
                                 *****************
                                 * 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 = final017.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  9.59  10.42  10.76  #1
| 28>   H  9.59  10.49  11.87  #2
| 29>   H  9.78  9.36  10.57  #3
| 30>   C  10.59  11.42  10.27  #4
| 31>   H  10.99  11.1  9.26  #5
| 32>   H  10  12.34  10.22  #6
| 33>   C  11.8  11.55  11.15  #7
| 34>   H  11.65  12.05  12.11  #8
| 35>   H  12.57  12.24  10.74  #9
| 36>   C  12.37  10.22  11.46  #10
| 37>   H  12.72  9.7  10.56  #11
| 38>   H  11.6  9.71  11.99  #12
| 39>   O  13.47  10.26  12.43  #13
| 40>   H  14.08  10.92  12.23  #14
| 41>   O  8.19  10.79  10.37  #15
| 42>   H  7.61  10.28  10.86  #16
| 43>   O  16.78  10.64  11.04  #17
| 44>   H  17.51  10.6  11.66  #18
| 45>   H  16.78  11.55  10.73  #19
| 46>   O  8.04  7.31  10.41  #20
| 47>   H  7.16  6.9  10.54  #21
| 48>   H  8.07  7.3  9.44  #22
| 49>   O  8.08  10.48  7.76  #23
| 50>   H  8.34  11.32  7.38  #24
| 51>   H  8.05  10.63  8.72  #25
| 52>   O  10.56  7.11  11.52  #26
| 53>   H  10.28  7.33  12.41  #27
| 54>   H  9.7  7.17  11.01  #28
| 55>   O  8.45  13.46  13.31  #29
| 56>   H  8.28  12.52  13.28  #30
| 57>   H  7.59  13.87  13.16  #31
| 58>   O  14.38  14.94  11.39  #32
| 59>   H  13.84  14.48  12.06  #33
| 60>   H  15.2  15.19  11.91  #34
| 61>   O  7.39  12.84  6.08  #35
| 62>   H  7.64  13.47  5.42  #36
| 63>   H  6.44  12.95  6.36  #37
| 64>   O  7.19  9.06  12.43  #38
| 65>   H  7.67  8.26  12.17  #39
| 66>   H  7.81  9.54  12.93  #40
| 67>   O  12.3  14.13  13.73  #41
| 68>   H  11.55  14.46  13.19  #42
| 69>   H  11.93  13.37  14.24  #43
| 70>   O  17.12  10.11  13.95  #44
| 71>   H  16.47  9.47  13.77  #45
| 72>   H  17.82  9.66  14.49  #46
| 73>   O  13.08  7.05  10.1  #47
| 74>   H  12.23  7.27  10.58  #48
| 75>   H  12.79  6.26  9.66  #49
| 76>   O  9.82  7.48  14.06  #50
| 77>   H  10.66  7.32  14.58  #51
| 78>   H  9.03  7.11  14.57  #52
| 79>   O  10.37  15.04  11.9  #53
| 80>   H  10.12  14.59  11.09  #54
| 81>   H  9.64  14.81  12.52  #55
| 82>   O  5.58  14.63  12.98  #56
| 83>   H  5.25  15.49  13.28  #57
| 84>   H  4.87  13.98  13.07  #58
| 85>   O  11.76  11.99  15.07  #59
| 86>   H  11.1  11.45  14.6  #60
| 87>   H  12.63  11.53  15.06  #61
| 88>   O  6.12  7.19  8.17  #62
| 89>   H  5.68  7.63  8.92  #63
| 90>   H  5.96  6.19  8.15  #64
| 91>   O  10.5  14.75  8.68  #65
| 92>   H  9.61  15.15  8.51  #66
| 93>   H  11.1  15.47  8.87  #67
| 94>   O  7.4  13.73  16.28  #68
| 95>   H  7.33  12.96  15.65  #69
| 96>   H  8.37  13.94  16.29  #70
| 97>   O  8.84  4.55  11.88  #71
| 98>   H  8.88  4.64  12.87  #72
| 99>   H  8.11  5.1  11.69  #73
|100>   O  9.07  10.65  14.1  #74
|101>   H  8.62  10.74  14.97  #75
|102>   H  9.54  9.78  14.13  #76
|103>   O  15.8  13.08  9.94  #77
|104>   H  15.18  13.83  10.09  #78
|105>   H  15.41  12.68  9.12  #79
|106>   O  19.74  11.06  12.1  #80
|107>   H  20.64  11.41  12.19  #81
|108>   H  19.54  10.76  13.05  #82
|109>   O  16.5  9.02  9.11  #83
|110>   H  17.38  9.1  8.69  #84
|111>   H  16.57  9.55  9.86  #85
|112>   O  9.5  8.18  8.16  #86
|113>   H  10.31  8.33  7.64  #87
|114>   H  8.99  8.97  8.18  #88
|115>   O  14.06  10.74  15.35  #89
|116>   H  14.03  10.56  16.33  #90
|117>   H  13.84  9.93  14.87  #91
|118>   O  18.28  13.34  13.09  #92
|119>   H  18.72  12.64  12.54  #93
|120>   H  17.92  12.98  13.88  #94
|121>   O  14.03  8.6  8.01  #95
|122>   H  13.57  8.07  8.68  #96
|123>   H  14.95  8.6  8.37  #97
|124>   O  6.55  13.4  9.67  #98
|125>   H  6.11  12.98  8.86  #99
|126>   H  6.9  12.65  10.11  #100
|127>   O  14.17  8.25  13.92  #101
|128>   H  13.97  8.87  13.19  #102
|129>   H  14.55  7.53  13.45  #103
|130>   O  5.49  11.19  7.89  #104
|131>   H  4.9  10.93  7.12  #105
|132>   H  6.34  10.73  7.61  #106
|133>   O  5.77  5.26  10.99  #107
|134>   H  5.98  4.78  10.21  #108
|135>   H  4.9  5.62  10.85  #109
|136>   Q  0.6645  9.36$  18.92$  9.61$
|137>   Q  0.6645  9.53$  19.7$  8.39$
|138>   Q  -1.3290  9.79$  19.37$  9.09$
|139>   Q  0.6645  4.18$  13.74$  6.82$
|140>   Q  0.6645  4.37$  14.61$  5.66$
|141>   Q  -1.3290  4.66$  14.18$  6.31$
|142>   Q  0.6645  16.55$  3.88$  16.59$
|143>   Q  0.6645  15.79$  3.14$  15.39$
|144>   Q  -1.3290  16.13$  3.23$  16.18$
|145>   Q  0.6645  15.32$  19.12$  6.54$
|146>   Q  0.6645  14.49$  17.97$  6.15$
|147>   Q  -1.3290  15.2$  18.33$  6.36$
|148>   Q  0.6645  12.53$  13.42$  2.3$
|149>   Q  0.6645  11.9$  14.15$  1.13$
|150>   Q  -1.3290  12.39$  14.09$  1.82$
|151>   Q  0.6645  18.05$  9.27$  18.33$
|152>   Q  0.6645  18.4$  9.57$  16.85$
|153>   Q  -1.3290  18.49$  9.61$  17.68$
|154>   Q  0.6645  2.9$  6.81$  7.49$
|155>   Q  0.6645  4.22$  7.35$  7.07$
|156>   Q  -1.3290  3.46$  7.07$  6.91$
|157>   Q  0.6645  6.11$  15.79$  11.15$
|158>   Q  0.6645  5.51$  16.4$  9.86$
|159>   Q  -1.3290  6.08$  16.32$  10.49$
|160>   Q  0.6645  9.25$  20.26$  15.95$
|161>   Q  0.6645  10.53$  19.69$  16.54$
|162>   Q  -1.3290  9.86$  19.69$  16.02$
|163>   Q  0.6645  20.15$  12.86$  7.72$
|164>   Q  0.6645  19.45$  11.5$  8.05$
|165>   Q  -1.3290  20.05$  12.09$  8.11$
|166>   Q  0.6645  16.45$  17.26$  16.37$
|167>   Q  0.6645  15.03$  17.54$  17.1$
|168>   Q  -1.3290  15.88$  17.61$  16.92$
|169>   Q  0.6645  18.08$  12.62$  5.46$
|170>   Q  0.6645  18.17$  12.73$  3.89$
|171>   Q  -1.3290  18.14$  13.04$  4.71$
|172>   Q  0.6645  16.65$  4.89$  7.63$
|173>   Q  0.6645  16.04$  3.91$  8.67$
|174>   Q  -1.3290  16.65$  4.22$  8.15$
|175>   Q  0.6645  9.87$  3.41$  4.9$
|176>   Q  0.6645  10.02$  2.63$  6.32$
|177>   Q  -1.3290  9.65$  2.89$  5.53$
|178>   Q  0.6645  6.56$  7.63$  4.97$
|179>   Q  0.6645  6.68$  8.23$  6.28$
|180>   Q  -1.3290  6.51$  8.25$  5.48$
|181>   Q  0.6645  4.55$  14.48$  18.32$
|182>   Q  0.6645  5.73$  13.83$  17.64$
|183>   Q  -1.3290  5.29$  14.13$  18.31$
|184>   Q  0.6645  16.56$  17.94$  7.96$
|185>   Q  0.6645  18.08$  17.75$  7.79$
|186>   Q  -1.3290  17.34$  17.68$  8.2$
|187>   Q  0.6645  13.34$  4.05$  8.91$
|188>   Q  0.6645  12.88$  4.88$  7.74$
|189>   Q  -1.3290  12.82$  4.54$  8.5$
|190>   Q  0.6645  17.85$  4.39$  13.39$
|191>   Q  0.6645  17.63$  3.65$  12.11$
|192>   Q  -1.3290  17.5$  3.84$  12.9$
|193>   Q  0.6645  19.33$  13.45$  16.81$
|194>   Q  0.6645  18.05$  14.44$  16.42$
|195>   Q  -1.3290  18.74$  14.09$  16.92$
|196>   Q  0.6645  8$  8.92$  4.34$
|197>   Q  0.6645  9.02$  9.92$  4.03$
|198>   Q  -1.3290  8.58$  9.25$  3.86$
|199>   Q  0.6645  1.24$  9.3$  4.92$
|200>   Q  0.6645  2.05$  8.6$  6.09$
|201>   Q  -1.3290  1.68$  9.26$  5.7$
|202>   Q  0.6645  2.45$  12.26$  4.59$
|203>   Q  0.6645  1.83$  12.68$  5.94$
|204>   Q  -1.3290  1.85$  12.55$  5.07$
|205>   Q  0.6645  9.83$  -0.53$  9.83$
|206>   Q  0.6645  9.09$  0.54$  10.69$
|207>   Q  -1.3290  9.51$  0.25$  10.02$
|208>   Q  0.6645  13.25$  15.16$  14.96$
|209>   Q  0.6645  13.68$  16.49$  15.63$
|210>   Q  -1.3290  13.47$  15.64$  15.6$
|211>   Q  0.6645  6.28$  3.15$  5.77$
|212>   Q  0.6645  7.73$  3.25$  5.23$
|213>   Q  -1.3290  6.88$  3.33$  5.2$
|214>   Q  0.6645  2.74$  9.89$  17.83$
|215>   Q  0.6645  2.44$  10.4$  19.31$
|216>   Q  -1.3290  2.37$  10.37$  18.46$
|217>   Q  0.6645  20.12$  9.02$  15.04$
|218>   Q  0.6645  20.28$  10.31$  15.65$
|219>   Q  -1.3290  20.03$  9.81$  15.03$
|220>   Q  0.6645  14.8$  11.47$  18.35$
|221>   Q  0.6645  13.34$  11.22$  18.5$
|222>   Q  -1.3290  14.1$  11.08$  18.17$
|223>   Q  0.6645  4.41$  13.76$  3.47$
|224>   Q  0.6645  4.79$  12.24$  3.52$
|225>   Q  -1.3290  4.43$  12.97$  3.21$
|226>   Q  0.6645  8.81$  4.67$  14.99$
|227>   Q  0.6645  7.43$  5.17$  14.64$
|228>   Q  -1.3290  8.22$  5.24$  14.94$
|229>   Q  0.6645  11.33$  11.45$  17.1$
|230>   Q  0.6645  10.49$  11.79$  18.53$
|231>   Q  -1.3290  11.04$  11.33$  17.93$
|232>   Q  0.6645  1.76$  14.8$  14.29$
|233>   Q  0.6645  0.44$  14.59$  13.45$
|234>   Q  -1.3290  1.26$  14.47$  13.66$
|235>   Q  0.6645  5.31$  15.75$  7.2$
|236>   Q  0.6645  4.13$  16.66$  7.56$
|237>   Q  -1.3290  4.95$  16.44$  7.51$
|238>   Q  0.6645  12.43$  6.57$  16.32$
|239>   Q  0.6645  13.04$  7.23$  14.94$
|240>   Q  -1.3290  12.43$  6.86$  15.5$
|241>   Q  0.6645  6.8$  10.31$  16.15$
|242>   Q  0.6645  5.66$  11.21$  15.46$
|243>   Q  -1.3290  6.47$  10.9$  15.6$
|244>   Q  0.6645  18.08$  6.03$  10.8$
|245>   Q  0.6645  17.44$  7.5$  10.52$
|246>   Q  -1.3290  17.62$  6.79$  10.99$
|247>   Q  0.6645  12.22$  11.05$  1.46$
|248>   Q  0.6645  11.96$  11$  2.93$
|249>   Q  -1.3290  11.84$  11.26$  2.18$
|250>   Q  0.6645  16.12$  6.71$  5.87$
|251>   Q  0.6645  17.29$  5.7$  5.84$
|252>   Q  -1.3290  16.84$  6.34$  6.17$
|253>   Q  0.6645  9.67$  4.66$  9.55$
|254>   Q  0.6645  10.01$  4$  8.38$
|255>   Q  -1.3290  9.49$  4.44$  8.83$
|256>   Q  0.6645  14.4$  18.92$  15.44$
|257>   Q  0.6645  13.01$  18.31$  14.83$
|258>   Q  -1.3290  13.68$  18.44$  15.39$
|259>   Q  0.6645  19.56$  14.77$  13.47$
|260>   Q  0.6645  20.34$  15.97$  13.88$
|261>   Q  -1.3290  20.21$  15.32$  13.42$
|262>   Q  0.6645  16.56$  10.26$  3.41$
|263>   Q  0.6645  15.8$  11.56$  3.19$
|264>   Q  -1.3290  15.87$  10.74$  3.33$
|265>   Q  0.6645  3.64$  6.72$  12.19$
|266>   Q  0.6645  2.55$  5.61$  12.13$
|267>   Q  -1.3290  3.06$  6.2$  11.8$
|268>   Q  0.6645  5.22$  5.2$  16.66$
|269>   Q  0.6645  4.96$  4.97$  15.2$
|270>   Q  -1.3290  5$  5.44$  15.91$
|271>   Q  0.6645  15.4$  14.91$  17.8$
|272>   Q  0.6645  14.81$  14.66$  16.44$
|273>   Q  -1.3290  15.37$  14.51$  17.06$
|274>   Q  0.6645  17.15$  14.72$  12.77$
|275>   Q  0.6645  16.85$  15.99$  11.96$
|276>   Q  -1.3290  16.81$  15.5$  12.63$
|277>   Q  0.6645  12.65$  19.58$  5.84$
|278>   Q  0.6645  12.31$  19.31$  4.44$
|279>   Q  -1.3290  12.64$  19.14$  5.16$
|280>   Q  0.6645  10.21$  16.91$  12.43$
|281>   Q  0.6645  9.78$  17.62$  13.74$
|282>   Q  -1.3290  9.95$  17.56$  12.91$
|283>   Q  0.6645  11.8$  14.69$  20.9$
|284>   Q  0.6645  12.91$  13.51$  20.45$
|285>   Q  -1.3290  12.59$  14.33$  20.66$
|286>   Q  0.6645  11.43$  1.02$  10.53$
|287>   Q  0.6645  11.73$  2.09$  11.63$
|288>   Q  -1.3290  11.74$  1.31$  11.28$
|289>   Q  0.6645  11.57$  8.54$  5.41$
|290>   Q  0.6645  11.92$  7.15$  6.09$
|291>   Q  -1.3290  11.48$  7.89$  5.94$
|292>   Q  0.6645  14.32$  8.2$  5.93$
|293>   Q  0.6645  14.39$  7.92$  4.46$
|294>   Q  -1.3290  14.6$  7.78$  5.26$
|295>   Q  0.6645  4.25$  16.51$  3.84$
|296>   Q  0.6645  5.54$  15.79$  3.83$
|297>   Q  -1.3290  4.75$  15.86$  3.97$
|298>   Q  0.6645  15.01$  9.3$  18.42$
|299>   Q  0.6645  15.95$  8.61$  19.58$
|300>   Q  -1.3290  15.43$  8.67$  18.87$
|301>   Q  0.6645  11.06$  11.08$  5.54$
|302>   Q  0.6645  10.82$  12.55$  5.49$
|303>   Q  -1.3290  10.58$  11.76$  5.52$
|304>   Q  0.6645  1.34$  5.54$  8.74$
|305>   Q  0.6645  2.19$  6.09$  9.83$
|306>   Q  -1.3290  1.97$  5.98$  9.03$
|307>   Q  0.6645  15.27$  3.31$  5.1$
|308>   Q  0.6645  13.81$  3.62$  4.93$
|309>   Q  -1.3290  14.46$  3.11$  5.05$
|310>   Q  0.6645  4.19$  17.71$  13.67$
|311>   Q  0.6645  3.58$  16.65$  14.55$
|312>   Q  -1.3290  4.21$  16.96$  14.08$
|313>   Q  0.6645  3.45$  11.93$  13.34$
|314>   Q  0.6645  2.58$  13.18$  12.97$
|315>   Q  -1.3290  3.3$  12.71$  13$
|316>   Q  0.6645  5.99$  2.07$  11.79$
|317>   Q  0.6645  4.78$  1.87$  10.97$
|318>   Q  -1.3290  5.22$  1.85$  11.67$
|319>   Q  0.6645  3.34$  15.99$  10.93$
|320>   Q  0.6645  3.23$  16.6$  12.28$
|321>   Q  -1.3290  2.96$  16.41$  11.52$
|322>   Q  0.6645  10.35$  1.76$  8.58$
|323>   Q  0.6645  11.7$  2.21$  7.9$
|324>   Q  -1.3290  10.85$  2.15$  7.98$
|325>   Q  0.6645  6.22$  20.35$  10.99$
|326>   Q  0.6645  5.52$  21.67$  11.61$
|327>   Q  -1.3290  5.61$  20.84$  11.39$
|328>   Q  0.6645  5.8$  3.5$  13.55$
|329>   Q  0.6645  5.83$  4.84$  12.73$
|330>   Q  -1.3290  6.04$  4.31$  13.38$
|331>   Q  0.6645  21.21$  9.48$  8.22$
|332>   Q  0.6645  21.85$  9.26$  6.86$
|333>   Q  -1.3290  21.19$  9.33$  7.38$
|334>   Q  0.6645  10.26$  5.84$  17.78$
|335>   Q  0.6645  9.7$  7.12$  18.44$
|336>   Q  -1.3290  10.28$  6.68$  18$
|337>   Q  0.6645  11.19$  17.61$  5.05$
|338>   Q  0.6645  11.19$  16.7$  3.86$
|339>   Q  -1.3290  10.84$  17.08$  4.51$
|340>   Q  0.6645  14.53$  0.44$  9.91$
|341>   Q  0.6645  13.81$  0.9$  11.11$
|342>   Q  -1.3290  14.48$  0.69$  10.7$
|343>   Q  0.6645  9.7$  5.73$  5.11$
|344>   Q  0.6645  10.46$  6.3$  3.84$
|345>   Q  -1.3290  10.26$  5.73$  4.42$
|346>   Q  0.6645  9.8$  9.89$  17.53$
|347>   Q  0.6645  9.54$  8.47$  16.77$
|348>   Q  -1.3290  9.41$  9.28$  17.07$
|349>   Q  0.6645  9.45$  16.29$  15.89$
|350>   Q  0.6645  9.61$  17.91$  15.66$
|351>   Q  -1.3290  9.4$  17.07$  15.46$
|352>   Q  0.6645  1.52$  12.72$  10.79$
|353>   Q  0.6645  2.98$  12.64$  11.06$
|354>   Q  -1.3290  2.3$  12.47$  10.6$
|355>   Q  0.6645  13.29$  9.53$  4.18$
|356>   Q  0.6645  13.14$  10.97$  4.84$
|357>   Q  -1.3290  12.86$  10.22$  4.52$
|358>   Q  0.6645  16.4$  5.86$  19.52$
|359>   Q  0.6645  17.94$  5.52$  19.53$
|360>   Q  -1.3290  17.22$  5.89$  19.81$
|361>   Q  0.6645  21.26$  7.14$  10.3$
|362>   Q  0.6645  20.8$  5.86$  11.14$
|363>   Q  -1.3290  21.25$  6.29$  10.54$
|364>   Q  0.6645  11.28$  15.19$  5.28$
|365>   Q  0.6645  11.36$  14.5$  6.7$
|366>   Q  -1.3290  11.45$  14.56$  5.85$
|367>   Q  0.6645  6.51$  0.29$  8.72$
|368>   Q  0.6645  7.95$  0.71$  8.91$
|369>   Q  -1.3290  7.19$  0.73$  8.56$
|370>   Q  0.6645  11.95$  4.52$  10.73$
|371>   Q  0.6645  10.72$  4.31$  11.49$
|372>   Q  -1.3290  11.5$  4.16$  11.32$
|373>   Q  0.6645  4.89$  14.29$  9.97$
|374>   Q  0.6645  3.33$  14.08$  9.6$
|375>   Q  -1.3290  4.03$  14.49$  9.89$
|376>   Q  0.6645  13.12$  13.58$  5.55$
|377>   Q  0.6645  14.38$  13.1$  4.8$
|378>   Q  -1.3290  13.75$  13.03$  5.4$
|379>   Q  0.6645  8.45$  8.72$  19.28$
|380>   Q  0.6645  7.66$  8.19$  20.54$
|381>   Q  -1.3290  8.09$  8.13$  19.79$
|382>   Q  0.6645  5.05$  9.83$  9.21$
|383>   Q  0.6645  4.04$  9.16$  10.09$
|384>   Q  -1.3290  4.79$  9.21$  9.67$
|385>   Q  0.6645  7.49$  4.06$  8.62$
|386>   Q  0.6645  6.09$  3.51$  8.24$
|387>   Q  -1.3290  6.62$  4.05$  8.63$
|388>   Q  0.6645  8.42$  12.52$  19.54$
|389>   Q  0.6645  9.14$  13.8$  18.91$
|390>   Q  -1.3290  9.05$  13.06$  19.34$
|391>   Q  0.6645  13.99$  1.18$  7.92$
|392>   Q  0.6645  13.51$  2.09$  6.74$
|393>   Q  -1.3290  13.47$  1.72$  7.5$
|394>   Q  0.6645  6.52$  12.38$  20.88$
|395>   Q  0.6645  6.28$  12.58$  19.36$
|396>   Q  -1.3290  6.57$  12.19$  20.06$
|397>   Q  0.6645  18.61$  14.37$  18.77$
|398>   Q  0.6645  18.58$  14.56$  20.46$
|399>   Q  -1.3290  18.87$  14.35$  19.66$
|400>   Q  0.6645  6.2$  7.36$  16.53$
|401>   Q  0.6645  6.92$  8.18$  17.6$
|402>   Q  -1.3290  6.32$  8.02$  17.05$
|403>   Q  0.6645  17.45$  11.57$  17.86$
|404>   Q  0.6645  16.81$  12.81$  18.22$
|405>   Q  -1.3290  16.86$  11.98$  18.24$
|406>   Q  0.6645  14.37$  5.35$  18.37$
|407>   Q  0.6645  14.49$  6.73$  19.1$
|408>   Q  -1.3290  14.67$  5.9$  18.96$
|409>   Q  0.6645  17.43$  16.25$  14.24$
|410>   Q  0.6645  18.63$  16.57$  15.33$
|411>   Q  -1.3290  17.88$  16.24$  15.02$
|412>   Q  0.6645  16.37$  19.37$  12.11$
|413>   Q  0.6645  15.69$  20.72$  12.22$
|414>   Q  -1.3290  16.29$  20.18$  12.33$
|415>   Q  0.6645  7.48$  16.55$  8.61$
|416>   Q  0.6645  7.33$  15.07$  8.86$
|417>   Q  -1.3290  7.71$  15.75$  8.53$
|418>   Q  0.6645  7.26$  19.15$  14.14$
|419>   Q  0.6645  7.11$  19.87$  12.85$
|420>   Q  -1.3290  7.1$  19.81$  13.7$
|421>   Q  0.6645  3.88$  2.52$  6.76$
|422>   Q  0.6645  4.28$  3.95$  6.99$
|423>   Q  -1.3290  4.28$  3.13$  7.16$
|424>   Q  0.6645  4.19$  8.79$  16.59$
|425>   Q  0.6645  2.8$  8.25$  16.24$
|426>   Q  -1.3290  3.38$  8.83$  16.4$
|427>   Q  0.6645  20.8$  9.52$  10.82$
|428>   Q  0.6645  22.29$  9.29$  10.4$
|429>   Q  -1.3290  21.42$  9.17$  10.37$
|430>   Q  0.6645  13.21$  11.31$  21.3$
|431>   Q  0.6645  11.78$  11.51$  20.55$
|432>   Q  -1.3290  12.63$  11.62$  20.72$
|433>   Q  0.6645  13.93$  4.14$  16.36$
|434>   Q  0.6645  12.49$  4.2$  17$
|435>   Q  -1.3290  13.28$  4.5$  16.79$
|436>   Q  0.6645  19.09$  3.22$  10.46$
|437>   Q  0.6645  18.04$  3.94$  9.55$
|438>   Q  -1.3290  18.56$  3.84$  10.28$
|439>   Q  0.6645  8.41$  1.26$  12.48$
|440>   Q  0.6645  8.21$  2.52$  11.95$
|441>   Q  -1.3290  8.13$  1.75$  11.9$
|442>   Q  0.6645  14.66$  2.82$  10.51$
|443>   Q  0.6645  14.81$  4.27$  11.12$
|444>   Q  -1.3290  14.73$  3.65$  10.5$
|445>   Q  0.6645  19.59$  9.72$  5.04$
|446>   Q  0.6645  20.56$  10.33$  6.08$
|447>   Q  -1.3290  20.09$  10.34$  5.33$
|448>   Q  0.6645  9.7$  2.03$  14.77$
|449>   Q  0.6645  10.69$  3.19$  14.7$
|450>   Q  -1.3290  9.96$  2.81$  14.89$
|451>   Q  0.6645  15.56$  16.15$  19.97$
|452>   Q  0.6645  14.45$  15.1$  19.89$
|453>   Q  -1.3290  15.15$  15.48$  19.64$
|454>   Q  0.6645  11.95$  4.44$  13.18$
|455>   Q  0.6645  12.48$  4.91$  14.64$
|456>   Q  -1.3290  12.16$  4.35$  13.99$
|457>   Q  0.6645  19.44$  6.68$  12.23$
|458>   Q  0.6645  20.1$  6.35$  13.4$
|459>   Q  -1.3290  19.8$  6.15$  12.69$
|460>   Q  0.6645  14.68$  10.44$  1.63$
|461>   Q  0.6645  15.19$  11.25$  0.68$
|462>   Q  -1.3290  14.59$  10.8$  0.93$
|463>   Q  0.6645  16.1$  8.34$  17.22$
|464>   Q  0.6645  16.16$  8.9$  15.67$
|465>   Q  -1.3290  16.29$  8.39$  16.37$
|466>   Q  0.6645  13.81$  16.53$  10.91$
|467>   Q  0.6645  13.17$  17.84$  11.51$
|468>   Q  -1.3290  13.43$  17.3$  10.89$
|469>   Q  0.6645  2.7$  3.85$  13.83$
|470>   Q  0.6645  1.17$  3.98$  13.74$
|471>   Q  -1.3290  1.96$  4.26$  13.71$
|472>   Q  0.6645  6.93$  19.35$  6.52$
|473>   Q  0.6645  7.02$  18.28$  5.41$
|474>   Q  -1.3290  6.84$  19.04$  5.74$
|475>   Q  0.6645  11.45$  18.28$  8.51$
|476>   Q  0.6645  12.58$  17.41$  9.09$
|477>   Q  -1.3290  12.04$  17.68$  8.5$
|478>   Q  0.6645  2.35$  10.45$  10.61$
|479>   Q  0.6645  2.41$  9.22$  11.61$
|480>   Q  -1.3290  2.31$  9.64$  10.84$
|481>   Q  0.6645  2.52$  12.5$  8.58$
|482>   Q  0.6645  1.95$  13.7$  7.98$
|483>   Q  -1.3290  2.41$  13.03$  7.97$
|484>   Q  0.6645  10.83$  9.08$  20.71$
|485>   Q  0.6645  9.71$  10.23$  21.12$
|486>   Q  -1.3290  10.46$  9.87$  20.78$
|487>   Q  0.6645  14.46$  11.92$  7.06$
|488>   Q  0.6645  14.19$  10.82$  8.13$
|489>   Q  -1.3290  14.65$  11.41$  7.73$
|490>   Q  0.6645  3.39$  12.74$  16.13$
|491>   Q  0.6645  4.2$  13.38$  15.05$
|492>   Q  -1.3290  4.07$  12.85$  15.66$
|493>   Q  0.6645  5.94$  19.79$  8.58$
|494>   Q  0.6645  5.73$  18.45$  8.05$
|495>   Q  -1.3290  6.18$  19.04$  8.42$
|496>   Q  0.6645  16.41$  17.51$  4.97$
|497>   Q  0.6645  17.69$  17.27$  4.22$
|498>   Q  -1.3290  16.86$  17.26$  4.28$
|499>   Q  0.6645  7.5$  17.23$  15.53$
|500>   Q  0.6645  5.91$  17.35$  15.52$
|501>   Q  -1.3290  6.73$  17.54$  15.72$
|502>   Q  0.6645  6.41$  13.87$  0.95$
|503>   Q  0.6645  6.6$  12.91$  2.14$
|504>   Q  -1.3290  6.77$  13.26$  1.39$
|505>   Q  0.6645  10.19$  3.3$  16.97$
|506>   Q  0.6645  10.13$  3.87$  18.45$
|507>   Q  -1.3290  10.43$  3.76$  17.65$
|508>   Q  0.6645  5.45$  6.02$  3.84$
|509>   Q  0.6645  6.53$  6.19$  2.86$
|510>   Q  -1.3290  6$  6.47$  3.45$
|511>   Q  0.6645  0.4$  12.54$  13.78$
|512>   Q  0.6645  -0.2$  11.16$  14.1$
|513>   Q  -1.3290  0.34$  11.67$  13.76$
|514>   Q  0.6645  12.31$  19.74$  12.91$
|515>   Q  0.6645  11.55$  18.46$  12.82$
|516>   Q  -1.3290  12.22$  18.92$  12.83$
|517>   Q  0.6645  15.29$  3.46$  13.04$
|518>   Q  0.6645  13.85$  3.61$  13.61$
|519>   Q  -1.3290  14.61$  3.25$  13.52$
|520>   Q  0.6645  10.29$  15.31$  17.7$
|521>   Q  0.6645  8.95$  16.05$  17.9$
|522>   Q  -1.3290  9.46$  15.47$  17.56$
|523>   Q  0.6645  15.43$  13.87$  2.72$
|524>   Q  0.6645  16.15$  13.69$  4.25$
|525>   Q  -1.3290  15.66$  13.48$  3.52$
|526>   Q  0.6645  19.22$  8.29$  6.94$
|527>   Q  0.6645  17.78$  8.03$  6.43$
|528>   Q  -1.3290  18.42$  8.5$  6.69$
|529>   Q  0.6645  17.71$  10.35$  6.75$
|530>   Q  0.6645  16.73$  11.36$  7.46$
|531>   Q  -1.3290  17.44$  11.13$  7.01$
|532>   Q  0.6645  4.28$  5.85$  5.72$
|533>   Q  0.6645  5.82$  5.28$  5.59$
|534>   Q  -1.3290  4.95$  5.29$  5.58$
|535>   Q  0.6645  8.52$  14.22$  2.56$
|536>   Q  0.6645  9.68$  13.84$  3.49$
|537>   Q  -1.3290  8.9$  14.07$  3.31$
|538>   Q  0.6645  18.32$  5.62$  17.01$
|539>   Q  0.6645  17.07$  6.45$  16.51$
|540>   Q  -1.3290  17.66$  5.82$  16.49$
|541>   Q  0.6645  9.02$  16.46$  5.6$
|542>   Q  0.6645  8.04$  15.68$  6.51$
|543>   Q  -1.3290  8.31$  16.06$  5.79$
|544>   Q  0.6645  1.82$  5.68$  17.51$
|545>   Q  0.6645  3.21$  6.21$  17.31$
|546>   Q  -1.3290  2.52$  6.04$  17.75$
|547>   Q  0.6645  19.62$  15.87$  10.25$
|548>   Q  0.6645  20.21$  16.01$  11.62$
|549>   Q  -1.3290  20.21$  16.09$  10.78$
|550>   Q  0.6645  7.37$  17.38$  17.75$
|551>   Q  0.6645  7.33$  17.01$  19.19$
|552>   Q  -1.3290  7.72$  17.27$  18.49$
|553>   Q  0.6645  13.42$  6.07$  5.28$
|554>   Q  0.6645  12.04$  5.48$  5.14$
|555>   Q  -1.3290  12.75$  5.65$  5.57$
|556>   Q  0.6645  5.19$  9.75$  2.36$
|557>   Q  0.6645  5.3$  8.43$  2.94$
|558>   Q  -1.3290  5$  8.98$  2.43$
|559>   Q  0.6645  10.73$  7.76$  1.41$
|560>   Q  0.6645  9.92$  8.25$  2.76$
|561>   Q  -1.3290  10.55$  7.9$  2.24$
|562>   Q  0.6645  20.83$  11.92$  17.51$
|563>   Q  0.6645  21.5$  12.6$  16.4$
|564>   Q  -1.3290  20.86$  12.2$  16.74$
|565>   Q  0.6645  1.77$  6.46$  14.15$
|566>   Q  0.6645  2.17$  7.97$  14.01$
|567>   Q  -1.3290  1.89$  7.27$  14.38$
|568>   Q  0.6645  16.82$  18.28$  10.06$
|569>   Q  0.6645  15.36$  17.9$  10.59$
|570>   Q  -1.3290  16.18$  18.11$  10.64$
|571>   Q  0.6645  11.56$  17.09$  19.22$
|572>   Q  0.6645  10.57$  18.29$  19.24$
|573>   Q  -1.3290  11.23$  17.81$  19.49$
|574>   Q  0.6645  11.71$  17.41$  1.9$
|575>   Q  0.6645  12.48$  16.02$  2.29$
|576>   Q  -1.3290  12.28$  16.89$  2.34$
|577>   Q  0.6645  19.56$  10.86$  18.75$
|578>   Q  0.6645  19.61$  12.25$  19.26$
|579>   Q  -1.3290  19.92$  11.49$  19.13$
|580>   Q  0.6645  8.41$  11.86$  1.13$
|581>   Q  0.6645  9.95$  11.41$  1.28$
|582>   Q  -1.3290  9.12$  11.37$  1.02$
|583>   Q  0.6645  8.5$  18.72$  11.55$
|584>   Q  0.6645  7.35$  18.22$  10.69$
|585>   Q  -1.3290  7.84$  18.79$  11.07$
|586>   Q  0.6645  7.42$  17.71$  3.15$
|587>   Q  0.6645  7.59$  16.39$  4.03$
|588>   Q  -1.3290  7.25$  16.9$  3.43$
|589>   Q  0.6645  1.99$  10.47$  13.39$
|590>   Q  0.6645  2.8$  9.76$  14.54$
|591>   Q  -1.3290  2.6$  9.94$  13.72$
|592>   Q  0.6645  8.8$  7.17$  6.58$
|593>   Q  0.6645  8.54$  5.81$  7.24$
|594>   Q  -1.3290  8.59$  6.35$  6.59$
|595>   Q  0.6645  20.65$  12.41$  10.06$
|596>   Q  0.6645  20.55$  13.65$  10.98$
|597>   Q  -1.3290  20.95$  13.02$  10.57$
|598>   Q  0.6645  13.98$  8.01$  2.26$
|599>   Q  0.6645  12.49$  8.25$  2.59$
|600>   Q  -1.3290  13.33$  8.15$  2.78$
|601>   Q  0.6645  4.77$  9.77$  5.5$
|602>   Q  0.6645  3.33$  10.02$  5.56$
|603>   Q  -1.3290  4.13$  10.25$  5.53$
|604>   Q  0.6645  12.36$  7.48$  21.12$
|605>   Q  0.6645  11.48$  7.22$  19.8$
|606>   Q  -1.3290  11.63$  7.25$  20.68$
|607>   Q  0.6645  16.56$  12.1$  14.85$
|608>   Q  0.6645  16.47$  13.1$  15.94$
|609>   Q  -1.3290  16.85$  12.63$  15.39$
|610>   Q  0.6645  7.45$  10.94$  3.27$
|611>   Q  0.6645  6.98$  11.93$  4.28$
|612>   Q  -1.3290  6.89$  11.46$  3.61$
|613>   Q  0.6645  1.42$  15.45$  9.89$
|614>   Q  0.6645  0.18$  14.56$  9.56$
|615>   Q  -1.3290  0.86$  15.06$  9.4$
|616>   Q  0.6645  5.13$  6.91$  14.1$
|617>   Q  0.6645  5.76$  8.02$  13.33$
|618>   Q  -1.3290  5.17$  7.48$  13.49$
|619>   Q  0.6645  20.06$  6.47$  8.84$
|620>   Q  0.6645  18.78$  6.46$  7.94$
|621>   Q  -1.3290  19.62$  6.44$  8.14$
|622>   Q  0.6645  20.84$  6.86$  15.47$
|623>   Q  0.6645  19.44$  6.68$  15.54$
|624>   Q  -1.3290  20.08$  7$  15.2$
|625>   Q  0.6645  15.82$  6.35$  11.8$
|626>   Q  0.6645  14.4$  6.49$  11.42$
|627>   Q  -1.3290  14.99$  6.24$  11.92$
|628>   Q  0.6645  17.29$  14.69$  9.41$
|629>   Q  0.6645  17.61$  16.17$  9.33$
|630>   Q  -1.3290  17.66$  15.41$  9.66$
|631>   Q  0.6645  12.3$  15.64$  17.28$
|632>   Q  0.6645  12.24$  15.08$  18.74$
|633>   Q  -1.3290  12.01$  15.58$  18.11$
|634> *
|635> 
|636>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      9.590000   10.420000   10.760000
  H      9.590000   10.490000   11.870000
  H      9.780000    9.360000   10.570000
  C     10.590000   11.420000   10.270000
  H     10.990000   11.100000    9.260000
  H     10.000000   12.340000   10.220000
  C     11.800000   11.550000   11.150000
  H     11.650000   12.050000   12.110000
  H     12.570000   12.240000   10.740000
  C     12.370000   10.220000   11.460000
  H     12.720000    9.700000   10.560000
  H     11.600000    9.710000   11.990000
  O     13.470000   10.260000   12.430000
  H     14.080000   10.920000   12.230000
  O      8.190000   10.790000   10.370000
  H      7.610000   10.280000   10.860000
  O     16.780000   10.640000   11.040000
  H     17.510000   10.600000   11.660000
  H     16.780000   11.550000   10.730000
  O      8.040000    7.310000   10.410000
  H      7.160000    6.900000   10.540000
  H      8.070000    7.300000    9.440000
  O      8.080000   10.480000    7.760000
  H      8.340000   11.320000    7.380000
  H      8.050000   10.630000    8.720000
  O     10.560000    7.110000   11.520000
  H     10.280000    7.330000   12.410000
  H      9.700000    7.170000   11.010000
  O      8.450000   13.460000   13.310000
  H      8.280000   12.520000   13.280000
  H      7.590000   13.870000   13.160000
  O     14.380000   14.940000   11.390000
  H     13.840000   14.480000   12.060000
  H     15.200000   15.190000   11.910000
  O      7.390000   12.840000    6.080000
  H      7.640000   13.470000    5.420000
  H      6.440000   12.950000    6.360000
  O      7.190000    9.060000   12.430000
  H      7.670000    8.260000   12.170000
  H      7.810000    9.540000   12.930000
  O     12.300000   14.130000   13.730000
  H     11.550000   14.460000   13.190000
  H     11.930000   13.370000   14.240000
  O     17.120000   10.110000   13.950000
  H     16.470000    9.470000   13.770000
  H     17.820000    9.660000   14.490000
  O     13.080000    7.050000   10.100000
  H     12.230000    7.270000   10.580000
  H     12.790000    6.260000    9.660000
  O      9.820000    7.480000   14.060000
  H     10.660000    7.320000   14.580000
  H      9.030000    7.110000   14.570000
  O     10.370000   15.040000   11.900000
  H     10.120000   14.590000   11.090000
  H      9.640000   14.810000   12.520000
  O      5.580000   14.630000   12.980000
  H      5.250000   15.490000   13.280000
  H      4.870000   13.980000   13.070000
  O     11.760000   11.990000   15.070000
  H     11.100000   11.450000   14.600000
  H     12.630000   11.530000   15.060000
  O      6.120000    7.190000    8.170000
  H      5.680000    7.630000    8.920000
  H      5.960000    6.190000    8.150000
  O     10.500000   14.750000    8.680000
  H      9.610000   15.150000    8.510000
  H     11.100000   15.470000    8.870000
  O      7.400000   13.730000   16.280000
  H      7.330000   12.960000   15.650000
  H      8.370000   13.940000   16.290000
  O      8.840000    4.550000   11.880000
  H      8.880000    4.640000   12.870000
  H      8.110000    5.100000   11.690000
  O      9.070000   10.650000   14.100000
  H      8.620000   10.740000   14.970000
  H      9.540000    9.780000   14.130000
  O     15.800000   13.080000    9.940000
  H     15.180000   13.830000   10.090000
  H     15.410000   12.680000    9.120000
  O     19.740000   11.060000   12.100000
  H     20.640000   11.410000   12.190000
  H     19.540000   10.760000   13.050000
  O     16.500000    9.020000    9.110000
  H     17.380000    9.100000    8.690000
  H     16.570000    9.550000    9.860000
  O      9.500000    8.180000    8.160000
  H     10.310000    8.330000    7.640000
  H      8.990000    8.970000    8.180000
  O     14.060000   10.740000   15.350000
  H     14.030000   10.560000   16.330000
  H     13.840000    9.930000   14.870000
  O     18.280000   13.340000   13.090000
  H     18.720000   12.640000   12.540000
  H     17.920000   12.980000   13.880000
  O     14.030000    8.600000    8.010000
  H     13.570000    8.070000    8.680000
  H     14.950000    8.600000    8.370000
  O      6.550000   13.400000    9.670000
  H      6.110000   12.980000    8.860000
  H      6.900000   12.650000   10.110000
  O     14.170000    8.250000   13.920000
  H     13.970000    8.870000   13.190000
  H     14.550000    7.530000   13.450000
  O      5.490000   11.190000    7.890000
  H      4.900000   10.930000    7.120000
  H      6.340000   10.730000    7.610000
  O      5.770000    5.260000   10.990000
  H      5.980000    4.780000   10.210000
  H      4.900000    5.620000   10.850000
  Q      9.360000   18.920000    9.610000
  Q      9.530000   19.700000    8.390000
  Q      9.790000   19.370000    9.090000
  Q      4.180000   13.740000    6.820000
  Q      4.370000   14.610000    5.660000
  Q      4.660000   14.180000    6.310000
  Q     16.550000    3.880000   16.590000
  Q     15.790000    3.140000   15.390000
  Q     16.130000    3.230000   16.180000
  Q     15.320000   19.120000    6.540000
  Q     14.490000   17.970000    6.150000
  Q     15.200000   18.330000    6.360000
  Q     12.530000   13.420000    2.300000
  Q     11.900000   14.150000    1.130000
  Q     12.390000   14.090000    1.820000
  Q     18.050000    9.270000   18.330000
  Q     18.400000    9.570000   16.850000
  Q     18.490000    9.610000   17.680000
  Q      2.900000    6.810000    7.490000
