0000       5.257628       143.0673 
 2207   0.0000       5.258952       143.1034 
 2208   0.0000       5.268856       143.3729 
 2209   0.0000       5.270927       143.4292 
 2210   0.0000       5.273455       143.4980 
 2211   0.0000       5.279783       143.6702 
 2212   0.0000       5.283731       143.7776 
 2213   0.0000       5.288204       143.8993 
 2214   0.0000       5.289671       143.9393 
 2215   0.0000       5.293013       144.0302 
 2216   0.0000       5.300049       144.2217 
 2217   0.0000       5.306586       144.3996 
 2218   0.0000       5.320702       144.7837 
 2219   0.0000       5.325914       144.9255 
 2220   0.0000       5.331020       145.0644 
 2221   0.0000       5.334862       145.1690 
 2222   0.0000       5.337897       145.2516 
 2223   0.0000       5.341124       145.3394 
 2224   0.0000       5.342659       145.3811 
 2225   0.0000       5.347732       145.5192 
 2226   0.0000       5.349878       145.5776 
 2227   0.0000       5.366389       146.0269 
 2228   0.0000       5.372446       146.1917 
 2229   0.0000       5.386571       146.5761 
 2230   0.0000       5.395076       146.8075 
 2231   0.0000       5.404042       147.0515 
 2232   0.0000       5.408783       147.1805 
 2233   0.0000       5.411954       147.2667 
 2234   0.0000       5.420630       147.5028 
 2235   0.0000       5.431961       147.8112 
 2236   0.0000       5.439736       148.0227 
 2237   0.0000       5.446382       148.2036 
 2238   0.0000       5.454318       148.4195 
 2239   0.0000       5.472249       148.9075 
 2240   0.0000       5.475146       148.9863 
 2241   0.0000       5.491594       149.4339 
 2242   0.0000       5.503641       149.7617 
 2243   0.0000       5.509265       149.9147 
 2244   0.0000       5.514265       150.0508 
 2245   0.0000       5.543496       150.8462 
 2246   0.0000       5.545521       150.9013 
 2247   0.0000       5.576609       151.7472 
 2248   0.0000       5.585449       151.9878 
 2249   0.0000       5.591279       152.1464 
 2250   0.0000       5.599529       152.3709 
 2251   0.0000       5.606242       152.5536 
 2252   0.0000       5.620717       152.9475 
 2253   0.0000       5.631343       153.2366 
 2254   0.0000       5.641931       153.5247 
 2255   0.0000       5.645276       153.6158 
 2256   0.0000       5.659648       154.0069 
 2257   0.0000       5.666800       154.2015 
 2258   0.0000       5.673274       154.3776 
 2259   0.0000       5.675795       154.4462 
 2260   0.0000       5.691915       154.8849 
 2261   0.0000       5.699194       155.0830 
 2262   0.0000       5.703282       155.1942 
 2263   0.0000       5.719401       155.6328 
 2264   0.0000       5.726246       155.8191 
 2265   0.0000       5.732467       155.9884 
 2266   0.0000       5.739698       156.1851 
 2267   0.0000       5.743131       156.2785 
 2268   0.0000       5.748772       156.4321 
 2269   0.0000       5.761018       156.7653 
 2270   0.0000       5.776885       157.1970 
 2271   0.0000       5.779372       157.2647 
 2272   0.0000       5.783055       157.3649 
 2273   0.0000       5.790692       157.5727 
 2274   0.0000       5.795342       157.6993 
 2275   0.0000       5.798062       157.7733 
 2276   0.0000       5.803719       157.9272 
 2277   0.0000       5.808503       158.0574 
 2278   0.0000       5.818283       158.3235 
 2279   0.0000       5.824711       158.4985 
 2280   0.0000       5.831471       158.6824 
 2281   0.0000       5.849844       159.1824 
 2282   0.0000       5.851175       159.2186 
 2283   0.0000       5.858817       159.4265 
 2284   0.0000       5.868829       159.6990 
 2285   0.0000       5.879840       159.9986 
 2286   0.0000       5.885610       160.1556 
 2287   0.0000       5.900904       160.5718 
 2288   0.0000       5.906366       160.7204 
 2289   0.0000       5.915201       160.9608 
 2290   0.0000       5.923059       161.1746 
 2291   0.0000       5.929684       161.3549 
 2292   0.0000       5.946296       161.8069 
 2293   0.0000       5.948576       161.8690 
 2294   0.0000       5.951090       161.9374 
 2295   0.0000       5.979859       162.7202 
 2296   0.0000       5.985720       162.8797 
 2297   0.0000       5.987424       162.9261 
 2298   0.0000       5.988508       162.9556 
 2299   0.0000       5.991431       163.0351 
 2300   0.0000       5.993253       163.0847 
 2301   0.0000       5.995055       163.1337 
 2302   0.0000       5.996231       163.1657 
 2303   0.0000       5.997897       163.2111 
 2304   0.0000       6.006476       163.4445 
 2305   0.0000       6.007809       163.4808 
 2306   0.0000       6.009810       163.5352 
 2307   0.0000       6.013440       163.6340 
 2308   0.0000       6.014929       163.6745 
 2309   0.0000       6.015755       163.6970 
 2310   0.0000       6.021945       163.8655 
 2311   0.0000       6.022513       163.8809 
 2312   0.0000       6.026748       163.9961 
 2313   0.0000       6.030532       164.0991 
 2314   0.0000       6.033130       164.1698 
 2315   0.0000       6.035488       164.2340 
 2316   0.0000       6.037359       164.2849 
 2317   0.0000       6.040094       164.3593 
 2318   0.0000       6.040481       164.3698 
 2319   0.0000       6.045518       164.5069 
 2320   0.0000       6.048198       164.5798 
 2321   0.0000       6.050375       164.6391 
 2322   0.0000       6.052270       164.6906 
 2323   0.0000       6.054778       164.7589 
 2324   0.0000       6.066199       165.0697 
 2325   0.0000       6.066410       165.0754 
 2326   0.0000       6.073960       165.2808 
 2327   0.0000       6.075408       165.3203 
 2328   0.0000       6.079284       165.4257 
 2329   0.0000       6.081538       165.4871 
 2330   0.0000       6.086003       165.6086 
 2331   0.0000       6.089180       165.6950 
 2332   0.0000       6.096588       165.8966 
 2333   0.0000       6.100636       166.0067 
 2334   0.0000       6.101876       166.0405 
 2335   0.0000       6.107365       166.1898 
 2336   0.0000       6.110152       166.2657 
 2337   0.0000       6.116209       166.4305 
 2338   0.0000       6.119130       166.5100 
 2339   0.0000       6.124536       166.6571 
 2340   0.0000       6.134810       166.9367 
 2341   0.0000       6.139922       167.0758 
 2342   0.0000       6.145029       167.2147 
 2343   0.0000       6.150706       167.3692 
 2344   0.0000       6.156356       167.5230 
 2345   0.0000       6.164171       167.7356 
 2346   0.0000       6.171303       167.9297 
 2347   0.0000       6.176015       168.0579 
 2348   0.0000       6.184308       168.2836 
 2349   0.0000       6.186487       168.3429 
 2350   0.0000       6.190081       168.4407 
 2351   0.0000       6.196511       168.6156 
 2352   0.0000       6.205352       168.8562 
 2353   0.0000       6.208557       168.9434 
 2354   0.0000       6.216370       169.1560 
 2355   0.0000       6.227241       169.4519 
 2356   0.0000       6.230483       169.5401 
 2357   0.0000       6.231826       169.5766 
 2358   0.0000       6.237084       169.7197 
 2359   0.0000       6.237942       169.7430 
 2360   0.0000       6.253534       170.1673 
 2361   0.0000       6.269628       170.6052 
 2362   0.0000       6.273594       170.7132 
 2363   0.0000       6.277157       170.8101 
 2364   0.0000       6.282445       170.9540 
 2365   0.0000       6.289188       171.1375 
 2366   0.0000       6.298486       171.3905 
 2367   0.0000       6.305306       171.5761 
 2368   0.0000       6.307192       171.6274 
 2369   0.0000       6.310689       171.7226 
 2370   0.0000       6.315249       171.8467 
 2371   0.0000       6.321627       172.0202 
 2372   0.0000       6.328967       172.2200 
 2373   0.0000       6.338738       172.4858 
 2374   0.0000       6.346517       172.6975 
 2375   0.0000       6.350986       172.8191 
 2376   0.0000       6.371368       173.3737 
 2377   0.0000       6.375175       173.4773 
 2378   0.0000       6.378443       173.5663 
 2379   0.0000       6.385486       173.7579 
 2380   0.0000       6.388396       173.8371 
 2381   0.0000       6.390429       173.8924 
 2382   0.0000       6.401640       174.1975 
 2383   0.0000       6.403687       174.2532 
 2384   0.0000       6.416876       174.6121 
 2385   0.0000       6.421540       174.7390 
 2386   0.0000       6.426806       174.8823 
 2387   0.0000       6.430497       174.9827 
 2388   0.0000       6.433935       175.0763 
 2389   0.0000       6.438995       175.2140 
 2390   0.0000       6.446579       175.4203 
 2391   0.0000       6.450966       175.5397 
 2392   0.0000       6.454134       175.6259 
 2393   0.0000       6.459587       175.7743 
 2394   0.0000       6.463758       175.8878 
 2395   0.0000       6.465033       175.9225 
 2396   0.0000       6.468707       176.0225 
 2397   0.0000       6.468844       176.0262 
 2398   0.0000       6.500035       176.8749 
 2399   0.0000       6.502391       176.9391 
 2400   0.0000       6.505027       177.0108 
 2401   0.0000       6.508215       177.0975 
 2402   0.0000       6.512123       177.2039 
 2403   0.0000       6.512323       177.2093 
 2404   0.0000       6.522153       177.4768 
 2405   0.0000       6.530147       177.6943 
 2406   0.0000       6.535393       177.8371 
 2407   0.0000       6.536442       177.8656 
 2408   0.0000       6.542796       178.0385 
 2409   0.0000       6.545888       178.1227 
 2410   0.0000       6.555224       178.3767 
 2411   0.0000       6.556518       178.4119 
 2412   0.0000       6.565498       178.6563 
 2413   0.0000       6.567490       178.7105 
 2414   0.0000       6.573432       178.8722 
 2415   0.0000       6.575840       178.9377 
 2416   0.0000       6.578881       179.0205 
 2417   0.0000       6.579324       179.0325 
 2418   0.0000       6.581044       179.0793 
 2419   0.0000       6.583386       179.1430 
 2420   0.0000       6.584518       179.1738 
 2421   0.0000       6.587044       179.2426 
 2422   0.0000       6.590393       179.3337 
 2423   0.0000       6.591038       179.3513 
 2424   0.0000       6.595320       179.4678 
 2425   0.0000       6.598336       179.5499 
 2426   0.0000       6.600326       179.6040 
 2427   0.0000       6.601303       179.6306 
 2428   0.0000       6.604493       179.7174 
 2429   0.0000       6.607367       179.7956 
 2430   0.0000       6.610563       179.8826 
 2431   0.0000       6.612317       179.9303 
 2432   0.0000       6.614258       179.9831 
 2433   0.0000       6.616608       180.0471 
 2434   0.0000       6.618855       180.1082 
 2435   0.0000       6.620298       180.1475 
 2436   0.0000       6.622188       180.1989 
 2437   0.0000       6.622947       180.2196 
 2438   0.0000       6.626077       180.3047 
 2439   0.0000       6.626353       180.3122 
 2440   0.0000       6.627367       180.3398 
 2441   0.0000       6.628347       180.3665 
 2442   0.0000       6.630848       180.4345 
 2443   0.0000       6.633132       180.4967 
 2444   0.0000       6.634320       180.5290 
 2445   0.0000       6.637723       180.6216 
 2446   0.0000       6.638715       180.6486 
 2447   0.0000       6.640712       180.7030 
 2448   0.0000       6.642242       180.7446 
 2449   0.0000       6.643382       180.7756 
 2450   0.0000       6.644885       180.8165 
 2451   0.0000       6.647148       180.8781 
 2452   0.0000       6.648524       180.9155 
 2453   0.0000       6.651130       180.9864 
 2454   0.0000       6.652860       181.0335 
 2455   0.0000       6.654176       181.0693 
 2456   0.0000       6.655920       181.1168 
 2457   0.0000       6.658124       181.1768 
 2458   0.0000       6.660952       181.2537 
 2459   0.0000       6.661475       181.2679 
 2460   0.0000       6.663613       181.3261 
 2461   0.0000       6.664066       181.3385 
 2462   0.0000       6.666375       181.4013 
 2463   0.0000       6.667985       181.4451 
 2464   0.0000       6.670046       181.5012 
 2465   0.0000       6.670376       181.5101 
 2466   0.0000       6.671209       181.5328 
 2467   0.0000       6.674366       181.6187 
 2468   0.0000       6.676542       181.6779 
 2469   0.0000       6.677087       181.6928 
 2470   0.0000       6.679503       181.7585 
 2471   0.0000       6.681788       181.8207 
 2472   0.0000       6.683460       181.8662 
 2473   0.0000       6.684762       181.9016 
 2474   0.0000       6.685692       181.9269 
 2475   0.0000       6.688342       181.9990 
 2476   0.0000       6.688743       182.0100 
 2477   0.0000       6.690840       182.0670 
 2478   0.0000       6.696587       182.2234 
