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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final000.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  9.19  11.79  11.56  #1
| 28>   H  8.76  10.82  11.78  #2
| 29>   H  8.51  12.45  11.04  #3
| 30>   C  10.47  11.53  10.7  #4
| 31>   H  10.33  12.05  9.68  #5
| 32>   H  11.24  11.94  11.3  #6
| 33>   C  10.84  10.05  10.4  #7
| 34>   H  10.03  9.51  9.94  #8
| 35>   H  10.98  9.56  11.39  #9
| 36>   C  12.16  9.96  9.52  #10
| 37>   H  12.31  10.86  8.86  #11
| 38>   H  11.98  9.15  8.78  #12
| 39>   O  13.32  9.76  10.34  #13
| 40>   H  13.34  8.89  10.78  #14
| 41>   O  9.56  12.52  12.8  #15
| 42>   H  8.76  12.96  13.07  #16
| 43>   O  10.66  15.8  13.64  #17
| 44>   H  9.96  15.58  13.03  #18
| 45>   H  11.34  15.12  13.72  #19
| 46>   O  13.85  12.1  11.68  #20
| 47>   H  14.06  12.69  10.99  #21
| 48>   H  13.65  11.22  11.24  #22
| 49>   O  6.86  14.21  12.49  #23
| 50>   H  6.23  13.49  12.46  #24
| 51>   H  6.48  14.83  13.12  #25
| 52>   O  12.02  13.3  13.54  #26
| 53>   H  12.63  13.36  12.8  #27
| 54>   H  11.14  13.06  13.15  #28
| 55>   O  9.59  7.39  6.88  #29
| 56>   H  9.1  7.82  6.12  #30
| 57>   H  10.19  8.11  7.13  #31
| 58>   O  5.84  16.16  10.72  #32
| 59>   H  6.07  15.24  10.9  #33
| 60>   H  6.02  16.56  11.55  #34
| 61>   O  12.92  6.79  10.33  #35
| 62>   H  11.99  6.93  10.18  #36
| 63>   H  13.04  6.37  11.2  #37
| 64>   O  12.9  16.77  11.49  #38
| 65>   H  12.08  16.32  11.79  #39
| 66>   H  12.55  17.72  11.49  #40
| 67>   O  15.91  9.49  12.36  #41
| 68>   H  15.89  10.41  12.23  #42
| 69>   H  15.22  9.36  13.03  #43
| 70>   O  11.15  5.53  5.3  #44
| 71>   H  10.75  4.7  4.93  #45
| 72>   H  10.55  6.03  5.81  #46
| 73>   O  12.81  14.78  16.07  #47
| 74>   H  13.53  14.4  16.5  #48
| 75>   H  12.49  14.18  15.38  #49
| 76>   O  12.48  7.5  7.21  #50
| 77>   H  13.33  7.52  7.6  #51
| 78>   H  12.24  6.61  6.94  #52
| 79>   O  9.41  13.77  7.11  #53
| 80>   H  9.8  14.19  7.87  #54
| 81>   H  10.06  13.32  6.56  #55
| 82>   O  6.84  13.67  9.48  #56
| 83>   H  6.39  12.93  9.84  #57
| 84>   H  6.43  13.87  8.62  #58
| 85>   O  7.58  8.84  5.3  #59
| 86>   H  7.66  9.76  5.61  #60
| 87>   H  6.94  8.4  5.84  #61
| 88>   O  6.42  9.2  12.68  #62
| 89>   H  7.07  8.76  13.23  #63
| 90>   H  6.68  8.93  11.79  #64
| 91>   O  14.99  11.85  14.18  #65
| 92>   H  14.73  12.5  14.92  #66
| 93>   H  14.44  11.88  13.43  #67
| 94>   O  8.98  15.91  11.35  #68
| 95>   H  8.37  15.16  11.18  #69
| 96>   H  8.53  16.71  11.14  #70
| 97>   O  15.52  9.64  8.4  #71
| 98>   H  14.89  9.6  9.09  #72
| 99>   H  15.36  10.42  7.82  #73
|100>   O  6.03  12.28  15  #74
|101>   H  6.54  13.07  14.85  #75
|102>   H  5.13  12.64  15.09  #76
|103>   O  9.87  7.96  3.74  #77
|104>   H  9.38  8.71  4.03  #78
|105>   H  10.77  8.1  3.98  #79
|106>   O  9.39  17.3  15.86  #80
|107>   H  9.86  16.73  15.17  #81
|108>   H  9.57  17.1  16.78  #82
|109>   O  5.37  11.9  11.33  #83
|110>   H  4.47  11.69  11.12  #84
|111>   H  5.77  11.06  11.5  #85
|112>   O  12.14  10.29  14.15  #86
|113>   H  12.05  11.16  13.67  #87
|114>   H  11.69  10.39  15.04  #88
|115>   O  5.54  16.88  13.89  #89
|116>   H  4.69  16.84  14.37  #90
|117>   H  6.07  17.52  14.32  #91
|118>   Q  0.6645  19.15$  13.55$  12.61$
|119>   Q  0.6645  20.29$  14.31$  12.01$
|120>   Q  -1.3290  19.85$  13.63$  12.18$
|121>   Q  0.6645  4.59$  5.16$  4.42$
|122>   Q  0.6645  4.2$  5.5$  5.81$
|123>   Q  -1.3290  4.6$  5.05$  5.28$
|124>   Q  0.6645  8.81$  6.48$  3.01$
|125>   Q  0.6645  8.98$  5.36$  1.89$
|126>   Q  -1.3290  8.57$  5.88$  2.47$
|127>   Q  0.6645  6.03$  11.07$  7.11$
|128>   Q  0.6645  5.59$  10.02$  8.29$
|129>   Q  -1.3290  5.49$  10.58$  7.6$
|130>   Q  0.6645  0.61$  8.24$  9.67$
|131>   Q  0.6645  0.58$  9.74$  10.03$
|132>   Q  -1.3290  0.87$  9.03$  9.67$
|133>   Q  0.6645  10.33$  5.27$  14.65$
|134>   Q  0.6645  9.9$  4.48$  15.94$
|135>   Q  -1.3290  10.41$  4.95$  15.44$
|136>   Q  0.6645  7.68$  0.87$  9.88$
|137>   Q  0.6645  7.33$  -0.5$  9.11$
|138>   Q  -1.3290  7.83$  0.13$  9.47$
|139>   Q  0.6645  11.45$  18.92$  16.9$
|140>   Q  0.6645  11.15$  20.31$  17.37$
|141>   Q  -1.3290  11.25$  19.74$  16.77$
|142>   Q  0.6645  15.97$  19.39$  6.12$
|143>   Q  0.6645  14.89$  19.31$  7.21$
|144>   Q  -1.3290  15.19$  19.38$  6.39$
|145>   Q  0.6645  13.77$  10.63$  0.91$
|146>   Q  0.6645  13.3$  9.54$  1.82$
|147>   Q  -1.3290  13.69$  9.83$  1.14$
|148>   Q  0.6645  18.13$  13.73$  14.78$
|149>   Q  0.6645  16.78$  13.37$  14.06$
|150>   Q  -1.3290  17.58$  13.61$  14.1$
|151>   Q  0.6645  16.23$  9.86$  19.76$
|152>   Q  0.6645  15.56$  9.94$  18.42$
|153>   Q  -1.3290  15.89$  10.26$  19.1$
|154>   Q  0.6645  10.08$  1.87$  4.88$
|155>   Q  0.6645  9.16$  3.04$  4.71$
|156>   Q  -1.3290  9.88$  2.69$  4.88$
|157>   Q  0.6645  11.17$  19.25$  20.64$
|158>   Q  0.6645  10.32$  18.05$  20.21$
|159>   Q  -1.3290  11.04$  18.43$  20.44$
|160>   Q  0.6645  14.61$  2.14$  9.65$
|161>   Q  0.6645  16.01$  2.09$  10.4$
|162>   Q  -1.3290  15.17$  2.29$  10.28$
|163>   Q  0.6645  6.28$  7.7$  9.7$
|164>   Q  0.6645  4.93$  8.36$  9.47$
|165>   Q  -1.3290  5.74$  8.34$  9.64$
|166>   Q  0.6645  14.01$  18.45$  8.77$
|167>   Q  0.6645  14.66$  19.52$  9.69$
|168>   Q  -1.3290  14.61$  18.97$  9.05$
|169>   Q  0.6645  2.11$  16.11$  10.89$
|170>   Q  0.6645  0.77$  15.31$  10.44$
|171>   Q  -1.3290  1.47$  15.49$  10.91$
|172>   Q  0.6645  7.3$  11.7$  20.59$
|173>   Q  0.6645  8.42$  11.52$  19.69$
|174>   Q  -1.3290  8.1$  11.82$  20.36$
|175>   Q  0.6645  16.79$  16.72$  10.55$
|176>   Q  0.6645  16.01$  17.48$  9.61$
|177>   Q  -1.3290  16.49$  16.85$  9.82$
|178>   Q  0.6645  10.24$  10$  17.93$
|179>   Q  0.6645  10.7$  9$  18.97$
|180>   Q  -1.3290  10.23$  9.25$  18.32$
|181>   Q  0.6645  15.69$  4.8$  17.82$
|182>   Q  0.6645  15.21$  5.82$  18.73$
|183>   Q  -1.3290  15.22$  5.08$  18.42$
|184>   Q  0.6645  2.87$  11.45$  15.01$
|185>   Q  0.6645  3.31$  12.5$  14.02$
|186>   Q  -1.3290  3.13$  12.19$  14.8$
|187>   Q  0.6645  12.03$  18.23$  5.23$
|188>   Q  0.6645  13.49$  18.59$  5.02$
|189>   Q  -1.3290  12.64$  18.59$  4.85$
|190>   Q  0.6645  7.73$  21.01$  14.82$
|191>   Q  0.6645  6.87$  22.15$  14.07$
|192>   Q  -1.3290  7.38$  21.77$  14.68$
|193>   Q  0.6645  15.64$  1.38$  7.51$
|194>   Q  0.6645  15.68$  1.47$  6.04$
|195>   Q  -1.3290  15.79$  1.74$  6.8$
|196>   Q  0.6645  16.76$  10.06$  16.2$
|197>   Q  0.6645  15.76$  10.59$  15.27$
|198>   Q  -1.3290  15.97$  10.24$  15.99$
|199>   Q  0.6645  18.61$  3.45$  6.64$
|200>   Q  0.6645  18.12$  2.09$  6.1$
|201>   Q  -1.3290  18.7$  2.71$  6.27$
|202>   Q  0.6645  16.82$  9.08$  7.42$
|203>   Q  0.6645  17.53$  9.39$  6.12$
|204>   Q  -1.3290  17.27$  8.9$  6.75$
|205>   Q  0.6645  5.93$  10.35$  15.58$
|206>   Q  0.6645  5.51$  9.48$  16.7$
|207>   Q  -1.3290  5.79$  9.64$  15.91$
|208>   Q  0.6645  17.6$  10.37$  4.13$
|209>   Q  0.6645  18.27$  11.37$  5.16$
|210>   Q  -1.3290  17.7$  10.8$  4.88$
|211>   Q  0.6645  13.18$  7.97$  17.04$
|212>   Q  0.6645  12.98$  7.11$  18.31$
|213>   Q  -1.3290  13.36$  7.7$  17.81$
|214>   Q  0.6645  8.54$  18.7$  12.71$
|215>   Q  0.6645  8.79$  18.78$  11.13$
|216>   Q  -1.3290  8.35$  18.67$  11.85$
|217>   Q  0.6645  14.5$  -0.06$  9.51$
|218>   Q  0.6645  14.08$  0$  7.96$
|219>   Q  -1.3290  14.53$  0.19$  8.7$
|220>   Q  0.6645  1.63$  12.8$  12.99$
|221>   Q  0.6645  1.97$  14.01$  12.04$
|222>   Q  -1.3290  2.12$  13.26$  12.46$
|223>   Q  0.6645  3.88$  6.44$  13.37$
|224>   Q  0.6645  4.29$  7.43$  12.31$
|225>   Q  -1.3290  4.28$  6.7$  12.67$
|226>   Q  0.6645  4.64$  1.88$  6.67$
|227>   Q  0.6645  5.08$  3.09$  6.07$
|228>   Q  -1.3290  5.21$  2.32$  6.31$
|229>   Q  0.6645  9.97$  9.4$  1.66$
|230>   Q  0.6645  10.35$  8.85$  0.24$
|231>   Q  -1.3290  9.86$  8.97$  0.94$
|232>   Q  0.6645  15.98$  7.44$  6.16$
|233>   Q  0.6645  15.29$  5.97$  6.52$
|234>   Q  -1.3290  15.46$  6.75$  6.07$
|235>   Q  0.6645  5.82$  -0.42$  12.3$
|236>   Q  0.6645  6.17$  0.96$  11.74$
|237>   Q  -1.3290  5.98$  0.41$  12.34$
|238>   Q  0.6645  18.11$  11.59$  8.59$
|239>   Q  0.6645  16.99$  12.3$  7.9$
|240>   Q  -1.3290  17.76$  12.19$  8.16$
|241>   Q  0.6645  9.24$  4.09$  12.54$
|242>   Q  0.6645  7.88$  4.76$  12.69$
|243>   Q  -1.3290  8.55$  4.47$  12.28$
|244>   Q  0.6645  8.26$  9$  18.93$
|245>   Q  0.6645  6.81$  8.73$  19.18$
|246>   Q  -1.3290  7.63$  8.53$  19.15$
|247>   Q  0.6645  3.15$  15.22$  7.17$
|248>   Q  0.6645  2.39$  13.99$  6.51$
|249>   Q  -1.3290  2.49$  14.69$  7$
|250>   Q  0.6645  5.62$  2.94$  16.03$
|251>   Q  0.6645  4.41$  3.68$  15.46$
|252>   Q  -1.3290  5.13$  3.63$  15.88$
|253>   Q  0.6645  14.27$  14.76$  6.65$
|254>   Q  0.6645  13.47$  14.16$  7.76$
|255>   Q  -1.3290  13.58$  14.38$  6.97$
|256>   Q  0.6645  13.64$  15.58$  9.79$
|257>   Q  0.6645  15.1$  15.39$  9.54$
|258>   Q  -1.3290  14.31$  15.14$  9.55$
|259>   Q  0.6645  16.75$  15.24$  16.03$
|260>   Q  0.6645  15.5$  15.66$  15.17$
|261>   Q  -1.3290  15.91$  15.41$  15.88$
|262>   Q  0.6645  8.84$  16.75$  2.18$
|263>   Q  0.6645  7.87$  17.39$  3.23$
|264>   Q  -1.3290  8.07$  16.92$  2.52$
|265>   Q  0.6645  20.58$  12.33$  4.94$
|266>   Q  0.6645  20.24$  11.07$  4.25$
|267>   Q  -1.3290  20.11$  11.68$  4.76$
|268>   Q  0.6645  9.98$  3.23$  6.6$
|269>   Q  0.6645  10.7$  3.95$  7.8$
|270>   Q  -1.3290  10.15$  3.47$  7.42$
|271>   Q  0.6645  12.4$  16.7$  7.31$
|272>   Q  0.6645  12.12$  17.88$  8.36$
|273>   Q  -1.3290  12.49$  17.13$  8.09$
|274>   Q  0.6645  12.04$  21.44$  13.83$
|275>   Q  0.6645  11.79$  20.32$  14.77$
|276>   Q  -1.3290  11.96$  20.64$  14.05$
|277>   Q  0.6645  2.76$  18.29$  13.41$
|278>   Q  0.6645  2.92$  17.84$  11.99$
|279>   Q  -1.3290  3.02$  18.33$  12.62$
|280>   Q  0.6645  8.28$  3.78$  7.81$
|281>   Q  0.6645  6.8$  3.21$  7.25$
|282>   Q  -1.3290  7.38$  3.67$  7.71$
|283>   Q  0.6645  13.17$  9.22$  18.48$
|284>   Q  0.6645  13.76$  10.42$  19.03$
|285>   Q  -1.3290  13.13$  10.01$  18.76$
|286>   Q  0.6645  8.43$  10.98$  17.14$
|287>   Q  0.6645  6.99$  11.23$  17.49$
|288>   Q  -1.3290  7.79$  11.03$  17.66$
|289>   Q  0.6645  1.02$  12.65$  5.07$
|290>   Q  0.6645  1.95$  11.85$  6.01$
|291>   Q  -1.3290  1.74$  12.41$  5.41$
|292>   Q  0.6645  21.01$  12.62$  13.42$
|293>   Q  0.6645  21.6$  11.71$  14.63$
|294>   Q  -1.3290  21.56$  12.39$  14.07$
|295>   Q  0.6645  10.88$  7.99$  16.81$
|296>   Q  0.6645  11.06$  6.68$  16.03$
|297>   Q  -1.3290  11.26$  7.46$  16.26$
|298>   Q  0.6645  7.9$  16.34$  5.39$
|299>   Q  0.6645  8.6$  15.42$  6.37$
|300>   Q  -1.3290  8.3$  16.15$  6.11$
|301>   Q  0.6645  11.36$  7.24$  1.57$
|302>   Q  0.6645  12.45$  8.02$  0.67$
|303>   Q  -1.3290  12.14$  7.45$  1.23$
|304>   Q  0.6645  18.09$  13.29$  17.34$
|305>   Q  0.6645  18.63$  14.65$  16.77$
|306>   Q  -1.3290  18.18$  13.95$  16.77$
|307>   Q  0.6645  4$  16.78$  9.94$
|308>   Q  0.6645  2.84$  17.59$  9.14$
|309>   Q  -1.3290  3.2$  17.1$  9.79$
|310>   Q  0.6645  10.27$  13.39$  0.48$
|311>   Q  0.6645  9.63$  12.07$  0.04$
|312>   Q  -1.3290  10.16$  12.56$  0.51$
|313>   Q  0.6645  2.37$  5.25$  14.53$
|314>   Q  0.6645  2.43$  6.37$  15.45$
|315>   Q  -1.3290  2.65$  5.96$  14.77$
|316>   Q  0.6645  10.5$  1.73$  8.09$
|317>   Q  0.6645  9.92$  0.63$  9.1$
|318>   Q  -1.3290  10.51$  1$  8.57$
|319>   Q  0.6645  6$  15.46$  6.73$
|320>   Q  0.6645  5.59$  14.07$  6.39$
|321>   Q  -1.3290  5.71$  14.71$  6.89$
|322>   Q  0.6645  14.42$  13$  18.98$
|323>   Q  0.6645  15.28$  13.66$  20.08$
|324>   Q  -1.3290  14.58$  13.46$  19.67$
|325>   Q  0.6645  2.13$  16.1$  15.32$
|326>   Q  0.6645  1.92$  17.56$  15.53$
|327>   Q  -1.3290  2.28$  16.92$  15.17$
|328>   Q  0.6645  6.37$  17.15$  9.29$
|329>   Q  0.6645  6.99$  17.38$  7.86$
|330>   Q  -1.3290  6.45$  17.54$  8.51$
|331>   Q  0.6645  6.38$  19.24$  12.02$
|332>   Q  0.6645  4.93$  19.36$  12.53$
|333>   Q  -1.3290  5.6$  19.6$  12.09$
|334>   Q  0.6645  17.95$  15.6$  12.13$
|335>   Q  0.6645  18.59$  16.93$  12.13$
|336>   Q  -1.3290  17.95$  16.43$  12.24$
|337>   Q  0.6645  19.58$  6.99$  4.73$
|338>   Q  0.6645  18.86$  7.67$  3.54$
|339>   Q  -1.3290  19.45$  7.19$  3.91$
|340>   Q  0.6645  14.54$  0.56$  4.11$
|341>   Q  0.6645  14.21$  2.13$  4.02$
|342>   Q  -1.3290  14.28$  1.34$  4.34$
|343>   Q  0.6645  11.38$  15.65$  8.98$
|344>   Q  0.6645  10.3$  15.43$  10.16$
|345>   Q  -1.3290  10.71$  15.3$  9.39$
|346>   Q  0.6645  13.56$  18.61$  17.95$
|347>   Q  0.6645  13.67$  20.16$  17.84$
|348>   Q  -1.3290  13.97$  19.37$  18$
|349>   Q  0.6645  1.52$  6.46$  13.04$
|350>   Q  0.6645  1.01$  5.75$  11.8$
|351>   Q  -1.3290  1.15$  6.42$  12.28$
|352>   Q  0.6645  10.08$  15.08$  20.55$
|353>   Q  0.6645  11.48$  15.26$  21.02$
|354>   Q  -1.3290  10.68$  15.09$  21.13$
|355>   Q  0.6645  18.96$  13.63$  7.8$
|356>   Q  0.6645  18.92$  15$  7.07$
|357>   Q  -1.3290  19.24$  14.41$  7.6$
|358>   Q  0.6645  6.77$  8.51$  3.61$
|359>   Q  0.6645  6.38$  8.83$  2.14$
|360>   Q  -1.3290  6.34$  8.41$  2.91$
|361>   Q  0.6645  17.69$  17.22$  15.22$
|362>   Q  0.6645  17.98$  16.04$  14.34$
|363>   Q  -1.3290  18.11$  16.54$  15.01$
|364>   Q  0.6645  20.55$  2.73$  8.98$
|365>   Q  0.6645  19.9$  2.93$  10.22$
|366>   Q  -1.3290  20.2$  3.2$  9.51$
|367>   Q  0.6645  10.71$  2.49$  13.06$
|368>   Q  0.6645  11.13$  3.22$  11.8$
|369>   Q  -1.3290  10.88$  3.17$  12.6$
|370>   Q  0.6645  15.07$  3.73$  7.24$
|371>   Q  0.6645  13.99$  4.64$  7.67$
|372>   Q  -1.3290  14.75$  4.48$  7.45$
|373>   Q  0.6645  17.93$  9.04$  2.02$
|374>   Q  0.6645  16.68$  8.32$  2.46$
|375>   Q  -1.3290  17.43$  8.67$  2.57$
|376>   Q  0.6645  15.72$  15.83$  1.94$
|377>   Q  0.6645  15.4$  14.38$  2.32$
|378>   Q  -1.3290  15.65$  15.17$  2.45$
|379>   Q  0.6645  20.29$  6.41$  10.88$
|380>   Q  0.6645  18.9$  6.72$  11.38$
|381>   Q  -1.3290  19.63$  6.38$  11.46$
|382>   Q  0.6645  14.45$  6.8$  2.32$
|383>   Q  0.6645  15.75$  6.37$  2.62$
|384>   Q  -1.3290  15.24$  6.84$  2.22$
|385>   Q  0.6645  10.3$  11.44$  1.87$
|386>   Q  0.6645  11.2$  10.84$  3.07$
|387>   Q  -1.3290  10.48$  10.94$  2.6$
|388>   Q  0.6645  6.85$  14.98$  21.58$
|389>   Q  0.6645  7.56$  13.89$  20.83$
|390>   Q  -1.3290  7.15$  14.62$  20.89$
|391>   Q  0.6645  18.79$  7.73$  6.94$
|392>   Q  0.6645  18.86$  6.16$  7.2$
|393>   Q  -1.3290  19.14$  6.94$  6.96$
|394>   Q  0.6645  0.42$  8.5$  14.76$
|395>   Q  0.6645  1.92$  8.64$  15.25$
|396>   Q  -1.3290  1.07$  8.52$  15.36$
|397>   Q  0.6645  9.14$  21.2$  10.78$
|398>   Q  0.6645  10.51$  20.51$  11.14$
|399>   Q  -1.3290  9.9$  21.09$  11.21$
|400>   Q  0.6645  2.6$  9.49$  10.86$
|401>   Q  0.6645  2.23$  8.31$  11.78$
|402>   Q  -1.3290  2.73$  8.92$  11.49$
|403>   Q  0.6645  12.26$  5.86$  13.29$
|404>   Q  0.6645  12.27$  4.39$  12.86$
|405>   Q  -1.3290  12.6$  5.15$  12.94$
|406>   Q  0.6645  5.18$  15.23$  4.58$
|407>   Q  0.6645  4.8$  16.3$  5.58$
|408>   Q  -1.3290  5.26$  16$  4.91$
|409>   Q  0.6645  17.78$  5.75$  3.45$
|410>   Q  0.6645  16.76$  6.02$  4.55$
|411>   Q  -1.3290  17.06$  5.62$  3.87$
|412>   Q  0.6645  20.63$  11.81$  11.46$
|413>   Q  0.6645  20.15$  10.81$  10.46$
|414>   Q  -1.3290  20.65$  11.06$  11.09$
|415>   Q  0.6645  13.42$  4.1$  17.04$
|416>   Q  0.6645  12.13$  4.22$  16.03$
|417>   Q  -1.3290  12.79$  3.85$  16.5$
|418>   Q  0.6645  13.29$  8.73$  14.5$
|419>   Q  0.6645  14.5$  9.15$  15.49$
|420>   Q  -1.3290  14.08$  8.66$  14.88$
|421>   Q  0.6645  4.19$  9.91$  18.86$
|422>   Q  0.6645  4.38$  8.37$  18.45$
|423>   Q  -1.3290  4.56$  9.22$  18.46$
|424>   Q  0.6645  3.04$  6.06$  9.01$
|425>   Q  0.6645  3.45$  4.82$  9.74$
|426>   Q  -1.3290  2.94$  5.26$  9.28$
|427>   Q  0.6645  3.76$  18.3$  6.51$
|428>   Q  0.6645  4.68$  17.41$  7.47$
|429>   Q  -1.3290  4.1$  17.58$  6.87$
|430>   Q  0.6645  11.98$  17.69$  18.8$
|431>   Q  0.6645  12.72$  16.88$  17.76$
|432>   Q  -1.3290  12.16$  17.43$  18.02$
|433>   Q  0.6645  2.74$  9.31$  13.43$
|434>   Q  0.6645  3.95$  9.28$  14.43$
|435>   Q  -1.3290  3.15$  9.32$  14.2$
|436>   Q  0.6645  8.08$  11.6$  5.42$
|437>   Q  0.6645  8.31$  12.13$  6.83$
|438>   Q  -1.3290  8.07$  11.56$  6.29$
|439>   Q  0.6645  5.56$  19.67$  8.18$
|440>   Q  0.6645  5.12$  21.08$  8.04$
|441>   Q  -1.3290  5.69$  20.49$  7.99$
|442>   Q  0.6645  4.97$  9.34$  3.68$
|443>   Q  0.6645  4.62$  10.16$  4.96$
|444>   Q  -1.3290  4.48$  9.85$  4.19$
|445>   Q  0.6645  6.75$  5.64$  17.76$
|446>   Q  0.6645  5.56$  4.71$  17.61$
|447>   Q  -1.3290  6.09$  5.18$  18.04$
|448>   Q  0.6645  15.04$  6.81$  14.91$
|449>   Q  0.6645  14.25$  5.59$  14.54$
|450>   Q  -1.3290  14.95$  6$  14.73$
|451>   Q  0.6645  2.45$  15.64$  17.81$
|452>   Q  0.6645  1.49$  16.4$  18.46$
|453>   Q  -1.3290  2.16$  16.33$  18.06$
|454>   Q  0.6645  13.92$  2.41$  15.19$
|455>   Q  0.6645  14.77$  2.88$  13.98$
|456>   Q  -1.3290  14.42$  2.32$  14.52$
|457>   Q  0.6645  17.9$  9.18$  13.16$
|458>   Q  0.6645  19.2$  8.6$  13.57$
|459>   Q  -1.3290  18.37$  8.77$  13.66$
|460>   Q  0.6645  15.56$  11.97$  17.16$
|461>   Q  0.6645  15.7$  13.6$  16.87$
|462>   Q  -1.3290  15.32$  12.81$  16.97$
|463>   Q  0.6645  21.03$  15.02$  8.26$
|464>   Q  0.6645  22.63$  15.15$  8.1$
|465>   Q  -1.3290  21.81$  15.37$  8.35$
|466>   Q  0.6645  10.77$  0.89$  15.15$
|467>   Q  0.6645  11.2$  2.06$  16.12$
|468>   Q  -1.3290  11.2$  1.27$  15.83$
|469>   Q  0.6645  4.62$  12.49$  4.71$
|470>   Q  0.6645  6$  12.96$  4.04$
|471>   Q  -1.3290  5.36$  12.94$  4.61$
|472>   Q  0.6645  8.4$  17.34$  19.16$
|473>   Q  0.6645  8.28$  18.86$  19.05$
|474>   Q  -1.3290  8.47$  18.14$  19.44$
|475>   Q  0.6645  18.4$  1.84$  12.53$
|476>   Q  0.6645  16.98$  2.44$  12.66$
|477>   Q  -1.3290  17.6$  1.86$  12.77$
|478>   Q  0.6645  20.82$  7.35$  8.84$
|479>   Q  0.6645  21.77$  6.06$  9.02$
|480>   Q  -1.3290  21.21$  6.68$  9.26$
|481>   Q  0.6645  2.31$  7.96$  5.03$
|482>   Q  0.6645  1.69$  7.15$  6.15$
|483>   Q  -1.3290  2.26$  7.73$  5.83$
|484>   Q  0.6645  6.09$  5.62$  13.43$
|485>   Q  0.6645  6.35$  4.6$  14.48$
|486>   Q  -1.3290  6.58$  5.2$  13.96$
|487>   Q  0.6645  18.56$  6.92$  14.95$
|488>   Q  0.6645  18.17$  5.89$  16.14$
|489>   Q  -1.3290  18.6$  6.21$  15.46$
|490>   Q  0.6645  18.17$  17.67$  5.69$
|491>   Q  0.6645  17.84$  16.38$  4.84$
|492>   Q  -1.3290  17.64$  17.1$  5.26$
|493>   Q  0.6645  18.6$  9.13$  9.71$
|494>   Q  0.6645  19.56$  9.63$  8.61$
|495>   Q  -1.3290  19.09$  9.69$  9.32$
|496>   Q  0.6645  6.76$  2.93$  9.86$
|497>   Q  0.6645  7.39$  3.22$  11.24$
|498>   Q  -1.3290  7.11$  2.69$  10.6$
|499>   Q  0.6645  16.88$  3.64$  15.88$
|500>   Q  0.6645  16.02$  4.93$  15.87$
|501>   Q  -1.3290  16.59$  4.37$  16.21$
|502>   Q  0.6645  10.37$  16.45$  6.14$
|503>   Q  0.6645  11.54$  15.56$  5.81$
|504>   Q  -1.3290  11.19$  16.31$  6.02$
|505>   Q  0.6645  15.29$  19.37$  14.22$
|506>   Q  0.6645  13.95$  19.71$  13.93$
|507>   Q  -1.3290  14.69$  19.43$  13.73$
|508>   Q  0.6645  6.42$  12.2$  1$
|509>   Q  0.6645  6.41$  13.66$  1.64$
|510>   Q  -1.3290  6.68$  12.85$  1.48$
|511>   Q  0.6645  12.31$  11.95$  5.1$
|512>   Q  0.6645  12.36$  13.11$  6.01$
|513>   Q  -1.3290  11.98$  12.49$  5.62$
|514>   Q  0.6645  13.47$  10.38$  3.86$
|515>   Q  0.6645  13.83$  11.69$  3.07$
|516>   Q  -1.3290  13.33$  11.16$  3.52$
|517>   Q  0.6645  12.53$  8.13$  5.23$
|518>   Q  0.6645  12.8$  7.97$  3.65$
|519>   Q  -1.3290  12.55$  8.36$  4.38$
|520>   Q  0.6645  15.67$  15.14$  4.6$
|521>   Q  0.6645  16.18$  15.86$  5.76$
|522>   Q  -1.3290  15.78$  15.24$  5.41$
|523>   Q  0.6645  14.08$  6.24$  4.64$
|524>   Q  0.6645  12.61$  5.75$  4.38$
|525>   Q  -1.3290  13.42$  6$  4.15$
|526>   Q  0.6645  7.09$  5.3$  9.12$
|527>   Q  0.6645  6.05$  5.69$  10.18$
|528>   Q  -1.3290  6.71$  5.82$  9.66$
|529>   Q  0.6645  7.37$  19.73$  7.43$
|530>   Q  0.6645  8.78$  20.22$  6.74$
|531>   Q  -1.3290  8.2$  19.67$  7.09$
|532>   Q  0.6645  12.28$  19.64$  10.58$
|533>   Q  0.6645  12.15$  19.76$  12.11$
|534>   Q  -1.3290  12.09$  19.37$  11.35$
|535>   Q  0.6645  17.16$  7.05$  10.24$
|536>   Q  0.6645  17$  8.23$  11.18$
|537>   Q  -1.3290  17.44$  7.7$  10.71$
|538>   Q  0.6645  16.11$  4.89$  10.34$
|539>   Q  0.6645  15.47$  5.46$  9.13$
|540>   Q  -1.3290  15.99$  5.46$  9.77$
|541>   Q  0.6645  16.3$  12.42$  2.53$
|542>   Q  0.6645  14.95$  12.43$  1.54$
|543>   Q  -1.3290  15.42$  12.49$  2.28$
|544>   Q  0.6645  21.84$  9.93$  7.72$
|545>   Q  0.6645  21.13$  9.74$  6.37$
|546>   Q  -1.3290  21.2$  9.86$  7.21$
|547>   Q  0.6645  9.75$  20.17$  14.14$
|548>   Q  0.6645  9.19$  19$  15.08$
|549>   Q  -1.3290  9.17$  19.67$  14.54$
|550>   Q  0.6645  5.35$  17.99$  16.85$
|551>   Q  0.6645  3.94$  17.61$  17.3$
|552>   Q  -1.3290  4.77$  17.77$  17.41$
|553>   Q  0.6645  18.69$  12.79$  1.62$
|554>   Q  0.6645  18.5$  12.95$  3.11$
|555>   Q  -1.3290  18.28$  12.7$  2.33$
|556>   Q  0.6645  15.65$  4.73$  13.09$
|557>   Q  0.6645  14.97$  3.82$  12.14$
|558>   Q  -1.3290  15.51$  4.02$  12.72$
|559>   Q  0.6645  6.31$  14.97$  18.78$
|560>   Q  0.6645  5.46$  16.09$  18.18$
|561>   Q  -1.3290  5.81$  15.32$  18.21$
|562>   Q  0.6645  0.27$  14.19$  14.94$
|563>   Q  0.6645  0.38$  15.01$  16.23$
|564>   Q  -1.3290  0.42$  14.9$  15.39$
|565>   Q  0.6645  18.4$  8.92$  15.56$
|566>   Q  0.6645  19.31$  9.67$  16.59$
|567>   Q  -1.3290  18.68$  9.16$  16.34$
|568>   Q  0.6645  12.01$  20.52$  7.96$
|569>   Q  0.6645  11.12$  19.54$  8.79$
|570>   Q  -1.3290  11.79$  19.76$  8.3$
|571>   Q  0.6645  10.78$  15.73$  2.72$
|572>   Q  0.6645  10.99$  16.11$  1.25$
|573>   Q  -1.3290  10.73$  16.24$  2.03$
|574>   Q  0.6645  19.36$  14.27$  4.82$
|575>   Q  0.6645  17.88$  13.99$  5.3$
|576>   Q  -1.3290  18.52$  14.31$  4.82$
|577>   Q  0.6645  5.98$  19.58$  15.5$
|578>   Q  0.6645  7.31$  18.98$  16.05$
|579>   Q  -1.3290  6.51$  18.95$  15.71$
|580>   Q  0.6645  18.36$  8.02$  18.11$
|581>   Q  0.6645  19.71$  7.86$  18.79$
|582>   Q  -1.3290  18.88$  7.83$  18.76$
|583>   Q  0.6645  13.39$  12.74$  -0.54$
|584>   Q  0.6645  12.22$  12.59$  0.49$
|585>   Q  -1.3290  13.04$  12.55$  0.22$
|586>   Q  0.6645  8.54$  19.41$  4.05$
|587>   Q  0.6645  8.31$  18.59$  5.39$
|588>   Q  -1.3290  8.29$  18.74$  4.52$
|589>   Q  0.6645  8.42$  20.74$  17.74$
|590>   Q  0.6645  6.9$  20.32$  17.36$
|591>   Q  -1.3290  7.73$  20.24$  17.57$
|592>   Q  0.6645  10.9$  13.73$  4.37$
|593>   Q  0.6645  9.53$  14.02$  3.8$
|594>   Q  -1.3290  10.26$  14.19$  4.17$
|595>   Q  0.6645  12.21$  3.76$  9.16$
|596>   Q  0.6645  12.55$  5.29$  9.27$
|597>   Q  -1.3290  12.4$  4.55$  8.86$
|598>   Q  0.6645  12.9$  1.99$  10.62$
|599>   Q  0.6645  11.76$  1.55$  9.79$
|600>   Q  -1.3290  12.17$  2.1$  10.29$
|601>   Q  0.6645  1.96$  13.77$  19.84$
|602>   Q  0.6645  2.18$  13.1$  18.47$
|603>   Q  -1.3290  1.94$  13.16$  19.31$
|604>   Q  0.6645  12.5$  9.16$  20.56$
|605>   Q  0.6645  11.93$  7.69$  20.5$
|606>   Q  -1.3290  11.95$  8.54$  20.71$
|607>   Q  0.6645  11.94$  10.66$  17.14$
|608>   Q  0.6645  10.9$  11.93$  17.05$
|609>   Q  -1.3290  11.23$  11.12$  16.88$
|610>   Q  0.6645  7.84$  12.42$  2.94$
|611>   Q  0.6645  9.04$  11.83$  3.72$
|612>   Q  -1.3290  8.32$  12.3$  3.64$
|613>   Q  0.6645  14.35$  15.05$  18.72$
|614>   Q  0.6645  14.72$  15.79$  17.43$
|615>   Q  -1.3290  14.46$  15.75$  18.23$
|616>   Q  0.6645  15.9$  12.14$  5.9$
|617>   Q  0.6645  14.93$  13.03$  6.79$
|618>   Q  -1.3290  15.47$  12.4$  6.6$
|619>   Q  0.6645  7.39$  6.88$  14.32$
|620>   Q  0.6645  7.11$  8.13$  15.06$
|621>   Q  -1.3290  7.6$  7.61$  14.61$
|622>   Q  0.6645  5.33$  7.43$  7.55$
|623>   Q  0.6645  5.92$  6.35$  6.56$
|624>   Q  -1.3290  5.54$  7.09$  6.78$
|625>   Q  0.6645  9.6$  5.46$  10.82$
|626>   Q  0.6645  9.18$  6.24$  9.53$
|627>   Q  -1.3290  9.66$  6.07$  10.23$
|628>   Q  0.6645  15.56$  16.16$  12.79$
|629>   Q  0.6645  14.08$  16.53$  12.72$
|630>   Q  -1.3290  14.76$  16.23$  13.07$
|631>   Q  0.6645  3.57$  10.8$  7.34$
|632>   Q  0.6645  2.61$  9.69$  6.91$
|633>   Q  -1.3290  2.83$  10.46$  7.11$
|634>   Q  0.6645  4.45$  3.68$  11.15$
|635>   Q  0.6645  4.51$  5.21$  11.45$
|636>   Q  -1.3290  4.73$  4.51$  11.06$
|637>   Q  0.6645  2.54$  12.35$  10.45$
|638>   Q  0.6645  2.5$  11.65$  9.06$
|639>   Q  -1.3290  2.67$  11.74$  9.88$
|640>   Q  0.6645  6.77$  3.87$  4.72$
|641>   Q  0.6645  7.74$  4.45$  3.58$
|642>   Q  -1.3290  7.5$  3.9$  4.21$
|643>   Q  0.6645  9.96$  7.45$  13.85$
|644>   Q  0.6645  9.8$  6.76$  12.51$
|645>   Q  -1.3290  10.17$  6.89$  13.23$
|646>   Q  0.6645  9.08$  18.76$  8.62$
|647>   Q  0.6645  9.58$  17.38$  9.21$
|648>   Q  -1.3290  9.49$  18.22$  9.16$
|649>   Q  0.6645  13.88$  1.14$  13.11$
|650>   Q  0.6645  14.18$  0.46$  11.85$
|651>   Q  -1.3290  13.69$  0.68$  12.44$
|652>   Q  0.6645  21.65$  8.03$  12.73$
|653>   Q  0.6645  21.27$  9.45$  12.52$
|654>   Q  -1.3290  21.53$  8.81$  12.98$
|655>   Q  0.6645  9.46$  14.68$  18.6$
|656>   Q  0.6645  8.44$  15.22$  19.68$
|657>   Q  -1.3290  9.01$  15.28$  19.04$
|658>   Q  0.6645  8.03$  15.35$  15.72$
|659>   Q  0.6645  7.04$  14.66$  16.72$
|660>   Q  -1.3290  7.74$  14.72$  16.21$
|661>   Q  0.6645  9.63$  13.95$  16.81$
|662>   Q  0.6645  11.2$  14.26$  17.41$
|663>   Q  -1.3290  10.37$  13.88$  17.33$
|664>   Q  0.6645  19.23$  4.72$  14.24$
|665>   Q  0.6645  19.84$  5.13$  12.82$
|666>   Q  -1.3290  19.69$  4.62$  13.53$
|667>   Q  0.6645  8.26$  6.81$  16.44$
|668>   Q  0.6645  8.44$  7.02$  17.89$
|669>   Q  -1.3290  8.34$  6.56$  17.21$
|670>   Q  0.6645  2.7$  8.49$  8.69$
|671>   Q  0.6645  3.42$  7.8$  7.51$
|672>   Q  -1.3290  3.26$  7.99$  8.32$
|673>   Q  0.6645  4.26$  14.08$  17.47$
|674>   Q  0.6645  3.31$  13.38$  16.48$
|675>   Q  -1.3290  3.51$  13.86$  17.16$
|676>   Q  0.6645  13.15$  3.01$  1.95$
|677>   Q  0.6645  13.49$  4.04$  3.13$
|678>   Q  -1.3290  13.62$  3.35$  2.61$
|679>   Q  0.6645  9.19$  3.49$  17.87$
|680>   Q  0.6645  8.52$  4.66$  17$
|681>   Q  -1.3290  8.7$  3.83$  17.24$
|682>   Q  0.6645  19.03$  4.41$  8.71$
|683>   Q  0.6645  17.62$  5.24$  8.61$
|684>   Q  -1.3290  18.33$  4.82$  8.33$
|685> *
|686> 
|687>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      9.190000   11.790000   11.560000
  H      8.760000   10.820000   11.780000
  H      8.510000   12.450000   11.040000
  C     10.470000   11.530000   10.700000
  H     10.330000   12.050000    9.680000
  H     11.240000   11.940000   11.300000
  C     10.840000   10.050000   10.400000
  H     10.030000    9.510000    9.940000
  H     10.980000    9.560000   11.390000
  C     12.160000    9.960000    9.520000
  H     12.310000   10.860000    8.860000
  H     11.980000    9.150000    8.780000
  O     13.320000    9.760000   10.340000
  H     13.340000    8.890000   10.780000
  O      9.560000   12.520000   12.800000
  H      8.760000   12.960000   13.070000
  O     10.660000   15.800000   13.640000
  H      9.960000   15.580000   13.030000
  H     11.340000   15.120000   13.720000
  O     13.850000   12.100000   11.680000
  H     14.060000   12.690000   10.990000
  H     13.650000   11.220000   11.240000
  O      6.860000   14.210000   12.490000
  H      6.230000   13.490000   12.460000
  H      6.480000   14.830000   13.120000
  O     12.020000   13.300000   13.540000
  H     12.630000   13.360000   12.800000
  H     11.140000   13.060000   13.150000
  O      9.590000    7.390000    6.880000
  H      9.100000    7.820000    6.120000
  H     10.190000    8.110000    7.130000
  O      5.840000   16.160000   10.720000
  H      6.070000   15.240000   10.900000
  H      6.020000   16.560000   11.550000
  O     12.920000    6.790000   10.330000
  H     11.990000    6.930000   10.180000
  H     13.040000    6.370000   11.200000
  O     12.900000   16.770000   11.490000
  H     12.080000   16.320000   11.790000
  H     12.550000   17.720000   11.490000
  O     15.910000    9.490000   12.360000
  H     15.890000   10.410000   12.230000
  H     15.220000    9.360000   13.030000
  O     11.150000    5.530000    5.300000
  H     10.750000    4.700000    4.930000
  H     10.550000    6.030000    5.810000
  O     12.810000   14.780000   16.070000
  H     13.530000   14.400000   16.500000
  H     12.490000   14.180000   15.380000
  O     12.480000    7.500000    7.210000
  H     13.330000    7.520000    7.600000
  H     12.240000    6.610000    6.940000
  O      9.410000   13.770000    7.110000
  H      9.800000   14.190000    7.870000
  H     10.060000   13.320000    6.560000
  O      6.840000   13.670000    9.480000
  H      6.390000   12.930000    9.840000
  H      6.430000   13.870000    8.620000
  O      7.580000    8.840000    5.300000
  H      7.660000    9.760000    5.610000
  H      6.940000    8.400000    5.840000
  O      6.420000    9.200000   12.680000
  H      7.070000    8.760000   13.230000
  H      6.680000    8.930000   11.790000
  O     14.990000   11.850000   14.180000
  H     14.730000   12.500000   14.920000
  H     14.440000   11.880000   13.430000
  O      8.980000   15.910000   11.350000
  H      8.370000   15.160000   11.180000
  H      8.530000   16.710000   11.140000
  O     15.520000    9.640000    8.400000
  H     14.890000    9.600000    9.090000
  H     15.360000   10.420000    7.820000
  O      6.030000   12.280000   15.000000
  H      6.540000   13.070000   14.850000
  H      5.130000   12.640000   15.090000
  O      9.870000    7.960000    3.740000
  H      9.380000    8.710000    4.030000
  H     10.770000    8.100000    3.980000
  O      9.390000   17.300000   15.860000
  H      9.860000   16.730000   15.170000
  H      9.570000   17.100000   16.780000
  O      5.370000   11.900000   11.330000
  H      4.470000   11.690000   11.120000
  H      5.770000   11.060000   11.500000
  O     12.140000   10.290000   14.150000
  H     12.050000   11.160000   13.670000
  H     11.690000   10.390000   15.040000
  O      5.540000   16.880000   13.890000
  H      4.690000   16.840000   14.370000
  H      6.070000   17.520000   14.320000
  Q     19.150000   13.550000   12.610000
  Q     20.290000   14.310000   12.010000
  Q     19.850000   13.630000   12.180000
  Q      4.590000    5.160000    4.420000
  Q      4.200000    5.500000    5.810000
  Q      4.600000    5.050000    5.280000
  Q      8.810000    6.480000    3.010000
  Q      8.980000    5.360000    1.890000
  Q      8.570000    5.880000    2.470000
  Q      6.030000   11.070000    7.110000
  Q      5.590000   10.020000    8.290000
  Q      5.490000   10.580000    7.600000
  Q      0.610000    8.240000    9.670000
  Q      0.580000    9.740000   10.030000
  Q      0.870000    9.030000    9.670000
  Q     10.330000    5.270000   14.650000
  Q      9.900000    4.480000   15.940000
  Q     10.410000    4.950000   15.440000
  Q      7.680000    0.870000    9.880000
  Q      7.330000   -0.500000    9.110000
  Q      7.830000    0.130000    9.470000
  Q     11.450000   18.920000   16.900000
  Q     11.150000   20.310000   17.370000
  Q     11.250000   19.740000   16.770000
  Q     15.970000   19.390000    6.120000
  Q     14.890000   19.310000    7.210000
  Q     15.190000   19.380000    6.390000
  Q     13.770000   10.630000    0.910000
  Q     13.300000    9.540000    1.820000
  Q     13.690000    9.830000    1.140000
  Q     18.130000   13.730000   14.780000
  Q     16.780000   13.370000   14.060000
  Q     17.580000   13.610000   14.100000
  Q     16.230000    9.860000   19.760000
  Q     15.560000    9.940000   18.420000
  Q     15.890000   10.260000   19.100000
  Q     10.080000    1.870000    4.880000
  Q      9.160000    3.040000    4.710000
  Q      9.880000    2.690000    4.880000
  Q     11.170000   19.250000   20.640000
  Q     10.320000   18.050000   20.210000
  Q     11.040000   18.430000   20.440000
  Q     14.610000    2.140000    9.650000
  Q     16.010000    2.090000   10.400000
  Q     15.170000    2.290000   10.280000
  Q      6.280000    7.700000    9.700000
  Q      4.930000    8.360000    9.470000
  Q      5.740000    8.340000    9.640000
  Q     14.010000   18.450000    8.770000
  Q     14.660000   19.520000    9.690000
  Q     14.610000   18.970000    9.050000
  Q      2.110000   16.110000   10.890000
  Q      0.770000   15.310000   10.440000
  Q      1.470000   15.490000   10.910000
  Q      7.300000   11.700000   20.590000
  Q      8.420000   11.520000   19.690000
  Q      8.100000   11.820000   20.360000
  Q     16.790000   16.720000   10.550000
  Q     16.010000   17.480000    9.610000
  Q     16.490000   16.850000    9.820000
  Q     10.240000   10.000000   17.930000
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  Q     11.940000   10.660000   17.140000
  Q     10.900000   11.930000   17.050000
  Q     11.230000   11.120000   16.880000
  Q      7.840000   12.420000    2.940000
  Q      9.040000   11.830000    3.720000
  Q      8.320000   12.300000    3.640000
  Q     14.350000   15.050000   18.720000
  Q     14.720000   15.790000   17.430000
  Q     14.460000   15.750000   18.230000
  Q     15.900000   12.140000    5.900000
  Q     14.930000   13.030000    6.790000
  Q     15.470000   12.400000    6.600000
  Q      7.390000    6.880000   14.320000
  Q      7.110000    8.130000   15.060000
  Q      7.600000    7.610000   14.610000
  Q      5.330000    7.430000    7.550000
  Q      5.920000    6.350000    6.560000
  Q      5.540000    7.090000    6.780000
  Q      9.600000    5.460000   10.820000
  Q      9.180000    6.240000    9.530000
  Q      9.660000    6.070000   10.230000
  Q     15.560000   16.160000   12.790000
  Q     14.080000   16.530000   12.720000
  Q     14.760000   16.230000   13.070000
  Q      3.570000   10.800000    7.340000
  Q      2.610000    9.690000    6.910000
  Q      2.830000   10.460000    7.110000
  Q      4.450000    3.680000   11.150000
  Q      4.510000    5.210000   11.450000
  Q      4.730000    4.510000   11.060000
  Q      2.540000   12.350000   10.450000
  Q      2.500000   11.650000    9.060000
  Q      2.670000   11.740000    9.880000
  Q      6.770000    3.870000    4.720000
  Q      7.740000    4.450000    3.580000
  Q      7.500000    3.900000    4.210000
  Q      9.960000    7.450000   13.850000
  Q      9.800000    6.760000   12.510000
  Q     10.170000    6.890000   13.230000
  Q      9.080000   18.760000    8.620000
  Q      9.580000   17.380000    9.210000
  Q      9.490000   18.220000    9.160000
  Q     13.880000    1.140000   13.110000
  Q     14.180000    0.460000   11.850000
  Q     13.690000    0.680000   12.440000
  Q     21.650000    8.030000   12.730000
  Q     21.270000    9.450000   12.520000
  Q     21.530000    8.810000   12.980000
  Q      9.460000   14.680000   18.600000
  Q      8.440000   15.220000   19.680000
  Q      9.010000   15.280000   19.040000
  Q      8.030000   15.350000   15.720000
  Q      7.040000   14.660000   16.720000
  Q      7.740000   14.720000   16.210000
  Q      9.630000   13.950000   16.810000
  Q     11.200000   14.260000   17.410000
  Q     10.370000   13.880000   17.330000
  Q     19.230000    4.720000   14.240000
  Q     19.840000    5.130000   12.820000
  Q     19.690000    4.620000   13.530000
  Q      8.260000    6.810000   16.440000
  Q      8.440000    7.020000   17.890000
  Q      8.340000    6.560000   17.210000
  Q      2.700000    8.490000    8.690000
  Q      3.420000    7.800000    7.510000
  Q      3.260000    7.990000    8.320000
  Q      4.260000   14.080000   17.470000
  Q      3.310000   13.380000   16.480000
  Q      3.510000   13.860000   17.160000
  Q     13.150000    3.010000    1.950000
  Q     13.490000    4.040000    3.130000
  Q     13.620000    3.350000    2.610000
  Q      9.190000    3.490000   17.870000
  Q      8.520000    4.660000   17.000000
  Q      8.700000    3.830000   17.240000
  Q     19.030000    4.410000    8.710000
  Q     17.620000    5.240000    8.610000
  Q     18.330000    4.820000    8.330000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   17.366583   22.279871   21.845234
   1 H     1.0000    0     1.008   16.554001   20.446837   22.260974
   2 H     1.0000    0     1.008   16.081569   23.527090   20.862577
   3 C     6.0000    0    12.011   19.785433   21.788542   20.220070