  Q      4.220000    7.350000    7.070000
  Q      3.460000    7.070000    6.910000
  Q      6.110000   15.790000   11.150000
  Q      5.510000   16.400000    9.860000
  Q      6.080000   16.320000   10.490000
  Q      9.250000   20.260000   15.950000
  Q     10.530000   19.690000   16.540000
  Q      9.860000   19.690000   16.020000
  Q     20.150000   12.860000    7.720000
  Q     19.450000   11.500000    8.050000
  Q     20.050000   12.090000    8.110000
  Q     16.450000   17.260000   16.370000
  Q     15.030000   17.540000   17.100000
  Q     15.880000   17.610000   16.920000
  Q     18.080000   12.620000    5.460000
  Q     18.170000   12.730000    3.890000
  Q     18.140000   13.040000    4.710000
  Q     16.650000    4.890000    7.630000
  Q     16.040000    3.910000    8.670000
  Q     16.650000    4.220000    8.150000
  Q      9.870000    3.410000    4.900000
  Q     10.020000    2.630000    6.320000
  Q      9.650000    2.890000    5.530000
  Q      6.560000    7.630000    4.970000
  Q      6.680000    8.230000    6.280000
  Q      6.510000    8.250000    5.480000
  Q      4.550000   14.480000   18.320000
  Q      5.730000   13.830000   17.640000
  Q      5.290000   14.130000   18.310000
  Q     16.560000   17.940000    7.960000
  Q     18.080000   17.750000    7.790000
  Q     17.340000   17.680000    8.200000
  Q     13.340000    4.050000    8.910000
  Q     12.880000    4.880000    7.740000
  Q     12.820000    4.540000    8.500000
  Q     17.850000    4.390000   13.390000
  Q     17.630000    3.650000   12.110000
  Q     17.500000    3.840000   12.900000
  Q     19.330000   13.450000   16.810000
  Q     18.050000   14.440000   16.420000
  Q     18.740000   14.090000   16.920000
  Q      8.000000    8.920000    4.340000
  Q      9.020000    9.920000    4.030000
  Q      8.580000    9.250000    3.860000
  Q      1.240000    9.300000    4.920000
  Q      2.050000    8.600000    6.090000
  Q      1.680000    9.260000    5.700000
  Q      2.450000   12.260000    4.590000
  Q      1.830000   12.680000    5.940000
  Q      1.850000   12.550000    5.070000
  Q      9.830000   -0.530000    9.830000
  Q      9.090000    0.540000   10.690000
  Q      9.510000    0.250000   10.020000
  Q     13.250000   15.160000   14.960000
  Q     13.680000   16.490000   15.630000
  Q     13.470000   15.640000   15.600000
  Q      6.280000    3.150000    5.770000
  Q      7.730000    3.250000    5.230000
  Q      6.880000    3.330000    5.200000
  Q      2.740000    9.890000   17.830000
  Q      2.440000   10.400000   19.310000
  Q      2.370000   10.370000   18.460000
  Q     20.120000    9.020000   15.040000
  Q     20.280000   10.310000   15.650000
  Q     20.030000    9.810000   15.030000
  Q     14.800000   11.470000   18.350000
  Q     13.340000   11.220000   18.500000
  Q     14.100000   11.080000   18.170000
  Q      4.410000   13.760000    3.470000
  Q      4.790000   12.240000    3.520000
  Q      4.430000   12.970000    3.210000
  Q      8.810000    4.670000   14.990000
  Q      7.430000    5.170000   14.640000
  Q      8.220000    5.240000   14.940000
  Q     11.330000   11.450000   17.100000
  Q     10.490000   11.790000   18.530000
  Q     11.040000   11.330000   17.930000
  Q      1.760000   14.800000   14.290000
  Q      0.440000   14.590000   13.450000
  Q      1.260000   14.470000   13.660000
  Q      5.310000   15.750000    7.200000
  Q      4.130000   16.660000    7.560000
  Q      4.950000   16.440000    7.510000
  Q     12.430000    6.570000   16.320000
  Q     13.040000    7.230000   14.940000
  Q     12.430000    6.860000   15.500000
  Q      6.800000   10.310000   16.150000
  Q      5.660000   11.210000   15.460000
  Q      6.470000   10.900000   15.600000
  Q     18.080000    6.030000   10.800000
  Q     17.440000    7.500000   10.520000
  Q     17.620000    6.790000   10.990000
  Q     12.220000   11.050000    1.460000
  Q     11.960000   11.000000    2.930000
  Q     11.840000   11.260000    2.180000
  Q     16.120000    6.710000    5.870000
  Q     17.290000    5.700000    5.840000
  Q     16.840000    6.340000    6.170000
  Q      9.670000    4.660000    9.550000
  Q     10.010000    4.000000    8.380000
  Q      9.490000    4.440000    8.830000
  Q     14.400000   18.920000   15.440000
  Q     13.010000   18.310000   14.830000
  Q     13.680000   18.440000   15.390000
  Q     19.560000   14.770000   13.470000
  Q     20.340000   15.970000   13.880000
  Q     20.210000   15.320000   13.420000
  Q     16.560000   10.260000    3.410000
  Q     15.800000   11.560000    3.190000
  Q     15.870000   10.740000    3.330000
  Q      3.640000    6.720000   12.190000
  Q      2.550000    5.610000   12.130000
  Q      3.060000    6.200000   11.800000
  Q      5.220000    5.200000   16.660000
  Q      4.960000    4.970000   15.200000
  Q      5.000000    5.440000   15.910000
  Q     15.400000   14.910000   17.800000
  Q     14.810000   14.660000   16.440000
  Q     15.370000   14.510000   17.060000
  Q     17.150000   14.720000   12.770000
  Q     16.850000   15.990000   11.960000
  Q     16.810000   15.500000   12.630000
  Q     12.650000   19.580000    5.840000
  Q     12.310000   19.310000    4.440000
  Q     12.640000   19.140000    5.160000
  Q     10.210000   16.910000   12.430000
  Q      9.780000   17.620000   13.740000
  Q      9.950000   17.560000   12.910000
  Q     11.800000   14.690000   20.900000
  Q     12.910000   13.510000   20.450000
  Q     12.590000   14.330000   20.660000
  Q     11.430000    1.020000   10.530000
  Q     11.730000    2.090000   11.630000
  Q     11.740000    1.310000   11.280000
  Q     11.570000    8.540000    5.410000
  Q     11.920000    7.150000    6.090000
  Q     11.480000    7.890000    5.940000
  Q     14.320000    8.200000    5.930000
  Q     14.390000    7.920000    4.460000
  Q     14.600000    7.780000    5.260000
  Q      4.250000   16.510000    3.840000
  Q      5.540000   15.790000    3.830000
  Q      4.750000   15.860000    3.970000
  Q     15.010000    9.300000   18.420000
  Q     15.950000    8.610000   19.580000
  Q     15.430000    8.670000   18.870000
  Q     11.060000   11.080000    5.540000
  Q     10.820000   12.550000    5.490000
  Q     10.580000   11.760000    5.520000
  Q      1.340000    5.540000    8.740000
  Q      2.190000    6.090000    9.830000
  Q      1.970000    5.980000    9.030000
  Q     15.270000    3.310000    5.100000
  Q     13.810000    3.620000    4.930000
  Q     14.460000    3.110000    5.050000
  Q      4.190000   17.710000   13.670000
  Q      3.580000   16.650000   14.550000
  Q      4.210000   16.960000   14.080000
  Q      3.450000   11.930000   13.340000
  Q      2.580000   13.180000   12.970000
  Q      3.300000   12.710000   13.000000
  Q      5.990000    2.070000   11.790000
  Q      4.780000    1.870000   10.970000
  Q      5.220000    1.850000   11.670000
  Q      3.340000   15.990000   10.930000
  Q      3.230000   16.600000   12.280000
  Q      2.960000   16.410000   11.520000
  Q     10.350000    1.760000    8.580000
  Q     11.700000    2.210000    7.900000
  Q     10.850000    2.150000    7.980000
  Q      6.220000   20.350000   10.990000
  Q      5.520000   21.670000   11.610000
  Q      5.610000   20.840000   11.390000
  Q      5.800000    3.500000   13.550000
  Q      5.830000    4.840000   12.730000
  Q      6.040000    4.310000   13.380000
  Q     21.210000    9.480000    8.220000
  Q     21.850000    9.260000    6.860000
  Q     21.190000    9.330000    7.380000
  Q     10.260000    5.840000   17.780000
  Q      9.700000    7.120000   18.440000
  Q     10.280000    6.680000   18.000000
  Q     11.190000   17.610000    5.050000
  Q     11.190000   16.700000    3.860000
  Q     10.840000   17.080000    4.510000
  Q     14.530000    0.440000    9.910000
  Q     13.810000    0.900000   11.110000
  Q     14.480000    0.690000   10.700000
  Q      9.700000    5.730000    5.110000
  Q     10.460000    6.300000    3.840000
  Q     10.260000    5.730000    4.420000
  Q      9.800000    9.890000   17.530000
  Q      9.540000    8.470000   16.770000
  Q      9.410000    9.280000   17.070000
  Q      9.450000   16.290000   15.890000
  Q      9.610000   17.910000   15.660000
  Q      9.400000   17.070000   15.460000
  Q      1.520000   12.720000   10.790000
  Q      2.980000   12.640000   11.060000
  Q      2.300000   12.470000   10.600000
  Q     13.290000    9.530000    4.180000
  Q     13.140000   10.970000    4.840000
  Q     12.860000   10.220000    4.520000
  Q     16.400000    5.860000   19.520000
  Q     17.940000    5.520000   19.530000
  Q     17.220000    5.890000   19.810000
  Q     21.260000    7.140000   10.300000
  Q     20.800000    5.860000   11.140000
  Q     21.250000    6.290000   10.540000
  Q     11.280000   15.190000    5.280000
  Q     11.360000   14.500000    6.700000
  Q     11.450000   14.560000    5.850000
  Q      6.510000    0.290000    8.720000
  Q      7.950000    0.710000    8.910000
  Q      7.190000    0.730000    8.560000
  Q     11.950000    4.520000   10.730000
  Q     10.720000    4.310000   11.490000
  Q     11.500000    4.160000   11.320000
  Q      4.890000   14.290000    9.970000
  Q      3.330000   14.080000    9.600000
  Q      4.030000   14.490000    9.890000
  Q     13.120000   13.580000    5.550000
  Q     14.380000   13.100000    4.800000
  Q     13.750000   13.030000    5.400000
  Q      8.450000    8.720000   19.280000
  Q      7.660000    8.190000   20.540000
  Q      8.090000    8.130000   19.790000
  Q      5.050000    9.830000    9.210000
  Q      4.040000    9.160000   10.090000
  Q      4.790000    9.210000    9.670000
  Q      7.490000    4.060000    8.620000
  Q      6.090000    3.510000    8.240000
  Q      6.620000    4.050000    8.630000
  Q      8.420000   12.520000   19.540000
  Q      9.140000   13.800000   18.910000
  Q      9.050000   13.060000   19.340000
  Q     13.990000    1.180000    7.920000
  Q     13.510000    2.090000    6.740000
  Q     13.470000    1.720000    7.500000
  Q      6.520000   12.380000   20.880000
  Q      6.280000   12.580000   19.360000
  Q      6.570000   12.190000   20.060000
  Q     18.610000   14.370000   18.770000
  Q     18.580000   14.560000   20.460000
  Q     18.870000   14.350000   19.660000
  Q      6.200000    7.360000   16.530000
  Q      6.920000    8.180000   17.600000
  Q      6.320000    8.020000   17.050000
  Q     17.450000   11.570000   17.860000
  Q     16.810000   12.810000   18.220000
  Q     16.860000   11.980000   18.240000
  Q     14.370000    5.350000   18.370000
  Q     14.490000    6.730000   19.100000
  Q     14.670000    5.900000   18.960000
  Q     17.430000   16.250000   14.240000
  Q     18.630000   16.570000   15.330000
  Q     17.880000   16.240000   15.020000
  Q     16.370000   19.370000   12.110000
  Q     15.690000   20.720000   12.220000
  Q     16.290000   20.180000   12.330000
  Q      7.480000   16.550000    8.610000
  Q      7.330000   15.070000    8.860000
  Q      7.710000   15.750000    8.530000
  Q      7.260000   19.150000   14.140000
  Q      7.110000   19.870000   12.850000
  Q      7.100000   19.810000   13.700000
  Q      3.880000    2.520000    6.760000
  Q      4.280000    3.950000    6.990000
  Q      4.280000    3.130000    7.160000
  Q      4.190000    8.790000   16.590000
  Q      2.800000    8.250000   16.240000
  Q      3.380000    8.830000   16.400000
  Q     20.800000    9.520000   10.820000
  Q     22.290000    9.290000   10.400000
  Q     21.420000    9.170000   10.370000
  Q     13.210000   11.310000   21.300000
  Q     11.780000   11.510000   20.550000
  Q     12.630000   11.620000   20.720000
  Q     13.930000    4.140000   16.360000
  Q     12.490000    4.200000   17.000000
  Q     13.280000    4.500000   16.790000
  Q     19.090000    3.220000   10.460000
  Q     18.040000    3.940000    9.550000
  Q     18.560000    3.840000   10.280000
  Q      8.410000    1.260000   12.480000
  Q      8.210000    2.520000   11.950000
  Q      8.130000    1.750000   11.900000
  Q     14.660000    2.820000   10.510000
  Q     14.810000    4.270000   11.120000
  Q     14.730000    3.650000   10.500000
  Q     19.590000    9.720000    5.040000
  Q     20.560000   10.330000    6.080000
  Q     20.090000   10.340000    5.330000
  Q      9.700000    2.030000   14.770000
  Q     10.690000    3.190000   14.700000
  Q      9.960000    2.810000   14.890000
  Q     15.560000   16.150000   19.970000
  Q     14.450000   15.100000   19.890000
  Q     15.150000   15.480000   19.640000
  Q     11.950000    4.440000   13.180000
  Q     12.480000    4.910000   14.640000
  Q     12.160000    4.350000   13.990000
  Q     19.440000    6.680000   12.230000
  Q     20.100000    6.350000   13.400000
  Q     19.800000    6.150000   12.690000
  Q     14.680000   10.440000    1.630000
  Q     15.190000   11.250000    0.680000
  Q     14.590000   10.800000    0.930000
  Q     16.100000    8.340000   17.220000
  Q     16.160000    8.900000   15.670000
  Q     16.290000    8.390000   16.370000
  Q     13.810000   16.530000   10.910000
  Q     13.170000   17.840000   11.510000
  Q     13.430000   17.300000   10.890000
  Q      2.700000    3.850000   13.830000
  Q      1.170000    3.980000   13.740000
  Q      1.960000    4.260000   13.710000
  Q      6.930000   19.350000    6.520000
  Q      7.020000   18.280000    5.410000
  Q      6.840000   19.040000    5.740000
  Q     11.450000   18.280000    8.510000
  Q     12.580000   17.410000    9.090000
  Q     12.040000   17.680000    8.500000
  Q      2.350000   10.450000   10.610000
  Q      2.410000    9.220000   11.610000
  Q      2.310000    9.640000   10.840000
  Q      2.520000   12.500000    8.580000
  Q      1.950000   13.700000    7.980000
  Q      2.410000   13.030000    7.970000
  Q     10.830000    9.080000   20.710000
  Q      9.710000   10.230000   21.120000
  Q     10.460000    9.870000   20.780000
  Q     14.460000   11.920000    7.060000
  Q     14.190000   10.820000    8.130000
  Q     14.650000   11.410000    7.730000
  Q      3.390000   12.740000   16.130000
  Q      4.200000   13.380000   15.050000
  Q      4.070000   12.850000   15.660000
  Q      5.940000   19.790000    8.580000
  Q      5.730000   18.450000    8.050000
  Q      6.180000   19.040000    8.420000
  Q     16.410000   17.510000    4.970000
  Q     17.690000   17.270000    4.220000
  Q     16.860000   17.260000    4.280000
  Q      7.500000   17.230000   15.530000
  Q      5.910000   17.350000   15.520000
  Q      6.730000   17.540000   15.720000
  Q      6.410000   13.870000    0.950000
  Q      6.600000   12.910000    2.140000
  Q      6.770000   13.260000    1.390000
  Q     10.190000    3.300000   16.970000
  Q     10.130000    3.870000   18.450000
  Q     10.430000    3.760000   17.650000
  Q      5.450000    6.020000    3.840000
  Q      6.530000    6.190000    2.860000
  Q      6.000000    6.470000    3.450000
  Q      0.400000   12.540000   13.780000
  Q     -0.200000   11.160000   14.100000
  Q      0.340000   11.670000   13.760000
  Q     12.310000   19.740000   12.910000
  Q     11.550000   18.460000   12.820000
  Q     12.220000   18.920000   12.830000
  Q     15.290000    3.460000   13.040000
  Q     13.850000    3.610000   13.610000
  Q     14.610000    3.250000   13.520000
  Q     10.290000   15.310000   17.700000
  Q      8.950000   16.050000   17.900000
  Q      9.460000   15.470000   17.560000
  Q     15.430000   13.870000    2.720000
  Q     16.150000   13.690000    4.250000
  Q     15.660000   13.480000    3.520000
  Q     19.220000    8.290000    6.940000
  Q     17.780000    8.030000    6.430000
  Q     18.420000    8.500000    6.690000
  Q     17.710000   10.350000    6.750000
  Q     16.730000   11.360000    7.460000
  Q     17.440000   11.130000    7.010000
  Q      4.280000    5.850000    5.720000
  Q      5.820000    5.280000    5.590000
  Q      4.950000    5.290000    5.580000
  Q      8.520000   14.220000    2.560000
  Q      9.680000   13.840000    3.490000
  Q      8.900000   14.070000    3.310000
  Q     18.320000    5.620000   17.010000
  Q     17.070000    6.450000   16.510000
  Q     17.660000    5.820000   16.490000
  Q      9.020000   16.460000    5.600000
  Q      8.040000   15.680000    6.510000
  Q      8.310000   16.060000    5.790000
  Q      1.820000    5.680000   17.510000
  Q      3.210000    6.210000   17.310000
  Q      2.520000    6.040000   17.750000
  Q     19.620000   15.870000   10.250000
  Q     20.210000   16.010000   11.620000
  Q     20.210000   16.090000   10.780000
  Q      7.370000   17.380000   17.750000
  Q      7.330000   17.010000   19.190000
  Q      7.720000   17.270000   18.490000
  Q     13.420000    6.070000    5.280000
  Q     12.040000    5.480000    5.140000
  Q     12.750000    5.650000    5.570000
  Q      5.190000    9.750000    2.360000
  Q      5.300000    8.430000    2.940000
  Q      5.000000    8.980000    2.430000
  Q     10.730000    7.760000    1.410000
  Q      9.920000    8.250000    2.760000
  Q     10.550000    7.900000    2.240000
  Q     20.830000   11.920000   17.510000
  Q     21.500000   12.600000   16.400000
  Q     20.860000   12.200000   16.740000
  Q      1.770000    6.460000   14.150000
  Q      2.170000    7.970000   14.010000
  Q      1.890000    7.270000   14.380000
  Q     16.820000   18.280000   10.060000
  Q     15.360000   17.900000   10.590000
  Q     16.180000   18.110000   10.640000
  Q     11.560000   17.090000   19.220000
  Q     10.570000   18.290000   19.240000
  Q     11.230000   17.810000   19.490000
  Q     11.710000   17.410000    1.900000
  Q     12.480000   16.020000    2.290000
  Q     12.280000   16.890000    2.340000
  Q     19.560000   10.860000   18.750000
  Q     19.610000   12.250000   19.260000
  Q     19.920000   11.490000   19.130000
  Q      8.410000   11.860000    1.130000
  Q      9.950000   11.410000    1.280000
  Q      9.120000   11.370000    1.020000
  Q      8.500000   18.720000   11.550000
  Q      7.350000   18.220000   10.690000
  Q      7.840000   18.790000   11.070000
  Q      7.420000   17.710000    3.150000
  Q      7.590000   16.390000    4.030000
  Q      7.250000   16.900000    3.430000
  Q      1.990000   10.470000   13.390000
  Q      2.800000    9.760000   14.540000
  Q      2.600000    9.940000   13.720000
  Q      8.800000    7.170000    6.580000
  Q      8.540000    5.810000    7.240000
  Q      8.590000    6.350000    6.590000
  Q     20.650000   12.410000   10.060000
  Q     20.550000   13.650000   10.980000
  Q     20.950000   13.020000   10.570000
  Q     13.980000    8.010000    2.260000
  Q     12.490000    8.250000    2.590000
  Q     13.330000    8.150000    2.780000
  Q      4.770000    9.770000    5.500000
  Q      3.330000   10.020000    5.560000
  Q      4.130000   10.250000    5.530000
  Q     12.360000    7.480000   21.120000
  Q     11.480000    7.220000   19.800000
  Q     11.630000    7.250000   20.680000
  Q     16.560000   12.100000   14.850000
  Q     16.470000   13.100000   15.940000
  Q     16.850000   12.630000   15.390000
  Q      7.450000   10.940000    3.270000
  Q      6.980000   11.930000    4.280000
  Q      6.890000   11.460000    3.610000
  Q      1.420000   15.450000    9.890000
  Q      0.180000   14.560000    9.560000
  Q      0.860000   15.060000    9.400000
  Q      5.130000    6.910000   14.100000
  Q      5.760000    8.020000   13.330000
  Q      5.170000    7.480000   13.490000
  Q     20.060000    6.470000    8.840000
  Q     18.780000    6.460000    7.940000
  Q     19.620000    6.440000    8.140000
  Q     20.840000    6.860000   15.470000
  Q     19.440000    6.680000   15.540000
  Q     20.080000    7.000000   15.200000
  Q     15.820000    6.350000   11.800000
  Q     14.400000    6.490000   11.420000
  Q     14.990000    6.240000   11.920000
  Q     17.290000   14.690000    9.410000
  Q     17.610000   16.170000    9.330000
  Q     17.660000   15.410000    9.660000
  Q     12.300000   15.640000   17.280000
  Q     12.240000   15.080000   18.740000
  Q     12.010000   15.580000   18.110000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   18.122474   19.690946   20.333453
   1 H     1.0000    0     1.008   18.122474   19.823227   22.431049
   2 H     1.0000    0     1.008   18.481522   17.687837   19.974405
   3 C     6.0000    0    12.011   20.012200   21.580672   19.407487
   4 H     1.0000    0     1.008   20.768090   20.975960   17.498864
   5 H     1.0000    0     1.008   18.897261   23.319220   19.313001
   6 C     6.0000    0    12.011   22.298768   21.826337   21.070446
   7 H     1.0000    0     1.008   22.015309   22.771200   22.884583
   8 H     1.0000    0     1.008   23.753858   23.130248   20.295659
   9 C     6.0000    0    12.011   23.375912   19.313001   21.656261
  10 H     1.0000    0     1.008   24.037316   18.330343   19.955508
  11 H     1.0000    0     1.008   21.920823   18.349241   22.657816
  12 O     8.0000    0    15.999   25.454611   19.388590   23.489296
  13 H     1.0000    0     1.008   26.607344   20.635809   23.111351
  14 O     8.0000    0    15.999   15.476857   20.390145   19.596460
  15 H     1.0000    0     1.008   14.380816   19.426385   20.522426
  16 O     8.0000    0    15.999   31.709605   20.106686   20.862577
  17 H     1.0000    0     1.008   33.089105   20.031097   22.034207
  18 H     1.0000    0     1.008   31.709605   21.826337   20.276761
  19 O     8.0000    0    15.999   15.193398   13.813898   19.672049
  20 H     1.0000    0     1.008   13.530439   13.039110   19.917713
  21 H     1.0000    0     1.008   15.250090   13.795001   17.839015
  22 O     8.0000    0    15.999   15.268987   19.804330   14.664275
  23 H     1.0000    0     1.008   15.760316   21.391700   13.946179
  24 H     1.0000    0     1.008   15.212295   20.087789   16.478412
  25 O     8.0000    0    15.999   19.955508   13.435953   21.769645
  26 H     1.0000    0     1.008   19.426385   13.851693   23.451501
  27 H     1.0000    0     1.008   18.330343   13.549336   20.805885
  28 O     8.0000    0    15.999   15.968186   25.435714   25.152255
  29 H     1.0000    0     1.008   15.646932   23.659371   25.095563
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  31 O     8.0000    0    15.999   27.174262   28.232508   21.523981
  32 H     1.0000    0     1.008   26.153810   27.363234   22.790097
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 500 Q     0.6645    0     0.000   33.599331   15.174501   12.150939
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 503 Q     0.6645    0     0.000   31.615118   21.467289   14.097357
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 505 Q     0.6645    0     0.000    8.088028   11.054898   10.809233
 506 Q     0.6645    0     0.000   10.998206    9.977754   10.563569
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 508 Q     0.6645    0     0.000   16.100467   26.871906    4.837699
 509 Q     0.6645    0     0.000   18.292549   26.153810    6.595144
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 511 Q     0.6645    0     0.000   34.619783   10.620261   32.144242
 512 Q     0.6645    0     0.000   32.257625   12.188734   31.199378
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 514 Q     0.6645    0     0.000   17.045330   31.104892   10.582466
 515 Q     0.6645    0     0.000   15.193398   29.630906   12.302117
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 517 Q     0.6645    0     0.000    3.439302   10.733644   33.089105
 518 Q     0.6645    0     0.000    6.066021   11.735199   32.711159
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 520 Q     0.6645    0     0.000   37.076427   29.989954   19.369693
 521 Q     0.6645    0     0.000   38.191365   30.254515   21.958618
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 523 Q     0.6645    0     0.000   13.927282   32.843440   33.542639
 524 Q     0.6645    0     0.000   13.851693   32.144242   36.263845
 525 Q    -1.3290    0     0.000   14.588686   32.635570   34.941036
 526 Q     0.6645    0     0.000   25.360125   11.470638    9.977754
 527 Q     0.6645    0     0.000   22.752303   10.355699    9.713192
 528 Q    -1.3290    0     0.000   24.094008   10.676953   10.525775
 529 Q     0.6645    0     0.000    9.807679   18.424830    4.459754
 530 Q     0.6645    0     0.000   10.015549   15.930391    5.555795
 531 Q    -1.3290    0     0.000    9.448631   16.969741    4.592035
 532 Q     0.6645    0     0.000   20.276761   14.664275    2.664514
 533 Q     0.6645    0     0.000   18.746083   15.590241    5.215644
 534 Q    -1.3290    0     0.000   19.936611   14.928836    4.232987
 535 Q     0.6645    0     0.000   39.362995   22.525536   33.089105
 536 Q     0.6645    0     0.000   40.629112   23.810549   30.991509
 537 Q    -1.3290    0     0.000   39.419687   23.054659   31.634015
 538 Q     0.6645    0     0.000    3.344815   12.207631   26.739625
 539 Q     0.6645    0     0.000    4.100706   15.061117   26.475063
 540 Q    -1.3290    0     0.000    3.571582   13.738309   27.174262
 541 Q     0.6645    0     0.000   31.785194   34.544194   19.010645
 542 Q     0.6645    0     0.000   29.026193   33.826098   20.012200
 543 Q    -1.3290    0     0.000   30.575769   34.222940   20.106686
 544 Q     0.6645    0     0.000   21.845234   32.295420   36.320536
 545 Q     0.6645    0     0.000   19.974405   34.563091   36.358331
 546 Q    -1.3290    0     0.000   21.221624   33.656022   36.830762
 547 Q     0.6645    0     0.000   22.128693   32.900132    3.590480
 548 Q     0.6645    0     0.000   23.583782   30.273413    4.327473
 549 Q    -1.3290    0     0.000   23.205837   31.917474    4.421959
 550 Q     0.6645    0     0.000   36.963043   20.522426   35.432365
 551 Q     0.6645    0     0.000   37.057529   23.149145   36.396125
 552 Q    -1.3290    0     0.000   37.643345   21.712953   36.150461
 553 Q     0.6645    0     0.000   15.892597   22.412152    2.135391
 554 Q     0.6645    0     0.000   18.802775   21.561775    2.418849
 555 Q    -1.3290    0     0.000   17.234302   21.486186    1.927521
 556 Q     0.6645    0     0.000   16.062672   35.375673   21.826337
 557 Q     0.6645    0     0.000   13.889487   34.430810   20.201172
 558 Q    -1.3290    0     0.000   14.815453   35.507954   20.919268
 559 Q     0.6645    0     0.000   14.021768   33.467050    5.952637
 560 Q     0.6645    0     0.000   14.343021   30.972611    7.615596
 561 Q    -1.3290    0     0.000   13.700514   31.936372    6.481761
 562 Q     0.6645    0     0.000    3.760555   19.785433   25.303433
 563 Q     0.6645    0     0.000    5.291233   18.443727   27.476618
 564 Q    -1.3290    0     0.000    4.913288   18.783878   25.927043
 565 Q     0.6645    0     0.000   16.629590   13.549336   12.434398
 566 Q     0.6645    0     0.000   16.138261   10.979309   13.681617
 567 Q    -1.3290    0     0.000   16.232747   11.999761   12.453295
 568 Q     0.6645    0     0.000   39.022845   23.451501   19.010645
 569 Q     0.6645    0     0.000   38.833872   25.794762   20.749193
 570 Q    -1.3290    0     0.000   39.589763   24.604234   19.974405
 571 Q     0.6645    0     0.000   26.418371   15.136706    4.270781
 572 Q     0.6645    0     0.000   23.602679   15.590241    4.894391
 573 Q    -1.3290    0     0.000   25.190049   15.401268    5.253439
 574 Q     0.6645    0     0.000    9.013994   18.462624   10.393494
 575 Q     0.6645    0     0.000    6.292788   18.935056   10.506877
 576 Q    -1.3290    0     0.000    7.804569   19.369693   10.450186
 577 Q     0.6645    0     0.000   23.357015   14.135151   39.911016
 578 Q     0.6645    0     0.000   21.694056   13.643823   37.416577
 579 Q    -1.3290    0     0.000   21.977515   13.700514   39.079536
 580 Q     0.6645    0     0.000   31.293865   22.865686   28.062433
 581 Q     0.6645    0     0.000   31.123789   24.755412   30.122235
 582 Q    -1.3290    0     0.000   31.841885   23.867241   29.082885
 583 Q     0.6645    0     0.000   14.078460   20.673604    6.179404
 584 Q     0.6645    0     0.000   13.190288   22.544433    8.088028
 585 Q    -1.3290    0     0.000   13.020213   21.656261    6.821911
 586 Q     0.6645    0     0.000    2.683411   29.196269   18.689391
 587 Q     0.6645    0     0.000    0.340151   27.514413   18.065782
 588 Q    -1.3290    0     0.000    1.625164   28.459276   17.763426
 589 Q     0.6645    0     0.000    9.694295   13.058008   26.645138
 590 Q     0.6645    0     0.000   10.884823   15.155604   25.190049
 591 Q    -1.3290    0     0.000    9.769884   14.135151   25.492406
 592 Q     0.6645    0     0.000   37.907906   12.226528   16.705179
 593 Q     0.6645    0     0.000   35.489057   12.207631   15.004426
 594 Q    -1.3290    0     0.000   37.076427   12.169836   15.382371
 595 Q     0.6645    0     0.000   39.381893   12.963521   29.234063
 596 Q     0.6645    0     0.000   36.736276   12.623371   29.366344
 597 Q    -1.3290    0     0.000   37.945701   13.228083   28.723837
 598 Q     0.6645    0     0.000   29.895467   11.999761   22.298768
 599 Q     0.6645    0     0.000   27.212056   12.264323   21.580672
 600 Q    -1.3290    0     0.000   28.326995   11.791891   22.525536
 601 Q     0.6645    0     0.000   32.673365   27.760077   17.782323
 602 Q     0.6645    0     0.000   33.278077   30.556872   17.631145
 603 Q    -1.3290    0     0.000   33.372564   29.120680   18.254754
 604 Q     0.6645    0     0.000   23.243631   29.555317   32.654468
 605 Q     0.6645    0     0.000   23.130248   28.497070   35.413468
 606 Q    -1.3290    0     0.000   22.695611   29.441933   34.222940