 2479   0.0000       6.697622       182.2516 
 2480   0.0000       6.698471       182.2747 
 2481   0.0000       6.701159       182.3478 
 2482   0.0000       6.702839       182.3935 
 2483   0.0000       6.703988       182.4248 
 2484   0.0000       6.705737       182.4724 
 2485   0.0000       6.707513       182.5207 
 2486   0.0000       6.709701       182.5802 
 2487   0.0000       6.711310       182.6240 
 2488   0.0000       6.715602       182.7408 
 2489   0.0000       6.717447       182.7910 
 2490   0.0000       6.718279       182.8137 
 2491   0.0000       6.721543       182.9025 
 2492   0.0000       6.722635       182.9322 
 2493   0.0000       6.725224       183.0027 
 2494   0.0000       6.727550       183.0659 
 2495   0.0000       6.727709       183.0703 
 2496   0.0000       6.729116       183.1086 
 2497   0.0000       6.731572       183.1754 
 2498   0.0000       6.733889       183.2384 
 2499   0.0000       6.734961       183.2676 
 2500   0.0000       6.737260       183.3302 
 2501   0.0000       6.739685       183.3961 
 2502   0.0000       6.740743       183.4249 
 2503   0.0000       6.741933       183.4573 
 2504   0.0000       6.744535       183.5281 
 2505   0.0000       6.744843       183.5365 
 2506   0.0000       6.748456       183.6348 
 2507   0.0000       6.751133       183.7077 
 2508   0.0000       6.752097       183.7339 
 2509   0.0000       6.753101       183.7612 
 2510   0.0000       6.757715       183.8868 
 2511   0.0000       6.759496       183.9352 
 2512   0.0000       6.761498       183.9897 
 2513   0.0000       6.761522       183.9904 
 2514   0.0000       6.762498       184.0169 
 2515   0.0000       6.765633       184.1022 
 2516   0.0000       6.766487       184.1255 
 2517   0.0000       6.768820       184.1890 
 2518   0.0000       6.770484       184.2342 
 2519   0.0000       6.771370       184.2583 
 2520   0.0000       6.773458       184.3152 
 2521   0.0000       6.775166       184.3617 
 2522   0.0000       6.776156       184.3886 
 2523   0.0000       6.777562       184.4269 
 2524   0.0000       6.779893       184.4903 
 2525   0.0000       6.782921       184.5727 
 2526   0.0000       6.786278       184.6640 
 2527   0.0000       6.786385       184.6669 
 2528   0.0000       6.789016       184.7385 
 2529   0.0000       6.790127       184.7688 
 2530   0.0000       6.793761       184.8676 
 2531   0.0000       6.797755       184.9763 
 2532   0.0000       6.801536       185.0792 
 2533   0.0000       6.802070       185.0937 
 2534   0.0000       6.805646       185.1911 
 2535   0.0000       6.808080       185.2573 
 2536   0.0000       6.811179       185.3416 
 2537   0.0000       6.813165       185.3956 
 2538   0.0000       6.815014       185.4460 
 2539   0.0000       6.820443       185.5937 
 2540   0.0000       6.821431       185.6206 
 2541   0.0000       6.822873       185.6598 
 2542   0.0000       6.824594       185.7066 
 2543   0.0000       6.827333       185.7812 
 2544   0.0000       6.830203       185.8593 
 2545   0.0000       6.831709       185.9002 
 2546   0.0000       6.833405       185.9464 
 2547   0.0000       6.834341       185.9719 
 2548   0.0000       6.836659       186.0350 
 2549   0.0000       6.838572       186.0870 
 2550   0.0000       6.842086       186.1826 
 2551   0.0000       6.842571       186.1958 
 2552   0.0000       6.845352       186.2715 
 2553   0.0000       6.849259       186.3778 
 2554   0.0000       6.852785       186.4738 
 2555   0.0000       6.855161       186.5384 
 2556   0.0000       6.856783       186.5826 
 2557   0.0000       6.857648       186.6061 
 2558   0.0000       6.858959       186.6418 
 2559   0.0000       6.861313       186.7058 
 2560   0.0000       6.862917       186.7495 
 2561   0.0000       6.865649       186.8238 
 2562   0.0000       6.870030       186.9430 
 2563   0.0000       6.873663       187.0419 
 2564   0.0000       6.875248       187.0850 
 2565   0.0000       6.876239       187.1120 
 2566   0.0000       6.879777       187.2082 
 2567   0.0000       6.881703       187.2607 
 2568   0.0000       6.883263       187.3031 
 2569   0.0000       6.884311       187.3316 
 2570   0.0000       6.887740       187.4249 
 2571   0.0000       6.892576       187.5565 
 2572   0.0000       6.894507       187.6091 
 2573   0.0000       6.897706       187.6961 
 2574   0.0000       6.906598       187.9381 
 2575   0.0000       6.909585       188.0194 
 2576   0.0000       6.911744       188.0781 
 2577   0.0000       6.914599       188.1558 
 2578   0.0000       6.918636       188.2657 
 2579   0.0000       6.919811       188.2976 
 2580   0.0000       6.927212       188.4990 
 2581   0.0000       6.931729       188.6219 
 2582   0.0000       6.933517       188.6706 
 2583   0.0000       6.936163       188.7426 
 2584   0.0000       6.941726       188.8940 
 2585   0.0000       6.943595       188.9448 
 2586   0.0000       6.946486       189.0235 
 2587   0.0000       6.949176       189.0967 
 2588   0.0000       6.950507       189.1329 
 2589   0.0000       6.953577       189.2164 
 2590   0.0000       6.957903       189.3342 
 2591   0.0000       6.961471       189.4313 
 2592   0.0000       6.962689       189.4644 
 2593   0.0000       6.965541       189.5420 
 2594   0.0000       6.966064       189.5562 
 2595   0.0000       6.968434       189.6207 
 2596   0.0000       6.975119       189.8026 
 2597   0.0000       6.977562       189.8691 
 2598   0.0000       6.980422       189.9469 
 2599   0.0000       6.982493       190.0033 
 2600   0.0000       6.984725       190.0640 
 2601   0.0000       6.992296       190.2701 
 2602   0.0000       6.994799       190.3382 
 2603   0.0000       6.999770       190.4734 
 2604   0.0000       7.003192       190.5665 
 2605   0.0000       7.012181       190.8112 
 2606   0.0000       7.014969       190.8870 
 2607   0.0000       7.018850       190.9926 
 2608   0.0000       7.024348       191.1422 
 2609   0.0000       7.025421       191.1714 
 2610   0.0000       7.027674       191.2327 
 2611   0.0000       7.032328       191.3594 
 2612   0.0000       7.037033       191.4874 
 2613   0.0000       7.040622       191.5851 
 2614   0.0000       7.045154       191.7084 
 2615   0.0000       7.055425       191.9879 
 2616   0.0000       7.064783       192.2425 
 2617   0.0000       7.072485       192.4521 
 2618   0.0000       7.079090       192.6318 
 2619   0.0000       7.088066       192.8761 
 2620   0.0000       7.101839       193.2509 
 2621   0.0000       7.108781       193.4398 
 2622   0.0000       7.111649       193.5178 
 2623   0.0000       7.113097       193.5572 
 2624   0.0000       7.124780       193.8751 
 2625   0.0000       7.137467       194.2203 
 2626   0.0000       7.153072       194.6450 
 2627   0.0000       7.156676       194.7430 
 2628   0.0000       7.169652       195.0962 
 2629   0.0000       7.177631       195.3133 
 2630   0.0000       7.178298       195.3314 
 2631   0.0000       7.192135       195.7080 
 2632   0.0000       7.195271       195.7933 
 2633   0.0000       7.203430       196.0153 
 2634   0.0000       7.210704       196.2132 
 2635   0.0000       7.220796       196.4878 
 2636   0.0000       7.223156       196.5521 
 2637   0.0000       7.231072       196.7675 
 2638   0.0000       7.239654       197.0010 
 2639   0.0000       7.242661       197.0828 
 2640   0.0000       7.258111       197.5032 
 2641   0.0000       7.260540       197.5693 
 2642   0.0000       7.282514       198.1673 
 2643   0.0000       7.284706       198.2269 
 2644   0.0000       7.288717       198.3361 
 2645   0.0000       7.292172       198.4301 
 2646   0.0000       7.296165       198.5388 
 2647   0.0000       7.300512       198.6570 
 2648   0.0000       7.304085       198.7543 
 2649   0.0000       7.308236       198.8672 
 2650   0.0000       7.313203       199.0024 
 2651   0.0000       7.319524       199.1744 
 2652   0.0000       7.323033       199.2698 
 2653   0.0000       7.326244       199.3572 
 2654   0.0000       7.333794       199.5627 
 2655   0.0000       7.337525       199.6642 
 2656   0.0000       7.341628       199.7759 
 2657   0.0000       7.347191       199.9272 
 2658   0.0000       7.350166       200.0082 
 2659   0.0000       7.351938       200.0564 
 2660   0.0000       7.353296       200.0934 
 2661   0.0000       7.359707       200.2678 
 2662   0.0000       7.361377       200.3133 
 2663   0.0000       7.365527       200.4262 
 2664   0.0000       7.373787       200.6509 
 2665   0.0000       7.375606       200.7004 
 2666   0.0000       7.381362       200.8571 
 2667   0.0000       7.383466       200.9143 
 2668   0.0000       7.384360       200.9386 
 2669   0.0000       7.385501       200.9697 
 2670   0.0000       7.393883       201.1978 
 2671   0.0000       7.399547       201.3519 
 2672   0.0000       7.403273       201.4533 
 2673   0.0000       7.404334       201.4822 
 2674   0.0000       7.407348       201.5642 
 2675   0.0000       7.410417       201.6477 
 2676   0.0000       7.418171       201.8587 
 2677   0.0000       7.422311       201.9713 
 2678   0.0000       7.425246       202.0512 
 2679   0.0000       7.433447       202.2744 
 2680   0.0000       7.438902       202.4228 
 2681   0.0000       7.441302       202.4881 
 2682   0.0000       7.445330       202.5977 
 2683   0.0000       7.448452       202.6827 
 2684   0.0000       7.455314       202.8694 
 2685   0.0000       7.459959       202.9958 
 2686   0.0000       7.471192       203.3015 
 2687   0.0000       7.478550       203.5017 
 2688   0.0000       7.480177       203.5460 
 2689   0.0000       7.491326       203.8493 
 2690   0.0000       7.493054       203.8964 
 2691   0.0000       7.497108       204.0067 
 2692   0.0000       7.503799       204.1887 
 2693   0.0000       7.512671       204.4302 
 2694   0.0000       7.517945       204.5737 
 2695   0.0000       7.520931       204.6549 
 2696   0.0000       7.526222       204.7989 
 2697   0.0000       7.534226       205.0167 
 2698   0.0000       7.544521       205.2969 
 2699   0.0000       7.547731       205.3842 
 2700   0.0000       7.553057       205.5291 
 2701   0.0000       7.559718       205.7104 
 2702   0.0000       7.563129       205.8032 
 2703   0.0000       7.572186       206.0497 
 2704   0.0000       7.590363       206.5443 
 2705   0.0000       7.610329       207.0876 
 2706   0.0000       7.648632       208.1298 
 2707   0.0000       7.653564       208.2641 
 2708   0.0000       7.654672       208.2942 
 2709   0.0000       7.713091       209.8839 
 2710   0.0000       7.753166       210.9744 
 2711   0.0000       7.761961       211.2137 
 2712   0.0000       7.886238       214.5954 
 2713   0.0000       7.993629       217.5177 
 2714   0.0000       8.020300       218.2435 
 2715   0.0000       8.058951       219.2952 
 2716   0.0000       8.066267       219.4943 
 2717   0.0000       8.114561       220.8084 
 2718   0.0000       8.141720       221.5475 
 2719   0.0000       8.154658       221.8995 
 2720   0.0000       8.161601       222.0884 
 2721   0.0000       8.186887       222.7765 
 2722   0.0000       8.192183       222.9206 
 2723   0.0000       8.197632       223.0689 
 2724   0.0000       8.201420       223.1720 
 2725   0.0000       8.216674       223.5871 
 2726   0.0000       8.221412       223.7160 
 2727   0.0000       8.228839       223.9181 
 2728   0.0000       8.238824       224.1898 
 2729   0.0000       8.241786       224.2704 
 2730   0.0000       8.259494       224.7523 
 2731   0.0000       8.265881       224.9261 
 2732   0.0000       8.283871       225.4156 
 2733   0.0000       8.288412       225.5391 
 2734   0.0000       8.289647       225.5728 
 2735   0.0000       8.299644       225.8448 
 2736   0.0000       8.306978       226.0444 
 2737   0.0000       8.333430       226.7642 
 2738   0.0000       8.337824       226.8837 
 2739   0.0000       8.340954       226.9689 
 2740   0.0000       8.345464       227.0916 
 2741   0.0000       8.364408       227.6071 
 2742   0.0000       8.369187       227.7372 
 2743   0.0000       8.384657       228.1581 
 2744   0.0000       8.394932       228.4377 
 2745   0.0000       8.567330       233.1289 
 2746   0.0000      12.635903       343.8404 
 2747   0.0000      12.789643       348.0239 
 2748   0.0000      12.868534       350.1706 
 2749   0.0000      13.395787       364.5179 
 2750   0.0000      13.471475       366.5775 
 2751   0.0000      13.531385       368.2077 