   4 H     1.0000    0     1.008   19.520871   22.771200   18.292549
   5 H     1.0000    0     1.008   21.240522   22.563330   21.353905
   6 C     6.0000    0    12.011   20.484631   18.991748   19.653152
   7 H     1.0000    0     1.008   18.953953   17.971296   18.783878
   8 H     1.0000    0     1.008   20.749193   18.065782   21.523981
   9 C     6.0000    0    12.011   22.979070   18.821672   17.990193
  10 H     1.0000    0     1.008   23.262529   20.522426   16.742974
  11 H     1.0000    0     1.008   22.638919   17.290994   16.591795
  12 O     8.0000    0    15.999   25.171152   18.443727   19.539768
  13 H     1.0000    0     1.008   25.208947   16.799665   20.371248
  14 O     8.0000    0    15.999   18.065782   23.659371   24.188495
  15 H     1.0000    0     1.008   16.554001   24.490851   24.698721
  16 O     8.0000    0    15.999   20.144481   29.857673   25.775864
  17 H     1.0000    0     1.008   18.821672   29.441933   24.623132
  18 H     1.0000    0     1.008   21.429494   28.572659   25.927043
  19 O     8.0000    0    15.999   26.172707   22.865686   22.072001
  20 H     1.0000    0     1.008   26.569549   23.980625   20.768090
  21 H     1.0000    0     1.008   25.794762   21.202727   21.240522
  22 O     8.0000    0    15.999   12.963521   26.853008   23.602679
  23 H     1.0000    0     1.008   11.772994   25.492406   23.545988
  24 H     1.0000    0     1.008   12.245425   28.024639   24.793207
  25 O     8.0000    0    15.999   22.714508   25.133358   25.586892
  26 H     1.0000    0     1.008   23.867241   25.246741   24.188495
  27 H     1.0000    0     1.008   21.051549   24.679823   24.849899
  28 O     8.0000    0    15.999   18.122474   13.965076   13.001316
  29 H     1.0000    0     1.008   17.196508   14.777658   11.565124
  30 H     1.0000    0     1.008   19.256309   15.325679   13.473747
  31 O     8.0000    0    15.999   11.036001   30.537974   20.257864
  32 H     1.0000    0     1.008   11.470638   28.799426   20.598015
  33 H     1.0000    0     1.008   11.376151   31.293865   21.826337
  34 O     8.0000    0    15.999   24.415262   12.831240   19.520871
  35 H     1.0000    0     1.008   22.657816   13.095802   19.237412
  36 H     1.0000    0     1.008   24.642029   12.037555   21.164933
  37 O     8.0000    0    15.999   24.377467   31.690707   21.712953
  38 H     1.0000    0     1.008   22.827892   30.840331   22.279871
  39 H     1.0000    0     1.008   23.716063   33.485947   21.712953
  40 O     8.0000    0    15.999   30.065543   17.933501   23.357015
  41 H     1.0000    0     1.008   30.027748   19.672049   23.111351
  42 H     1.0000    0     1.008   28.761632   17.687837   24.623132
  43 O     8.0000    0    15.999   21.070446   10.450186   10.015549
  44 H     1.0000    0     1.008   20.314556    8.881713    9.316350
  45 H     1.0000    0     1.008   19.936611   11.395049   10.979309
  46 O     8.0000    0    15.999   24.207392   27.930152   30.367899
  47 H     1.0000    0     1.008   25.567995   27.212056   31.180481
  48 H     1.0000    0     1.008   23.602679   26.796317   29.063988
  49 O     8.0000    0    15.999   23.583782   14.172946   13.624925
  50 H     1.0000    0     1.008   25.190049   14.210741   14.361919
  51 H     1.0000    0     1.008   23.130248   12.491090   13.114699
  52 O     8.0000    0    15.999   17.782323   26.021529   13.435953
  53 H     1.0000    0     1.008   18.519316   26.815214   14.872145
  54 H     1.0000    0     1.008   19.010645   25.171152   12.396603
  55 O     8.0000    0    15.999   12.925727   25.832556   17.914604
  56 H     1.0000    0     1.008   12.075350   24.434159   18.594905
  57 H     1.0000    0     1.008   12.150939   26.210501   16.289439
  58 O     8.0000    0    15.999   14.324124   16.705179   10.015549
  59 H     1.0000    0     1.008   14.475302   18.443727   10.601364
  60 H     1.0000    0     1.008   13.114699   15.873700   11.036001
  61 O     8.0000    0    15.999   12.132042   17.385480   23.961727
  62 H     1.0000    0     1.008   13.360364   16.554001   25.001077
  63 H     1.0000    0     1.008   12.623371   16.875254   22.279871
  64 O     8.0000    0    15.999   28.326995   22.393255   26.796317
  65 H     1.0000    0     1.008   27.835666   23.621577   28.194714
  66 H     1.0000    0     1.008   27.287645   22.449946   25.379022
  67 O     8.0000    0    15.999   16.969741   30.065543   21.448392
  68 H     1.0000    0     1.008   15.817008   28.648248   21.127138
  69 H     1.0000    0     1.008   16.119364   31.577324   21.051549
  70 O     8.0000    0    15.999   29.328550   18.216960   15.873700
  71 H     1.0000    0     1.008   28.138022   18.141371   17.177611
  72 H     1.0000    0     1.008   29.026193   19.690946   14.777658
  73 O     8.0000    0    15.999   11.395049   23.205837   28.345892
  74 H     1.0000    0     1.008   12.358809   24.698721   28.062433
  75 H     1.0000    0     1.008    9.694295   23.886138   28.515967
  76 O     8.0000    0    15.999   18.651597   15.042220    7.067576
  77 H     1.0000    0     1.008   17.725631   16.459515    7.615596
  78 H     1.0000    0     1.008   20.352350   15.306782    7.521110
  79 O     8.0000    0    15.999   17.744528   32.692262   29.971056
  80 H     1.0000    0     1.008   18.632700   31.615118   28.667145
  81 H     1.0000    0     1.008   18.084679   32.314317   31.709605
  82 O     8.0000    0    15.999   10.147829   22.487741   21.410597
  83 H     1.0000    0     1.008    8.447076   22.090899   21.013755
  84 H     1.0000    0     1.008   10.903720   20.900371   21.731851
  85 O     8.0000    0    15.999   22.941275   19.445282   26.739625
  86 H     1.0000    0     1.008   22.771200   21.089344   25.832556
  87 H     1.0000    0     1.008   22.090899   19.634255   28.421481
  88 O     8.0000    0    15.999   10.469083   31.898577   26.248296
  89 H     1.0000    0     1.008    8.862816   31.822988   27.155365
  90 H     1.0000    0     1.008   11.470638   33.108002   27.060878
  91 Q     0.6645    0     0.000   36.188255   25.605789   23.829447
  92 Q     0.6645    0     0.000   38.342543   27.041981   22.695611
  93 Q    -1.3290    0     0.000   37.511064   25.756967   23.016864
  94 Q     0.6645    0     0.000    8.673843    9.750987    8.352590
  95 Q     0.6645    0     0.000    7.936850   10.393494   10.979309
  96 Q    -1.3290    0     0.000    8.692740    9.543117    9.977754
  97 Q     0.6645    0     0.000   16.648487   12.245425    5.688076
  98 Q     0.6645    0     0.000   16.969741   10.128932    3.571582
  99 Q    -1.3290    0     0.000   16.194953   11.111590    4.667624
 100 Q     0.6645    0     0.000   11.395049   20.919268   13.435953
 101 Q     0.6645    0     0.000   10.563569   18.935056   15.665830
 102 Q    -1.3290    0     0.000   10.374596   19.993302   14.361919
 103 Q     0.6645    0     0.000    1.152733   15.571343   18.273652
 104 Q     0.6645    0     0.000    1.096041   18.405933   18.953953
 105 Q    -1.3290    0     0.000    1.644062   17.064227   18.273652
 106 Q     0.6645    0     0.000   19.520871    9.958857   27.684488
 107 Q     0.6645    0     0.000   18.708289    8.465973   30.122235
 108 Q    -1.3290    0     0.000   19.672049    9.354144   29.177372
 109 Q     0.6645    0     0.000   14.513097    1.644062   18.670494
 110 Q     0.6645    0     0.000   13.851693   -0.944863   17.215405
 111 Q    -1.3290    0     0.000   14.796556    0.245664   17.895706
 112 Q     0.6645    0     0.000   21.637364   35.753618   31.936372
 113 Q     0.6645    0     0.000   21.070446   38.380338   32.824543
 114 Q    -1.3290    0     0.000   21.259419   37.303194   31.690707
 115 Q     0.6645    0     0.000   30.178926   36.641790   11.565124
 116 Q     0.6645    0     0.000   28.138022   36.490612   13.624925
 117 Q    -1.3290    0     0.000   28.704940   36.622892   12.075350
 118 Q     0.6645    0     0.000   26.021529   20.087789    1.719651
 119 Q     0.6645    0     0.000   25.133358   18.027987    3.439302
 120 Q    -1.3290    0     0.000   25.870351   18.576008    2.154288
 121 Q     0.6645    0     0.000   34.260735   25.945940   27.930152
 122 Q     0.6645    0     0.000   31.709605   25.265638   26.569549
 123 Q    -1.3290    0     0.000   33.221385   25.719173   26.645138
 124 Q     0.6645    0     0.000   30.670255   18.632700   37.340988
 125 Q     0.6645    0     0.000   29.404139   18.783878   34.808755
 126 Q    -1.3290    0     0.000   30.027748   19.388590   36.093769
 127 Q     0.6645    0     0.000   19.048439    3.533788    9.221864
 128 Q     0.6645    0     0.000   17.309891    5.744767    8.900610
 129 Q    -1.3290    0     0.000   18.670494    5.083363    9.221864
 130 Q     0.6645    0     0.000   21.108241   36.377228   39.003947
 131 Q     0.6645    0     0.000   19.501974   34.109557   38.191365
 132 Q    -1.3290    0     0.000   20.862577   34.827653   38.626002
 133 Q     0.6645    0     0.000   27.608899    4.044014   18.235857
 134 Q     0.6645    0     0.000   30.254515    3.949528   19.653152
 135 Q    -1.3290    0     0.000   28.667145    4.327473   19.426385
 136 Q     0.6645    0     0.000   11.867480   14.550891   18.330343
 137 Q     0.6645    0     0.000    9.316350   15.798110   17.895706
 138 Q    -1.3290    0     0.000   10.847028   15.760316   18.216960
 139 Q     0.6645    0     0.000   26.475063   34.865447   16.572898
 140 Q     0.6645    0     0.000   27.703385   36.887454   18.311446
 141 Q    -1.3290    0     0.000   27.608899   35.848105   17.102022
 142 Q     0.6645    0     0.000    3.987322   30.443488   20.579118
 143 Q     0.6645    0     0.000    1.455089   28.931707   19.728741
 144 Q    -1.3290    0     0.000    2.777897   29.271858   20.616912
 145 Q     0.6645    0     0.000   13.795001   22.109796   38.909461
 146 Q     0.6645    0     0.000   15.911494   21.769645   37.208708
 147 Q    -1.3290    0     0.000   15.306782   22.336563   38.474824
 148 Q     0.6645    0     0.000   31.728502   31.596221   19.936611
 149 Q     0.6645    0     0.000   30.254515   33.032413   18.160268
 150 Q    -1.3290    0     0.000   31.161584   31.841885   18.557111
 151 Q     0.6645    0     0.000   19.350796   18.897261   33.882790
 152 Q     0.6645    0     0.000   20.220070   17.007535   35.848105
 153 Q    -1.3290    0     0.000   19.331898   17.479967   34.619783
 154 Q     0.6645    0     0.000   29.649803    9.070685   33.674920
 155 Q     0.6645    0     0.000   28.742734   10.998206   35.394570
 156 Q    -1.3290    0     0.000   28.761632    9.599809   34.808755
 157 Q     0.6645    0     0.000    5.423514   21.637364   28.364789
 158 Q     0.6645    0     0.000    6.254994   23.621577   26.493960
 159 Q    -1.3290    0     0.000    5.914843   23.035762   27.967947
 160 Q     0.6645    0     0.000   22.733405   34.449707    9.883268
 161 Q     0.6645    0     0.000   25.492406   35.130009    9.486425
 162 Q    -1.3290    0     0.000   23.886138   35.130009    9.165172
 163 Q     0.6645    0     0.000   14.607583   39.703146   28.005741
 164 Q     0.6645    0     0.000   12.982419   41.857434   26.588447
 165 Q    -1.3290    0     0.000   13.946179   41.139338   27.741180
 166 Q     0.6645    0     0.000   29.555317    2.607822   14.191843
 167 Q     0.6645    0     0.000   29.630906    2.777897   11.413946
 168 Q    -1.3290    0     0.000   29.838776    3.288123   12.850138
 169 Q     0.6645    0     0.000   31.671810   19.010645   30.613563
 170 Q     0.6645    0     0.000   29.782084   20.012200   28.856118
 171 Q    -1.3290    0     0.000   30.178926   19.350796   30.216721
 172 Q     0.6645    0     0.000   35.167803    6.519555   12.547782
 173 Q     0.6645    0     0.000   34.241838    3.949528   11.527329
 174 Q    -1.3290    0     0.000   35.337879    5.121158   11.848583
 175 Q     0.6645    0     0.000   31.785194   17.158713   14.021768
 176 Q     0.6645    0     0.000   33.126899   17.744528   11.565124
 177 Q    -1.3290    0     0.000   32.635570   16.818563   12.755651
 178 Q     0.6645    0     0.000   11.206076   19.558665   29.441933
 179 Q     0.6645    0     0.000   10.412391   17.914604   31.558426
 180 Q    -1.3290    0     0.000   10.941514   18.216960   30.065543
 181 Q     0.6645    0     0.000   33.259180   19.596460    7.804569
 182 Q     0.6645    0     0.000   34.525296   21.486186    9.750987
 183 Q    -1.3290    0     0.000   33.448153   20.409042    9.221864
 184 Q     0.6645    0     0.000   24.906590   15.061117   32.200933
 185 Q     0.6645    0     0.000   24.528645   13.435953   34.600886
 186 Q    -1.3290    0     0.000   25.246741   14.550891   33.656022
 187 Q     0.6645    0     0.000   16.138261   35.337879   24.018419
 188 Q     0.6645    0     0.000   16.610693   35.489057   21.032652
 189 Q    -1.3290    0     0.000   15.779213   35.281187   22.393255
 190 Q     0.6645    0     0.000   27.401029   -0.113384   17.971296
 191 Q     0.6645    0     0.000   26.607344    0.000000   15.042220
 192 Q    -1.3290    0     0.000   27.457721    0.359048   16.440617
 193 Q     0.6645    0     0.000    3.080254   24.188495   24.547542
 194 Q     0.6645    0     0.000    3.722760   26.475063   22.752303
 195 Q    -1.3290    0     0.000    4.006219   25.057769   23.545988
 196 Q     0.6645    0     0.000    7.332137   12.169836   25.265638
 197 Q     0.6645    0     0.000    8.106925   14.040665   23.262529
 198 Q    -1.3290    0     0.000    8.088028   12.661165   23.942830
 199 Q     0.6645    0     0.000    8.768329    3.552685   12.604473
 200 Q     0.6645    0     0.000    9.599809    5.839254   11.470638
 201 Q    -1.3290    0     0.000    9.845473    4.384165   11.924172
 202 Q     0.6645    0     0.000   18.840570   17.763426    3.136945
 203 Q     0.6645    0     0.000   19.558665   16.724076    0.453534
 204 Q    -1.3290    0     0.000   18.632700   16.950843    1.776343
 205 Q     0.6645    0     0.000   30.197824   14.059562   11.640713
 206 Q     0.6645    0     0.000   28.893913   11.281665   12.321014
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 227 Q     0.6645    0     0.000   25.454611   26.758522   14.664275
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 229 Q     0.6645    0     0.000   25.775864   29.441933   18.500419
 230 Q     0.6645    0     0.000   28.534865   29.082885   18.027987
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 232 Q     0.6645    0     0.000   31.652913   28.799426   30.292310
 233 Q     0.6645    0     0.000   29.290755   29.593111   28.667145
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 235 Q     0.6645    0     0.000   16.705179   31.652913    4.119603
 236 Q     0.6645    0     0.000   14.872145   32.862337    6.103815
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 257 Q     0.6645    0     0.000   26.002632   19.690946   35.961488
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 265 Q     0.6645    0     0.000   39.703146   23.848344   25.360125
 266 Q     0.6645    0     0.000   40.818084   22.128693   27.646693
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 272 Q     0.6645    0     0.000   16.251645   29.139577   12.037555
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 274 Q     0.6645    0     0.000   21.467289   13.681617    2.966870
 275 Q     0.6645    0     0.000   23.527090   15.155604    1.266117
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 277 Q     0.6645    0     0.000   34.185146   25.114460   32.767851
 278 Q     0.6645    0     0.000   35.205598   27.684488   31.690707
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 280 Q     0.6645    0     0.000    7.558905   31.709605   18.783878
 281 Q     0.6645    0     0.000    5.366822   33.240283   17.272097
 282 Q    -1.3290    0     0.000    6.047124   32.314317   18.500419
 283 Q     0.6645    0     0.000   19.407487   25.303433    0.907069
 284 Q     0.6645    0     0.000   18.198063   22.808994    0.075589
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 286 Q     0.6645    0     0.000    4.478651    9.921062   27.457721
 287 Q     0.6645    0     0.000    4.592035   12.037555   29.196269
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 289 Q     0.6645    0     0.000   19.842124    3.269226   15.287884
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 293 Q     0.6645    0     0.000   10.563569   26.588447   12.075350
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 295 Q     0.6645    0     0.000   27.249851   24.566440   35.867002
 296 Q     0.6645    0     0.000   28.875015   25.813659   37.945701
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 298 Q     0.6645    0     0.000    4.025117   30.424591   28.950604
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 301 Q     0.6645    0     0.000   12.037555   32.408803   17.555556
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 308 Q     0.6645    0     0.000   35.130009   31.993063   22.922378
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 310 Q     0.6645    0     0.000   37.000838   13.209186    8.938405
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 325 Q     0.6645    0     0.000   19.048439   28.497070   38.833872
 326 Q     0.6645    0     0.000   21.694056   28.837221   39.722043
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 328 Q     0.6645    0     0.000   35.829207   25.756967   14.739864
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 332 Q     0.6645    0     0.000   12.056453   16.686282    4.044014
 333 Q    -1.3290    0     0.000   11.980864   15.892597    5.499103
 334 Q     0.6645    0     0.000   33.429255   32.541084   28.761632
 335 Q     0.6645    0     0.000   33.977276   30.311207   27.098673
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 338 Q     0.6645    0     0.000   37.605550    5.536898   19.313001
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 340 Q     0.6645    0     0.000   20.238967    4.705418   24.679823
 341 Q     0.6645    0     0.000   21.032652    6.084918   22.298768
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 343 Q     0.6645    0     0.000   28.478173    7.048678   13.681617
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 346 Q     0.6645    0     0.000   33.882790   17.083124    3.817247
 347 Q     0.6645    0     0.000   31.520632   15.722521    4.648726
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 349 Q     0.6645    0     0.000   29.706495   29.914365    3.666069
 350 Q     0.6645    0     0.000   29.101782   27.174262    4.384165
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 352 Q     0.6645    0     0.000   38.342543   12.113145   20.560220
 353 Q     0.6645    0     0.000   35.715824   12.698960   21.505083
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 362 Q     0.6645    0     0.000   14.286330   26.248296   39.362995
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 365 Q     0.6645    0     0.000   35.640235   11.640713   13.606028
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 368 Q     0.6645    0     0.000    3.628274   16.327234   28.818324
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 380 Q     0.6645    0     0.000    9.070685   30.802536   10.544672
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 383 Q     0.6645    0     0.000   31.671810   11.376151    8.598254
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 385 Q     0.6645    0     0.000   38.985050   22.317666   21.656261
 386 Q     0.6645    0     0.000   38.077982   20.427940   19.766535
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 389 Q     0.6645    0     0.000   22.922378    7.974644   30.292310
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 392 Q     0.6645    0     0.000   27.401029   17.290994   29.271858
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 395 Q     0.6645    0     0.000    8.277000   15.817008   34.865447
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 398 Q     0.6645    0     0.000    6.519555    9.108480   18.405933
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 401 Q     0.6645    0     0.000    8.843918   32.900132   14.116254
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 404 Q     0.6645    0     0.000   24.037316   31.898577   33.561536
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 407 Q     0.6645    0     0.000    7.464418   17.536659   27.268748
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 422 Q     0.6645    0     0.000   26.928597   10.563569   27.476618
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 425 Q     0.6645    0     0.000    2.815692   30.991509   34.884344
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 428 Q     0.6645    0     0.000   27.911255    5.442411   26.418371
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 431 Q     0.6645    0     0.000   36.282742   16.251645   25.643584
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 433 Q     0.6645    0     0.000   29.404139   22.620022   32.427700
 434 Q     0.6645    0     0.000   29.668700   25.700275   31.879680
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 436 Q     0.6645    0     0.000   39.740941   28.383687   15.609138
 437 Q     0.6645    0     0.000   42.764502   28.629351   15.306782
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 439 Q     0.6645    0     0.000   20.352350    1.681856   28.629351
 440 Q     0.6645    0     0.000   21.164933    3.892836   30.462385
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 442 Q     0.6645    0     0.000    8.730535   23.602679    8.900610
 443 Q     0.6645    0     0.000   11.338357   24.490851    7.634494
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 445 Q     0.6645    0     0.000   15.873700   32.767851   36.207153
 446 Q     0.6645    0     0.000   15.646932   35.640235   35.999283
 447 Q    -1.3290    0     0.000   16.005980   34.279632   36.736276
 448 Q     0.6645    0     0.000   34.770961    3.477096   23.678268
 449 Q     0.6645    0     0.000   32.087550    4.610932   23.923933
 450 Q    -1.3290    0     0.000   33.259180    3.514891   24.131803
 451 Q     0.6645    0     0.000   39.344098   13.889487   16.705179
 452 Q     0.6645    0     0.000   41.139338   11.451740   17.045330
 453 Q    -1.3290    0     0.000   40.081091   12.623371   17.498864
 454 Q     0.6645    0     0.000    4.365267   15.042220    9.505322
 455 Q     0.6645    0     0.000    3.193637   13.511542   11.621816
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 457 Q     0.6645    0     0.000   11.508432   10.620261   25.379022
 458 Q     0.6645    0     0.000   11.999761    8.692740   27.363234
 459 Q    -1.3290    0     0.000   12.434398    9.826576   26.380577
 460 Q     0.6645    0     0.000   35.073317   13.076905   28.251406
 461 Q     0.6645    0     0.000   34.336324   11.130487   30.500180
 462 Q    -1.3290    0     0.000   35.148906   11.735199   29.215166
 463 Q     0.6645    0     0.000   34.336324   33.391461   10.752542
 464 Q     0.6645    0     0.000   33.712714   30.953714    9.146274
 465 Q    -1.3290    0     0.000   33.334769   32.314317    9.939959
 466 Q     0.6645    0     0.000   35.148906   17.253200   18.349241
 467 Q     0.6645    0     0.000   36.963043   18.198063   16.270542
 468 Q    -1.3290    0     0.000   36.074872   18.311446   17.612248
 469 Q     0.6645    0     0.000   12.774549    5.536898   18.632700
 470 Q     0.6645    0     0.000   13.965076    6.084918   21.240522
 471 Q    -1.3290    0     0.000   13.435953    5.083363   20.031097
 472 Q     0.6645    0     0.000   31.898577    6.878603   30.008851
 473 Q     0.6645    0     0.000   30.273413    9.316350   29.989954
 474 Q    -1.3290    0     0.000   31.350557    8.258103   30.632461
 475 Q     0.6645    0     0.000   19.596460   31.085995   11.602918
 476 Q     0.6645    0     0.000   21.807440   29.404139   10.979309
 477 Q    -1.3290    0     0.000   21.146035   30.821433   11.376151
 478 Q     0.6645    0     0.000   28.893913   36.603995   26.871906
 479 Q     0.6645    0     0.000   26.361680   37.246502   26.323885
 480 Q    -1.3290    0     0.000   27.760077   36.717379   25.945940
 481 Q     0.6645    0     0.000   12.132042   23.054659    1.889726
 482 Q     0.6645    0     0.000   12.113145   25.813659    3.099151
 483 Q    -1.3290    0     0.000   12.623371   24.282981    2.796795
 484 Q     0.6645    0     0.000   23.262529   22.582227    9.637603
 485 Q     0.6645    0     0.000   23.357015   24.774310   11.357254
 486 Q    -1.3290    0     0.000   22.638919   23.602679   10.620261
 487 Q     0.6645    0     0.000   25.454611   19.615357    7.294343
 488 Q     0.6645    0     0.000   26.134912   22.090899    5.801459
 489 Q    -1.3290    0     0.000   25.190049   21.089344    6.651836
 490 Q     0.6645    0     0.000   23.678268   15.363473    9.883268
 491 Q     0.6645    0     0.000   24.188495   15.061117    6.897500
 492 Q    -1.3290    0     0.000   23.716063   15.798110    8.277000
 493 Q     0.6645    0     0.000   29.612009   28.610454    8.692740
 494 Q     0.6645    0     0.000   30.575769   29.971056   10.884823
 495 Q    -1.3290    0     0.000   29.819878   28.799426   10.223418
 496 Q     0.6645    0     0.000   26.607344   11.791891    8.768329
 497 Q     0.6645    0     0.000   23.829447   10.865925    8.277000
 498 Q    -1.3290    0     0.000   25.360125   11.338357    7.842363
 499 Q     0.6645    0     0.000   13.398158   10.015549   17.234302
 500 Q     0.6645    0     0.000   11.432843   10.752542   19.237412
 501 Q    -1.3290    0     0.000   12.680062   10.998206   18.254754
 502 Q     0.6645    0     0.000   13.927282   37.284297   14.040665
 503 Q     0.6645    0     0.000   16.591795   38.210262   12.736754
 504 Q    -1.3290    0     0.000   15.495754   37.170913   13.398158
 505 Q     0.6645    0     0.000   23.205837   37.114221   19.993302
 506 Q     0.6645    0     0.000   22.960173   37.340988   22.884583
 507 Q    -1.3290    0     0.000   22.846789   36.603995   21.448392
 508 Q     0.6645    0     0.000   32.427700   13.322569   19.350796
 509 Q     0.6645    0     0.000   32.125344   15.552446   21.127138
 510 Q    -1.3290    0     0.000   32.956824   14.550891   20.238967
 511 Q     0.6645    0     0.000   30.443488    9.240761   19.539768
 512 Q     0.6645    0     0.000   29.234063   10.317905   17.253200
 513 Q    -1.3290    0     0.000   30.216721   10.317905   18.462624
 514 Q     0.6645    0     0.000   30.802536   23.470399    4.781007
 515 Q     0.6645    0     0.000   28.251406   23.489296    2.910178
 516 Q    -1.3290    0     0.000   29.139577   23.602679    4.308576
 517 Q     0.6645    0     0.000   41.271619   18.764981   14.588686
 518 Q     0.6645    0     0.000   39.929913   18.405933   12.037555
 519 Q    -1.3290    0     0.000   40.062194   18.632700   13.624925
 520 Q     0.6645    0     0.000   18.424830   38.115776   26.720728
 521 Q     0.6645    0     0.000   17.366583   35.904797   28.497070
 522 Q    -1.3290    0     0.000   17.328789   37.170913   27.476618
 523 Q     0.6645    0     0.000   10.110035   33.996173   31.841885
 524 Q     0.6645    0     0.000    7.445521   33.278077   32.692262
 525 Q    -1.3290    0     0.000    9.013994   33.580433   32.900132
 526 Q     0.6645    0     0.000   35.318981   24.169597    3.061356
 527 Q     0.6645    0     0.000   34.959933   24.471953    5.877048
 528 Q    -1.3290    0     0.000   34.544194   23.999522    4.403062
 529 Q     0.6645    0     0.000   29.574214    8.938405   24.736515
 530 Q     0.6645    0     0.000   28.289200    7.218754   22.941275
 531 Q    -1.3290    0     0.000   29.309652    7.596699   24.037316
 532 Q     0.6645    0     0.000   11.924172   28.289200   35.489057
 533 Q     0.6645    0     0.000   10.317905   30.405693   34.355221
 534 Q    -1.3290    0     0.000   10.979309   28.950604   34.411913
 535 Q     0.6645    0     0.000    0.510226   26.815214   28.232508
 536 Q     0.6645    0     0.000    0.718096   28.364789   30.670255
 537 Q    -1.3290    0     0.000    0.793685   28.156919   29.082885
 538 Q     0.6645    0     0.000   34.770961   16.856357   29.404139
 539 Q     0.6645    0     0.000   36.490612   18.273652   31.350557
 540 Q    -1.3290    0     0.000   35.300084   17.309891   30.878125
 541 Q     0.6645    0     0.000   22.695611   38.777180   15.042220
 542 Q     0.6645    0     0.000   21.013755   36.925249   16.610693
 543 Q    -1.3290    0     0.000   22.279871   37.340988   15.684727
 544 Q     0.6645    0     0.000   20.371248   29.725392    5.140055
 545 Q     0.6645    0     0.000   20.768090   30.443488    2.362158
 546 Q    -1.3290    0     0.000   20.276761   30.689152    3.836144
 547 Q     0.6645    0     0.000   36.585098   26.966392    9.108480
 548 Q     0.6645    0     0.000   33.788303   26.437269   10.015549
 549 Q    -1.3290    0     0.000   34.997728   27.041981    9.108480
 550 Q     0.6645    0     0.000   11.300562   37.000838   29.290755
 551 Q     0.6645    0     0.000   13.813898   35.867002   30.330104
 552 Q    -1.3290    0     0.000   12.302117   35.810310   29.687598
 553 Q     0.6645    0     0.000   34.695372   15.155604   34.222940
 554 Q     0.6645    0     0.000   37.246502   14.853247   35.507954
 555 Q    -1.3290    0     0.000   35.678029   14.796556   35.451262
 556 Q     0.6645    0     0.000   25.303433   24.075111   -1.020452
 557 Q     0.6645    0     0.000   23.092453   23.791652    0.925966
 558 Q    -1.3290    0     0.000   24.642029   23.716063    0.415740
 559 Q     0.6645    0     0.000   16.138261   36.679584    7.653391
 560 Q     0.6645    0     0.000   15.703624   35.130009   10.185624
 561 Q    -1.3290    0     0.000   15.665830   35.413468    8.541562
 562 Q     0.6645    0     0.000   15.911494   39.192920   33.523742
 563 Q     0.6645    0     0.000   13.039110   38.399235   32.805646
 564 Q    -1.3290    0     0.000   14.607583   38.248057   33.202488
 565 Q     0.6645    0     0.000   20.598015   25.945940    8.258103
 566 Q     0.6645    0     0.000   18.009090   26.493960    7.180959
 567 Q    -1.3290    0     0.000   19.388590   26.815214    7.880158
 568 Q     0.6645    0     0.000   23.073556    7.105370   17.309891
 569 Q     0.6645    0     0.000   23.716063    9.996651   17.517761
 570 Q    -1.3290    0     0.000   23.432604    8.598254   16.742974
 571 Q     0.6645    0     0.000   24.377467    3.760555   20.068892
 572 Q     0.6645    0     0.000   22.223179    2.929076   18.500419
 573 Q    -1.3290    0     0.000   22.997967    3.968425   19.445282
 574 Q     0.6645    0     0.000    3.703863   26.021529   37.492166
 575 Q     0.6645    0     0.000    4.119603   24.755412   34.903242
 576 Q    -1.3290    0     0.000    3.666069   24.868796   36.490612
 577 Q     0.6645    0     0.000   23.621577   17.309891   38.852769
 578 Q     0.6645    0     0.000   22.544433   14.531994   38.739386
 579 Q    -1.3290    0     0.000   22.582227   16.138261   39.136228
 580 Q     0.6645    0     0.000   22.563330   20.144481   32.389906
 581 Q     0.6645    0     0.000   20.598015   22.544433   32.219831
 582 Q    -1.3290    0     0.000   21.221624   21.013755   31.898577
 583 Q     0.6645    0     0.000   14.815453   23.470399    5.555795
 584 Q     0.6645    0     0.000   17.083124   22.355460    7.029781
 585 Q    -1.3290    0     0.000   15.722521   23.243631    6.878603
 586 Q     0.6645    0     0.000   27.117570   28.440378   35.375673
 587 Q     0.6645    0     0.000   27.816769   29.838776   32.937927
 588 Q    -1.3290    0     0.000   27.325440   29.763187   34.449707
 589 Q     0.6645    0     0.000   30.046646   22.941275   11.149384
 590 Q     0.6645    0     0.000   28.213611   24.623132   12.831240
 591 Q    -1.3290    0     0.000   29.234063   23.432604   12.472192
 592 Q     0.6645    0     0.000   13.965076   13.001316   27.060878
 593 Q     0.6645    0     0.000   13.435953   15.363473   28.459276
 594 Q    -1.3290    0     0.000   14.361919   14.380816   27.608899
 595 Q     0.6645    0     0.000   10.072240   14.040665   14.267432
 596 Q     0.6645    0     0.000   11.187179   11.999761   12.396603
 597 Q    -1.3290    0     0.000   10.469083   13.398158   12.812343
 598 Q     0.6645    0     0.000   18.141371   10.317905   20.446837
 599 Q     0.6645    0     0.000   17.347686   11.791891   18.009090
 600 Q    -1.3290    0     0.000   18.254754   11.470638   19.331898
 601 Q     0.6645    0     0.000   29.404139   30.537974   24.169597
 602 Q     0.6645    0     0.000   26.607344   31.237173   24.037316
 603 Q    -1.3290    0     0.000   27.892358   30.670255   24.698721
 604 Q     0.6645    0     0.000    6.746322   20.409042   13.870590
 605 Q     0.6645    0     0.000    4.932185   18.311446   13.058008
 606 Q    -1.3290    0     0.000    5.347925   19.766535   13.435953
 607 Q     0.6645    0     0.000    8.409281    6.954192   21.070446
 608 Q     0.6645    0     0.000    8.522665    9.845473   21.637364
 609 Q    -1.3290    0     0.000    8.938405    8.522665   20.900371
 610 Q     0.6645    0     0.000    4.799904   23.338118   19.747638
 611 Q     0.6645    0     0.000    4.724315   22.015309   17.120919
 612 Q    -1.3290    0     0.000    5.045569   22.185385   18.670494
 613 Q     0.6645    0     0.000   12.793446    7.313240    8.919507
 614 Q     0.6645    0     0.000   14.626480    8.409281    6.765220
 615 Q    -1.3290    0     0.000   14.172946    7.369932    7.955747
 616 Q     0.6645    0     0.000   18.821672   14.078460   26.172707
 617 Q     0.6645    0     0.000   18.519316   12.774549   23.640474
 618 Q    -1.3290    0     0.000   19.218515   13.020213   25.001077
 619 Q     0.6645    0     0.000   17.158713   35.451262   16.289439
 620 Q     0.6645    0     0.000   18.103576   32.843440   17.404378
 621 Q    -1.3290    0     0.000   17.933501   34.430810   17.309891
 622 Q     0.6645    0     0.000   26.229399    2.154288   24.774310
 623 Q     0.6645    0     0.000   26.796317    0.869274   22.393255
 624 Q    -1.3290    0     0.000   25.870351    1.285014   23.508193
 625 Q     0.6645    0     0.000   40.912571   15.174501   24.056214
 626 Q     0.6645    0     0.000   40.194475   17.857912   23.659371
 627 Q    -1.3290    0     0.000   40.685804   16.648487   24.528645
 628 Q     0.6645    0     0.000   17.876809   27.741180   35.148906
 629 Q     0.6645    0     0.000   15.949289   28.761632   37.189810
 630 Q    -1.3290    0     0.000   17.026432   28.875015   35.980386
 631 Q     0.6645    0     0.000   15.174501   29.007296   29.706495
 632 Q     0.6645    0     0.000   13.303672   27.703385   31.596221
 633 Q    -1.3290    0     0.000   14.626480   27.816769   30.632461
 634 Q     0.6645    0     0.000   18.198063   26.361680   31.766296
 635 Q     0.6645    0     0.000   21.164933   26.947495   32.900132
 636 Q    -1.3290    0     0.000   19.596460   26.229399   32.748954
 637 Q     0.6645    0     0.000   36.339434    8.919507   26.909700
 638 Q     0.6645    0     0.000   37.492166    9.694295   24.226289
 639 Q    -1.3290    0     0.000   37.208708    8.730535   25.567995
 640 Q     0.6645    0     0.000   15.609138   12.869035   31.067098
 641 Q     0.6645    0     0.000   15.949289   13.265877   33.807201
 642 Q    -1.3290    0     0.000   15.760316   12.396603   32.522187
 643 Q     0.6645    0     0.000    5.102261   16.043775   16.421720
 644 Q     0.6645    0     0.000    6.462863   14.739864   14.191843
 645 Q    -1.3290    0     0.000    6.160507   15.098912   15.722521
 646 Q     0.6645    0     0.000    8.050233   26.607344   33.013516
 647 Q     0.6645    0     0.000    6.254994   25.284536   31.142687
 648 Q    -1.3290    0     0.000    6.632939   26.191604   32.427700
 649 Q     0.6645    0     0.000   24.849899    5.688076    3.684966
 650 Q     0.6645    0     0.000   25.492406    7.634494    5.914843
 651 Q    -1.3290    0     0.000   25.738070    6.330583    4.932185
 652 Q     0.6645    0     0.000   17.366583    6.595144   33.769406
 653 Q     0.6645    0     0.000   16.100467    8.806124   32.125344
 654 Q    -1.3290    0     0.000   16.440617    7.237651   32.578879
 655 Q     0.6645    0     0.000   35.961488    8.333692   16.459515
 656 Q     0.6645    0     0.000   33.296974    9.902165   16.270542
 657 Q    -1.3290    0     0.000   34.638680    9.108480   15.741419