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.112205017072     0.00000000     0.00000000
 H      1   2   0     1.093526405717   103.55706821     0.00000000
 C      1   2   3     1.496696361992   106.54016036   234.48090007
 H      4   1   2     1.132475165291   109.82690804   154.11324267
 H      4   1   2     1.094074951729   102.50288742   274.22473962
 C      4   1   2     1.501798921294   113.84838205    36.43895612
 H      7   4   1     1.092748827499   116.34599244   287.98329576
 H      7   4   1     1.112249971904   113.29590541   175.81818778
 C      7   4   1     1.479831071440   110.81123018    49.48880218
 H     10   7   4     1.096767979110   112.15625722    62.57417568
 H     10   7   4     1.064847406909   104.84400675   297.94573823
 O     10   7   4     1.467140075112   113.75256087   186.09226249
 H     13  10   7     0.920706250658   111.88017133   313.50152168
 O      1   2   3     1.499666629621   104.12357460   116.00678110
 H     15   1   2     0.914658406182   108.36609312   308.77919941
 O     14  13  10     2.963865718956   128.53894223   255.41395756
 H     17  14  13     0.958592718520   115.97590839   265.00343529
 H     17  14  13     0.961353212924    92.29500116   157.80485496
 O      3   1   2     2.693640659034   129.47955549    86.80191027
 H     20   3   1     0.979489663039   153.00356203   345.97938766
 H     20   3   1     0.970515327030    92.70775400   101.89989571
 O     15   1   2     2.630646308419   105.54401168   183.83433320
 H     23  15   1     0.957914401186   106.19433724   270.53306246
 H     23  15   1     0.972111104761     4.66744263   190.22203186
 O      3   1   2     2.563864270978   147.05100942   345.23403424
 H     26   3   1     0.958592718520    93.08109883    27.97634662
 H     26   3   1     1.001648640991    59.83874170   130.09051272
 O      2   1   3     3.492005154635   117.71557237   191.34399849
 H     29   2   1     0.955719624158    37.68348660   120.52147917
 H     29   2   1     0.964468765694   126.05217714    55.81178596
 O      9   7   4     3.314905730183   144.19480970   124.53133451
 H     32   9   7     0.975756117070    56.52892741     9.43456190
 H     32   9   7     1.002646498024   138.70625488    78.09272739
 O     24  23  15     2.214249308456   135.92368694   241.45774927
 H     35  24  23     0.946044396421   138.88135795   211.21675294
 H     35  24  23     0.996493853468   108.65263441    40.22771341
 O     16  15   1     2.032166331775   151.60413222    16.26699335
 H     38  16  15     0.968504001024   100.72305520   290.18030084
 H     38  16  15     0.929946235005    88.15025944    33.98133934
 O     33  32   9     2.298477757125   160.30101727   232.32734933
 H     41  33  32     0.981325634028    93.50004206    59.47399612
 H     41  33  32     0.987218314255   138.04645794   176.39464835
 O     18  17  14     2.374089299079   120.48983076    17.28963496
 H     44  18  17     0.929784921366    94.02394076    39.37538771
 H     44  18  17     0.992018144995   120.18361258   151.28229796
 O     11  10   7     2.713613826616   130.12406938   203.34159727
 H     47  11  10     1.000649788887    65.87621631    43.57919596
 H     47  11  10     0.949631507481   148.25841480   108.72262708
 O     27  26   3     1.719476664570   171.52994264   169.15939608
 H     50  27  26     1.000799680256   105.07621910    66.49777332
 H     50  27  26     1.010494928241   131.41564266   292.00547721
 O     42  41  33     1.841982627497   168.77398466    15.27582686
 H     53  42  41     0.959739548002   127.61108649    53.00975511
 H     53  42  41     0.984987309563    87.73199330   157.98596811
 O     31  29   2     2.156409052105   173.69266421    80.05972516
 H     56  31  29     0.968762096699   127.19531104   111.50789614
 H     56  31  29     0.966798841538   116.09108746   326.82764972
 O     43  41  33     1.619320845293   163.78102876    40.69666144
 H     59  43  41     0.973704267219   107.23977067   236.54873595
 H     59  43  41     0.984174781225   107.47613040   354.29215184
 O     22  20   3     2.329699551444   121.29592368   226.78434086
 H     62  22  20     0.974525525576    86.39131563    27.69353253
 H     62  22  20     1.012916580968   100.92903526   275.02317700
 O     54  53  42     2.445015337375   139.52813582   253.37893926
 H     65  54  53     0.990454441153    93.20754462   256.88902836
 H     65  54  53     0.956294933585    87.18818368     3.85999248
 O     31  29   2     3.128913549461    83.11035925   125.27798358
 H     68  31  29     0.997346479414    53.76701298   287.31065132
 H     68  31  29     0.992522040058    86.63099181    37.13214200
 O     28  26   3     2.891522090526    92.74487967   193.36382974
 H     71  28  26     0.994886928249   101.85735445    56.07296123
 H     71  28  26     0.933541643420    68.74657008   152.75843430
 O     40  38  16     2.046606948097   176.17730797   108.39377228
 H     74  40  38     0.983615778645   105.87927271    30.54122144
 H     74  40  38     0.989292676613    80.37863354   134.28273577
 O     19  17  14     1.981262223937   149.26734817   321.18774900
 H     77  19  17     0.984581129212   147.03205217    79.80473850
 H     77  19  17     0.992219733728   102.27657686   306.62228206
 O     18  17  14     2.319073090698   147.85678757   210.94550805
 H     80  18  17     0.969845348496   168.97077717    38.70410350
 H     80  18  17     1.016120071645    85.96046752   173.01010673
 O     17  14  13     2.535290910330   105.39084016    45.21883110
 H     83  17  14     0.978365984691   100.09091867   170.99194542
 H     83  17  14     0.921032029845     5.13841292   303.56141114
 O     22  20   3     2.111326597190   128.50432087    16.85214973
 H     86  22  20     0.974166310237   161.98043899    81.82688213
 H     86  22  20     0.940531764482    88.27720532   272.04792864
 O     61  59  43     1.659246817083   169.30080064   128.30820063
 H     89  61  59     0.996845023060   103.40663075     4.54923454
 H     89  61  59     0.966902270139    96.66122691   116.22236434
 O     82  80  18     2.871515279430    80.45174785   284.88931494
 H     92  82  80     0.993025679426    33.33274140     8.80286911
 H     92  82  80     0.939840411985    80.53927942   166.81467907
 O     83  17  14     2.736293112954   120.25161834    20.49610510
 H     95  83  17     0.970257697728   103.54491874   286.76721225
 H     95  83  17     0.987927122818     9.21115359   212.16341427
 O     15   1   2     3.160965042515   138.21541960    88.85560154
 H     98  15   1     1.012965942172    93.44488600   134.51868489
 H     98  15   1     0.937336652436    16.59342152   255.84534523
 O     91  89  61     1.958009193033   157.11622415   159.63716425
 H    101  91  89     0.978417088976    77.51666785   257.03304865
 H    101  91  89     0.940053189984   165.43743654   343.70067840
 O     99  98  15     2.128238708416   147.11074214    24.59715481
 H    104  99  98     1.004290794541   137.58995525   166.17094619
 H    104  99  98     1.006230589875   105.38090428   289.82802934
 O     21  20   3     2.196406155519   155.27289246   214.99342849
 H    107  21  20     0.939627585802    94.00935994   292.64296225
 H    107  21  20     0.951892851113   105.41962339   184.84341710
 Q     67  65  54     3.934170814797   114.84238087   281.20616657
 Q    110  67  65     1.457978051961   105.08099653   256.77947955
 Q    110  67  65     0.811048703840    97.55463645   230.86583945
 Q     37  35  24     2.437888430589   166.54878729   154.15006968
 Q    113  37  35     1.462395295397    85.56478574    27.42110678
 Q    113  37  35     0.827103379270    61.18706928    12.39814782
 Q    103 101 102     5.213645557573   112.96426764   172.48985785
 Q    116 103 101     1.601624175642    71.95226763   138.68429832
 Q    117 116 103     0.864754300365    23.20135640   203.53845154
 Q     67  65  54     6.046470044580   144.66952527   169.44651778
 Q    119  67  65     1.470884087887    40.21536406   355.83063885
 Q    119  67  65     0.819084855189    53.14518706   323.59645604
 Q     36  35  24     5.800775810183   126.31755745    19.97744362
 Q    122  36  35     1.516146430923    93.47577737   152.48390061
 Q    122  36  35     0.836002392341    99.24982000   178.04007355
 Q     46  44  18     3.866600574148   128.92684326   166.20808011
 Q    125  46  44     1.550129026888    17.39228417   229.37231753
 Q    126 125  46     0.835822947759    23.86045294   162.09688307
 Q     64  62  22     3.191175332068    87.92211695   158.51844041
 Q    128  64  62     1.486741403204    43.75037546    41.26664209
 Q    129 128  64     0.825590697622    27.65653112   132.55413431
 Q     56  31  29     2.230560467685    91.73581515   193.68678670
 Q    131  56  31     1.547966407904   142.80042466   154.53518041
 Q    131  56  31     0.846994687114   162.99786060   187.71724004
 Q     70  68  31     6.390023474135   110.07910730    84.76807258
 Q    134  70  68     1.520328911782    74.00736027   158.83945345
 Q    134  70  68     0.837794724261    54.75475593   178.01626855
 Q     19  17  14     4.704582872051   118.02712128   191.50009270
 Q    137  19  17     1.564768353463    45.78195764    27.13293789
 Q    138 137  19     0.843623138611    24.35483910   265.46518824
 Q     34  32   9     5.073361804563   139.39043798   260.77642111
 Q    140  34  32     1.621018198541   104.50915283     1.25880827
 Q    140  34  32     0.865967666833   124.13003910   352.42601452
 Q    137  19  17     3.074101494746    88.06750487   101.70706920
 Q    143 137  19     1.576419994798   133.49481795   186.23721219
 Q    143 137  19     0.861684396981   123.70701117   156.28226851
 Q     97  95  96     4.147493218801   108.46268685    75.62390810
 Q    146  97  95     1.553737429555   106.49047059   283.45251965
 Q    146  97  95     0.848115558164   126.67403208   267.41761241
 Q     87  86  22     5.648681262029    93.44226094    54.61360757
 Q    149  87  86     1.627052549858    89.25687407   297.58851056
 Q    149  87  86     0.845990543682   101.20985516   317.33954042
 Q    129 128  64     3.156580428248   151.44107312   103.72873815
 Q    152 129 128     1.445856147755    59.70646304   184.49652262
 Q    152 129 128     0.804363102088    66.45172656   154.80781183
 Q     68  31  29     3.584215395313   127.33418755   187.72429592
 Q    155  68  31     1.509072562868    14.45155302   123.57601725
 Q    155  68  31     0.818657437516    35.39610063   165.77515208
 Q    121 119  67     2.135813662284    85.30802686   270.25532983
 Q    158 121 119     1.541233272415   124.60167679   266.84822959
 Q    159 158 121     0.848881617188    25.46687131   199.08290808
 Q     49  47  11     2.397728091340   147.31468308   160.49090448
 Q    161  49  47     1.506452787179    70.43152761   237.06404868
 Q    161  49  47     0.823771813065    57.49531810   213.26159632
 Q    117 116 103     3.131469303698    88.96493964    63.95849192
 Q    164 117 116     1.494790955284   104.62391460   167.55325496
 Q    164 117 116     0.815536633144    80.34080473   167.52125091
 Q     94  92  82     3.285407128500   122.03583309    92.73024085
 Q    167  94  92     1.664511940480    63.00578724    98.41643656
 Q    167  94  92     0.877382470762    85.84610518    98.29503475
 Q    154 152 129     1.992134533610    81.36800761   183.08036504
 Q    170 154 152     1.461677118929   150.85551905   183.54881574
 Q    171 170 154     0.819390017025    27.10979744   188.44133253
 Q    130 129 128     3.723090114408   116.70221951   124.88368166
 Q    173 130 129     1.585875152715    15.57670024   277.33087246
 Q    174 173 130     0.851234397801    25.54396810   149.09896359
 Q    113  37  35     3.186879351340   102.75109684   104.02394378
 Q    176 113  37     1.543794027712    58.65193658   152.71595735
 Q    176 113  37     0.821279489577    79.84197322   168.53393803
 Q    150 149  87     4.726711330301   164.76981549   154.83172888
 Q    179 150 149     1.559519156663    88.27419594   238.37807277
 Q    180 179 150     0.842258867570    24.28360458   353.02359350
 Q     41  33  32     1.864483842783    93.08455707   294.59539945
 Q    182  41  33     1.550064514786   154.22349174    83.26502096
 Q    182  41  33     0.829698740508   164.48646987   155.40531719
 Q    151 149  87     3.388524752750   105.32001178    85.44806196
 Q    185 151 149     1.550516043129    18.23547722    15.19861151
 Q    185 151 149     0.846935652810    42.61466804    17.83810843
 Q    156 155 157     4.949727265214    81.55942087    99.79937126
 Q    188 156 155     1.593894601283    83.95224701   316.95416667
 Q    189 188 156     0.853404944912    22.97899659    81.45281455
 Q     46  44  18     2.449918365987   154.57620654    24.44375117
 Q    191  46  44     1.435896932234    88.01092732    81.10995065
 Q    191  46  44     0.795172937165    68.36984096    59.18012501
 Q     90  89  61     2.345506341923   140.06128968   263.47575079
 Q    194  90  89     1.488825040090    72.52372685   129.45705525
 Q    194  90  89     0.821279489577    49.24692646   144.60998993
 Q    114 113  37     2.349510587335   121.75930782    71.55664248
 Q    197 114 113     1.567577749268   108.97728477   337.31120506
 Q    197 114 113     0.831925477432   129.43963329   350.83853545
 Q     72  71  28     2.121367483488   173.93307285   154.50279249
 Q    200  72  71     1.508940025316    78.64207348   293.77347361
 Q    200  72  71     0.821888070238    88.43557422   269.73563867
 Q     59  43  41     2.144154845155   136.13315552   109.90053425
 Q    203  59  43     1.692955994703   148.06318715    35.63426523
 Q    203  59  43     0.887355622059   170.11815443    46.89432512
 Q     58  56  31     3.439898254309   122.45932315   150.73669847
 Q    206  58  56     1.578638654031   122.38087713   120.95658995
 Q    207 206  58     0.854926897460    23.93099929    18.94995812
 Q    115 113  37     1.918202283389   110.24104814   255.53256986
 Q    209 115 113     1.533003587732   109.51041556   296.25859231
 Q    209 115 113     0.837735041645   134.44389734   294.86439201
 Q     51  50  27     2.592874852360   165.43900492   220.58859427
 Q    212  51  50     1.646845469375    64.82379750   168.76351355
 Q    212  51  50     0.869770084563    43.18788767   160.84483535
 Q     75  74  40     2.211266605364   146.17530195   356.51337889
 Q    215  75  74     1.608011193991   104.22244605   292.68327194
 Q    215  75  74     0.871492971859    80.98089590   290.52875801
 Q    165 164 117     2.753724750225    87.44633003   142.56732435
 Q    218 165 164     1.627544162227   142.95898888   290.05591323
 Q    219 218 165     0.870287308881    24.34320310    35.96253398
 Q    122  36  35     2.533495608838    94.77515805    53.88322160
 Q    221 122  36     1.493653239544    74.11584640   312.94507505
 Q    222 221 122     0.802807573457    25.27762605    57.21124655
 Q    146  97  95     2.586677405476    53.70299368    70.81044548
 Q    224 146  97     1.545930140724    53.01886232   147.33273732
 Q    225 224 146     0.849117188614    25.70221919   298.92343683
 Q     71  28  26     2.475863485736    64.96847078   256.30574269
 Q    227  71  28     1.385676729977   148.83748609   174.38176314
 Q    227  71  28     0.774080099215   141.69821613   227.57437554
 Q    141 140  34     2.248755211222    91.08773910   299.20815333
 Q    230 141 140     1.635940096703   106.52690357   121.90417568
 Q    230 141 140     0.866775634175    86.29953446   127.49035879
 Q     92  82  80     1.956450868282   111.86002418   276.34928970
 Q    233  92  82     1.488791456182   170.19488950   213.86423573
 Q    234 233  92     0.806845710158    27.03142980   199.91421754
 Q    144 143 137     2.987206052484    94.10380591   133.31184809
 Q    236 144 143     1.521840990380    65.54732241   103.02869321
 Q    237 236 144     0.834805366538    25.15010816   199.19831751
 Q    109 107  21     2.143175214489   129.75356721   274.10905346
 Q    239 109 107     1.556855805783    91.23646768   241.89229290
 Q    240 239 109     0.846817571854    25.39318313   300.97212422
 Q    201 200  72     2.994227780247   121.45678794   163.39854192
 Q    242 201 200     1.500699836743    57.99487124   212.52689174
 Q    242 201 200     0.817618492942    65.33594209   183.35410673
 Q    141 140  34     2.746597895579    80.29168050    84.51540418
 Q    245 141 140     1.503396155376    82.86613599   276.65033035
 Q    245 141 140     0.841724420461   103.07225870   295.18853004
 Q     92  82  80     1.812098231333   162.82384137    68.07886131
 Q    248  92  82     1.535903642811   147.63303783   264.80139065
 Q    249 248  92     0.831023465373    25.39914657   208.59956437
 Q    120 119  67     2.464508064503    86.78342978    79.17291173
 Q    251 120 119     1.465776244861    99.96151514   123.15857219
 Q    251 120 119     0.810000000000    76.11051391   131.38661101
 Q     53  42  41     1.950230755577    99.44827057   247.14532333
 Q    254  53  42     1.550838482886   133.73226589   302.52865397
 Q    254  53  42     0.848822714116   155.93343161   285.65811725
 Q    204 203  59     3.967744951481   119.17694703   282.31201534
 Q    257 204 203     1.681368490248    62.94485282   307.45156342
 Q    257 204 203     0.900721932674    80.69423889   320.16989874
 Q    181 180 179     2.130586773638    97.73096483   259.39796239
 Q    260 181 180     1.563617600310   126.05824261   346.43977451
 Q    261 260 181     0.854985379992    24.48967292   110.70798719
 Q     87  86  22     2.569941633578   152.05836150   111.06304313
 Q    263  87  86     1.586505594065    70.40614750   254.76586298
 Q    263  87  86     0.843504593941    48.66211972   263.35147721
 Q     95  83  17     2.137872774512   107.30105272   147.47633386
 Q    266  95  83     1.498065419132   174.88109730   185.62761194
 Q    266  95  83     0.838868285251   156.35223543    62.67559265
 Q    114 113  37     2.633780552742   166.25947900   201.23309791
 Q    269 114 115     1.477362514754    67.25177506    55.75371202
 Q    270 269 114     0.805357063668    25.83352457    26.13717465
 Q    196 194  90     2.014696006846    90.42246029    83.72334337
 Q    272 196 194     1.644779620496   135.74920937    50.08281422
 Q    272 196 194     0.880795095354   155.60473307    63.31822510
 Q    263  87  86     2.593954510010    86.56775312    91.64588853
 Q    275 263  87     1.490301982821   174.77299589   186.37335967
 Q    276 275 263     0.826196102629    26.15546634   114.26109392
 Q    128  64  62     2.368332746892   114.72552710   225.32606511
 Q    278 128  64     1.487649152186    79.17004771    52.02097634
 Q    278 128  64     0.821340367935    52.68789284    51.37913225
 Q    225 224 146     3.215602587385    90.83795422    73.34979679
 Q    281 225 224     1.502198389029   118.89481757     1.07693662
 Q    282 281 225     0.834865258590    25.96949949   197.17465558
 Q     57  56  31     2.490803083345   169.95405150   137.50595436
 Q    284  57  56     1.506685103132    68.69720645   108.64651135
 Q    285 284  57     0.844926032266    27.76183097    23.19866149
 Q     58  56  31     2.508346068628   167.22117343   356.39181506
 Q    287  58  56     1.567258753365    68.71600460   189.18074240
 Q    288 287  58     0.860348766489    24.70229356    24.86098018
 Q    108 107  21     3.136973063321    91.37052391   138.29559728
 Q    290 108 107     1.475296580353    80.47658439   110.87397099
 Q    290 108 107     0.809753048775    99.03492673    92.64313996
 Q    132 131  56     2.453955989825    85.04047653    13.42565266
 Q    293 132 131     1.485496549979   113.14950463    54.43195929
 Q    293 132 131     0.817863069224   129.76284625    77.67875349
 Q    181 180 179     2.249288776480   117.66804802   193.86289231
 Q    296 181 180     1.577149327109   141.92817673   124.07943828
 Q    297 296 181     0.855862138431    24.43708729   159.47934286
 Q    110  67  65     3.716032830856   141.35513972    29.18195442
 Q    299 110  67     1.617652620311   145.28470710   161.38889593
 Q    300 299 110     0.863365507766    21.99217856   190.75671957
 Q    290 108 107     2.275653752222    81.16519321   351.90491243
 Q    302 290 108     1.571273368959    97.50938815   358.82033363
 Q    302 290 108     0.861742420912   114.50883647   340.35716154
 Q    138 137  19     2.684567004193   111.96588320   223.71045259
 Q    305 138 137     1.519078668141   109.17708016   295.29567935
 Q    306 305 138     0.843148859929    26.62408671   305.02830823
 Q    212  51  50     2.715400522943    83.86049189   348.42478726
 Q    308 212  51     1.545186072937   107.25244702   280.23121223
 Q    309 308 212     0.850646812725    26.29494116   351.17108922
 Q    253 251 120     2.110805533440   116.48547891   100.13937289
 Q    311 253 251     1.498065419132   118.79658362   184.43195973
 Q    312 311 253     0.830301150186    25.85893058   203.50440645
 Q    260 181 180     3.214156187866   139.26750792   156.86292231
 Q    314 260 181     1.473091986266    46.77273368   215.64502468
 Q    315 314 260     0.813080561814    26.59642027   180.05584301
 Q    149  87  86     2.335679772572    25.43201214   103.30589083
 Q    317 149  87     1.586001261034   104.48393766   129.40349895
 Q    318 317 149     0.837436564762    23.98394239   339.20023206
 Q    205 203 204     1.941957775030    96.67831173   107.53784646
 Q    320 205 203     1.631441080763   147.47227308    47.03385378
 Q    320 205 203     0.857787852560   158.13892033     9.48410259
 Q    255 254  53     2.549568590958   120.62299916     9.90388157
 Q    323 255 254     1.644049877589    49.86461101   164.61053532
 Q    324 323 255     0.888650662522    22.64050118    27.50942622
 Q    288 287  58     2.467306223394   107.36020715   117.36419377
 Q    326 288 287     1.486909546677    55.09256084   306.00217016
 Q    327 326 288     0.838391316749    27.73383230   162.77869557
 Q    267 266 268     1.969898474541    87.74333846   186.60517470
 Q    329 267 266     1.591131672741   137.16828127    35.69328625
 Q    330 329 267     0.862148479092    24.40690805   227.18049095
 Q    273 272 196     2.787220838039   119.40600365   166.16714113
 Q    332 273 272     1.577117624022   111.72913173   125.60872581
 Q    333 332 273     0.856562899033    24.23964553    52.65354276
 Q    305 138 137     3.131213822146   127.94101844   139.05864456
 Q    335 305 138     1.598624408671   160.53022884    59.70874054
 Q    336 335 305     0.864522989862    24.11829310   105.36889793
 Q    312 311 253     2.074752997347    84.17025381   125.88368942
 Q    338 312 311     1.580790941270   159.17565180   358.12247909
 Q    339 338 312     0.856854713472    23.60219791   202.88288957
 Q    291 290 108     3.248353429047    90.80943716    94.38285309
 Q    341 291 290     1.511985449665   106.56290152   338.65272236
 Q    341 291 290     0.825590697622   108.28046372   312.75184572
 Q     49  47  11     2.208642116777   123.16549949   247.07642893
 Q    344  49  47     1.461027036026   133.26932716    66.88094234
 Q    345 344  49     0.812280739646    27.03343389   209.01156711
 Q     98  15   1     1.907275543806   143.32433565   223.49935162
 Q    347  98  15     1.616972479667   137.99534659   292.35058681
 Q    348 347  98     0.861510301738    22.67131577   190.62705043
 Q    340 339 338     1.959413177459   101.91036211   143.03626987
 Q    350 340 339     1.542886904475   157.82768575   195.93133086
 Q    350 340 339     0.849646985518   169.34399867    91.54026505
 Q    309 308 212     2.197293790097   166.57121861   142.49047647
 Q    353 309 310     1.578797010385   110.20057415   193.72741156
 Q    353 309 310     0.858952850860    88.00815060   184.64354629
 Q    104  99  98     1.945661841122   110.15544936    29.47393058
 Q    356 104  99     1.497798384296   149.74229914    90.88015490
 Q    356 104  99     0.814616474177   170.84997238   155.24333975
 Q    229 227  71     2.046582517271   112.05232546    21.65106583
 Q    359 229 227     1.551418705572   166.61036664   216.21187284
 Q    360 359 229     0.851234397801    25.97685753   183.09533909
 Q    204 203  59     2.416174662561   147.01895945    40.06057069
 Q    362 204 203     1.598030037265    72.01328686   285.30396052
 Q    362 204 203     0.853522114535    57.37310624   268.10266231
 Q    314 260 181     2.190730471783    82.90755408    69.76831036
 Q    365 314 260     1.565535052306   163.05693023    61.70013038
 Q    366 365 314     0.846226919922    23.56707584   310.09702797
 Q    362 204 203     2.329205873254   157.09953049   119.99013566
 Q    368 362 204     1.551773179302    63.56971582   240.42009222
 Q    368 362 204     0.843208159353    53.53755821   265.95734653
 Q    169 167  94     1.875579910321   106.21058647   158.56734622
 Q    371 169 167     1.700911520333   176.31508961    10.50428808
 Q    372 371 169     0.876470193446    20.03279918    13.00303547
 Q    244 242 201     2.347509318405    81.96757083   286.07955946
 Q    374 244 242     1.528299708827   149.83313598   350.44275643
 Q    375 374 244     0.829517932296    24.70682074   246.78086540
 Q    127 126 125     2.226117696799    94.13609016   262.35493907
 Q    377 127 126     1.441110682772   170.15087522   176.92149255
 Q    377 127 126     0.812773031049   145.19286466   128.06639639
 Q    332 273 272     2.388200159116    94.80866687   333.51159957
 Q    380 332 273     1.565790535161    61.45461739   340.90423207
 Q    380 332 273     0.860581198958    40.27700299   324.59654850
 Q    250 249 248     1.881223006451   116.04391008   123.11951644
 Q    383 250 249     1.652422464142   151.77278641   270.56145963
 Q    384 383 250     0.876070773397    21.86516558   242.05705712
 Q    249 248  92     3.417206461424   145.30147893   242.93251003
 Q    386 249 248     1.515585695367   161.30802060   267.76951224
 Q    387 386 249     0.814677850442    24.34759608   146.25275022
 Q    132 131  56     2.337926431691    98.29312592   201.31701742
 Q    389 132 131     1.508442905781    76.38761175    61.94962441
 Q    389 132 131     0.836241591886   102.79870430    63.15039746
 Q    134  70  68     2.910034364058    64.00203578   315.76154996
 Q    392 134  70     1.484924240492   115.11695212   210.95187526
 Q    392 134  70     0.809197132966    99.34084945   187.38586692
 Q    185 151 149     2.671516423307   154.37015559   176.31350829
 Q    395 185 151     1.502597750564    65.99262774   118.07078414
 Q    395 185 151     0.831925477432    64.74287751    89.53584031
 Q    188 156 155     2.202294258268    88.75367353   172.50805614
 Q    398 188 156     1.531731046888    72.97804690   211.66367407
 Q    398 188 156     0.832946576918    57.60063518   231.21235021
 Q     80  18  17     2.265744910620   101.99713478   287.53046582
 Q    401  80  18     1.565055909544   134.17837579   169.85943212
 Q    401  80  18     0.842258867570   158.22668539   155.82536416
 Q    258 257 204     2.377498685594   129.57077492   281.03184891
 Q    404 258 257     1.627083279983    67.08042396    65.44673721
 Q    405 404 258     0.873784870549    21.69640938    32.85617167
 Q    117 116 103     2.323897588105    82.42888024   294.95964225
 Q    407 117 116     1.576959099026   156.43960469   234.08446809
 Q    407 117 116     0.858487041253   174.57505646   326.98290613
 Q    165 164 117     2.244771703314   128.94153074   208.37644327
 Q    410 165 164     1.564928113365    84.42785268   236.26079580
 Q    410 165 164     0.835284382710    66.64199030   257.08001191
 Q    180 179 150     2.045702813216   151.85197331   195.50037671
 Q    413 180 179     1.381484708565    91.91622623   164.08876886
 Q    414 413 180     0.775757694129    30.04457564    46.80403239
 Q    316 315 314     2.146019571206    81.80236685    98.99979832
 Q    416 316 315     1.580221503461   152.19352122    60.50824747
 Q    416 316 315     0.833006602615   175.60843484    58.25455015
 Q    307 306 305     2.861415733514    86.82794610   162.76318751
 Q    419 307 306     1.547449514524    32.17949132   279.77609105
 Q    419 307 306     0.847643793111    59.34125773   284.71901591
 Q    413 180 179     2.738813611767   132.37673175    61.96357627
 Q    422 413 180     1.526630276131   118.73298064    61.18026352
 Q    422 413 180     0.830903123114   122.14465824    89.46343438
 Q    245 141 140     2.504416099613    75.83760668   113.33063381
 Q    425 245 141     1.530032679390    64.44115817   120.23846435
 Q    426 425 245     0.834805366538    25.17017221    14.77318001
 Q    346 345 344     1.934037228184    89.73740548   127.94782473
 Q    428 346 345     1.622775400356   169.47464251   245.29381682
 Q    428 346 345     0.841605608346   165.50694652   104.43003649
 Q    336 335 305     1.926161986957    99.18666059   288.43144953
 Q    431 336 335     1.383257026008    92.30373985   240.09645240
 Q    431 336 335     0.788733161468    73.84127386   216.96654045
 Q    238 237 236     2.096687864228    87.53434307   235.66581243
 Q    434 238 237     1.348591858199   105.69908700    46.27806832
 Q    435 434 238     0.790569415042    31.60752054   195.48113459
 Q    274 272 196     1.811159849378    80.86738375   208.14613569
 Q    437 274 272     1.649151296880   143.88482826     7.08279013
 Q    437 274 272     0.872410453858   163.28345541     5.00332920
 Q     32   9   7     1.755961275199   120.44286623   266.94838555
 Q    440  32   9     1.576610287928   141.27036721   104.43700610
 Q    440  32   9     0.858894638474   164.10214760    89.21461731
 Q    240 239 109     2.451550529767   116.25020143    91.25098481
 Q    443 240 239     1.538148237330    80.67049030   143.35850749
 Q    444 443 240     0.838689453850    24.95404110   328.20209937
 Q    111 110  67     3.221707621743   109.47993665    94.14010772
 Q    446 111 110     1.544376897004   116.45020131   263.94603896
 Q    446 111 110     0.844156383616   131.47249308   240.90958032
 Q    112 110  67     2.068840254829   108.22961417   345.30365174
 Q    449 112 110     1.539545387444   141.35676609   313.76563578
 Q    449 112 110     0.841546195999   160.30747731   346.17890230
 Q    328 327 326     2.020643461871   100.36507735   238.63980206
 Q    452 328 327     1.586348007217   141.18505499    54.33244500
 Q    452 328 327     0.842970936628   163.89549682    70.91115362
 Q    328 327 326     2.032166331775   117.03825561   142.16598943
 Q    455 328 327     1.457703673591   112.26944858   255.68552303
 Q    456 455 328     0.812773031049    26.51108872   165.79409980
 Q    405 404 258     2.614000765111   100.19074358   176.82845417
 Q    458 405 404     1.656804152578    67.39197127   134.19516904
 Q    458 405 404     0.875157128749    47.10884973   141.72350514
 Q    352 350 351     2.119386703742   116.68922904   149.03497660
 Q    461 352 350     1.558139916696   148.16375082    68.29340707
 Q    462 461 352     0.848351342310    24.67006908   178.77032157
 Q    216 215  75     2.818279617071   140.61208302   216.51877221
 Q    464 216 215     1.494021418856    67.91495959   140.87648121
 Q    465 464 216     0.818474190186    25.54322916   344.84811914
 Q    446 111 110     2.327509398477    78.98903772    47.48528822
 Q    467 446 111     1.456228004126    64.23126718   247.05857382
 Q    467 446 111     0.803554602998    61.33327289   277.71948994
 Q    121 119  67     2.017077093222   117.10655095   178.78559952
 Q    470 121 119     1.502830662450   156.89141750    36.68453825
 Q    471 470 121     0.832225930863    27.93140461   202.74232144
 Q    325 324 323     1.908009433939    98.49935712   107.89645312
 Q    473 325 324     1.594553228964   177.48841660   114.91419994
 Q    473 325 324     0.851528038294   159.91349540   340.13679130
 Q    199 197 114     3.136558623715    88.15963698   219.10815849
 Q    476 199 197     1.540714120140    48.89358473   116.17046773
 Q    476 199 197     0.833846508657    71.48339625   123.99843526
 Q    424 422 413     2.149278948857   112.78462368   156.82178523
 Q    479 424 422     1.587104281388   168.60575986   243.82262537
 Q    479 424 422     0.855336191214   157.22311623   169.02139658
 Q    152 129 128     2.258561489090    84.56552411   351.53934929
 Q    482 152 129     1.468230227178    83.67894272   178.67186201
 Q    482 152 129     0.810617048920    60.76010253   161.97550863
 Q    207 206  58     2.076776348093    93.60424769    76.60855012
 Q    485 207 206     1.538440769091   157.82117213   137.22409571
 Q    486 485 207     0.816884324736    25.25579656   152.10713378
 Q    231 230 141     2.494253395307   108.16206499   182.55551809
 Q    488 231 230     1.491341677819    72.38627522   163.84088526
 Q    489 488 231     0.812773031049    24.96148263   298.29733963
 Q    417 416 316     2.138434006464    91.16491831    12.90928934
 Q    491 417 416     1.555956297587    94.85664574   261.90374629
 Q    492 491 417     0.845754101379    24.26474302   147.29848073
 Q    323 255 254     2.223083444228   150.18554001    81.82959215
 Q    494 323 255     1.543761639632    64.29035324   140.95845711
 Q    495 494 323     0.843860177992    25.00669589    60.10441006
 Q    237 236 144     2.386189430871   158.88561629    24.20652003
 Q    497 237 236     1.700499926492    69.79731682   288.94865972
 Q    498 497 237     0.903935838431    21.32486844   332.77635465
 Q    307 306 305     2.270704736420   121.43875499   207.03213197
 Q    500 307 306     1.549612854877   161.23098289   266.52228636
 Q    501 500 307     0.835523787812    24.68733389   335.41391296
 Q    502 501 500     1.982473202845   105.07131898   183.54539224
 Q    503 502 501     1.576261399642   146.53634472    68.79980529
 Q    503 502 501     0.865390085453   164.13959842   114.96967924
 Q    130 129 128     1.891269414970    86.65152911   233.34054157
 Q    506 130 129     1.647240116073   132.70446513    20.22912835
 Q    507 506 130     0.870114934937    20.30750750   142.51040759
 Q    478 476 199     2.313655116909   106.84934041   249.06832120
 Q    509 478 476     1.534568343216   140.84825965   184.36752380
 Q    510 509 478     0.832886546896    24.86935066   269.89024474
 Q    116 103 101     2.517320003496    83.47155297   288.10256881
 Q    512 116 103     1.581581486993    75.77556078    22.62806012
 Q    513 512 116     0.863365507766    23.69181608   310.46094898
 Q    313 312 311     2.210180988064   127.21531212   201.62274916
 Q    515 313 312     1.548192494492   162.26130418    70.83339068
 Q    515 313 312     0.836779540859   160.86964443   347.46534396
 Q    399 398 188     3.029554422683   119.79019615   261.67568677
 Q    518 399 398     1.500999666889    49.08403365   338.22154015
 Q    518 399 398     0.822921624458    58.39843084     7.72919564
 Q    249 248  92     3.257514389838    94.60512951   358.50545661
 Q    521 249 248     1.498198918702    81.45453054   298.47577620
 Q    521 249 248     0.823043133742   105.17013242   286.89650580
 Q    495 494 323     2.070700364611   163.90699632   328.79569200
 Q    524 495 494     1.487313013457    77.91291822   211.65682783
 Q    524 495 494     0.825953993876    61.72033843   235.11351703
 Q    264 263  87     2.018043607061   117.44046520   189.95175789
 Q    527 264 263     1.507348665704    64.29468097   247.88594980
 Q    527 264 263     0.842258867570    62.44454352   217.74584033
 Q    198 197 114     2.775914263806   153.04700718   174.44122737
 Q    530 198 197     1.445994467486   131.46707183   196.21486420
 Q    530 198 197     0.796178371975   142.78589478   230.91125913
 Q    318 317 149     2.847700826983   155.92249055   119.96304456
 Q    533 318 317     1.648848082754    53.63871743    42.31708203
 Q    533 318 317     0.860755482120    40.60022133    62.96231632
 Q    167  94  92     2.254085180289   117.73908070   268.53069149
 Q    536 167  94     1.464035518695    75.74858171    69.62072525
 Q    536 167  94     0.819878039711    60.05860268    45.17075695
 Q    445 444 443     2.251599431515   103.87046837   204.59366433
 Q    539 445 444     1.568343074713   154.39160856   213.80114220
 Q    540 539 445     0.839821409587    22.04870904   213.28301394
 Q    160 159 158     2.022374841616   130.08239106   234.78258782
 Q    542 160 159     1.599030956548   117.97600512   184.55702028
 Q    543 542 160     0.847938677028    22.73841774   155.93990491
 Q    494 323 255     2.663024596206   110.50339131    59.98065969
 Q    545 494 323     1.555795616397   102.67519833    44.94027570
 Q    545 494 323     0.836779540859   124.83577095    52.71783719
 Q    312 311 253     2.148511112375   121.59568665   324.89076922
 Q    548 312 311     1.636184586164    67.40064791   132.18306924
 Q    548 312 311     0.888200427831    60.65498073   107.14540663
 Q    127 126 125     1.962727693798   129.09013782   195.52963893
 Q    551 127 126     1.481451990447   143.47800838    75.41386460
 Q    551 127 126     0.819084855189   169.22574609    59.06369327
 Q    478 476 199     2.171911600411   137.25521549   161.73968800
 Q    554 478 476     1.611396909517   152.93678215    92.23537770
 Q    554 478 476     0.869655104050   174.15674985    61.80071996
 Q    110  67  65     2.131478360200   105.50741600    73.02553910
 Q    557 110  67     1.520559107697    79.70188522   270.75239655
 Q    557 110  67     0.819084855189    77.50919754   246.24861471
 Q    447 446 111     2.364846718077   149.73715140   262.40128056
 Q    560 447 446     1.595524991970    71.96126554   160.05293710
 Q    561 560 447     0.857729561109    23.07889934   117.70124977
 Q    287  58  56     2.065357111978   168.67169523   201.51491348
 Q    563 287 289     1.575658592462    88.44166017   200.38325429
 Q    564 563 287     0.863017960416    24.96178419   274.25155738
 Q     86  22  20     2.001624340380    91.79804042   167.55403347
 Q    566  86  22     1.533883959105    99.61470016   319.59854348
 Q    567 566  86     0.846522297403    25.04284998   186.22231326
 Q    139 138 137     2.065163431789   112.46730521   137.87314120
 Q    569 139 138     1.547255634987   131.82417715   243.99165204
 Q    569 139 138     0.849823511089   141.30133475   210.56262787
 Q    267 266 268     2.239687478199   161.40797810   174.94564886
 Q    572 267 266     1.544862453424    88.45150476   324.07909212
 Q    572 267 266     0.844097150807    62.77443893   327.03606666
 Q    105 104  99     1.996722314194   144.16494236   134.91779158
 Q    575 105 104     1.462771342350    86.07356427   162.86428342
 Q    575 105 104     0.800562302385    70.93254260   185.75915106
 Q    458 405 404     2.251443981093   115.13837716   341.24728003
 Q    578 458 405     1.607606917129    66.00966217   235.22359323
 Q    578 458 405     0.882836338174    62.12556105   207.34865743
 Q     94  92  82     1.888094277307   152.40873210   263.69966654
 Q    581  94  92     1.481958164052    96.14870520   231.26971104
 Q    581  94  92     0.810308583195    77.27509519   215.50985876
 Q    171 170 154     2.020618717126    83.27628875   281.19149653
 Q    584 171 170     1.490335532691   108.99364342    97.88162056
 Q    585 584 171     0.823346828499    26.33637263   199.86428785
 Q    293 132 131     2.249355463238   126.39271364   212.96464903
 Q    587 293 132     1.561601741802   155.82744074   119.82922052
 Q    587 293 132     0.840119039184   161.82066694    53.03642674
 Q    243 242 201     2.236626924635   109.41265579   284.70694195
 Q    590 243 242     1.490603904463   158.76213377    90.90726029
 Q    591 590 243     0.815659242576    25.83570118   135.82853027
 Q    335 305 138     2.005118450366    75.90494727    87.20470943
 Q    593 335 305     1.564768353463   155.57297012   294.86116452
 Q    593 335 305     0.827345151675   161.16571889   358.07409842
 Q    432 431 336     2.256678975840   151.45055007   136.86060700
 Q    596 432 431     1.413258645825    72.04984213    73.42973843
 Q    597 596 432     0.792212092814    29.19203439   311.34670431
 Q    220 219 218     2.022300670029   102.10582576   226.84666170
 Q    599 220 219     1.476617756903   137.07480665    31.33163905
 Q    600 599 220     0.812773031049    27.68044598   176.12498286
 Q     77  19  17     2.256789755383   108.54105749   189.61864859
 Q    602  77  19     1.516311313682   147.99946110   217.09913454
 Q    603 602  77     0.830060238778    25.58664093   104.70457211
 Q    184 182  41     2.047266470199   118.78022718    24.24683353
 Q    605 184 182     1.564864211361   141.95513185   103.19752174
 Q    606 605 184     0.836540495135    25.04371020   165.54352436