 2752   0.0000      13.582629       369.6021 
 2753   0.0000      13.602433       370.1410 
 2754   0.0000      13.641551       371.2055 
 2755   0.0000      13.676028       372.1436 
 2756   0.0000      13.876011       377.5855 
 2757   0.0000      13.905875       378.3981 
 2758   0.0000      13.946683       379.5085 
 2759   0.0000      13.976653       380.3241 
 2760   0.0000      14.004621       381.0851 
 2761   0.0000      14.017637       381.4393 
 2762   0.0000      14.028559       381.7365 
 2763   0.0000      14.044905       382.1813 
 2764   0.0000      14.089254       383.3881 
 2765   0.0000      14.099935       383.6787 
 2766   0.0000      14.226123       387.1125 
 2767   0.0000      14.252587       387.8326 
 2768   0.0000      14.385227       391.4419 
 2769   0.0000      14.439917       392.9301 
 2770   0.0000      14.460846       393.4996 
 2771   0.0000      14.482196       394.0806 
 2772   0.0000      14.519307       395.0904 
 2773   0.0000      14.556316       396.0975 
 2774   0.0000      14.617512       397.7627 
 2775   0.0000      14.643907       398.4810 
 2776   0.0000      14.791932       402.5089 
 2777   0.0000      14.951928       406.8626 
 2778   0.0000      15.059220       409.7822 
 2779   0.0000      15.485133       421.3719 
 2780   0.0000      15.732232       428.0958 
 2781   0.0000      16.432045       447.1387 
 2782   0.0000      16.730969       455.2728 
 2783   0.0000      17.259084       469.6436 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.335951
   1 H :    0.173305
   2 H :    0.152214
   3 C :    0.083092
   4 H :    0.080996
   5 H :    0.189366
   6 C :   -0.366187
   7 H :    0.171105
   8 H :    0.232117
   9 C :   -0.330542
  10 H :    0.295853
  11 H :    0.194382
  12 O :   -0.562020
  13 H :    0.235955
  14 O :   -0.508513
  15 H :    0.281276
  16 O :   -0.585777
  17 H :    0.226016
  18 H :    0.342843
  19 O :   -0.596551
  20 H :    0.240673
  21 H :    0.316428
  22 O :   -0.624121
  23 H :    0.353914
  24 H :    0.268772
  25 O :   -0.618519
  26 H :    0.259388
  27 H :    0.369607
  28 O :   -0.551141
  29 H :    0.320482
  30 H :    0.225804
  31 O :   -0.532050
  32 H :    0.304240
  33 H :    0.278371
  34 O :   -0.538243
  35 H :    0.245183
  36 H :    0.274846
  37 O :   -0.654492
  38 H :    0.319965
  39 H :    0.317486
  40 O :   -0.522292
  41 H :    0.287327
  42 H :    0.244930
  43 O :   -0.533327
  44 H :    0.225634
  45 H :    0.321272
  46 O :   -0.500083
  47 H :    0.226085
  48 H :    0.255447
  49 O :   -0.584614
  50 H :    0.328754
  51 H :    0.271225
  52 O :   -0.519090
  53 H :    0.283796
  54 H :    0.201076
  55 O :   -0.714038
  56 H :    0.319370
  57 H :    0.361212
  58 O :   -0.560882
  59 H :    0.219888
  60 H :    0.349012
  61 O :   -0.492694
  62 H :    0.208931
  63 H :    0.259663
  64 O :   -0.476214
  65 H :    0.282587
  66 H :    0.242355
  67 O :   -0.594508
  68 H :    0.284949
  69 H :    0.344097
  70 O :   -0.474702
  71 H :    0.262092
  72 H :    0.224186
  73 O :   -0.606354
  74 H :    0.275874
  75 H :    0.339982
  76 O :   -0.579340
  77 H :    0.320950
  78 H :    0.258729
  79 O :   -0.561223
  80 H :    0.266273
  81 H :    0.307794
  82 O :   -0.419484
  83 H :    0.255250
  84 H :    0.179858
  85 O :   -0.594459
  86 H :    0.288429
  87 H :    0.344503
  88 O :   -0.484158
  89 H :    0.212517
  90 H :    0.256093
  91 O :   -0.474659
  92 H :    0.269318
  93 H :    0.242183
  94 O :   -0.478923
  95 H :    0.222365
  96 H :    0.262663
  97 O :   -0.513173
  98 H :    0.212144
  99 H :    0.283575
 100 O :   -0.609295
 101 H :    0.329839
 102 H :    0.296387
 103 O :   -0.616944
 104 H :    0.302509
 105 H :    0.272871
 106 O :   -0.606199
 107 H :    0.306378
 108 H :    0.276035
 109 O :   -0.526270
 110 H :    0.263857
 111 H :    0.243089
 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
 649 Q :    0.664500
 650 Q :    0.664500
 651 Q :   -1.329000
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.674577
   1 H :    0.170840
   2 H :    0.121003
   3 C :   -0.373291
   4 H :    0.184073
   5 H :    0.142765
   6 C :   -0.384323
   7 H :    0.187751
   8 H :    0.154091
   9 C :   -0.605637
  10 H :    0.147040
  11 H :    0.170002
  12 O :    0.313630
  13 H :    0.021622
  14 O :    0.296071
  15 H :    0.032050
  16 O :    0.240566
  17 H :   -0.177409
  18 H :   -0.100801
  19 O :    0.300172
  20 H :   -0.174245
  21 H :   -0.095626
  22 O :    0.194296
  23 H :   -0.101172
  24 H :   -0.072006
  25 O :    0.238825
  26 H :   -0.094611
  27 H :   -0.118630
  28 O :    0.273811
  29 H :   -0.149470
  30 H :   -0.184888
  31 O :    0.290999
  32 H :   -0.076852
  33 H :   -0.111779
  34 O :    0.250576
  35 H :   -0.156251
  36 H :   -0.158373
  37 O :    0.162977
  38 H :   -0.181993
  39 H :   -0.066640
  40 O :    0.293162
  41 H :   -0.081695
  42 H :   -0.112857
  43 O :    0.256585
  44 H :   -0.153232
  45 H :   -0.079013
  46 O :    0.234864
  47 H :   -0.116082
  48 H :   -0.191589
  49 O :    0.197946
  50 H :   -0.032249
  51 H :   -0.124357
  52 O :    0.250329
  53 H :   -0.159299
  54 H :   -0.144040
  55 O :    0.169564
  56 H :   -0.123156
  57 H :   -0.119621
  58 O :    0.277838
  59 H :   -0.164277
  60 H :   -0.146235
  61 O :    0.311654
  62 H :   -0.173110
  63 H :   -0.191739
  64 O :    0.327907
  65 H :   -0.106259
  66 H :   -0.097638
  67 O :    0.287620
  68 H :   -0.080192
  69 H :   -0.088652
  70 O :    0.272086
  71 H :   -0.145689
  72 H :   -0.131112
  73 O :    0.113017
  74 H :   -0.131007
  75 H :   -0.004386
  76 O :    0.230252
  77 H :   -0.065661
  78 H :   -0.093971
  79 O :    0.256845
  80 H :   -0.171407
  81 H :   -0.058803
  82 O :    0.328908
  83 H :   -0.080617
  84 H :   -0.166846
  85 O :    0.135094
  86 H :   -0.069017
  87 H :    0.039743
  88 O :    0.243261
  89 H :   -0.145227
  90 H :   -0.181241
  91 O :    0.313950
  92 H :   -0.127783
  93 H :   -0.083483
  94 O :    0.251377
  95 H :   -0.162938
  96 H :   -0.096337
  97 O :    0.213954
  98 H :   -0.119873
  99 H :   -0.168800
 100 O :    0.215208
 101 H :   -0.087984
 102 H :   -0.124914
 103 O :    0.253286
 104 H :   -0.097582
 105 H :   -0.148685
 106 O :    0.223644
 107 H :   -0.150130
 108 H :   -0.128323
 109 O :    0.223501
 110 H :   -0.195525
 111 H :   -0.133551
 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
 649 Q :    0.664500
 650 Q :    0.664500
 651 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.571804  s :     2.571804
      pz      :     0.888538  p :     2.515995
      px      :     0.860914
      py      :     0.766542
      dz2     :     0.210513  d :     1.092605
      dxz     :     0.198504
      dyz     :     0.215453
      dx2y2   :     0.172149
      dxy     :     0.295986
      f0      :     0.076463  f :     0.494173
      f+1     :     0.042787
      f-1     :     0.081298
      f+2     :     0.052722
      f-2     :     0.074393
      f+3     :     0.056823
      f-3     :     0.109685
  1 H s       :     0.668065  s :     0.668065
      pz      :     0.033870  p :     0.135932
      px      :     0.056761
      py      :     0.045301
      dz2     :     0.002556  d :     0.025162
      dxz     :     0.005847
      dyz     :     0.002168
      dx2y2   :     0.007248
      dxy     :     0.007343
  2 H s       :     0.687109  s :     0.687109
      pz      :     0.058867  p :     0.160089
      px      :     0.059375
      py      :     0.041848
      dz2     :     0.008198  d :     0.031799
      dxz     :     0.008078
      dyz     :     0.005521
      dx2y2   :     0.004980
      dxy     :     0.005023
  3 C s       :     2.562047  s :     2.562047
      pz      :     0.879499  p :     2.587957
      px      :     0.859567
      py      :     0.848891
      dz2     :     0.202272  d :     0.861307
      dxz     :     0.209263
      dyz     :     0.149013
      dx2y2   :     0.111154
      dxy     :     0.189604
      f0      :     0.059808  f :     0.361979
      f+1     :     0.053758
      f-1     :     0.067472
      f+2     :     0.037596
      f-2     :     0.060055
      f+3     :     0.026201
      f-3     :     0.057089
  4 H s       :     0.634496  s :     0.634496
      pz      :     0.041484  p :     0.151703
      px      :     0.053865
      py      :     0.056354
      dz2     :     0.003159  d :     0.029728
      dxz     :     0.005480
      dyz     :     0.004801
      dx2y2   :     0.008051
      dxy     :     0.008236
  5 H s       :     0.660538  s :     0.660538
      pz      :     0.063488  p :     0.165296
      px      :     0.054055
      py      :     0.047753
      dz2     :     0.009494  d :     0.031402
      dxz     :     0.008520
      dyz     :     0.005928
      dx2y2   :     0.002603
      dxy     :     0.004857
  6 C s       :     2.571369  s :     2.571369
      pz      :     0.867556  p :     2.597874
      px      :     0.874390
      py      :     0.855927
      dz2     :     0.210144  d :     0.859472
      dxz     :     0.140315
      dyz     :     0.107838
      dx2y2   :     0.167769
      dxy     :     0.233406
      f0      :     0.033184  f :     0.355607
      f+1     :     0.056667
      f-1     :     0.041753
      f+2     :     0.042162
      f-2     :     0.051328
      f+3     :     0.056647
      f-3     :     0.073866
  7 H s       :     0.643101  s :     0.643101
      pz      :     0.038861  p :     0.142997
      px      :     0.046745
      py      :     0.057392
      dz2     :     0.002321  d :     0.026151
      dxz     :     0.003144
      dyz     :     0.005525
      dx2y2   :     0.007623
      dxy     :     0.007539
  8 H s       :     0.653981  s :     0.653981
      pz      :     0.073629  p :     0.161391
      px      :     0.041716
      py      :     0.046046
      dz2     :     0.010972  d :     0.030537
      dxz     :     0.008847
      dyz     :     0.009289
      dx2y2   :     0.000400
      dxy     :     0.001029
  9 C s       :     2.568859  s :     2.568859
      pz      :     0.834696  p :     2.524401
      px      :     0.868903
      py      :     0.820803
      dz2     :     0.207625  d :     1.030950
      dxz     :     0.178429
      dyz     :     0.171510
      dx2y2   :     0.194694
      dxy     :     0.278693
      f0      :     0.030574  f :     0.481426
      f+1     :     0.077068
      f-1     :     0.067706
      f+2     :     0.066229
      f-2     :     0.065676
      f+3     :     0.077759
      f-3     :     0.096415
 10 H s       :     0.671197  s :     0.671197
      pz      :     0.046568  p :     0.153664
      px      :     0.045345
      py      :     0.061752
      dz2     :     0.002945  d :     0.028099
      dxz     :     0.004652
      dyz     :     0.006467
      dx2y2   :     0.006238
      dxy     :     0.007797
 11 H s       :     0.651415  s :     0.651415
      pz      :     0.064718  p :     0.149647
      px      :     0.045297
      py      :     0.039632
      dz2     :     0.009619  d :     0.028936
      dxz     :     0.007758
      dyz     :     0.006731
      dx2y2   :     0.001516
      dxy     :     0.003312
 12 O s       :     3.105387  s :     3.105387
      pz      :     1.296446  p :     4.137329
      px      :     1.442353
      py      :     1.398531
      dz2     :     0.080490  d :     0.361607
      dxz     :     0.059141
      dyz     :     0.070644
      dx2y2   :     0.074692
      dxy     :     0.076640
      f0      :     0.005869  f :     0.082048
      f+1     :     0.009608
      f-1     :     0.016462
      f+2     :     0.010658
      f-2     :     0.013743
      f+3     :     0.010239
      f-3     :     0.015469
 13 H s       :     0.559712  s :     0.559712
      pz      :     0.148667  p :     0.326637
      px      :     0.088661
      py      :     0.089309
      dz2     :     0.030168  d :     0.092029
      dxz     :     0.024361
      dyz     :     0.024919
      dx2y2   :     0.005414
      dxy     :     0.007167
 14 O s       :     3.107798  s :     3.107798
      pz      :     1.375355  p :     4.169922
      px      :     1.386644
      py      :     1.407922
      dz2     :     0.037499  d :     0.344234
      dxz     :     0.061146
      dyz     :     0.075172
      dx2y2   :     0.086468
      dxy     :     0.083950
      f0      :     0.008008  f :     0.081975
      f+1     :     0.006102
      f-1     :     0.011030
      f+2     :     0.009056
      f-2     :     0.012780
      f+3     :     0.014440
      f-3     :     0.020559