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.083605094119     0.00000000     0.00000000
 H      1   2   0     1.080925529350   113.24137209     0.00000000
 C      1   2   3     1.563841424186   106.71562908   238.07476304
 H      4   1   2     1.153429668424   108.18047983   119.29227273
 H      4   1   2     1.058772874605   102.66414093   240.71236433
 C      4   1   2     1.554766863552   117.33276653   358.61109707
 H      7   4   1     1.076707945545   112.38433498    54.90354736
 H      7   4   1     1.113463066294   106.09723292   301.04586345
 C      7   4   1     1.588993392057   111.00613273   180.01148041
 H     10   7   4     1.126099462747   112.95268436   331.54612524
 H     10   7   4     1.111800341788   105.98471971   220.27596687
 O     10   7   4     1.434573107234   111.28810178    95.58811362
 H     13  10   7     0.975141015443   113.50828548    67.48854889
 O      1   2   3     1.485732142750   111.66657862   118.22484949
 H     15   1   2     0.952102935611   104.74362274   274.54889371
 O     16  15   1     3.464173783170    87.97579110   224.80534717
 H     17  16  15     0.954201236637    45.84815302   115.08138097
 H     17  16  15     0.964987046545    79.77167412   336.29500870
 O      6   4   1     2.642366363698   145.41585447   166.64187612
 H     20   6   4     0.931826164046    98.88511560    75.78602776
 H     20   6   4     1.003992031841    71.76812126   331.78573509
 O     16  15   1     2.347104599288   148.89566379   316.78074351
 H     23  16  15     0.957183368013    98.04461820    98.62387892
 H     23  16  15     0.962133046933   120.07287545   210.22270956
 O     19  17  16     1.951204756042   153.53681259    11.48296071
 H     26  19  17     0.960885008729   103.53511278   107.45886809
 H     26  19  17     0.992018144995    87.29350088     1.65798310
 O     12  10   7     3.524159474258   146.35457392    29.02057601
 H     29  12  10     1.001299156097   121.77728944    69.25245215
 H     29  12  10     0.970000000000    21.69904868    79.03238075
 O     25  23  16     2.817534383109    80.56895671   148.49840668
 H     32  25  23     0.965246082613    48.47948420    19.82586687
 H     32  25  23     0.938775798580    53.44948332   210.87344137
 O     14  13  10     2.188355546980   139.41440142    42.21196188
 H     35  14  13     0.952365476065    94.51605749   295.77744747
 H     35  14  13     0.973498844375   101.92227857   185.32584505
 O     19  17  16     3.182608992635    85.52548245   125.14164868
 H     38  19  17     0.982293235241    30.60717510   307.25147954
 H     38  19  17     1.012422836566   108.48308875    21.43934081
 O     22  20   6     3.058578101014   100.84163375   210.09240623
 H     41  22  20     0.929354614773    51.16698044   333.40829597
 H     41  22  20     0.970515327030    78.65169129    89.61310107
 O     29  12  10     2.896480623101   104.45018108   177.42274742
 H     44  29  12     0.992874614440   121.54152290   157.24711421
 H     44  29  12     0.932791509395     8.54799361   146.86021065
 O     19  17  16     2.792668974297   121.76779553   239.80205426
 H     47  19  17     0.920706250658   148.74685797   192.56063260
 H     47  19  17     0.968762096699    45.74776878   147.22266580
 O     12  10   7     2.331823320923   158.27033664   199.61113600
 H     50  12  10     0.935414346693    84.20332983    19.88511462
 H     50  12  10     0.960520692125   142.31027418   137.73305270
 O      5   4   1     3.226406669966   168.33708899     9.28108637
 H     53   5   4     0.951892851113    58.82968273    73.21071166
 H     53   5   4     0.963068014213    90.76525747   189.48243747
 O     33  32  25     2.252598499511   128.91735413   200.19099736
 H     56  33  32     0.937923237797    98.27559157   216.51293528
 H     56  33  32     0.973498844375   105.64843247   327.28344936
 O     30  29  12     2.005791614301   154.09545797   268.97195640
 H     59  30  29     0.974114982946   106.73473410    71.15166245
 H     59  30  29     0.945938687231    92.45280217   321.26066538
 O      2   1   3     2.984962311320   149.10591914   318.86924955
 H     62   2   1     0.958436226360    83.71487880   226.35011026
 H     62   2   1     0.965712172441    70.29399688   120.54755578
 O     42  41  22     2.585749407812   116.95519661    89.02717861
 H     65  42  41     1.018675610781   172.75334873   139.78928578
 H     65  42  41     0.930537479095    67.40946810   246.24555728
 O     18  17  16     1.972739212364   150.49078949   200.62905757
 H     68  18  17     0.981580358402   109.17123848   169.18359543
 H     68  18  17     0.941594392507   124.71319982   299.32672371
 O     13  10   7     2.935643030070   103.52895679   179.88235091
 H     71  13  10     0.935200513259     7.83281645   210.01619434
 H     71  13  10     0.985088828482   103.59184188    47.92641534
 O     24  23  16     2.820585045695   109.94599198    61.69487607
 H     74  24  23     0.952207960479    57.60542659     6.32933583
 H     74  24  23     0.973498844375    89.43659752   110.60383818
 O     30  29  12     2.505374223544   126.48608630    86.86968593
 H     77  30  29     0.941647492430    65.92194205   214.41934962
 H     77  30  29     0.941912947145    93.43517517   322.04207031
 O     17  16  15     2.965012647528   107.63899352   210.95694887
 H     80  17  16     1.010890696366     5.46091195    78.59997792
 H     80  17  16     0.958540557306   122.18381048    84.91166777
 O     57  56  33     2.078797729458   154.34901255   340.56525956
 H     83  57  56     0.947734139936   114.64048062   115.52653527
 H     83  57  56     0.945780101292   111.18484612   233.33085963
 O     67  65  42     2.887299776608   104.60121220   106.61548091
 H     86  67  65     0.997697348899    58.10811969   137.15171129
 H     86  67  65     1.002297361066   121.60976172    45.34514532
 O     25  23  16     2.383065252988   157.17604596   134.60822383
 H     89  25  23     0.976985158536   117.82085561   127.48595295
 H     89  25  23     0.935628131257   120.89629040   262.27947513
 Q     42  41  22     4.542202109110   131.08579091   187.55576362
 Q     92  42  41     1.495727247863   149.85045809    86.12669924
 Q     92  42  41     0.825408989532   129.20417858    63.03593199
 Q     61  59  30     4.246940074925   122.57244211   260.08174607
 Q     95  61  59     1.483172275901    69.95610203   182.69049861
 Q     96  95  61     0.802122185206    28.48141057   260.78681190
 Q     77  30  29     1.961351574808    98.35473995    99.88240095
 Q     98  77  30     1.593016007453   137.26716867   214.29341551
 Q     98  77  30     0.842140130857   158.48095731   197.26730858
 Q     60  59  30     2.573518991576   127.89554944   244.63886747
 Q    101  60  59     1.639664599850   105.27512425    42.68007380
 Q    101  60  59     0.878521485224   115.49890564    21.17560279
 Q     84  83  57     5.376299842829   152.09871234   104.77402020
 Q    104  84  83     1.542886904475    47.71357734   177.95777940
 Q    104  84  83     0.831685036537    33.48902105   207.17793131
 Q     37  35  14     4.522897301509   135.45978454    93.69975591
 Q    107  37  35     1.572609296679   155.74341506   157.52825661
 Q    108 107  37     0.854985379992    23.22494607    52.17454153
 Q     97  96  95     6.936771583381    96.96786153   178.63361433
 Q    110  97  96     1.610062110603    95.68625626   132.94511271
 Q    110  97  96     0.859185660960   106.26428135   153.33951777
 Q     82  80  17     2.619389241789    91.93548831    94.09466433
 Q    113  82  80     1.497664849023   121.02935457    93.51639261
 Q    114 113  82     0.833606621855    27.80658378   265.12384920
 Q     40  38  19     6.581960194349    93.35089265   187.18320065
 Q    116  40  38     1.536522046702    16.82321330   149.94810678
 Q    116  40  38     0.825469563340    40.45522266   123.73978229
 Q     79  77  30     4.982549548173   119.58971744   207.61282705
 Q    119  79  77     1.495693818935    20.91370369   227.99883044
 Q    120 119  79     0.835822947759    26.56043193   140.33531402
 Q     92  42  41     2.404516583432    79.79298623   264.31727074
 Q    122  92  42     1.571782427692    86.20416376   327.13340319
 Q    123 122  92     0.836181798415    24.57959734   345.26349722
 Q     66  65  67     5.713597815737   104.68628088   148.13903252
 Q    125  66  65     1.500299970006    26.04208136   310.00733553
 Q    126 125  66     0.820792300159    26.01126358   339.42625619
 Q     45  44  29     2.908659485055   155.86091660   264.61061389
 Q    128  45  44     1.498065419132    51.94090634   128.25733573
 Q    129 128  45     0.818413098624    26.12277194   352.39580078
 Q    114 113  82     3.437571817432    90.63993091    78.40265420
 Q    131 114 113     1.532122710490    88.35600171   314.73922945
 Q    132 131 114     0.845990543682    25.80592786   103.18218338
 Q     37  35  14     4.770775618283    97.62807606   211.47608593
 Q    134  37  35     1.589024858207    99.46776878   122.28210947
 Q    134  37  35     0.856154191720    79.67891477   134.74536339
 Q     64  62   2     2.457844584183   151.61483117   190.92396958
 Q    137  64  62     1.520197355609    93.20503811    55.29775656
 Q    138 137  64     0.827888881433    24.43799300    49.02661155
 Q    117 116  40     1.986856814167   152.97898029   346.45584039
 Q    140 117 116     1.553640885147    88.94195300   103.57223900
 Q    140 117 116     0.841902607194    71.22412140    88.61153554
 Q     32  25  23     3.734206743071   100.47426609   117.33789364
 Q    143  32  25     1.624222891108   144.89131608   265.72298596
 Q    144 143  32     0.862148479092    22.52438466    81.29882423
 Q     74  24  23     5.761718493644   154.32132114     1.41099176
 Q    146  74  24     1.448033148792    65.16485963   297.68272820
 Q    147 146  74     0.800812087821    28.87860555   136.54217091
 Q    142 140 117     3.473456491738   101.00029841   244.31007517
 Q    149 142 140     1.438610440668    15.27590571    68.84283406
 Q    149 142 140     0.799874990233    42.71021610    60.26655988
 Q    147 146  74     2.953032339816   155.65961521   271.20966108
 Q    152 147 146     1.514331535695    96.76532822   302.04239514
 Q    153 152 147     0.840178552452    26.13769057    99.06408231
 Q    126 125  66     5.176533589189    92.25586520   156.58592686
 Q    155 126 125     1.448758088847    38.72043664    56.51981207
 Q    156 155 126     0.802371485037    26.34597774   160.50398404
 Q     76  74  24     2.555406034273   129.98037043   108.30142721
 Q    158  76  74     1.508708056584    55.84194063   243.00223247
 Q    158  76  74     0.811972905952    45.61336255   211.57659439
 Q    118 116  40     3.557203958167   137.44762427   229.84195322
 Q    161 118 116     1.518321441593    27.65414892   345.75471090
 Q    161 118 116     0.803803458564    48.33456889   320.07550817
 Q     91  89  25     3.896883370079   155.90676740   119.99000940
 Q    164  91  89     1.612978611142   110.25437468    24.57122036
 Q    164  91  89     0.848351342310   127.25746243    39.85960028
 Q    134  37  35     2.493611838278   133.23443803    20.70487048
 Q    167 134  37     1.473295625460   148.08892090   321.77030386
 Q    167 134  37     0.810061726043   133.88592924   355.12178466
 Q    126 125  66     2.526420392571   125.11675458    69.66986185
 Q    170 126 125     1.464854941624   104.52532857   199.39089795
 Q    171 170 126     0.827647267862    28.53594090   343.61235279
 Q    169 167 134     3.301832824357   115.51701726    84.52080039
 Q    173 169 167     1.543146136955    44.71075795   104.81886813
 Q    173 169 167     0.832225930863    69.72077156   101.15998201
 Q     71  13  10     1.721627137333   162.81319858   248.11993713
 Q    176  71  13     1.513340675459   140.95171140   155.18735031
 Q    176  71  13     0.826922003577   160.54914876   121.44508586
 Q     74  24  23     2.017746267497   132.27597226   222.39916182
 Q    179  74  24     1.479087556570   142.59464015   200.86106797
 Q    179  74  24     0.795361553006   169.06522713   219.32572910
 Q    177 176  71     2.219324221469   151.10601654   341.90584949
 Q    182 177 176     1.584234831078    73.08788635    92.96443462
 Q    183 182 177     0.853346354067    23.44407808   319.32665885
 Q    153 152 147     3.306992591464    91.87209991   193.14755418
 Q    185 153 152     1.546770829826    66.23548089   188.39116275
 Q    185 153 152     0.835583628370    74.00129690   163.39476925
 Q     70  68  18     2.534778096797   121.80274826     1.91486168
 Q    188  70  68     1.601655393647    55.16744800   134.48987401
 Q    189 188  70     0.850940655980    22.80215991    70.53716397
 Q    134  37  35     2.207192787230   152.61874474   236.84092331
 Q    191 134  37     1.607015867999    92.11980112   110.56082636
 Q    191 134  37     0.848233458430    76.41059600   127.02796857
 Q    159 158  76     1.993313823762   101.42097988   188.27593462
 Q    194 159 158     1.575499920660   104.19850483   173.71470643
 Q    194 159 158     0.855920557061    85.31673947   189.51629746
 Q     62   2   1     3.813830095849   165.78973060   158.12214735
 Q    197  62  63     1.507249149942    38.39642684   210.90137058
 Q    198 197  62     0.814002456999    25.38977992    96.28688519
 Q     97  96  95     3.461589230397   104.72584151   213.00363104
 Q    200  97  96     1.420457672724    18.89426071   231.21603214
 Q    200  97  96     0.805046582503    47.78642762   224.29324282
 Q     77  30  29     2.531797780234   145.52368014   218.06807227
 Q    203  77  30     1.569490363143   123.61082912   193.71719536
 Q    203  77  30     0.845813218152   113.89468702   218.26396681
 Q    178 176  71     2.035632579814    92.64225275   291.83204441
 Q    206 178 176     1.663309953075   146.51398499   296.64676402
 Q    206 178 176     0.868677155219   168.25740571   304.12302019
 Q    110  97  96     3.313623394413   118.01185130    46.69626520
 Q    209 110  97     1.529869275461    41.67647248   304.66893668
 Q    210 209 110     0.835822947759    24.72243025   214.35219394
 Q    176  71  13     3.055012274934    80.42138411   229.62585853
 Q    212 176  71     1.494857852774    84.09285966   298.94036920
 Q    212 176  71     0.816945530620   102.76384180   283.59306543
 Q    107  37  35     2.651904975673    75.37923665    54.94244107
 Q    215 107  37     1.523482851889    95.33006187   236.87609337
 Q    215 107  37     0.829517932296   112.79554037   254.01200558
 Q    154 153 152     2.077378155272   105.51603009   236.67160163
 Q    218 154 153     1.495961229444   171.87727329   226.10159457
 Q    218 154 153     0.816210757096   151.69156349   293.69163489
 Q     58  56  33     3.831892482834   140.10026148   325.09217414
 Q    221  58  56     1.589370944745   107.08530155   252.55118049
 Q    222 221  58     0.860290648560    22.80895295   130.86784718
 Q    216 215 107     4.424432166957   110.45110201   284.91423254
 Q    224 216 215     1.528594125332    85.62432710   193.22082300
 Q    225 224 216     0.835044908972    25.96525983   283.87696078
 Q    213 212 176     3.874596753212   167.53760037   160.34632613
 Q    227 213 214     1.494021418856    83.17915328   233.57006144
 Q    228 227 213     0.827405583738    27.45869442   232.59271619
 Q     38  19  17     2.203111436128   115.16828645   229.45613193
 Q    230  38  19     1.493385415758   121.75422847   246.51157858
 Q    231 230  38     0.828673639016    26.40722473   143.70273358
 Q    122  92  42     2.397290136800   139.63293099   251.62734412
 Q    233 122  92     1.574325252291   109.89303568    49.50993738
 Q    234 233 122     0.857146428564    24.48223500   136.46804593
 Q    161 118 116     4.654997314715   157.70055226   342.32168896
 Q    236 161 118     1.566205605915    81.67661251   207.38221928
 Q    236 161 118     0.858719977641   106.98487921   203.35240621
 Q    183 182 177     2.511194934687   124.98642757   124.42883865
 Q    239 183 182     1.476245237080    60.18489238   337.12893158
 Q    240 239 183     0.805667425182    25.18500965   350.71687657
 Q    130 129 128     1.805547008527    96.81704238   243.06418037
 Q    242 130 129     1.573785245832   152.68926210   235.23886635
 Q    243 242 130     0.822982381342    22.38487356   192.97272531
 Q    161 118 116     2.608486151008    78.67272090   114.84252384
 Q    245 161 118     1.604150865723    93.76820661    73.16929386
 Q    246 245 161     0.878806008172    25.52908511   209.41132268
 Q    115 114 113     3.486789354119   107.49928294   203.34330110
 Q    248 115 114     1.483408237809    19.84729017   175.45090277
 Q    249 248 115     0.806039701255    25.66739674   176.21170033
 Q     90  89  25     2.597883754135   116.22809873   235.66117879
 Q    251  90  89     1.498165544925    95.92701416    48.43927817
 Q    252 251  90     0.804363102088    24.20785736   262.61791478
 Q    244 243 242     1.935226084983   117.34164945   231.72198728
 Q    254 244 243     1.681933411286   136.79394217   173.88474356
 Q    255 254 244     0.871550342780    19.91820703   181.52563811
 Q    187 185 153     1.671944975171    92.92542503   307.78356711
 Q    257 187 185     1.445890728928   149.38135377   255.61860396
 Q    258 257 187     0.798686421570    28.77636596   170.44046768
 Q    152 147 146     2.204676847069    58.58581006    91.19732169
 Q    260 152 147     1.502863932630   140.99888722   319.74649245
 Q    260 152 147     0.826135582093   115.93587871   328.70222122
 Q    222 221  58     2.397102417503   162.81523100   212.22809143
 Q    263 222 221     1.545477272560    65.16984787   167.18525194
 Q    263 222 221     0.831624915452    54.61379535   143.17180551
 Q     94  92  42     1.975677099123    96.97389731   266.73862160
 Q    266  94  92     1.624899996923   165.20897544     6.69827075
 Q    267 266  94     0.881816307402    22.89309079   224.13680414
 Q    154 153 152     2.071279797613   101.97249310   115.06867443
 Q    269 154 153     1.535219853962   157.85978238    71.23932035
 Q    270 269 154     0.837436564762    24.99935866   202.05891042
 Q    237 236 161     2.401874268150   114.61546012   296.29564708
 Q    272 237 236     1.515519712838   148.50346270    16.34794032
 Q    273 272 237     0.830963296422    25.52776781   116.22646278
 Q    204 203  77     2.319719810667    80.20630789   336.81975790
 Q    275 204 203     1.614465855941    68.83975822   241.59796277
 Q    276 275 204     0.857088093489    21.60769396   182.50310165
 Q    122  92  42     2.597845260981   152.02762134   103.88889369
 Q    278 122  92     1.570382119104    59.35904178    95.90382731
 Q    279 278 122     0.832165848855    23.87443277    25.13511458
 Q     32  25  23     2.092462663944   131.08179291   122.71090646
 Q    281  32  25     1.625330735574   163.48268166   150.55118651
 Q    281  32  25     0.874585616163   167.60770981    44.56962670
 Q    236 161 118     4.027964746618   107.36489283    59.42674479
 Q    284 236 161     1.531535177526   133.77670966   141.87842705
 Q    284 236 161     0.837794724261   139.87866484   104.43040989
 Q    197  62  63     2.245395288140   157.64917979    75.04310910
 Q    287 197  62     1.450655024463    83.72188894    11.50780386
 Q    287 197  62     0.800062497559    56.58528055    10.88974212
 Q    244 243 242     1.897103054660   104.39336431   116.38560760
 Q    290 244 243     1.602029962267   141.77900707   105.09199992
 Q    290 244 243     0.873727646352   164.24757911    87.11103022
 Q    274 273 272     2.480020161208    90.69786278    78.37746761
 Q    293 274 273     1.488556347607   117.26728247   317.47193255
 Q    293 274 273     0.819878039711   129.14860031   343.80318668
 Q    258 257 187     2.663550262338   153.88018482   108.79209261
 Q    296 258 257     1.544409272181   122.58522367   185.45305571
 Q    297 296 258     0.835523787812    23.31735469   258.88068927
 Q     90  89  25     2.829081122909   164.35745210   331.21460380
 Q    299  90  89     1.489899325458    85.32829477   211.06904187
 Q    300 299  90     0.817801932010    27.00416964    23.81271389
 Q     32  25  23     1.818213408816   149.40050362   285.97506037
 Q    302  32  25     1.575499920660   155.23746360    82.19983584
 Q    303 302  32     0.860058137570    25.05662597   145.65889825
 Q    190 189 188     2.057838672005   121.94442408   145.38929987
 Q    305 190 189     1.541752249877   161.66433096   162.01382628
 Q    306 305 190     0.836719785830    25.21461247   163.09937644
 Q    149 142 140     2.257520764024   161.10374770   249.37024294
 Q    308 149 142     1.475974254518    77.04140652   288.35797341
 Q    309 308 149     0.819573059587    27.33431583    62.89921017
 Q    177 176  71     3.448854882421   118.85120786   196.20546153
 Q    311 177 176     1.548192494492    74.19930852   141.92680627
 Q    312 311 177     0.845813218152    24.50818741   164.95965528
 Q    168 167 134     2.419214748632   139.48383911   276.80312229
 Q    314 168 167     1.606829175737    76.93410266   116.44827760
 Q    314 168 167     0.853756405540    65.47608970    99.17998715
 Q    247 246 245     2.052949098249   104.73888136   259.29564887
 Q    317 247 246     1.614682631355   140.95796860   344.65723705
 Q    317 247 246     0.859941858500   157.12701725    15.86985270
 Q    113  82  80     2.377120106347   124.52024907   223.35919833
 Q    320 113  82     1.557786891715    84.36041679   194.31474432
 Q    321 320 113     0.860058137570    25.51710954   189.43807370
 Q    287 197  62     2.099214138672    66.43012658   105.63667525
 Q    323 287 197     1.517168415173   116.51853186   106.31378298
 Q    324 323 287     0.836002392341    25.76106102   178.30214976
 Q    132 131 114     2.999016505456   142.02025617   135.05318325
 Q    326 132 131     1.487716370818    80.83303695   342.66518103
 Q    327 326 132     0.825227241431    26.48059817   110.49212973
 Q    214 212 176     1.908716846470   112.58254873   216.03127242
 Q    329 214 212     1.552868313799   137.56643451   180.08158288
 Q    329 214 212     0.852525659438   160.21773084   200.14416629
 Q     59  30  29     1.902918810670   126.68781866   219.45605316
 Q    332  59  30     1.554155719354   155.66173675   245.47295697
 Q    332  59  30     0.827586853448   173.37036864   156.07601513
 Q    233 122  92     2.336685687036    96.97344301   322.86970517
 Q    335 233 122     1.500299970006    67.33334027    19.05900221
 Q    335 233 122     0.826377637645    66.12668292   350.13024157
 Q    173 169 167     3.123715736107   112.00906177    15.70781657
 Q    338 173 169     1.414248917270   109.80211678   304.07584318
 Q    338 173 169     0.790126572139    95.17918288   278.50727580
 Q    215 107  37     2.234121751382    82.12748059    85.38632320
 Q    341 215 107     1.515552704461    69.13784580   252.10120877
 Q    341 215 107     0.838391316749    54.88968378   276.12558898
 Q    169 167 134     2.161504105941    99.73264201     1.60017604
 Q    344 169 167     1.476279106402   150.51493402   302.96660853
 Q    345 344 169     0.807217442824    27.08387195   175.64382510
 Q    312 311 177     2.247709945700   168.49769652    47.05932423
 Q    347 312 313     1.508144555406    81.64275708   150.19379009
 Q    347 312 313     0.830301150186    61.93960683   166.78172057
 Q    162 161 118     4.698606176304   114.06457192   144.08734395
 Q    350 162 161     1.532742639845   107.10327878   311.58774579
 Q    350 162 161     0.837018518314    91.37978201   293.32781731
 Q    340 338 173     3.491289160181   143.00744703   267.51913827
 Q    353 340 338     1.509370729808   107.16269618   153.97457161
 Q    354 353 340     0.809258920247    27.83926454    81.84302006
 Q    277 276 275     2.635659310305    96.73171170   196.29650557
 Q    356 277 276     1.401748907615   167.68350848   300.06100709
 Q    356 277 276     0.797307970611   143.52977395   344.18117832
 Q    286 284 236     1.767370928809   130.16326241   302.03505074
 Q    359 286 284     1.615549442140   148.32674960   304.54065134
 Q    360 359 286     0.865621164251    24.55317687   174.52207578
 Q    326 132 131     3.391725224720    98.03841664   125.74614883
 Q    362 326 132     1.501565849372    54.50913881   151.07041736
 Q    362 326 132     0.834086326467    54.47770186   118.62740687
 Q    178 176  71     1.927537288874   118.77628228   194.27572647
 Q    365 178 176     1.592921843657   130.46624491    71.98638018
 Q    366 365 178     0.862786184405    22.75299574   161.01771345
 Q    323 287 197     2.886173937932    97.97509826   254.33713991
 Q    368 323 287     1.584203269786    83.44951712    56.97807743
 Q    369 368 323     0.865447860937    25.45971914   234.32444715
 Q    189 188  70     2.470101212501   102.17105037   179.87538085
 Q    371 189 188     1.575626859380    70.23213012    87.49282573
 Q    372 371 189     0.844630096551    24.53074929   230.02740229
 Q    106 104  84     2.149558094121   117.05670491   350.82526661
 Q    374 106 104     1.541330594000    88.47628147   332.56922494
 Q    375 374 106     0.840357066966    25.24085834   169.47044070
 Q     37  35  14     2.288361859497   150.49964878    79.43698112
 Q    377  37  35     1.531633115338    87.43590439   114.36102717
 Q    378 377  37     0.832406150866    25.75382268    47.87957751
 Q    294 293 274     2.188561171181    75.25984541   274.26397669
 Q    380 294 293     1.513043290855    82.83534880   323.75662119
 Q    380 294 293     0.841546195999    98.21287246   347.31439894
 Q    312 311 177     2.204744883201    82.91687295   251.83302272
 Q    383 312 311     1.524237514300    98.28420159    81.33635038
 Q    383 312 311     0.843623138611   122.13682822    90.82856527
 Q     94  92  42     2.106940910420   114.09557556   330.90067305
 Q    386  94  92     1.493452376208   133.49027460    65.97648237
 Q    386  94  92     0.836540495135   159.13884841    47.95688099
 Q    157 156 155     2.470789347557   124.92558720   250.01806963
 Q    389 157 156     1.642741610845   152.43708039    23.78925970
 Q    389 157 156     0.866602561732   172.77688553    47.06197320
 Q     86  67  65     1.969416157139    90.88068742   302.35264469
 Q    392  86  67     1.618826735633   109.85453989    51.06528013
 Q    392  86  67     0.879431634637   131.63547984    39.79100746
 Q    180 179  74     2.567664308277   133.19434569     9.62966763
 Q    395 180 179     1.604929905011    64.12203467   165.87040388
 Q    396 395 180     0.868907359849    23.49719143    21.71993824
 Q    138 137  64     3.012258289058   104.40636260   231.63860421
 Q    398 138 137     1.496195174434   112.72825113    30.07091551
 Q    399 398 138     0.815659242576    26.67464182   173.98734223
 Q    381 380 294     2.438544647941   159.91336452   201.82585344
 Q    401 381 380     1.600031249695    61.79623143   179.19016806
 Q    402 401 381     0.851645466142    22.28289403   318.90639922
 Q    320 113  82     2.016258911946    63.26569034   325.33425115
 Q    404 320 113     1.511720873707    64.58757956    90.52931682
 Q    405 404 320     0.826861536172    25.27731424   274.20350756
 Q    376 375 374     1.978838042893    78.91582282   128.26886416
 Q    407 376 375     1.570031846811   128.64972970   116.74907096
 Q    408 407 376     0.833366666000    23.57594448   191.15455094
 Q     60  59  30     1.896865836057   154.48085580   104.97263399
 Q    410  60  59     1.523778199083   106.14846934   201.74250285
 Q    411 410  60     0.821035931004    26.59544705   350.06675958
 Q    304 303 302     2.331930530698   107.61403316   162.85567659
 Q    413 304 303     1.483677862610   174.03489601   275.37783155
 Q    414 413 304     0.821888070238    28.09806627    45.32783908
 Q    334 332 333     1.826116097076    88.37334182   259.12674731
 Q    416 334 332     1.559903843190   141.44798969     6.63735023
 Q    417 416 334     0.841783820229    24.92497902   173.06420494
 Q    226 225 224     3.193571668211   134.08972761   190.51868144
 Q    419 226 225     1.517728565983    32.69303419    74.52573253
 Q    420 419 226     0.828673639016    25.80339193   167.13509255
 Q    394 392  86     2.084466358568   119.37854556   185.22416127
 Q    422 394 392     1.499799986665   118.41175768   347.55907980
 Q    423 422 394     0.833186653758    25.96284700   171.94905483
 Q    299  90  89     2.552273496317   105.14688597   118.95462870
 Q    425 299  90     1.386253944990   105.77215658   127.82603974
 Q    426 425 299     0.783453891432    28.28403416   287.27533673
 Q    391 389 390     2.250910926714   100.50069160   135.64213654
 Q    428 391 389     1.551612064918   122.34955839   276.72134705
 Q    428 391 389     0.840832920383   146.17527720   275.90361351
 Q     41  22  20     2.167071757003   153.45999234   332.03461790
 Q    431  41  22     1.481384487566   164.58635153   203.64316542
 Q    431  41  22     0.799374755668   147.58572295   145.91330701
 Q    172 171 170     2.128356173200    94.91095864   108.59887307
 Q    434 172 171     1.661505341550   133.25454735   326.34076424
 Q    435 434 172     0.882326470191    20.85992562   102.88114763
 Q    331 329 214     2.002947827578   119.66031328   153.76899181
 Q    437 331 329     1.613226580490   151.42793497    88.36575941
 Q    437 331 329     0.859651092013   165.78289350   141.16779958
 Q    341 215 107     2.632812184718   129.41891791    68.24768495
 Q    440 341 215     1.579461933698    92.49602779   287.81200052
 Q    441 440 341     0.841546195999    24.90348055   216.89642599
 Q    417 416 334     2.343373636448   115.79373100   102.46273512
 Q    443 417 416     1.604431363443   109.62224692   308.48636167
 Q    444 443 417     0.857263086806    22.08513708   232.20312199
 Q    132 131 114     2.300652081476   146.38682833   305.32356192
 Q    446 132 131     1.528692251567    77.96540733   359.42658082
 Q    447 446 132     0.840595027347    25.47224107   320.43958911
 Q    339 338 173     2.962127613726   149.82154947    97.48967636
 Q    449 339 338     1.547029411485   112.80692258   242.31384126
 Q    449 339 338     0.835463942968   134.43590152   255.45661361
 Q    353 340 338     2.307834482800    91.92247054    37.17481246
 Q    452 353 340     1.612141433001    73.18486000   314.20160402
 Q    453 452 353     0.869252552484    23.14157250   347.65257133
 Q    418 417 416     2.997765834751    95.52363281   110.69162005
 Q    455 418 417     1.514892735477   147.19627817   335.89149244
 Q    455 418 417     0.833906469576   119.08508694   339.13140633
 Q    216 215 107     2.119268741807   165.20324667   322.24132983
 Q    458 216 217     1.486775033420    79.65903369   159.04389436
 Q    459 458 216     0.826619622317    26.67416627    43.46664666
 Q    433 431  41     2.263338242508   145.59769643    15.30625210
 Q    461 433 431     1.621449968392   156.53881794   300.28378764
 Q    462 461 433     0.865852181380    21.47177804   178.13779807
 Q    116  40  38     2.825473411660   111.98034231   338.66197832
 Q    464 116  40     1.579715164199   114.60359072    87.78599849
 Q    465 464 116     0.857204759669    25.73742724   353.79627489
 Q    387 386  94     2.405701560876   152.05934217   293.72267438
 Q    467 387 386     1.543243337909    66.11893373   167.35169033
 Q    467 387 386     0.840119039184    45.84835914   150.43386487
 Q    110  97  96     2.256191481236    42.51352000   337.62968179
 Q    470 110  97     1.544474020500    89.83886395   193.01172116
 Q    470 110  97     0.853053339481    64.41368386   183.07870861
 Q    155 126 125     2.554466676236   123.41005711   239.41676301
 Q    473 155 126     1.550419298126    50.85129148   319.42620797
 Q    473 155 126     0.851997652579    32.66898188   347.96673814
 Q    273 272 237     2.060752289820    91.21090903    51.35929132
 Q    476 273 272     1.506618730801   113.34065350   231.83110972
 Q    476 273 272     0.840476055578   140.41355127   225.92804447
 Q    335 233 122     3.373796081567   110.88954153   131.38201731
 Q    479 335 233     1.412550884039   152.75650683   351.98551905
 Q    479 335 233     0.776981338257   141.76372085   302.03063506
 Q    444 443 417     3.161581882539   116.44754804    70.17653200
 Q    482 444 443     1.594145539153    52.62557331   120.91908238
 Q    482 444 443     0.848822714116    46.59657698   149.01485456
 Q    360 359 286     2.566144968625   131.90638439    59.29280643
 Q    485 360 359     1.475194902377   147.43492290    19.39210524
 Q    485 360 359     0.819084855189   127.81506009    46.15932755
 Q    120 119  79     2.212713266558   105.07757799   284.45655024
 Q    488 120 119     1.571559734786    82.56469571     6.32370929
 Q    489 488 120     0.856387762640    23.96946341   102.38554089
 Q     50  12  10     2.078412856003   115.60000081   268.63388613
 Q    491  50  12     1.610869330517   155.27412223   172.67924739
 Q    492 491  50     0.864580823290    22.86397874   177.52038918
 Q    352 350 162     2.150302304328   128.27546860   326.93667690
 Q    494 352 350     1.457429243566   142.38899918   332.39084706
 Q    495 494 352     0.816639455329    27.42851699   183.40406322
 Q    208 206 207     2.051682236605   132.24455411   180.98365027
 Q    497 208 206     1.571177902085   145.30222214   229.76610893
 Q    497 208 206     0.856329375883   170.71567878   228.08641832
 Q    256 255 254     2.174649397029   130.47179734   173.89713323
 Q    500 256 255     1.535350122936   136.74949621    35.36086903
 Q    500 256 255     0.840476055578   160.15506188    17.89172156
 Q    415 414 413     1.927070315271   154.87676663   164.59080256
 Q    503 415 414     1.644475600305   138.75560869    11.27278728
 Q    504 503 415     0.872582374335    22.17558958   180.28344094
 Q    372 371 189     2.050219500444   150.93586590    95.13467600
 Q    506 372 371     1.540194792875    67.83570143   176.86123620
 Q    506 372 371     0.837794724261    71.93640328   203.05404314
 Q    354 353 340     2.106205118216   127.85570536   291.02981109
 Q    509 354 353     1.517102501481    82.74000828   226.44607527
 Q    510 509 354     0.833906469576    25.94661487    37.56165074
 Q    509 354 353     2.403767875649   101.39416816    98.18976092
 Q    512 509 354     1.482767682410    78.99814976   201.35612269
 Q    512 509 354     0.814984662432    53.61190820   202.89529122
 Q    351 350 162     2.166956390886   142.46507299   222.15361693
 Q    515 351 350     1.674126637982    66.57000118   233.64076669
 Q    516 515 351     0.878692210049    21.73085103   292.01885567
 Q    468 467 387     2.465866987491   150.67536550    61.27729515
 Q    518 468 467     1.537107673522    82.81144159   147.04723909
 Q    518 468 467     0.821340367935    59.55335912   151.78723138
 Q    249 248 115     2.140327077808    91.54853834    93.96858823
 Q    521 249 248     1.601905115792   102.21969016   181.83013319
 Q    522 521 249     0.860755482120    21.79344126   163.99693719
 Q     91  89  25     2.672115266975   113.75476973   242.99071964
 Q    524  91  89     1.528070678994   118.92838281   339.90521283
 Q    524  91  89     0.835703296631   140.81928362   357.09334978
 Q    515 351 350     2.584008513918   102.73866283   353.75740123
 Q    527 515 351     1.510562809022    63.34977541    93.05441768
 Q    527 515 351     0.824803006784    38.87293877   103.92682292
 Q    424 423 422     2.189177927899    79.18344616   222.00009124
 Q    530 424 423     1.480878117875   133.64928134     7.32126603
 Q    530 424 423     0.812773031049   142.44093386   332.19618635
 Q    364 362 326     2.297868577617   124.22166505   234.42204966
 Q    533 364 362     1.528692251567   132.47415186    20.49410574
 Q    533 364 362     0.835104783845   155.42951915     3.79024772
 Q    299  90  89     2.692972335543   139.74079081     0.64422689
 Q    536 299  90     1.532514273996    56.78014742   156.51076975
 Q    537 536 299     0.848115558164    25.87975837    36.44502108
 Q    433 431  41     1.906147948088   126.32490969   287.36617991
 Q    539 433 431     1.565726668356   134.63289032   260.83317931
 Q    540 539 433     0.848233458430    23.99801840   182.90370379
 Q    246 245 161     2.672395928750   129.48579112   345.75030195
 Q    542 246 245     1.562497999999    47.49448068   136.89447460
 Q    543 542 246     0.858719977641    24.73974847     5.17300165
 Q    236 161 118     2.257343571546    52.98517684    62.82305737
 Q    545 236 161     1.532775260761    77.07359017   245.64067089
 Q    546 545 236     0.832406150866    25.47922843    40.92640282
 Q    239 183 182     2.294863830383    80.71912778   117.01386857
 Q    548 239 183     1.580885827630   109.39575969    14.33168049
 Q    548 239 183     0.840951841665   124.83605576   356.49617867
 Q    524  91  89     2.178875856950    57.57545936   219.72783572
 Q    551 524  91     1.559294712362    75.36179832   276.96575483
 Q    551 524  91     0.849646985518    59.07858131   298.00467226
 Q    541 540 539     2.129530464680   100.86542357   159.95628120
 Q    554 541 540     1.520032894381   107.14082633   326.63234089
 Q    555 554 541     0.831083629968    25.92992590   165.44781091
 Q    119  79  77     2.588242647048   132.12363668    40.14025245
 Q    557 119  79     1.565982119949    70.31343559    13.93318779
 Q    557 119  79     0.858020978765    51.91287024    32.91547287
 Q    237 236 161     2.280723569396   114.89868315    42.89305910
 Q    560 237 236     1.587734234688    78.66541740   233.64303326
 Q    560 237 236     0.855745289207    54.42310863   230.00588371
 Q    447 446 132     2.295669836889   148.27163580   105.11927702
 Q    563 447 446     1.622097407679    82.21207695    84.29646256
 Q    564 563 447     0.859883713068    20.34514427   325.45730339
 Q    487 485 360     2.065550774007   102.84065855   319.01985557
 Q    566 487 485     1.511919310016   144.79365163    97.21472662
 Q    566 487 485     0.813142054010   154.15590896   141.77573710
 Q    243 242 130     2.041029152168   143.50893617   284.09328090
 Q    569 243 242     1.571177902085    96.66686333   148.67122427
 Q    570 569 243     0.859185660960    24.50892590   309.36240027
 Q    134  37  35     1.971674415313    67.80281379   243.06284245
 Q    572 134  37     1.477193284577   114.55378988   114.53252136
 Q    572 134  37     0.808640834982   124.87739801    84.78234579
 Q    425 299  90     2.803194606159   143.59287233   230.35226231
 Q    575 425 299     1.540843924608    67.74271094    31.90358905
 Q    575 425 299     0.808331615118    91.88667517    25.97785463
 Q    259 258 257     2.087917622896    98.94890971    90.39543836
 Q    578 259 258     1.577783255077   117.09818022   216.68210993
 Q    578 259 258     0.842258867570   130.56009845   192.87290961
 Q    152 147 146     1.987385216811   126.38224036   189.82201353
 Q    581 152 147     1.643958636949    74.76217966   320.45652692
 Q    581 152 147     0.885042371867    66.61957035   298.39993078
 Q    484 482 444     1.913661412058   116.42570690    63.20923964
 Q    584 484 482     1.548063306199   160.03903937    52.10080309
 Q    584 484 482     0.857204759669   173.67039645   211.94297574
 Q    298 297 296     1.866413673332    98.57434791   259.72406827
 Q    587 298 297     1.532514273996   144.10113975    87.47214485
 Q    588 587 298     0.842140130857    26.21952763   201.66425375
 Q    213 212 176     2.283352797971   136.77598005   319.70778432
 Q    590 213 212     1.589056323734    76.20632718   163.76577168
 Q    591 590 213     0.851234397801    22.06368094   319.26567253
 Q    460 459 458     1.899499934193   129.89614415   120.49637114
 Q    593 460 459     1.479357968850   139.58888393   299.16687276
 Q    593 460 459     0.813080561814   166.36191347   313.33237736
 Q    138 137  64     2.170552924948    77.53519629   166.68040346
 Q    596 138 137     1.579430277030   156.38711964    30.78612243
 Q    597 596 138     0.860464990572    24.03613756   189.74421911
 Q    217 215 107     2.052851675110    91.05319327    98.35498313
 Q    599 217 215     1.564896162689   133.58023682   164.30557659
 Q    599 217 215     0.850764362206   151.05301244   193.23003690
 Q    234 233 122     2.432693979933   124.72809916   319.61978563
 Q    602 234 233     1.527154216181    94.05639725   182.76521271
 Q    603 602 234     0.821522975942    24.47029096   350.12811767
 Q    103 101  60     1.949974358806   117.89969988   239.74491228
 Q    605 103 101     1.529248181297   125.00933790   120.31997398
 Q    606 605 103     0.825408989532    24.13662272   184.12812102
 Q    399 398 138     2.070676218051   157.04979529    17.81457843
 Q    608 399 398     1.560288434874    67.02301080    13.63925185
 Q    609 608 399     0.830963296422    25.02785136   282.10222072
 Q     84  83  57     2.146951326882   148.72706988   308.11706909
 Q    611  84  83     1.556823689439    99.41034318   110.83093831
 Q    612 611  84     0.842258867570    22.70868750    37.63859501
 Q    201 200  97     2.299347733598   139.87468462   207.25676330
 Q    614 201 200     1.605272562526   169.62231082   111.63092536
 Q    615 614 201     0.870057469366    24.59126028   225.95783652
 Q    107  37  35     2.351446363411    67.00153610   313.56091300
 Q    617 107  37     1.515684663774    83.99264174    53.75221078
 Q    618 617 107     0.819878039711    26.33563778   315.85213527
 Q    505 504 503     1.985799587068   107.65764274   236.01768955
 Q    620 505 504     1.581929201956   145.81018223   243.55563157
 Q    621 620 505     0.846286003665    22.85049583   169.79951608
 Q    430 428 391     1.916272423222   118.98956212   235.17237505
 Q    623 430 428     1.462873883833   149.56551294   186.59221689
 Q    624 623 430     0.797872170213    26.99682760   188.49332066
 Q    432 431  41     2.651980392084   143.82404893    84.14381396
 Q    626 432 431     1.484890568358    66.59887351    54.11414700
 Q    626 432 431     0.827828484651    64.39984177    83.12228973
 Q    326 132 131     2.084922060893    96.18627325   216.34255778
 Q    629 326 132     1.580632784678    59.15617455   280.39254552
 Q    630 629 326     0.859127464350    24.03760597    92.91770590
 Q     81  80  82     2.357074457882    79.04039417    82.47942620
 Q    632  81  80     1.567226850204   153.77768128   315.69143906
 Q    632  81  80     0.849176071260   146.52688165   267.43117464
 Q    629 326 132     1.940592692968   155.34375262   113.14433861
 Q    635 629 326     1.709093326884    71.84558118   332.98197990
 Q    635 629 326     0.907138357694    64.64291985   353.69515897
 Q    463 462 461     2.026178669318   110.82482619   214.69844436
 Q    638 463 462     1.598937146982   117.69672804   170.59606882
 Q    638 463 462     0.851880273278   139.11776408   183.58968296
 Q    595 593 594     2.103449547767    92.85881599    88.73382101
 Q    641 595 593     1.476143624449   147.00790255   210.67682784
 Q    641 595 593     0.813510909577   166.21618900   260.65436268
 Q    106 104  84     2.144970862273    91.58038363    56.45830211
 Q    644 106 104     1.544959546396   149.20333047    53.80578315
 Q    644 106 104     0.836958780347   157.40040110     2.58867229
 Q    535 533 364     2.118419221967   115.54241856   253.43955992
 Q    647 535 533     1.540324641107   160.35379541   225.81929426
 Q    647 535 533     0.840832920383   159.15966235   148.28593953
 Q    315 314 168     2.486543786061   118.68349719   169.55167298
 Q    650 315 314     1.602778836895    61.58272512   180.72226967
 Q    651 650 315     0.873727646352    23.92161116    37.62104736
 Q    108 107  37     2.282345285008   175.28673270   146.91374550
 Q    653 108 109     1.604587174322    49.84319226   114.12643498
 Q    653 108 109     0.867525215772    52.52708897   144.55405691
 Q    340 338 173     1.863598669242   112.10914456   345.95826186
 Q    656 340 338     1.639207125412   153.50558441   137.44531246
 Q    657 656 340     0.871148666991    22.24633923   213.01480148