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.101762887039     0.00000000     0.00000000
 H      1   2   0     2.066465427016   103.55706821     0.00000000
 C      1   2   3     2.828346229801   106.54016036   234.48090007
 H      4   1   2     2.140067915866   109.82690804   154.11324267
 H      4   1   2     2.067502028750   102.50288742   274.22473962
 C      4   1   2     2.837988669464   113.84838205    36.43895612
 H      7   4   1     2.064996017136   116.34599244   287.98329576
 H      7   4   1     2.101847839360   113.29590541   175.81818778
 C      7   4   1     2.796475449489   110.81123018    49.48880218
 H     10   7   4     2.072591112971   112.15625722    62.57417568
 H     10   7   4     2.012269973473   104.84400675   297.94573823
 O     10   7   4     2.772492942063   113.75256087   186.09226249
 H     13  10   7     1.739882663532   111.88017133   313.50152168
 O      1   2   3     2.833959222165   104.12357460   116.00678110
 H     15   1   2     1.728453893774   108.36609312   308.77919941
 O     14  13  10     5.600894506544   128.53894223   255.41395756
 H     17  14  13     1.811477711974   115.97590839   265.00343529
 H     17  14  13     1.816694290392    92.29500116   157.80485496
 O      3   1   2     5.090243148769   129.47955549    86.80191027
 H     20   3   1     1.850967214150   153.00356203   345.97938766
 H     20   3   1     1.834008176860    92.70775400   101.89989571
 O     15   1   2     4.971201078123   105.54401168   183.83433320
 H     23  15   1     1.810195877981   106.19433724   270.53306246
 H     23  15   1     1.837023759742     4.66744263   190.22203186
 O      3   1   2     4.845001316695   147.05100942   345.23403424
 H     26   3   1     1.811477711974    93.08109883    27.97634662
 H     26   3   1     1.892841613888    59.83874170   130.09051272
 O      2   1   3     6.598933400502   117.71557237   191.34399849
 H     29   2   1     1.806048350472    37.68348660   120.52147917
 H     29   2   1     1.822581831883   126.05217714    55.81178596
 O      9   7   4     6.264263989812   144.19480970   124.53133451
 H     32   9   7     1.843911834761    56.52892741     9.43456190
 H     32   9   7     1.894727290401   138.70625488    78.09272739
 O     24  23  15     4.184324785207   135.92368694   241.45774927
 H     35  24  23     1.787764819767   138.88135795   211.21675294
 H     35  24  23     1.883100477191   108.65263441    40.22771341
 O     16  15   1     3.840237825630   151.60413222    16.26699335
 H     38  16  15     1.830207321543   100.72305520   290.18030084
 H     38  16  15     1.757343703431    88.15025944    33.98133934
 O     33  32   9     4.343493485876   160.30101727   232.32734933
 H     41  33  32     1.854436696509    93.50004206    59.47399612
 H     41  33  32     1.865572248333   138.04645794   176.39464835
 O     18  17  14     4.486378592732   120.48983076    17.28963496
 H     44  18  17     1.757038864832    94.02394076    39.37538771
 H     44  18  17     1.874642613922   120.18361258   151.28229796
 O     11  10   7     5.127986965526   130.12406938   203.34159727
 H     47  11  10     1.890954056963    65.87621631    43.57919596
 H     47  11  10     1.794543477281   148.25841480   108.72262708
 O     27  26   3     3.249339989705   171.52994264   169.15939608
 H     50  27  26     1.891237310599   105.07621910    66.49777332
 H     50  27  26     1.909558674091   131.41564266   292.00547721
 O     42  41  33     3.480842709410   168.77398466    15.27582686
 H     53  42  41     1.813644905618   127.61108649    53.00975511
 H     53  42  41     1.861356260462    87.73199330   157.98596811
 O     31  29   2     4.075022541187   173.69266421    80.05972516
 H     56  31  29     1.830695051684   127.19531104   111.50789614
 H     56  31  29     1.826985037100   116.09108746   326.82764972
 O     43  41  33     3.060072920553   163.78102876    40.69666144
 H     59  43  41     1.840034400474   107.23977067   236.54873595
 H     59  43  41     1.859820804428   107.47613040   354.29215184
 O     22  20   3     4.402494126549   121.29592368   226.78434086
 H     62  22  20     1.841586353855    86.39131563    27.69353253
 H     62  22  20     1.914134934537   100.92903526   275.02317700
 O     54  53  42     4.620409380876   139.52813582   253.37893926
 H     65  54  53     1.871687641905    93.20754462   256.88902836
 H     65  54  53     1.807135527732    87.18818368     3.85999248
 O     31  29   2     5.912789705197    83.11035925   125.27798358
 H     68  31  29     1.884711706723    53.76701298   287.31065132
 H     68  31  29     1.875594837590    86.63099181    37.13214200
 O     28  26   3     5.464184861278    92.74487967   193.36382974
 H     71  28  26     1.880063828608   101.85735445    56.07296123
 H     71  28  26     1.764138040675    68.74657008   152.75843430
 O     40  38  16     3.867526635684   176.17730797   108.39377228
 H     74  40  38     1.858764442643   105.87927271    30.54122144
 H     74  40  38     1.869492225092    80.37863354   134.28273577
 O     19  17  14     3.744043002725   149.26734817   321.18774900
 H     77  19  17     1.860588690837   147.03205217    79.80473850
 H     77  19  17     1.875023561419   102.27657686   306.62228206
 O     18  17  14     4.382413025966   147.85678757   210.94550805
 H     80  18  17     1.832742100916   168.97077717    38.70410350
 H     80  18  17     1.920188654590    85.96046752   173.01010673
 O     17  14  13     4.791005490343   105.39084016    45.21883110
 H     83  17  14     1.848843769810   100.09091867   170.99194542
 H     83  17  14     1.740498296976     5.13841292   303.56141114
 O     22  20   3     3.989829047952   128.50432087    16.85214973
 H     86  22  20     1.840907535240   161.98043899    81.82688213
 H     86  22  20     1.777347455125    88.27720532   272.04792864
 O     61  59  43     3.135522072867   169.30080064   128.30820063
 H     89  61  59     1.883764091546   103.40663075     4.54923454
 H     89  61  59     1.827180488830    96.66122691   116.22236434
 O     82  80  18     5.426377467493    80.45174785   284.88931494
 H     92  82  80     1.876546578067    33.33274140     8.80286911
 H     92  82  80     1.776040988243    80.53927942   166.81467907
 O     83  17  14     5.170844605618   120.25161834    20.49610510
 H     95  83  17     1.833521328034   103.54491874   286.76721225
 H     95  83  17     1.866911702399     9.21115359   212.16341427
 O     15   1   2     5.973358249252   138.21541960    88.85560154
 H     98  15   1     1.914228213694    93.44488600   134.51868489
 H     98  15   1     1.771309568391    16.59342152   255.84534523
 O     91  89  61     3.700101142532   157.11622415   159.63716425
 H    101  91  89     1.848940342913    77.51666785   257.03304865
 H    101  91  89     1.776443080390   165.43743654   343.70067840
 O     99  98  15     4.021788306516   147.11074214    24.59715481
 H    104  99  98     1.897834560501   137.58995525   166.17094619
 H    104  99  98     1.901500242438   105.38090428   289.82802934
 O     21  20   3     4.150606112789   155.27289246   214.99342849
 H    107  21  20     1.775638805043    94.00935994   292.64296225
 H    107  21  20     1.798816797441   105.41962339   184.84341710
 Q     67  65  54     7.434505404032   114.84238087   281.20616657
 Q    110  67  65     2.755179227474   105.08099653   256.77947955
 Q    110  67  65     1.532659931529    97.55463645   230.86583945
 Q     37  35  24     4.606941478868   166.54878729   154.15006968
 Q    113  37  35     2.763526607836    85.56478574    27.42110678
 Q    113  37  35     1.562998871261    61.18706928    12.39814782
 Q    103 101 102     9.852362263148   112.96426764   172.48985785
 Q    116 103 101     3.026631061430    71.95226763   138.68429832
 Q    117 116 103     1.634148800821    23.20135640   203.53845154
 Q     67  65  54    11.426172461214   144.66952527   169.44651778
 Q    119  67  65     2.779568100850    40.21536406   355.83063885
 Q    119  67  65     1.547846056750    53.14518706   323.59645604
 Q     36  35  24    10.961877645520   126.31755745    19.97744362
 Q    122  36  35     2.865101533366    93.47577737   152.48390061
 Q    122  36  35     1.579815568828    99.24982000   178.04007355
 Q     46  44  18     7.306816154402   128.92684326   166.20808011
 Q    125  46  44     2.929319333060    17.39228417   229.37231753
 Q    126 125  46     1.579476467711    23.86045294   162.09688307
 Q     64  62  22     6.030447422934    87.92211695   158.51844041
 Q    128  64  62     2.809534084017    43.75037546    41.26664209
 Q    129 128  64     1.560140317219    27.65653112   132.55413431
 Q     56  31  29     4.215148409076    91.73581515   193.68678670
 Q    131  56  31     2.925232575449   142.80042466   154.53518041
 Q    131  56  31     1.600587995533   162.99786060   187.71724004
 Q     70  68  31    12.075394355444   110.07910730    84.76807258
 Q    134  70  68     2.873005276750    74.00736027   158.83945345
 Q    134  70  68     1.583202585298    54.75475593   178.01626855
 Q     19  17  14     8.890373202514   118.02712128   191.50009270
 Q    137  19  17     2.956983651072    45.78195764    27.13293789
 Q    138 137  19     1.594216692214    24.35483910   265.46518824
 Q     34  32   9     9.587264388921   139.39043798   260.77642111
 Q    140  34  32     3.063280453344   104.50915283     1.25880827
 Q    140  34  32     1.636441731145   124.13003910   352.42601452
 Q    137  19  17     5.809209932948    88.06750487   101.70706920
 Q    143 137  19     2.979002062206   133.49481795   186.23721219
 Q    143 137  19     1.628347524167   123.70701117   156.28226851
 Q     97  95  96     7.837626325829   108.46268685    75.62390810
 Q    146  97  95     2.936138225882   106.49047059   283.45251965
 Q    146  97  95     1.602706134848   126.67403208   267.41761241
 Q     87  86  22    10.674460603048    93.44226094    54.61360757
 Q    149  87  86     3.074683724730    89.25687407   297.58851056
 Q    149  87  86     1.598690439447   101.20985516   317.33954042
 Q    129 128  64     5.965072529085   151.44107312   103.72873815
 Q    152 129 128     2.732272148303    59.70646304   184.49652262
 Q    152 129 128     1.520025975177    66.45172656   154.80781183
 Q     68  31  29     6.773185502126   127.33418755   187.72429592
 Q    155  68  31     2.851733860035    14.45155302   123.57601725
 Q    155  68  31     1.547038354403    35.39610063   165.77515208
 Q    121 119  67     4.036102894805    85.30802686   270.25532983
 Q    158 121 119     2.912508793352   124.60167679   266.84822959
 Q    159 158 121     1.604153776606    25.46687131   199.08290808
 Q     49  47  11     4.531049436242   147.31468308   160.49090448
 Q    161  49  47     2.846783201451    70.43152761   237.06404868
 Q    161  49  47     1.556703123536    57.49531810   213.26159632
 Q    117 116 103     5.917619380769    88.96493964    63.95849192
 Q    164 117 116     2.824745532950   104.62391460   167.55325496
 Q    164 117 116     1.541140888823    80.34080473   167.52125091
 Q     94  92  82     6.208519711298   122.03583309    92.73024085
 Q    167  94  92     3.145471714149    63.00578724    98.41643656
 Q    167  94  92     1.658012584443    85.84610518    98.29503475
 Q    154 152 129     3.764588690449    81.36800761   183.08036504
 Q    170 154 152     2.762169450994   150.85551905   183.54881574
 Q    171 170 154     1.548422729046    27.10979744   188.44133253
 Q    130 129 128     7.035620688140   116.70221951   124.88368166
 Q    173 130 129     2.996869721223    15.57670024   277.33087246
 Q    174 173 130     1.608599887618    25.54396810   149.09896359
 Q    113  37  35     6.022329195882   102.75109684   104.02394378
 Q    176 113  37     2.917347919559    58.65193658   152.71595735
 Q    176 113  37     1.551993314707    79.84197322   168.53393803
 Q    150 149  87     8.932189928372   164.76981549   154.83172888
 Q    179 150 149     2.947064106698    88.27419594   238.37807277
 Q    180 179 150     1.591638593574    24.28360458   353.02359350
 Q     41  33  32     3.523363843982    93.08455707   294.59539945
 Q    182  41  33     2.929197422856   154.22349174    83.26502096
 Q    182  41  33     1.567903393219   164.48646987   155.40531719
 Q    151 149  87     6.403383780711   105.32001178    85.44806196
 Q    185 151 149     2.930050687765    18.23547722    15.19861151
 Q    185 151 149     1.600476436864    42.61466804    17.83810843
 Q    156 155 157     9.353628968857    81.55942087    99.79937126
 Q    188 156 155     3.012024282761    83.95224701   316.95416667
 Q    189 188 156     1.612701627218    22.97899659    81.45281455
 Q     46  44  18     4.629674762179   154.57620654    24.44375117
 Q    191  46  44     2.713451958461    88.01092732    81.10995065
 Q    191  46  44     1.502659080348    68.36984096    59.18012501
 Q     90  89  61     4.432364631610   140.06128968   263.47575079
 Q    194  90  89     2.813471587095    72.52372685   129.45705525
 Q    194  90  89     1.551993314707    49.24692646   144.60998993
 Q    114 113  37     4.439931558812   121.75930782    71.55664248
 Q    197 114 113     2.962292639745   108.97728477   337.31120506
 Q    197 114 113     1.572111316178   129.43963329   350.83853545
 Q     72  71  28     4.008803573198   173.93307285   154.50279249
 Q    200  72  71     2.851483400359    78.64207348   293.77347361
 Q    200  72  71     1.553143365487    88.43557422   269.73563867
 Q     59  43  41     4.051865446063   136.13315552   109.90053425
 Q    203  59  43     3.199223186768   148.06318715    35.63426523
 Q    203  59  43     1.676859109087   170.11815443    46.89432512
 Q     58  56  31     6.500465629198   122.45932315   150.73669847
 Q    206  58  56     2.983194720540   122.38087713   120.95658995
 Q    207 206  58     1.615577700722    23.93099929    18.94995812
 Q    115 113  37     3.624876985068   110.24104814   255.53256986
 Q    209 115 113     2.896956943133   109.51041556   296.25859231
 Q    209 115 113     1.583089801498   134.44389734   294.86439201
 Q     51  50  27     4.899823370492   165.43900492   220.58859427
 Q    212  51  50     3.112086922007    64.82379750   168.76351355
 Q    212  51  50     1.643627259301    43.18788767   160.84483535
 Q     75  74  40     4.178688293225   146.17530195   356.51337889
 Q    215  75  74     3.038700776922   104.22244605   292.68327194
 Q    215  75  74     1.646883044451    80.98089590   290.52875801
 Q    165 164 117     5.203785626125    87.44633003   142.56732435
 Q    218 165 164     3.075612737472   142.95898888   290.05591323
 Q    219 218 165     1.644604671613    24.34320310    35.96253398
 Q    122  36  35     4.787612862195    94.77515805    53.88322160
 Q    221 122  36     2.822595561782    74.11584640   312.94507505
 Q    222 221 122     1.517086452072    25.27762605    57.21124655
 Q    146  97  95     4.888111893152    53.70299368    70.81044548
 Q    224 146  97     2.921384588143    53.01886232   147.33273732
 Q    225 224 146     1.604598942086    25.70221919   298.92343683
 Q     71  28  26     4.678703933016    64.96847078   256.30574269
 Q    227  71  28     2.618549529804   148.83748609   174.38176314
 Q    227  71  28     1.462799393234   141.69821613   227.57437554
 Q    141 140  34     4.249531491439    91.08773910   299.20815333
 Q    230 141 140     3.091478754269   106.52690357   121.90417568
 Q    230 141 140     1.637968568147    86.29953446   127.49035879
 Q     92  82  80     3.697156335525   111.86002418   276.34928970
 Q    233  92  82     2.813408122705   170.19488950   213.86423573
 Q    234 233  92     1.524717424527    27.03142980   199.91421754
 Q    144 143 137     5.645001344788    94.10380591   133.31184809
 Q    236 144 143     2.875862691193    65.54732241   103.02869321
 Q    237 236 144     1.577553517884    25.15010816   199.19831751
 Q    109 107  21     4.050014212392   129.75356721   274.10905346
 Q    239 109 107     2.942031102935    91.23646768   241.89229290
 Q    240 239 109     1.600253296195    25.39318313   300.97212422
 Q    201 200  72     5.658270487245   121.45678794   163.39854192
 Q    242 201 200     2.835911700664    57.99487124   212.52689174
 Q    242 201 200     1.545075033689    65.33594209   183.35410673
 Q    141 140  34     5.190317822649    80.29168050    84.51540418
 Q    245 141 140     2.841007004451    82.86613599   276.65033035
 Q    245 141 140     1.590628634904   103.07225870   295.18853004
 Q     92  82  80     3.424369384982   162.82384137    68.07886131
 Q    248  92  82     2.902437253005   147.63303783   264.80139065
 Q    249 248  92     1.570406760417    25.39914657   208.59956437
 Q    120 119  67     4.657245296751    86.78342978    79.17291173
 Q    251 120 119     2.769915676396    99.96151514   123.15857219
 Q    251 120 119     1.530678168476    76.11051391   131.38661101
 Q     53  42  41     3.685402025992    99.44827057   247.14532333
 Q    254  53  42     2.930660010600   133.73226589   302.52865397
 Q    254  53  42     1.604042465932   155.93343161   285.65811725
 Q    204 203  59     7.497951327547   119.17694703   282.31201534
 Q    257 204 203     3.177325976774    62.94485282   307.45156342
 Q    257 204 203     1.702117775570    80.69423889   320.16989874
 Q    181 180 179     4.026225506730    97.73096483   259.39796239
 Q    260 181 180     2.954809042766   126.05824261   346.43977451
 Q    261 260 181     1.615688216691    24.48967292   110.70798719
 Q     87  86  22     4.856485867626   152.05836150   111.06304313
 Q    263  87  86     2.998061082717    70.40614750   254.76586298
 Q    263  87  86     1.593992675253    48.66211972   263.35147721
 Q     95  83  17     4.039994052994   107.30105272   147.47633386
 Q    266  95  83     2.830933372858   174.88109730   185.62761194
 Q    266  95  83     1.585231321557   156.35223543    62.67559265
 Q    114 113  37     4.977123941529   166.25947900   201.23309791
 Q    269 114 115     2.791810553406    67.25177506    55.75371202
 Q    270 269 114     1.521904290352    25.83352457    26.13717465
 Q    196 194  90     3.807223696043    90.42246029    83.72334337
 Q    272 196 194     3.108183033393   135.74920937    50.08281422
 Q    272 196 194     1.664461510320   155.60473307    63.31822510
 Q    263  87  86     4.901863627768    86.56775312    91.64588853
 Q    275 263  87     2.816262604371   174.77299589   186.37335967
 Q    276 275 263     1.561284366883    26.15546634   114.26109392
 Q    128  64  62     4.475500285623   114.72552710   225.32606511
 Q    278 128  64     2.811249480992    79.17004771    52.02097634
 Q    278 128  64     1.552108358132    52.68789284    51.37913225
 Q    225 224 146     6.076608245687    90.83795422    73.34979679
 Q    281 225 224     2.838743554082   118.89481757     1.07693662
 Q    282 281 225     1.577666697460    25.96949949   197.17465558
 Q     57  56  31     4.706935681048   169.95405150   137.50595436
 Q    284  57  56     2.847222214978    68.69720645   108.64651135
 Q    285 284  57     1.596678804403    27.76183097    23.19866149
 Q     58  56  31     4.740087118804   167.22117343   356.39181506
 Q    287  58  56     2.961689824851    68.71600460   189.18074240
 Q    288 287  58     1.625823548322    24.70229356    24.86098018
 Q    108 107  21     5.928019979164    91.37052391   138.29559728
 Q    290 108 107     2.787906503177    80.47658439   110.87397099
 Q    290 108 107     1.530211498292    99.03492673    92.64313996
 Q    132 131  56     4.637304765466    85.04047653    13.42565266
 Q    293 132 131     2.807181652345   113.14950463    54.43195929
 Q    293 132 131     1.545537215881   129.76284625    77.67875349
 Q    181 180 179     4.250539783650   117.66804802   193.86289231
 Q    296 181 180     2.980380300534   141.92817673   124.07943828
 Q    297 296 181     1.617345050027    24.43708729   159.47934286
 Q    110  67  65     7.022284354978   141.35513972    29.18195442
 Q    299 110  67     3.056920432208   145.28470710   161.38889593
 Q    300 299 110     1.631524363152    21.99217856   190.75671957
 Q    290 108 107     4.300362367329    81.16519321   351.90491243
 Q    302 290 108     2.969276348856    97.50938815   358.82033363
 Q    302 290 108     1.628457173507   114.50883647   340.35716154
 Q    138 137  19     5.073096426086   111.96588320   223.71045259
 Q    305 138 137     2.870642658668   109.17708016   295.29567935
 Q    306 305 138     1.593320435394    26.62408671   305.02830823
 Q    212  51  50     5.131363332269    83.86049189   348.42478726
 Q    308 212  51     2.919978503801   107.25244702   280.23121223
 Q    309 308 212     1.607489512744    26.29494116   351.17108922
 Q    253 251 120     3.988844380167   116.48547891   100.13937289
 Q    311 253 251     2.830933372858   118.79658362   184.43195973
 Q    312 311 253     1.569041782531    25.85893058   203.50440645
 Q    260 181 180     6.073874946716   139.26750792   156.86292231
 Q    314 260 181     2.783740424116    46.77273368   215.64502468
 Q    315 314 260     1.536499586644    26.59642027   180.05584301
 Q    149  87  86     4.413795106700    25.43201214   103.30589083
 Q    317 149  87     2.997108031407   104.48393766   129.40349895
 Q    318 317 149     1.582525761932    23.98394239   339.20023206
 Q    205 203 204     3.669768358446    96.67831173   107.53784646
 Q    320 205 203     3.082976846270   147.47227308    47.03385378
 Q    320 205 203     1.620984122343   158.13892033     9.48410259
 Q    255 254  53     4.817986396558   120.62299916     9.90388157
 Q    323 255 254     3.106804019150    49.86461101   164.61053532
 Q    324 323 255     1.679306380893    22.64050118    27.50942622
 Q    288 287  58     4.662533050735   107.36020715   117.36419377
 Q    326 288 287     2.809851829133    55.09256084   306.00217016
 Q    327 326 288     1.584329981713    27.73383230   162.77869557
 Q    267 266 268     3.722568628512    87.74333846   186.60517470
 Q    329 267 266     3.006803104489   137.16828127    35.69328625
 Q    330 329 267     1.629224512260    24.40690805   227.18049095
 Q    273 272 196     5.267084058653   119.40600365   166.16714113
 Q    332 273 272     2.980320390382   111.72913173   125.60872581
 Q    333 332 273     1.618669295650    24.23964553    52.65354276
 Q    305 138 137     5.917136590605   127.94101844   139.05864456
 Q    335 305 138     3.020962323391   160.53022884    59.70874054
 Q    336 335 305     1.633711687318    24.11829310   105.36889793
 Q    312 311 253     3.920714960518    84.17025381   125.88368942
 Q    338 312 311     2.987261953983   159.17565180   358.12247909
 Q    339 338 312     1.619220745023    23.60219791   202.88288957
 Q    291 290 108     6.138498367082    90.80943716    94.38285309
 Q    341 291 290     2.857238418341   106.56290152   338.65272236
 Q    341 291 290     1.560140317219   108.28046372   312.75184572
 Q     49  47  11     4.173728728552   123.16549949   247.07642893
 Q    344  49  47     2.760940972345   133.26932716    66.88094234
 Q    345 344  49     1.534988141790    27.03343389   209.01156711
 Q     98  15   1     3.604228439719   143.32433565   223.49935162
 Q    347  98  15     3.055635152658   137.99534659   292.35058681
 Q    348 347  98     1.628018531836    22.67131577   190.62705043
 Q    340 339 338     3.702754288594   101.91036211   143.03626987
 Q    350 340 339     2.915633705071   157.82768575   195.93133086
 Q    350 340 339     1.605600113141   169.34399867    91.54026505
 Q    309 308 212     4.152283499050   166.57121861   142.49047647
 Q    353 309 310     2.983493970681   110.20057415   193.72741156
 Q    353 309 310     1.623185650076    88.00815060   184.64354629
 Q    104  99  98     3.676768028942   110.15544936    29.47393058
 Q    356 104  99     2.830428750149   149.74229914    90.88015490
 Q    356 104  99     1.539402040374   170.84997238   155.24333975
 Q    229 227  71     3.867480468114   112.05232546    21.65106583
 Q    359 229 227     2.931756472574   166.61036664   216.21187284
 Q    360 359 229     1.608599887618    25.97685753   183.09533909
 Q    204 203  59     4.565908403959   147.01895945    40.06057069
 Q    362 204 203     3.019839124210    72.01328686   285.30396052
 Q    362 204 203     1.612923045716    57.37310624   268.10266231
 Q    314 260 181     4.139880624907    82.90755408    69.76831036
 Q    365 314 260     2.958432501913   163.05693023    61.70013038
 Q    366 365 314     1.599137125804    23.56707584   310.09702797
 Q    362 204 203     4.401561209971   157.09953049   119.99013566
 Q    368 362 204     2.932426330844    63.56971582   240.42009222
 Q    368 362 204     1.593432495066    53.53755821   265.95734653
 Q    169 167  94     3.544332372791   106.21058647   158.56734622
 Q    371 169 167     3.214256951460   176.31508961    10.50428808
 Q    372 371 169     1.656288630159    20.03279918    13.00303547
 Q    244 242 201     4.436149708614    81.96757083   286.07955946
 Q    374 244 242     2.888067900234   149.83313598   350.44275643
 Q    375 374 244     1.567561715215    24.70682074   246.78086540
 Q    127 126 125     4.206752788825    94.13609016   262.35493907
 Q    377 127 126     2.723304519108   170.15087522   176.92149255
 Q    377 127 126     1.535918437719   145.19286466   128.06639639
 Q    332 273 272     4.513044253716    94.80866687   333.51159957
 Q    380 332 273     2.958915294540    61.45461739   340.90423207
 Q    380 332 273     1.626262782032    40.27700299   324.59654850
 Q    250 249 248     3.554996279024   116.04391008   123.11951644
 Q    383 250 249     3.122625914767   151.77278641   270.56145963
 Q    384 383 250     1.655533835652    21.86516558   242.05705712
 Q    249 248  92     6.457584355158   145.30147893   242.93251003
 Q    386 249 248     2.864041896732   161.30802060   267.76951224
 Q    387 386 249     1.539518024706    24.34759608   146.25275022
 Q    132 131  56     4.418040677152    98.29312592   201.31701742
 Q    389 132 131     2.850543980582    76.38761175    61.94962441
 Q    389 132 131     1.580267590459   102.79870430    63.15039746
 Q    134  70  68     5.499167988370    64.00203578   315.76154996
 Q    392 134  70     2.806100144150   115.11695212   210.95187526
 Q    392 134  70     1.529160969660    99.34084945   187.38586692
 Q    185 151 149     5.048434402323   154.37015559   176.31350829
 Q    395 185 151     2.839498238012    65.99262774   118.07078414
 Q    395 185 151     1.572111316178    64.74287751    89.53584031
 Q    188 156 155     4.161733014434    88.75367353   172.50805614
 Q    398 188 156     2.894552189442    72.97804690   211.66367407
 Q    398 188 156     1.574040914563    57.60063518   231.21235021
 Q     80  18  17     4.281637370398   101.99713478   287.53046582
 Q    401  80  18     2.957527053314   134.17837579   169.85943212
 Q    401  80  18     1.591638593574   158.22668539   155.82536416
 Q    258 257 204     4.492821399530   129.57077492   281.03184891
 Q    404 258 257     3.074741796250    67.08042396    65.44673721
 Q    405 404 258     1.651214105301    21.69640938    32.85617167
 Q    117 116 103     4.391530004798    82.42888024   294.95964225
 Q    407 117 116     2.980020821554   156.43960469   234.08446809
 Q    407 117 116     1.622305397489   174.57505646   326.98290613
 Q    165 164 117     4.242003752440   128.94153074   208.37644327
 Q    410 165 164     2.957285553534    84.42785268   236.26079580
 Q    410 165 164     1.578458727264    66.64199030   257.08001191
 Q    180 179 150     3.865818068371   151.85197331   195.50037671
 Q    413 180 179     2.610627757389    91.91622623   164.08876886
 Q    414 413 180     1.465969588186    30.04457564    46.80403239
 Q    316 315 314     4.055389267615    81.80236685    98.99979832
 Q    416 316 315     2.986185872474   152.19352122    60.50824747
 Q    416 316 315     1.574154346690   175.60843484    58.25455015
 Q    307 306 305     5.407292091634    86.82794610   162.76318751
 Q    419 307 306     2.924255788519    32.17949132   279.77609105
 Q    419 307 306     1.601814628098    59.34125773   284.71901591
 Q    413 180 179     5.175607658095   132.37673175    61.96357627
 Q    422 413 180     2.884913129640   118.73298064    61.18026352
 Q    422 413 180     1.570179346505   122.14465824    89.46343438
 Q    245 141 140     4.732660553652    75.83760668   113.33063381
 Q    425 245 141     2.891342739996    64.44115817   120.23846435
 Q    426 425 245     1.577553517884    25.17017221    14.77318001
 Q    346 345 344     3.654800694075    89.73740548   127.94782473
 Q    428 346 345     3.066601083537   169.47464251   245.29381682
 Q    428 346 345     1.590404112547   165.50694652   104.43003649
 Q    336 335 305     3.639918644919    99.18666059   288.43144953
 Q    431 336 335     2.613976951977    92.30373985   240.09645240
 Q    431 336 335     1.490489667917    73.84127386   216.96654045
 Q    238 237 236     3.962165851707    87.53434307   235.66581243
 Q    434 238 237     2.548469278432   105.69908700    46.27806832
 Q    435 434 238     1.493959684284    31.60752054   195.48113459
 Q    274 272 196     3.422596100079    80.86738375   208.14613569
 Q    437 274 272     3.116444304504   143.88482826     7.08279013
 Q    437 274 272     1.648616834161   163.28345541     5.00332920
 Q     32   9   7     3.318285911898   120.44286623   266.94838555
 Q    440  32   9     2.979361664106   141.27036721   104.43700610
 Q    440  32   9     1.623075644610   164.10214760    89.21461731
 Q    240 239 109     4.632759104729   116.25020143    91.25098481
 Q    443 240 239     2.906678921927    80.67049030   143.35850749
 Q    444 443 240     1.584893379185    24.95404110   328.20209937
 Q    111 110  67     6.088145088662   109.47993665    94.14010772
 Q    446 111 110     2.918449382893   116.45020131   263.94603896
 Q    446 111 110     1.595224379236   131.47249308   240.90958032
 Q    112 110  67     3.909541496458   108.22961417   345.30365174
 Q    449 112 110     2.909319153011   141.35676609   313.76563578
 Q    449 112 110     1.590291839481   160.30747731   346.17890230
 Q    328 327 326     3.818462757234   100.36507735   238.63980206
 Q    452 328 327     2.997763286731   141.18505499    54.33244500
 Q    452 328 327     1.592984209083   163.89549682    70.91115362
 Q    328 327 326     3.840237825630   117.03825561   142.16598943
 Q    455 328 327     2.754660727497   112.26944858   255.68552303
 Q    456 455 328     1.535918437719    26.51108872   165.79409980
 Q    405 404 258     4.939745559920   100.19074358   176.82845417
 Q    458 405 404     3.130906105916    67.39197127   134.19516904
 Q    458 405 404     1.653807297484    47.10884973   141.72350514
 Q    352 350 351     4.005060441947   116.68922904   149.03497660
 Q    461 352 350     2.944457720885   148.16375082    68.29340707
 Q    462 461 352     1.603151702311    24.67006908   178.77032157
 Q    216 215  75     5.325776645077   140.61208302   216.51877221
 Q    464 216 215     2.823291319850    67.91495959   140.87648121
 Q    465 464 216     1.546692067134    25.54322916   344.84811914
 Q    446 111 110     4.398355337250    78.98903772    47.48528822
 Q    467 446 111     2.751872116344    64.23126718   247.05857382
 Q    467 446 111     1.518498133319    61.33327289   277.71948994
 Q    121 119  67     3.811723297195   117.10655095   178.78559952
 Q    470 121 119     2.839938377690   156.89141750    36.68453825
 Q    471 470 121     1.572679090878    27.93140461   202.74232144
 Q    325 324 323     3.605615291083    98.49935712   107.89645312
 Q    473 325 324     3.013268908702   177.48841660   114.91419994
 Q    473 325 324     1.609154787730   159.91349540   340.13679130
 Q    199 197 114     5.927236801810    88.15963698   219.10815849
 Q    476 199 197     2.911527737731    48.89358473   116.17046773
 Q    476 199 197     1.575741539089    71.48339625   123.99843526
 Q    424 422 413     4.061548598742   112.78462368   156.82178523
 Q    479 424 422     2.999192437797   168.60575986   243.82262537
 Q    479 424 422     1.616351153825   157.22311623   169.02139658
 Q    152 129 128     4.268062671001    84.56552411   351.53934929
 Q    482 152 129     2.774553030912    83.67894272   178.67186201
 Q    482 152 129     1.531844221947    60.76010253   161.97550863
 Q    207 206  58     3.924538539302    93.60424769    76.60855012
 Q    485 207 206     2.907231726840   157.82117213   137.22409571
 Q    486 485 207     1.543687656845    25.25579656   152.10713378
 Q    231 230 141     4.713455825733   108.16206499   182.55551809
 Q    488 231 230     2.818227343181    72.38627522   163.84088526
 Q    489 488 231     1.535918437719    24.96148263   298.29733963
 Q    417 416 316     4.041054627680    91.16491831    12.90928934
 Q    491 417 416     2.940331278789    94.85664574   261.90374629
 Q    492 491 417     1.598243628248    24.26474302   147.29848073
 Q    323 255 254     4.201018882445   150.18554001    81.82959215
 Q    494 323 255     2.917286714958    64.29035324   140.95845711
 Q    495 494 323     1.594664631726    25.00669589    60.10441006
 Q    237 236 144     4.509244528003   158.88561629    24.20652003
 Q    497 237 236     3.213479151823    69.79731682   288.94865972
 Q    498 497 237     1.708191177271    21.32486844   332.77635465
 Q    307 306 305     4.291010082832   121.43875499   207.03213197
 Q    500 307 306     2.928343909321   161.23098289   266.52228636
 Q    501 500 307     1.578911137342    24.68733389   335.41391296
 Q    502 501 500     3.746331421215   105.07131898   183.54539224
 Q    503 502 501     2.978702360794   146.53634472    68.79980529
 Q    503 502 501     1.635350260516   164.13959842   114.96967924
 Q    130 129 128     3.573981239754    86.65152911   233.34054157
 Q    506 130 129     3.112832696187   132.70446513    20.22912835
 Q    507 506 130     1.644278932065    20.30750750   142.51040759
 Q    478 476 199     4.372174539304   106.84934041   249.06832120
 Q    509 478 476     2.899913902463   140.84825965   184.36752380
 Q    510 509 478     1.573927474260    24.86935066   269.89024474
 Q    116 103 101     4.757045398049    83.47155297   288.10256881
 Q    512 116 103     2.988755868897    75.77556078    22.62806012
 Q    513 512 116     1.631524363152    23.69181608   310.46094898
 Q    313 312 311     4.176636773841   127.21531212   201.62274916
 Q    515 313 312     2.925659817181   162.26130418    70.83339068
 Q    515 313 312     1.581284166692   160.86964443   347.46534396
 Q    399 398 188     5.725028166681   119.79019615   261.67568677
 Q    518 399 398     2.836478297527    49.08403365   338.22154015
 Q    518 399 398     1.555096499907    58.39843084     7.72919564
 Q    249 248  92     6.155810074101    94.60512951   358.50545661
 Q    521 249 248     2.831185650484    81.45453054   298.47577620
 Q    521 249 248     1.555326119177   105.17013242   286.89650580
 Q    495 494 323     3.913056594526   163.90699632   328.79569200
 Q    524 495 494     2.810614270852    77.91291822   211.65682783
 Q    524 495 494     1.560826847644    61.72033843   235.11351703
 Q    264 263  87     3.813549743656   117.44046520   189.95175789
 Q    527 264 263     2.848476166512    64.29468097   247.88594980
 Q    527 264 263     1.591638593574    62.44454352   217.74584033
 Q    198 197 114     5.245717729838   153.04700718   174.44122737
 Q    530 198 197     2.732533534714   131.46707183   196.21486420
 Q    530 198 197     1.504559076783   142.78589478   230.91125913
 Q    318 317 149     5.381374674339   155.92249055   119.96304456
 Q    533 318 317     3.115871312845    53.63871743    42.31708203
 Q    533 318 317     1.626592129479    40.60022133    62.96231632
 Q    167  94  92     4.259603673277   117.73908070   268.53069149
 Q    536 167  94     2.766626180667    75.74858171    69.62072525
 Q    536 167  94     1.549344958270    60.05860268    45.17075695
 Q    445 444 443     4.254906288857   103.87046837   204.59366433
 Q    539 445 444     2.963738895239   154.39160856   213.80114220
 Q    540 539 445     1.587032465522    22.04870904   213.28301394
 Q    160 159 158     3.821734590786   130.08239106   234.78258782
 Q    542 160 159     3.021730587539   117.97600512   184.55702028
 Q    543 542 160     1.602371877942    22.73841774   155.93990491
 Q    494 323 255     5.032387174726   110.50339131    59.98065969
 Q    545 494 323     2.940027635345   102.67519833    44.94027570
 Q    545 494 323     1.581284166692   124.83577095    52.71783719
 Q    312 311 253     4.060097598076   121.59568665   324.89076922
 Q    548 312 311     3.091940772393    67.40064791   132.18306924
 Q    548 312 311     1.678455560633    60.65498073   107.14540663
 Q    127 126 125     3.709017816740   129.09013782   195.52963893
 Q    551 127 126     2.799538542498   143.47800838    75.41386460
 Q    551 127 126     1.547846056750   169.22574609    59.06369327
 Q    478 476 199     4.104318111863   137.25521549   161.73968800
 Q    554 478 476     3.045098852034   152.93678215    92.23537770
 Q    554 478 476     1.643409977621   174.15674985    61.80071996
 Q    110  67  65     4.027910361157   105.50741600    73.02553910
 Q    557 110  67     2.873440283987    79.70188522   270.75239655
 Q    557 110  67     1.547846056750    77.50919754   246.24861471
 Q    447 446 111     4.468912645868   149.73715140   262.40128056
 Q    560 447 446     3.015105274650    71.96126554   160.05293710
 Q    561 560 447     1.620873967464    23.07889934   117.70124977
 Q    287  58  56     3.902959310386   168.67169523   201.51491348
 Q    563 287 289     2.977563220313    88.44166017   200.38325429
 Q    564 563 287     1.630867593841    24.96178419   274.25155738
 Q     86  22  20     3.782521826308    91.79804042   167.55403347
 Q    566  86  22     2.898620603924    99.61470016   319.59854348
 Q    567 566  86     1.599695308349    25.04284998   186.22231326
 Q    139 138 137     3.902593307871   112.46730521   137.87314120
 Q    569 139 138     2.923889409292   131.82417715   243.99165204
 Q    569 139 138     1.605933698126   141.30133475   210.56262787
 Q    267 266 268     4.232395959368   161.40797810   174.94564886
 Q    572 267 266     2.919366951550    88.45150476   324.07909212
 Q    572 267 266     1.595112445448    62.77443893   327.03606666
 Q    105 104  99     3.773258339316   144.16494236   134.91779158
 Q    575 105 104     2.764237233590    86.07356427   162.86428342
 Q    575 105 104     1.512843504649    70.93254260   185.75915106
 Q    458 405 404     4.254612530131   115.13837716   341.24728003
 Q    578 458 405     3.037936804371    66.00966217   235.22359323
 Q    578 458 405     1.668318900222    62.12556105   207.34865743
 Q     94  92  82     3.567981099134   152.40873210   263.69966654
 Q    581  94  92     2.800495071987    96.14870520   231.26971104
 Q    581  94  92     1.531261306205    77.27509519   215.50985876
 Q    171 170 154     3.818415996443    83.27628875   281.19149653
 Q    584 171 170     2.816326004437   108.99364342    97.88162056
 Q    585 584 171     1.555900019096    26.33637263   199.86428785
 Q    293 132 131     4.250665803360   126.39271364   212.96464903
 Q    587 293 132     2.950999622261   155.82744074   119.82922052
 Q    587 293 132     1.587594903951   161.82066694    53.03642674
 Q    243 242 201     4.226612351314   109.41265579   284.70694195
 Q    590 243 242     2.816833153589   158.76213377    90.90726029
 Q    591 590 243     1.541372587071    25.83570118   135.82853027
 Q    335 305 138     3.789124737265    75.90494727    87.20470943
 Q    593 335 305     2.956983651072   155.57297012   294.86116452
 Q    593 335 305     1.563455754893   161.16571889   358.07409842
 Q    432 431 336     4.264505236516   151.45055007   136.86060700
 Q    596 432 431     2.670671797006    72.04984213    73.42973843
 Q    597 596 432     1.497063895398    29.19203439   311.34670431
 Q    220 219 218     3.821594426800   102.10582576   226.84666170
 Q    599 220 219     2.790403165031   137.07480665    31.33163905
 Q    600 599 220     1.535918437719    27.68044598   176.12498286
 Q     77  19  17     4.264714579512   108.54105749   189.61864859
 Q    602  77  19     2.865413116625   147.99946110   217.09913454
 Q    603 602  77     1.568586525947    25.58664093   104.70457211
 Q    184 182  41     3.868772951835   118.78022718    24.24683353
 Q    605 184 182     2.957164796248   141.95513185   103.19752174
 Q    606 605 184     1.580832435739    25.04371020   165.54352436