 15 H s       :     0.560055  s :     0.560055
      pz      :     0.130018  p :     0.321220
      px      :     0.121157
      py      :     0.070045
      dz2     :     0.026006  d :     0.086676
      dxz     :     0.024041
      dyz     :     0.013858
      dx2y2   :     0.011071
      dxy     :     0.011700
 16 O s       :     3.188487  s :     3.188487
      pz      :     1.426012  p :     4.454799
      px      :     1.642582
      py      :     1.386205
      dz2     :     0.032624  d :     0.097130
      dxz     :     0.012857
      dyz     :     0.021930
      dx2y2   :     0.022777
      dxy     :     0.006942
      f0      :     0.002996  f :     0.019019
      f+1     :     0.003258
      f-1     :     0.005374
      f+2     :     0.001472
      f-2     :     0.001115
      f+3     :     0.001480
      f-3     :     0.003326
 17 H s       :     0.634310  s :     0.634310
      pz      :     0.103762  p :     0.433835
      px      :     0.130281
      py      :     0.199792
      dz2     :     0.010664  d :     0.109264
      dxz     :     0.001401
      dyz     :     0.031881
      dx2y2   :     0.026958
      dxy     :     0.038361
 18 H s       :     0.578307  s :     0.578307
      pz      :     0.249706  p :     0.437842
      px      :     0.114473
      py      :     0.073663
      dz2     :     0.031542  d :     0.084652
      dxz     :     0.025638
      dyz     :     0.018551
      dx2y2   :     0.004862
      dxy     :     0.004059
 19 O s       :     3.160949  s :     3.160949
      pz      :     1.539142  p :     4.410028
      px      :     1.547191
      py      :     1.323695
      dz2     :     0.010526  d :     0.108333
      dxz     :     0.021658
      dyz     :     0.031342
      dx2y2   :     0.022184
      dxy     :     0.022622
      f0      :     0.001506  f :     0.020518
      f+1     :     0.001305
      f-1     :     0.003340
      f+2     :     0.004799
      f-2     :     0.004030
      f+3     :     0.004971
      f-3     :     0.000567
 20 H s       :     0.631688  s :     0.631688
      pz      :     0.170130  p :     0.434834
      px      :     0.123007
      py      :     0.141697
      dz2     :     0.029533  d :     0.107723
      dxz     :     0.017085
      dyz     :     0.024415
      dx2y2   :     0.015160
      dxy     :     0.021531
 21 H s       :     0.598098  s :     0.598098
      pz      :     0.098844  p :     0.406700
      px      :     0.135334
      py      :     0.172521
      dz2     :     0.008451  d :     0.090829
      dxz     :     0.007733
      dyz     :     0.023662
      dx2y2   :     0.025335
      dxy     :     0.025648
 22 O s       :     3.213761  s :     3.213761
      pz      :     1.402971  p :     4.470157
      px      :     1.552312
      py      :     1.514875
      dz2     :     0.018664  d :     0.100960
      dxz     :     0.025638
      dyz     :     0.016340
      dx2y2   :     0.009219
      dxy     :     0.031099
      f0      :     0.002818  f :     0.020826
      f+1     :     0.005599
      f-1     :     0.000673
      f+2     :     0.002155
      f-2     :     0.005250
      f+3     :     0.003291
      f-3     :     0.001040
 23 H s       :     0.575212  s :     0.575212
      pz      :     0.103732  p :     0.434714
      px      :     0.135827
      py      :     0.195156
      dz2     :     0.016842  d :     0.091246
      dxz     :     0.014691
      dyz     :     0.015682
      dx2y2   :     0.023466
      dxy     :     0.020565
 24 H s       :     0.618881  s :     0.618881
      pz      :     0.139057  p :     0.360006
      px      :     0.128760
      py      :     0.092188
      dz2     :     0.027430  d :     0.093120
      dxz     :     0.027202
      dyz     :     0.019579
      dx2y2   :     0.009298
      dxy     :     0.009612
 25 O s       :     3.195376  s :     3.195376
      pz      :     1.403102  p :     4.421607
      px      :     1.473990
      py      :     1.544515
      dz2     :     0.011905  d :     0.122716
      dxz     :     0.035951
      dyz     :     0.027948
      dx2y2   :     0.018118
      dxy     :     0.028794
      f0      :     0.002538  f :     0.021475
      f+1     :     0.001926
      f-1     :     0.003174
      f+2     :     0.005247
      f-2     :     0.003507
      f+3     :     0.002829
      f-3     :     0.002254
 26 H s       :     0.619639  s :     0.619639
      pz      :     0.140739  p :     0.380393
      px      :     0.093927
      py      :     0.145727
      dz2     :     0.026860  d :     0.094579
      dxz     :     0.019758
      dyz     :     0.023979
      dx2y2   :     0.012154
      dxy     :     0.011826
 27 H s       :     0.592055  s :     0.592055
      pz      :     0.129280  p :     0.436045
      px      :     0.216121
      py      :     0.090644
      dz2     :     0.018564  d :     0.090530
      dxz     :     0.023882
      dyz     :     0.009603
      dx2y2   :     0.019150
      dxy     :     0.019330
 28 O s       :     3.186939  s :     3.186939
      pz      :     1.364687  p :     4.403884
      px      :     1.580385
      py      :     1.458812
      dz2     :     0.037611  d :     0.113017
      dxz     :     0.015069
      dyz     :     0.018654
      dx2y2   :     0.016485
      dxy     :     0.025198
      f0      :     0.005799  f :     0.022349
      f+1     :     0.003786
      f-1     :     0.003312
      f+2     :     0.000898
      f-2     :     0.002588
      f+3     :     0.005144
      f-3     :     0.000822
 29 H s       :     0.588797  s :     0.588797
      pz      :     0.219378  p :     0.460281
      px      :     0.128348
      py      :     0.112556
      dz2     :     0.029401  d :     0.100392
      dxz     :     0.032520
      dyz     :     0.032977
      dx2y2   :     0.003096
      dxy     :     0.002398
 30 H s       :     0.609835  s :     0.609835
      pz      :     0.109473  p :     0.465608
      px      :     0.149397
      py      :     0.206738
      dz2     :     0.015781  d :     0.109444
      dxz     :     0.009268
      dyz     :     0.023187
      dx2y2   :     0.033040
      dxy     :     0.028169
 31 O s       :     3.177533  s :     3.177533
      pz      :     1.318417  p :     4.420268
      px      :     1.476677
      py      :     1.625174
      dz2     :     0.019477  d :     0.093127
      dxz     :     0.032907
      dyz     :     0.015200
      dx2y2   :     0.015278
      dxy     :     0.010265
      f0      :     0.004443  f :     0.018073
      f+1     :     0.002424
      f-1     :     0.002851
      f+2     :     0.003727
      f-2     :     0.002261
      f+3     :     0.001138
      f-3     :     0.001228
 32 H s       :     0.616903  s :     0.616903
      pz      :     0.094160  p :     0.363500
      px      :     0.156754
      py      :     0.112586
      dz2     :     0.020000  d :     0.096449
      dxz     :     0.021845
      dyz     :     0.012065
      dx2y2   :     0.020362
      dxy     :     0.022176
 33 H s       :     0.619991  s :     0.619991
      pz      :     0.159438  p :     0.386626
      px      :     0.104186
      py      :     0.123002
      dz2     :     0.030796  d :     0.105162
      dxz     :     0.032291
      dyz     :     0.034730
      dx2y2   :     0.004017
      dxy     :     0.003328
 34 O s       :     3.173189  s :     3.173189
      pz      :     1.650506  p :     4.490698
      px      :     1.287908
      py      :     1.552283
      dz2     :     0.009906  d :     0.069222
      dxz     :     0.005341
      dyz     :     0.003776
      dx2y2   :     0.014819
      dxy     :     0.035380
      f0      :     0.001359  f :     0.016315
      f+1     :     0.001134
      f-1     :     0.001070
      f+2     :     0.001080
      f-2     :     0.002473
      f+3     :     0.003164
      f-3     :     0.006035
 35 H s       :     0.636150  s :     0.636150
      pz      :     0.132122  p :     0.409524
      px      :     0.138944
      py      :     0.138457
      dz2     :     0.011965  d :     0.110578
      dxz     :     0.030177
      dyz     :     0.009904
      dx2y2   :     0.027545
      dxy     :     0.030988
 36 H s       :     0.615343  s :     0.615343
      pz      :     0.122583  p :     0.441612
      px      :     0.148989
      py      :     0.170040
      dz2     :     0.010642  d :     0.101418
      dxz     :     0.020183
      dyz     :     0.016257
      dx2y2   :     0.029540
      dxy     :     0.024795
 37 O s       :     3.212569  s :     3.212569
      pz      :     1.631648  p :     4.532966
      px      :     1.323956
      py      :     1.577362
      dz2     :     0.006803  d :     0.075123
      dxz     :     0.020713
      dyz     :     0.006316
      dx2y2   :     0.014090
      dxy     :     0.027201
      f0      :     0.001502  f :     0.016364
      f+1     :     0.000906
      f-1     :     0.001090
      f+2     :     0.003024
      f-2     :     0.003794
      f+3     :     0.003364
      f-3     :     0.002684
 38 H s       :     0.613799  s :     0.613799
      pz      :     0.154187  p :     0.467019
      px      :     0.181232
      py      :     0.131600
      dz2     :     0.019252  d :     0.101175
      dxz     :     0.027051
      dyz     :     0.008916
      dx2y2   :     0.019445
      dxy     :     0.026511
 39 H s       :     0.614430  s :     0.614430
      pz      :     0.105704  p :     0.358268
      px      :     0.109141
      py      :     0.143423
      dz2     :     0.009354  d :     0.093942
      dxz     :     0.017588
      dyz     :     0.014544
      dx2y2   :     0.028694
      dxy     :     0.023761
 40 O s       :     3.185543  s :     3.185543
      pz      :     1.615062  p :     4.398321
      px      :     1.407490
      py      :     1.375769
      dz2     :     0.020337  d :     0.101385
      dxz     :     0.009722
      dyz     :     0.016829
      dx2y2   :     0.043331
      dxy     :     0.011166
      f0      :     0.001316  f :     0.021589
      f+1     :     0.003108
      f-1     :     0.002661
      f+2     :     0.001046
      f-2     :     0.000889
      f+3     :     0.006448
      f-3     :     0.006121
 41 H s       :     0.613903  s :     0.613903
      pz      :     0.112756  p :     0.368913
      px      :     0.086511
      py      :     0.169646
      dz2     :     0.009989  d :     0.098878
      dxz     :     0.001068
      dyz     :     0.033811
      dx2y2   :     0.025662
      dxy     :     0.028347
 42 H s       :     0.618484  s :     0.618484
      pz      :     0.112895  p :     0.392464
      px      :     0.191166
      py      :     0.088403
      dz2     :     0.008595  d :     0.101909
      dxz     :     0.035856
      dyz     :     0.000714
      dx2y2   :     0.028164
      dxy     :     0.028580
 43 O s       :     3.194729  s :     3.194729
      pz      :     1.528435  p :     4.464961
      px      :     1.492690
      py      :     1.443836
      dz2     :     0.012228  d :     0.066035
      dxz     :     0.004075
      dyz     :     0.024116
      dx2y2   :     0.008065
      dxy     :     0.017551
      f0      :     0.001590  f :     0.017690
      f+1     :     0.001406
      f-1     :     0.005148
      f+2     :     0.002799
      f-2     :     0.002748
      f+3     :     0.000414
      f-3     :     0.003586
 44 H s       :     0.635420  s :     0.635420
      pz      :     0.170470  p :     0.410143
      px      :     0.107471
      py      :     0.132203
      dz2     :     0.034609  d :     0.107668
      dxz     :     0.020807
      dyz     :     0.025545
      dx2y2   :     0.011825
      dxy     :     0.014882
 45 H s       :     0.607825  s :     0.607825
      pz      :     0.106752  p :     0.372299
      px      :     0.152746
      py      :     0.112801
      dz2     :     0.009130  d :     0.098888
      dxz     :     0.020792
      dyz     :     0.013623
      dx2y2   :     0.032928
      dxy     :     0.022415
 46 O s       :     3.178640  s :     3.178640
      pz      :     1.434894  p :     4.485724
      px      :     1.541341
      py      :     1.509489
      dz2     :     0.010244  d :     0.083455
      dxz     :     0.022400
      dyz     :     0.021859
      dx2y2   :     0.018906
      dxy     :     0.010046
      f0      :     0.001856  f :     0.017316
      f+1     :     0.003312
      f-1     :     0.001700
      f+2     :     0.004812
      f-2     :     0.001820
      f+3     :     0.001380
      f-3     :     0.002436
 47 H s       :     0.639534  s :     0.639534