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.047716865206     0.00000000     0.00000000
 H      1   2   0     2.042653221635   113.24137209     0.00000000
 C      1   2   3     2.955232008593   106.71562908   238.07476304
 H      4   1   2     2.179666188060   108.18047983   119.29227273
 H      4   1   2     2.000790771029   102.66414093   240.71236433
 C      4   1   2     2.938083574209   117.33276653   358.61109707
 H      7   4   1     2.034683143297   112.38433498    54.90354736
 H      7   4   1     2.104140255531   106.09723292   301.04586345
 C      7   4   1     3.002762339598   111.00613273   180.01148041
 H     10   7   4     2.128019584148   112.95268436   331.54612524
 H     10   7   4     2.100998161579   105.98471971   220.27596687
 O     10   7   4     2.710950291761   111.28810178    95.58811362
 H     13  10   7     1.842749461142   113.50828548    67.48854889
 O      1   2   3     2.807626858161   111.66657862   118.22484949
 H     15   1   2     1.799213799608   104.74362274   274.54889371
 O     16  15   1     6.546339730501    87.97579110   224.80534717
 H     17  16  15     1.803179013893    45.84815302   115.08138097
 H     17  16  15     1.823561240752    79.77167412   336.29500870
 O      6   4   1     4.993348772874   145.41585447   166.64187612
 H     20   6   4     1.760896254469    98.88511560    75.78602776
 H     20   6   4     1.897269980818    71.76812126   331.78573509
 O     16  15   1     4.435384900322   148.89566379   316.78074351
 H     23  16  15     1.808814425488    98.04461820    98.62387892
 H     23  16  15     1.818167963098   120.07287545   210.22270956
 O     19  17  16     3.687242620124   153.53681259    11.48296071
 H     26  19  17     1.815809512688   103.53511278   107.45886809
 H     26  19  17     1.874642613922    87.29350088     1.65798310
 O     12  10   7     6.659696258611   146.35457392    29.02057601
 H     29  12  10     1.892181183149   121.77728944    69.25245215
 H     29  12  10     1.833034349904    21.69904868    79.03238075
 O     25  23  16     5.324368356982    80.56895671   148.49840668
 H     32  25  23     1.824050747979    48.47948420    19.82586687
 H     32  25  23     1.774029160470    53.44948332   210.87344137
 O     14  13  10     4.135392667440   139.41440142    42.21196188
 H     35  14  13     1.799709929164    94.51605749   295.77744747
 H     35  14  13     1.839646207558   101.92227857   185.32584505
 O     19  17  16     6.014259387435    85.52548245   125.14164868
 H     38  19  17     1.856265197809    30.60717510   307.25147954
 H     38  19  17     1.913201892837   108.48308875    21.43934081
 O     22  20   6     5.779874970125   100.84163375   210.09240623
 H     41  22  20     1.756225703217    51.16698044   333.40829597
 H     41  22  20     1.834008176860    78.65169129    89.61310107
 O     29  12  10     5.473555129871   104.45018108   177.42274742
 H     44  29  12     1.876261106615   121.54152290   157.24711421
 H     44  29  12     1.762720492804     8.54799361   146.86021065
 O     19  17  16     5.277379544120   121.76779553   239.80205426
 H     47  19  17     1.739882663532   148.74685797   192.56063260
 H     47  19  17     1.830695051684    45.74776878   147.22266580
 O     12  10   7     4.406507469235   158.27033664   199.61113600
 H     50  12  10     1.767676936992    84.20332983    19.88511462
 H     50  12  10     1.815121054080   142.31027418   137.73305270
 O      5   4   1     6.097025002892   168.33708899     9.28108637
 H     53   5   4     1.798816797441    58.82968273    73.21071166
 H     53   5   4     1.819934795202    90.76525747   189.48243747
 O     33  32  25     4.256794253758   128.91735413   200.19099736
 H     56  33  32     1.772418054077    98.27559157   216.51293528
 H     56  33  32     1.839646207558   105.64843247   327.28344936
 O     30  29  12     3.790396832745   154.09545797   268.97195640
 H     59  30  29     1.840810540717   106.73473410    71.15166245
 H     59  30  29     1.787565058347    92.45280217   321.26066538
 O      2   1   3     5.640761288471   149.10591914   318.86924955
 H     62   2   1     1.811181984650    83.71487880   226.35011026
 H     62   2   1     1.824931530107    70.29399688   120.54755578
 O     42  41  22     4.886358231714   116.95519661    89.02717861
 H     65  42  41     1.925017923681   172.75334873   139.78928578
 H     65  42  41     1.758460992839    67.40946810   246.24555728
 O     18  17  16     3.727936845016   150.49078949   200.62905757
 H     68  18  17     1.854918055815   109.17123848   169.18359543
 H     68  18  17     1.779355531074   124.71319982   299.32672371
 O     13  10   7     5.547561353788   103.52895679   179.88235091
 H     71  13  10     1.767272850362     7.83281645   210.01619434
 H     71  13  10     1.861548103416   103.59184188    47.92641534
 O     24  23  16     5.330133273798   109.94599198    61.69487607
 H     74  24  23     1.799412267845    57.60542659     6.32933583
 H     74  24  23     1.839646207558    89.43659752   110.60383818
 O     30  29  12     4.734471145484   126.48608630    86.86968593
 H     77  30  29     1.779455875387    65.92194205   214.41934962
 H     77  30  29     1.779957512099    93.43517517   322.04207031
 O     17  16  15     5.603061887440   107.63899352   210.95694887
 H     80  17  16     1.910306567461     5.46091195    78.59997792
 H     80  17  16     1.811379141564   122.18381048    84.91166777
 O     57  56  33     3.928358396493   154.34901255   340.56525956
 H     83  57  56     1.790957972246   114.64048062   115.52653527
 H     83  57  56     1.787265374354   111.18484612   233.33085963
 O     67  65  42     5.456205844321   104.60121220   106.61548091
 H     86  67  65     1.885374753958    58.10811969   137.15171129
 H     86  67  65     1.894067517167   121.60976172    45.34514532
 O     25  23  16     4.503340687412   157.17604596   134.60822383
 H     89  25  23     1.846234386539   117.82085561   127.48595295
 H     89  25  23     1.768080931269   120.89629040   262.27947513
 Q     42  41  22     8.583518031137   131.08579091   187.55576362
 Q     92  42  41     2.826514869505   149.85045809    86.12669924
 Q     92  42  41     1.559796938692   129.20417858    63.03593199
 Q     61  59  30     8.025553648782   122.57244211   260.08174607
 Q     95  61  59     2.802789410877    69.95610203   182.69049861
 Q     96  95  61     1.515791255982    28.48141057   260.78681190
 Q     77  30  29     3.706417328721    98.35473995    99.88240095
 Q     98  77  30     3.010363981038   137.26716867   214.29341551
 Q     98  77  30     1.591414213705   158.48095731   197.26730858
 Q     60  59  30     4.863246094523   127.89554944   244.63886747
 Q    101  60  59     3.098517045201   105.27512425    42.68007380
 Q    101  60  59     1.660165009839   115.49890564    21.17560279
 Q     84  83  57    10.159734316790   152.09871234   104.77402020
 Q    104  84  83     2.915633705071    47.71357734   177.95777940
 Q    104  84  83     1.571656948736    33.48902105   207.17793131
 Q     37  35  14     8.547037231704   135.45978454    93.69975591
 Q    107  37  35     2.971800886381   155.74341506   157.52825661
 Q    108 107  37     1.615688216691    23.22494607    52.17454153
 Q     97  96  95    13.108598546157    96.96786153   178.63361433
 Q    110  97  96     3.042576447643    95.68625626   132.94511271
 Q    110  97  96     1.623625597407   106.26428135   153.33951777
 Q     82  80  17     4.949928305121    91.93548831    94.09466433
 Q    113  82  80     2.830176405055   121.02935457    93.51639261
 Q    114 113  82     1.575288218729    27.80658378   265.12384920
 Q     40  38  19    12.438102191691    93.35089265   187.18320065
 Q    116  40  38     2.903605866998    16.82321330   149.94810678
 Q    116  40  38     1.559911406599    40.45522266   123.73978229
 Q     79  77  30     9.415654094740   119.58971744   207.61282705
 Q    119  79  77     2.826451697986    20.91370369   227.99883044
 Q    120 119  79     1.579476467711    26.56043193   140.33531402
 Q     92  42  41     4.543877827159    79.79298623   264.31727074
 Q    122  92  42     2.970238330447    86.20416376   327.13340319
 Q    123 122  92     1.580154597173    24.57959734   345.26349722
 Q     66  65  67    10.797135111114   104.68628088   148.13903252
 Q    125  66  65     2.835156062042    26.04208136   310.00733553
 Q    126 125  66     1.551072660131    26.01126358   339.42625619
 Q     45  44  29     5.496569843586   155.86091660   264.61061389
 Q    128  45  44     2.830933372858    51.94090634   128.25733573
 Q    129 128  45     1.546576620814    26.12277194   352.39580078
 Q    114 113  82     6.496069300632    90.63993091    78.40265420
 Q    131 114 113     2.895292326388    88.35600171   314.73922945
 Q    132 131 114     1.598690439447    25.80592786   103.18218338
 Q     37  35  14     9.015459364943    97.62807606   211.47608593
 Q    134  37  35     3.002821802004    99.46776878   122.28210947
 Q    134  37  35     1.617896950760    79.67891477   134.74536339
 Q     64  62   2     4.644653143848   151.61483117   190.92396958
 Q    137  64  62     2.872756671612    93.20503811    55.29775656
 Q    138 137  64     1.564483255226    24.43799300    49.02661155
 Q    117 116  40     3.754615246090   152.97898029   346.45584039
 Q    140 117 116     2.935955783391    88.94195300   103.57223900
 Q    140 117 116     1.590965359031    71.22412140    88.61153554
 Q     32  25  23     7.056628071847   100.47426609   117.33789364
 Q    143  32  25     3.069336444640   144.89131608   265.72298596
 Q    144 143  32     1.629224512260    22.52438466    81.29882423
 Q     74  24  23    10.888070013737   154.32132114     1.41099176
 Q    146  74  24     2.736386084056    65.16485963   297.68272820
 Q    147 146  74     1.513315530715    28.87860555   136.54217091
 Q    142 140 117     6.563881507477   101.00029841   244.31007517
 Q    149 142 140     2.718579746263    15.27590571    68.84283406
 Q    149 142 140     1.511544672913    42.71021610    60.26655988
 Q    147 146  74     5.580422386865   155.65961521   271.20966108
 Q    152 147 146     2.861671878424    96.76532822   302.04239514
 Q    153 152 147     1.587707367728    26.13769057    99.06408231
 Q    126 125  66     9.782230806611    92.25586520   156.58592686
 Q    155 126 125     2.737756022224    38.72043664    56.51981207
 Q    156 155 126     1.516262364387    26.34597774   160.50398404
 Q     76  74  24     4.829017565746   129.98037043   108.30142721
 Q    158  76  74     2.851045042983    55.84194063   243.00223247
 Q    158  76  74     1.534406420413    45.61336255   211.57659439
 Q    118 116  40     6.722141283437   137.44762427   229.84195322
 Q    161 118 116     2.869211707871    27.65414892   345.75471090
 Q    161 118 116     1.518968402185    48.33456889   320.07550817
 Q     91  89  25     7.364042345282   155.90676740   119.99000940
 Q    164  91  89     3.048087834930   110.25437468    24.57122036
 Q    164  91  89     1.603151702311   127.25746243    39.85960028
 Q    134  37  35     4.712243458649   133.23443803    20.70487048
 Q    167 134  37     2.784125246424   148.08892090   321.77030386
 Q    167 134  37     1.530794813793   133.88592924   355.12178466
 Q    126 125  66     4.774242641114   125.11675458    69.66986185
 Q    170 126 125     2.768174665590   104.52532857   199.39089795
 Q    171 170 126     1.564026671748    28.53594090   343.61235279
 Q    169 167 134     6.239559778026   115.51701726    84.52080039
 Q    173 169 167     2.916123583464    44.71075795   104.81886813
 Q    173 169 167     1.572679090878    69.72077156   101.15998201
 Q     71  13  10     3.253403794285   162.81319858   248.11993713
 Q    176  71  13     2.859799423942   140.95171140   155.18735031
 Q    176  71  13     1.562656120874   160.54914876   121.44508586
 Q     74  24  23     3.812987853312   132.27597226   222.39916182
 Q    179  74  24     2.795070410008   142.59464015   200.86106797
 Q    179  74  24     1.503015512631   169.06522713   219.32572910
 Q    177 176  71     4.193914980955   151.10601654   341.90584949
 Q    182 177 176     2.993769962556    73.08788635    92.96443462
 Q    183 182 177     1.612590906567    23.44407808   319.32665885
 Q    153 152 147     6.249310324774    91.87209991   193.14755418
 Q    185 153 152     2.922973260309    66.23548089   188.39116275
 Q    185 153 152     1.579024219608    74.00129690   163.39476925
 Q     70  68  18     4.790036413208   121.80274826     1.91486168
 Q    188  70  68     3.026690054912    55.16744800   134.48987401
 Q    189 188  70     1.608044796022    22.80215991    70.53716397
 Q    134  37  35     4.170989892631   152.61874474   236.84092331
 Q    191 134  37     3.036819883384    92.11980112   110.56082636
 Q    191 134  37     1.602928934061    76.41059600   127.02796857
 Q    159 158  76     3.766817225869   101.42097988   188.27593462
 Q    194 159 158     2.977263374062   104.19850483   173.71470643
 Q    194 159 158     1.617455445239    85.31673947   189.51629746
 Q     62   2   1     7.207094402460   165.78973060   158.12214735
 Q    197  62  63     2.848288108975    38.39642684   210.90137058
 Q    198 197  62     1.538241716067    25.38977992    96.28688519
 Q     97  96  95     6.541455633581   104.72584151   213.00363104
 Q    200  97  96     2.684275986275    18.89426071   231.21603214
 Q    200  97  96     1.521317565980    47.78642762   224.29324282
 Q     77  30  29     4.784404431113   145.52368014   218.06807227
 Q    203  77  30     2.965906956170   123.61082912   193.71719536
 Q    203  77  30     1.598355342757   113.89468702   218.26396681
 Q    178 176  71     3.846788085136    92.64225275   291.83204441
 Q    206 178 176     3.143200287138   146.51398499   296.64676402
 Q    206 178 176     1.641561922158   168.25740571   304.12302019
 Q    110  97  96     6.261840726395   118.01185130    46.69626520
 Q    209 110  97     2.891033951322    41.67647248   304.66893668
 Q    210 209 110     1.579476467711    24.72243025   214.35219394
 Q    176  71  13     5.773136535394    80.42138411   229.62585853
 Q    212 176  71     2.824871950884    84.09285966   298.94036920
 Q    212 176  71     1.543803319203   102.76384180   283.59306543
 Q    107  37  35     5.011374137205    75.37923665    54.94244107
 Q    215 107  37     2.878965359796    95.33006187   236.87609337
 Q    215 107  37     1.567561715215   112.79554037   254.01200558
 Q    154 153 152     3.925675790054   105.51603009   236.67160163
 Q    218 154 153     2.826957030614   171.87727329   226.10159457
 Q    218 154 153     1.542414798473   151.69156349   293.69163489
 Q     58  56  33     7.241227367188   140.10026148   325.09217414
 Q    221  58  56     3.003475810780   107.08530155   252.55118049
 Q    222 221  58     1.625713721352    22.80895295   130.86784718
 Q    216 215 107     8.360965093660   110.45110201   284.91423254
 Q    224 216 215     2.888624266799    85.62432710   193.22082300
 Q    225 224 216     1.578006187482    25.96525983   283.87696078
 Q    213 212 176     7.321926742951   167.53760037   160.34632613
 Q    227 213 214     2.823291319850    83.17915328   233.57006144
 Q    228 227 213     1.563569954941    27.45869442   232.59271619
 Q     38  19  17     4.163277256793   115.16828645   229.45613193
 Q    230  38  19     2.822089448176   121.75422847   246.51157858
 Q    231 230  38     1.565966232140    26.40722473   143.70273358
 Q    122  92  42     4.530221822103   139.63293099   251.62734412
 Q    233 122  92     2.975043572546   109.89303568    49.50993738
 Q    234 233 122     1.619772006655    24.48223500   136.46804593
 Q    161 118 116     8.796670078949   157.70055226   342.32168896
 Q    236 161 118     2.959699664592    81.67661251   207.38221928
 Q    236 161 118     1.622745583469   106.98487921   203.35240621
 Q    183 182 177     4.745470695450   124.98642757   124.42883865
 Q    239 183 182     2.789699204586    60.18489238   337.12893158
 Q    240 239 183     1.522490788616    25.18500965   350.71687657
 Q    130 129 128     3.411989368036    96.81704238   243.06418037
 Q    242 130 129     2.974023108229   152.68926210   235.23886635
 Q    243 242 130     1.555211313779    22.38487356   192.97272531
 Q    161 118 116     4.929324449531    78.67272090   114.84252384
 Q    245 161 118     3.031405813709    93.76820661    73.16929386
 Q    246 245 161     1.660702680290    25.52908511   209.41132268
 Q    115 114 113     6.589076965958   107.49928294   203.34330110
 Q    248 115 114     2.803235314262    19.84729017   175.45090277
 Q    249 248 115     1.523194288441    25.66739674   176.21170033
 Q     90  89  25     4.909288823079   116.22809873   235.66117879
 Q    251  90  89     2.831122583185    95.92701416    48.43927817
 Q    252 251  90     1.520025975177    24.20785736   262.61791478
 Q    244 243 242     3.657047307839   117.34164945   231.72198728
 Q    254 244 243     3.178393522822   136.79394217   173.88474356
 Q    255 254 244     1.646991459779    19.91820703   181.52563811
 Q    187 185 153     3.159518114059    92.92542503   307.78356711
 Q    257 187 185     2.732337497250   149.38135377   255.61860396
 Q    258 257 187     1.509298603649    28.77636596   170.44046768
 Q    152 147 146     4.166235454756    58.58581006    91.19732169
 Q    260 152 147     2.840001249219   140.99888722   319.74649245
 Q    260 152 147     1.561169999643   115.93587871   328.70222122
 Q    222 221  58     4.529867084042   162.81523100   212.22809143
 Q    263 222 221     2.920528791338    65.16984787   167.18525194
 Q    263 222 221     1.571543336349    54.61379535   143.17180551
 Q     94  92  42     3.733488646403    96.97389731   266.73862160
 Q    266  94  92     3.070615989194   165.20897544     6.69827075
 Q    267 266  94     1.666391321415    22.89309079   224.13680414
 Q    154 153 152     3.914151564213   101.97249310   115.06867443
 Q    269 154 153     2.901145079347   157.85978238    71.23932035
 Q    270 269 154     1.582525761932    24.99935866   202.05891042
 Q    237 236 161     4.538884574916   114.61546012   296.29564708
 Q    272 237 236     2.863917207822   148.50346270    16.34794032
 Q    273 272 237     1.570293057577    25.52776781   116.22646278
 Q    204 203  77     4.383635149592    80.20630789   336.81975790
 Q    275 204 203     3.050898320296    68.83975822   241.59796277
 Q    276 275 204     1.619661769338    21.60769396   182.50310165
 Q    122  92  42     4.909216081559   152.02762134   103.88889369
 Q    278 122  92     2.967592130713    59.35904178    95.90382731
 Q    279 278 122     1.572565552337    23.87443277    25.13511458
 Q     32  25  23     3.954181380310   131.08179291   122.71090646
 Q    281  32  25     3.071429967279   163.48268166   150.55118651
 Q    281  32  25     1.652727295216   167.60770981    44.56962670
 Q    236 161 118     7.611750248198   107.36489283    59.42674479
 Q    284 236 161     2.894182049991   133.77670966   141.87842705
 Q    284 236 161     1.583202585298   139.87866484   104.43040989
 Q    197  62  63     4.243182156981   157.64917979    75.04310910
 Q    287 197  62     2.741340711032    83.72188894    11.50780386
 Q    287 197  62     1.511899010407    56.58528055    10.88974212
 Q    244 243 242     3.585005221133   104.39336431   116.38560760
 Q    290 244 243     3.027397887020   141.77900707   105.09199992
 Q    290 244 243     1.651105967241   164.24757911    87.11103022
 Q    274 273 272     4.686558911287    90.69786278    78.37746761
 Q    293 274 273     2.812963831887   117.26728247   317.47193255
 Q    293 274 273     1.549344958270   129.14860031   343.80318668
 Q    258 257 187     5.033380539753   153.88018482   108.79209261
 Q    296 258 257     2.918510563112   122.58522367   185.45305571
 Q    297 296 258     1.578911137342    23.31735469   258.88068927
 Q     90  89  25     5.346188532944   164.35745210   331.21460380
 Q    299  90  89     2.815501692229    85.32829477   211.06904187
 Q    300 299  90     1.545421683291    27.00416964    23.81271389
 Q     32  25  23     3.435925395687   149.40050362   285.97506037
 Q    302  32  25     2.977263374062   155.23746360    82.19983584
 Q    303 302  32     1.625274339257    25.05662597   145.65889825
 Q    190 189 188     3.888751517882   121.94442408   145.38929987
 Q    305 190 189     2.913489518624   161.66433096   162.01382628
 Q    306 305 190     1.581171246053    25.21461247   163.09937644
 Q    149 142 140     4.266095985646   161.10374770   249.37024294
 Q    308 149 142     2.789187121758    77.04140652   288.35797341
 Q    309 308 149     1.548768629358    27.33431583    62.89921017
 Q    177 176  71     6.517391203413   118.85120786   196.20546153
 Q    311 177 176     2.925659817181    74.19930852   141.92680627
 Q    312 311 177     1.598355342757    24.50818741   164.95965528
 Q    168 167 134     4.571653334058   139.48383911   276.80312229
 Q    314 168 167     3.036467086138    76.93410266   116.44827760
 Q    314 168 167     1.613365791551    65.47608970    99.17998715
 Q    247 246 245     3.879511562571   104.73888136   259.29564887
 Q    317 247 246     3.051307966461   140.95796860   344.65723705
 Q    317 247 246     1.625054603660   157.12701725    15.86985270
 Q    113  82  80     4.492105988434   124.52024907   223.35919833
 Q    320 113  82     2.943790600354    84.36041679   194.31474432
 Q    321 320 113     1.625274339257    25.51710954   189.43807370
 Q    287 197  62     3.966939818545    66.43012658   105.63667525
 Q    323 287 197     2.867032803713   116.51853186   106.31378298
 Q    324 323 287     1.579815568828    25.76106102   178.30214976
 Q    132 131 114     5.667319866422   142.02025617   135.05318325
 Q    326 132 131     2.811376505797    80.83303695   342.66518103
 Q    327 326 132     1.559453484556    26.48059817   110.49212973
 Q    214 212 176     3.606952107031   112.58254873   216.03127242
 Q    329 214 212     2.934495835124   137.56643451   180.08158288
 Q    329 214 212     1.611040018478   160.21773084   200.14416629
 Q     59  30  29     3.595995407253   126.68781866   219.45605316
 Q    332  59  30     2.936928679046   155.66173675   245.47295697
 Q    332  59  30     1.563912505050   173.37036864   156.07601513
 Q    233 122  92     4.415696009552    96.97344301   322.86970517
 Q    335 233 122     2.835156062042    67.33334027    19.05900221
 Q    335 233 122     1.561627418346    66.12668292   350.13024157
 Q    173 169 167     5.902967261462   112.00906177    15.70781657
 Q    338 173 169     2.672543138835   109.80211678   304.07584318
 Q    338 173 169     1.493122832477    95.17918288   278.50727580
 Q    215 107  37     4.221878259949    82.12748059    85.38632320
 Q    341 215 107     2.863979552956    69.13784580   252.10120877
 Q    341 215 107     1.584329981713    54.88968378   276.12558898
 Q    169 167 134     4.084650797575    99.73264201     1.60017604
 Q    344 169 167     2.789763208330   150.51493402   302.96660853
 Q    345 344 169     1.525419897462    27.08387195   175.64382510
 Q    312 311 177     4.247556225865   168.49769652    47.05932423
 Q    347 312 313     2.849980180081    81.64275708   150.19379009
 Q    347 312 313     1.569041782531    61.93960683   166.78172057
 Q    162 161 118     8.879078884365   114.06457192   144.08734395
 Q    350 162 161     2.896463823091   107.10327878   311.58774579
 Q    350 162 161     1.581735768633    91.37978201   293.32781731
 Q    340 338 173     6.597580367071   143.00744703   267.51913827
 Q    353 340 338     2.852297313893   107.16269618   153.97457161
 Q    354 353 340     1.529277730700    27.83926454    81.84302006
 Q    277 276 275     4.980674278797    96.73171170   196.29650557
 Q    356 277 276     2.648921543916   167.68350848   300.06100709
 Q    356 277 276     1.506693708848   143.52977395   344.18117832
 Q    286 284 236     3.339847032503   130.16326241   302.03505074
 Q    359 286 284     3.052946001455   148.32674960   304.54065134
 Q    360 359 286     1.635786936161    24.55317687   174.52207578
 Q    326 132 131     6.409431796233    98.03841664   125.74614883
 Q    362 326 132     2.837548227362    54.50913881   151.07041736
 Q    362 326 132     1.576194729072    54.47770186   118.62740687
 Q    178 176  71     3.642517588893   118.77628228   194.27572647
 Q    365 178 176     3.010186037253   130.46624491    71.98638018
 Q    366 365 178     1.630429600656    22.75299574   161.01771345
 Q    323 287 197     5.454078317553    97.97509826   254.33713991
 Q    368 323 287     2.993710320358    83.44951712    56.97807743
 Q    369 368 323     1.635459440358    25.45971914   234.32444715
 Q    189 188  70     4.667814814694   102.17105037   179.87538085
 Q    371 189 188     2.977503253479    70.23213012    87.49282573
 Q    372 371 189     1.596119566949    24.53074929   230.02740229
 Q    106 104  84     4.062076106842   117.05670491   350.82526661
 Q    374 106 104     2.912692704494    88.47628147   332.56922494
 Q    375 374 106     1.588044711271    25.24085834   169.47044070
 Q     37  35  14     4.324377209760   150.49964878    79.43698112
 Q    377  37  35     2.894367125633    87.43590439   114.36102717
 Q    378 377  37     1.573019657329    25.75382268    47.87957751
 Q    294 293 274     4.135781240866    75.25984541   274.26397669
 Q    380 294 293     2.859237448482    82.83534880   323.75662119
 Q    380 294 293     1.590291839481    98.21287246   347.31439894
 Q    312 311 177     4.166364024414    82.91687295   251.83302272
 Q    383 312 311     2.880391465076    98.28420159    81.33635038
 Q    383 312 311     1.594216692214   122.13682822    90.82856527
 Q     94  92  42     3.981541301048   114.09557556   330.90067305
 Q    386  94  92     2.822215985086   133.49027460    65.97648237
 Q    386  94  92     1.580832435739   159.13884841    47.95688099
 Q    157 156 155     4.669115201492   124.92558720   250.01806963
 Q    389 157 156     3.104331753293   152.43708039    23.78925970
 Q    389 157 156     1.637641508628   172.77688553    47.06197320
 Q     86  67  65     3.721657180712    90.88068742   302.35264469
 Q    392  86  67     3.059139188616   109.85453989    51.06528013
 Q    392  86  67     1.661884942970   131.63547984    39.79100746
 Q    180 179  74     4.852182346488   133.19434569     9.62966763
 Q    395 180 179     3.032877984612    64.12203467   165.87040388
 Q    396 395 180     1.641996945863    23.49719143    21.71993824
 Q    138 137  64     5.692343210954   104.40636260   231.63860421
 Q    398 138 137     2.827399122575   112.72825113    30.07091551
 Q    399 398 138     1.541372587071    26.67464182   173.98734223
 Q    381 380 294     4.608181549947   159.91336452   201.82585344
 Q    401 381 380     3.023620867639    61.79623143   179.19016806
 Q    402 401 381     1.609376694204    22.28289403   318.90639922
 Q    320 113  82     3.810177158655    63.26569034   325.33425115
 Q    404 320 113     2.856738442237    64.58757956    90.52931682
 Q    405 404 320     1.562541854038    25.27731424   274.20350756
 Q    376 375 374     3.739461964452    78.91582282   128.26886416
 Q    407 376 375     2.966930212007   128.64972970   116.74907096
 Q    408 407 376     1.574834767879    23.57594448   191.15455094
 Q     60  59  30     3.584556942939   154.48085580   104.97263399
 Q    410  60  59     2.879523485106   106.14846934   201.74250285
 Q    411 410  60     1.551533055707    26.59544705   350.06675958
 Q    304 303 302     4.406710066348   107.61403316   162.85567659
 Q    413 304 303     2.803744831295   174.03489601   275.37783155
 Q    414 413 304     1.553143365487    28.09806627    45.32783908
 Q    334 332 333     3.450859312219    88.37334182   259.12674731
 Q    416 334 332     2.947791058881   141.44798969     6.63735023
 Q    417 416 334     1.590740884200    24.92497902   173.06420494
 Q    226 225 224     6.034975841969   134.08972761   190.51868144
 Q    419 226 225     2.868091335336    32.69303419    74.52573253
 Q    420 419 226     1.565966232140    25.80339193   167.13509255
 Q    394 392  86     3.939070553065   119.37854556   185.22416127
 Q    422 394 392     2.834211230455   118.41175768   347.55907980
 Q    423 422 394     1.574494594040    25.96284700   171.94905483
 Q    299  90  89     4.823097926904   105.14688597   118.95462870
 Q    425 299  90     2.619640308099   105.77215658   127.82603974
 Q    426 425 299     1.480513293361    28.28403416   287.27533673
 Q    391 389 390     4.253605203340   100.50069160   135.64213654
 Q    428 391 389     2.932121868784   122.34955839   276.72134705
 Q    428 391 389     1.588943943909   146.17527720   275.90361351
 Q     41  22  20     4.095172133291   153.45999234   332.03461790
 Q    431  41  22     2.799410980538   164.58635153   203.64316542
 Q    431  41  22     1.510599366584   147.58572295   145.91330701
 Q    172 171 170     4.022010282789    94.91095864   108.59887307
 Q    434 172 171     3.139790065577   133.25454735   326.34076424
 Q    435 434 172     1.667355389371    20.85992562   102.88114763
 Q    331 329 214     3.785022854655   119.66031328   153.76899181
 Q    437 331 329     3.048556429089   151.42793497    88.36575941
 Q    437 331 329     1.624505134632   165.78289350   141.16779958
 Q    341 215 107     4.975293991168   129.41891791    68.24768495
 Q    440 341 215     2.984750493642    92.49602779   287.81200052
 Q    441 440 341     1.590291839481    24.90348055   216.89642599
 Q    417 416 334     4.428334402338   115.79373100   102.46273512
 Q    443 417 416     3.031935877581   109.62224692   308.48636167
 Q    444 443 417     1.619992458783    22.08513708   232.20312199
 Q    132 131 114     4.347602363426   146.38682833   305.32356192
 Q    446 132 131     2.888809698508    77.96540733   359.42658082
 Q    447 446 132     1.588494391221    25.47224107   320.43958911
 Q    339 338 173     5.597609963668   149.82154947    97.48967636
 Q    449 339 338     2.923461908828   112.80692258   242.31384126
 Q    449 339 338     1.578798046976   134.43590152   255.45661361
 Q    353 340 338     4.361175134911    91.92247054    37.17481246
 Q    452 353 340     3.046505797520    73.18486000   314.20160402
 Q    453 452 353     1.642649265407    23.14157250   347.65257133
 Q    418 417 416     5.664956441305    95.52363281   110.69162005
 Q    455 418 417     2.862732392318   147.19627817   335.89149244
 Q    455 418 417     1.575854848803   119.08508694   339.13140633
 Q    216 215 107     4.004837526195   165.20324667   322.24132983
 Q    458 216 217     2.809597635915    79.65903369   159.04389436
 Q    459 458 216     1.562084703105    26.67416627    43.46664666
 Q    433 431  41     4.277089426771   145.59769643    15.30625210
 Q    461 433 431     3.064096380117   156.53881794   300.28378764
 Q    462 461 433     1.636223495266    21.47177804   178.13779807
 Q    116  40  38     5.339370946714   111.98034231   338.66197832
 Q    464 116  40     2.985229029938   114.60359072    87.78599849
 Q    465 464 116     1.619882236469    25.73742724   353.79627489
 Q    387 386  94     4.546117110002   152.05934217   293.72267438
 Q    467 387 386     2.916307266646    66.11893373   167.35169033
 Q    467 387 386     1.587594903951    45.84835914   150.43386487
 Q    110  97  96     4.263584005221    42.51352000   337.62968179
 Q    470 110  97     2.918632919702    89.83886395   193.01172116
 Q    470 110  97     1.612037189246    64.41368386   183.07870861
 Q    155 126 125     4.827242436314   123.41005711   239.41676301
 Q    473 155 126     2.929867866204    50.85129148   319.42620797
 Q    473 155 126     1.610042230118    32.66898188   347.96673814
 Q    273 272 237     3.894257457612    91.21090903    51.35929132
 Q    476 273 272     2.847096789450   113.34065350   231.83110972
 Q    476 273 272     1.588269567161   140.41355127   225.92804447
 Q    335 233 122     6.375550625859   110.88954153   131.38201731
 Q    479 335 233     2.669334321062   152.75650683   351.98551905
 Q    479 335 233     1.468281940474   141.76372085   302.03063506
 Q    444 443 417     5.974523907966   116.44754804    70.17653200
 Q    482 444 443     3.012498486611    52.62557331   120.91908238
 Q    482 444 443     1.604042465932    46.59657698   149.01485456
 Q    360 359 286     4.849311210641   131.90638439    59.29280643
 Q    485 360 359     2.787714359650   147.43492290    19.39210524
 Q    485 360 359     1.547846056750   127.81506009    46.15932755
 Q    120 119  79     4.181422086688   105.07757799   284.45655024
 Q    488 120 119     2.969817501843    82.56469571     6.32370929
 Q    489 488 120     1.618338335832    23.96946341   102.38554089
 Q     50  12  10     3.927631091067   115.60000081   268.63388613
 Q    491  50  12     3.044101872210   155.27412223   172.67924739
 Q    492 491  50     1.633820976657    22.86397874   177.52038918
 Q    352 350 162     4.063482460320   128.27546860   326.93667690
 Q    494 352 350     2.754142129907   142.38899918   332.39084706
 Q    495 494 352     1.543224920726    27.42851699   183.40406322
 Q    208 206 207     3.877117541014   132.24455411   180.98365027
 Q    497 208 206     2.969095942609   145.30222214   229.76610893
 Q    497 208 206     1.618228000850   170.71567878   228.08641832
 Q    256 255 254     4.109491797682   130.47179734   173.89713323
 Q    500 256 255     2.901391252032   136.74949621    35.36086903
 Q    500 256 255     1.588269567161   160.15506188    17.89172156
 Q    415 414 413     3.641635136672   154.87676663   164.59080256
 Q    503 415 414     3.107608518493   138.75560869    11.27278728
 Q    504 503 415     1.648941716780    22.17558958   180.28344094
 Q    372 371 189     3.874353370264   150.93586590    95.13467600
 Q    506 372 371     2.910546351426    67.83570143   176.86123620
 Q    506 372 371     1.583202585298    71.93640328   203.05404314
 Q    354 353 340     3.980150855292   127.85570536   291.02981109
 Q    509 354 353     2.866908244886    82.74000828   226.44607527
 Q    510 509 354     1.575854848803    25.94661487    37.56165074
 Q    509 354 353     4.542462974493   101.39416816    98.18976092
 Q    512 509 354     2.802024839984    78.99814976   201.35612269
 Q    512 509 354     1.540097815343    53.61190820   202.89529122
 Q    351 350 162     4.094954122924   142.46507299   222.15361693
 Q    515 351 350     3.163640859288    66.57000118   233.64076669
 Q    516 515 351     1.660487633002    21.73085103   292.01885567
 Q    468 467 387     4.659813289036   150.67536550    61.27729515
 Q    518 468 467     2.904712541305    82.81144159   147.04723909
 Q    518 468 467     1.552108358132    59.55335912   151.78723138
 Q    249 248 115     4.044632014074    91.54853834    93.96858823
 Q    521 249 248     3.027161961374   102.21969016   181.83013319
 Q    522 521 249     1.626592129479    21.79344126   163.99693719
 Q     91  89  25     5.049566052852   113.75476973   242.99071964
 Q    524  91  89     2.887635096573   118.92838281   339.90521283
 Q    524  91  89     1.579250359848   140.81928362   357.09334978
 Q    515 351 350     4.883068419026   102.73866283   353.75740123
 Q    527 515 351     2.854550017138    63.34977541    93.05441768
 Q    527 515 351     1.558651797257    38.87293877   103.92682292
 Q    424 423 422     4.136946742154    79.18344616   222.00009124
 Q    530 424 423     2.798454080500   133.64928134     7.32126603
 Q    530 424 423     1.535918437719   142.44093386   332.19618635
 Q    364 362 326     4.342342303439   124.22166505   234.42204966
 Q    533 364 362     2.888809698508   132.47415186    20.49410574
 Q    533 364 362     1.578119334594   155.42951915     3.79024772
 Q    299  90  89     5.088980200403   139.74079081     0.64422689
 Q    536 299  90     2.896032274177    56.78014742   156.51076975
 Q    537 536 299     1.602706134848    25.87975837    36.44502108
 Q    433 431  41     3.602097592622   126.32490969   287.36617991
 Q    539 433 431     2.958794603769   134.63289032   260.83317931
 Q    540 539 433     1.602928934061    23.99801840   182.90370379
 Q    246 245 161     5.050096426744   129.48579112   345.75030195
 Q    542 246 245     2.952693304797    47.49448068   136.89447460
 Q    543 542 246     1.622745583469    24.73974847     5.17300165
 Q    236 161 118     4.265761140390    52.98517684    62.82305737
 Q    545 236 161     2.896525467687    77.07359017   245.64067089
 Q    546 545 236     1.573019657329    25.47922843    40.92640282
 Q    239 183 182     4.336664154065    80.71912778   117.01386857
 Q    548 239 183     2.987441263217   109.39575969    14.33168049
 Q    548 239 183     1.589168672564   124.83605576   356.49617867
 Q    524  91  89     4.117478649449    57.57545936   219.72783572
 Q    551 524  91     2.946639968436    75.36179832   276.96575483
 Q    551 524  91     1.605600113141    59.07858131   298.00467226
 Q    541 540 539     4.024229372087   100.86542357   159.95628120
 Q    554 541 540     2.872445884932   107.14082633   326.63234089
 Q    555 554 541     1.570520455024    25.92992590   165.44781091
 Q    119  79  77     4.891069771057   132.12363668    40.14025245
 Q    557 119  79     2.959277337321    70.31343559    13.93318779
 Q    557 119  79     1.621424667024    51.91287024    32.91547287
 Q    237 236 161     4.309942933338   114.89868315    42.89305910
 Q    560 237 236     3.000382877011    78.66541740   233.64303326
 Q    560 237 236     1.617124236995    54.42310863   230.00588371
 Q    447 446 132     4.338187285623   148.27163580   105.11927702
 Q    563 447 446     3.065319863058    82.21207695    84.29646256
 Q    564 563 447     1.624944724718    20.34514427   325.45730339
 Q    487 485 360     3.903325278582   102.84065855   319.01985557
 Q    566 487 485     2.857113432518   144.79365163    97.21472662
 Q    566 487 485     1.536615790054   154.15590896   141.77573710
 Q    243 242 130     3.856986128947   143.50893617   284.09328090
 Q    569 243 242     2.969095942609    96.66686333   148.67122427
 Q    570 569 243     1.623625597407    24.50892590   309.36240027
 Q    134  37  35     3.725924670201    67.80281379   243.06284245
 Q    572 134  37     2.791490754719   114.55378988   114.53252136
 Q    572 134  37     1.528109718821   124.87739801    84.78234579
 Q    425 299  90     5.297270105726   143.59287233   230.35226231
 Q    575 425 299     2.911773032625    67.74271094    31.90358905
 Q    575 425 299     1.527525377964    91.88667517    25.97785463
 Q    259 258 257     3.945592497461    98.94890971    90.39543836
 Q    578 259 258     2.981578250782   117.09818022   216.68210993
 Q    578 259 258     1.591638593574   130.56009845   192.87290961
 Q    152 147 146     3.755613782377   126.38224036   189.82201353
 Q    581 152 147     3.106631599329    74.76217966   320.45652692
 Q    581 152 147     1.672487699745    66.61957035   298.39993078
 Q    484 482 444     3.616295981843   116.42570690    63.20923964
 Q    584 484 482     2.925415686689   160.03903937    52.10080309
 Q    584 484 482     1.619882236469   173.67039645   211.94297574
 Q    298 297 296     3.527010695203    98.57434791   259.72406827
 Q    587 298 297     2.896032274177   144.10113975    87.47214485
 Q    588 587 298     1.591414213705    26.21952763   201.66425375
 Q    213 212 176     4.314911455287   136.77598005   319.70778432
 Q    590 213 212     3.002881263234    76.20632718   163.76577168
 Q    591 590 213     1.608599887618    22.06368094   319.26567253
 Q    460 459 458     3.589534667027   129.89614415   120.49637114
 Q    593 460 459     2.795581415161   139.58888393   299.16687276
 Q    593 460 459     1.536499586644   166.36191347   313.33237736
 Q    138 137  64     4.101750587333    77.53519629   166.68040346
 Q    596 138 137     2.984690671211   156.38711964    30.78612243
 Q    597 596 138     1.626043180008    24.03613756   189.74421911
 Q    217 215 107     3.879327459518    91.05319327    98.35498313
 Q    599 217 215     2.957225175507   133.58023682   164.30557659
 Q    599 217 215     1.607711649070   151.05301244   193.23003690
 Q    234 233 122     4.597125389711   124.72809916   319.61978563
 Q    602 234 233     2.885903232846    94.05639725   182.76521271
 Q    603 602 234     1.552453437254    24.47029096   350.12811767
 Q    103 101  60     3.684917506312   117.89969988   239.74491228
 Q    605 103 101     2.889860253448   125.00933790   120.31997398
 Q    606 605 103     1.559796938692    24.13662272   184.12812102
 Q    399 398 138     3.913010964139   157.04979529    17.81457843
 Q    608 399 398     2.948517831836    67.02301080    13.63925185
 Q    609 608 399     1.570293057577    25.02785136   282.10222072
 Q     84  83  57     4.057150030666   148.72706988   308.11706909
 Q    611  84  83     2.941970411842    99.41034318   110.83093831
 Q    612 611  84     1.591638593574    22.70868750    37.63859501
 Q    201 200  97     4.345137503152   139.87468462   207.25676330
 Q    614 201 200     3.033525513473   169.62231082   111.63092536
 Q    615 614 201     1.644170337875    24.59126028   225.95783652
 Q    107  37  35     4.443589645452    67.00153610   313.56091300
 Q    617 107  37     2.864228919918    83.99264174    53.75221078
 Q    618 617 107     1.549344958270    26.33563778   315.85213527
 Q    505 504 503     3.752617376413   107.65764274   236.01768955
 Q    620 505 504     2.989412954949   145.81018223   243.55563157
 Q    621 620 505     1.599248777898    22.85049583   169.79951608
 Q    430 428 391     3.621230077875   118.98956212   235.17237505
 Q    623 430 428     2.764431008910   149.56551294   186.59221689
 Q    624 623 430     1.507759891579    26.99682760   188.49332066
 Q    432 431  41     5.011516653569   143.82404893    84.14381396
 Q    626 432 431     2.806036513040    66.59887351    54.11414700
 Q    626 432 431     1.564369121850    64.39984177    83.12228973
 Q    326 132 131     3.939931705659    96.18627325   216.34255778
 Q    629 326 132     2.986963081339    59.15617455   280.39254552
 Q    630 629 326     1.623515621751    24.03760597    92.91770590
 Q     81  80  82     4.454225202658    79.04039417    82.47942620
 Q    632  81  80     2.961629536613   153.77768128   315.69143906
 Q    632  81  80     1.604710214160   146.52688165   267.43117464
 Q    629 326 132     3.667188727198   155.34375262   113.14433861
 Q    635 629 326     3.229718325123    71.84558118   332.98197990
 Q    635 629 326     1.714243061617    64.64291985   353.69515897
 Q    463 462 461     3.828922783404   110.82482619   214.69844436
 Q    638 463 462     3.021553313150   117.69672804   170.59606882
 Q    638 463 462     1.609820415385   139.11776408   183.58968296
 Q    595 593 594     3.974943581800    92.85881599    88.73382101
 Q    641 595 593     2.789507184542   147.00790255   210.67682784
 Q    641 595 593     1.537312826057   166.21618900   260.65436268
 Q    106 104  84     4.053407494937    91.58038363    56.45830211
 Q    644 106 104     2.919550430676   149.20333047    53.80578315
 Q    644 106 104     1.581622880237   157.40040110     2.58867229
 Q    535 533 364     4.003232166352   115.54241856   253.43955992
 Q    647 535 533     2.910791729022   160.35379541   225.81929426
 Q    647 535 533     1.588943943909   159.15966235   148.28593953
 Q    315 314 168     4.698886775660   118.68349719   169.55167298
 Q    650 315 314     3.028813054977    61.58272512   180.72226967
 Q    651 650 315     1.651105967241    23.92161116    37.62104736
 Q    108 107  37     4.313007531712   175.28673270   146.91374550
 Q    653 108 109     3.032230317472    49.84319226   114.12643498
 Q    653 108 109     1.639385072080    52.52708897   144.55405691
 Q    340 338 173     3.521691108407   112.10914456   345.95826186
 Q    656 340 338     3.097652543800   153.50558441   137.44531246
 Q    657 656 340     1.646232402543    22.24633923   213.01480148