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

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

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

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

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

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

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

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



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


Reading SHARK input file final017.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    607
Number of basis functions                   ...   2932
Number of shells                            ...   1172
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2605
   # of shells in Aux-J                     ...    915
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.5 sec) Dimension = 1172
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 950
Organizing shell pair data                  ... done (  2.9 sec)
Shell pair information
Total number of shell pairs                 ...    687378
Shell pairs after pre-screening             ...    266823
Total number of primitive shell pairs       ...    967072
Primitive shell pairs kept                  ...    316465
          la=0 lb=0:  70297 shell pairs
          la=1 lb=0:  76799 shell pairs
          la=1 lb=1:  21027 shell pairs
          la=2 lb=0:  39701 shell pairs
          la=2 lb=1:  22682 shell pairs
          la=2 lb=2:   5943 shell pairs
          la=3 lb=0:  15627 shell pairs
          la=3 lb=1:   9115 shell pairs
          la=3 lb=2:   4649 shell pairs
          la=3 lb=3:    983 shell pairs

Calculating one electron integrals          ... done (  1.5 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5760.576600588834 Eh

SHARK setup successfully completed in   9.2 seconds

Maximum memory used throughout the entire GTOINT-calculation: 378.3 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       .... 2605
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final017.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  360
 Basis Dimension        Dim             .... 2710
 Nuclear Repulsion      ENuc            ....   5760.5766005888 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                        ... 1.877e-06
Time for diagonalization                   ...    1.164 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.372 sec
Total time needed                          ...    2.584 sec

Time for model grid setup =    2.079 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 (   3.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.8 sec)
  promolecular density results
     # of electrons  =    359.966175920
     EX              =   -312.278700039
     EC              =    -12.290720888
     EX+EC           =   -324.569420928
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.3 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.5 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

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

Total number of grid points                  ...   463615
Total number of batches                      ...     7434
Average number of points per batch           ...       62
Average number of grid points per atom       ...      764
Time for grid setup =    7.180 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                  ...    58937
Total number of batches                      ...     1164
Average number of points per batch           ...       50
Average number of grid points per atom       ...       97
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                  ...   128349
Total number of batches                      ...     2186
Average number of points per batch           ...       58
Average number of grid points per atom       ...      211
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                  ...   274222
Total number of batches                      ...     4467
Average number of points per batch           ...       61
Average number of grid points per atom       ...      452
UseSFitting                                  ... on

Time for X-Grid setup             =   13.920 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.213 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2836.0651514885   0.000000000000 1.37790352  0.00149275  0.3908100 0.7000
  1  -2837.6958206747  -1.630669186223 1.08920799  0.00111352  0.1516751 0.7000
                               ***Turning on DIIS***
  2  -2838.2108781505  -0.515057475771 0.75400325  0.00086023  0.0336082 0.0000
  3  -2839.1453020410  -0.934423890570 0.95700172  0.00097204  0.0886256 0.0000
  4  -2839.3206505394  -0.175348498416 0.27598470  0.00026165  0.0159645 0.0000
  5  -2839.3265864574  -0.005935917949 0.09310221  0.00007899  0.0052515 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  -2839.32697803  -0.0003915747  0.000191  0.000191  0.021613  0.000022
               *** Restarting incremental Fock matrix formation ***
  7  -2839.32704857  -0.0000705366  0.000104  0.000216  0.023483  0.000051
  8  -2839.32705073  -0.0000021634  0.000117  0.000064  0.009448  0.000013
  9  -2839.32705787  -0.0000071377  0.000017  0.000038  0.012037  0.000014
 10  -2839.32705800  -0.0000001279  0.000015  0.000014  0.002707  0.000003
 11  -2839.32705809  -0.0000000912  0.000003  0.000009  0.004091  0.000005
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -63.456990452 Eh
New exchange energy                            =    -63.456831721 Eh
Exchange energy change after final integration =      0.000158731 Eh
Total energy after final integration           =  -2839.326899392 Eh
Final COS-X integration done in                =    96.759 sec

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

Total Energy       :        -2839.32689939 Eh          -77262.01286 eV

Components:
Nuclear Repulsion  :         5760.57660059 Eh          156753.25848 eV
Electronic Energy  :        -8599.90349998 Eh         -234015.27134 eV
One Electron Energy:       -15501.51433936 Eh         -421817.64997 eV
Two Electron Energy:         6901.61083938 Eh          187802.37863 eV
Max COSX asymmetry :            0.00000872 Eh               0.00024 eV

Virial components:
Potential Energy   :        -5502.60415157 Eh         -149733.47127 eV
Kinetic Energy     :         2663.27725218 Eh           72471.45841 eV
Virial Ratio       :            2.06610264