      pz      :     0.139686  p :     0.377371
      px      :     0.136100
      py      :     0.101586
      dz2     :     0.029890  d :     0.099178
      dxz     :     0.023824
      dyz     :     0.020274
      dx2y2   :     0.012204
      dxy     :     0.012985
 48 H s       :     0.624105  s :     0.624105
      pz      :     0.133805  p :     0.456292
      px      :     0.113375
      py      :     0.209112
      dz2     :     0.020304  d :     0.111192
      dxz     :     0.008193
      dyz     :     0.027307
      dx2y2   :     0.026543
      dxy     :     0.028846
 49 O s       :     3.227373  s :     3.227373
      pz      :     1.422244  p :     4.496694
      px      :     1.544547
      py      :     1.529903
      dz2     :     0.008056  d :     0.063113
      dxz     :     0.019124
      dyz     :     0.017711
      dx2y2   :     0.003238
      dxy     :     0.014984
      f0      :     0.002098  f :     0.014874
      f+1     :     0.002495
      f-1     :     0.001928
      f+2     :     0.001385
      f-2     :     0.003956
      f+3     :     0.000697
      f-3     :     0.002315
 50 H s       :     0.614924  s :     0.614924
      pz      :     0.087406  p :     0.332947
      px      :     0.138247
      py      :     0.107295
      dz2     :     0.015225  d :     0.084377
      dxz     :     0.017358
      dyz     :     0.010980
      dx2y2   :     0.020653
      dxy     :     0.020161
 51 H s       :     0.634679  s :     0.634679
      pz      :     0.151015  p :     0.388152
      px      :     0.117167
      py      :     0.119970
      dz2     :     0.032074  d :     0.101527
      dxz     :     0.024946
      dyz     :     0.023546
      dx2y2   :     0.009396
      dxy     :     0.011565
 52 O s       :     3.178587  s :     3.178587
      pz      :     1.569038  p :     4.446065
      px      :     1.393001
      py      :     1.484026
      dz2     :     0.012716  d :     0.104801
      dxz     :     0.012207
      dyz     :     0.019236
      dx2y2   :     0.044564
      dxy     :     0.016079
      f0      :     0.001725  f :     0.020217
      f+1     :     0.002212
      f-1     :     0.002118
      f+2     :     0.003314
      f-2     :     0.002243
      f+3     :     0.003586
      f-3     :     0.005019
 53 H s       :     0.601505  s :     0.601505
      pz      :     0.109575  p :     0.459671
      px      :     0.244653
      py      :     0.105444
      dz2     :     0.011527  d :     0.098123
      dxz     :     0.028554
      dyz     :     0.004352
      dx2y2   :     0.023936
      dxy     :     0.029754
 54 H s       :     0.630585  s :     0.630585
      pz      :     0.140470  p :     0.409995
      px      :     0.094286
      py      :     0.175239
      dz2     :     0.023751  d :     0.103460
      dxz     :     0.011700
      dyz     :     0.024931
      dx2y2   :     0.023665
      dxy     :     0.019413
 55 O s       :     3.208764  s :     3.208764
      pz      :     1.591255  p :     4.542630
      px      :     1.462691
      py      :     1.488684
      dz2     :     0.003193  d :     0.063315
      dxz     :     0.020827
      dyz     :     0.012814
      dx2y2   :     0.010116
      dxy     :     0.016364
      f0      :     0.002385  f :     0.015727
      f+1     :     0.001002
      f-1     :     0.000632
      f+2     :     0.003886
      f-2     :     0.004323
      f+3     :     0.002222
      f-3     :     0.001277
 56 H s       :     0.608561  s :     0.608561
      pz      :     0.152411  p :     0.422724
      px      :     0.169485
      py      :     0.100828
      dz2     :     0.018167  d :     0.091870
      dxz     :     0.024314
      dyz     :     0.011377
      dx2y2   :     0.020947
      dxy     :     0.017064
 57 H s       :     0.625329  s :     0.625329
      pz      :     0.131367  p :     0.391022
      px      :     0.105846
      py      :     0.153810
      dz2     :     0.016320  d :     0.103269
      dxz     :     0.012721
      dyz     :     0.025171
      dx2y2   :     0.028324
      dxy     :     0.020734
 58 O s       :     3.180970  s :     3.180970
      pz      :     1.384451  p :     4.423526
      px      :     1.461928
      py      :     1.577148
      dz2     :     0.028630  d :     0.099522
      dxz     :     0.018375
      dyz     :     0.008906
      dx2y2   :     0.038637
      dxy     :     0.004974
      f0      :     0.004025  f :     0.018144
      f+1     :     0.002090
      f-1     :     0.003879
      f+2     :     0.003487
      f-2     :     0.000543
      f+3     :     0.002893
      f-3     :     0.001227
 59 H s       :     0.639175  s :     0.639175
      pz      :     0.169490  p :     0.412807
      px      :     0.108863
      py      :     0.134454
      dz2     :     0.034921  d :     0.112295
      dxz     :     0.032371
      dyz     :     0.034768
      dx2y2   :     0.005440
      dxy     :     0.004795
 60 H s       :     0.580414  s :     0.580414
      pz      :     0.095367  p :     0.473208
      px      :     0.280590
      py      :     0.097251
      dz2     :     0.015556  d :     0.092614
      dxz     :     0.022936
      dyz     :     0.005015
      dx2y2   :     0.023453
      dxy     :     0.025653
 61 O s       :     3.160899  s :     3.160899
      pz      :     1.312069  p :     4.439013
      px      :     1.536833
      py      :     1.590111
      dz2     :     0.027884  d :     0.072044
      dxz     :     0.019085
      dyz     :     0.009981
      dx2y2   :     0.004376
      dxy     :     0.010717
      f0      :     0.005977  f :     0.016390
      f+1     :     0.001692
      f-1     :     0.002433
      f+2     :     0.000502
      f-2     :     0.003521
      f+3     :     0.000584
      f-3     :     0.001681
 62 H s       :     0.645499  s :     0.645499
      pz      :     0.166632  p :     0.415544
      px      :     0.119217
      py      :     0.129695
      dz2     :     0.032118  d :     0.112066
      dxz     :     0.037885
      dyz     :     0.039022
      dx2y2   :     0.001880
      dxy     :     0.001162
 63 H s       :     0.627145  s :     0.627145
      pz      :     0.110034  p :     0.459678
      px      :     0.194557
      py      :     0.155087
      dz2     :     0.020610  d :     0.104916
      dxz     :     0.018500
      dyz     :     0.014229
      dx2y2   :     0.029256
      dxy     :     0.022321
 64 O s       :     3.168716  s :     3.168716
      pz      :     1.444165  p :     4.386867
      px      :     1.384715
      py      :     1.557987
      dz2     :     0.032560  d :     0.095711
      dxz     :     0.026248
      dyz     :     0.015564
      dx2y2   :     0.007934
      dxy     :     0.013404
      f0      :     0.004847  f :     0.020799
      f+1     :     0.005187
      f-1     :     0.002580
      f+2     :     0.001203
      f-2     :     0.003657
      f+3     :     0.001133
      f-3     :     0.002192
 65 H s       :     0.624534  s :     0.624534
      pz      :     0.157088  p :     0.379884
      px      :     0.100974
      py      :     0.121822
      dz2     :     0.028744  d :     0.101840
      dxz     :     0.021605
      dyz     :     0.023939
      dx2y2   :     0.016058
      dxy     :     0.011495
 66 H s       :     0.630046  s :     0.630046
      pz      :     0.107498  p :     0.369152
      px      :     0.145163
      py      :     0.116491
      dz2     :     0.009988  d :     0.098440
      dxz     :     0.025433
      dyz     :     0.009953
      dx2y2   :     0.029000
      dxy     :     0.024066
 67 O s       :     3.179716  s :     3.179716
      pz      :     1.361065  p :     4.418679
      px      :     1.618486
      py      :     1.439128
      dz2     :     0.036316  d :     0.094671
      dxz     :     0.004022
      dyz     :     0.018897
      dx2y2   :     0.021535
      dxy     :     0.013900
      f0      :     0.007688  f :     0.019314
      f+1     :     0.000945
      f-1     :     0.002771
      f+2     :     0.002215
      f-2     :     0.000732
      f+3     :     0.001709
      f-3     :     0.003254
 68 H s       :     0.611569  s :     0.611569
      pz      :     0.082635  p :     0.369053
      px      :     0.112511
      py      :     0.173907
      dz2     :     0.014589  d :     0.099570
      dxz     :     0.004344
      dyz     :     0.023380
      dx2y2   :     0.025865
      dxy     :     0.031392
 69 H s       :     0.612221  s :     0.612221
      pz      :     0.174594  p :     0.375222
      px      :     0.110692
      py      :     0.089937
      dz2     :     0.033447  d :     0.101208
      dxz     :     0.036446
      dyz     :     0.031233
      dx2y2   :     0.000035
      dxy     :     0.000048
 70 O s       :     3.185901  s :     3.185901
      pz      :     1.579275  p :     4.452820
      px      :     1.481617
      py      :     1.391928
      dz2     :     0.007907  d :     0.071196
      dxz     :     0.009208
      dyz     :     0.020789
      dx2y2   :     0.017246
      dxy     :     0.016047
      f0      :     0.002186  f :     0.017997
      f+1     :     0.000559
      f-1     :     0.001169
      f+2     :     0.005903
      f-2     :     0.003504
      f+3     :     0.000494
      f-3     :     0.004184
 71 H s       :     0.634887  s :     0.634887
      pz      :     0.132805  p :     0.403274
      px      :     0.166274
      py      :     0.104194
      dz2     :     0.015158  d :     0.107528
      dxz     :     0.026446
      dyz     :     0.011801
      dx2y2   :     0.032037
      dxy     :     0.022087
 72 H s       :     0.631350  s :     0.631350
      pz      :     0.142992  p :     0.395187
      px      :     0.100685
      py      :     0.151510
      dz2     :     0.022069  d :     0.104575
      dxz     :     0.009692
      dyz     :     0.028485
      dx2y2   :     0.020209
      dxy     :     0.024118
 73 O s       :     3.263238  s :     3.263238
      pz      :     1.609672  p :     4.537810
      px      :     1.476754
      py      :     1.451384
      dz2     :     0.003983  d :     0.068494
      dxz     :     0.020232
      dyz     :     0.010529
      dx2y2   :     0.020360
      dxy     :     0.013390
      f0      :     0.002278  f :     0.017441
      f+1     :     0.000886
      f-1     :     0.000523
      f+2     :     0.005950
      f-2     :     0.003116
      f+3     :     0.002845
      f-3     :     0.001842
 74 H s       :     0.631405  s :     0.631405
      pz      :     0.142840  p :     0.400292
      px      :     0.164265
      py      :     0.093186
      dz2     :     0.020741  d :     0.099310
      dxz     :     0.027683
      dyz     :     0.009562
      dx2y2   :     0.021655
      dxy     :     0.019669
 75 H s       :     0.606652  s :     0.606652
      pz      :     0.102354  p :     0.318295
      px      :     0.076640
      py      :     0.139301
      dz2     :     0.010634  d :     0.079439
      dxz     :     0.006186
      dyz     :     0.022862
      dx2y2   :     0.022130
      dxy     :     0.017628
 76 O s       :     3.206087  s :     3.206087
      pz      :     1.484010  p :     4.466896
      px      :     1.474050
      py      :     1.508836
      dz2     :     0.024298  d :     0.079625
      dxz     :     0.003661
      dyz     :     0.015736
      dx2y2   :     0.010210
      dxy     :     0.025720
      f0      :     0.002068  f :     0.017140
      f+1     :     0.002978
      f-1     :     0.005005
      f+2     :     0.001587
      f-2     :     0.000350
      f+3     :     0.001221
      f-3     :     0.003931
 77 H s       :     0.612716  s :     0.612716
      pz      :     0.164316  p :     0.358567
      px      :     0.085437
      py      :     0.108814
      dz2     :     0.033299  d :     0.094378
      dxz     :     0.021657
      dyz     :     0.026260
      dx2y2   :     0.006581
      dxy     :     0.006581
 78 H s       :     0.618401  s :     0.618401
      pz      :     0.089962  p :     0.377278
      px      :     0.166164
      py      :     0.121152
      dz2     :     0.008848  d :     0.098291
      dxz     :     0.020984
      dyz     :     0.008403
      dx2y2   :     0.033325
      dxy     :     0.026731
 79 O s       :     3.183457  s :     3.183457
      pz      :     1.493033  p :     4.432127
      px      :     1.584218
      py      :     1.354876
      dz2     :     0.029095  d :     0.108709
      dxz     :     0.004670
      dyz     :     0.025023
      dx2y2   :     0.040525
      dxy     :     0.009396