---------------------
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  91Q    basis set group =>   4
Atom  92Q    basis set group =>   4
Atom  93Q    basis set group =>   4
Atom  94Q    basis set group =>   4
Atom  95Q    basis set group =>   4
Atom  96Q    basis set group =>   4
Atom  97Q    basis set group =>   4
Atom  98Q    basis set group =>   4
Atom  99Q    basis set group =>   4
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
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
Atom 652Q    basis set group =>   4
Atom 653Q    basis set group =>   4
Atom 654Q    basis set group =>   4
Atom 655Q    basis set group =>   4
Atom 656Q    basis set group =>   4
Atom 657Q    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  91Q    basis set group =>   4
Atom  92Q    basis set group =>   4
Atom  93Q    basis set group =>   4
Atom  94Q    basis set group =>   4
Atom  95Q    basis set group =>   4
Atom  96Q    basis set group =>   4
Atom  97Q    basis set group =>   4
Atom  98Q    basis set group =>   4
Atom  99Q    basis set group =>   4
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
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
Atom 652Q    basis set group =>   4
Atom 653Q    basis set group =>   4
Atom 654Q    basis set group =>   4
Atom 655Q    basis set group =>   4
Atom 656Q    basis set group =>   4
Atom 657Q    basis set group =>   4

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

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

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

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

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



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


Reading SHARK input file final000.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    658
Number of basis functions                   ...   2452
Number of shells                            ...    980
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            ...   2179
   # of shells in Aux-J                     ...    765
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 980
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 794
Organizing shell pair data                  ... done (  2.5 sec)
Shell pair information
Total number of shell pairs                 ...    480690
Shell pairs after pre-screening             ...    187652
Total number of primitive shell pairs       ...    675976
Primitive shell pairs kept                  ...    223540
          la=0 lb=0:  49243 shell pairs
          la=1 lb=0:  53887 shell pairs
          la=1 lb=1:  14713 shell pairs
          la=2 lb=0:  28132 shell pairs
          la=2 lb=1:  15921 shell pairs
          la=2 lb=2:   4237 shell pairs
          la=3 lb=0:  11036 shell pairs
          la=3 lb=1:   6422 shell pairs
          la=3 lb=2:   3366 shell pairs
          la=3 lb=3:    695 shell pairs

Calculating one electron integrals          ... done (  1.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.5 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3937.302310722278 Eh

SHARK setup successfully completed in   6.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 268.3 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       .... 2179
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final000.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  300
 Basis Dimension        Dim             .... 2266
 Nuclear Repulsion      ENuc            ....   3937.3023107223 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                        ... 6.091e-06
Time for diagonalization                   ...    0.868 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.906 sec
Total time needed                          ...    1.804 sec

Time for model grid setup =    1.803 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.6 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.5 sec)
  promolecular density results
     # of electrons  =    299.977070501
     EX              =   -259.514831266
     EC              =    -10.193963410
     EX+EC           =   -269.708794676
Transforming the Hamiltonian                       ... done (   0.4 sec)
Diagonalizing the Hamiltonian                      ... done (   0.9 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   5.6 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

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

Total number of grid points                  ...   389110
Total number of batches                      ...     6253
Average number of points per batch           ...       62
Average number of grid points per atom       ...      591
Time for grid setup =    6.128 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                  ...    49602
Total number of batches                      ...     1012
Average number of points per batch           ...       49
Average number of grid points per atom       ...       75
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                  ...   108502
Total number of batches                      ...     1876
Average number of points per batch           ...       57
Average number of grid points per atom       ...      165
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                  ...   231967
Total number of batches                      ...     3800
Average number of points per batch           ...       61
Average number of grid points per atom       ...      353
UseSFitting                                  ... on

Time for X-Grid setup             =   10.316 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.182 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2400.1736540950   0.000000000000 0.43280092  0.00066070  0.3954524 0.7000
  1  -2401.5602450793  -1.386590984373 0.29546693  0.00045089  0.1519411 0.7000
                               ***Turning on DIIS***
  2  -2401.9959381058  -0.435693026434 0.13360807  0.00045421  0.0335005 0.0000
  3  -2402.7932158580  -0.797277752240 0.28421691  0.00036123  0.0914266 0.0000
  4  -2402.9400364842  -0.146820626239 0.06264543  0.00009278  0.0158506 0.0000
  5  -2402.9448402444  -0.004803760140 0.01728954  0.00002741  0.0042609 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  -2402.94513003  -0.0002897831  0.000186  0.000186  0.002174  0.000009
               *** Restarting incremental Fock matrix formation ***
  7  -2402.94521294  -0.0000829117  0.000084  0.000287  0.006367  0.000026
  8  -2402.94521470  -0.0000017653  0.000107  0.000083  0.002293  0.000006
  9  -2402.94522019  -0.0000054886  0.000014  0.000042  0.001767  0.000006
 10  -2402.94522030  -0.0000001036  0.000015  0.000015  0.000103  0.000000
 11  -2402.94522050  -0.0000002057  0.000003  0.000010  0.000469  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -52.760857155 Eh
New exchange energy                            =    -52.760919927 Eh
Exchange energy change after final integration =     -0.000062773 Eh
Total energy after final integration           =  -2402.945283254 Eh
Final COS-X integration done in                =    57.129 sec

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

Total Energy       :        -2402.94528325 Eh          -65387.46539 eV

Components:
Nuclear Repulsion  :         3937.30231072 Eh          107139.44274 eV
Electronic Energy  :        -6340.24759398 Eh         -172526.90813 eV
One Electron Energy:       -11271.89334384 Eh         -306723.81142 eV
Two Electron Energy:         4931.64574987 Eh          134196.90329 eV
Max COSX asymmetry :            0.00001568 Eh               0.00043 eV

Virial components:
Potential Energy   :        -4610.17627111 Eh         -125449.27405 eV
Kinetic Energy     :         2207.23098786 Eh           60061.80866 eV
Virial Ratio       :            2.08866960