DFT components:
N(Alpha)           :      179.999831332014 electrons
N(Beta)            :      179.999831332014 electrons
N(Total)           :      359.999662664029 electrons
E(X)               :     -252.768969591490 Eh       
E(C)               :      -14.586916634714 Eh       
E(XC)              :     -267.355886226204 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -3.4177e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    6.4393e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0046e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.8112e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.6166e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final017.orca.gbw) ****
             **** DENSITY final017.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final017.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final017.orca.gbw) ****
             **** DENSITY final017.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.184874      -522.0470 
   1   2.0000     -19.170809      -521.6642 
   2   2.0000     -19.169174      -521.6197 
   3   2.0000     -19.166538      -521.5480 
   4   2.0000     -19.162515      -521.4386 
   5   2.0000     -19.162235      -521.4309 
   6   2.0000     -19.156416      -521.2726 
   7   2.0000     -19.150654      -521.1158 
   8   2.0000     -19.148772      -521.0646 
   9   2.0000     -19.147567      -521.0318 
  10   2.0000     -19.147100      -521.0191 
  11   2.0000     -19.145410      -520.9731 
  12   2.0000     -19.145079      -520.9641 
  13   2.0000     -19.143763      -520.9283 
  14   2.0000     -19.139453      -520.8110 
  15   2.0000     -19.138786      -520.7928 
  16   2.0000     -19.138530      -520.7859 
  17   2.0000     -19.137002      -520.7443 
  18   2.0000     -19.132907      -520.6329 
  19   2.0000     -19.132152      -520.6123 
  20   2.0000     -19.129739      -520.5467 
  21   2.0000     -19.127394      -520.4828 
  22   2.0000     -19.126368      -520.4549 
  23   2.0000     -19.126141      -520.4488 
  24   2.0000     -19.122762      -520.3568 
  25   2.0000     -19.120830      -520.3042 
  26   2.0000     -19.117371      -520.2101 
  27   2.0000     -19.116214      -520.1786 
  28   2.0000     -19.112073      -520.0660 
  29   2.0000     -19.103860      -519.8425 
  30   2.0000     -19.101853      -519.7879 
  31   2.0000     -19.099962      -519.7364 
  32   2.0000     -19.098804      -519.7049 
  33   2.0000     -10.227318      -278.2995 
  34   2.0000     -10.226709      -278.2829 
  35   2.0000     -10.179390      -276.9953 
  36   2.0000     -10.173689      -276.8401 
  37   2.0000      -1.067814       -29.0567 
  38   2.0000      -1.060655       -28.8619 
  39   2.0000      -1.050465       -28.5846 
  40   2.0000      -1.048161       -28.5219 
  41   2.0000      -1.040383       -28.3103 
  42   2.0000      -1.040215       -28.3057 
  43   2.0000      -1.038203       -28.2510 
  44   2.0000      -1.035448       -28.1760 
  45   2.0000      -1.032282       -28.0898 
  46   2.0000      -1.031987       -28.0818 
  47   2.0000      -1.030039       -28.0288 
  48   2.0000      -1.029642       -28.0180 
  49   2.0000      -1.029204       -28.0061 
  50   2.0000      -1.027414       -27.9574 
  51   2.0000      -1.025667       -27.9098 
  52   2.0000      -1.022693       -27.8289 
  53   2.0000      -1.020509       -27.7695 
  54   2.0000      -1.017198       -27.6794 
  55   2.0000      -1.016808       -27.6688 
  56   2.0000      -1.009453       -27.4686 
  57   2.0000      -1.007438       -27.4138 
  58   2.0000      -1.004408       -27.3313 
  59   2.0000      -1.001479       -27.2516 
  60   2.0000      -1.001098       -27.2413 
  61   2.0000      -0.996856       -27.1258 
  62   2.0000      -0.995510       -27.0892 
  63   2.0000      -0.995411       -27.0865 
  64   2.0000      -0.989741       -26.9322 
  65   2.0000      -0.989446       -26.9242 
  66   2.0000      -0.978652       -26.6305 
  67   2.0000      -0.977282       -26.5932 
  68   2.0000      -0.976210       -26.5640 
  69   2.0000      -0.972891       -26.4737 
  70   2.0000      -0.821546       -22.3554 
  71   2.0000      -0.731224       -19.8976 
  72   2.0000      -0.659370       -17.9424 
  73   2.0000      -0.591807       -16.1039 
  74   2.0000      -0.579376       -15.7656 
  75   2.0000      -0.570365       -15.5204 
  76   2.0000      -0.565050       -15.3758 
  77   2.0000      -0.562821       -15.3151 
  78   2.0000      -0.561077       -15.2677 
  79   2.0000      -0.558587       -15.1999 
  80   2.0000      -0.557584       -15.1726 
  81   2.0000      -0.555741       -15.1225 
  82   2.0000      -0.547219       -14.8906 
  83   2.0000      -0.546441       -14.8694 
  84   2.0000      -0.544002       -14.8030 
  85   2.0000      -0.541736       -14.7414 
  86   2.0000      -0.539096       -14.6696 
  87   2.0000      -0.537630       -14.6297 
  88   2.0000      -0.536690       -14.6041 
  89   2.0000      -0.534491       -14.5442 
  90   2.0000      -0.534453       -14.5432 
  91   2.0000      -0.533140       -14.5075 
  92   2.0000      -0.531636       -14.4665 
  93   2.0000      -0.530507       -14.4358 
  94   2.0000      -0.529770       -14.4158 
  95   2.0000      -0.525908       -14.3107 
  96   2.0000      -0.525452       -14.2983 
  97   2.0000      -0.520721       -14.1695 
  98   2.0000      -0.517007       -14.0685 
  99   2.0000      -0.516612       -14.0577 
 100   2.0000      -0.509417       -13.8620 
 101   2.0000      -0.507714       -13.8156 
 102   2.0000      -0.506748       -13.7893 
 103   2.0000      -0.504449       -13.7268 
 104   2.0000      -0.504208       -13.7202 
 105   2.0000      -0.502033       -13.6610 
 106   2.0000      -0.489387       -13.3169 
 107   2.0000      -0.487335       -13.2611 
 108   2.0000      -0.466480       -12.6936 
 109   2.0000      -0.463566       -12.6143 
 110   2.0000      -0.459741       -12.5102 
 111   2.0000      -0.447524       -12.1777 
 112   2.0000      -0.446861       -12.1597 
 113   2.0000      -0.440207       -11.9786 
 114   2.0000      -0.435227       -11.8431 
 115   2.0000      -0.430517       -11.7150 
 116   2.0000      -0.429705       -11.6929 
 117   2.0000      -0.427563       -11.6346 
 118   2.0000      -0.423191       -11.5156 
 119   2.0000      -0.423002       -11.5105 
 120   2.0000      -0.420673       -11.4471 
 121   2.0000      -0.418835       -11.3971 
 122   2.0000      -0.417248       -11.3539 
 123   2.0000      -0.417129       -11.3507 
 124   2.0000      -0.415477       -11.3057 
 125   2.0000      -0.413817       -11.2605 
 126   2.0000      -0.410352       -11.1663 
 127   2.0000      -0.407668       -11.0932 
 128   2.0000      -0.398676       -10.8485 
 129   2.0000      -0.397965       -10.8292 
 130   2.0000      -0.393767       -10.7149 
 131   2.0000      -0.392944       -10.6925 
 132   2.0000      -0.391133       -10.6433 
 133   2.0000      -0.387959       -10.5569 
 134   2.0000      -0.387402       -10.5418 
 135   2.0000      -0.386206       -10.5092 
 136   2.0000      -0.384457       -10.4616 
 137   2.0000      -0.382020       -10.3953 
 138   2.0000      -0.379279       -10.3207 
 139   2.0000      -0.375870       -10.2280 
 140   2.0000      -0.375287       -10.2121 
 141   2.0000      -0.374863       -10.2005 
 142   2.0000      -0.369094       -10.0435 
 143   2.0000      -0.365742        -9.9524 
 144   2.0000      -0.364696        -9.9239 
 145   2.0000      -0.362760        -9.8712 
 146   2.0000      -0.354007        -9.6330 
 147   2.0000      -0.352692        -9.5972 
 148   2.0000      -0.352002        -9.5785 
 149   2.0000      -0.350312        -9.5325 
 150   2.0000      -0.350069        -9.5259 
 151   2.0000      -0.348632        -9.4868 
 152   2.0000      -0.347005        -9.4425 
 153   2.0000      -0.344775        -9.3818 
 154   2.0000      -0.341345        -9.2885 
 155   2.0000      -0.338117        -9.2006 
 156   2.0000      -0.337497        -9.1837 
 157   2.0000      -0.336339        -9.1522 
 158   2.0000      -0.332982        -9.0609 
 159   2.0000      -0.330895        -9.0041 
 160   2.0000      -0.327609        -8.9147 
 161   2.0000      -0.327015        -8.8985 
 162   2.0000      -0.325466        -8.8564 
 163   2.0000      -0.324488        -8.8298 
 164   2.0000      -0.323744        -8.8095 
 165   2.0000      -0.323043        -8.7904 
 166   2.0000      -0.320612        -8.7243 
 167   2.0000      -0.314235        -8.5508 
 168   2.0000      -0.313840        -8.5400 
 169   2.0000      -0.312229        -8.4962 
 170   2.0000      -0.311773        -8.4838 
 171   2.0000      -0.310837        -8.4583 
 172   2.0000      -0.307070        -8.3558 
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 1509   0.0000       3.336668        90.7954 
 1510   0.0000       3.341753        90.9337 
 1511   0.0000       3.345578        91.0378 
 1512   0.0000       3.348126        91.1071 
 1513   0.0000       3.351192        91.1906 
 1514   0.0000       3.357942        91.3743 
 1515   0.0000       3.359216        91.4089 
 1516   0.0000       3.362742        91.5049 
 1517   0.0000       3.363863        91.5354 
 1518   0.0000       3.367739        91.6408 
 1519   0.0000       3.368874        91.6717 
 1520   0.0000       3.374758        91.8318 
 1521   0.0000       3.377110        91.8958 
 1522   0.0000       3.379641        91.9647 
 1523   0.0000       3.383604        92.0726 
 1524   0.0000       3.388098        92.1948 
 1525   0.0000       3.389476        92.2323 
 1526   0.0000       3.392013        92.3014 
 1527   0.0000       3.398205        92.4699 
 1528   0.0000       3.398754        92.4848 
 1529   0.0000       3.401730        92.5658 
 1530   0.0000       3.403954        92.6263 
 1531   0.0000       3.404148        92.6316 
 1532   0.0000       3.407696        92.7281 
 1533   0.0000       3.412345        92.8546 
 1534   0.0000       3.413980        92.8991 
 1535   0.0000       3.415336        92.9360 
 1536   0.0000       3.417964        93.0075 
 1537   0.0000       3.423216        93.1504 
 1538   0.0000       3.424987        93.1986 
 1539   0.0000       3.427211        93.2592 
 1540   0.0000       3.428860        93.3040 
 1541   0.0000       3.431752        93.3827 
 1542   0.0000       3.434785        93.4653 
 1543   0.0000       3.439991        93.6069 
 1544   0.0000       3.440943        93.6328 
 1545   0.0000       3.443689        93.7075 
 1546   0.0000       3.447099        93.8003 
 1547   0.0000       3.449390        93.8627 
 1548   0.0000       3.451511        93.9204 
 1549   0.0000       3.453311        93.9694 
 1550   0.0000       3.457602        94.0861 
 1551   0.0000       3.460597        94.1676 
 1552   0.0000       3.463126        94.2364 
 1553   0.0000       3.463726        94.2528 
 1554   0.0000       3.466629        94.3318 
 1555   0.0000       3.468749        94.3895 
 1556   0.0000       3.471513        94.4647 
 1557   0.0000       3.473433        94.5169 
 1558   0.0000       3.478956        94.6672 
 1559   0.0000       3.480470        94.7084 
 1560   0.0000       3.484606        94.8209 
 1561   0.0000       3.489508        94.9543 
 1562   0.0000       3.491688        95.0137 
 1563   0.0000       3.492487        95.0354 
 1564   0.0000       3.499255        95.2196 
 1565   0.0000       3.502608        95.3108 
 1566   0.0000       3.508195        95.4628 
 1567   0.0000       3.511293        95.5471 
 1568   0.0000       3.512634        95.5836 
 1569   0.0000       3.518580        95.7454 
 1570   0.0000       3.521538        95.8259 
 1571   0.0000       3.525001        95.9202 
 1572   0.0000       3.527994        96.0016 
 1573   0.0000       3.531682        96.1020 
 1574   0.0000       3.533906        96.1625 
 1575   0.0000       3.536131        96.2230 
 1576   0.0000       3.538757        96.2945 
 1577   0.0000       3.541554        96.3706 
 1578   0.0000       3.552365        96.6648 
 1579   0.0000       3.557645        96.8084 
 1580   0.0000       3.559261        96.8524 
 1581   0.0000       3.560490        96.8858 
 1582   0.0000       3.563350        96.9637 
 1583   0.0000       3.568711        97.1096 
 1584   0.0000       3.569654        97.1352 
 1585   0.0000       3.574428        97.2651 
 1586   0.0000       3.577293        97.3431 
 1587   0.0000       3.578657        97.3802 
 1588   0.0000       3.581735        97.4640 
 1589   0.0000       3.584752        97.5461 
 1590   0.0000       3.587176        97.6120 
 1591   0.0000       3.588911        97.6592 
 1592   0.0000       3.591372        97.7262 
 1593   0.0000       3.592748        97.7636 
 1594   0.0000       3.595982        97.8517 
 1595   0.0000       3.598484        97.9197 
 1596   0.0000       3.602551        98.0304 
 1597   0.0000       3.605035        98.0980 
 1598   0.0000       3.606504        98.1380 
 1599   0.0000       3.608690        98.1975 
 1600   0.0000       3.610646        98.2507 
 1601   0.0000       3.612813        98.3096 
 1602   0.0000       3.614617        98.3587 
 1603   0.0000       3.620354        98.5148 
 1604   0.0000       3.622228        98.5658 
 1605   0.0000       3.622882        98.5836 
 1606   0.0000       3.625417        98.6526 
 1607   0.0000       3.628016        98.7233 
 1608   0.0000       3.633293        98.8669 
 1609   0.0000       3.635800        98.9351 
 1610   0.0000       3.638547        99.0099 
 1611   0.0000       3.641217        99.0826 
 1612   0.0000       3.641972        99.1031 
 1613   0.0000       3.644228        99.1645 
 1614   0.0000       3.649286        99.3021 
 1615   0.0000       3.653297        99.4113 
 1616   0.0000       3.656014        99.4852 
 1617   0.0000       3.657346        99.5215 
 1618   0.0000       3.658379        99.5496 
 1619   0.0000       3.662015        99.6485 
 1620   0.0000       3.665260        99.7368 
 1621   0.0000       3.668917        99.8363 
 1622   0.0000       3.670898        99.8902 
 1623   0.0000       3.672872        99.9439 
 1624   0.0000       3.674890        99.9989 
 1625   0.0000       3.678319       100.0922 
 1626   0.0000       3.682862       100.2158 
 1627   0.0000       3.684282       100.2544 
 1628   0.0000       3.688014       100.3560 
 1629   0.0000       3.688503       100.3693 
 1630   0.0000       3.693710       100.5110 
 1631   0.0000       3.696213       100.5791 
 1632   0.0000       3.701206       100.7149 
 1633   0.0000       3.703087       100.7661 
 1634   0.0000       3.704226       100.7971 
 1635   0.0000       3.707230       100.8788 
 1636   0.0000       3.708624       100.9168 
 1637   0.0000       3.710653       100.9720 
 1638   0.0000       3.711475       100.9944 
 1639   0.0000       3.713802       101.0577 
 1640   0.0000       3.716916       101.1424 
 1641   0.0000       3.722091       101.2833 
 1642   0.0000       3.723129       101.3115 
 1643   0.0000       3.724528       101.3496 
 1644   0.0000       3.728376       101.4543 
 1645   0.0000       3.731281       101.5333 
 1646   0.0000       3.733407       101.5912 
 1647   0.0000       3.734406       101.6183 
 1648   0.0000       3.738432       101.7279 
 1649   0.0000       3.740662       101.7886 
 1650   0.0000       3.743430       101.8639 
 1651   0.0000       3.744624       101.8964 
 1652   0.0000       3.747762       101.9818 
 1653   0.0000       3.751211       102.0756 
 1654   0.0000       3.755501       102.1924 
 1655   0.0000       3.759976       102.3141 
 1656   0.0000       3.762773       102.3903 
 1657   0.0000       3.764992       102.4506 
 1658   0.0000       3.769733       102.5797 
 1659   0.0000       3.770993       102.6139 
 1660   0.0000       3.774189       102.7009 
 1661   0.0000       3.776969       102.7765 
 1662   0.0000       3.780263       102.8662 
 1663   0.0000       3.783253       102.9476 
 1664   0.0000       3.784005       102.9680 
 1665   0.0000       3.787258       103.0565 
 1666   0.0000       3.788381       103.0871 
 1667   0.0000       3.791488       103.1716 
 1668   0.0000       3.792703       103.2047 
 1669   0.0000       3.794535       103.2545 
 1670   0.0000       3.799224       103.3822 
 1671   0.0000       3.801574       103.4461 
 1672   0.0000       3.804848       103.5352 
 1673   0.0000       3.807956       103.6198 
 1674   0.0000       3.811581       103.7184 
 1675   0.0000       3.815583       103.8273 
 1676   0.0000       3.818151       103.8972 
 1677   0.0000       3.820400       103.9584 
 1678   0.0000       3.822867       104.0255 
 1679   0.0000       3.823828       104.0516 
 1680   0.0000       3.827004       104.1381 
 1681   0.0000       3.831118       104.2500 
 1682   0.0000       3.833706       104.3204 
 1683   0.0000       3.837319       104.4188 
 1684   0.0000       3.838029       104.4381 
 1685   0.0000       3.840831       104.5143 
 1686   0.0000       3.842930       104.5715 
 1687   0.0000       3.843634       104.5906 
 1688   0.0000       3.845216       104.6336 
 1689   0.0000       3.847111       104.6852 
 1690   0.0000       3.849954       104.7626 
 1691   0.0000       3.854290       104.8805 
 1692   0.0000       3.857641       104.9718 
 1693   0.0000       3.860477       105.0489 
 1694   0.0000       3.861157       105.0674 
 1695   0.0000       3.865639       105.1894 
 1696   0.0000       3.869073       105.2828 
 1697   0.0000       3.870822       105.3304 
 1698   0.0000       3.873326       105.3986 
 1699   0.0000       3.879288       105.5608 
 1700   0.0000       3.881574       105.6230 
 1701   0.0000       3.882572       105.6501 
 1702   0.0000       3.884358       105.6988 
 1703   0.0000       3.885214       105.7221 
 1704   0.0000       3.889570       105.8406 
 1705   0.0000       3.891917       105.9045 
 1706   0.0000       3.894992       105.9881 
 1707   0.0000       3.896945       106.0413 
 1708   0.0000       3.900581       106.1402 
 1709   0.0000       3.902799       106.2006 
 1710   0.0000       3.905456       106.2729 
 1711   0.0000       3.906582       106.3035 
 1712   0.0000       3.908571       106.3576 
 1713   0.0000       3.909096       106.3719 
 1714   0.0000       3.913361       106.4880 
 1715   0.0000       3.913839       106.5010 
 1716   0.0000       3.916946       106.5855 
 1717   0.0000       3.919939       106.6670 
 1718   0.0000       3.921061       106.6975 
 1719   0.0000       3.922462       106.7356 
 1720   0.0000       3.924630       106.7946 
 1721   0.0000       3.927054       106.8606 
 1722   0.0000       3.930815       106.9629 
 1723   0.0000       3.932651       107.0129 
 1724   0.0000       3.936281       107.1116 
 1725   0.0000       3.937261       107.1383 
 1726   0.0000       3.940207       107.2185 
 1727   0.0000       3.941828       107.2626 
 1728   0.0000       3.944746       107.3420 
 1729   0.0000       3.948045       107.4318 
 1730   0.0000       3.949117       107.4609 
 1731   0.0000       3.951365       107.5221 
 1732   0.0000       3.951911       107.5370 
 1733   0.0000       3.954596       107.6100 
 1734   0.0000       3.958231       107.7089 
 1735   0.0000       3.960253       107.7640 
 1736   0.0000       3.961556       107.7994 
 1737   0.0000       3.964099       107.8686 
 1738   0.0000       3.965009       107.8934 
 1739   0.0000       3.966304       107.9286 
 1740   0.0000       3.968917       107.9997 
 1741   0.0000       3.971698       108.0754 
 1742   0.0000       3.972504       108.0973 
 1743   0.0000       3.973672       108.1291 
 1744   0.0000       3.975451       108.1775 
 1745   0.0000       3.977428       108.2313 
 1746   0.0000       3.980283       108.3090 
 1747   0.0000       3.982570       108.3713 
 1748   0.0000       3.985072       108.4393 
 1749   0.0000       3.986136       108.4683 
 1750   0.0000       3.986717       108.4841 
 1751   0.0000       3.989922       108.5713 
 1752   0.0000       3.992375       108.6381 
 1753   0.0000       3.994027       108.6830 
 1754   0.0000       3.997261       108.7710 
 1755   0.0000       3.999188       108.8234 
 1756   0.0000       4.002079       108.9021 
 1757   0.0000       4.003458       108.9396 
 1758   0.0000       4.006569       109.0243 
 1759   0.0000       4.010751       109.1381 
 1760   0.0000       4.013602       109.2157 
 1761   0.0000       4.014716       109.2460 
 1762   0.0000       4.015515       109.2677 
 1763   0.0000       4.016019       109.2814 
 1764   0.0000       4.017625       109.3251 
 1765   0.0000       4.019054       109.3640 
 1766   0.0000       4.021771       109.4380 
 1767   0.0000       4.024868       109.5222 
 1768   0.0000       4.026345       109.5624 
 1769   0.0000       4.028716       109.6269 
 1770   0.0000       4.030385       109.6723 
 1771   0.0000       4.033688       109.7622 
 1772   0.0000       4.036023       109.8258 
 1773   0.0000       4.037193       109.8576 
 1774   0.0000       4.039550       109.9217 
 1775   0.0000       4.041068       109.9630 
 1776   0.0000       4.043720       110.0352 
 1777   0.0000       4.044688       110.0616 
 1778   0.0000       4.046056       110.0988 
 1779   0.0000       4.048929       110.1770 
 1780   0.0000       4.050313       110.2146 
 1781   0.0000       4.052735       110.2805 
 1782   0.0000       4.053623       110.3047 
 1783   0.0000       4.054000       110.3149 
 1784   0.0000       4.055817       110.3644 
 1785   0.0000       4.059349       110.4605 
 1786   0.0000       4.060985       110.5050 
 1787   0.0000       4.064196       110.5924 
 1788   0.0000       4.065486       110.6275 
 1789   0.0000       4.069552       110.7381 
 1790   0.0000       4.070520       110.7645 
 1791   0.0000       4.071697       110.7965 
 1792   0.0000       4.072881       110.8287 
 1793   0.0000       4.074714       110.8786 
 1794   0.0000       4.076081       110.9158 
 1795   0.0000       4.079015       110.9956 
 1796   0.0000       4.081020       111.0502 
 1797   0.0000       4.083100       111.1068 
 1798   0.0000       4.083522       111.1183 
 1799   0.0000       4.084842       111.1542 
 1800   0.0000       4.087750       111.2333 
 1801   0.0000       4.088812       111.2622 
 1802   0.0000       4.091393       111.3325 
 1803   0.0000       4.094143       111.4073 
 1804   0.0000       4.096206       111.4634 
 1805   0.0000       4.097324       111.4939 
 1806   0.0000       4.098224       111.5183 
 1807   0.0000       4.101633       111.6111 
 1808   0.0000       4.102185       111.6261 
 1809   0.0000       4.103881       111.6723 
 1810   0.0000       4.105737       111.7228 
 1811   0.0000       4.108694       111.8033 
 1812   0.0000       4.110380       111.8491 
 1813   0.0000       4.112838       111.9160 
 1814   0.0000       4.115304       111.9831 
 1815   0.0000       4.119500       112.0973 
 1816   0.0000       4.120998       112.1381 
 1817   0.0000       4.121776       112.1592 
 1818   0.0000       4.127531       112.3158 
 1819   0.0000       4.128793       112.3502 
 1820   0.0000       4.131304       112.4185 
 1821   0.0000       4.132489       112.4507 
 1822   0.0000       4.133908       112.4893 
 1823   0.0000       4.137817       112.5957 
 1824   0.0000       4.138500       112.6143 
 1825   0.0000       4.140131       112.6587 
 1826   0.0000       4.140642       112.6726 
 1827   0.0000       4.142517       112.7236 
 1828   0.0000       4.145598       112.8074 
 1829   0.0000       4.151656       112.9723 
 1830   0.0000       4.153765       113.0297 
 1831   0.0000       4.157728       113.1375 
 1832   0.0000       4.158982       113.1717 
 1833   0.0000       4.160368       113.2094 
 1834   0.0000       4.164245       113.3149 
 1835   0.0000       4.165662       113.3534 
 1836   0.0000       4.167632       113.4070 
 1837   0.0000       4.170669       113.4897 
 1838   0.0000       4.171943       113.5243 
 1839   0.0000       4.176355       113.6444 
 1840   0.0000       4.181022       113.7714 
 1841   0.0000       4.182928       113.8233 
 1842   0.0000       4.183371       113.8353 
 1843   0.0000       4.187299       113.9422 
 1844   0.0000       4.192618       114.0869 
 1845   0.0000       4.193611       114.1139 
 1846   0.0000       4.195986       114.1786 
 1847   0.0000       4.198519       114.2475 
 1848   0.0000       4.199710       114.2799 
 1849   0.0000       4.201588       114.3310 
 1850   0.0000       4.203285       114.3772 
 1851   0.0000       4.205769       114.4448 
 1852   0.0000       4.209941       114.5583 
 1853   0.0000       4.212285       114.6221 
 1854   0.0000       4.213725       114.6613 
 1855   0.0000       4.215395       114.7067 
 1856   0.0000       4.219733       114.8248 
 1857   0.0000       4.221769       114.8802 
 1858   0.0000       4.225896       114.9925 
 1859   0.0000       4.229035       115.0779 
 1860   0.0000       4.232469       115.1713 
 1861   0.0000       4.233545       115.2006 
 1862   0.0000       4.234606       115.2295 
 1863   0.0000       4.238705       115.3410 
 1864   0.0000       4.242768       115.4516 
 1865   0.0000       4.244412       115.4963 
 1866   0.0000       4.246531       115.5540 
 1867   0.0000       4.249035       115.6221 
 1868   0.0000       4.250530       115.6628 
 1869   0.0000       4.255285       115.7922 
 1870   0.0000       4.257368       115.8489 
 1871   0.0000       4.259488       115.9066 
 1872   0.0000       4.261480       115.9608 
 1873   0.0000       4.264037       116.0303 
 1874   0.0000       4.267583       116.1268 
 1875   0.0000       4.270372       116.2027 
 1876   0.0000       4.273663       116.2923 
 1877   0.0000       4.275038       116.3297 
 1878   0.0000       4.277942       116.4087 
 1879   0.0000       4.281169       116.4965 
 1880   0.0000       4.288859       116.7058 
 1881   0.0000       4.289653       116.7274 
 1882   0.0000       4.291460       116.7766 
 1883   0.0000       4.296714       116.9195 
 1884   0.0000       4.299783       117.0031 
 1885   0.0000       4.302031       117.0642 
 1886   0.0000       4.303061       117.0922 
 1887   0.0000       4.305642       117.1625 
 1888   0.0000       4.309920       117.2789 
 1889   0.0000       4.311804       117.3301 
 1890   0.0000       4.315788       117.4386 
 1891   0.0000       4.318511       117.5127 
 1892   0.0000       4.323014       117.6352 
 1893   0.0000       4.328294       117.7789 
 1894   0.0000       4.329516       117.8121 
 1895   0.0000       4.337271       118.0231 
 1896   0.0000       4.339454       118.0825 
 1897   0.0000       4.344666       118.2244 
 1898   0.0000       4.348876       118.3389 
 1899   0.0000       4.350040       118.3706 
 1900   0.0000       4.355297       118.5136 
 1901   0.0000       4.359059       118.6160 
 1902   0.0000       4.361847       118.6919 
 1903   0.0000       4.364543       118.7653 
 1904   0.0000       4.368592       118.8754 
 1905   0.0000       4.369400       118.8974 
 1906   0.0000       4.372206       118.9738 
 1907   0.0000       4.375555       119.0649 
 1908   0.0000       4.380924       119.2110 
 1909   0.0000       4.388616       119.4203 
 1910   0.0000       4.390213       119.4638 
 1911   0.0000       4.392764       119.5332 
 1912   0.0000       4.397246       119.6551 
 1913   0.0000       4.399272       119.7103 
 1914   0.0000       4.409385       119.9855 
 1915   0.0000       4.409693       119.9938 
 1916   0.0000       4.413262       120.0910 
 1917   0.0000       4.414590       120.1271 
 1918   0.0000       4.418450       120.2321 
 1919   0.0000       4.419805       120.2690 
 1920   0.0000       4.427686       120.4835 
 1921   0.0000       4.431961       120.5998 
 1922   0.0000       4.437896       120.7613 
 1923   0.0000       4.442508       120.8868 
 1924   0.0000       4.448994       121.0633 
 1925   0.0000       4.453417       121.1836 
 1926   0.0000       4.455271       121.2341 
 1927   0.0000       4.460450       121.3750 
 1928   0.0000       4.462863       121.4407 
 1929   0.0000       4.467569       121.5687 
 1930   0.0000       4.473006       121.7167 
 1931   0.0000       4.474308       121.7521 
 1932   0.0000       4.477595       121.8415 
 1933   0.0000       4.486394       122.0810 
 1934   0.0000       4.490737       122.1992 
 1935   0.0000       4.495583       122.3310 
 1936   0.0000       4.499626       122.4411 
 1937   0.0000       4.503860       122.5563 
 1938   0.0000       4.507990       122.6687 
 1939   0.0000       4.514001       122.8322 
 1940   0.0000       4.516629       122.9037 
 1941   0.0000       4.520957       123.0215 
 1942   0.0000       4.525396       123.1423 
 1943   0.0000       4.529931       123.2657 
 1944   0.0000       4.532196       123.3273 
 1945   0.0000       4.542547       123.6090 
 1946   0.0000       4.547306       123.7385 
 1947   0.0000       4.550643       123.8293 
 1948   0.0000       4.561006       124.1113 
 1949   0.0000       4.564372       124.2029 
 1950   0.0000       4.568326       124.3105 
 1951   0.0000       4.574183       124.4699 
 1952   0.0000       4.583316       124.7184 
 1953   0.0000       4.585216       124.7701 
 1954   0.0000       4.600619       125.1892 
 1955   0.0000       4.608937       125.4156 
 1956   0.0000       4.619576       125.7051 
 1957   0.0000       4.620752       125.7371 
 1958   0.0000       4.623452       125.8105 
 1959   0.0000       4.627320       125.9158 
 1960   0.0000       4.632305       126.0514 
 1961   0.0000       4.637630       126.1963 
 1962   0.0000       4.640080       126.2630 
 1963   0.0000       4.643865       126.3660 
 1964   0.0000       4.645597       126.4131 
 1965   0.0000       4.647517       126.4654 
 1966   0.0000       4.652676       126.6057 
 1967   0.0000       4.657403       126.7344 
 1968   0.0000       4.662984       126.8863 
 1969   0.0000       4.664534       126.9284 
 1970   0.0000       4.669895       127.0743 
 1971   0.0000       4.671334       127.1134 
 1972   0.0000       4.675286       127.2210 
 1973   0.0000       4.676582       127.2563 
 1974   0.0000       4.679555       127.3372 
 1975   0.0000       4.682906       127.4283 
 1976   0.0000       4.684081       127.4603 
 1977   0.0000       4.684966       127.4844 
 1978   0.0000       4.690296       127.6294 
 1979   0.0000       4.693219       127.7090 
 1980   0.0000       4.694429       127.7419 
 1981   0.0000       4.696839       127.8075 
 1982   0.0000       4.700056       127.8950 
 1983   0.0000       4.705969       128.0559 
 1984   0.0000       4.713622       128.2642 
 1985   0.0000       4.717736       128.3761 
 1986   0.0000       4.718684       128.4019 
 1987   0.0000       4.721240       128.4715 
 1988   0.0000       4.725760       128.5945 
 1989   0.0000       4.728382       128.6658 
 1990   0.0000       4.730317       128.7185 
 1991   0.0000       4.731416       128.7484 
 1992   0.0000       4.734058       128.8203 
 1993   0.0000       4.738042       128.9287 
 1994   0.0000       4.739787       128.9762 
 1995   0.0000       4.741773       129.0302 
 1996   0.0000       4.743769       129.0845 
 1997   0.0000       4.747112       129.1755 
 1998   0.0000       4.750328       129.2630 
 1999   0.0000       4.757116       129.4477 
 2000   0.0000       4.757204       129.4501 
 2001   0.0000       4.760877       129.5500 
 2002   0.0000       4.762874       129.6044 
 2003   0.0000       4.766182       129.6944 
 2004   0.0000       4.769424       129.7826 
 2005   0.0000       4.771614       129.8422 
 2006   0.0000       4.772796       129.8744 
 2007   0.0000       4.773530       129.8944 
 2008   0.0000       4.779947       130.0690 
 2009   0.0000       4.780081       130.0726 
 2010   0.0000       4.782379       130.1351 
 2011   0.0000       4.784728       130.1991 
 2012   0.0000       4.786638       130.2511 
 2013   0.0000       4.790479       130.3556 
 2014   0.0000       4.790740       130.3627 
 2015   0.0000       4.795310       130.4870 
 2016   0.0000       4.798189       130.5654 
 2017   0.0000       4.801331       130.6509 
 2018   0.0000       4.804042       130.7246 
 2019   0.0000       4.805676       130.7691 
 2020   0.0000       4.807642       130.8226 
 2021   0.0000       4.813781       130.9896 
 2022   0.0000       4.819509       131.1455 
 2023   0.0000       4.823988       131.2674 
 2024   0.0000       4.826541       131.3368 
 2025   0.0000       4.827699       131.3684 
 2026   0.0000       4.829497       131.4173 
 2027   0.0000       4.830735       131.4510 
 2028   0.0000       4.835108       131.5700 
 2029   0.0000       4.836640       131.6117 
 2030   0.0000       4.838993       131.6757 
 2031   0.0000       4.839674       131.6942 
 2032   0.0000       4.844017       131.8124 
 2033   0.0000       4.845331       131.8481 
 2034   0.0000       4.848289       131.9287 
 2035   0.0000       4.853064       132.0586 
 2036   0.0000       4.856201       132.1440 
 2037   0.0000       4.859571       132.2357 
 2038   0.0000       4.862859       132.3251 
 2039   0.0000       4.865204       132.3889 
 2040   0.0000       4.868299       132.4732 
 2041   0.0000       4.869341       132.5015 
 2042   0.0000       4.870996       132.5465 
 2043   0.0000       4.872263       132.5810 
 2044   0.0000       4.876457       132.6951 
 2045   0.0000       4.877961       132.7361 
 2046   0.0000       4.879759       132.7850 
 2047   0.0000       4.883428       132.8848 
 2048   0.0000       4.886304       132.9631 
 2049   0.0000       4.888973       133.0357 
 2050   0.0000       4.890017       133.0641 
 2051   0.0000       4.891450       133.1031 
 2052   0.0000       4.898517       133.2954 
 2053   0.0000       4.902600       133.4065 
 2054   0.0000       4.904360       133.4544 
 2055   0.0000       4.906761       133.5198 
 2056   0.0000       4.909951       133.6066 
 2057   0.0000       4.910702       133.6270 
 2058   0.0000       4.913518       133.7036 
 2059   0.0000       4.916880       133.7951 
 2060   0.0000       4.918671       133.8439 
 2061   0.0000       4.922954       133.9604 
 2062   0.0000       4.931549       134.1943 
 2063   0.0000       4.933761       134.2545 
 2064   0.0000       4.934311       134.2694 
 2065   0.0000       4.940838       134.4470 
 2066   0.0000       4.946379       134.5978 
 2067   0.0000       4.946911       134.6123 
 2068   0.0000       4.948918       134.6669 
 2069   0.0000       4.953686       134.7966 
 2070   0.0000       4.960612       134.9851 
 2071   0.0000       4.961527       135.0100 
 2072   0.0000       4.964757       135.0979 
 2073   0.0000       4.967171       135.1636 
 2074   0.0000       4.969897       135.2378 
 2075   0.0000       4.975054       135.3781 
 2076   0.0000       4.981459       135.5524 
 2077   0.0000       4.982850       135.5902 
 2078   0.0000       4.986704       135.6951 
 2079   0.0000       4.990487       135.7981 
 2080   0.0000       4.992389       135.8498 
 2081   0.0000       4.995550       135.9358 
 2082   0.0000       4.997312       135.9838 
 2083   0.0000       4.999318       136.0384 
 2084   0.0000       5.005359       136.2027 
 2085   0.0000       5.007005       136.2475 
 2086   0.0000       5.008565       136.2900 
 2087   0.0000       5.009859       136.3252 
 2088   0.0000       5.012815       136.4056 
 2089   0.0000       5.020315       136.6097 
 2090   0.0000       5.022767       136.6764 
 2091   0.0000       5.027556       136.8068 
 2092   0.0000       5.030798       136.8950 
 2093   0.0000       5.035496       137.0228 
 2094   0.0000       5.039134       137.1218 
 2095   0.0000       5.042575       137.2154 
 2096   0.0000       5.046769       137.3296 
 2097   0.0000       5.048506       137.3768 
 2098   0.0000       5.051158       137.4490 
 2099   0.0000       5.055887       137.5777 
 2100   0.0000       5.062805       137.7659 
 2101   0.0000       5.063289       137.7791 
 2102   0.0000       5.068194       137.9126 
 2103   0.0000       5.076427       138.1366 
 2104   0.0000       5.077707       138.1714 
 2105   0.0000       5.079309       138.2150 
 2106   0.0000       5.086169       138.4017 
 2107   0.0000       5.089182       138.4837 
 2108   0.0000       5.091603       138.5496 
 2109   0.0000       5.098571       138.7392 
 2110   0.0000       5.102321       138.8412 
 2111   0.0000       5.106620       138.9582 
 2112   0.0000       5.109360       139.0327 
 2113   0.0000       5.115942       139.2118 
 2114   0.0000       5.117292       139.2486 
 2115   0.0000       5.119711       139.3144 
 2116   0.0000       5.127095       139.5153 
 2117   0.0000       5.128331       139.5490 
 2118   0.0000       5.132064       139.6506 
 2119   0.0000       5.137320       139.7936 
 2120   0.0000       5.147696       140.0759 
 2121   0.0000       5.154667       140.2656 
 2122   0.0000       5.156809       140.3239 
 2123   0.0000       5.160294       140.4188 
 2124   0.0000       5.163977       140.5190 
 2125   0.0000       5.166988       140.6009 
 2126   0.0000       5.171237       140.7165 
 2127   0.0000       5.173222       140.7705 
 2128   0.0000       5.183310       141.0450 
 2129   0.0000       5.186435       141.1301 
 2130   0.0000       5.191854       141.2775 
 2131   0.0000       5.194722       141.3556 
 2132   0.0000       5.198194       141.4500 
 2133   0.0000       5.202560       141.5689 
 2134   0.0000       5.206808       141.6844 
 2135   0.0000       5.211849       141.8216 
 2136   0.0000       5.219646       142.0338 
 2137   0.0000       5.223591       142.1411 
 2138   0.0000       5.229876       142.3122 
 2139   0.0000       5.231068       142.3446 
 2140   0.0000       5.238078       142.5353 
 2141   0.0000       5.244397       142.7073 
 2142   0.0000       5.248144       142.8093 
 2143   0.0000       5.249309       142.8410 
 2144   0.0000       5.257061       143.0519 
 2145   0.0000       5.260020       143.1324 
 2146   0.0000       5.265759       143.2886 
 2147   0.0000       5.272623       143.4754 
 2148   0.0000       5.279197       143.6543 
 2149   0.0000       5.286842       143.8623 
 2150   0.0000       5.290257       143.9552 
 2151   0.0000       5.298105       144.1688 
 2152   0.0000       5.299791       144.2146 
 2153   0.0000       5.307279       144.4184 
 2154   0.0000       5.312223       144.5529 
 2155   0.0000       5.312447       144.5590 
 2156   0.0000       5.317472       144.6958 
 2157   0.0000       5.322067       144.8208 
 2158   0.0000       5.323559       144.8614 
 2159   0.0000       5.326079       144.9300 
 2160   0.0000       5.334395       145.1563 
 2161   0.0000       5.336745       145.2202 
 2162   0.0000       5.344890       145.4419 
 2163   0.0000       5.358342       145.8079 
 2164   0.0000       5.363488       145.9479 
 2165   0.0000       5.367677       146.0619 
 2166   0.0000       5.375517       146.2753 
 2167   0.0000       5.386858       146.5838 
 2168   0.0000       5.395617       146.8222 
 2169   0.0000       5.401615       146.9854 
 2170   0.0000       5.410893       147.2379 
 2171   0.0000       5.418835       147.4540 
 2172   0.0000       5.425650       147.6394 
 2173   0.0000       5.430533       147.7723 
 2174   0.0000       5.434029       147.8674 
 2175   0.0000       5.449199       148.2802 
 2176   0.0000       5.451533       148.3438 
 2177   0.0000       5.464912       148.7078 
 2178   0.0000       5.474394       148.9658 
 2179   0.0000       5.483546       149.2149 
 2180   0.0000       5.488557       149.3512 
 2181   0.0000       5.491754       149.4382 
 2182   0.0000       5.495660       149.5445 
 2183   0.0000       5.503396       149.7550 
 2184   0.0000       5.517155       150.1294 
 2185   0.0000       5.524784       150.3370 
 2186   0.0000       5.538218       150.7026 
 2187   0.0000       5.550315       151.0318 
 2188   0.0000       5.560968       151.3216 
 2189   0.0000       5.566954       151.4845 
 2190   0.0000       5.572318       151.6305 
 2191   0.0000       5.585399       151.9864 
 2192   0.0000       5.590933       152.1370 
 2193   0.0000       5.610355       152.6655 
 2194   0.0000       5.613574       152.7531 
 2195   0.0000       5.632488       153.2678 
 2196   0.0000       5.633364       153.2916 
 2197   0.0000       5.642195       153.5319 
 2198   0.0000       5.648232       153.6962 
 2199   0.0000       5.653360       153.8357 
 2200   0.0000       5.670075       154.2906 
 2201   0.0000       5.677668       154.4972 
 2202   0.0000       5.683481       154.6554 
 2203   0.0000       5.689050       154.8069 
 2204   0.0000       5.705232       155.2473 
 2205   0.0000       5.708821       155.3449 
 2206   0.0000       5.723706       155.7500 
 2207   0.0000       5.730470       155.9340 
 2208   0.0000       5.752236       156.5263 
 2209   0.0000       5.755683       156.6201 
 2210   0.0000       5.772867       157.0877 
 2211   0.0000       5.779945       157.2803 
 2212   0.0000       5.788623       157.5164 
 2213   0.0000       5.798044       157.7728 
 2214   0.0000       5.804162       157.9393 
 2215   0.0000       5.812335       158.1617 
 2216   0.0000       5.821860       158.4209 
 2217   0.0000       5.833814       158.7462 
 2218   0.0000       5.841302       158.9499 
 2219   0.0000       5.851421       159.2253 
 2220   0.0000       5.857699       159.3961 
 2221   0.0000       5.859354       159.4411 
 2222   0.0000       5.868949       159.7022 
 2223   0.0000       5.885634       160.1562 
 2224   0.0000       5.892743       160.3497 
 2225   0.0000       5.896721       160.4579 
 2226   0.0000       5.909221       160.7981 
 2227   0.0000       5.917417       161.0211 
 2228   0.0000       5.920549       161.1063 
 2229   0.0000       5.933703       161.4643 
 2230   0.0000       5.939890       161.6326 
 2231   0.0000       5.940490       161.6490 
 2232   0.0000       5.958105       162.1283 
 2233   0.0000       5.976281       162.6229 
 2234   0.0000       5.981580       162.7671 
 2235   0.0000       5.986767       162.9082 
 2236   0.0000       5.994827       163.1275 
 2237   0.0000       6.001906       163.3202 
 2238   0.0000       6.006041       163.4327 
 2239   0.0000       6.020182       163.8175 
 2240   0.0000       6.023392       163.9048 
 2241   0.0000       6.023769       163.9151 
 2242   0.0000       6.025578       163.9643 
 2243   0.0000       6.028715       164.0497 
 2244   0.0000       6.029508       164.0712 
 2245   0.0000       6.032973       164.1655 
 2246   0.0000       6.035965       164.2470 
 2247   0.0000       6.041385       164.3944 
 2248   0.0000       6.046574       164.5357 
 2249   0.0000       6.048897       164.5988 
 2250   0.0000       6.052505       164.6970 
 2251   0.0000       6.058149       164.8506 
 2252   0.0000       6.058677       164.8650 
 2253   0.0000       6.061876       164.9520 
 2254   0.0000       6.062541       164.9701 
 2255   0.0000       6.066643       165.0818 
 2256   0.0000       6.066887       165.0884 
 2257   0.0000       6.072029       165.2283 
 2258   0.0000       6.077365       165.3735 
 2259   0.0000       6.082124       165.5030 
 2260   0.0000       6.084677       165.5725 
 2261   0.0000       6.088792       165.6845 
 2262   0.0000       6.090663       165.7354 
 2263   0.0000       6.096192       165.8858 
 2264   0.0000       6.102463       166.0565 
 2265   0.0000       6.107943       166.2056 
 2266   0.0000       6.109305       166.2426 
 2267   0.0000       6.114002       166.3704 
 2268   0.0000       6.117328       166.4610 
 2269   0.0000       6.122105       166.5909 
 2270   0.0000       6.125092       166.6722 
 2271   0.0000       6.129372       166.7887 
 2272   0.0000       6.136129       166.9726 
 2273   0.0000       6.138216       167.0294 
 2274   0.0000       6.143586       167.1755 
 2275   0.0000       6.149933       167.3482 
 2276   0.0000       6.152931       167.4298 
 2277   0.0000       6.156859       167.5367 
 2278   0.0000       6.160062       167.6238 
 2279   0.0000       6.166398       167.7962 
 2280   0.0000       6.173630       167.9930 
 2281   0.0000       6.176987       168.0844 
 2282   0.0000       6.178833       168.1346 
 2283   0.0000       6.185884       168.3265 
 2284   0.0000       6.187364       168.3667 
 2285   0.0000       6.193206       168.5257 
 2286   0.0000       6.198480       168.6692 
 2287   0.0000       6.207429       168.9127 
 2288   0.0000       6.209302       168.9637 
 2289   0.0000       6.217367       169.1832 
 2290   0.0000       6.220179       169.2597 
 2291   0.0000       6.222821       169.3316 
 2292   0.0000       6.232854       169.6046 
 2293   0.0000       6.235973       169.6894 
 2294   0.0000       6.241797       169.8479 
 2295   0.0000       6.246969       169.9887 
 2296   0.0000       6.252024       170.1262 
 2297   0.0000       6.255740       170.2273 
 2298   0.0000       6.259077       170.3181 
 2299   0.0000       6.278503       170.8468 
 2300   0.0000       6.278591       170.8491 
 2301   0.0000       6.283256       170.9761 
 2302   0.0000       6.291835       171.2095 
 2303   0.0000       6.292688       171.2327 
 2304   0.0000       6.298788       171.3987 
 2305   0.0000       6.300299       171.4399 
 2306   0.0000       6.304310       171.5490 
 2307   0.0000       6.307480       171.6353 
 2308   0.0000       6.314501       171.8263 
 2309   0.0000       6.321255       172.0101 
 2310   0.0000       6.327304       172.1747 
 2311   0.0000       6.329654       172.2386 
 2312   0.0000       6.332276       172.3100 
 2313   0.0000       6.344730       172.6489 
 2314   0.0000       6.353050       172.8753 
 2315   0.0000       6.357249       172.9895 
 2316   0.0000       6.364809       173.1953 
 2317   0.0000       6.369538       173.3240 
 2318   0.0000       6.375721       173.4922 
 2319   0.0000       6.388212       173.8321 
 2320   0.0000       6.390990       173.9077 
 2321   0.0000       6.397447       174.0834 
 2322   0.0000       6.405546       174.3038 
 2323   0.0000       6.408073       174.3725 
 2324   0.0000       6.413849       174.5297 
 2325   0.0000       6.422347       174.7609 
 2326   0.0000       6.426646       174.8779 
 2327   0.0000       6.438181       175.1918 
 2328   0.0000       6.446343       175.4139 
 2329   0.0000       6.459181       175.7633 
 2330   0.0000       6.466965       175.9751 
 2331   0.0000       6.469572       176.0460 
 2332   0.0000       6.471486       176.0981 
 2333   0.0000       6.476950       176.2468 
 2334   0.0000       6.488311       176.5559 
 2335   0.0000       6.496734       176.7851 
 2336   0.0000       6.500528       176.8884 
 2337   0.0000       6.505681       177.0286 
 2338   0.0000       6.506703       177.0564 
 2339   0.0000       6.517293       177.3445 
 2340   0.0000       6.524618       177.5439 
 2341   0.0000       6.529333       177.6722 
 2342   0.0000       6.532908       177.7695 
 2343   0.0000       6.536879       177.8775 
 2344   0.0000       6.538290       177.9159 
 2345   0.0000       6.544570       178.0868 
 2346   0.0000       6.546826       178.1482 
 2347   0.0000       6.551546       178.2766 
 2348   0.0000       6.555662       178.3886 
 2349   0.0000       6.556313       178.4064 
 2350   0.0000       6.561557       178.5490 
 2351   0.0000       6.564984       178.6423 
 2352   0.0000       6.566497       178.6835 
 2353   0.0000       6.571178       178.8109 
 2354   0.0000       6.573245       178.8671 
 2355   0.0000       6.575818       178.9371 
 2356   0.0000       6.577121       178.9726 
 2357   0.0000       6.579046       179.0249 
 2358   0.0000       6.579573       179.0393 
 2359   0.0000       6.581256       179.0851 
 2360   0.0000       6.582941       179.1309 
 2361   0.0000       6.585114       179.1901 
 2362   0.0000       6.586074       179.2162 
 2363   0.0000       6.588741       179.2888 
 2364   0.0000       6.591380       179.3606 
 2365   0.0000       6.594831       179.4545 
 2366   0.0000       6.599783       179.5892 
 2367   0.0000       6.601517       179.6364 
 2368   0.0000       6.605509       179.7450 
 2369   0.0000       6.608188       179.8179 
 2370   0.0000       6.610409       179.8784 
 2371   0.0000       6.615537       180.0179 
 2372   0.0000       6.616805       180.0524 
 2373   0.0000       6.617611       180.0744 
 2374   0.0000       6.620603       180.1558 
 2375   0.0000       6.621773       180.1876 
 2376   0.0000       6.626905       180.3272 
 2377   0.0000       6.627733       180.3498 
 2378   0.0000       6.631347       180.4481 
 2379   0.0000       6.632766       180.4867 
 2380   0.0000       6.635745       180.5678 
 2381   0.0000       6.637963       180.6282 
 2382   0.0000       6.639648       180.6740 
 2383   0.0000       6.641536       180.7254 
 2384   0.0000       6.643767       180.7861 
 2385   0.0000       6.645680       180.8381 
 2386   0.0000       6.648834       180.9240 
 2387   0.0000       6.651621       180.9998 
 2388   0.0000       6.654002       181.0646 
 2389   0.0000       6.654604       181.0810 
 2390   0.0000       6.658661       181.1914 
 2391   0.0000       6.661470       181.2678 
 2392   0.0000       6.664612       181.3533 
 2393   0.0000       6.665240       181.3704 
 2394   0.0000       6.667007       181.4185 
 2395   0.0000       6.667901       181.4428 
 2396   0.0000       6.671525       181.5414 
 2397   0.0000       6.672475       181.5673 
 2398   0.0000       6.674027       181.6095 
 2399   0.0000       6.674396       181.6195 
 2400   0.0000       6.677532       181.7049 
 2401   0.0000       6.680828       181.7946 
 2402   0.0000       6.683773       181.8747 
 2403   0.0000       6.685488       181.9214 
 2404   0.0000       6.689815       182.0391 
 2405   0.0000       6.690454       182.0565 
 2406   0.0000       6.693183       182.1308 
 2407   0.0000       6.695709       182.1995 
 2408   0.0000       6.697021       182.2352 
 2409   0.0000       6.698622       182.2788 
 2410   0.0000       6.699759       182.3097 
 2411   0.0000       6.703768       182.4188 
 2412   0.0000       6.704968       182.4515 
 2413   0.0000       6.707819       182.5290 
 2414   0.0000       6.708594       182.5501 
 2415   0.0000       6.713279       182.6776 
 2416   0.0000       6.715013       182.7248 
 2417   0.0000       6.716991       182.7786 
 2418   0.0000       6.719909       182.8580 
 2419   0.0000       6.720437       182.8724 
 2420   0.0000       6.722448       182.9271 
 2421   0.0000       6.725992       183.0236 
 2422   0.0000       6.726677       183.0422 
 2423   0.0000       6.728070       183.0801 
 2424   0.0000       6.728711       183.0975 
 2425   0.0000       6.731326       183.1687 
 2426   0.0000       6.733203       183.2198 
 2427   0.0000       6.735091       183.2711 
 2428   0.0000       6.735680       183.2872 
 2429   0.0000       6.737352       183.3327 
 2430   0.0000       6.738471       183.3631 
 2431   0.0000       6.741906       183.4566 
 2432   0.0000       6.743072       183.4883 
 2433   0.0000       6.744726       183.5333 
 2434   0.0000       6.747096       183.5978 
 2435   0.0000       6.749642       183.6671 
 2436   0.0000       6.749746       183.6699 
 2437   0.0000       6.752921       183.7563 
 2438   0.0000       6.754599       183.8020 
 2439   0.0000       6.756853       183.8633 
 2440   0.0000       6.757447       183.8795 
 2441   0.0000       6.758599       183.9108 
 2442   0.0000       6.762385       184.0139 
 2443   0.0000       6.763255       184.0375 
 2444   0.0000       6.766944       184.1379 
 2445   0.0000       6.769109       184.1968 
 2446   0.0000       6.771745       184.2685 
 2447   0.0000       6.773906       184.3274 
 2448   0.0000       6.775451       184.3694 
 2449   0.0000       6.777572       184.4271 
 2450   0.0000       6.778620       184.4556 
 2451   0.0000       6.780907       184.5179 
 2452   0.0000       6.781576       184.5361 
 2453   0.0000       6.783749       184.5952 
 2454   0.0000       6.785655       184.6471 
 2455   0.0000       6.788302       184.7191 
 2456   0.0000       6.789658       184.7560 
 2457   0.0000       6.791623       184.8095 
 2458   0.0000       6.793017       184.8474 
 2459   0.0000       6.794774       184.8952 
 2460   0.0000       6.798103       184.9858 
 2461   0.0000       6.799433       185.0220 
 2462   0.0000       6.801217       185.0705 
 2463   0.0000       6.802548       185.1067 
 2464   0.0000       6.805277       185.1810 
 2465   0.0000       6.806827       185.2232 
 2466   0.0000       6.810361       185.3193 
 2467   0.0000       6.812164       185.3684 
 2468   0.0000       6.814069       185.4202 
 2469   0.0000       6.817957       185.5260 
 2470   0.0000       6.820007       185.5818 
 2471   0.0000       6.821601       185.6252 
 2472   0.0000       6.822762       185.6568 
 2473   0.0000       6.825111       185.7207 
 2474   0.0000       6.830078       185.8559 
 2475   0.0000       6.832200       185.9136 
 2476   0.0000       6.835434       186.0016 
 2477   0.0000       6.837645       186.0618 
 2478   0.0000       6.839161       186.1030 
 2479   0.0000       6.840769       186.1468 
 2480   0.0000       6.845380       186.2723 
 2481   0.0000       6.846821       186.3115 
 2482   0.0000       6.848368       186.3536 
 2483   0.0000       6.849162       186.3752 
 2484   0.0000       6.849998       186.3979 
 2485   0.0000       6.854008       186.5070 
 2486   0.0000       6.855877       186.5579 
 2487   0.0000       6.858038       186.6167 
 2488   0.0000       6.860706       186.6893 
 2489   0.0000       6.864557       186.7941 
 2490   0.0000       6.867272       186.8680 
 2491   0.0000       6.868803       186.9096 
 2492   0.0000       6.871989       186.9963 
 2493   0.0000       6.875137       187.0820 
 2494   0.0000       6.880169       187.2189 
 2495   0.0000       6.881713       187.2609 
 2496   0.0000       6.884511       187.3371 
 2497   0.0000       6.888397       187.4428 
 2498   0.0000       6.891026       187.5143 
 2499   0.0000       6.892783       187.5622 
 2500   0.0000       6.893601       187.5844 
 2501   0.0000       6.897919       187.7019 
 2502   0.0000       6.899522       187.7455 
 2503   0.0000       6.905495       187.9081 
 2504   0.0000       6.906206       187.9274 
 2505   0.0000       6.907329       187.9580 
 2506   0.0000       6.911653       188.0756 
 2507   0.0000       6.914240       188.1460 
 2508   0.0000       6.918322       188.2571 
 2509   0.0000       6.922449       188.3694 
 2510   0.0000       6.926526       188.4804 
 2511   0.0000       6.930006       188.5750 
 2512   0.0000       6.933599       188.6728 
 2513   0.0000       6.935392       188.7216 
 2514   0.0000       6.939428       188.8314 
 2515   0.0000       6.940439       188.8590 
 2516   0.0000       6.942446       188.9136 
 2517   0.0000       6.949388       189.1025 
 2518   0.0000       6.951282       189.1540 
 2519   0.0000       6.959694       189.3829 
 2520   0.0000       6.963639       189.4902 
 2521   0.0000       6.971512       189.7045 
 2522   0.0000       6.978420       189.8925 
 2523   0.0000       6.980716       189.9549 
 2524   0.0000       6.986029       190.0995 
 2525   0.0000       6.991029       190.2356 
 2526   0.0000       6.992082       190.2642 
 2527   0.0000       7.000476       190.4926 
 2528   0.0000       7.001699       190.5259 
 2529   0.0000       7.004875       190.6123 
 2530   0.0000       7.009769       190.7455 
 2531   0.0000       7.016926       190.9403 
 2532   0.0000       7.020559       191.0391 
 2533   0.0000       7.025950       191.1858 
 2534   0.0000       7.030674       191.3144 
 2535   0.0000       7.034754       191.4254 
 2536   0.0000       7.036305       191.4676 
 2537   0.0000       7.040859       191.5915 
 2538   0.0000       7.053402       191.9328 
 2539   0.0000       7.055286       191.9841 
 2540   0.0000       7.061628       192.1567 
 2541   0.0000       7.074794       192.5149 
 2542   0.0000       7.076733       192.5677 
 2543   0.0000       7.085091       192.7951 
 2544   0.0000       7.088193       192.8795 
 2545   0.0000       7.088817       192.8965 
 2546   0.0000       7.099533       193.1881 
 2547   0.0000       7.106243       193.3707 
 2548   0.0000       7.114464       193.5944 
 2549   0.0000       7.116463       193.6488 
 2550   0.0000       7.127955       193.9615 
 2551   0.0000       7.139421       194.2735 
 2552   0.0000       7.150688       194.5801 
 2553   0.0000       7.160685       194.8521 
 2554   0.0000       7.163085       194.9174 
 2555   0.0000       7.169424       195.0899 
 2556   0.0000       7.180757       195.3983 
 2557   0.0000       7.191562       195.6923 
 2558   0.0000       7.196567       195.8286 
 2559   0.0000       7.204510       196.0447 
 2560   0.0000       7.219213       196.4448 
 2561   0.0000       7.227211       196.6624 
 2562   0.0000       7.231178       196.7704 
 2563   0.0000       7.232422       196.8042 
 2564   0.0000       7.237658       196.9467 
 2565   0.0000       7.242282       197.0725 
 2566   0.0000       7.246250       197.1805 
 2567   0.0000       7.254161       197.3958 
 2568   0.0000       7.255293       197.4266 
 2569   0.0000       7.267418       197.7565 
 2570   0.0000       7.270906       197.8514 
 2571   0.0000       7.274018       197.9361 
 2572   0.0000       7.277056       198.0188 
 2573   0.0000       7.282326       198.1622 
 2574   0.0000       7.284320       198.2164 
 2575   0.0000       7.289470       198.3566 
 2576   0.0000       7.297217       198.5674 
 2577   0.0000       7.298484       198.6018 
 2578   0.0000       7.301943       198.6960 
 2579   0.0000       7.305922       198.8043 
 2580   0.0000       7.309747       198.9083 
 2581   0.0000       7.310667       198.9334 
 2582   0.0000       7.317296       199.1137 
 2583   0.0000       7.326361       199.3604 
 2584   0.0000       7.332560       199.5291 
 2585   0.0000       7.335376       199.6057 
 2586   0.0000       7.339507       199.7181 
 2587   0.0000       7.340982       199.7583 
 2588   0.0000       7.349274       199.9839 
 2589   0.0000       7.353815       200.1075 
 2590   0.0000       7.360858       200.2991 
 2591   0.0000       7.363753       200.3779 
 2592   0.0000       7.371493       200.5885 
 2593   0.0000       7.382328       200.8834 
 2594   0.0000       7.385795       200.9777 
 2595   0.0000       7.388372       201.0478 
 2596   0.0000       7.393574       201.1894 
 2597   0.0000       7.396914       201.2803 
 2598   0.0000       7.398828       201.3323 
 2599   0.0000       7.406420       201.5389 
 2600   0.0000       7.412677       201.7092 
 2601   0.0000       7.416661       201.8176 
 2602   0.0000       7.420013       201.9088 
 2603   0.0000       7.422836       201.9856 
 2604   0.0000       7.426878       202.0956 
 2605   0.0000       7.436424       202.3554 
 2606   0.0000       7.441835       202.5026 
 2607   0.0000       7.446780       202.6372 
 2608   0.0000       7.456369       202.8981 
 2609   0.0000       7.458086       202.9448 
 2610   0.0000       7.460780       203.0182 
 2611   0.0000       7.468488       203.2279 
 2612   0.0000       7.472347       203.3329 
 2613   0.0000       7.477697       203.4785 
 2614   0.0000       7.482347       203.6050 
 2615   0.0000       7.486996       203.7315 
 2616   0.0000       7.498776       204.0521 
 2617   0.0000       7.505190       204.2266 
 2618   0.0000       7.516357       204.5305 
 2619   0.0000       7.529824       204.8969 
 2620   0.0000       7.536962       205.0912 
 2621   0.0000       7.541010       205.2013 
 2622   0.0000       7.548749       205.4119 
 2623   0.0000       7.551521       205.4873 
 2624   0.0000       7.565609       205.8707 
 2625   0.0000       7.570493       206.0036 
 2626   0.0000       7.578372       206.2180 
 2627   0.0000       7.584349       206.3806 
 2628   0.0000       7.596907       206.7223 
 2629   0.0000       7.598754       206.7726 
 2630   0.0000       7.612077       207.1351 
 2631   0.0000       7.617026       207.2698 
 2632   0.0000       7.629998       207.6228 
 2633   0.0000       7.684326       209.1012 
 2634   0.0000       7.703920       209.6343 
 2635   0.0000       7.754096       210.9997 
 2636   0.0000       7.767189       211.3560 
 2637   0.0000       7.793772       212.0793 
 2638   0.0000       7.819377       212.7761 
 2639   0.0000       7.835567       213.2166 
 2640   0.0000       7.961738       216.6499 
 2641   0.0000       7.970309       216.8831 
 2642   0.0000       8.029338       218.4894 
 2643   0.0000       8.074570       219.7202 
 2644   0.0000       8.087448       220.0707 
 2645   0.0000       8.113673       220.7843 
 2646   0.0000       8.117509       220.8886 
 2647   0.0000       8.128136       221.1778 
 2648   0.0000       8.139867       221.4970 
 2649   0.0000       8.144596       221.6257 
 2650   0.0000       8.145127       221.6402 
 2651   0.0000       8.160827       222.0674 
 2652   0.0000       8.172072       222.3734 
 2653   0.0000       8.173926       222.4238 
 2654   0.0000       8.197792       223.0733 
 2655   0.0000       8.215714       223.5609 
 2656   0.0000       8.235204       224.0913 
 2657   0.0000       8.241232       224.2553 
 2658   0.0000       8.257434       224.6962 
 2659   0.0000       8.260794       224.7876 
 2660   0.0000       8.276621       225.2183 
 2661   0.0000       8.313584       226.2241 
 2662   0.0000       8.322790       226.4746 
 2663   0.0000       8.334320       226.7884 
 2664   0.0000       8.346980       227.1329 
 2665   0.0000       8.347689       227.1522 
 2666   0.0000       8.358546       227.4476 
 2667   0.0000       8.385871       228.1911 
 2668   0.0000       8.401353       228.6124 
 2669   0.0000       8.404028       228.6852 
 2670   0.0000       8.421435       229.1589 
 2671   0.0000       8.474427       230.6009 
 2672   0.0000       8.531753       232.1608 
 2673   0.0000      12.463645       339.1530 
 2674   0.0000      12.773356       347.5807 
 2675   0.0000      12.874177       350.3242 
 2676   0.0000      12.907077       351.2194 
 2677   0.0000      13.080612       355.9416 
 2678   0.0000      13.140027       357.5583 
 2679   0.0000      13.188236       358.8702 
 2680   0.0000      13.224874       359.8671 
 2681   0.0000      13.331344       362.7643 
 2682   0.0000      13.345872       363.1596 
 2683   0.0000      13.561361       369.0234 
 2684   0.0000      13.621830       370.6688 
 2685   0.0000      13.677768       372.1910 
 2686   0.0000      13.686285       372.4227 
 2687   0.0000      13.752660       374.2289 
 2688   0.0000      13.764538       374.5521 
 2689   0.0000      13.830174       376.3382 
 2690   0.0000      13.938909       379.2970 
 2691   0.0000      14.046267       382.2184 
 2692   0.0000      14.110585       383.9686 
 2693   0.0000      14.193707       386.2304 
 2694   0.0000      14.288688       388.8150 
 2695   0.0000      14.396009       391.7353 
 2696   0.0000      14.497126       394.4869 
 2697   0.0000      14.545648       395.8072 
 2698   0.0000      14.617310       397.7572 
 2699   0.0000      14.912980       405.8028 
 2700   0.0000      14.973903       407.4606 
 2701   0.0000      15.085183       410.4887 
 2702   0.0000      15.163879       412.6301 
 2703   0.0000      15.447847       420.3573 
 2704   0.0000      15.788325       429.6222 
 2705   0.0000      16.014057       435.7646 
 2706   0.0000      16.335316       444.5065 
 2707   0.0000      16.676949       453.8028 
 2708   0.0000      17.029999       463.4098 
 2709   0.0000      17.582312       478.4390 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :    0.009068
   1 H :    0.208864
   2 H :    0.277206
   3 C :   -0.288947
   4 H :    0.144703
   5 H :    0.160070
   6 C :   -0.370087
   7 H :    0.156022
   8 H :    0.185504
   9 C :   -0.411144
  10 H :    0.277956
  11 H :    0.201805
  12 O :   -0.343377
  13 H :    0.124288
  14 O :   -0.523359
  15 H :    0.164970
  16 O :   -0.470049
  17 H :    0.244428
  18 H :    0.258105
  19 O :   -0.492594
  20 H :    0.240215
  21 H :    0.214646
  22 O :   -0.577333
  23 H :    0.241890
  24 H :    0.334505
  25 O :   -0.708845
  26 H :    0.297937
  27 H :    0.363160
  28 O :   -0.520991
  29 H :    0.223397
  30 H :    0.275223
  31 O :   -0.597555
  32 H :    0.273908
  33 H :    0.350654
  34 O :   -0.629868
  35 H :    0.296061
  36 H :    0.347448
  37 O :   -0.516427
  38 H :    0.276622
  39 H :    0.258621
  40 O :   -0.655182
  41 H :    0.300401
  42 H :    0.299657
  43 O :   -0.495156
  44 H :    0.206133
  45 H :    0.268153
  46 O :   -0.600574
  47 H :    0.343504
  48 H :    0.253258
  49 O :   -0.617985
  50 H :    0.355590
  51 H :    0.312105
  52 O :   -0.480930
  53 H :    0.211166
  54 H :    0.286562
  55 O :   -0.634369
  56 H :    0.324819
  57 H :    0.304307
  58 O :   -0.634013
  59 H :    0.274734
  60 H :    0.366355
  61 O :   -0.649245
  62 H :    0.360211
  63 H :    0.309135
  64 O :   -0.604179
  65 H :    0.345828
  66 H :    0.274263
  67 O :   -0.554906
  68 H :    0.300474
  69 H :    0.272554
  70 O :   -0.478757
  71 H :    0.255912
  72 H :    0.225121
  73 O :   -0.453242
  74 H :    0.220141
  75 H :    0.252514
  76 O :   -0.595461
  77 H :    0.279785
  78 H :    0.312758
  79 O :   -0.579128
  80 H :    0.259385
  81 H :    0.344298
  82 O :   -0.570402
  83 H :    0.279619
  84 H :    0.278462
  85 O :   -0.588837
  86 H :    0.324364
  87 H :    0.282449
  88 O :   -0.545886
  89 H :    0.328276
  90 H :    0.270144
  91 O :   -0.619265
  92 H :    0.288958
  93 H :    0.315555
  94 O :   -0.624718
  95 H :    0.283384
  96 H :    0.302588
  97 O :   -0.545712
  98 H :    0.309523
  99 H :    0.215967
 100 O :   -0.661182
 101 H :    0.350713
 102 H :    0.299037
 103 O :   -0.685467
 104 H :    0.346515
 105 H :    0.317761
 106 O :   -0.618510
 107 H :    0.341461
 108 H :    0.282513
 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
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.634692
   1 H :    0.179811
   2 H :    0.154148
   3 C :   -0.402408
   4 H :    0.209991
   5 H :    0.188251
   6 C :   -0.436446
   7 H :    0.182088
   8 H :    0.184604
   9 C :   -0.594298
  10 H :    0.168426
  11 H :    0.167951
  12 O :    0.383746
  13 H :   -0.089889
  14 O :    0.367705
  15 H :   -0.141743
  16 O :    0.322244
  17 H :   -0.115290
  18 H :   -0.122827
  19 O :    0.234953
  20 H :   -0.096708
  21 H :   -0.093535
  22 O :    0.316575
  23 H :   -0.103560
  24 H :   -0.154475
  25 O :    0.216023
  26 H :   -0.206285
  27 H :   -0.111964
  28 O :    0.275135
  29 H :   -0.127728
  30 H :   -0.123276
  31 O :    0.173421
  32 H :   -0.100261
  33 H :   -0.026206
  34 O :    0.219304
  35 H :   -0.142791
  36 H :   -0.051870
  37 O :    0.303364
  38 H :   -0.109852
  39 H :   -0.188759
  40 O :    0.154378
  41 H :   -0.144871
  42 H :   -0.191445
  43 O :    0.247699
  44 H :   -0.182396
  45 H :   -0.058859
  46 O :    0.229101
  47 H :   -0.081243
  48 H :   -0.125140
  49 O :    0.203192
  50 H :   -0.029732
  51 H :   -0.030187
  52 O :    0.230045
  53 H :   -0.115408
  54 H :   -0.101584
  55 O :    0.229644
  56 H :   -0.097110
  57 H :   -0.100999
  58 O :    0.263376
  59 H :   -0.108504
  60 H :   -0.165163
  61 O :    0.159732
  62 H :   -0.086343
  63 H :   -0.039983
  64 O :    0.217738
  65 H :   -0.050942
  66 H :   -0.128669
  67 O :    0.132550
  68 H :   -0.064548
  69 H :   -0.068879
  70 O :    0.203816
  71 H :   -0.055397
  72 H :   -0.165463
  73 O :    0.217789
  74 H :   -0.062949
  75 H :   -0.082039
  76 O :    0.174319
  77 H :   -0.127657
  78 H :   -0.058793
  79 O :    0.179182
  80 H :   -0.099624
  81 H :   -0.014145
  82 O :    0.306924
  83 H :   -0.071933
  84 H :   -0.291725
  85 O :    0.263998
  86 H :   -0.072243
  87 H :   -0.201761
  88 O :    0.274284
  89 H :   -0.027963
  90 H :   -0.127067
  91 O :    0.193214
  92 H :   -0.106231
  93 H :   -0.141951
  94 O :    0.147050
  95 H :   -0.170429
  96 H :   -0.147522
  97 O :    0.166953
  98 H :   -0.049046
  99 H :   -0.165640
 100 O :    0.239270
 101 H :   -0.154828
 102 H :   -0.136731
 103 O :    0.111656
 104 H :   -0.034893
 105 H :   -0.119915
 106 O :    0.270779
 107 H :   -0.116734
 108 H :   -0.114880
 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