      f0      :     0.002478  f :     0.018863
      f+1     :     0.001325
      f-1     :     0.006723
      f+2     :     0.001907
      f-2     :     0.000733
      f+3     :     0.003936
      f-3     :     0.001760
 80 H s       :     0.617401  s :     0.617401
      pz      :     0.104963  p :     0.450755
      px      :     0.122945
      py      :     0.222847
      dz2     :     0.008424  d :     0.103251
      dxz     :     0.004177
      dyz     :     0.031077
      dx2y2   :     0.026743
      dxy     :     0.032830
 81 H s       :     0.612762  s :     0.612762
      pz      :     0.159986  p :     0.352142
      px      :     0.099289
      py      :     0.092867
      dz2     :     0.030485  d :     0.093898
      dxz     :     0.022151
      dyz     :     0.022925
      dx2y2   :     0.008325
      dxy     :     0.010013
 82 O s       :     3.168772  s :     3.168772
      pz      :     1.392168  p :     4.392332
      px      :     1.595534
      py      :     1.404629
      dz2     :     0.027956  d :     0.089481
      dxz     :     0.008764
      dyz     :     0.016566
      dx2y2   :     0.014392
      dxy     :     0.021803
      f0      :     0.005012  f :     0.020506
      f+1     :     0.003523
      f-1     :     0.003949
      f+2     :     0.000894
      f-2     :     0.002155
      f+3     :     0.004265
      f-3     :     0.000708
 83 H s       :     0.615098  s :     0.615098
      pz      :     0.163979  p :     0.366650
      px      :     0.114944
      py      :     0.087726
      dz2     :     0.034497  d :     0.098869
      dxz     :     0.031394
      dyz     :     0.025470
      dx2y2   :     0.003822
      dxy     :     0.003686
 84 H s       :     0.640099  s :     0.640099
      pz      :     0.101945  p :     0.414482
      px      :     0.146626
      py      :     0.165911
      dz2     :     0.010675  d :     0.112265
      dxz     :     0.007553
      dyz     :     0.026389
      dx2y2   :     0.035897
      dxy     :     0.031751
 85 O s       :     3.272214  s :     3.272214
      pz      :     1.511601  p :     4.496391
      px      :     1.503755
      py      :     1.481036
      dz2     :     0.003734  d :     0.077581
      dxz     :     0.025878
      dyz     :     0.026037
      dx2y2   :     0.003060
      dxy     :     0.018872
      f0      :     0.002543  f :     0.018720
      f+1     :     0.002259
      f-1     :     0.003492
      f+2     :     0.000816
      f-2     :     0.007313
      f+3     :     0.000773
      f-3     :     0.001524
 86 H s       :     0.617452  s :     0.617452
      pz      :     0.145335  p :     0.358079
      px      :     0.099154
      py      :     0.113589
      dz2     :     0.022739  d :     0.093486
      dxz     :     0.018676
      dyz     :     0.023208
      dx2y2   :     0.016555
      dxy     :     0.012308
 87 H s       :     0.596484  s :     0.596484
      pz      :     0.101717  p :     0.291625
      px      :     0.100737
      py      :     0.089171
      dz2     :     0.010920  d :     0.072148
      dxz     :     0.016156
      dyz     :     0.014523
      dx2y2   :     0.016799
      dxy     :     0.013750
 88 O s       :     3.189370  s :     3.189370
      pz      :     1.493049  p :     4.473536
      px      :     1.588634
      py      :     1.391853
      dz2     :     0.013155  d :     0.077037
      dxz     :     0.018799
      dyz     :     0.014068
      dx2y2   :     0.012045
      dxy     :     0.018971
      f0      :     0.000568  f :     0.016795
      f+1     :     0.003774
      f-1     :     0.003100
      f+2     :     0.000628
      f-2     :     0.003565
      f+3     :     0.004407
      f-3     :     0.000754
 89 H s       :     0.633376  s :     0.633376
      pz      :     0.102400  p :     0.409531
      px      :     0.138149
      py      :     0.168982
      dz2     :     0.011058  d :     0.102320
      dxz     :     0.007370
      dyz     :     0.025456
      dx2y2   :     0.028895
      dxy     :     0.029540
 90 H s       :     0.618319  s :     0.618319
      pz      :     0.193326  p :     0.460581
      px      :     0.163711
      py      :     0.103544
      dz2     :     0.032382  d :     0.102341
      dxz     :     0.025260
      dyz     :     0.018807
      dx2y2   :     0.013493
      dxy     :     0.012400
 91 O s       :     3.165270  s :     3.165270
      pz      :     1.658280  p :     4.383905
      px      :     1.437803
      py      :     1.287822
      dz2     :     0.022134  d :     0.113544
      dxz     :     0.008614
      dyz     :     0.003610
      dx2y2   :     0.036052
      dxy     :     0.043135
      f0      :     0.001847  f :     0.023332
      f+1     :     0.001964
      f-1     :     0.002579
      f+2     :     0.001340
      f-2     :     0.000277
      f+3     :     0.011099
      f-3     :     0.004226
 92 H s       :     0.605335  s :     0.605335
      pz      :     0.112549  p :     0.422755
      px      :     0.139039
      py      :     0.171167
      dz2     :     0.008397  d :     0.099693
      dxz     :     0.014518
      dyz     :     0.020980
      dx2y2   :     0.028246
      dxy     :     0.027552
 93 H s       :     0.623005  s :     0.623005
      pz      :     0.112606  p :     0.362669
      px      :     0.121424
      py      :     0.128640
      dz2     :     0.008777  d :     0.097809
      dxz     :     0.009617
      dyz     :     0.025552
      dx2y2   :     0.024534
      dxy     :     0.029328
 94 O s       :     3.188579  s :     3.188579
      pz      :     1.322208  p :     4.476800
      px      :     1.547288
      py      :     1.607303
      dz2     :     0.021969  d :     0.066413
      dxz     :     0.020797
      dyz     :     0.010499
      dx2y2   :     0.003617
      dxy     :     0.009531
      f0      :     0.004747  f :     0.016831
      f+1     :     0.004297
      f-1     :     0.000859
      f+2     :     0.001221
      f-2     :     0.003602
      f+3     :     0.000506
      f-3     :     0.001599
 95 H s       :     0.642422  s :     0.642422
      pz      :     0.164006  p :     0.409471
      px      :     0.125679
      py      :     0.119786
      dz2     :     0.031660  d :     0.111045
      dxz     :     0.037086
      dyz     :     0.037093
      dx2y2   :     0.002681
      dxy     :     0.002525
 96 H s       :     0.623937  s :     0.623937
      pz      :     0.092934  p :     0.375841
      px      :     0.151072
      py      :     0.131835
      dz2     :     0.018950  d :     0.096559
      dxz     :     0.018396
      dyz     :     0.013730
      dx2y2   :     0.024666
      dxy     :     0.020816
 97 O s       :     3.189008  s :     3.189008
      pz      :     1.649948  p :     4.511617
      px      :     1.455779
      py      :     1.405890
      dz2     :     0.010675  d :     0.068750
      dxz     :     0.002957
      dyz     :     0.007237
      dx2y2   :     0.032416
      dxy     :     0.015465
      f0      :     0.001397  f :     0.016671
      f+1     :     0.001700
      f-1     :     0.000725
      f+2     :     0.003151
      f-2     :     0.000596
      f+3     :     0.003276
      f-3     :     0.005825
 98 H s       :     0.632881  s :     0.632881
      pz      :     0.126799  p :     0.385392
      px      :     0.090142
      py      :     0.168452
      dz2     :     0.014737  d :     0.101600
      dxz     :     0.003358
      dyz     :     0.032414
      dx2y2   :     0.024427
      dxy     :     0.026664
 99 H s       :     0.621524  s :     0.621524
      pz      :     0.118359  p :     0.444770
      px      :     0.227415
      py      :     0.098996
      dz2     :     0.008849  d :     0.102505
      dxz     :     0.033595
      dyz     :     0.003593
      dx2y2   :     0.030284
      dxy     :     0.026184
100 O s       :     3.195450  s :     3.195450
      pz      :     1.510908  p :     4.502527
      px      :     1.357904
      py      :     1.633715
      dz2     :     0.016401  d :     0.070732
      dxz     :     0.023752
      dyz     :     0.002671
      dx2y2   :     0.013736
      dxy     :     0.014172
      f0      :     0.002275  f :     0.016083
      f+1     :     0.005879
      f-1     :     0.000738
      f+2     :     0.001483
      f-2     :     0.001879
      f+3     :     0.000653
      f-3     :     0.003177
101 H s       :     0.611672  s :     0.611672
      pz      :     0.165916  p :     0.378436
      px      :     0.101976
      py      :     0.110543
      dz2     :     0.032788  d :     0.097876
      dxz     :     0.022739
      dyz     :     0.024039
      dx2y2   :     0.007804
      dxy     :     0.010505
102 H s       :     0.626585  s :     0.626585
      pz      :     0.107148  p :     0.393504
      px      :     0.151949
      py      :     0.134407
      dz2     :     0.008583  d :     0.104825
      dxz     :     0.028752
      dyz     :     0.006508
      dx2y2   :     0.030404
      dxy     :     0.030578
103 O s       :     3.174002  s :     3.174002
      pz      :     1.570756  p :     4.444301
      px      :     1.370077
      py      :     1.503468
      dz2     :     0.012984  d :     0.107832
      dxz     :     0.026325
      dyz     :     0.018018
      dx2y2   :     0.034254
      dxy     :     0.016251
      f0      :     0.001686  f :     0.020579
      f+1     :     0.003367
      f-1     :     0.000920
      f+2     :     0.005439
      f-2     :     0.002484
      f+3     :     0.005129
      f-3     :     0.001553
104 H s       :     0.615150  s :     0.615150
      pz      :     0.114312  p :     0.379986
      px      :     0.169992
      py      :     0.095682
      dz2     :     0.010320  d :     0.102447
      dxz     :     0.034667
      dyz     :     0.001706
      dx2y2   :     0.025620
      dxy     :     0.030133
105 H s       :     0.602831  s :     0.602831
      pz      :     0.139903  p :     0.444590
      px      :     0.096710
      py      :     0.207976
      dz2     :     0.020913  d :     0.101264
      dxz     :     0.009256
      dyz     :     0.026821
      dx2y2   :     0.024745
      dxy     :     0.019527
106 O s       :     3.190290  s :     3.190290
      pz      :     1.575430  p :     4.497153
      px      :     1.370582
      py      :     1.551142
      dz2     :     0.007910  d :     0.071345
      dxz     :     0.009706
      dyz     :     0.017664
      dx2y2   :     0.025785
      dxy     :     0.010280
      f0      :     0.000804  f :     0.017568
      f+1     :     0.002527
      f-1     :     0.001416
      f+2     :     0.003012
      f-2     :     0.002223
      f+3     :     0.004097
      f-3     :     0.003488
107 H s       :     0.589662  s :     0.589662
      pz      :     0.159295  p :     0.459303
      px      :     0.106979
      py      :     0.193029
      dz2     :     0.024459  d :     0.101165
      dxz     :     0.012193
      dyz     :     0.024807
      dx2y2   :     0.022262
      dxy     :     0.017444
108 H s       :     0.629302  s :     0.629302
      pz      :     0.111559  p :     0.394183
      px      :     0.167836
      py      :     0.114788
      dz2     :     0.009464  d :     0.104838
      dxz     :     0.033580
      dyz     :     0.002154
      dx2y2   :     0.025468
      dxy     :     0.034172
109 O s       :     3.191765  s :     3.191765
      pz      :     1.535214  p :     4.496934
      px      :     1.584699
      py      :     1.377021
      dz2     :     0.012549  d :     0.069926
      dxz     :     0.006640
      dyz     :     0.016305
      dx2y2   :     0.008343
      dxy     :     0.026088
      f0      :     0.000324  f :     0.017875
      f+1     :     0.002896
      f-1     :     0.003933
      f+2     :     0.000599
      f-2     :     0.004585
      f+3     :     0.004267
      f-3     :     0.001272
110 H s       :     0.612644  s :     0.612644
      pz      :     0.112333  p :     0.476509
      px      :     0.171461
      py      :     0.192715
      dz2     :     0.008364  d :     0.106372
      dxz     :     0.010024
      dyz     :     0.026263
      dx2y2   :     0.033180
      dxy     :     0.028541
111 H s       :     0.627601  s :     0.627601
      pz      :     0.158476  p :     0.400117
      px      :     0.135715
      py      :     0.105925
      dz2     :     0.032743  d :     0.105833
      dxz     :     0.022844
      dyz     :     0.020010
      dx2y2   :     0.015356
      dxy     :     0.014879
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651 Q 