DFT components:
N(Alpha)           :      150.000002633667 electrons
N(Beta)            :      150.000002633667 electrons
N(Total)           :      300.000005267334 electrons
E(X)               :     -210.128772597221 Eh       
E(C)               :      -12.118382703619 Eh       
E(XC)              :     -222.247155300840 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    2.1407e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.3291e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    8.6619e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.1943e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.3138e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final000.orca.gbw) ****
             **** DENSITY final000.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final000.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final000.orca.gbw) ****
             **** DENSITY final000.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.166341      -521.5427 
   1   2.0000     -19.164166      -521.4835 
   2   2.0000     -19.160760      -521.3908 
   3   2.0000     -19.157505      -521.3022 
   4   2.0000     -19.153906      -521.2043 
   5   2.0000     -19.150434      -521.1098 
   6   2.0000     -19.147739      -521.0365 
   7   2.0000     -19.144301      -520.9429 
   8   2.0000     -19.143598      -520.9238 
   9   2.0000     -19.140017      -520.8263 
  10   2.0000     -19.137667      -520.7624 
  11   2.0000     -19.137260      -520.7513 
  12   2.0000     -19.136041      -520.7181 
  13   2.0000     -19.134596      -520.6788 
  14   2.0000     -19.133722      -520.6550 
  15   2.0000     -19.133514      -520.6494 
  16   2.0000     -19.130478      -520.5668 
  17   2.0000     -19.126034      -520.4459 
  18   2.0000     -19.125781      -520.4390 
  19   2.0000     -19.125676      -520.4361 
  20   2.0000     -19.121992      -520.3359 
  21   2.0000     -19.120417      -520.2930 
  22   2.0000     -19.118968      -520.2536 
  23   2.0000     -19.116007      -520.1730 
  24   2.0000     -19.115044      -520.1468 
  25   2.0000     -19.112158      -520.0682 
  26   2.0000     -19.103791      -519.8406 
  27   2.0000     -10.238123      -278.5935 
  28   2.0000     -10.225403      -278.2474 
  29   2.0000     -10.179929      -277.0099 
  30   2.0000     -10.177307      -276.9386 
  31   2.0000      -1.050233       -28.5783 
  32   2.0000      -1.049385       -28.5552 
  33   2.0000      -1.048551       -28.5325 
  34   2.0000      -1.044920       -28.4337 
  35   2.0000      -1.035845       -28.1868 
  36   2.0000      -1.033893       -28.1336 
  37   2.0000      -1.033226       -28.1155 
  38   2.0000      -1.032767       -28.1030 
  39   2.0000      -1.028142       -27.9772 
  40   2.0000      -1.025522       -27.9059 
  41   2.0000      -1.025496       -27.9052 
  42   2.0000      -1.024806       -27.8864 
  43   2.0000      -1.022376       -27.8203 
  44   2.0000      -1.020380       -27.7659 
  45   2.0000      -1.016860       -27.6702 
  46   2.0000      -1.016635       -27.6640 
  47   2.0000      -1.013041       -27.5662 
  48   2.0000      -1.010038       -27.4845 
  49   2.0000      -1.006943       -27.4003 
  50   2.0000      -1.002915       -27.2907 
  51   2.0000      -1.001830       -27.2612 
  52   2.0000      -1.000406       -27.2224 
  53   2.0000      -0.999441       -27.1962 
  54   2.0000      -0.990352       -26.9489 
  55   2.0000      -0.987835       -26.8803 
  56   2.0000      -0.986658       -26.8483 
  57   2.0000      -0.976237       -26.5648 
  58   2.0000      -0.790313       -21.5055 
  59   2.0000      -0.719268       -19.5723 
  60   2.0000      -0.645689       -17.5701 
  61   2.0000      -0.595082       -16.1930 
  62   2.0000      -0.571588       -15.5537 
  63   2.0000      -0.567464       -15.4415 
  64   2.0000      -0.562356       -15.3025 
  65   2.0000      -0.557453       -15.1691 
  66   2.0000      -0.556877       -15.1534 
  67   2.0000      -0.554164       -15.0796 
  68   2.0000      -0.553569       -15.0634 
  69   2.0000      -0.551006       -14.9936 
  70   2.0000      -0.548111       -14.9149 
  71   2.0000      -0.547391       -14.8953 
  72   2.0000      -0.545330       -14.8392 
  73   2.0000      -0.543295       -14.7838 
  74   2.0000      -0.541245       -14.7280 
  75   2.0000      -0.538561       -14.6550 
  76   2.0000      -0.538140       -14.6435 
  77   2.0000      -0.536510       -14.5992 
  78   2.0000      -0.534248       -14.5376 
  79   2.0000      -0.532828       -14.4990 
  80   2.0000      -0.532197       -14.4818 
  81   2.0000      -0.530879       -14.4460 
  82   2.0000      -0.528936       -14.3931 
  83   2.0000      -0.523779       -14.2527 
  84   2.0000      -0.520540       -14.1646 
  85   2.0000      -0.518687       -14.1142 
  86   2.0000      -0.514033       -13.9876 
  87   2.0000      -0.503207       -13.6930 
  88   2.0000      -0.487130       -13.2555 
  89   2.0000      -0.468677       -12.7534 
  90   2.0000      -0.461702       -12.5636 
  91   2.0000      -0.452454       -12.3119 
  92   2.0000      -0.443318       -12.0633 
  93   2.0000      -0.436097       -11.8668 
  94   2.0000      -0.432752       -11.7758 
  95   2.0000      -0.430395       -11.7116 
  96   2.0000      -0.424683       -11.5562 
  97   2.0000      -0.419870       -11.4253 
  98   2.0000      -0.418037       -11.3754 
  99   2.0000      -0.417107       -11.3501 
 100   2.0000      -0.416239       -11.3264 
 101   2.0000      -0.414280       -11.2731 
 102   2.0000      -0.411308       -11.1923 
 103   2.0000      -0.409916       -11.1544 
 104   2.0000      -0.406457       -11.0603 
 105   2.0000      -0.404343       -11.0027 
 106   2.0000      -0.398603       -10.8465 
 107   2.0000      -0.396533       -10.7902 
 108   2.0000      -0.394651       -10.7390 
 109   2.0000      -0.393642       -10.7115 
 110   2.0000      -0.392984       -10.6936 
 111   2.0000      -0.387512       -10.5447 
 112   2.0000      -0.384522       -10.4634 
 113   2.0000      -0.383536       -10.4365 
 114   2.0000      -0.380418       -10.3517 
 115   2.0000      -0.377302       -10.2669 
 116   2.0000      -0.373040       -10.1509 
 117   2.0000      -0.371227       -10.1016 
 118   2.0000      -0.368313       -10.0223 
 119   2.0000      -0.365222        -9.9382 
 120   2.0000      -0.360505        -9.8098 
 121   2.0000      -0.356210        -9.6930 
 122   2.0000      -0.353272        -9.6130 
 123   2.0000      -0.348427        -9.4812 
 124   2.0000      -0.345838        -9.4107 
 125   2.0000      -0.343307        -9.3419 
 126   2.0000      -0.342850        -9.3294 
 127   2.0000      -0.340914        -9.2768 
 128   2.0000      -0.335949        -9.1416 
 129   2.0000      -0.335272        -9.1232 
 130   2.0000      -0.334780        -9.1098 
 131   2.0000      -0.333198        -9.0668 
 132   2.0000      -0.331735        -9.0270 
 133   2.0000      -0.326946        -8.8967 
 134   2.0000      -0.324876        -8.8403 
 135   2.0000      -0.324583        -8.8324 
 136   2.0000      -0.323925        -8.8145 
 137   2.0000      -0.322790        -8.7836 
 138   2.0000      -0.320047        -8.7089 
 139   2.0000      -0.317937        -8.6515 
 140   2.0000      -0.316849        -8.6219 
 141   2.0000      -0.312618        -8.5068 
 142   2.0000      -0.311087        -8.4651 
 143   2.0000      -0.309875        -8.4321 
 144   2.0000      -0.308175        -8.3859 
 145   2.0000      -0.305758        -8.3201 
 146   2.0000      -0.299167        -8.1408 
 147   2.0000      -0.295659        -8.0453 
 148   2.0000      -0.294997        -8.0273 
 149   2.0000      -0.292712        -7.9651 
 150   0.0000      -0.033264        -0.9051 
 151   0.0000      -0.019109        -0.5200 
 152   0.0000      -0.010364        -0.2820 
 153   0.0000      -0.006498        -0.1768 
 154   0.0000       0.001097         0.0298 
 155   0.0000       0.010255         0.2791 
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 1020   0.0000       2.116500        57.5929 
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 1494   0.0000       4.019901       109.3871 
 1495   0.0000       4.021736       109.4370 
 1496   0.0000       4.023791       109.4929 
 1497   0.0000       4.027240       109.5868 
 1498   0.0000       4.028507       109.6212 
 1499   0.0000       4.030802       109.6837 
 1500   0.0000       4.034389       109.7813 
 1501   0.0000       4.038412       109.8908 
 1502   0.0000       4.039149       109.9108 
 1503   0.0000       4.040134       109.9376 
 1504   0.0000       4.042716       110.0079 
 1505   0.0000       4.044926       110.0680 
 1506   0.0000       4.047775       110.1456 
 1507   0.0000       4.051875       110.2571 
 1508   0.0000       4.053501       110.3014 
 1509   0.0000       4.056259       110.3764 
 1510   0.0000       4.056792       110.3909 
 1511   0.0000       4.057869       110.4202 
 1512   0.0000       4.060833       110.5009 
 1513   0.0000       4.061605       110.5219 
 1514   0.0000       4.063176       110.5646 
 1515   0.0000       4.064828       110.6096 
 1516   0.0000       4.067790       110.6902 
 1517   0.0000       4.070328       110.7593 
 1518   0.0000       4.072768       110.8257 
 1519   0.0000       4.073662       110.8500 
 1520   0.0000       4.077168       110.9454 
 1521   0.0000       4.077857       110.9641 
 1522   0.0000       4.079122       110.9985 
 1523   0.0000       4.082389       111.0875 
 1524   0.0000       4.082840       111.0997 
 1525   0.0000       4.083767       111.1250 
 1526   0.0000       4.088874       111.2639 
 1527   0.0000       4.089829       111.2899 
 1528   0.0000       4.095242       111.4372 
 1529   0.0000       4.098106       111.5151 
 1530   0.0000       4.099344       111.5488 
 1531   0.0000       4.101862       111.6173 
 1532   0.0000       4.105176       111.7075 
 1533   0.0000       4.107659       111.7751 
 1534   0.0000       4.108311       111.7928 
 1535   0.0000       4.111110       111.8690 
 1536   0.0000       4.111992       111.8930 
 1537   0.0000       4.112443       111.9053 
 1538   0.0000       4.116783       112.0234 
 1539   0.0000       4.118126       112.0599 
 1540   0.0000       4.123337       112.2017 
 1541   0.0000       4.126467       112.2869 
 1542   0.0000       4.130309       112.3914 
 1543   0.0000       4.133215       112.4705 
 1544   0.0000       4.135668       112.5372 
 1545   0.0000       4.138402       112.6117 
 1546   0.0000       4.143987       112.7636 
 1547   0.0000       4.144683       112.7825 
 1548   0.0000       4.148293       112.8808 
 1549   0.0000       4.151002       112.9545 
 1550   0.0000       4.154294       113.0441 
 1551   0.0000       4.158065       113.1467 
 1552   0.0000       4.160409       113.2105 
 1553   0.0000       4.162618       113.2706 
 1554   0.0000       4.165580       113.3512 
 1555   0.0000       4.169728       113.4641 
 1556   0.0000       4.175775       113.6286 
 1557   0.0000       4.177274       113.6694 
 1558   0.0000       4.179111       113.7194 
 1559   0.0000       4.180082       113.7458 
 1560   0.0000       4.183486       113.8384 
 1561   0.0000       4.186934       113.9323 
 1562   0.0000       4.189610       114.0051 
 1563   0.0000       4.191715       114.0624 
 1564   0.0000       4.194300       114.1327 
 1565   0.0000       4.196223       114.1850 
 1566   0.0000       4.198072       114.2353 
 1567   0.0000       4.200539       114.3025 
 1568   0.0000       4.205354       114.4335 
 1569   0.0000       4.207374       114.4885 
 1570   0.0000       4.210052       114.5614 
 1571   0.0000       4.213159       114.6459 
 1572   0.0000       4.216252       114.7300 
 1573   0.0000       4.217598       114.7667 
 1574   0.0000       4.221330       114.8682 
 1575   0.0000       4.223428       114.9253 
 1576   0.0000       4.227280       115.0301 
 1577   0.0000       4.229020       115.0775 
 1578   0.0000       4.229556       115.0921 
 1579   0.0000       4.235697       115.2592 
 1580   0.0000       4.239475       115.3620 
 1581   0.0000       4.241256       115.4104 
 1582   0.0000       4.246420       115.5510 
 1583   0.0000       4.250898       115.6728 
 1584   0.0000       4.253264       115.7372 
 1585   0.0000       4.255557       115.7996 
 1586   0.0000       4.257602       115.8552 
 1587   0.0000       4.260336       115.9296 
 1588   0.0000       4.263538       116.0168 
 1589   0.0000       4.265446       116.0687 
 1590   0.0000       4.271532       116.2343 
 1591   0.0000       4.273809       116.2963 
 1592   0.0000       4.276212       116.3616 
 1593   0.0000       4.279640       116.4549 
 1594   0.0000       4.289660       116.7276 
 1595   0.0000       4.294760       116.8664 
 1596   0.0000       4.301314       117.0447 
 1597   0.0000       4.305341       117.1543 
 1598   0.0000       4.308552       117.2417 
 1599   0.0000       4.310286       117.2888 
 1600   0.0000       4.313195       117.3680 
 1601   0.0000       4.317919       117.4965 
 1602   0.0000       4.321602       117.5968 
 1603   0.0000       4.325360       117.6990 
 1604   0.0000       4.331547       117.8674 
 1605   0.0000       4.333853       117.9301 
 1606   0.0000       4.336557       118.0037 
 1607   0.0000       4.342101       118.1546 
 1608   0.0000       4.344597       118.2225 
 1609   0.0000       4.347350       118.2974 
 1610   0.0000       4.348623       118.3320 
 1611   0.0000       4.353590       118.4672 
 1612   0.0000       4.359041       118.6155 
 1613   0.0000       4.364565       118.7659 
 1614   0.0000       4.370151       118.9178 
 1615   0.0000       4.375910       119.0746 
 1616   0.0000       4.381975       119.2396 
 1617   0.0000       4.382831       119.2629 
 1618   0.0000       4.391265       119.4924 
 1619   0.0000       4.397669       119.6667 
 1620   0.0000       4.405823       119.8885 
 1621   0.0000       4.411309       120.0378 
 1622   0.0000       4.413714       120.1033 
 1623   0.0000       4.419548       120.2620 
 1624   0.0000       4.422500       120.3423 
 1625   0.0000       4.437956       120.7629 
 1626   0.0000       4.438240       120.7707 
 1627   0.0000       4.445290       120.9625 
 1628   0.0000       4.450233       121.0970 
 1629   0.0000       4.458666       121.3265 
 1630   0.0000       4.463507       121.4582 
 1631   0.0000       4.478106       121.8555 
 1632   0.0000       4.485633       122.0603 
 1633   0.0000       4.501818       122.5007 
 1634   0.0000       4.510461       122.7359 
 1635   0.0000       4.516806       122.9085 
 1636   0.0000       4.520022       122.9960 
 1637   0.0000       4.521755       123.0432 
 1638   0.0000       4.526540       123.1734 
 1639   0.0000       4.531368       123.3048 
 1640   0.0000       4.536278       123.4384 
 1641   0.0000       4.547131       123.7337 
 1642   0.0000       4.554272       123.9280 
 1643   0.0000       4.558476       124.0424 
 1644   0.0000       4.574214       124.4707 
 1645   0.0000       4.581770       124.6763 
 1646   0.0000       4.592565       124.9701 
 1647   0.0000       4.608967       125.4164 
 1648   0.0000       4.609758       125.4379 
 1649   0.0000       4.616995       125.6348 
 1650   0.0000       4.629085       125.9638 
 1651   0.0000       4.631575       126.0316 
 1652   0.0000       4.638799       126.2281 
 1653   0.0000       4.649099       126.5084 
 1654   0.0000       4.652787       126.6088 
 1655   0.0000       4.656008       126.6964 
 1656   0.0000       4.663965       126.9129 
 1657   0.0000       4.669286       127.0577 
 1658   0.0000       4.672993       127.1586 
 1659   0.0000       4.676591       127.2565 
 1660   0.0000       4.677538       127.2823 
 1661   0.0000       4.678388       127.3054 
 1662   0.0000       4.682496       127.4172 
 1663   0.0000       4.691521       127.6628 
 1664   0.0000       4.691696       127.6675 
 1665   0.0000       4.694653       127.7480 
 1666   0.0000       4.695719       127.7770 
 1667   0.0000       4.696537       127.7993 
 1668   0.0000       4.699368       127.8763 
 1669   0.0000       4.708931       128.1365 
 1670   0.0000       4.712480       128.2331 
 1671   0.0000       4.716028       128.3296 
 1672   0.0000       4.719964       128.4368 
 1673   0.0000       4.723109       128.5223 
 1674   0.0000       4.730049       128.7112 
 1675   0.0000       4.734354       128.8283 
 1676   0.0000       4.738013       128.9279 
 1677   0.0000       4.741952       129.0351 
 1678   0.0000       4.744497       129.1043 
 1679   0.0000       4.746462       129.1578 
 1680   0.0000       4.748450       129.2119 
 1681   0.0000       4.753998       129.3629 
 1682   0.0000       4.758866       129.4953 
 1683   0.0000       4.761694       129.5723 
 1684   0.0000       4.765416       129.6736 
 1685   0.0000       4.768827       129.7664 
 1686   0.0000       4.770050       129.7997 
 1687   0.0000       4.772348       129.8622 
 1688   0.0000       4.773837       129.9027 
 1689   0.0000       4.777845       130.0118 
 1690   0.0000       4.782296       130.1329 
 1691   0.0000       4.785222       130.2125 
 1692   0.0000       4.786713       130.2531 
 1693   0.0000       4.790806       130.3645 
 1694   0.0000       4.792050       130.3983 
 1695   0.0000       4.794805       130.4733 
 1696   0.0000       4.800335       130.6238 
 1697   0.0000       4.804837       130.7463 
 1698   0.0000       4.808985       130.8591 
 1699   0.0000       4.812673       130.9595 
 1700   0.0000       4.814881       131.0196 
 1701   0.0000       4.818948       131.1302 
 1702   0.0000       4.823875       131.2643 
 1703   0.0000       4.826644       131.3397 
 1704   0.0000       4.828982       131.4033 
 1705   0.0000       4.830992       131.4580 
 1706   0.0000       4.832316       131.4940 
 1707   0.0000       4.834808       131.5618 
 1708   0.0000       4.839755       131.6964 
 1709   0.0000       4.843752       131.8052 
 1710   0.0000       4.845980       131.8658 
 1711   0.0000       4.852198       132.0350 
 1712   0.0000       4.855461       132.1238 
 1713   0.0000       4.859446       132.2322 
 1714   0.0000       4.861090       132.2770 
 1715   0.0000       4.864274       132.3636 
 1716   0.0000       4.865707       132.4026 
 1717   0.0000       4.868891       132.4893 
 1718   0.0000       4.870455       132.5318 
 1719   0.0000       4.873364       132.6110 
 1720   0.0000       4.874252       132.6351 
 1721   0.0000       4.876112       132.6858 
 1722   0.0000       4.882266       132.8532 
 1723   0.0000       4.884347       132.9098 
 1724   0.0000       4.887643       132.9995 
 1725   0.0000       4.890294       133.0717 
 1726   0.0000       4.892132       133.1217 
 1727   0.0000       4.899283       133.3163 
 1728   0.0000       4.904235       133.4510 
 1729   0.0000       4.906440       133.5110 
 1730   0.0000       4.908797       133.5751 
 1731   0.0000       4.911393       133.6458 
 1732   0.0000       4.914280       133.7244 
 1733   0.0000       4.920243       133.8866 
 1734   0.0000       4.922418       133.9458 
 1735   0.0000       4.927113       134.0736 
 1736   0.0000       4.928127       134.1012 
 1737   0.0000       4.937196       134.3479 
 1738   0.0000       4.942377       134.4889 
 1739   0.0000       4.943969       134.5322 
 1740   0.0000       4.947953       134.6406 
 1741   0.0000       4.949820       134.6915 
 1742   0.0000       4.954415       134.8165 
 1743   0.0000       4.962678       135.0413 
 1744   0.0000       4.965585       135.1204 
 1745   0.0000       4.969005       135.2135 
 1746   0.0000       4.970378       135.2509 
 1747   0.0000       4.973788       135.3437 
 1748   0.0000       4.975945       135.4023 
 1749   0.0000       4.977114       135.4342 
 1750   0.0000       4.980349       135.5222 
 1751   0.0000       4.986543       135.6907 
 1752   0.0000       4.989936       135.7831 
 1753   0.0000       4.994443       135.9057 
 1754   0.0000       5.005349       136.2025 
 1755   0.0000       5.006276       136.2277 
 1756   0.0000       5.010741       136.3492 
 1757   0.0000       5.017153       136.5237 
 1758   0.0000       5.019334       136.5830 
 1759   0.0000       5.022464       136.6682 
 1760   0.0000       5.024486       136.7232 
 1761   0.0000       5.028852       136.8420 
 1762   0.0000       5.035347       137.0187 
 1763   0.0000       5.037730       137.0836 
 1764   0.0000       5.039225       137.1243 
 1765   0.0000       5.042837       137.2226 
 1766   0.0000       5.046861       137.3321 
 1767   0.0000       5.047528       137.3502 
 1768   0.0000       5.052277       137.4795 
 1769   0.0000       5.055670       137.5718 
 1770   0.0000       5.058875       137.6590 
 1771   0.0000       5.059724       137.6821 
 1772   0.0000       5.066183       137.8578 
 1773   0.0000       5.071620       138.0058 
 1774   0.0000       5.075599       138.1141 
 1775   0.0000       5.083216       138.3213 
 1776   0.0000       5.091009       138.5334 
 1777   0.0000       5.093257       138.5946 
 1778   0.0000       5.099400       138.7617 
 1779   0.0000       5.102018       138.8330 
 1780   0.0000       5.106364       138.9512 
 1781   0.0000       5.109677       139.0414 
 1782   0.0000       5.119493       139.3085 
 1783   0.0000       5.121261       139.3566 
 1784   0.0000       5.122685       139.3953 
 1785   0.0000       5.133573       139.6916 
 1786   0.0000       5.136321       139.7664 
 1787   0.0000       5.143736       139.9682 
 1788   0.0000       5.154606       140.2640 
 1789   0.0000       5.158006       140.3565 
 1790   0.0000       5.159756       140.4041 
 1791   0.0000       5.161341       140.4472 
 1792   0.0000       5.163077       140.4945 
 1793   0.0000       5.169647       140.6733 
 1794   0.0000       5.170314       140.6914 
 1795   0.0000       5.178310       140.9090 
 1796   0.0000       5.185618       141.1078 
 1797   0.0000       5.191387       141.2648 
 1798   0.0000       5.193013       141.3091 
 1799   0.0000       5.193815       141.3309 
 1800   0.0000       5.199728       141.4918 
 1801   0.0000       5.206790       141.6839 
 1802   0.0000       5.209690       141.7629 
 1803   0.0000       5.219919       142.0412 
 1804   0.0000       5.222951       142.1237 
 1805   0.0000       5.225371       142.1896 
 1806   0.0000       5.232123       142.3733 
 1807   0.0000       5.238644       142.5508 
 1808   0.0000       5.244419       142.7079 
 1809   0.0000       5.250860       142.8832 
 1810   0.0000       5.254634       142.9859 
 1811   0.0000       5.257258       143.0573 
 1812   0.0000       5.258798       143.0992 
 1813   0.0000       5.283512       143.7717 
 1814   0.0000       5.303996       144.3291 
 1815   0.0000       5.309261       144.4723 
 1816   0.0000       5.323196       144.8515 
 1817   0.0000       5.330286       145.0445 
 1818   0.0000       5.334336       145.1547 
 1819   0.0000       5.340398       145.3196 
 1820   0.0000       5.360100       145.8557 
 1821   0.0000       5.369495       146.1114 
 1822   0.0000       5.372332       146.1886 
 1823   0.0000       5.385763       146.5541 
 1824   0.0000       5.395298       146.8135 
 1825   0.0000       5.397109       146.8628 
 1826   0.0000       5.404257       147.0573 
 1827   0.0000       5.423643       147.5848 
 1828   0.0000       5.427480       147.6892 
 1829   0.0000       5.435990       147.9208 
 1830   0.0000       5.439092       148.0052 
 1831   0.0000       5.450064       148.3038 
 1832   0.0000       5.463916       148.6807 
 1833   0.0000       5.493043       149.4733 
 1834   0.0000       5.508897       149.9047 
 1835   0.0000       5.511306       149.9703 
 1836   0.0000       5.516580       150.1138 
 1837   0.0000       5.531311       150.5146 
 1838   0.0000       5.540299       150.7592 
 1839   0.0000       5.560252       151.3022 
 1840   0.0000       5.574561       151.6915 
 1841   0.0000       5.584070       151.9503 
 1842   0.0000       5.604388       152.5032 
 1843   0.0000       5.606473       152.5599 
 1844   0.0000       5.609525       152.6429 
 1845   0.0000       5.615081       152.7941 
 1846   0.0000       5.633404       153.2927 
 1847   0.0000       5.656391       153.9182 
 1848   0.0000       5.660750       154.0368 
 1849   0.0000       5.664948       154.1511 
 1850   0.0000       5.671763       154.3365 
 1851   0.0000       5.677571       154.4946 
 1852   0.0000       5.690147       154.8368 
 1853   0.0000       5.698015       155.0509 
 1854   0.0000       5.703774       155.2076 
 1855   0.0000       5.707736       155.3154 
 1856   0.0000       5.713701       155.4777 
 1857   0.0000       5.715264       155.5202 
 1858   0.0000       5.717091       155.5700 
 1859   0.0000       5.721558       155.6915 
 1860   0.0000       5.731807       155.9704 
 1861   0.0000       5.749568       156.4537 
 1862   0.0000       5.764987       156.8733 
 1863   0.0000       5.769936       157.0079 
 1864   0.0000       5.783081       157.3656 
 1865   0.0000       5.795411       157.7011 
 1866   0.0000       5.808070       158.0456 
 1867   0.0000       5.820309       158.3787 
 1868   0.0000       5.838196       158.8654 
 1869   0.0000       5.856008       159.3501 
 1870   0.0000       5.870006       159.7310 
 1871   0.0000       5.887786       160.2148 
 1872   0.0000       5.893865       160.3802 
 1873   0.0000       5.897229       160.4717 
 1874   0.0000       5.930782       161.3848 
 1875   0.0000       5.944430       161.7562 
 1876   0.0000       5.957639       162.1156 
 1877   0.0000       5.966744       162.3633 
 1878   0.0000       5.972711       162.5257 
 1879   0.0000       5.975933       162.6134 
 1880   0.0000       5.982874       162.8023 
 1881   0.0000       5.988709       162.9611 
 1882   0.0000       5.999038       163.2421 
 1883   0.0000       6.003066       163.3517 
 1884   0.0000       6.009899       163.5377 
 1885   0.0000       6.014180       163.6542 
 1886   0.0000       6.017136       163.7346 
 1887   0.0000       6.020268       163.8198 
 1888   0.0000       6.022089       163.8694 
 1889   0.0000       6.028973       164.0567 
 1890   0.0000       6.033586       164.1822 
 1891   0.0000       6.035126       164.2241 
 1892   0.0000       6.038204       164.3079 
 1893   0.0000       6.044499       164.4792 
 1894   0.0000       6.046601       164.5364 
 1895   0.0000       6.051058       164.6577 
 1896   0.0000       6.053164       164.7150 
 1897   0.0000       6.053817       164.7327 
 1898   0.0000       6.057156       164.8236 
 1899   0.0000       6.061929       164.9535 
 1900   0.0000       6.065110       165.0400 
 1901   0.0000       6.068471       165.1315 
 1902   0.0000       6.070635       165.1904 
 1903   0.0000       6.074631       165.2991 
 1904   0.0000       6.077083       165.3658 
 1905   0.0000       6.079412       165.4292 
 1906   0.0000       6.085012       165.5816 
 1907   0.0000       6.089427       165.7017 
 1908   0.0000       6.095155       165.8576 
 1909   0.0000       6.102650       166.0616 
 1910   0.0000       6.106465       166.1654 
 1911   0.0000       6.113441       166.3552 
 1912   0.0000       6.121398       166.5717 
 1913   0.0000       6.127327       166.7330 
 1914   0.0000       6.128107       166.7543 
 1915   0.0000       6.136089       166.9715 
 1916   0.0000       6.141146       167.1091 
 1917   0.0000       6.143861       167.1830 
 1918   0.0000       6.152944       167.4301 
 1919   0.0000       6.161188       167.6545 
 1920   0.0000       6.173791       167.9974 
 1921   0.0000       6.177781       168.1060 
 1922   0.0000       6.181937       168.2191 
 1923   0.0000       6.190563       168.4538 
 1924   0.0000       6.193973       168.5466 
 1925   0.0000       6.214932       169.1169 
 1926   0.0000       6.225599       169.4071 
 1927   0.0000       6.227645       169.4628 
 1928   0.0000       6.230547       169.5418 
 1929   0.0000       6.234947       169.6615 
 1930   0.0000       6.244529       169.9223 
 1931   0.0000       6.250248       170.0779 
 1932   0.0000       6.256224       170.2405 
 1933   0.0000       6.261449       170.3827 
 1934   0.0000       6.276596       170.7949 
 1935   0.0000       6.278959       170.8592 
 1936   0.0000       6.284889       171.0205 
 1937   0.0000       6.289945       171.1581 
 1938   0.0000       6.298496       171.3908 
 1939   0.0000       6.301695       171.4778 
 1940   0.0000       6.315742       171.8601 
 1941   0.0000       6.319022       171.9493 
 1942   0.0000       6.320202       171.9814 
 1943   0.0000       6.326275       172.1467 
 1944   0.0000       6.333241       172.3362 
 1945   0.0000       6.335531       172.3986 
 1946   0.0000       6.336204       172.4169 
 1947   0.0000       6.344877       172.6529 
 1948   0.0000       6.352406       172.8578 
 1949   0.0000       6.362871       173.1425 
 1950   0.0000       6.368196       173.2874 
 1951   0.0000       6.386866       173.7955 
 1952   0.0000       6.395420       174.0282 
 1953   0.0000       6.408293       174.3785 
 1954   0.0000       6.409446       174.4099 
 1955   0.0000       6.413051       174.5080 
 1956   0.0000       6.421628       174.7414 
 1957   0.0000       6.427478       174.9006 
 1958   0.0000       6.445860       175.4008 
 1959   0.0000       6.471628       176.1019 
 1960   0.0000       6.501090       176.9036 
 1961   0.0000       6.504004       176.9829 
 1962   0.0000       6.518560       177.3790 
 1963   0.0000       6.522825       177.4951 
 1964   0.0000       6.530982       177.7171 
 1965   0.0000       6.543688       178.0628 
 1966   0.0000       6.547687       178.1716 
 1967   0.0000       6.551847       178.2848 
 1968   0.0000       6.563322       178.5971 
 1969   0.0000       6.566436       178.6818 
 1970   0.0000       6.567923       178.7223 
 1971   0.0000       6.571801       178.8278 
 1972   0.0000       6.575400       178.9257 
 1973   0.0000       6.581234       179.0845 
 1974   0.0000       6.583134       179.1362 
 1975   0.0000       6.585260       179.1940 
 1976   0.0000       6.587555       179.2565 
 1977   0.0000       6.590028       179.3238 
 1978   0.0000       6.590971       179.3494 
 1979   0.0000       6.592520       179.3916 
 1980   0.0000       6.601077       179.6245 
 1981   0.0000       6.601655       179.6402 
 1982   0.0000       6.603228       179.6830 
 1983   0.0000       6.607095       179.7882 
 1984   0.0000       6.608159       179.8171 
 1985   0.0000       6.612102       179.9245 
 1986   0.0000       6.614698       179.9951 
 1987   0.0000       6.616443       180.0426 
 1988   0.0000       6.617610       180.0743 
 1989   0.0000       6.619528       180.1265 
 1990   0.0000       6.620909       180.1641 
 1991   0.0000       6.621772       180.1876 
 1992   0.0000       6.622334       180.2029 
 1993   0.0000       6.624109       180.2512 
 1994   0.0000       6.624458       180.2607 
 1995   0.0000       6.626571       180.3182 
 1996   0.0000       6.630072       180.4134 
 1997   0.0000       6.633202       180.4986 
 1998   0.0000       6.635147       180.5515 
 1999   0.0000       6.639596       180.6726 
 2000   0.0000       6.643316       180.7738 
 2001   0.0000       6.644349       180.8019 
 2002   0.0000       6.646481       180.8599 
 2003   0.0000       6.649315       180.9371 
 2004   0.0000       6.649989       180.9554 
 2005   0.0000       6.651131       180.9865 
 2006   0.0000       6.653266       181.0446 
 2007   0.0000       6.655296       181.0998 
 2008   0.0000       6.659807       181.2226 
 2009   0.0000       6.662284       181.2900 
 2010   0.0000       6.662723       181.3019 
 2011   0.0000       6.664401       181.3476 
 2012   0.0000       6.665572       181.3794 
 2013   0.0000       6.669337       181.4819 
 2014   0.0000       6.670453       181.5122 
 2015   0.0000       6.671994       181.5542 
 2016   0.0000       6.674699       181.6278 
 2017   0.0000       6.676754       181.6837 
 2018   0.0000       6.677674       181.7087 
 2019   0.0000       6.678409       181.7287 
 2020   0.0000       6.680830       181.7946 
 2021   0.0000       6.683498       181.8672 
 2022   0.0000       6.684434       181.8927 
 2023   0.0000       6.686287       181.9431 
 2024   0.0000       6.689504       182.0307 
 2025   0.0000       6.690032       182.0450 
 2026   0.0000       6.691951       182.0973 
 2027   0.0000       6.693794       182.1474 
 2028   0.0000       6.698865       182.2854 
 2029   0.0000       6.699436       182.3009 
 2030   0.0000       6.704224       182.4312 
 2031   0.0000       6.704616       182.4419 
 2032   0.0000       6.705913       182.4772 
 2033   0.0000       6.708200       182.5394 
 2034   0.0000       6.710787       182.6098 
 2035   0.0000       6.716602       182.7680 
 2036   0.0000       6.717092       182.7814 
 2037   0.0000       6.720420       182.8719 
 2038   0.0000       6.723347       182.9516 
 2039   0.0000       6.725447       183.0087 
 2040   0.0000       6.728032       183.0790 
 2041   0.0000       6.730377       183.1429 
 2042   0.0000       6.734872       183.2652 
 2043   0.0000       6.737135       183.3268 
 2044   0.0000       6.739273       183.3850 
 2045   0.0000       6.741527       183.4463 
 2046   0.0000       6.744284       183.5213 
 2047   0.0000       6.744904       183.5382 
 2048   0.0000       6.747597       183.6115 
 2049   0.0000       6.748442       183.6345 
 2050   0.0000       6.749141       183.6535 
 2051   0.0000       6.753133       183.7621 
 2052   0.0000       6.758858       183.9179 
 2053   0.0000       6.760320       183.9577 
 2054   0.0000       6.764851       184.0809 
 2055   0.0000       6.765870       184.1087 
 2056   0.0000       6.768393       184.1773 
 2057   0.0000       6.768765       184.1875 
 2058   0.0000       6.771317       184.2569 
 2059   0.0000       6.774529       184.3443 
 2060   0.0000       6.778303       184.4470 
 2061   0.0000       6.782462       184.5602 
 2062   0.0000       6.786659       184.6744 
 2063   0.0000       6.788563       184.7262 
 2064   0.0000       6.791480       184.8056 
 2065   0.0000       6.794855       184.8974 
 2066   0.0000       6.795593       184.9175 
 2067   0.0000       6.797118       184.9590 
 2068   0.0000       6.801364       185.0745 
 2069   0.0000       6.802898       185.1163 
 2070   0.0000       6.804992       185.1733 
 2071   0.0000       6.808306       185.2634 
 2072   0.0000       6.810029       185.3103 
 2073   0.0000       6.812611       185.3806 
 2074   0.0000       6.813904       185.4157 
 2075   0.0000       6.821865       185.6324 
 2076   0.0000       6.825764       185.7385 
 2077   0.0000       6.826582       185.7607 
 2078   0.0000       6.830341       185.8630 
 2079   0.0000       6.836008       186.0172 
 2080   0.0000       6.838158       186.0757 
 2081   0.0000       6.840577       186.1416 
 2082   0.0000       6.841543       186.1678 
 2083   0.0000       6.844193       186.2400 
 2084   0.0000       6.846844       186.3121 
 2085   0.0000       6.849735       186.3908 
 2086   0.0000       6.851794       186.4468 
 2087   0.0000       6.852656       186.4702 
 2088   0.0000       6.856830       186.5838 
 2089   0.0000       6.863956       186.7777 
 2090   0.0000       6.867061       186.8622 
 2091   0.0000       6.868401       186.8987 
 2092   0.0000       6.873156       187.0281 
 2093   0.0000       6.879537       187.2017 
 2094   0.0000       6.879857       187.2104 
 2095   0.0000       6.881763       187.2623 
 2096   0.0000       6.884443       187.3352 
 2097   0.0000       6.885510       187.3643 
 2098   0.0000       6.888051       187.4334 
 2099   0.0000       6.889475       187.4722 
 2100   0.0000       6.892939       187.5664 
 2101   0.0000       6.896767       187.6706 
 2102   0.0000       6.901329       187.7947 
 2103   0.0000       6.902562       187.8283 
 2104   0.0000       6.909079       188.0056 
 2105   0.0000       6.910484       188.0438 
 2106   0.0000       6.912969       188.1115 
 2107   0.0000       6.915406       188.1778 
 2108   0.0000       6.917064       188.2229 
 2109   0.0000       6.917775       188.2422 
 2110   0.0000       6.924232       188.4179 
 2111   0.0000       6.930064       188.5766 
 2112   0.0000       6.931202       188.6076 
 2113   0.0000       6.936277       188.7457 
 2114   0.0000       6.940730       188.8669 
 2115   0.0000       6.949433       189.1037 
 2116   0.0000       6.952925       189.1987 
 2117   0.0000       6.957830       189.3322 
 2118   0.0000       6.960423       189.4027 
 2119   0.0000       6.969582       189.6520 
 2120   0.0000       6.971559       189.7058 
 2121   0.0000       6.974093       189.7747 
 2122   0.0000       6.975958       189.8255 
 2123   0.0000       6.981422       189.9741 
 2124   0.0000       6.986830       190.1213 
 2125   0.0000       7.001561       190.5222 
 2126   0.0000       7.004372       190.5987 
 2127   0.0000       7.009237       190.7310 
 2128   0.0000       7.014329       190.8696 
 2129   0.0000       7.017120       190.9455 
 2130   0.0000       7.029941       191.2944 
 2131   0.0000       7.048497       191.7993 
 2132   0.0000       7.051262       191.8746 
 2133   0.0000       7.064469       192.2340 
 2134   0.0000       7.067651       192.3206 
 2135   0.0000       7.076101       192.5505 
 2136   0.0000       7.080562       192.6719 
 2137   0.0000       7.094392       193.0482 
 2138   0.0000       7.097822       193.1416 
 2139   0.0000       7.111820       193.5225 
 2140   0.0000       7.124086       193.8562 
 2141   0.0000       7.142181       194.3486 
 2142   0.0000       7.145261       194.4324 
 2143   0.0000       7.172882       195.1840 
 2144   0.0000       7.179692       195.3694 
 2145   0.0000       7.181934       195.4303 
 2146   0.0000       7.190131       195.6534 
 2147   0.0000       7.198075       195.8696 
 2148   0.0000       7.202207       195.9820 
 2149   0.0000       7.211078       196.2234 
 2150   0.0000       7.214629       196.3200 
 2151   0.0000       7.220442       196.4782 
 2152   0.0000       7.231407       196.7766 
 2153   0.0000       7.239378       196.9935 
 2154   0.0000       7.245064       197.1482 
 2155   0.0000       7.246581       197.1895 
 2156   0.0000       7.261025       197.5825 
 2157   0.0000       7.267423       197.7566 
 2158   0.0000       7.278338       198.0537 
 2159   0.0000       7.290223       198.3770 
 2160   0.0000       7.312115       198.9728 
 2161   0.0000       7.318364       199.1428 
 2162   0.0000       7.333413       199.5523 
 2163   0.0000       7.337097       199.6526 
 2164   0.0000       7.337538       199.6646 
 2165   0.0000       7.341464       199.7714 
 2166   0.0000       7.352579       200.0738 
 2167   0.0000       7.356191       200.1721 
 2168   0.0000       7.358160       200.2257 
 2169   0.0000       7.362375       200.3404 
 2170   0.0000       7.366558       200.4542 
 2171   0.0000       7.371550       200.5901 
 2172   0.0000       7.374370       200.6668 
 2173   0.0000       7.381164       200.8517 
 2174   0.0000       7.382852       200.8976 
 2175   0.0000       7.386347       200.9927 
 2176   0.0000       7.393925       201.1989 
 2177   0.0000       7.403102       201.4486 
 2178   0.0000       7.405583       201.5162 
 2179   0.0000       7.408908       201.6066 
 2180   0.0000       7.418500       201.8677 
 2181   0.0000       7.424548       202.0322 
 2182   0.0000       7.430909       202.2053 
 2183   0.0000       7.431283       202.2155 
 2184   0.0000       7.433903       202.2868 
 2185   0.0000       7.442230       202.5134 
 2186   0.0000       7.446136       202.6197 
 2187   0.0000       7.462124       203.0547 
 2188   0.0000       7.475786       203.4265 
 2189   0.0000       7.477778       203.4807 
 2190   0.0000       7.479125       203.5173 
 2191   0.0000       7.483698       203.6418 
 2192   0.0000       7.497794       204.0253 
 2193   0.0000       7.501252       204.1194 
 2194   0.0000       7.502639       204.1572 
 2195   0.0000       7.511670       204.4029 
 2196   0.0000       7.514735       204.4863 
 2197   0.0000       7.520744       204.6499 
 2198   0.0000       7.526846       204.8159 
 2199   0.0000       7.531654       204.9467 
 2200   0.0000       7.536503       205.0787 
 2201   0.0000       7.540781       205.1951 
 2202   0.0000       7.562174       205.7772 
 2203   0.0000       7.576035       206.1544 
 2204   0.0000       7.580755       206.2828 
 2205   0.0000       7.616849       207.2650 
 2206   0.0000       7.624945       207.4853 
 2207   0.0000       7.679887       208.9804 
 2208   0.0000       7.994361       217.5376 
 2209   0.0000       8.025632       218.3885 
 2210   0.0000       8.032364       218.5717 
 2211   0.0000       8.053445       219.1454 
 2212   0.0000       8.080185       219.8730 
 2213   0.0000       8.088779       220.1069 
 2214   0.0000       8.111836       220.7343 
 2215   0.0000       8.122016       221.0113 
 2216   0.0000       8.156523       221.9503 
 2217   0.0000       8.158411       222.0016 
 2218   0.0000       8.169865       222.3133 
 2219   0.0000       8.172162       222.3758 
 2220   0.0000       8.178655       222.5525 
 2221   0.0000       8.187848       222.8027 
 2222   0.0000       8.198765       223.0997 
 2223   0.0000       8.219612       223.6670 
 2224   0.0000       8.225568       223.8291 
 2225   0.0000       8.241993       224.2760 
 2226   0.0000       8.253299       224.5837 
 2227   0.0000       8.271607       225.0819 
 2228   0.0000       8.281283       225.3452 
 2229   0.0000       8.289862       225.5786 
 2230   0.0000       8.302455       225.9213 
 2231   0.0000       8.334574       226.7953 
 2232   0.0000       8.348763       227.1814 
 2233   0.0000       8.363500       227.5824 
 2234   0.0000       8.395725       228.4593 
 2235   0.0000      12.733301       346.4907 
 2236   0.0000      13.146241       357.7274 
 2237   0.0000      13.177710       358.5837 
 2238   0.0000      13.203640       359.2893 
 2239   0.0000      13.256734       360.7341 
 2240   0.0000      13.319256       362.4354 
 2241   0.0000      13.344724       363.1284 
 2242   0.0000      13.422942       365.2568 
 2243   0.0000      13.455555       366.1443 
 2244   0.0000      13.552285       368.7764 
 2245   0.0000      13.651735       371.4826 
 2246   0.0000      13.766871       374.6156 
 2247   0.0000      13.904749       378.3675 
 2248   0.0000      13.961069       379.9000 
 2249   0.0000      13.994544       380.8109 
 2250   0.0000      14.005190       381.1006 
 2251   0.0000      14.058486       382.5509 
 2252   0.0000      14.070886       382.8883 
 2253   0.0000      14.100940       383.7061 
 2254   0.0000      14.109370       383.9355 
 2255   0.0000      14.363450       390.8494 
 2256   0.0000      14.551259       395.9599 
 2257   0.0000      14.657930       398.8625 
 2258   0.0000      14.719855       400.5476 
 2259   0.0000      14.756286       401.5390 
 2260   0.0000      14.860999       404.3883 
 2261   0.0000      14.934302       406.3830 
 2262   0.0000      15.259483       415.2316 
 2263   0.0000      15.941961       433.8028 
 2264   0.0000      16.197627       440.7598 
 2265   0.0000      16.965385       461.6516 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.264896
   1 H :    0.163004
   2 H :    0.254926
   3 C :   -0.150375
   4 H :    0.154999
   5 H :    0.144798
   6 C :   -0.243276
   7 H :    0.132291
   8 H :    0.176018
   9 C :   -0.216015
  10 H :    0.169834
  11 H :    0.233101
  12 O :   -0.404444
  13 H :    0.130329
  14 O :   -0.447979
  15 H :    0.153099
  16 O :   -0.577875
  17 H :    0.276715
  18 H :    0.293899
  19 O :   -0.528308
  20 H :    0.179108
  21 H :    0.373415
  22 O :   -0.435069
  23 H :    0.209531
  24 H :    0.200653
  25 O :   -0.597395
  26 H :    0.220059
  27 H :    0.371744
  28 O :   -0.553828
  29 H :    0.299522
  30 H :    0.228228
  31 O :   -0.494729
  32 H :    0.277002
  33 H :    0.204534
  34 O :   -0.591702
  35 H :    0.316817
  36 H :    0.296700
  37 O :   -0.623565
  38 H :    0.262835
  39 H :    0.361914
  40 O :   -0.470250
  41 H :    0.201071
  42 H :    0.285845
  43 O :   -0.576504
  44 H :    0.301696
  45 H :    0.270136
  46 O :   -0.495943
  47 H :    0.216086
  48 H :    0.269032
  49 O :   -0.429063
  50 H :    0.201238
  51 H :    0.230682
  52 O :   -0.596595
  53 H :    0.310263
  54 H :    0.287470
  55 O :   -0.505229
  56 H :    0.212486
  57 H :    0.300067
  58 O :   -0.578686
  59 H :    0.302047
  60 H :    0.292227
  61 O :   -0.537735
  62 H :    0.301345
  63 H :    0.250002
  64 O :   -0.625344
  65 H :    0.338330
  66 H :    0.262317
  67 O :   -0.590293
  68 H :    0.320777
  69 H :    0.257818
  70 O :   -0.548176
  71 H :    0.268498
  72 H :    0.292349
  73 O :   -0.526385
  74 H :    0.252224
  75 H :    0.267876
  76 O :   -0.491928
  77 H :    0.196508
  78 H :    0.304354
  79 O :   -0.631068
  80 H :    0.356347
  81 H :    0.259368
  82 O :   -0.420725
  83 H :    0.232488
  84 H :    0.211602
  85 O :   -0.626936
  86 H :    0.295655
  87 H :    0.322711
  88 O :   -0.509396
  89 H :    0.252654
  90 H :    0.281070
  91 Q :    0.664500
  92 Q :    0.664500
  93 Q :   -1.329000