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.576395  s :     2.576395
      pz      :     0.863679  p :     2.527266
      px      :     0.744364
      py      :     0.919223
      dz2     :     0.239488  d :     1.051392
      dxz     :     0.203116
      dyz     :     0.082491
      dx2y2   :     0.287337
      dxy     :     0.238959
      f0      :     0.056134  f :     0.479640
      f+1     :     0.068244
      f-1     :     0.026106
      f+2     :     0.069730
      f-2     :     0.052139
      f+3     :     0.083384
      f-3     :     0.123903
  1 H s       :     0.643085  s :     0.643085
      pz      :     0.081646  p :     0.150716
      px      :     0.029758
      py      :     0.039312
      dz2     :     0.010399  d :     0.026389
      dxz     :     0.006779
      dyz     :     0.008619
      dx2y2   :     0.000423
      dxy     :     0.000168
  2 H s       :     0.664433  s :     0.664433
      pz      :     0.042827  p :     0.154069
      px      :     0.031254
      py      :     0.079988
      dz2     :     0.003852  d :     0.027350
      dxz     :     0.000561
      dyz     :     0.008011
      dx2y2   :     0.008223
      dxy     :     0.006703
  3 C s       :     2.564989  s :     2.564989
      pz      :     0.843458  p :     2.586183
      px      :     0.880797
      py      :     0.861928
      dz2     :     0.209662  d :     0.878546
      dxz     :     0.183170
      dyz     :     0.103809
      dx2y2   :     0.163278
      dxy     :     0.218627
      f0      :     0.024970  f :     0.372691
      f+1     :     0.081275
      f-1     :     0.043407
      f+2     :     0.031554
      f-2     :     0.064531
      f+3     :     0.064229
      f-3     :     0.062724
  4 H s       :     0.635147  s :     0.635147
      pz      :     0.059481  p :     0.130416
      px      :     0.036617
      py      :     0.034319
      dz2     :     0.008070  d :     0.024446
      dxz     :     0.007120
      dyz     :     0.005744
      dx2y2   :     0.001354
      dxy     :     0.002157
  5 H s       :     0.637025  s :     0.637025
      pz      :     0.035110  p :     0.146223
      px      :     0.047272
      py      :     0.063841
      dz2     :     0.002592  d :     0.028502
      dxz     :     0.002870
      dyz     :     0.005540
      dx2y2   :     0.008975
      dxy     :     0.008524
  6 C s       :     2.563540  s :     2.563540
      pz      :     0.854463  p :     2.590599
      px      :     0.866483
      py      :     0.869652
      dz2     :     0.171182  d :     0.905443
      dxz     :     0.144527
      dyz     :     0.195842
      dx2y2   :     0.156517
      dxy     :     0.237375
      f0      :     0.049547  f :     0.376864
      f+1     :     0.054104
      f-1     :     0.033447
      f+2     :     0.046988
      f-2     :     0.063940
      f+3     :     0.047434
      f-3     :     0.081405
  7 H s       :     0.637730  s :     0.637730
      pz      :     0.066883  p :     0.151643
      px      :     0.037598
      py      :     0.047163
      dz2     :     0.008932  d :     0.028539
      dxz     :     0.007260
      dyz     :     0.008212
      dx2y2   :     0.002282
      dxy     :     0.001854
  8 H s       :     0.648473  s :     0.648473
      pz      :     0.043064  p :     0.140692
      px      :     0.049891
      py      :     0.047737
      dz2     :     0.004161  d :     0.026231
      dxz     :     0.005199
      dyz     :     0.003544
      dx2y2   :     0.006906
      dxy     :     0.006420
  9 C s       :     2.564165  s :     2.564165
      pz      :     0.811878  p :     2.507713
      px      :     0.771154
      py      :     0.924681
      dz2     :     0.174270  d :     1.035006
      dxz     :     0.222782
      dyz     :     0.224936
      dx2y2   :     0.190296
      dxy     :     0.222721
      f0      :     0.062474  f :     0.487415
      f+1     :     0.095851
      f-1     :     0.031138
      f+2     :     0.071419
      f-2     :     0.090193
      f+3     :     0.057682
      f-3     :     0.078657
 10 H s       :     0.664485  s :     0.664485
      pz      :     0.061516  p :     0.140470
      px      :     0.032093
      py      :     0.046861
      dz2     :     0.007598  d :     0.026619
      dxz     :     0.006448
      dyz     :     0.007433
      dx2y2   :     0.002661
      dxy     :     0.002479
 11 H s       :     0.645407  s :     0.645407
      pz      :     0.043489  p :     0.155507
      px      :     0.059429
      py      :     0.052589
      dz2     :     0.004355  d :     0.031135
      dxz     :     0.007803
      dyz     :     0.004643
      dx2y2   :     0.007663
      dxy     :     0.006672
 12 O s       :     3.084365  s :     3.084365
      pz      :     1.443738  p :     4.144850
      px      :     1.308219
      py      :     1.392893
      dz2     :     0.073713  d :     0.315428
      dxz     :     0.061193
      dyz     :     0.052903
      dx2y2   :     0.045777
      dxy     :     0.081841
      f0      :     0.008958  f :     0.071611
      f+1     :     0.014955
      f-1     :     0.003744
      f+2     :     0.010618
      f-2     :     0.016576
      f+3     :     0.008283
      f-3     :     0.008476
 13 H s       :     0.592706  s :     0.592706
      pz      :     0.110166  p :     0.384528
      px      :     0.122392
      py      :     0.151970
      dz2     :     0.011125  d :     0.112655
      dxz     :     0.019290
      dyz     :     0.019204
      dx2y2   :     0.037430
      dxy     :     0.025606
 14 O s       :     3.092447  s :     3.092447
      pz      :     1.442697  p :     4.163692
      px      :     1.236407
      py      :     1.484588
      dz2     :     0.070203  d :     0.308960
      dxz     :     0.078050
      dyz     :     0.017560
      dx2y2   :     0.059063
      dxy     :     0.084084
      f0      :     0.009351  f :     0.067196
      f+1     :     0.012911
      f-1     :     0.002596
      f+2     :     0.008376
      f-2     :     0.008487
      f+3     :     0.013658
      f-3     :     0.011816
 15 H s       :     0.595375  s :     0.595375
      pz      :     0.153809  p :     0.430812
      px      :     0.120108
      py      :     0.156895
      dz2     :     0.025989  d :     0.115556
      dxz     :     0.021612
      dyz     :     0.019123
      dx2y2   :     0.026928
      dxy     :     0.021904
 16 O s       :     3.154563  s :     3.154563
      pz      :     1.466935  p :     4.380184
      px      :     1.518561
      py      :     1.394689
      dz2     :     0.016404  d :     0.118092
      dxz     :     0.023873
      dyz     :     0.038114
      dx2y2   :     0.033236
      dxy     :     0.006465
      f0      :     0.002245  f :     0.024917
      f+1     :     0.002360
      f-1     :     0.004229
      f+2     :     0.008781
      f-2     :     0.001027
      f+3     :     0.002174
      f-3     :     0.004101
 17 H s       :     0.624890  s :     0.624890
      pz      :     0.137932  p :     0.388324
      px      :     0.162234
      py      :     0.088159
      dz2     :     0.027596  d :     0.102076
      dxz     :     0.025654
      dyz     :     0.013098
      dx2y2   :     0.018763
      dxy     :     0.016965
 18 H s       :     0.610514  s :     0.610514
      pz      :     0.107088  p :     0.411313
      px      :     0.104303
      py      :     0.199923
      dz2     :     0.014164  d :     0.101000
      dxz     :     0.004264
      dyz     :     0.028225
      dx2y2   :     0.024722
      dxy     :     0.029625
 19 O s       :     3.184021  s :     3.184021
      pz      :     1.387714  p :     4.420777
      px      :     1.415563
      py      :     1.617500
      dz2     :     0.044388  d :     0.136072
      dxz     :     0.027722
      dyz     :     0.014806
      dx2y2   :     0.029403
      dxy     :     0.019754
      f0      :     0.009129  f :     0.024178
      f+1     :     0.004076
      f-1     :     0.002032
      f+2     :     0.002039
      f-2     :     0.000698
      f+3     :     0.002266
      f-3     :     0.003938
 20 H s       :     0.614802  s :     0.614802
      pz      :     0.081703  p :     0.385352
      px      :     0.173526
      py      :     0.130123
      dz2     :     0.010438  d :     0.096555
      dxz     :     0.022039
      dyz     :     0.005337
      dx2y2   :     0.029792
      dxy     :     0.028948
 21 H s       :     0.600287  s :     0.600287
      pz      :     0.192105  p :     0.392038
      px      :     0.092886
      py      :     0.107047
      dz2     :     0.035128  d :     0.101210
      dxz     :     0.030750
      dyz     :     0.034716
      dx2y2   :     0.000320
      dxy     :     0.000296
 22 O s       :     3.161986  s :     3.161986
      pz      :     1.349386  p :     4.361590
      px      :     1.554474
      py      :     1.457730
      dz2     :     0.053205  d :     0.136730
      dxz     :     0.005144
      dyz     :     0.021715
      dx2y2   :     0.034781
      dxy     :     0.021884
      f0      :     0.007418  f :     0.023119
      f+1     :     0.001693
      f-1     :     0.003213
      f+2     :     0.002319
      f-2     :     0.001488
      f+3     :     0.005253
      f-3     :     0.001735
 23 H s       :     0.614184  s :     0.614184
      pz      :     0.093258  p :     0.386859
      px      :     0.112950
      py      :     0.180650
      dz2     :     0.017624  d :     0.102517
      dxz     :     0.007900
      dyz     :     0.022430
      dx2y2   :     0.025970
      dxy     :     0.028593
 24 H s       :     0.575326  s :     0.575326
      pz      :     0.277783  p :     0.479497
      px      :     0.103813
      py      :     0.097901
      dz2     :     0.032637  d :     0.099652
      dxz     :     0.033841
      dyz     :     0.031894
      dx2y2   :     0.000462
      dxy     :     0.000819
 25 O s       :     3.193280  s :     3.193280
      pz      :     1.337293  p :     4.462432
      px      :     1.466120
      py      :     1.659019
      dz2     :     0.029814  d :     0.108310
      dxz     :     0.039409
      dyz     :     0.007217
      dx2y2   :     0.024355
      dxy     :     0.007515
      f0      :     0.004938  f :     0.019955
      f+1     :     0.004048
      f-1     :     0.001900
      f+2     :     0.005309
      f-2     :     0.000891
      f+3     :     0.002416
      f-3     :     0.000452
 26 H s       :     0.608152  s :     0.608152
      pz      :     0.244051  p :     0.493892
      px      :     0.121414
      py      :     0.128428
      dz2     :     0.030762  d :     0.104241
      dxz     :     0.031799
      dyz     :     0.033204
      dx2y2   :     0.004059
      dxy     :     0.004416
 27 H s       :     0.588589  s :     0.588589
      pz      :     0.098344  p :     0.433132
      px      :     0.230995
      py      :     0.103793
      dz2     :     0.017492  d :     0.090243
      dxz     :     0.021311
      dyz     :     0.008472
      dx2y2   :     0.020224
      dxy     :     0.022745
 28 O s       :     3.182033  s :     3.182033
      pz      :     1.651526  p :     4.432357
      px      :     1.462075
      py      :     1.318756
      dz2     :     0.015509  d :     0.091545
      dxz     :     0.008201
      dyz     :     0.006994
      dx2y2   :     0.032101
      dxy     :     0.028740
      f0      :     0.001583  f :     0.018929
      f+1     :     0.001367
      f-1     :     0.002276
      f+2     :     0.000502
      f-2     :     0.001169
      f+3     :     0.004092
      f-3     :     0.007941
 29 H s       :     0.623315  s :     0.623315
      pz      :     0.120518  p :     0.401573
      px      :     0.103196
      py      :     0.177859
      dz2     :     0.008370  d :     0.102841
      dxz     :     0.001001
      dyz     :     0.036673
      dx2y2   :     0.023183
      dxy     :     0.033614
 30 H s       :     0.624098  s :     0.624098
      pz      :     0.118560  p :     0.400275
      px      :     0.191171
      py      :     0.090544
      dz2     :     0.009586  d :     0.098903
      dxz     :     0.028783
      dyz     :     0.007275
      dx2y2   :     0.031251
      dxy     :     0.022006
 31 O s       :     3.228720  s :     3.228720
      pz      :     1.518866  p :     4.495427
      px      :     1.376519
      py      :     1.600042
      dz2     :     0.004215  d :     0.083482
      dxz     :     0.032950
      dyz     :     0.019538
      dx2y2   :     0.010595
      dxy     :     0.016183
      f0      :     0.002523  f :     0.018950
      f+1     :     0.003444
      f-1     :     0.002174
      f+2     :     0.002894
      f-2     :     0.005410
      f+3     :     0.001736
      f-3     :     0.000770
 32 H s       :     0.619586  s :     0.619586
      pz      :     0.154534  p :     0.384123
      px      :     0.108340
      py      :     0.121249
      dz2     :     0.023688  d :     0.096551
      dxz     :     0.020929
      dyz     :     0.020384
      dx2y2   :     0.017975
      dxy     :     0.013575
 33 H s       :     0.597735  s :     0.597735
      pz      :     0.116317  p :     0.339855
      px      :     0.128119
      py      :     0.095420
      dz2     :     0.014125  d :     0.088616
      dxz     :     0.025901
      dyz     :     0.009837
      dx2y2   :     0.018811
      dxy     :     0.019943
 34 O s       :     3.198226  s :     3.198226
      pz      :     1.527576  p :     4.493085
      px      :     1.393565
      py      :     1.571944
      dz2     :     0.006988  d :     0.073866
      dxz     :     0.012380
      dyz     :     0.023572
      dx2y2   :     0.023450
      dxy     :     0.007476
      f0      :     0.001111  f :     0.015519
      f+1     :     0.001656
      f-1     :     0.002794
      f+2     :     0.002958
      f-2     :     0.002034
      f+3     :     0.003556
      f-3     :     0.001410
 35 H s       :     0.639227  s :     0.639227
      pz      :     0.150818  p :     0.398332
      px      :     0.091579
      py      :     0.155935
      dz2     :     0.031055  d :     0.105232
      dxz     :     0.015361
      dyz     :     0.025814
      dx2y2   :     0.018420
      dxy     :     0.014582
 36 H s       :     0.611494  s :     0.611494
      pz      :     0.091822  p :     0.350211
      px      :     0.165574
      py      :     0.092815
      dz2     :     0.011981  d :     0.090165
      dxz     :     0.025062
      dyz     :     0.003273
      dx2y2   :     0.023556
      dxy     :     0.026293
 37 O s       :     3.173298  s :     3.173298
      pz      :     1.529642  p :     4.409423
      px      :     1.533284
      py      :     1.346497
      dz2     :     0.008010  d :     0.095035
      dxz     :     0.020362
      dyz     :     0.026769
      dx2y2   :     0.010058
      dxy     :     0.029836
      f0      :     0.001702  f :     0.018880
      f+1     :     0.000922
      f-1     :     0.002580
      f+2     :     0.001013
      f-2     :     0.004943
      f+3     :     0.004932
      f-3     :     0.002787
 38 H s       :     0.612781  s :     0.612781
      pz      :     0.117263  p :     0.397217
      px      :     0.132424
      py      :     0.147530
      dz2     :     0.014190  d :     0.099854
      dxz     :     0.010236
      dyz     :     0.022280
      dx2y2   :     0.025625
      dxy     :     0.027523
 39 H s       :     0.629386  s :     0.629386
      pz      :     0.152065  p :     0.449116
      px      :     0.175472
      py      :     0.121579
      dz2     :     0.025383  d :     0.110257
      dxz     :     0.023324
      dyz     :     0.015647
      dx2y2   :     0.025079
      dxy     :     0.020823
 40 O s       :     3.213823  s :     3.213823
      pz      :     1.510770  p :     4.520454
      px      :     1.525121
      py      :     1.484564
      dz2     :     0.002751  d :     0.093460
      dxz     :     0.027479
      dyz     :     0.029154
      dx2y2   :     0.016469
      dxy     :     0.017609
      f0      :     0.002641  f :     0.017883
      f+1     :     0.000844
      f-1     :     0.001079
      f+2     :     0.004041
      f-2     :     0.004019
      f+3     :     0.003044
      f-3     :     0.002215
 41 H s       :     0.610328  s :     0.610328
      pz      :     0.148693  p :     0.439709
      px      :     0.186014
      py      :     0.105002
      dz2     :     0.020894  d :     0.094834
      dxz     :     0.023348
      dyz     :     0.011075
      dx2y2   :     0.020584
      dxy     :     0.018932
 42 H s       :     0.589234  s :     0.589234
      pz      :     0.151885  p :     0.504839
      px      :     0.117502
      py      :     0.235452
      dz2     :     0.019472  d :     0.097373
      dxz     :     0.013020
      dyz     :     0.022168
      dx2y2   :     0.020815
      dxy     :     0.021897
 43 O s       :     3.197045  s :     3.197045
      pz      :     1.558358  p :     4.461337
      px      :     1.368397
      py      :     1.534581
      dz2     :     0.011657  d :     0.077013
      dxz     :     0.016388
      dyz     :     0.009193
      dx2y2   :     0.006114
      dxy     :     0.033662
      f0      :     0.001509  f :     0.016905
      f+1     :     0.002095
      f-1     :     0.001257
      f+2     :     0.000498
      f-2     :     0.004168
      f+3     :     0.003517
      f-3     :     0.003861
 44 H s       :     0.648528  s :     0.648528
      pz      :     0.121160  p :     0.423167
      px      :     0.135640
      py      :     0.166367
      dz2     :     0.012064  d :     0.110700
      dxz     :     0.019107
      dyz     :     0.018617
      dx2y2   :     0.033825
      dxy     :     0.027088
 45 H s       :     0.620192  s :     0.620192
      pz      :     0.121980  p :     0.348167
      px      :     0.111895
      py      :     0.114291
      dz2     :     0.020049  d :     0.090500
      dxz     :     0.019012
      dyz     :     0.014231
      dx2y2   :     0.016462
      dxy     :     0.020746
 46 O s       :     3.207122  s :     3.207122
      pz      :     1.508346  p :     4.449423
      px      :     1.501624
      py      :     1.439454
      dz2     :     0.006696  d :     0.093744
      dxz     :     0.025494
      dyz     :     0.027114
      dx2y2   :     0.023364
      dxy     :     0.011077
      f0      :     0.002430  f :     0.020609
      f+1     :     0.000928
      f-1     :     0.001711
      f+2     :     0.004969
      f-2     :     0.003888
      f+3     :     0.004324
      f-3     :     0.002359
 47 H s       :     0.590095  s :     0.590095
      pz      :     0.118409  p :     0.401577
      px      :     0.200660
      py      :     0.082509
      dz2     :     0.016556  d :     0.089571
      dxz     :     0.024047
      dyz     :     0.007559
      dx2y2   :     0.022146
      dxy     :     0.019262
 48 H s       :     0.626211  s :     0.626211
      pz      :     0.120100  p :     0.394116
      px      :     0.117576
      py      :     0.156441
      dz2     :     0.020039  d :     0.104812
      dxz     :     0.011522
      dyz     :     0.024016
      dx2y2   :     0.022839
      dxy     :     0.026396
 49 O s       :     3.223869  s :     3.223869
      pz      :     1.507694  p :     4.457569
      px      :     1.290619
      py      :     1.659256
      dz2     :     0.026540  d :     0.095746
      dxz     :     0.038447
      dyz     :     0.004637
      dx2y2   :     0.017138
      dxy     :     0.008984
      f0      :     0.005387  f :     0.019625
      f+1     :     0.002593
      f-1     :     0.000475
      f+2     :     0.004588
      f-2     :     0.003535
      f+3     :     0.000689
      f-3     :     0.002358
 50 H s       :     0.600442  s :     0.600442
      pz      :     0.114079  p :     0.340293
      px      :     0.125743
      py      :     0.100471
      dz2     :     0.014744  d :     0.088998
      dxz     :     0.027022
      dyz     :     0.008102
      dx2y2   :     0.016420
      dxy     :     0.022710
 51 H s       :     0.610895  s :     0.610895
      pz      :     0.113198  p :     0.332731
      px      :     0.111240
      py      :     0.108293
      dz2     :     0.013796  d :     0.086560
      dxz     :     0.023774
      dyz     :     0.010142
      dx2y2   :     0.018398
      dxy     :     0.020450
 52 O s       :     3.201693  s :     3.201693
      pz      :     1.317222  p :     4.452007
      px      :     1.506497
      py      :     1.628289
      dz2     :     0.018380  d :     0.096202
      dxz     :     0.041002
      dyz     :     0.018540
      dx2y2   :     0.008520
      dxy     :     0.009759
      f0      :     0.001935  f :     0.020053
      f+1     :     0.003589
      f-1     :     0.004613
      f+2     :     0.003347
      f-2     :     0.004602
      f+3     :     0.001028
      f-3     :     0.000940
 53 H s       :     0.625390  s :     0.625390
      pz      :     0.145551  p :     0.388466
      px      :     0.110119
      py      :     0.132796
      dz2     :     0.028296  d :     0.101553
      dxz     :     0.027209
      dyz     :     0.027850
      dx2y2   :     0.009876
      dxy     :     0.008321
 54 H s       :     0.607644  s :     0.607644
      pz      :     0.111090  p :     0.399342
      px      :     0.165446
      py      :     0.122806
      dz2     :     0.020776  d :     0.094598
      dxz     :     0.021928
      dyz     :     0.014735
      dx2y2   :     0.018767
      dxy     :     0.018391
 55 O s       :     3.204235  s :     3.204235
      pz      :     1.668182  p :     4.483878
      px      :     1.518659
      py      :     1.297036
      dz2     :     0.010822  d :     0.066157
      dxz     :     0.001538
      dyz     :     0.006828
      dx2y2   :     0.014176
      dxy     :     0.032793
      f0      :     0.001272  f :     0.016086
      f+1     :     0.001256
      f-1     :     0.001431
      f+2     :     0.001154
      f-2     :     0.001945
      f+3     :     0.004508
      f-3     :     0.004521
 56 H s       :     0.625052  s :     0.625052
      pz      :     0.122733  p :     0.374419
      px      :     0.111850
      py      :     0.139835
      dz2     :     0.013326  d :     0.097639
      dxz     :     0.006212
      dyz     :     0.028398
      dx2y2   :     0.020618
      dxy     :     0.029086
 57 H s       :     0.626143  s :     0.626143
      pz      :     0.115479  p :     0.376926
      px      :     0.154474
      py      :     0.106972
      dz2     :     0.008491  d :     0.097930
      dxz     :     0.018252
      dyz     :     0.016772
      dx2y2   :     0.030385
      dxy     :     0.024030
 58 O s       :     3.182110  s :     3.182110
      pz      :     1.600553  p :     4.407951
      px      :     1.323018
      py      :     1.484380
      dz2     :     0.014100  d :     0.124051
      dxz     :     0.013799
      dyz     :     0.029052
      dx2y2   :     0.027356
      dxy     :     0.039745
      f0      :     0.002374  f :     0.022511
      f+1     :     0.002075
      f-1     :     0.001387
      f+2     :     0.003121
      f-2     :     0.004611
      f+3     :     0.001708
      f-3     :     0.007234
 59 H s       :     0.627973  s :     0.627973
      pz      :     0.131077  p :     0.384421
      px      :     0.121612
      py      :     0.131732
      dz2     :     0.019025  d :     0.096110
      dxz     :     0.018456
      dyz     :     0.015712
      dx2y2   :     0.021352
      dxy     :     0.021566
 60 H s       :     0.586650  s :     0.586650
      pz      :     0.102828  p :     0.482612
      px      :     0.238319
      py      :     0.141465
      dz2     :     0.008554  d :     0.095902
      dxz     :     0.026230
      dyz     :     0.006625
      dx2y2   :     0.024825
      dxy     :     0.029667
 61 O s       :     3.233243  s :     3.233243
      pz      :     1.545226  p :     4.521849
      px      :     1.639685
      py      :     1.336938
      dz2     :     0.015501  d :     0.070510
      dxz     :     0.014511
      dyz     :     0.012469
      dx2y2   :     0.021392
      dxy     :     0.006637
      f0      :     0.000340  f :     0.014666
      f+1     :     0.002417
      f-1     :     0.004003
      f+2     :     0.000832
      f-2     :     0.002512
      f+3     :     0.001758
      f-3     :     0.002802
 62 H s       :     0.615715  s :     0.615715
      pz      :     0.157491  p :     0.373374
      px      :     0.127222
      py      :     0.088661
      dz2     :     0.030663  d :     0.097253
      dxz     :     0.023579
      dyz     :     0.018348
      dx2y2   :     0.012868
      dxy     :     0.011796
 63 H s       :     0.618660  s :     0.618660
      pz      :     0.082311  p :     0.335927
      px      :     0.097410
      py      :     0.156206
      dz2     :     0.008143  d :     0.085397
      dxz     :     0.000475
      dyz     :     0.024892
      dx2y2   :     0.023277
      dxy     :     0.028610
 64 O s       :     3.213892  s :     3.213892
      pz      :     1.655468  p :     4.489678
      px      :     1.311233
      py      :     1.522977
      dz2     :     0.011799  d :     0.062648
      dxz     :     0.004082
      dyz     :     0.003713
      dx2y2   :     0.010904
      dxy     :     0.032149
      f0      :     0.001551  f :     0.016045
      f+1     :     0.002265
      f-1     :     0.000811
      f+2     :     0.000260
      f-2     :     0.001106
      f+3     :     0.004509
      f-3     :     0.005543
 65 H s       :     0.607485  s :     0.607485
      pz      :     0.105280  p :     0.352300
      px      :     0.138031
      py      :     0.108990
      dz2     :     0.009499  d :     0.091157
      dxz     :     0.025880
      dyz     :     0.005908
      dx2y2   :     0.021321
      dxy     :     0.028549
 66 H s       :     0.637535  s :     0.637535
      pz      :     0.120856  p :     0.388927
      px      :     0.105840
      py      :     0.162232
      dz2     :     0.010973  d :     0.102206
      dxz     :     0.015046
      dyz     :     0.021451
      dx2y2   :     0.030480
      dxy     :     0.024256
 67 O s       :     3.253854  s :     3.253854
      pz      :     1.597984  p :     4.533140
      px      :     1.428677
      py      :     1.506480
      dz2     :     0.010462  d :     0.063452
      dxz     :     0.004340
      dyz     :     0.018689
      dx2y2   :     0.024743
      dxy     :     0.005218
      f0      :     0.000395  f :     0.017004
      f+1     :     0.002802
      f-1     :     0.002311
      f+2     :     0.004540
      f-2     :     0.000333
      f+3     :     0.004096
      f-3     :     0.002527
 68 H s       :     0.622014  s :     0.622014
      pz      :     0.133349  p :     0.352273
      px      :     0.078170
      py      :     0.140753
      dz2     :     0.023316  d :     0.090261
      dxz     :     0.009806
      dyz     :     0.025302
      dx2y2   :     0.017136
      dxy     :     0.014701
 69 H s       :     0.623520  s :     0.623520
      pz      :     0.094914  p :     0.354109
      px      :     0.169665
      py      :     0.089530
      dz2     :     0.008421  d :     0.091249
      dxz     :     0.027635
      dyz     :     0.001751
      dx2y2   :     0.027817
      dxy     :     0.025625
 70 O s       :     3.214640  s :     3.214640
      pz      :     1.355097  p :     4.492168
      px      :     1.531509
      py      :     1.605561
      dz2     :     0.035470  d :     0.071285
      dxz     :     0.005484
      dyz     :     0.004202
      dx2y2   :     0.006983
      dxy     :     0.019146
      f0      :     0.007977  f :     0.018091
      f+1     :     0.002346
      f-1     :     0.002200
      f+2     :     0.000154
      f-2     :     0.001126
      f+3     :     0.001032
      f-3     :     0.003256
 71 H s       :     0.618194  s :     0.618194
      pz      :     0.159279  p :     0.346765
      px      :     0.088850
      py      :     0.098636
      dz2     :     0.031910  d :     0.090437
      dxz     :     0.027863
      dyz     :     0.030051
      dx2y2   :     0.000327
      dxy     :     0.000287
 72 H s       :     0.636386  s :     0.636386
      pz      :     0.095835  p :     0.418632
      px      :     0.169650
      py      :     0.153147
      dz2     :     0.013431  d :     0.110445
      dxz     :     0.019097
      dyz     :     0.011544
      dx2y2   :     0.038627
      dxy     :     0.027746
 73 O s       :     3.215553  s :     3.215553
      pz      :     1.462617  p :     4.443537
      px      :     1.520040
      py      :     1.460880
      dz2     :     0.034263  d :     0.105645
      dxz     :     0.021243
      dyz     :     0.009013
      dx2y2   :     0.015459
      dxy     :     0.025668
      f0      :     0.002558  f :     0.017476
      f+1     :     0.004715
      f-1     :     0.003112
      f+2     :     0.001588
      f-2     :     0.000898
      f+3     :     0.003921
      f-3     :     0.000683
 74 H s       :     0.614211  s :     0.614211
      pz      :     0.162671  p :     0.354185
      px      :     0.107657
      py      :     0.083857
      dz2     :     0.033727  d :     0.094553
      dxz     :     0.026397
      dyz     :     0.021075
      dx2y2   :     0.006956
      dxy     :     0.006398
 75 H s       :     0.617879  s :     0.617879
      pz      :     0.084590  p :     0.371331
      px      :     0.112656
      py      :     0.174085
      dz2     :     0.008229  d :     0.092829
      dxz     :     0.006989
      dyz     :     0.020897
      dx2y2   :     0.030857
      dxy     :     0.025857
 76 O s       :     3.229024  s :     3.229024
      pz      :     1.474738  p :     4.489994
      px      :     1.574480
      py      :     1.440776
      dz2     :     0.017179  d :     0.087573
      dxz     :     0.012505
      dyz     :     0.021431
      dx2y2   :     0.005355
      dxy     :     0.031102
      f0      :     0.001369  f :     0.019090
      f+1     :     0.004191
      f-1     :     0.003375
      f+2     :     0.000337
      f-2     :     0.004558
      f+3     :     0.003482
      f-3     :     0.001778
 77 H s       :     0.606703  s :     0.606703
      pz      :     0.105712  p :     0.424851
      px      :     0.156253
      py      :     0.162886
      dz2     :     0.011395  d :     0.096103
      dxz     :     0.011793
      dyz     :     0.017564
      dx2y2   :     0.029703
      dxy     :     0.025648
 78 H s       :     0.612954  s :     0.612954
      pz      :     0.147522  p :     0.354404
      px      :     0.114469
      py      :     0.092412
      dz2     :     0.030184  d :     0.091435
      dxz     :     0.023934
      dyz     :     0.019295
      dx2y2   :     0.008421
      dxy     :     0.009601
 79 O s       :     3.242749  s :     3.242749
      pz      :     1.456130  p :     4.472127
      px      :     1.417861
      py      :     1.598135
      dz2     :     0.028331  d :     0.087741
      dxz     :     0.009401
      dyz     :     0.011953
      dx2y2   :     0.017815
      dxy     :     0.020240
      f0      :     0.004723  f :     0.018202
      f+1     :     0.004320
      f-1     :     0.002752
      f+2     :     0.000796
      f-2     :     0.000790
      f+3     :     0.002155
      f-3     :     0.002665
 80 H s       :     0.626896  s :     0.626896
      pz      :     0.093764  p :     0.373920
      px      :     0.165048
      py      :     0.115108
      dz2     :     0.008219  d :     0.098808
      dxz     :     0.026119
      dyz     :     0.004710
      dx2y2   :     0.030791
      dxy     :     0.028970
 81 H s       :     0.598752  s :     0.598752
      pz      :     0.161841  p :     0.330173
      px      :     0.073414
      py      :     0.094918
      dz2     :     0.032406  d :     0.085220
      dxz     :     0.020163
      dyz     :     0.025364
      dx2y2   :     0.003970
      dxy     :     0.003317
 82 O s       :     3.159512  s :     3.159512
      pz      :     1.414640  p :     4.402043
      px      :     1.394412
      py      :     1.592991
      dz2     :     0.014948  d :     0.109408
      dxz     :     0.026105
      dyz     :     0.029237
      dx2y2   :     0.032821
      dxy     :     0.006297
      f0      :     0.003422  f :     0.022113
      f+1     :     0.000947
      f-1     :     0.004287
      f+2     :     0.006683
      f-2     :     0.002084
      f+3     :     0.003384
      f-3     :     0.001306
 83 H s       :     0.622282  s :     0.622282
      pz      :     0.092050  p :     0.355204
      px      :     0.159892
      py      :     0.103261
      dz2     :     0.016979  d :     0.094447
      dxz     :     0.023087
      dyz     :     0.006974
      dx2y2   :     0.022221
      dxy     :     0.025185
 84 H s       :     0.616255  s :     0.616255
      pz      :     0.237442  p :     0.557517
      px      :     0.111321
      py      :     0.208754
      dz2     :     0.036228  d :     0.117953
      dxz     :     0.026054
      dyz     :     0.029888
      dx2y2   :     0.013691
      dxy     :     0.012093
 85 O s       :     3.171624  s :     3.171624
      pz      :     1.582770  p :     4.457781
      px      :     1.372348
      py      :     1.502663
      dz2     :     0.010964  d :     0.090213
      dxz     :     0.024679
      dyz     :     0.006810
      dx2y2   :     0.019313
      dxy     :     0.028448
      f0      :     0.000920  f :     0.016384
      f+1     :     0.001878
      f-1     :     0.001970
      f+2     :     0.003171
      f-2     :     0.001690
      f+3     :     0.005235
      f-3     :     0.001520
 86 H s       :     0.613868  s :     0.613868
      pz      :     0.129260  p :     0.362237
      px      :     0.138470
      py      :     0.094508
      dz2     :     0.021117  d :     0.096138
      dxz     :     0.025907
      dyz     :     0.008797
      dx2y2   :     0.017592
      dxy     :     0.022725
 87 H s       :     0.617766  s :     0.617766
      pz      :     0.117678  p :     0.475164
      px      :     0.130660
      py      :     0.226826
      dz2     :     0.008740  d :     0.108831
      dxz     :     0.012050
      dyz     :     0.027152
      dx2y2   :     0.035744
      dxy     :     0.025144
 88 O s       :     3.194232  s :     3.194232
      pz      :     1.315560  p :     4.404147
      px      :     1.612302
      py      :     1.476284
      dz2     :     0.037112  d :     0.107330
      dxz     :     0.006487
      dyz     :     0.023463
      dx2y2   :     0.019686
      dxy     :     0.020583
      f0      :     0.006043  f :     0.020007
      f+1     :     0.001613
      f-1     :     0.003033
      f+2     :     0.003146
      f-2     :     0.001426
      f+3     :     0.001238
      f-3     :     0.003509
 89 H s       :     0.600534  s :     0.600534
      pz      :     0.156299  p :     0.338380
      px      :     0.096469
      py      :     0.085613
      dz2     :     0.029771  d :     0.089049
      dxz     :     0.029729
      dyz     :     0.028153
      dx2y2   :     0.000558
      dxy     :     0.000839
 90 H s       :     0.615837  s :     0.615837
      pz      :     0.101139  p :     0.411360
      px      :     0.117800
      py      :     0.192421
      dz2     :     0.019204  d :     0.099870
      dxz     :     0.010020
      dyz     :     0.021926
      dx2y2   :     0.022476
      dxy     :     0.026244
 91 O s       :     3.197168  s :     3.197168
      pz      :     1.388186  p :     4.526010
      px      :     1.583936
      py      :     1.553888
      dz2     :     0.011697  d :     0.068645
      dxz     :     0.013400
      dyz     :     0.025177
      dx2y2   :     0.002844
      dxy     :     0.015528
      f0      :     0.002529  f :     0.014963
      f+1     :     0.001293
      f-1     :     0.002960
      f+2     :     0.002104
      f-2     :     0.003669
      f+3     :     0.002022
      f-3     :     0.000387
 92 H s       :     0.609106  s :     0.609106
      pz      :     0.104659  p :     0.406892
      px      :     0.126384
      py      :     0.175849
      dz2     :     0.018650  d :     0.090234
      dxz     :     0.012319
      dyz     :     0.020225
      dx2y2   :     0.019594
      dxy     :     0.019445
 93 H s       :     0.631374  s :     0.631374
      pz      :     0.153931  p :     0.403130
      px      :     0.124865
      py      :     0.124333
      dz2     :     0.032678  d :     0.107447
      dxz     :     0.026365
      dyz     :     0.028352
      dx2y2   :     0.009181
      dxy     :     0.010870
 94 O s       :     3.223383  s :     3.223383
      pz      :     1.577248  p :     4.532901
      px      :     1.343176
      py      :     1.612477
      dz2     :     0.009190  d :     0.079210
      dxz     :     0.024189
      dyz     :     0.015235
      dx2y2   :     0.021068
      dxy     :     0.009527
      f0      :     0.001843  f :     0.017457
      f+1     :     0.002271
      f-1     :     0.001814
      f+2     :     0.004153
      f-2     :     0.003676
      f+3     :     0.003153
      f-3     :     0.000547
 95 H s       :     0.613497  s :     0.613497
      pz      :     0.195330  p :     0.458832
      px      :     0.104862
      py      :     0.158640
      dz2     :     0.026784  d :     0.098099
      dxz     :     0.017644
      dyz     :     0.021997
      dx2y2   :     0.018314
      dxy     :     0.013361
 96 H s       :     0.600638  s :     0.600638
      pz      :     0.128096  p :     0.452804
      px      :     0.219863
      py      :     0.104845
      dz2     :     0.011517  d :     0.094080
      dxz     :     0.029963
      dyz     :     0.003828
      dx2y2   :     0.020347
      dxy     :     0.028425
 97 O s       :     3.219723  s :     3.219723
      pz      :     1.407300  p :     4.527860
      px      :     1.584955
      py      :     1.535605
      dz2     :     0.010004  d :     0.068113
      dxz     :     0.014658
      dyz     :     0.023556
      dx2y2   :     0.006205
      dxy     :     0.013690
      f0      :     0.002427  f :     0.017351
      f+1     :     0.001525
      f-1     :     0.003252
      f+2     :     0.003058
      f-2     :     0.003929
      f+3     :     0.002488
      f-3     :     0.000673
 98 H s       :     0.602753  s :     0.602753
      pz      :     0.135982  p :     0.360488
      px      :     0.106489
      py      :     0.118017
      dz2     :     0.024701  d :     0.085805
      dxz     :     0.019871
      dyz     :     0.022189
      dx2y2   :     0.008721
      dxy     :     0.010323
 99 H s       :     0.634137  s :     0.634137
      pz      :     0.111832  p :     0.423045
      px      :     0.127985
      py      :     0.183229
      dz2     :     0.020696  d :     0.108458
      dxz     :     0.011145
      dyz     :     0.024404
      dx2y2   :     0.026622
      dxy     :     0.025591
100 O s       :     3.184512  s :     3.184512
      pz      :     1.506519  p :     4.460733
      px      :     1.596357
      py      :     1.357857
      dz2     :     0.005692  d :     0.096738
      dxz     :     0.008371
      dyz     :     0.049308
      dx2y2   :     0.018450
      dxy     :     0.014917
      f0      :     0.002699  f :     0.018747
      f+1     :     0.000822
      f-1     :     0.005296
      f+2     :     0.003483
      f-2     :     0.003493
      f+3     :     0.001193
      f-3     :     0.001761
101 H s       :     0.573019  s :     0.573019
      pz      :     0.189484  p :     0.482486
      px      :     0.114849
      py      :     0.178152
      dz2     :     0.027893  d :     0.099323
      dxz     :     0.018666
      dyz     :     0.024191
      dx2y2   :     0.013957
      dxy     :     0.014617
102 H s       :     0.626215  s :     0.626215
      pz      :     0.137175  p :     0.402562
      px      :     0.130811
      py      :     0.134577
      dz2     :     0.017538  d :     0.107953
      dxz     :     0.014427
      dyz     :     0.027007
      dx2y2   :     0.025989
      dxy     :     0.022992
103 O s       :     3.253736  s :     3.253736
      pz      :     1.547835  p :     4.530735
      px      :     1.359173
      py      :     1.623728
      dz2     :     0.011951  d :     0.085125
      dxz     :     0.024138
      dyz     :     0.011330
      dx2y2   :     0.017515
      dxy     :     0.020191
      f0      :     0.001747  f :     0.018747
      f+1     :     0.004810
      f-1     :     0.001049
      f+2     :     0.002624
      f-2     :     0.003965
      f+3     :     0.000806
      f-3     :     0.003746
104 H s       :     0.601185  s :     0.601185
      pz      :     0.146575  p :     0.345105
      px      :     0.094971
      py      :     0.103559
      dz2     :     0.026776  d :     0.088603
      dxz     :     0.020985
      dyz     :     0.018326
      dx2y2   :     0.009903
      dxy     :     0.012612
105 H s       :     0.588219  s :     0.588219
      pz      :     0.101757  p :     0.440395
      px      :     0.212391
      py      :     0.126248
      dz2     :     0.009221  d :     0.091301
      dxz     :     0.024774
      dyz     :     0.007286
      dx2y2   :     0.024240
      dxy     :     0.025780
106 O s       :     3.176722  s :     3.176722
      pz      :     1.523580  p :     4.464742
      px      :     1.410405
      py      :     1.530758
      dz2     :     0.018520  d :     0.071763
      dxz     :     0.007226
      dyz     :     0.015940
      dx2y2   :     0.012832
      dxy     :     0.017245
      f0      :     0.001761  f :     0.015995
      f+1     :     0.002806
      f-1     :     0.003818
      f+2     :     0.002089
      f-2     :     0.001278
      f+3     :     0.001548
      f-3     :     0.002695
107 H s       :     0.614169  s :     0.614169
      pz      :     0.171646  p :     0.395333
      px      :     0.093946
      py      :     0.129741
      dz2     :     0.035375  d :     0.107232
      dxz     :     0.021918
      dyz     :     0.027888
      dx2y2   :     0.012250
      dxy     :     0.009801
108 H s       :     0.626982  s :     0.626982
      pz      :     0.104488  p :     0.384636
      px      :     0.165891
      py      :     0.114256
      dz2     :     0.008353  d :     0.103263
      dxz     :     0.028237
      dyz     :     0.006331
      dx2y2   :     0.031737
      dxy     :     0.028606
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 