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.3360     6.0000    -0.3360     3.8593     3.8593     0.0000
  1 H      0.8267     1.0000     0.1733     0.9466     0.9466     0.0000
  2 H      0.8478     1.0000     0.1522     1.0023     1.0023     0.0000
  3 C      5.9169     6.0000     0.0831     3.3439     3.3439     0.0000
  4 H      0.9190     1.0000     0.0810     1.0815     1.0815     0.0000
  5 H      0.8106     1.0000     0.1894     0.9385     0.9385     0.0000
  6 C      6.3662     6.0000    -0.3662     3.5477     3.5477     0.0000
  7 H      0.8289     1.0000     0.1711     0.9631     0.9631     0.0000
  8 H      0.7679     1.0000     0.2321     0.9519     0.9519     0.0000
  9 C      6.3305     6.0000    -0.3305     3.3500     3.3500    -0.0000
 10 H      0.7041     1.0000     0.2959     0.8786     0.8786     0.0000
 11 H      0.8056     1.0000     0.1944     0.9640     0.9640    -0.0000
 12 O      8.5620     8.0000    -0.5620     1.8074     1.8074     0.0000
 13 H      0.7640     1.0000     0.2360     0.9971     0.9971    -0.0000
 14 O      8.5085     8.0000    -0.5085     1.9311     1.9311    -0.0000
 15 H      0.7187     1.0000     0.2813     0.9651     0.9651    -0.0000
 16 O      8.5858     8.0000    -0.5858     1.9568     1.9568    -0.0000
 17 H      0.7740     1.0000     0.2260     0.9735     0.9735    -0.0000
 18 H      0.6572     1.0000     0.3428     0.9242     0.9242     0.0000
 19 O      8.5966     8.0000    -0.5966     2.0780     2.0780     0.0000
 20 H      0.7593     1.0000     0.2407     0.9670     0.9670    -0.0000
 21 H      0.6836     1.0000     0.3164     0.9195     0.9195     0.0000
 22 O      8.6241     8.0000    -0.6241     1.9128     1.9128    -0.0000
 23 H      0.6461     1.0000     0.3539     0.8815     0.8815    -0.0000
 24 H      0.7312     1.0000     0.2688     0.9657     0.9657     0.0000
 25 O      8.6185     8.0000    -0.6185     2.0362     2.0362     0.0000
 26 H      0.7406     1.0000     0.2594     0.9721     0.9721     0.0000
 27 H      0.6304     1.0000     0.3696     0.8808     0.8808    -0.0000
 28 O      8.5511     8.0000    -0.5511     2.0442     2.0442     0.0000
 29 H      0.6795     1.0000     0.3205     0.8986     0.8986     0.0000
 30 H      0.7742     1.0000     0.2258     0.9787     0.9787     0.0000
 31 O      8.5321     8.0000    -0.5321     1.9794     1.9794     0.0000
 32 H      0.6958     1.0000     0.3042     0.9411     0.9411     0.0000
 33 H      0.7216     1.0000     0.2784     0.9553     0.9553     0.0000
 34 O      8.5382     8.0000    -0.5382     1.9602     1.9602     0.0000
 35 H      0.7548     1.0000     0.2452     1.0221     1.0221     0.0000
 36 H      0.7252     1.0000     0.2748     1.0254     1.0254     0.0000
 37 O      8.6545     8.0000    -0.6545     1.7835     1.7835    -0.0000
 38 H      0.6800     1.0000     0.3200     0.9316     0.9316    -0.0000
 39 H      0.6825     1.0000     0.3175     0.9366     0.9366    -0.0000
 40 O      8.5223     8.0000    -0.5223     2.0034     2.0034     0.0000
 41 H      0.7127     1.0000     0.2873     0.9433     0.9433     0.0000
 42 H      0.7551     1.0000     0.2449     0.9788     0.9788     0.0000
 43 O      8.5333     8.0000    -0.5333     1.9367     1.9367    -0.0000
 44 H      0.7744     1.0000     0.2256     1.0229     1.0229     0.0000
 45 H      0.6787     1.0000     0.3213     0.9368     0.9368    -0.0000
 46 O      8.5001     8.0000    -0.5001     1.8612     1.8612     0.0000
 47 H      0.7739     1.0000     0.2261     1.0055     1.0055     0.0000
 48 H      0.7446     1.0000     0.2554     1.0154     1.0154     0.0000
 49 O      8.5846     8.0000    -0.5846     1.8865     1.8865     0.0000
 50 H      0.6712     1.0000     0.3288     0.9079     0.9079    -0.0000
 51 H      0.7288     1.0000     0.2712     0.9582     0.9582    -0.0000
 52 O      8.5191     8.0000    -0.5191     1.8794     1.8794     0.0000
 53 H      0.7162     1.0000     0.2838     1.0024     1.0024     0.0000
 54 H      0.7989     1.0000     0.2011     1.0390     1.0390     0.0000
 55 O      8.7140     8.0000    -0.7140     1.7676     1.7676    -0.0000
 56 H      0.6806     1.0000     0.3194     0.9154     0.9154     0.0000
 57 H      0.6388     1.0000     0.3612     0.9018     0.9018     0.0000
 58 O      8.5609     8.0000    -0.5609     1.9326     1.9326    -0.0000
 59 H      0.7801     1.0000     0.2199     0.9901     0.9901    -0.0000
 60 H      0.6510     1.0000     0.3490     0.9123     0.9123    -0.0000
 61 O      8.4927     8.0000    -0.4927     1.8976     1.8976    -0.0000
 62 H      0.7911     1.0000     0.2089     1.0054     1.0054    -0.0000
 63 H      0.7403     1.0000     0.2597     0.9616     0.9616    -0.0000
 64 O      8.4762     8.0000    -0.4762     1.9598     1.9598    -0.0000
 65 H      0.7174     1.0000     0.2826     0.9526     0.9526    -0.0000
 66 H      0.7576     1.0000     0.2424     0.9714     0.9714    -0.0000
 67 O      8.5945     8.0000    -0.5945     2.0032     2.0032    -0.0000
 68 H      0.7151     1.0000     0.2849     0.9521     0.9521     0.0000
 69 H      0.6559     1.0000     0.3441     0.8878     0.8878     0.0000
 70 O      8.4747     8.0000    -0.4747     1.9489     1.9489    -0.0000
 71 H      0.7379     1.0000     0.2621     0.9714     0.9714    -0.0000
 72 H      0.7758     1.0000     0.2242     1.0169     1.0169    -0.0000
 73 O      8.6064     8.0000    -0.6064     1.8770     1.8770     0.0000
 74 H      0.7241     1.0000     0.2759     0.9610     0.9610     0.0000
 75 H      0.6600     1.0000     0.3400     0.9079     0.9079     0.0000
 76 O      8.5793     8.0000    -0.5793     1.8786     1.8786    -0.0000
 77 H      0.6790     1.0000     0.3210     0.9457     0.9457    -0.0000
 78 H      0.7413     1.0000     0.2587     0.9909     0.9909    -0.0000
 79 O      8.5612     8.0000    -0.5612     1.9338     1.9338    -0.0000
 80 H      0.7337     1.0000     0.2663     0.9748     0.9748    -0.0000
 81 H      0.6922     1.0000     0.3078     0.9342     0.9342    -0.0000
 82 O      8.4195     8.0000    -0.4195     1.9744     1.9744    -0.0000
 83 H      0.7447     1.0000     0.2553     0.9722     0.9722     0.0000
 84 H      0.8201     1.0000     0.1799     1.0129     1.0129    -0.0000
 85 O      8.5945     8.0000    -0.5945     1.9356     1.9356    -0.0000
 86 H      0.7116     1.0000     0.2884     0.9517     0.9517     0.0000
 87 H      0.6555     1.0000     0.3445     0.9102     0.9102    -0.0000
 88 O      8.4842     8.0000    -0.4842     1.9381     1.9381    -0.0000
 89 H      0.7875     1.0000     0.2125     1.0127     1.0127    -0.0000
 90 H      0.7439     1.0000     0.2561     0.9749     0.9749     0.0000
 91 O      8.4747     8.0000    -0.4747     1.9463     1.9463    -0.0000
 92 H      0.7307     1.0000     0.2693     0.9631     0.9631    -0.0000
 93 H      0.7578     1.0000     0.2422     0.9699     0.9699    -0.0000
 94 O      8.4789     8.0000    -0.4789     1.9481     1.9481     0.0000
 95 H      0.7776     1.0000     0.2224     0.9912     0.9912     0.0000
 96 H      0.7373     1.0000     0.2627     0.9811     0.9811    -0.0000
 97 O      8.5132     8.0000    -0.5132     1.9325     1.9325    -0.0000
 98 H      0.7879     1.0000     0.2121     1.0161     1.0161    -0.0000
 99 H      0.7164     1.0000     0.2836     0.9997     0.9997     0.0000
100 O      8.6093     8.0000    -0.6093     1.8723     1.8723     0.0000
101 H      0.6702     1.0000     0.3298     0.9116     0.9116    -0.0000
102 H      0.7036     1.0000     0.2964     0.9640     0.9640     0.0000
103 O      8.6169     8.0000    -0.6169     1.9821     1.9821    -0.0000
104 H      0.6975     1.0000     0.3025     0.9298     0.9298     0.0000
105 H      0.7271     1.0000     0.2729     0.9606     0.9606    -0.0000
106 O      8.6062     8.0000    -0.6062     1.8563     1.8563    -0.0000
107 H      0.6936     1.0000     0.3064     0.9677     0.9677     0.0000
108 H      0.7240     1.0000     0.2760     0.9591     0.9591    -0.0000
109 O      8.5263     8.0000    -0.5263     1.9009     1.9009    -0.0000
110 H      0.7361     1.0000     0.2639     1.0399     1.0399     0.0000
111 H      0.7569     1.0000     0.2431     0.9794     0.9794     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
133 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
134 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
135 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
136 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
137 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
138 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
139 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
140 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
141 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
142 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
143 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
144 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
145 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
146 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
147 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
148 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
149 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
150 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
151 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
152 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
153 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
154 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
155 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
156 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
157 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
158 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
159 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
160 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
161 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
162 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
163 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
164 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
165 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
166 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
167 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
168 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
169 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
170 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
171 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
172 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
173 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
174 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
175 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
176 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
177 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
178 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
179 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
180 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
181 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
182 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
183 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
184 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
185 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
186 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
187 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
188 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
189 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
190 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
191 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
192 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
193 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
194 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
195 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
196 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
197 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
198 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
199 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
200 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
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
649 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
650 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
651 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 ) :   0.9846 B(  0-C ,  2-H ) :   1.0433 B(  0-C ,  3-C ) :   0.7562 
B(  0-C ,  6-C ) :   0.1089 B(  0-C , 14-O ) :   0.9365 B(  3-C ,  4-H ) :   1.0482 
B(  3-C ,  5-H ) :   1.0253 B(  3-C ,  6-C ) :   0.7221 B(  3-C , 19-O ) :  -0.1017 
B(  6-C ,  7-H ) :   0.9756 B(  6-C ,  8-H ) :   1.0099 B(  6-C ,  9-C ) :   0.6128 
B(  9-C , 10-H ) :   0.9174 B(  9-C , 11-H ) :   1.0620 B(  9-C , 12-O ) :   0.5923 
B( 12-O , 13-H ) :   0.9443 B( 14-O , 15-H ) :   0.9472 B( 16-O , 17-H ) :   0.9409 
B( 16-O , 18-H ) :   0.8946 B( 19-O , 20-H ) :   0.9614 B( 19-O , 21-H ) :   0.9263 
B( 22-O , 23-H ) :   0.8400 B( 22-O , 24-H ) :   0.9178 B( 25-O , 26-H ) :   0.9470 
B( 25-O , 27-H ) :   0.8348 B( 28-O , 29-H ) :   0.8830 B( 28-O , 30-H ) :   0.9455 
B( 31-O , 32-H ) :   0.9315 B( 31-O , 33-H ) :   0.9560 B( 34-O , 35-H ) :   1.0162 
B( 34-O , 36-H ) :   0.9518 B( 37-O , 38-H ) :   0.8331 B( 37-O , 39-H ) :   0.9280 
B( 40-O , 41-H ) :   0.9407 B( 40-O , 42-H ) :   0.9494 B( 43-O , 44-H ) :   0.9779 
B( 43-O , 45-H ) :   0.9305 B( 46-O , 47-H ) :   0.9799 B( 46-O , 48-H ) :   0.9367 
B( 49-O , 50-H ) :   0.8993 B( 49-O , 51-H ) :   0.9477 B( 52-O , 53-H ) :   0.8792 
B( 52-O , 54-H ) :   0.9799 B( 55-O , 56-H ) :   0.8615 B( 55-O , 57-H ) :   0.8936 
B( 58-O , 59-H ) :   0.9738 B( 58-O , 60-H ) :   0.8493 B( 61-O , 62-H ) :   0.9882 
B( 61-O , 63-H ) :   0.8978 B( 64-O , 65-H ) :   0.9385 B( 64-O , 66-H ) :   0.9560 
B( 67-O , 68-H ) :   0.9507 B( 67-O , 69-H ) :   0.9077 B( 70-O , 71-H ) :   0.9562 
B( 70-O , 72-H ) :   0.9735 B( 73-O , 74-H ) :   0.9220 B( 73-O , 75-H ) :   0.9036 
B( 76-O , 77-H ) :   0.9304 B( 76-O , 78-H ) :   0.9271 B( 79-O , 80-H ) :   0.8977 
B( 79-O , 81-H ) :   0.9278 B( 82-O , 83-H ) :   0.9536 B( 82-O , 84-H ) :   0.9882 
B( 85-O , 86-H ) :   0.9452 B( 85-O , 87-H ) :   0.8963 B( 88-O , 89-H ) :   0.9711 
B( 88-O , 90-H ) :   0.9328 B( 91-O , 92-H ) :   0.9100 B( 91-O , 93-H ) :   0.9543 
B( 94-O , 95-H ) :   0.9806 B( 94-O , 96-H ) :   0.9325 B( 97-O , 98-H ) :   0.9667 
B( 97-O , 99-H ) :   0.9431 B(100-O ,101-H ) :   0.9004 B(100-O ,102-H ) :   0.9548 
B(103-O ,104-H ) :   0.9275 B(103-O ,105-H ) :   0.9293 B(106-O ,107-H ) :   0.9073 
B(106-O ,108-H ) :   0.9514 B(109-O ,110-H ) :   0.9516 B(109-O ,111-H ) :   0.9466 