  94 Q :    0.664500
  95 Q :    0.664500
  96 Q :   -1.329000
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 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
 652 Q :    0.664500
 653 Q :    0.664500
 654 Q :   -1.329000
 655 Q :    0.664500
 656 Q :    0.664500
 657 Q :   -1.329000
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.537552
   1 H :    0.138306
   2 H :    0.136139
   3 C :   -0.378924
   4 H :    0.205887
   5 H :    0.151309
   6 C :   -0.352049
   7 H :    0.140986
   8 H :    0.185515
   9 C :   -0.596726
  10 H :    0.174408
  11 H :    0.145372
  12 O :    0.280139
  13 H :   -0.015023
  14 O :    0.324194
  15 H :   -0.064323
  16 O :    0.277454
  17 H :   -0.163327
  18 H :   -0.141376
  19 O :    0.299224
  20 H :   -0.157893
  21 H :   -0.082990
  22 O :    0.259111
  23 H :   -0.128385
  24 H :   -0.116324
  25 O :    0.245745
  26 H :   -0.131374
  27 H :   -0.125384
  28 O :    0.197267
  29 H :   -0.083502
  30 H :   -0.106705
  31 O :    0.210545
  32 H :   -0.125638
  33 H :   -0.156690
  34 O :    0.261925
  35 H :   -0.117123
  36 H :   -0.077679
  37 O :    0.109100
  38 H :   -0.109766
  39 H :   -0.013776
  40 O :    0.257434
  41 H :   -0.173851
  42 H :   -0.077538
  43 O :    0.213096
  44 H :   -0.054711
  45 H :   -0.203013
  46 O :    0.279962
  47 H :   -0.190001
  48 H :   -0.119553
  49 O :    0.269004
  50 H :   -0.147800
  51 H :   -0.114566
  52 O :    0.228251
  53 H :   -0.114629
  54 H :   -0.108379
  55 O :    0.266555
  56 H :   -0.182970
  57 H :   -0.072071
  58 O :    0.259279
  59 H :   -0.075984
  60 H :   -0.120997
  61 O :    0.245361
  62 H :   -0.108590
  63 H :   -0.111650
  64 O :    0.174176
  65 H :   -0.016862
  66 H :   -0.227456
  67 O :    0.245883
  68 H :   -0.074471
  69 H :   -0.134483
  70 O :    0.241732
  71 H :   -0.179924
  72 H :   -0.071296
  73 O :    0.224796
  74 H :   -0.129351
  75 H :   -0.094219
  76 O :    0.273654
  77 H :   -0.159829
  78 H :   -0.124385
  79 O :    0.149690
  80 H :   -0.086775
  81 H :   -0.128339
  82 O :    0.321898
  83 H :   -0.118212
  84 H :   -0.137611
  85 O :    0.136151
  86 H :   -0.080653
  87 H :   -0.047840
  88 O :    0.270155
  89 H :   -0.082523
  90 H :   -0.146639
  91 Q :    0.664500
  92 Q :    0.664500
  93 Q :   -1.329000
  94 Q :    0.664500
  95 Q :    0.664500
  96 Q :   -1.329000
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 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
 652 Q :    0.664500
 653 Q :    0.664500
 654 Q :   -1.329000
 655 Q :    0.664500
 656 Q :    0.664500
 657 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.595007  s :     2.595007
      pz      :     0.759758  p :     2.528382
      px      :     0.906504
      py      :     0.862121
      dz2     :     0.230674  d :     0.961149
      dxz     :     0.225228
      dyz     :     0.179353
      dx2y2   :     0.129670
      dxy     :     0.196224
      f0      :     0.091681  f :     0.453014
      f+1     :     0.089929
      f-1     :     0.056634
      f+2     :     0.060033
      f-2     :     0.081236
      f+3     :     0.044105
      f-3     :     0.029396
  1 H s       :     0.681714  s :     0.681714
      pz      :     0.033366  p :     0.151578
      px      :     0.047761
      py      :     0.070451
      dz2     :     0.002903  d :     0.028402
      dxz     :     0.002046
      dyz     :     0.006211
      dx2y2   :     0.008337
      dxy     :     0.008905
  2 H s       :     0.679546  s :     0.679546
      pz      :     0.046636  p :     0.155907
      px      :     0.056368
      py      :     0.052903
      dz2     :     0.004548  d :     0.028408
      dxz     :     0.005272
      dyz     :     0.005476
      dx2y2   :     0.006622
      dxy     :     0.006491
  3 C s       :     2.583012  s :     2.583012
      pz      :     0.854946  p :     2.601712
      px      :     0.873769
      py      :     0.872997
      dz2     :     0.119686  d :     0.845884
      dxz     :     0.156428
      dyz     :     0.200886
      dx2y2   :     0.175087
      dxy     :     0.193797
      f0      :     0.040077  f :     0.348316
      f+1     :     0.043985
      f-1     :     0.038407
      f+2     :     0.052649
      f-2     :     0.052873
      f+3     :     0.051873
      f-3     :     0.068452
  4 H s       :     0.645595  s :     0.645595
      pz      :     0.057450  p :     0.125649
      px      :     0.029460
      py      :     0.038739
      dz2     :     0.007422  d :     0.022870
      dxz     :     0.005876
      dyz     :     0.006724
      dx2y2   :     0.001809
      dxy     :     0.001038
  5 H s       :     0.648201  s :     0.648201
      pz      :     0.052405  p :     0.167847
      px      :     0.066705
      py      :     0.048737
      dz2     :     0.006897  d :     0.032643
      dxz     :     0.007773
      dyz     :     0.004681
      dx2y2   :     0.007565
      dxy     :     0.005728
  6 C s       :     2.589239  s :     2.589239
      pz      :     0.858168  p :     2.605202
      px      :     0.867602
      py      :     0.879432
      dz2     :     0.104640  d :     0.821313
      dxz     :     0.149023
      dyz     :     0.199757
      dx2y2   :     0.172631
      dxy     :     0.195263
      f0      :     0.032828  f :     0.336295
      f+1     :     0.040405
      f-1     :     0.035436
      f+2     :     0.051246
      f-2     :     0.060647
      f+3     :     0.057127
      f-3     :     0.058606
  7 H s       :     0.672598  s :     0.672598
      pz      :     0.047357  p :     0.156884
      px      :     0.060378
      py      :     0.049149
      dz2     :     0.004926  d :     0.029531
      dxz     :     0.006710
      dyz     :     0.003411
      dx2y2   :     0.007661
      dxy     :     0.006824
  8 H s       :     0.645807  s :     0.645807
      pz      :     0.064451  p :     0.142110
      px      :     0.033303
      py      :     0.044356
      dz2     :     0.008653  d :     0.026568
      dxz     :     0.006837
      dyz     :     0.007604
      dx2y2   :     0.002138
      dxy     :     0.001337
  9 C s       :     2.597198  s :     2.597198
      pz      :     0.837217  p :     2.536165
      px      :     0.806678
      py      :     0.892270
      dz2     :     0.149435  d :     1.002269
      dxz     :     0.250806
      dyz     :     0.222562
      dx2y2   :     0.230602
      dxy     :     0.148864
      f0      :     0.044313  f :     0.461093
      f+1     :     0.127930
      f-1     :     0.015732
      f+2     :     0.071659
      f-2     :     0.076802
      f+3     :     0.059517
      f-3     :     0.065141
 10 H s       :     0.667856  s :     0.667856
      pz      :     0.043567  p :     0.133118
      px      :     0.027040
      py      :     0.062511
      dz2     :     0.004462  d :     0.024618
      dxz     :     0.002793
      dyz     :     0.007930
      dx2y2   :     0.005743
      dxy     :     0.003690
 11 H s       :     0.672197  s :     0.672197
      pz      :     0.057617  p :     0.156645
      px      :     0.034155
      py      :     0.064872
      dz2     :     0.005685  d :     0.025787
      dxz     :     0.003902
      dyz     :     0.007619
      dx2y2   :     0.004590
      dxy     :     0.003991
 12 O s       :     3.112696  s :     3.112696
      pz      :     1.413338  p :     4.191995
      px      :     1.433764
      py      :     1.344894
      dz2     :     0.051833  d :     0.341783
      dxz     :     0.072638
      dyz     :     0.076034
      dx2y2   :     0.091791
      dxy     :     0.049487
      f0      :     0.006278  f :     0.073387
      f+1     :     0.017677
      f-1     :     0.002636
      f+2     :     0.013908
      f-2     :     0.013911
      f+3     :     0.008982
      f-3     :     0.009995
 13 H s       :     0.568258  s :     0.568258
      pz      :     0.099819  p :     0.351176
      px      :     0.077513
      py      :     0.173844
      dz2     :     0.016417  d :     0.095590
      dxz     :     0.006483
      dyz     :     0.027831
      dx2y2   :     0.022622
      dxy     :     0.022237
 14 O s       :     3.123026  s :     3.123026
      pz      :     1.377624  p :     4.179846
      px      :     1.363982
      py      :     1.438240
      dz2     :     0.077805  d :     0.302926
      dxz     :     0.077436
      dyz     :     0.056140
      dx2y2   :     0.040500
      dxy     :     0.051045
      f0      :     0.013502  f :     0.070008
      f+1     :     0.014078
      f-1     :     0.010223
      f+2     :     0.011579
      f-2     :     0.009819
      f+3     :     0.003844
      f-3     :     0.006962
 15 H s       :     0.587527  s :     0.587527
      pz      :     0.092876  p :     0.373938
      px      :     0.165552
      py      :     0.115510
      dz2     :     0.013157  d :     0.102858
      dxz     :     0.023794
      dyz     :     0.008920
      dx2y2   :     0.029653
      dxy     :     0.027333
 16 O s       :     3.167028  s :     3.167028
      pz      :     1.534357  p :     4.440327
      px      :     1.366420
      py      :     1.539549
      dz2     :     0.014623  d :     0.098271
      dxz     :     0.031433
      dyz     :     0.010056
      dx2y2   :     0.010726
      dxy     :     0.031432
      f0      :     0.000416  f :     0.016920
      f+1     :     0.003529
      f-1     :     0.002401
      f+2     :     0.002225
      f-2     :     0.002959
      f+3     :     0.002987
      f-3     :     0.002404
 17 H s       :     0.626759  s :     0.626759
      pz      :     0.172858  p :     0.433188
      px      :     0.148259
      py      :     0.112071
      dz2     :     0.028247  d :     0.103380
      dxz     :     0.023727
      dyz     :     0.014748
      dx2y2   :     0.015301
      dxy     :     0.021357
 18 H s       :     0.617191  s :     0.617191
      pz      :     0.100492  p :     0.424495
      px      :     0.135725
      py      :     0.188278
      dz2     :     0.008939  d :     0.099689
      dxz     :     0.016720
      dyz     :     0.015898
      dx2y2   :     0.032919
      dxy     :     0.025213
 19 O s       :     3.169329  s :     3.169329
      pz      :     1.473166  p :     4.403034
      px      :     1.617531
      py      :     1.312337
      dz2     :     0.021750  d :     0.107801
      dxz     :     0.016740
      dyz     :     0.040529
      dx2y2   :     0.018172
      dxy     :     0.010610
      f0      :     0.003720  f :     0.020612
      f+1     :     0.002172
      f-1     :     0.004961
      f+2     :     0.004348
      f-2     :     0.002337
      f+3     :     0.001352
      f-3     :     0.001723
 20 H s       :     0.639035  s :     0.639035
      pz      :     0.165410  p :     0.408108
      px      :     0.129287
      py      :     0.113410
      dz2     :     0.030319  d :     0.110751
      dxz     :     0.022930
      dyz     :     0.025147
      dx2y2   :     0.015289
      dxy     :     0.017066
 21 H s       :     0.565172  s :     0.565172
      pz      :     0.126159  p :     0.429364
      px      :     0.102606
      py      :     0.200599
      dz2     :     0.011024  d :     0.088454
      dxz     :     0.006891
      dyz     :     0.027266
      dx2y2   :     0.019713
      dxy     :     0.023560
 22 O s       :     3.179960  s :     3.179960
      pz      :     1.530491  p :     4.430496
      px      :     1.533956
      py      :     1.366049
      dz2     :     0.017447  d :     0.111447
      dxz     :     0.015244
      dyz     :     0.031311
      dx2y2   :     0.007103
      dxy     :     0.040341
      f0      :     0.000584  f :     0.018987
      f+1     :     0.002514
      f-1     :     0.003443
      f+2     :     0.000915
      f-2     :     0.005094
      f+3     :     0.003876
      f-3     :     0.002561
 23 H s       :     0.618556  s :     0.618556
      pz      :     0.106208  p :     0.407058
      px      :     0.155666
      py      :     0.145184
      dz2     :     0.008899  d :     0.102770
      dxz     :     0.013896
      dyz     :     0.020812
      dx2y2   :     0.032599
      dxy     :     0.026564
 24 H s       :     0.627179  s :     0.627179
      pz      :     0.146184  p :     0.388624
      px      :     0.123463
      py      :     0.118977
      dz2     :     0.027892  d :     0.100521
      dxz     :     0.017731
      dyz     :     0.020541
      dx2y2   :     0.015420
      dxy     :     0.018937
 25 O s       :     3.188940  s :     3.188940
      pz      :     1.505534  p :     4.423020
      px      :     1.319686
      py      :     1.597801
      dz2     :     0.020908  d :     0.122351
      dxz     :     0.039716
      dyz     :     0.011112
      dx2y2   :     0.033118
      dxy     :     0.017498
      f0      :     0.002786  f :     0.019943
      f+1     :     0.006392
      f-1     :     0.001423
      f+2     :     0.004128
      f-2     :     0.001177
      f+3     :     0.001941
      f-3     :     0.002096
 26 H s       :     0.621855  s :     0.621855
      pz      :     0.174455  p :     0.406669
      px      :     0.116351
      py      :     0.115863
      dz2     :     0.029378  d :     0.102850
      dxz     :     0.024323
      dyz     :     0.021819
      dx2y2   :     0.011545
      dxy     :     0.015784
 27 H s       :     0.575865  s :     0.575865
      pz      :     0.116177  p :     0.455811
      px      :     0.224979
      py      :     0.114655
      dz2     :     0.010952  d :     0.093707
      dxz     :     0.028036
      dyz     :     0.006336
      dx2y2   :     0.021759
      dxy     :     0.026624
 28 O s       :     3.228789  s :     3.228789
      pz      :     1.485716  p :     4.465132
      px      :     1.477896
      py      :     1.501520
      dz2     :     0.013664  d :     0.089309
      dxz     :     0.020229
      dyz     :     0.019880
      dx2y2   :     0.006886
      dxy     :     0.028650
      f0      :     0.001314  f :     0.019503
      f+1     :     0.002607
      f-1     :     0.003406
      f+2     :     0.000914
      f-2     :     0.005353
      f+3     :     0.004424
      f-3     :     0.001485
 29 H s       :     0.604402  s :     0.604402
      pz      :     0.148727  p :     0.389270
      px      :     0.119499
      py      :     0.121044
      dz2     :     0.026920  d :     0.089830
      dxz     :     0.018426
      dyz     :     0.021098
      dx2y2   :     0.010372
      dxy     :     0.013014
 30 H s       :     0.626622  s :     0.626622
      pz      :     0.098865  p :     0.380638
      px      :     0.126563
      py      :     0.155210
      dz2     :     0.012794  d :     0.099445
      dxz     :     0.012743
      dyz     :     0.017903
      dx2y2   :     0.030884
      dxy     :     0.025120
 31 O s       :     3.189429  s :     3.189429
      pz      :     1.498224  p :     4.493785
      px      :     1.650704
      py      :     1.344857
      dz2     :     0.021253  d :     0.087859
      dxz     :     0.006049
      dyz     :     0.031398
      dx2y2   :     0.020047
      dxy     :     0.009113
      f0      :     0.003549  f :     0.018382
      f+1     :     0.001298
      f-1     :     0.005967
      f+2     :     0.001765
      f-2     :     0.001817
      f+3     :     0.002317
      f-3     :     0.001668
 32 H s       :     0.608270  s :     0.608270
      pz      :     0.111972  p :     0.415823
      px      :     0.121854
      py      :     0.181997
      dz2     :     0.009017  d :     0.101545
      dxz     :     0.002869
      dyz     :     0.032342
      dx2y2   :     0.024940
      dxy     :     0.032377
 33 H s       :     0.637245  s :     0.637245
      pz      :     0.184423  p :     0.411211
      px      :     0.128686
      py      :     0.098102
      dz2     :     0.036720  d :     0.108234
      dxz     :     0.030959
      dyz     :     0.024474
      dx2y2   :     0.007732
      dxy     :     0.008350
 34 O s       :     3.190978  s :     3.190978
      pz      :     1.451452  p :     4.456891
      px      :     1.416242
      py      :     1.589196
      dz2     :     0.025275  d :     0.073934
      dxz     :     0.006273
      dyz     :     0.014620
      dx2y2   :     0.023830
      dxy     :     0.003935
      f0      :     0.002498  f :     0.016274
      f+1     :     0.003002
      f-1     :     0.003651
      f+2     :     0.002581
      f-2     :     0.000174
      f+3     :     0.003226
      f-3     :     0.001142
 35 H s       :     0.624637  s :     0.624637
      pz      :     0.092966  p :     0.388383
      px      :     0.183199
      py      :     0.112217
      dz2     :     0.011170  d :     0.104103
      dxz     :     0.028962
      dyz     :     0.001890
      dx2y2   :     0.027657
      dxy     :     0.034424
 36 H s       :     0.617150  s :     0.617150
      pz      :     0.162765  p :     0.364216
      px      :     0.080580
      py      :     0.120872
      dz2     :     0.033779  d :     0.096313
      dxz     :     0.021345
      dyz     :     0.028561
      dx2y2   :     0.007082
      dxy     :     0.005546
 37 O s       :     3.261806  s :     3.261806
      pz      :     1.693942  p :     4.552012
      px      :     1.518306
      py      :     1.339765
      dz2     :     0.008627  d :     0.059569
      dxz     :     0.008787
      dyz     :     0.002701
      dx2y2   :     0.017667
      dxy     :     0.021786
      f0      :     0.001246  f :     0.017513
      f+1     :     0.001300
      f-1     :     0.001765
      f+2     :     0.001014
      f-2     :     0.001518
      f+3     :     0.005061
      f-3     :     0.005609
 38 H s       :     0.631351  s :     0.631351
      pz      :     0.122092  p :     0.382907
      px      :     0.169479
      py      :     0.091336
      dz2     :     0.012888  d :     0.095508
      dxz     :     0.024521
      dyz     :     0.008845
      dx2y2   :     0.028401
      dxy     :     0.020854
 39 H s       :     0.589706  s :     0.589706
      pz      :     0.095930  p :     0.338178
      px      :     0.099093
      py      :     0.143155
      dz2     :     0.007771  d :     0.085892
      dxz     :     0.003231
      dyz     :     0.025790
      dx2y2   :     0.020807
      dxy     :     0.028293
 40 O s       :     3.191947  s :     3.191947
      pz      :     1.524922  p :     4.466321
      px      :     1.536823
      py      :     1.404575
      dz2     :     0.008447  d :     0.066996
      dxz     :     0.017626
      dyz     :     0.008818
      dx2y2   :     0.027483
      dxy     :     0.004621
      f0      :     0.000411  f :     0.017302
      f+1     :     0.002835
      f-1     :     0.002742
      f+2     :     0.004566
      f-2     :     0.000506
      f+3     :     0.001618
      f-3     :     0.004624
 41 H s       :     0.645166  s :     0.645166
      pz      :     0.114402  p :     0.417435
      px      :     0.116666
      py      :     0.186367
      dz2     :     0.010746  d :     0.111250
      dxz     :     0.001149
      dyz     :     0.036208
      dx2y2   :     0.026426
      dxy     :     0.036720
 42 H s       :     0.613341  s :     0.613341
      pz      :     0.139588  p :     0.367087
      px      :     0.145608
      py      :     0.081891
      dz2     :     0.027594  d :     0.097110
      dxz     :     0.025064
      dyz     :     0.013562
      dx2y2   :     0.017020
      dxy     :     0.013869
 43 O s       :     3.184169  s :     3.184169
      pz      :     1.553477  p :     4.507353
      px      :     1.564173
      py      :     1.389703
      dz2     :     0.002843  d :     0.080229
      dxz     :     0.017644
      dyz     :     0.022421
      dx2y2   :     0.011643
      dxy     :     0.025678
      f0      :     0.002285  f :     0.015153
      f+1     :     0.000693
      f-1     :     0.001554
      f+2     :     0.000782
      f-2     :     0.004433
      f+3     :     0.003578
      f-3     :     0.001828
 44 H s       :     0.617914  s :     0.617914
      pz      :     0.101427  p :     0.346652
      px      :     0.109098
      py      :     0.136127
      dz2     :     0.014028  d :     0.090144
      dxz     :     0.009133
      dyz     :     0.021362
      dx2y2   :     0.021316
      dxy     :     0.024306
 45 H s       :     0.633659  s :     0.633659
      pz      :     0.154738  p :     0.459785
      px      :     0.169436
      py      :     0.135611
      dz2     :     0.025853  d :     0.109569
      dxz     :     0.022630
      dyz     :     0.016178
      dx2y2   :     0.023615
      dxy     :     0.021293
 46 O s       :     3.174631  s :     3.174631
      pz      :     1.449952  p :     4.462899
      px      :     1.461740
      py      :     1.551207
      dz2     :     0.004658  d :     0.066554
      dxz     :     0.018503
      dyz     :     0.022360
      dx2y2   :     0.007070
      dxy     :     0.013964
      f0      :     0.002092  f :     0.015954
      f+1     :     0.000776
      f-1     :     0.002695
      f+2     :     0.001991
      f-2     :     0.004578
      f+3     :     0.001134
      f-3     :     0.002688
 47 H s       :     0.654231  s :     0.654231
      pz      :     0.121624  p :     0.422875
      px      :     0.160726
      py      :     0.140525
      dz2     :     0.021779  d :     0.112896
      dxz     :     0.022889
      dyz     :     0.014660
      dx2y2   :     0.027199
      dxy     :     0.026368
 48 H s       :     0.620999  s :     0.620999
      pz      :     0.153208  p :     0.401939
      px      :     0.098604
      py      :     0.150127
      dz2     :     0.027373  d :     0.096616
      dxz     :     0.016143
      dyz     :     0.024136
      dx2y2   :     0.014954
      dxy     :     0.014011
 49 O s       :     3.164983  s :     3.164983
      pz      :     1.593179  p :     4.459279
      px      :     1.424223
      py      :     1.441876
      dz2     :     0.009163  d :     0.090327
      dxz     :     0.014576
      dyz     :     0.016415
      dx2y2   :     0.040048
      dxy     :     0.010125
      f0      :     0.002175  f :     0.016407
      f+1     :     0.001218
      f-1     :     0.001518
      f+2     :     0.003807
      f-2     :     0.000261
      f+3     :     0.004211
      f-3     :     0.003218
 50 H s       :     0.638101  s :     0.638101
      pz      :     0.130895  p :     0.401208
      px      :     0.174331
      py      :     0.095982
      dz2     :     0.019650  d :     0.108491
      dxz     :     0.031702
      dyz     :     0.006021
      dx2y2   :     0.024507
      dxy     :     0.026610
 51 H s       :     0.624335  s :     0.624335
      pz      :     0.117620  p :     0.389558
      px      :     0.089974
      py      :     0.181965
      dz2     :     0.013040  d :     0.100674
      dxz     :     0.004564
      dyz     :     0.030333
      dx2y2   :     0.028140
      dxy     :     0.024597
 52 O s       :     3.189499  s :     3.189499
      pz      :     1.396143  p :     4.507607
      px      :     1.547972
      py      :     1.563492
      dz2     :     0.007399  d :     0.059983
      dxz     :     0.024682
      dyz     :     0.014344
      dx2y2   :     0.001232
      dxy     :     0.012326
      f0      :     0.002271  f :     0.014660
      f+1     :     0.002707
      f-1     :     0.001264
      f+2     :     0.001832
      f-2     :     0.004165
      f+3     :     0.000650
      f-3     :     0.001770
 53 H s       :     0.624361  s :     0.624361
      pz      :     0.144802  p :     0.387406
      px      :     0.121445
      py      :     0.121158
      dz2     :     0.030588  d :     0.102862
      dxz     :     0.025773
      dyz     :     0.023258
      dx2y2   :     0.010705
      dxy     :     0.012539
 54 H s       :     0.631740  s :     0.631740
      pz      :     0.107760  p :     0.377384
      px      :     0.149455
      py      :     0.120168
      dz2     :     0.021513  d :     0.099255
      dxz     :     0.021638
      dyz     :     0.014444
      dx2y2   :     0.021304
      dxy     :     0.020357
 55 O s       :     3.178510  s :     3.178510
      pz      :     1.394835  p :     4.456200
      px      :     1.585045
      py      :     1.476321
      dz2     :     0.020675  d :     0.082058
      dxz     :     0.019187
      dyz     :     0.019212
      dx2y2   :     0.007114
      dxy     :     0.015870
      f0      :     0.002978  f :     0.016677
      f+1     :     0.004791
      f-1     :     0.000826
      f+2     :     0.000985
      f-2     :     0.003594
      f+3     :     0.002979
      f-3     :     0.000523
 56 H s       :     0.636398  s :     0.636398
      pz      :     0.113256  p :     0.438441
      px      :     0.150217
      py      :     0.174968
      dz2     :     0.018101  d :     0.108131
      dxz     :     0.012439
      dyz     :     0.020287
      dx2y2   :     0.030877
      dxy     :     0.026426
 57 H s       :     0.612730  s :     0.612730
      pz      :     0.151240  p :     0.363440
      px      :     0.121409
      py      :     0.090790
      dz2     :     0.031495  d :     0.095901
      dxz     :     0.028622
      dyz     :     0.022690
      dx2y2   :     0.006726
      dxy     :     0.006368
 58 O s       :     3.188046  s :     3.188046
      pz      :     1.585807  p :     4.449115
      px      :     1.527582
      py      :     1.335727
      dz2     :     0.008448  d :     0.086483
      dxz     :     0.024074
      dyz     :     0.015545
      dx2y2   :     0.022572
      dxy     :     0.015844
      f0      :     0.001997  f :     0.017077
      f+1     :     0.001126
      f-1     :     0.000942
      f+2     :     0.004229
      f-2     :     0.004173
      f+3     :     0.000188
      f-3     :     0.004423
 59 H s       :     0.617164  s :     0.617164
      pz      :     0.112630  p :     0.362793
      px      :     0.095024
      py      :     0.155140
      dz2     :     0.011534  d :     0.096026
      dxz     :     0.003242
      dyz     :     0.030361
      dx2y2   :     0.022957
      dxy     :     0.027932
 60 H s       :     0.625171  s :     0.625171
      pz      :     0.144860  p :     0.390305
      px      :     0.149296
      py      :     0.096150
      dz2     :     0.023929  d :     0.105521
      dxz     :     0.023072
      dyz     :     0.015643
      dx2y2   :     0.025730
      dxy     :     0.017148
 61 O s       :     3.208759  s :     3.208759
      pz      :     1.292699  p :     4.462673
      px      :     1.560505
      py      :     1.609469
      dz2     :     0.019970  d :     0.066106
      dxz     :     0.019792
      dyz     :     0.015430
      dx2y2   :     0.002876
      dxy     :     0.008039
      f0      :     0.003365  f :     0.017101
      f+1     :     0.003666
      f-1     :     0.003219
      f+2     :     0.000662
      f-2     :     0.004549
      f+3     :     0.000469
      f-3     :     0.001169
 62 H s       :     0.623121  s :     0.623121
      pz      :     0.098930  p :     0.384602
      px      :     0.152553
      py      :     0.133119
      dz2     :     0.021542  d :     0.100867
      dxz     :     0.019563
      dyz     :     0.016202
      dx2y2   :     0.023606
      dxy     :     0.019955
 63 H s       :     0.632551  s :     0.632551
      pz      :     0.144161  p :     0.380154
      px      :     0.115006
      py      :     0.120987
      dz2     :     0.027445  d :     0.098945
      dxz     :     0.031242
      dyz     :     0.031336
      dx2y2   :     0.005059
      dxy     :     0.003863
 64 O s       :     3.196100  s :     3.196100
      pz      :     1.351929  p :     4.531435
      px      :     1.606088
      py      :     1.573419
      dz2     :     0.019098  d :     0.083431
      dxz     :     0.024966
      dyz     :     0.024485
      dx2y2   :     0.008716
      dxy     :     0.006167
      f0      :     0.001639  f :     0.014858
      f+1     :     0.004499
      f-1     :     0.001881
      f+2     :     0.002818
      f-2     :     0.002782
      f+3     :     0.000880
      f-3     :     0.000358
 65 H s       :     0.607710  s :     0.607710
      pz      :     0.105885  p :     0.325865
      px      :     0.093837
      py      :     0.126144
      dz2     :     0.020111  d :     0.083287
      dxz     :     0.016774
      dyz     :     0.021855
      dx2y2   :     0.012993
      dxy     :     0.011555
 66 H s       :     0.633266  s :     0.633266
      pz      :     0.201155  p :     0.482224
      px      :     0.166255
      py      :     0.114814
      dz2     :     0.032764  d :     0.111966
      dxz     :     0.028801
      dyz     :     0.025490
      dx2y2   :     0.012802
      dxy     :     0.012108
 67 O s       :     3.180633  s :     3.180633
      pz      :     1.634243  p :     4.465856
      px      :     1.550846
      py      :     1.280767
      dz2     :     0.013238  d :     0.089040
      dxz     :     0.016425
      dyz     :     0.008674
      dx2y2   :     0.014331
      dxy     :     0.036372
      f0      :     0.001447  f :     0.018588
      f+1     :     0.002626
      f-1     :     0.001477
      f+2     :     0.001498
      f-2     :     0.002305
      f+3     :     0.006839
      f-3     :     0.002396
 68 H s       :     0.609186  s :     0.609186
      pz      :     0.109253  p :     0.369729
      px      :     0.142576
      py      :     0.117900
      dz2     :     0.009456  d :     0.095556
      dxz     :     0.013737
      dyz     :     0.020711
      dx2y2   :     0.026203
      dxy     :     0.025448
 69 H s       :     0.631519  s :     0.631519
      pz      :     0.125370  p :     0.395973
      px      :     0.133740
      py      :     0.136862
      dz2     :     0.011199  d :     0.106991
      dxz     :     0.009694
      dyz     :     0.029357
      dx2y2   :     0.026327
      dxy     :     0.030414
 70 O s       :     3.188581  s :     3.188581
      pz      :     1.414629  p :     4.491686
      px      :     1.576025
      py      :     1.501032
      dz2     :     0.004200  d :     0.062449
      dxz     :     0.021575
      dyz     :     0.020424
      dx2y2   :     0.014217
      dxy     :     0.002033
      f0      :     0.002132  f :     0.015551
      f+1     :     0.003289
      f-1     :     0.000567
      f+2     :     0.005248
      f-2     :     0.001753
      f+3     :     0.001501
      f-3     :     0.001060
 71 H s       :     0.626571  s :     0.626571
      pz      :     0.160445  p :     0.445382
      px      :     0.179632
      py      :     0.105304
      dz2     :     0.031095  d :     0.107971
      dxz     :     0.026426
      dyz     :     0.019797
      dx2y2   :     0.015822
      dxy     :     0.014832
 72 H s       :     0.621908  s :     0.621908
      pz      :     0.105695  p :     0.356859
      px      :     0.100428
      py      :     0.150736
      dz2     :     0.020541  d :     0.092530
      dxz     :     0.012181
      dyz     :     0.022347
      dx2y2   :     0.018549
      dxy     :     0.018912
 73 O s       :     3.213569  s :     3.213569
      pz      :     1.672572  p :     4.482562
      px      :     1.302871
      py      :     1.507119
      dz2     :     0.009950  d :     0.061564
      dxz     :     0.001926
      dyz     :     0.003998
      dx2y2   :     0.018005
      dxy     :     0.027685
      f0      :     0.001223  f :     0.017510
      f+1     :     0.002195
      f-1     :     0.001293
      f+2     :     0.000358
      f-2     :     0.000632
      f+3     :     0.006164
      f-3     :     0.005645
 74 H s       :     0.632190  s :     0.632190
      pz      :     0.122193  p :     0.393515
      px      :     0.099346
      py      :     0.171976
      dz2     :     0.010201  d :     0.103646
      dxz     :     0.011733
      dyz     :     0.025964
      dx2y2   :     0.032662
      dxy     :     0.023086
 75 H s       :     0.626976  s :     0.626976
      pz      :     0.114212  p :     0.370820
      px      :     0.143444
      py      :     0.113165
      dz2     :     0.008561  d :     0.096422
      dxz     :     0.029638
      dyz     :     0.004724
      dx2y2   :     0.022383
      dxy     :     0.031117
 76 O s       :     3.172601  s :     3.172601
      pz      :     1.626831  p :     4.460772
      px      :     1.326044
      py      :     1.507898
      dz2     :     0.010712  d :     0.076362
      dxz     :     0.011629
      dyz     :     0.005692
      dx2y2   :     0.024775
      dxy     :     0.023554
      f0      :     0.001846  f :     0.016610
      f+1     :     0.000807
      f-1     :     0.000689
      f+2     :     0.002766
      f-2     :     0.002857
      f+3     :     0.005751
      f-3     :     0.001895
 77 H s       :     0.640100  s :     0.640100
      pz      :     0.135581  p :     0.412603
      px      :     0.106796
      py      :     0.170227
      dz2     :     0.013868  d :     0.107125
      dxz     :     0.013286
      dyz     :     0.024982
      dx2y2   :     0.033305
      dxy     :     0.021684
 78 H s       :     0.623229  s :     0.623229
      pz      :     0.127584  p :     0.395276
      px      :     0.162147
      py      :     0.105545
      dz2     :     0.011982  d :     0.105880
      dxz     :     0.035980
      dyz     :     0.002307
      dx2y2   :     0.022348
      dxy     :     0.033265
 79 O s       :     3.214135  s :     3.214135
      pz      :     1.292416  p :     4.559239
      px      :     1.645255
      py      :     1.621569
      dz2     :     0.023979  d :     0.063169
      dxz     :     0.013017
      dyz     :     0.020507
      dx2y2   :     0.001367
      dxy     :     0.004299
      f0      :     0.003052  f :     0.013766
      f+1     :     0.002592
      f-1     :     0.003067
      f+2     :     0.000333
      f-2     :     0.003915
      f+3     :     0.000554
      f-3     :     0.000253
 80 H s       :     0.605101  s :     0.605101
      pz      :     0.129509  p :     0.396660
      px      :     0.127202
      py      :     0.139950
      dz2     :     0.018570  d :     0.085014
      dxz     :     0.017552
      dyz     :     0.019462
      dx2y2   :     0.016020
      dxy     :     0.013410
 81 H s       :     0.641469  s :     0.641469
      pz      :     0.157234  p :     0.385489
      px      :     0.115617
      py      :     0.112638
      dz2     :     0.030660  d :     0.101381
      dxz     :     0.033392
      dyz     :     0.032482
      dx2y2   :     0.002901
      dxy     :     0.001945
 82 O s       :     3.167579  s :     3.167579
      pz      :     1.619260  p :     4.408679
      px      :     1.334643
      py      :     1.454776
      dz2     :     0.009710  d :     0.082970
      dxz     :     0.009472
      dyz     :     0.013341
      dx2y2   :     0.026913
      dxy     :     0.023535
      f0      :     0.001609  f :     0.018874
      f+1     :     0.001987
      f-1     :     0.001562
      f+2     :     0.001207
      f-2     :     0.001222
      f+3     :     0.007184
      f-3     :     0.004103
 83 H s       :     0.627496  s :     0.627496
      pz      :     0.120084  p :     0.386416
      px      :     0.160269
      py      :     0.106063
      dz2     :     0.011760  d :     0.104300
      dxz     :     0.033539
      dyz     :     0.003525
      dx2y2   :     0.023099
      dxy     :     0.032377
 84 H s       :     0.629477  s :     0.629477
      pz      :     0.123032  p :     0.402904
      px      :     0.095732
      py      :     0.184140
      dz2     :     0.010763  d :     0.105231
      dxz     :     0.007666
      dyz     :     0.030099
      dx2y2   :     0.032900
      dxy     :     0.023802
 85 O s       :     3.241799  s :     3.241799
      pz      :     1.375889  p :     4.540242
      px      :     1.652643
      py      :     1.511710
      dz2     :     0.017120  d :     0.065556
      dxz     :     0.012287
      dyz     :     0.017714
      dx2y2   :     0.015385
      dxy     :     0.003050
      f0      :     0.003128  f :     0.016252
      f+1     :     0.004155
      f-1     :     0.000829
      f+2     :     0.004224
      f-2     :     0.001235
      f+3     :     0.000470
      f-3     :     0.002210
 86 H s       :     0.612477  s :     0.612477
      pz      :     0.090811  p :     0.378006
      px      :     0.101095
      py      :     0.186100
      dz2     :     0.016411  d :     0.090170
      dxz     :     0.007862
      dyz     :     0.022352
      dx2y2   :     0.020804
      dxy     :     0.022741
 87 H s       :     0.614035  s :     0.614035
      pz      :     0.141845  p :     0.345425
      px      :     0.119287
      py      :     0.084293
      dz2     :     0.028272  d :     0.088380
      dxz     :     0.026972
      dyz     :     0.021699
      dx2y2   :     0.006323
      dxy     :     0.005114
 88 O s       :     3.188041  s :     3.188041
      pz      :     1.575544  p :     4.460920
      px      :     1.335863
      py      :     1.549512
      dz2     :     0.006323  d :     0.064478
      dxz     :     0.022483
      dyz     :     0.007825
      dx2y2   :     0.014306
      dxy     :     0.013541
      f0      :     0.002597  f :     0.016408
      f+1     :     0.000606
      f-1     :     0.000361
      f+2     :     0.005005
      f-2     :     0.004049
      f+3     :     0.003633
      f-3     :     0.000156
 89 H s       :     0.626574  s :     0.626574
      pz      :     0.127142  p :     0.361335
      px      :     0.137383
      py      :     0.096810
      dz2     :     0.016662  d :     0.094614
      dxz     :     0.028732
      dyz     :     0.006736
      dx2y2   :     0.018688
      dxy     :     0.023797
 90 H s       :     0.634000  s :     0.634000
      pz      :     0.139012  p :     0.404357
      px      :     0.109222
      py      :     0.156123
      dz2     :     0.018306  d :     0.108282
      dxz     :     0.018070
      dyz     :     0.021186
      dx2y2   :     0.030851
      dxy     :     0.019868
 91 Q 
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355 Q 
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567 Q 
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570 Q 
571 Q 
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573 Q 
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577 Q 
578 Q 
579 Q 
580 Q 
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586 Q 
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595 Q 
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620 Q 
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624 Q 
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626 Q 
627 Q 
628 Q 
629 Q 
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632 Q 
633 Q 
634 Q 
635 Q 
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637 Q 
638 Q 
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651 Q 
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654 Q 
655 Q 
656 Q 
657 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      6.2649     6.0000    -0.2649     3.7639     3.7639    -0.0000
  1 H      0.8370     1.0000     0.1630     0.9965     0.9965    -0.0000
  2 H      0.7451     1.0000     0.2549     0.9391     0.9391    -0.0000
  3 C      6.1504     6.0000    -0.1504     3.7092     3.7092     0.0000
  4 H      0.8450     1.0000     0.1550     1.0032     1.0032     0.0000
  5 H      0.8552     1.0000     0.1448     1.0304     1.0304     0.0000
  6 C      6.2433     6.0000    -0.2433     3.7701     3.7701     0.0000
  7 H      0.8677     1.0000     0.1323     1.0147     1.0147     0.0000
  8 H      0.8240     1.0000     0.1760     0.9990     0.9990     0.0000
  9 C      6.2160     6.0000    -0.2160     3.8306     3.8306     0.0000
 10 H      0.8302     1.0000     0.1698     0.9788     0.9788    -0.0000
 11 H      0.7669     1.0000     0.2331     0.9176     0.9176     0.0000
 12 O      8.4044     8.0000    -0.4044     1.9125     1.9125     0.0000
 13 H      0.8697     1.0000     0.1303     1.1096     1.1096     0.0000
 14 O      8.4480     8.0000    -0.4480     1.7563     1.7563    -0.0000
 15 H      0.8469     1.0000     0.1531     1.0651     1.0651    -0.0000
 16 O      8.5779     8.0000    -0.5779     1.9595     1.9595     0.0000
 17 H      0.7233     1.0000     0.2767     0.9568     0.9568     0.0000
 18 H      0.7061     1.0000     0.2939     0.9453     0.9453     0.0000
 19 O      8.5283     8.0000    -0.5283     1.9064     1.9064     0.0000
 20 H      0.8209     1.0000     0.1791     1.0110     1.0110     0.0000
 21 H      0.6266     1.0000     0.3734     0.9008     0.9008     0.0000
 22 O      8.4351     8.0000    -0.4351     1.9705     1.9705    -0.0000
 23 H      0.7905     1.0000     0.2095     1.0195     1.0195    -0.0000
 24 H      0.7993     1.0000     0.2007     1.0218     1.0218     0.0000
 25 O      8.5974     8.0000    -0.5974     2.0142     2.0142     0.0000
 26 H      0.7799     1.0000     0.2201     1.0107     1.0107     0.0000
 27 H      0.6283     1.0000     0.3717     0.8706     0.8706     0.0000
 28 O      8.5538     8.0000    -0.5538     1.9193     1.9193    -0.0000
 29 H      0.7005     1.0000     0.2995     0.9402     0.9402    -0.0000
 30 H      0.7718     1.0000     0.2282     0.9663     0.9663    -0.0000
 31 O      8.4947     8.0000    -0.4947     1.9228     1.9228     0.0000
 32 H      0.7230     1.0000     0.2770     1.0118     1.0118     0.0000
 33 H      0.7955     1.0000     0.2045     1.0620     1.0620     0.0000
 34 O      8.5917     8.0000    -0.5917     1.8945     1.8945    -0.0000
 35 H      0.6832     1.0000     0.3168     0.9021     0.9021    -0.0000
 36 H      0.7033     1.0000     0.2967     0.9583     0.9583     0.0000
 37 O      8.6236     8.0000    -0.6236     1.8423     1.8423     0.0000
 38 H      0.7372     1.0000     0.2628     0.9934     0.9934     0.0000
 39 H      0.6381     1.0000     0.3619     0.9196     0.9196     0.0000
 40 O      8.4703     8.0000    -0.4703     1.9784     1.9784     0.0000
 41 H      0.7989     1.0000     0.2011     1.0052     1.0052     0.0000
 42 H      0.7142     1.0000     0.2858     0.9622     0.9622    -0.0000
 43 O      8.5765     8.0000    -0.5765     1.8556     1.8556     0.0000
 44 H      0.6983     1.0000     0.3017     0.9536     0.9536     0.0000
 45 H      0.7299     1.0000     0.2701     0.9491     0.9491     0.0000
 46 O      8.4959     8.0000    -0.4959     1.8632     1.8632     0.0000
 47 H      0.7839     1.0000     0.2161     0.9900     0.9900     0.0000
 48 H      0.7310     1.0000     0.2690     0.9519     0.9519    -0.0000
 49 O      8.4291     8.0000    -0.4291     1.8877     1.8877     0.0000
 50 H      0.7988     1.0000     0.2012     1.0227     1.0227    -0.0000
 51 H      0.7693     1.0000     0.2307     0.9919     0.9919     0.0000
 52 O      8.5966     8.0000    -0.5966     1.8955     1.8955    -0.0000
 53 H      0.6897     1.0000     0.3103     0.9325     0.9325    -0.0000
 54 H      0.7125     1.0000     0.2875     0.9577     0.9577    -0.0000
 55 O      8.5052     8.0000    -0.5052     1.8774     1.8774     0.0000
 56 H      0.7875     1.0000     0.2125     0.9947     0.9947     0.0000
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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
652 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
653 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
654 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
655 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
656 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
657 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 ) :   0.9887 B(  0-C ,  2-H ) :   0.9523 B(  0-C ,  3-C ) :   0.8706 
B(  0-C ,  6-C ) :   0.1063 B(  0-C , 14-O ) :   0.7526 B(  3-C ,  4-H ) :   0.9657 
B(  3-C ,  5-H ) :   1.0174 B(  3-C ,  6-C ) :   0.8187 B(  6-C ,  7-H ) :   1.0269 
B(  6-C ,  8-H ) :   0.9830 B(  6-C ,  9-C ) :   0.8500 B(  9-C , 10-H ) :   0.9931 
B(  9-C , 11-H ) :   0.9723 B(  9-C , 12-O ) :   0.8605 B( 12-O , 13-H ) :   0.9262 
B( 13-H , 34-O ) :   0.1052 B( 14-O , 15-H ) :   0.9699 B( 16-O , 17-H ) :   0.9144 
B( 16-O , 18-H ) :   0.9017 B( 19-O , 20-H ) :   0.9937 B( 19-O , 21-H ) :   0.8248 
B( 22-O , 23-H ) :   0.9583 B( 22-O , 24-H ) :   0.9741 B( 25-O , 26-H ) :   0.9587 
B( 25-O , 27-H ) :   0.8444 B( 28-O , 29-H ) :   0.8986 B( 28-O , 30-H ) :   0.9466 
B( 31-O , 32-H ) :   0.9347 B( 31-O , 33-H ) :   1.0149 B( 34-O , 35-H ) :   0.8928 
B( 34-O , 36-H ) :   0.9451 B( 37-O , 38-H ) :   0.9389 B( 37-O , 39-H ) :   0.9081 
B( 40-O , 41-H ) :   0.9834 B( 40-O , 42-H ) :   0.9548 B( 43-O , 44-H ) :   0.9352 
B( 43-O , 45-H ) :   0.9191 B( 46-O , 47-H ) :   0.9762 B( 46-O , 48-H ) :   0.9025 
B( 49-O , 50-H ) :   0.9951 B( 49-O , 51-H ) :   0.9447 B( 52-O , 53-H ) :   0.9288 
B( 52-O , 54-H ) :   0.9479 B( 55-O , 56-H ) :   0.9596 B( 55-O , 57-H ) :   0.9330 
B( 58-O , 59-H ) :   0.9474 B( 58-O , 60-H ) :   0.9454 B( 61-O , 62-H ) :   0.9398 
B( 61-O , 63-H ) :   0.9613 B( 64-O , 65-H ) :   0.8957 B( 64-O , 66-H ) :   0.9302 
B( 67-O , 68-H ) :   0.8960 B( 67-O , 69-H ) :   0.9860 B( 70-O , 71-H ) :   0.8959 
B( 70-O , 72-H ) :   0.9289 B( 73-O , 74-H ) :   0.9516 B( 73-O , 75-H ) :   0.9611 
B( 76-O , 77-H ) :   0.9835 B( 76-O , 78-H ) :   0.9294 B( 79-O , 80-H ) :   0.8524 
B( 79-O , 81-H ) :   0.9737 B( 82-O , 83-H ) :   0.9708 B( 82-O , 84-H ) :   0.9622 
B( 85-O , 86-H ) :   0.8729 B( 85-O , 87-H ) :   0.9239 B( 88-O , 89-H ) :   0.9661 
B( 88-O , 90-H ) :   0.9508 

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

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

Total SCF time: 0 days 0 hours 6 min 59 sec 

Total time                  ....     419.037 sec
Sum of individual times     ....     405.800 sec  ( 96.8%)

Fock matrix formation       ....     356.916 sec  ( 85.2%)
  Split-RI-J                ....      29.544 sec  (  8.3% of F)
  Chain of spheres X        ....     300.351 sec  ( 84.2% of F)
  XC integration            ....      21.604 sec  (  6.1% of F)
    Basis function eval.    ....       3.944 sec  ( 18.3% of XC)
    Density eval.           ....       8.536 sec  ( 39.5% of XC)
    XC-Functional eval.     ....       0.241 sec  (  1.1% of XC)
    XC-Potential eval.      ....       5.753 sec  ( 26.6% of XC)
Diagonalization             ....       7.662 sec  (  1.8%)
Density matrix formation    ....       1.371 sec  (  0.3%)
Population analysis         ....       2.301 sec  (  0.5%)
Initial guess               ....       3.830 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       7.994 sec  (  1.9%)
SOSCF solution              ....       7.479 sec  (  1.8%)
Grid generation             ....      18.247 sec  (  4.4%)

Maximum memory used throughout the entire SCF-calculation: 821.4 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2402.945283253671
-------------------------   --------------------



           ************************************************************
           *        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                  ...  658
Basis set dimensions             ... 2266
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 ( 23.5 sec)
RI-J gradient            (SHARK) ... done (  6.9 sec)
COSX-gradient                    ... done ( 78.4 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1701 FIXED CARTESIAN COORDINATES
   1   C   :   -0.023627503   -0.004282096    0.002756385
   2   H   :    0.009186097   -0.000926981   -0.008951481
   3   H   :    0.005525670    0.004720139    0.004960899
   4   C   :    0.032230456    0.000218289    0.031018738
   5   H   :   -0.010286746    0.007469640   -0.033463466
   6   H   :   -0.021159445   -0.013100729    0.002579943
   7   C   :   -0.015959180   -0.017543597   -0.015460491
   8   H   :    0.006662381    0.001017970    0.009374582
   9   H   :   -0.005536308   -0.000680668    0.012945236
  10   C   :    0.034213114    0.009115182    0.005439787
  11   H   :   -0.000642544    0.011299506   -0.021537196
  12   H   :   -0.012665587   -0.003133791   -0.012761089
  13   O   :   -0.007069939   -0.005768519    0.006242830
  14   H   :    0.006532091   -0.002331720    0.009483953
  15   O   :   -0.001185369    0.022525292    0.021314291
  16   H   :    0.009226234   -0.009047161   -0.006373692
  17   O   :   -0.003516362   -0.022347942   -0.018687648
  18   H   :    0.002650408    0.007688539    0.012647115
  19   H   :    0.005436802    0.008437627    0.004204672
  20   O   :    0.011882131    0.038312414   -0.014848606
  21   H   :   -0.011109162   -0.025117219    0.026174392
  22   H   :   -0.003752733   -0.014821051   -0.006529979
  23   O   :   -0.006271289   -0.001839851   -0.007977303
  24   H   :    0.007728672    0.014000114    0.007675515
  25   H   :    0.000109837   -0.009147396   -0.004400740
  26   O   :    0.010813796   -0.001571293   -0.001493814
  27   H   :   -0.005397401    0.002962753    0.003384444
  28   H   :   -0.005584995   -0.002491029   -0.006997362
  29   O   :    0.009110223   -0.018549934    0.021256931
  30   H   :   -0.006271326    0.014511024   -0.018959293
  31   H   :   -0.002402364    0.008776113   -0.003751726
  32   O   :    0.006704321   -0.002357998    0.028658467
  33   H   :   -0.001435897    0.007930654    0.012216726
  34   H   :    0.001752314   -0.021982687   -0.025402399
  35   O   :   -0.015386049    0.010008894    0.001490595
  36   H   :    0.019378475    0.001318926   -0.005550016
  37   H   :    0.006847465    0.002818701    0.001344501
  38   O   :    0.026888572   -0.024968545   -0.008044991
  39   H   :   -0.014486304   -0.001578790    0.000286209
  40   H   :   -0.012804622    0.009698284    0.002620665
  41   O   :   -0.000754804    0.035849204   -0.007441475
  42   H   :   -0.002357952   -0.038579164    0.009494554
  43   H   :   -0.004478520    0.009187566   -0.004271699
  44   O   :   -0.036900526    0.045310463    0.039400475
  45   H   :   -0.003134694   -0.018934041   -0.016804809
  46   H   :    0.033733847   -0.018982257   -0.017352104
  47   O   :    0.047390161   -0.022001399    0.012785235
  48   H   :   -0.038557090    0.026335547   -0.017541519
  49   H   :   -0.006411508    0.001991707   -0.001308132
  50   O   :    0.033371669   -0.012925067    0.019796633
  51   H   :   -0.029499497    0.005725117   -0.007584337
  52   H   :   -0.007030849    0.007069541   -0.002368793
  53   O   :    0.024013344    0.005025294    0.018504796
  54   H   :   -0.016042207   -0.005082037   -0.017797584
  55   H   :   -0.009751603   -0.004109588   -0.002290452
  56   O   :   -0.013612069   -0.025155514    0.016278797
  57   H   :    0.018208627    0.022988553   -0.010513301
  58   H   :    0.000266328   -0.003301084    0.000343643
  59   O   :   -0.013082244   -0.017443173    0.022361028
  60   H   :    0.002243494    0.002937879   -0.010115232
  61   H   :    0.022221434    0.010634302   -0.016979848
  62   O   :    0.001701994    0.001207428    0.010874281
  63   H   :   -0.008882462    0.006642370   -0.015632321
  64   H   :    0.005809313    0.000008655    0.003775362
  65   O   :   -0.038719871   -0.018462005   -0.077537831
  66   H   :   -0.003718463    0.029906295    0.031795671
  67   H   :    0.028227759   -0.011028367    0.027999542
  68   O   :   -0.018312247    0.038294019    0.005180357
  69   H   :   -0.003778025   -0.013979333   -0.000963772
  70   H   :    0.015850276   -0.025302062    0.000382189
  71   O   :   -0.033802581   -0.011553406    0.048577892
  72   H   :    0.023931728   -0.003892817   -0.023725570
  73   H   :    0.003467152    0.010408177   -0.014281208
  74   O   :    0.021698157    0.004163449   -0.006896597
  75   H   :   -0.017702569   -0.008051237   -0.002149852
  76   H   :    0.001037169    0.011632931    0.000646214
  77   O   :    0.014187100    0.025069252    0.016640462
  78   H   :    0.010549916   -0.015336117   -0.004001467
  79   H   :   -0.035968500   -0.006461561   -0.010179986
  80   O   :    0.008040624   -0.001130139    0.036519082
  81   H   :    0.002288496   -0.012486503   -0.030153241
  82   H   :   -0.011615038    0.010318900    0.001955253
  83   O   :   -0.008300467   -0.019021183   -0.001017328
  84   H   :    0.021069886    0.001028841    0.010322612
  85   H   :   -0.010234229    0.018154233   -0.009111173
  86   O   :    0.013444808   -0.010289611   -0.012400747
  87   H   :   -0.002472289    0.021800666   -0.023514544
  88   H   :   -0.009275096   -0.007780835    0.024795986
  89   O   :    0.024830417    0.028982133    0.012485923
  90   H   :   -0.008825105   -0.002983373    0.007108364
  91   H   :   -0.019281700   -0.027955883   -0.024240523
  92   Q   :   -0.245256291   -0.007557025    0.154728320
  93   Q   :    0.147187393    0.261154142   -0.049913415
  94   Q   :    0.095114383   -0.238586764   -0.116251356
  95   Q   :   -0.015194861    0.042888040   -0.265146874
  96   Q   :   -0.171050456    0.183822455    0.201825486
  97   Q   :    0.176782541   -0.222763146    0.058156832
  98   Q   :    0.090261636    0.190544593    0.184208007
  99   Q   :    0.137930720   -0.162427707   -0.172769635
 100   Q   :   -0.229707972   -0.022142563   -0.019330948
 101   Q   :    0.161222636    0.142276497   -0.145594938
 102   Q   :    0.032494588   -0.155986183    0.191341000
 103   Q   :   -0.190016846    0.013294066   -0.045007922
 104   Q   :   -0.105117298   -0.284529299    0.008553914
 105   Q   :   -0.110371907    0.232915822    0.134489924
 106   Q   :    0.205215333    0.053318745   -0.142782481
 107   Q   :   -0.034996673    0.095729676   -0.248252264
 108   Q   :   -0.168309391   -0.145587006    0.148660718
 109   Q   :    0.195099684    0.046768173    0.094431950
 110   Q   :   -0.063154654    0.226672883    0.127650261
 111   Q   :   -0.169697598   -0.188510296   -0.106415354
 112   Q   :    0.225534144   -0.050981281   -0.025382997
 113   Q   :    0.063918287   -0.245651630    0.054217963
 114   Q   :   -0.030309538    0.202179983    0.234345069
 115   Q   :   -0.042030944    0.049259038   -0.286018184
 116   Q   :    0.305968271    0.005605273   -0.085485989
 117   Q   :   -0.075400052   -0.018963323    0.239536759
 118   Q   :   -0.226335710    0.018584929   -0.162048440
 119   Q   :    0.023107061    0.288449702   -0.064654339
 120   Q   :   -0.148741335   -0.086508921    0.246879390
 121   Q   :    0.136552492   -0.204959815   -0.177132220
 122   Q   :    0.156875814    0.037526967    0.190747927
 123   Q   :   -0.281956475   -0.078260577   -0.002452248
 124   Q   :    0.119215433    0.038719977   -0.191065619
 125   Q   :    0.108956174   -0.154259576    0.220811696
 126   Q   :   -0.129961818   -0.132951983   -0.244334021
 127   Q   :    0.025258063    0.288690378    0.033324485
 128   Q   :    0.052285744   -0.285074534    0.000955029
 129   Q   :   -0.253160552    0.111012669   -0.053394708
 130   Q   :    0.215120470    0.156614090    0.041268518
 131   Q   :    0.029564990    0.286941853    0.058930902
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 410   Q   :    0.007998961    0.000829111   -0.256093798
 411   Q   :    0.087390731    0.209250489    0.186453058
 412   Q   :   -0.087293378   -0.216669726    0.083403335
 413   Q   :   -0.062010581   -0.260897028    0.057203416
 414   Q   :   -0.233363632    0.209264988    0.021959664
 415   Q   :    0.281866086    0.065569445   -0.080041670
 416   Q   :    0.153597875   -0.143988947   -0.141187789
 417   Q   :    0.066282290    0.108774554    0.272351676
 418   Q   :   -0.227128517    0.047095571   -0.127798461
 419   Q   :    0.204705187    0.145357123   -0.112811098
 420   Q   :   -0.191743731   -0.163793006   -0.166951997
 421   Q   :   -0.018466563    0.015252806    0.287482346
 422   Q   :    0.023746353    0.272245192    0.065091866
 423   Q   :   -0.253576491   -0.134633572   -0.062605543
 424   Q   :    0.229982870   -0.131604987   -0.002761765
 425   Q   :    0.089824190   -0.294302973   -0.094457271
 426   Q   :   -0.301844258    0.002504864    0.171240706
 427   Q   :    0.204458820    0.295198947   -0.071286294
 428   Q   :   -0.170979977    0.043959572    0.222554704
 429   Q   :    0.096718687    0.186942790   -0.169091048
 430   Q   :    0.074651724   -0.235631176   -0.037840500
 431   Q   :   -0.170300720    0.174096009   -0.210196649
 432   Q   :    0.264130095   -0.045509655   -0.033093713
 433   Q   :   -0.098380129   -0.124920192    0.225463166
 434   Q   :    0.076782951   -0.227950706    0.061984403
 435   Q   :    0.118564325    0.223341308   -0.020921577
 436   Q   :   -0.191939427    0.000348757   -0.031009894
 437   Q   :   -0.232871720   -0.121466410   -0.035172243
 438   Q   :    0.249383602   -0.080232043   -0.086462539
 439   Q   :   -0.004852645    0.204559990    0.124162496
 440   Q   :   -0.141502257   -0.094757718   -0.212558523
 441   Q   :   -0.022772717    0.286520304    0.085566873
 442   Q   :    0.160493920   -0.190724247    0.124841687
 443   Q   :   -0.223716413   -0.144492454    0.025474767
 444   Q   :    0.201923096    0.002514450   -0.197937850
 445   Q   :    0.023190326    0.134656422    0.165801735
 446   Q   :   -0.030078713   -0.253543664   -0.107506485
 447   Q   :   -0.061795040    0.241299680   -0.142011785
 448   Q   :    0.081528552    0.016036189    0.254526464
 449   Q   :    0.290460444    0.003759084   -0.106286422
 450   Q   :   -0.189741735    0.191987680   -0.056460043
 451   Q   :   -0.095481874   -0.203550465    0.159732259
 452   Q   :   -0.106306658    0.202918992   -0.130466973
 453   Q   :    0.183987578   -0.192175154   -0.087400766
 454   Q   :   -0.067880258   -0.006676896    0.205466029
 455   Q   :   -0.002517851    0.064296687   -0.288779488
 456   Q   :   -0.181217818   -0.183031932    0.083716075
 457   Q   :    0.177194960    0.113940737    0.192297533
 458   Q   :   -0.173526262    0.135527324   -0.179423052
 459   Q   :   -0.095414664   -0.213518893    0.168693687
 460   Q   :    0.266700226    0.065653659    0.017600619
 461   Q   :   -0.021716843    0.227523514   -0.148391338
 462   Q   :   -0.142329995   -0.084117177    0.218862882
 463   Q   :    0.167950483   -0.130293915   -0.061089076
 464   Q   :    0.171795564    0.160116819    0.125419462
 465   Q   :    0.080367450   -0.227737529   -0.127042014
 466   Q   :   -0.249628025    0.083041856   -0.000130221
 467   Q   :   -0.160572759   -0.192457735    0.119907796
 468   Q   :    0.144859748   -0.032830199   -0.227213989
 469   Q   :    0.009447024    0.215485363    0.105133273
 470   Q   :   -0.122716159    0.086060712   -0.237269477
 471   Q   :    0.066430429    0.160528584    0.181309413
 472   Q   :    0.049361805   -0.238843348    0.059831504
 473   Q   :    0.088847661   -0.241756757   -0.120760642
 474   Q   :   -0.171278379    0.156934612   -0.095581909
 475   Q   :    0.094911723    0.066748926    0.217564760
 476   Q   :   -0.275571223    0.032265766    0.045364678
 477   Q   :    0.105247942   -0.254669528   -0.061106333
 478   Q   :    0.164434322    0.214945920    0.007303377
 479   Q   :    0.261760095   -0.014179690    0.242300420
 480   Q   :   -0.267789554    0.112639197    0.098214373
 481   Q   :    0.012436353   -0.102305690   -0.339077251
 482   Q   :   -0.096992732   -0.219011138   -0.168279041
 483   Q   :   -0.094665027    0.247465779    0.046434668
 484   Q   :    0.183881549   -0.027767363    0.109572703
 485   Q   :    0.127741456   -0.189429388   -0.187070548
 486   Q   :    0.137234013    0.216988295    0.126619923
 487   Q   :   -0.271781719   -0.041067806    0.066641741
 488   Q   :    0.053622012   -0.242659988    0.097827553
 489   Q   :    0.154152695    0.157086053   -0.147521699
 490   Q   :   -0.202919399    0.087535438    0.040087155
 491   Q   :   -0.010495614   -0.072697078    0.239997644
 492   Q   :    0.073484539   -0.114310503   -0.230406425
 493   Q   :   -0.055621766    0.192509761   -0.009829396
 494   Q   :   -0.030181674   -0.027419913   -0.285705761
 495   Q   :    0.150074836    0.224746585    0.122219379
 496   Q   :   -0.119148281   -0.202594496    0.165735038
 497   Q   :    0.197367049    0.073131795    0.162113970
 498   Q   :   -0.225793150   -0.077126009    0.067784489
 499   Q   :    0.032280374   -0.002928128   -0.236379452
 500   Q   :    0.124798004   -0.181897944   -0.178755815
 501   Q   :   -0.218710236   -0.038762190    0.164573268
 502   Q   :    0.103846162    0.222594165    0.017723311
 503   Q   :   -0.213148917    0.013665916    0.089849142
 504   Q   :    0.180952784    0.180678576   -0.108215237
 505   Q   :    0.034620855   -0.194010146    0.012240366
 506   Q   :    0.065375691    0.111544179   -0.264524873
 507   Q   :    0.022974163    0.137599677    0.220047754
 508   Q   :   -0.090233383   -0.238588010    0.041224088
 509   Q   :   -0.094185880   -0.203889698   -0.149670973
 510   Q   :   -0.160909823    0.179396983    0.156703547
 511   Q   :    0.253985333    0.029375363   -0.009209009
 512   Q   :    0.037151182   -0.225862025    0.210608147
 513   Q   :   -0.190143691   -0.006953751   -0.222120744
 514   Q   :    0.139838566    0.231718962    0.020682935
 515   Q   :    0.213527641   -0.020152119    0.056943884
 516   Q   :   -0.136406373   -0.019572935   -0.228715302
 517   Q   :   -0.072011191    0.028399587    0.178698868
 518   Q   :    0.255219543    0.023809933    0.180073509
 519   Q   :   -0.004375549   -0.040750901   -0.287615347
 520   Q   :   -0.244003773    0.019241563    0.098576029
 521   Q   :    0.189914399    0.153642052   -0.123870609
 522   Q   :    0.005966906   -0.202254981    0.162689356
 523   Q   :   -0.191136362    0.055243676   -0.038313758
 524   Q   :    0.181694707    0.070087452   -0.202948114
 525   Q   :   -0.269036668   -0.046988730   -0.058372820
 526   Q   :    0.077763745   -0.014118085    0.262331399
 527   Q   :    0.169879883    0.040277845   -0.259784570
 528   Q   :    0.091887576    0.082830187    0.248931942
 529   Q   :   -0.248065110   -0.123325756    0.005150864
 530   Q   :    0.039417380    0.270335489    0.124768395
 531   Q   :   -0.208362206   -0.059832951   -0.215409396
 532   Q   :    0.172360919   -0.198977449    0.083123453
 533   Q   :    0.174578241   -0.118189347    0.198383452
 534   Q   :   -0.107273301    0.242594295    0.005222801
 535   Q   :   -0.063832490   -0.123721429   -0.194645483
 536   Q   :   -0.053137790   -0.253400467   -0.134892567
 537   Q   :   -0.014356992    0.019459567    0.294020675
 538   Q   :    0.061234726    0.230851835   -0.163674306
 539   Q   :   -0.082682550   -0.063459126   -0.233188968
 540   Q   :    0.218294039    0.183957777    0.075201044
 541   Q   :   -0.124933406   -0.121262969    0.168446757
 542   Q   :    0.056355363    0.257519486   -0.095590365
 543   Q   :   -0.209491956   -0.049914548    0.164467289
 544   Q   :    0.160325834   -0.188112327   -0.079892697
 545   Q   :    0.022828245   -0.178660956    0.196324686
 546   Q   :    0.097873393   -0.073026667   -0.290157848
 547   Q   :   -0.107291737    0.253099604    0.088317736
 548   Q   :    0.301745041   -0.023686142    0.006660398
 549   Q   :   -0.187705311   -0.110168067    0.160981197
 550   Q   :   -0.110956739    0.128209250   -0.169512406
 551   Q   :   -0.175558677    0.220373031   -0.059794097
 552   Q   :    0.232083075    0.020840885    0.099363337
 553   Q   :   -0.047674207   -0.236274973   -0.044317866
 554   Q   :   -0.164301767    0.064128959   -0.214586302
 555   Q   :    0.311477159    0.021185962   -0.004166889
 556   Q   :   -0.148353590   -0.089795833    0.225633008
 557   Q   :    0.104741816    0.067313764   -0.256228892
 558   Q   :   -0.256452855    0.023566029    0.070350286
 559   Q   :    0.148532197   -0.080190255    0.180840746
 560   Q   :    0.087691354    0.236243321   -0.146219780
 561   Q   :    0.013015217   -0.034819226    0.247330209
 562   Q   :   -0.095845133   -0.192175510   -0.101066837
 563   Q   :    0.216198809    0.166368498    0.059385432
 564   Q   :   -0.271096367    0.035852865   -0.071564328
 565   Q   :    0.055621549   -0.192384570    0.012674435
 566   Q   :    0.240770372   -0.183159274    0.063931680
 567   Q   :   -0.244224188   -0.068644868   -0.139428791
 568   Q   :   -0.000017155    0.260771914    0.073209759
 569   Q   :   -0.062024239   -0.234614836    0.092614088
 570   Q   :    0.043598388    0.222555490    0.132467083
 571   Q   :    0.011423854    0.015775639   -0.227924301
 572   Q   :    0.289117157   -0.053551443    0.108183018
 573   Q   :   -0.105621117   -0.179488536   -0.151334618
 574   Q   :   -0.170194542    0.223675919    0.049607795
 575   Q   :    0.012043522    0.263421927    0.203155883
 576   Q   :    0.064829667   -0.007609693   -0.252116881
 577   Q   :   -0.086329561   -0.260233098    0.053545330
 578   Q   :    0.204652950    0.198291321   -0.058610710
 579   Q   :    0.009116485   -0.266888070   -0.083746338
 580   Q   :   -0.210030302    0.066468899    0.152291000
 581   Q   :    0.203424381   -0.131935698    0.067859473
 582   Q   :   -0.089584509    0.216951343    0.052225557
 583   Q   :   -0.108616547   -0.084540896   -0.133727927
 584   Q   :   -0.140816321    0.027763957   -0.217717318
 585   Q   :    0.213910460   -0.147056615    0.026751199
 586   Q   :   -0.077138741    0.123887658    0.202769920
 587   Q   :   -0.032310689   -0.225926659    0.129830726
 588   Q   :    0.074686235   -0.006066981   -0.269359225
 589   Q   :   -0.043733888    0.238840892    0.143829203
 590   Q   :    0.135124225   -0.071303646   -0.227971075
 591   Q   :   -0.173448189    0.210212569    0.058550960
 592   Q   :    0.034332244   -0.132233883    0.162097693
 593   Q   :   -0.093064957   -0.261681494   -0.105123848
 594   Q   :   -0.169095923    0.154167649    0.141316987
 595   Q   :    0.272061714    0.108681686   -0.038884317
 596   Q   :   -0.066377157    0.094538574    0.246574674
 597   Q   :    0.123910240   -0.240628935   -0.055010147
 598   Q   :   -0.061123556    0.145067228   -0.191416478
 599   Q   :   -0.019711674   -0.203343417    0.188367227
 600   Q   :   -0.159315468    0.041699046   -0.222451352
 601   Q   :    0.181896104    0.161555496    0.024824831
 602   Q   :    0.272254879   -0.024484889   -0.104195769
 603   Q   :   -0.232948494    0.108870111   -0.130349717
 604   Q   :   -0.041109291   -0.082898074    0.235353326
 605   Q   :    0.231661324    0.109275951    0.074504095
 606   Q   :   -0.070283464   -0.283807614   -0.066092382
 607   Q   :   -0.170374969    0.169195877   -0.004159570
 608   Q   :   -0.101899185   -0.242438972    0.033104588
 609   Q   :   -0.087523305    0.229455460    0.131133911
 610   Q   :    0.194267619   -0.007155598   -0.164740526
 611   Q   :   -0.049037691    0.209577472    0.182636593
 612   Q   :   -0.066623527   -0.018232745   -0.279606352
 613   Q   :    0.114863194   -0.187042772    0.087275959
 614   Q   :   -0.218171757    0.001447487    0.145192083
 615   Q   :    0.061479498    0.163470782   -0.185129889
 616   Q   :    0.139827644   -0.169885042    0.042310099
 617   Q   :   -0.076259466    0.177609940    0.186696827
 618   Q   :   -0.151488049   -0.038962353   -0.264461618
 619   Q   :    0.223726523   -0.129871157    0.072470515
 620   Q   :   -0.118982928    0.161370945   -0.157957855
 621   Q   :    0.021816477   -0.283316128    0.012714167
 622   Q   :    0.097404380    0.112807246    0.151259974
 623   Q   :    0.077816749    0.156999182    0.205930671
 624   Q   :    0.217745500   -0.085301516   -0.253201658
 625   Q   :   -0.300381356   -0.081232918    0.036035976
 626   Q   :    0.038159660   -0.283069932   -0.109228441
 627   Q   :   -0.099081877    0.211065735   -0.170550331
 628   Q   :    0.068689412    0.065420757    0.284677531
 629   Q   :    0.122253937   -0.183176564   -0.108834355
 630   Q   :   -0.167737785   -0.028816868    0.200195520
 631   Q   :    0.047737709    0.217294376   -0.099852059
 632   Q   :    0.087463470    0.212698203   -0.168729451
 633   Q   :   -0.218127269   -0.017588752    0.143622443
 634   Q   :    0.127407298   -0.198252277    0.019081200
 635   Q   :   -0.187584213    0.018521337   -0.140427374
 636   Q   :    0.208076044    0.098871409    0.023439868
 637   Q   :   -0.007970356   -0.121232700    0.115596269
 638   Q   :   -0.159876484    0.030792174    0.228500113
 639   Q   :    0.040926809    0.142479391   -0.192039228
 640   Q   :    0.122546663   -0.190696415   -0.027736193
 641   Q   :   -0.032152159    0.100765214   -0.285845141
 642   Q   :    0.038866816    0.166275049    0.222423402
 643   Q   :    0.006593412   -0.257463084    0.066094394
 644   Q   :   -0.190259875    0.170641351    0.115446201
 645   Q   :    0.052843743   -0.059987242   -0.256145947
 646   Q   :    0.138858469   -0.105959025    0.143822930
 647   Q   :    0.254424175    0.058092534    0.091199875
 648   Q   :   -0.052652856   -0.153149612   -0.211182083
 649   Q   :   -0.192249259    0.092236424    0.118681629
 650   Q   :   -0.160709716   -0.098898231   -0.203050187
 651   Q   :   -0.059966117    0.201842487    0.155302639
 652   Q   :    0.215279151   -0.103560856    0.035775412
 653   Q   :    0.168295429   -0.096258475    0.201274396
 654   Q   :   -0.033292366    0.233617144   -0.079848738
 655   Q   :   -0.140112489   -0.157354678   -0.118186868
 656   Q   :    0.178026077   -0.103161732    0.103875087
 657   Q   :   -0.212315023    0.133821519    0.088682854
 658   Q   :    0.026140551   -0.029987893   -0.189619647

Difference to translation invariance:
           :    0.0003954590    0.0004368997    0.0001720698

Difference to rotation invariance:
           :   -0.0030401009    0.0066807573    0.0026781148

Norm of the cartesian gradient     ...    6.5373206564
RMS gradient                       ...    0.1471384625
MAX gradient                       ...    0.3390772509

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

Total SCF gradient time            ...      135.643 sec

One electron gradient       ....      23.547 sec  ( 17.4%)
RI-J Coulomb gradient       ....       6.869 sec  (  5.1%)
COSX gradient               ....      78.403 sec  ( 57.8%)
XC gradient                 ....      10.867 sec  (  8.0%)

Maximum memory used throughout the entire SCFGRAD-calculation: 597.6 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                                         ... final000.orca.gbw
Electron density                                ... final000.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (19.489293, 22.300896 20.717075)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.96085       0.02061       1.71464
Nuclear contribution   :    -18.09060       3.07843     -14.41475
                        -----------------------------------------
Total Dipole Moment    :    -17.12975       3.09904     -12.70011
                        -----------------------------------------
Magnitude (a.u.)       :     21.54820
Magnitude (Debye)      :     54.77118



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002515     0.001548     0.001194 
Rotational constants in MHz :    75.407422    46.415800    35.790679 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.988300   -21.040485     4.543816 
x,y,z [Debye]:    -2.512059   -53.480663    11.549463 

 

Timings for individual modules:

Sum of individual times         ...      573.778 sec (=   9.563 min)
GTO integral calculation        ...       11.115 sec (=   0.185 min)   1.9 %
SCF iterations                  ...      423.089 sec (=   7.051 min)  73.7 %
SCF Gradient evaluation         ...      139.574 sec (=   2.326 min)  24.3 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 9 minutes 41 seconds 139 msec