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

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

Total SCF time: 0 days 0 hours 12 min 14 sec 

Total time                  ....     734.564 sec
Sum of individual times     ....     714.246 sec  ( 97.2%)

Fock matrix formation       ....     637.151 sec  ( 86.7%)
  Split-RI-J                ....      49.549 sec  (  7.8% of F)
  Chain of spheres X        ....     545.353 sec  ( 85.6% of F)
  XC integration            ....      33.035 sec  (  5.2% of F)
    Basis function eval.    ....       6.233 sec  ( 18.9% of XC)
    Density eval.           ....      13.412 sec  ( 40.6% of XC)
    XC-Functional eval.     ....       0.305 sec  (  0.9% of XC)
    XC-Potential eval.      ....       8.234 sec  ( 24.9% of XC)
Diagonalization             ....      12.450 sec  (  1.7%)
Density matrix formation    ....       2.296 sec  (  0.3%)
Population analysis         ....       4.081 sec  (  0.6%)
Initial guess               ....       6.297 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      13.718 sec  (  1.9%)
SOSCF solution              ....      13.017 sec  (  1.8%)
Grid generation             ....      25.237 sec  (  3.4%)

Maximum memory used throughout the entire SCF-calculation: 1191.7 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2929.608520160486
-------------------------   --------------------



           ************************************************************
           *        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                  ...  652
Basis set dimensions             ... 2784
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 ( 29.1 sec)
RI-J gradient            (SHARK) ... done ( 11.7 sec)
COSX-gradient                    ... done (135.9 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1620 FIXED CARTESIAN COORDINATES
   1   C   :    0.047714789   -0.023280098    0.046016463
   2   H   :   -0.019900982   -0.008595341    0.006707928
   3   H   :   -0.021721742   -0.008067801   -0.025751125
   4   C   :   -0.032061543   -0.028518508   -0.020109071
   5   H   :   -0.001409222    0.010692484    0.010755335
   6   H   :    0.018626108    0.015981073   -0.000184881
   7   C   :    0.016274749   -0.016204579    0.005775408
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 567   Q   :    0.222814336   -0.185520036    0.046570700
 568   Q   :   -0.008530421    0.162337866   -0.204800952
 569   Q   :   -0.032973395   -0.223971474    0.160585833
 570   Q   :    0.268256941    0.136138877   -0.032253381
 571   Q   :   -0.242434050    0.098141848   -0.123312010
 572   Q   :   -0.025929924    0.035716120   -0.262502345
 573   Q   :    0.012773061    0.151548883    0.204966944
 574   Q   :    0.015717844   -0.186756142    0.053423793
 575   Q   :    0.027728414    0.166242318    0.262340990
 576   Q   :   -0.136432527    0.137209764   -0.219414018
 577   Q   :    0.113037598   -0.299136427   -0.041998737
 578   Q   :    0.160973537    0.215149399   -0.098967912
 579   Q   :   -0.173170206    0.056876788    0.268191503
 580   Q   :    0.006908651   -0.272253826   -0.172745476
 581   Q   :   -0.124894190   -0.025844361    0.246469362
 582   Q   :   -0.082221657   -0.089670635   -0.237534009
 583   Q   :    0.206673581    0.130584010   -0.005146182
 584   Q   :    0.007108480   -0.179696576    0.189085557
 585   Q   :    0.197608686    0.022313374   -0.203125240
 586   Q   :   -0.196996571    0.156504183    0.006487095
 587   Q   :    0.034191400   -0.267590148   -0.105366654
 588   Q   :   -0.057467476    0.222461334   -0.155596852
 589   Q   :    0.023992777    0.045340744    0.250722725
 590   Q   :    0.115047531   -0.120641639   -0.214805198
 591   Q   :    0.093087128    0.245708771    0.141696275
 592   Q   :   -0.216948354   -0.127718057    0.077208698
 593   Q   :    0.097272323   -0.292784354    0.084105740
 594   Q   :    0.183215177    0.220732304   -0.099210867
 595   Q   :   -0.279298396    0.068800829    0.010611826
 596   Q   :   -0.091506233    0.221734853    0.174103420
 597   Q   :    0.288540981   -0.039838882   -0.051073222
 598   Q   :   -0.191046272   -0.180007766   -0.112854409
 599   Q   :   -0.054511544    0.261923171   -0.126888232
 600   Q   :    0.247669903   -0.002459039    0.245553041
 601   Q   :   -0.186920495   -0.259184373   -0.112157524
 602   Q   :   -0.164407082   -0.015354571    0.186679276
 603   Q   :    0.152588080    0.212465361   -0.088039193
 604   Q   :    0.012398807   -0.192161501   -0.108348567
 605   Q   :    0.115780771    0.044632197    0.241973706
 606   Q   :   -0.028086837   -0.212832695   -0.137375119
 607   Q   :   -0.072045536    0.159913427   -0.095382692
 608   Q   :   -0.011723840   -0.104595499   -0.256327255
 609   Q   :   -0.002868599   -0.137104098    0.224741430
 610   Q   :    0.024102896    0.236805489    0.027634516
 611   Q   :    0.070008893   -0.009677999   -0.307799761
 612   Q   :    0.141743426   -0.137030337    0.213620455
 613   Q   :   -0.218772344    0.158639318    0.093075924
 614   Q   :   -0.050162159    0.224429614    0.104527567
 615   Q   :    0.130391336   -0.234926832    0.108397086
 616   Q   :   -0.067464501    0.004362658   -0.205366097
 617   Q   :   -0.257440505    0.073669665    0.060006010
 618   Q   :    0.203245837    0.151036835   -0.061460440
 619   Q   :    0.051717281   -0.222286782    0.012775524
 620   Q   :    0.100465569   -0.111378350   -0.248381688
 621   Q   :    0.183808818    0.120781121    0.214846236
 622   Q   :   -0.276429254    0.000251904    0.027882733
 623   Q   :   -0.298281607   -0.106324832   -0.044168791
 624   Q   :    0.173670180   -0.111624737    0.237289320
 625   Q   :    0.130376467    0.223320804   -0.186146776
 626   Q   :    0.059960382    0.062082971    0.292568967
 627   Q   :   -0.249248281   -0.066473005   -0.109745708
 628   Q   :    0.184784286   -0.001682808   -0.178171052
 629   Q   :    0.203661457   -0.000118065    0.161729049
 630   Q   :   -0.153820565    0.237091613   -0.069860596
 631   Q   :   -0.060426512   -0.243318744   -0.091080831
 632   Q   :    0.257640336    0.066209233   -0.013836532
 633   Q   :   -0.177359975   -0.053382103   -0.184322265
 634   Q   :   -0.092159480   -0.011776858    0.198245406
 635   Q   :    0.149580584    0.173476991    0.204526459
 636   Q   :   -0.293177777    0.059722736   -0.057489450
 637   Q   :    0.152176347   -0.239419913   -0.130404017
 638   Q   :    0.223958898    0.035737981    0.138896439
 639   Q   :   -0.052806240   -0.191466773   -0.175091823
 640   Q   :   -0.170997586    0.146444148    0.040695345
 641   Q   :    0.019042921   -0.130191221    0.256370358
 642   Q   :   -0.204743122    0.028708073   -0.168285932
 643   Q   :    0.184070640    0.100539321   -0.079207851
 644   Q   :   -0.274728279   -0.122450537   -0.027233024
 645   Q   :    0.154917557   -0.083069135    0.215979262
 646   Q   :    0.106599231    0.203275204   -0.188458944
 647   Q   :    0.151887177    0.211036506   -0.092726965
 648   Q   :    0.061093839   -0.181083163    0.179996957
 649   Q   :   -0.220052442   -0.029375539   -0.079900474
 650   Q   :    0.190917418    0.039658456   -0.155090432
 651   Q   :   -0.062322607   -0.130626651    0.194256522
 652   Q   :   -0.111631583    0.087702300   -0.033284036

Difference to translation invariance:
           :   -0.0001258118   -0.0003507774   -0.0003208355

Difference to rotation invariance:
           :    0.0059965861    0.0046795668   -0.0057085608

Norm of the cartesian gradient     ...    6.4296197483
RMS gradient                       ...    0.1453787278
MAX gradient                       ...    0.3274020558

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

Total SCF gradient time            ...      219.998 sec

One electron gradient       ....      29.126 sec  ( 13.2%)
RI-J Coulomb gradient       ....      11.685 sec  (  5.3%)
COSX gradient               ....     135.916 sec  ( 61.8%)
XC gradient                 ....      17.161 sec  (  7.8%)

Maximum memory used throughout the entire SCFGRAD-calculation: 874.9 MB

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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... final077.orca.gbw
Electron density                                ... final077.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.436331, 20.827714 19.275774)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.11283      -1.34746      -0.08151
Nuclear contribution   :     11.79713      10.46450      12.38604
                        -----------------------------------------
Total Dipole Moment    :     11.68430       9.11704      12.30453
                        -----------------------------------------
Magnitude (a.u.)       :     19.26252
Magnitude (Debye)      :     48.96145



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001556     0.001367     0.001010 
Rotational constants in MHz :    46.658472    40.994053    30.283328 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     6.047465    13.741823    12.067946 
x,y,z [Debye]:    15.371434    34.928939    30.674281 

 

Timings for individual modules:

Sum of individual times         ...      978.257 sec (=  16.304 min)
GTO integral calculation        ...       13.999 sec (=   0.233 min)   1.4 %
SCF iterations                  ...      739.589 sec (=  12.326 min)  75.6 %
SCF Gradient evaluation         ...      224.669 sec (=   3.744 min)  23.0 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 16 minutes 26 seconds 351 msec