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

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

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      5.9909     6.0000     0.0091     3.5586     3.5586     0.0000
  1 H      0.7911     1.0000     0.2089     0.8655     0.8655    -0.0000
  2 H      0.7228     1.0000     0.2772     0.8918     0.8918    -0.0000
  3 C      6.2889     6.0000    -0.2889     3.6422     3.6422    -0.0000
  4 H      0.8553     1.0000     0.1447     0.9805     0.9805     0.0000
  5 H      0.8399     1.0000     0.1601     0.9839     0.9839    -0.0000
  6 C      6.3701     6.0000    -0.3701     3.4967     3.4967    -0.0000
  7 H      0.8440     1.0000     0.1560     1.0483     1.0483    -0.0000
  8 H      0.8145     1.0000     0.1855     0.9338     0.9338    -0.0000
  9 C      6.4111     6.0000    -0.4111     3.4849     3.4849    -0.0000
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530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9640 B(  0-C ,  2-H ) :   0.9522 B(  0-C ,  3-C ) :   0.7637 
B(  0-C , 14-O ) :   0.8700 B(  0-C , 85-O ) :   0.1157 B(  3-C ,  4-H ) :   1.0488 
B(  3-C ,  5-H ) :   1.0802 B(  3-C ,  6-C ) :   0.8077 B(  6-C ,  7-H ) :   1.0356 
B(  6-C ,  8-H ) :   0.9868 B(  6-C ,  9-C ) :   0.5411 B(  6-C , 12-O ) :   0.1198 
B(  9-C , 10-H ) :   0.9741 B(  9-C , 11-H ) :   1.0697 B(  9-C , 12-O ) :   0.6984 
B(  9-C , 94-O ) :   0.1914 B( 12-O , 13-H ) :   0.9805 B( 14-O , 15-H ) :   1.0002 
B( 14-O , 37-O ) :   0.1133 B( 16-O , 17-H ) :   0.9534 B( 16-O , 18-H ) :   0.9435 
B( 19-O , 20-H ) :   0.9605 B( 19-O , 21-H ) :   0.9387 B( 22-O , 23-H ) :   0.9564 
B( 22-O , 24-H ) :   0.8334 B( 25-O , 26-H ) :   0.9271 B( 25-O , 27-H ) :   0.8585 
B( 25-O , 49-O ) :   0.1000 B( 28-O , 29-H ) :   0.9436 B( 28-O , 30-H ) :   0.9704 
B( 31-O , 32-H ) :   0.9461 B( 31-O , 33-H ) :   0.9017 B( 34-O , 35-H ) :   0.9081 
B( 34-O , 36-H ) :   0.8924 B( 37-O , 38-H ) :   0.8925 B( 37-O , 39-H ) :   0.9684 
B( 40-O , 41-H ) :   0.9319 B( 40-O , 42-H ) :   0.8795 B( 43-O , 44-H ) :   0.9626 
B( 43-O , 45-H ) :   0.9522 B( 46-O , 47-H ) :   0.8514 B( 46-O , 48-H ) :   0.9816 
B( 49-O , 50-H ) :   0.8941 B( 49-O , 51-H ) :   0.9169 B( 52-O , 53-H ) :   0.9612 
B( 52-O , 54-H ) :   0.8975 B( 55-O , 56-H ) :   0.9112 B( 55-O , 57-H ) :   0.9503 
B( 58-O , 59-H ) :   0.9095 B( 58-O , 60-H ) :   0.8470 B( 61-O , 62-H ) :   0.8894 
B( 61-O , 63-H ) :   0.9233 B( 64-O , 65-H ) :   0.9145 B( 64-O , 66-H ) :   0.9383 
B( 67-O , 68-H ) :   0.9268 B( 67-O , 69-H ) :   0.9459 B( 70-O , 71-H ) :   0.9380 
B( 70-O , 72-H ) :   0.9552 B( 73-O , 74-H ) :   0.9728 B( 73-O , 75-H ) :   0.9293 
B( 76-O , 77-H ) :   0.8915 B( 76-O , 78-H ) :   0.9311 B( 79-O , 80-H ) :   0.9369 
B( 79-O , 81-H ) :   0.8989 B( 82-O , 83-H ) :   0.9247 B( 82-O , 84-H ) :   0.8607 
B( 85-O , 86-H ) :   0.8901 B( 85-O , 87-H ) :   0.9092 B( 88-O , 89-H ) :   0.9108 
B( 88-O , 90-H ) :   0.9158 B( 91-O , 92-H ) :   0.9322 B( 91-O , 93-H ) :   0.9505 
B( 94-O , 95-H ) :   0.9250 B( 94-O , 96-H ) :   0.8865 B( 97-O , 98-H ) :   0.8655 
B( 97-O , 99-H ) :   0.9888 B(100-O ,101-H ) :   0.8532 B(100-O ,102-H ) :   0.9192 
B(103-O ,104-H ) :   0.8954 B(103-O ,105-H ) :   0.8397 B(106-O ,107-H ) :   0.9279 
B(106-O ,108-H ) :   0.9516 

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

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

Total SCF time: 0 days 0 hours 11 min 27 sec 

Total time                  ....     687.398 sec
Sum of individual times     ....     668.160 sec  ( 97.2%)

Fock matrix formation       ....     595.383 sec  ( 86.6%)
  Split-RI-J                ....      48.902 sec  (  8.2% of F)
  Chain of spheres X        ....     503.174 sec  ( 84.5% of F)
  XC integration            ....      34.595 sec  (  5.8% of F)
    Basis function eval.    ....       6.458 sec  ( 18.7% of XC)
    Density eval.           ....      14.105 sec  ( 40.8% of XC)
    XC-Functional eval.     ....       0.299 sec  (  0.9% of XC)
    XC-Potential eval.      ....       8.735 sec  ( 25.2% of XC)
Diagonalization             ....      11.906 sec  (  1.7%)
Density matrix formation    ....       2.130 sec  (  0.3%)
Population analysis         ....       3.800 sec  (  0.6%)
Initial guess               ....       6.450 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      12.774 sec  (  1.9%)
SOSCF solution              ....      12.538 sec  (  1.8%)
Grid generation             ....      23.180 sec  (  3.4%)

Maximum memory used throughout the entire SCF-calculation: 1147.0 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2839.326899391817
-------------------------   --------------------



           ************************************************************
           *        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                  ...  607
Basis set dimensions             ... 2710
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 27.3 sec)
RI-J gradient            (SHARK) ... done ( 11.6 sec)
COSX-gradient                    ... done (145.9 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1494 FIXED CARTESIAN COORDINATES
   1   C   :    0.028939998    0.007672624   -0.040929044
   2   H   :    0.001313679   -0.001198326    0.011402644
   3   H   :    0.001502688   -0.007489586    0.011895498
   4   C   :    0.001956853    0.003240267    0.035071909
   5   H   :    0.015889811   -0.013867584   -0.014086303
   6   H   :   -0.011954495   -0.002964277    0.008699143
   7   C   :   -0.024384108   -0.034400620   -0.014246249
   8   H   :    0.014755924    0.002137559   -0.001135571
   9   H   :    0.008055788    0.010512082    0.009057091
  10   C   :   -0.029073941    0.002353450   -0.006252882
  11   H   :    0.004938220    0.002594943   -0.004607593
  12   H   :    0.004936615    0.021060521   -0.001558287
  13   O   :    0.042131277    0.030935536   -0.001551819
  14   H   :   -0.032766712   -0.034807239    0.015172210
  15   O   :   -0.064013818   -0.034636258    0.032660662
  16   H   :    0.037605593    0.040434951   -0.034588711
  17   O   :   -0.000944962   -0.001610420   -0.008766647
  18   H   :   -0.002957086    0.003062826   -0.005557703
  19   H   :    0.007624043   -0.010616720    0.004381140
  20   O   :    0.020661082    0.014424431    0.003490550
  21   H   :   -0.007764340   -0.002580746   -0.005554867
  22   H   :   -0.010657920   -0.005805335    0.003197611
  23   O   :    0.004930870    0.008900607    0.003366590
  24   H   :   -0.004533169   -0.008738659    0.013164349
  25   H   :   -0.000100646   -0.003184207   -0.009122807
  26   O   :    0.012910098   -0.001087322    0.031559708
  27   H   :   -0.001062767    0.001822179   -0.014602128
  28   H   :   -0.021803959    0.004299433   -0.008101321
  29   O   :    0.001929883   -0.009812404    0.000756480
  30   H   :   -0.004242728    0.010223123    0.000755770
  31   H   :    0.005706844   -0.003031821   -0.001873645
  32   O   :   -0.019380798   -0.017726530   -0.018371012
  33   H   :    0.003071985   -0.004747051    0.002965517
  34   H   :    0.010298959    0.006256826    0.005854342
  35   O   :    0.026953521    0.023503262   -0.018596427
  36   H   :   -0.002221302   -0.021071130    0.012467171
  37   H   :   -0.021781987   -0.009274653    0.016552000
  38   O   :    0.028001289    0.031340588    0.013290427
  39   H   :    0.003007685   -0.005748984    0.007854788
  40   H   :   -0.022835059   -0.025908215   -0.029518116
  41   O   :    0.002293440   -0.012577521    0.002588081
  42   H   :   -0.012475681   -0.000142768   -0.001334097
  43   H   :   -0.008887766   -0.002196469   -0.000123620
  44   O   :   -0.044662095   -0.015688617   -0.026683689
  45   H   :    0.027138423    0.027117576    0.011289372
  46   H   :    0.012098687   -0.012404115    0.015177404
  47   O   :    0.018317351   -0.008029979   -0.026456189
  48   H   :   -0.014674286   -0.001595606    0.001972339
  49   H   :   -0.003891641    0.023051912    0.019818911
  50   O   :    0.008744054    0.003908666   -0.035094035
  51   H   :    0.016864850    0.003434999    0.003732037
  52   H   :   -0.033754951    0.000096669    0.015077181
  53   O   :    0.014090663   -0.010901248   -0.020262622
  54   H   :   -0.002511559   -0.000951992    0.010072501
  55   H   :   -0.008074436    0.003088213    0.008795665
  56   O   :   -0.002217803   -0.003959790    0.000450952
  57   H   :    0.003929343   -0.003042043   -0.006555409
  58   H   :    0.006521762    0.002945629    0.008563375
  59   O   :    0.020419250    0.007290728   -0.008506872
  60   H   :   -0.005360397   -0.003523068   -0.004708718
  61   H   :   -0.004193294    0.002591933   -0.000625323
  62   O   :    0.007122547    0.030161540    0.008994430
  63   H   :    0.008394818   -0.002173826    0.000547631
  64   H   :   -0.005288835   -0.038636507   -0.008111477
  65   O   :    0.018487248    0.002699444    0.008560665
  66   H   :   -0.009718705    0.002473668   -0.004043066
  67   H   :   -0.001865849   -0.012977586    0.000037660
  68   O   :   -0.016877084    0.019261424    0.014432619
  69   H   :    0.000945618   -0.018136559   -0.019614104
  70   H   :    0.024807087   -0.000495352   -0.004903302
  71   O   :   -0.026989318    0.029800000   -0.042695044
  72   H   :   -0.003801970    0.001487334    0.023525655
  73   H   :    0.026774632   -0.020519317    0.017130723
  74   O   :   -0.004992118    0.016011863   -0.012640173
  75   H   :   -0.003142617    0.004338341    0.012154719
  76   H   :    0.010610274   -0.013391803   -0.004954499
  77   O   :    0.016891176   -0.003090908    0.033014123
  78   H   :   -0.009214859    0.007266722   -0.012598952
  79   H   :   -0.009259622    0.003410763   -0.011332712
  80   O   :    0.001296147    0.014789409   -0.039876514
  81   H   :    0.001610465   -0.007754044    0.007177627
  82   H   :   -0.009764103   -0.004190034    0.030164772
  83   O   :   -0.020856809    0.050089063    0.054909934
  84   H   :    0.013519145    0.002167485    0.004791270
  85   H   :   -0.000389238   -0.040098908   -0.050214587
  86   O   :   -0.020289528    0.036364972    0.004740678
  87   H   :    0.005254422    0.001371491    0.003878413
  88   H   :    0.008664907   -0.029382888    0.011627548
  89   O   :    0.000958934    0.001505035   -0.022043273
  90   H   :   -0.001977173   -0.007834418    0.012897862
  91   H   :   -0.004994243    0.003007018   -0.008560510
  92   O   :   -0.014595801   -0.019754219    0.035519711
  93   H   :    0.010615038   -0.012203323   -0.016237087
  94   H   :    0.010606149    0.015221655   -0.034581830
  95   O   :   -0.012905803   -0.003642490    0.001384346
  96   H   :    0.005056148    0.001019363    0.001225842
  97   H   :    0.006492244   -0.006291220    0.007711186
  98   O   :    0.038656853   -0.019748842    0.047022956
  99   H   :   -0.014797930   -0.009583146   -0.024145416
 100   H   :   -0.016096891    0.022864744   -0.017174252
 101   O   :    0.008696871   -0.005815309   -0.012438796
 102   H   :    0.007968372   -0.008078966   -0.000490648
 103   H   :   -0.016351607    0.034902345    0.014346383
 104   O   :    0.006005434    0.028807076    0.028634298
 105   H   :   -0.002445486   -0.011520775   -0.012993542
 106   H   :    0.009239605   -0.014466696   -0.011502230
 107   O   :   -0.004566447   -0.013304797   -0.036770536
 108   H   :   -0.014124990    0.026254811    0.039110653
 109   H   :    0.018289384   -0.007348665   -0.000233936
 110   Q   :   -0.174257127   -0.178370688    0.183315331
 111   Q   :   -0.113892029    0.118154999   -0.272998563
 112   Q   :    0.286783463    0.062881966    0.091594697
 113   Q   :   -0.180501467   -0.147035526    0.174833360
 114   Q   :   -0.122931182    0.143627062   -0.213940875
 115   Q   :    0.297152746   -0.002284944    0.035645449
 116   Q   :    0.123803116    0.206706944    0.123224831
 117   Q   :   -0.108304159   -0.009626921   -0.244468964
 118   Q   :   -0.011487791   -0.202821478    0.131675362
 119   Q   :    0.033849098    0.304456007    0.072061785
 120   Q   :   -0.260310473   -0.116670238   -0.070190165
 121   Q   :    0.218114953   -0.187256384    0.001356159
 122   Q   :    0.043197158   -0.235711942    0.162474001
 123   Q   :   -0.171978390    0.011158705   -0.232773581
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 403   Q   :   -0.057292073   -0.161844942   -0.173773973
 404   Q   :    0.176000586   -0.100376736    0.186805502
 405   Q   :   -0.254591306   -0.023418264   -0.043221493
 406   Q   :    0.077367125    0.118987813   -0.137057916
 407   Q   :    0.197854812   -0.121786121   -0.143673315
 408   Q   :   -0.236638162   -0.100019179    0.052765631
 409   Q   :    0.039370378    0.218962478    0.082487570
 410   Q   :    0.185391617   -0.235593590    0.054352327
 411   Q   :   -0.130292261    0.013917061   -0.190105638
 412   Q   :   -0.041647505    0.214773083    0.138105171
 413   Q   :    0.119091626   -0.176050904    0.238641932
 414   Q   :    0.040700144    0.325404314    0.052004458
 415   Q   :   -0.163394460   -0.150314926   -0.287163174
 416   Q   :   -0.028478031   -0.291070019    0.005065493
 417   Q   :    0.021988567    0.167991842    0.187600746
 418   Q   :    0.006172659    0.121524741   -0.185404873
 419   Q   :   -0.171265978   -0.226948240   -0.098627878
 420   Q   :    0.135757243   -0.010401715    0.203336254
 421   Q   :    0.037461115    0.246557794   -0.121065161
 422   Q   :   -0.088633528   -0.290416297   -0.051033215
 423   Q   :    0.230898345    0.107481102   -0.061021235
 424   Q   :   -0.151440653    0.167663809    0.109074668
 425   Q   :    0.127834936    0.226141959    0.125165211
 426   Q   :   -0.242778379   -0.125521747    0.093275012
 427   Q   :    0.121057612   -0.095648240   -0.209726202
 428   Q   :   -0.070671976    0.041209121   -0.265630235
 429   Q   :    0.083939191    0.139453244    0.154180496
 430   Q   :   -0.011955239   -0.176857415    0.115412622
 431   Q   :   -0.135902793    0.239325373   -0.183580089
 432   Q   :    0.119616519    0.098871902    0.272197658
 433   Q   :    0.020497733   -0.343731718   -0.087253417
 434   Q   :    0.058518449   -0.140310698    0.281710189
 435   Q   :    0.271483537    0.185674401   -0.080415883
 436   Q   :   -0.328994800   -0.046043198   -0.211212401
 437   Q   :   -0.052146602   -0.007988172    0.247284484
 438   Q   :   -0.037162133    0.163048306   -0.213060951
 439   Q   :    0.091198724   -0.149978846   -0.051835065
 440   Q   :    0.124299715   -0.225774833    0.007948373
 441   Q   :   -0.069196823    0.157401843    0.194415829
 442   Q   :   -0.055678045    0.073039775   -0.202285337
 443   Q   :    0.240802404   -0.148077422    0.043293621
 444   Q   :   -0.273556274   -0.112624395    0.013675312
 445   Q   :    0.033023642    0.251384308   -0.050505751
 446   Q   :    0.041354832    0.099233882    0.271419222
 447   Q   :    0.070057803   -0.259042479   -0.099608161
 448   Q   :   -0.109525176    0.166228864   -0.178010126
 449   Q   :   -0.195576372    0.207474186    0.007416217
 450   Q   :    0.173809330   -0.087739145    0.195122090
 451   Q   :    0.024972009   -0.122909386   -0.219291369
 452   Q   :    0.021665214    0.275866520   -0.063999808
 453   Q   :    0.032968467   -0.115270840    0.231109785
 454   Q   :   -0.067783921   -0.169906236   -0.169494577
 455   Q   :    0.033899068   -0.181331440    0.234577035
 456   Q   :   -0.174147062    0.251215687    0.018119900
 457   Q   :    0.143024428   -0.078965661   -0.257481277
 458   Q   :    0.102834134   -0.236942266   -0.018451322
 459   Q   :   -0.223726049    0.096448403    0.101363850
 460   Q   :    0.117789654    0.141730766   -0.085343776
 461   Q   :   -0.065515705    0.153289290   -0.200241596
 462   Q   :   -0.165911049   -0.183854212    0.132323146
 463   Q   :    0.221876353    0.022041184    0.071876516
 464   Q   :   -0.256677816   -0.018330585    0.155870170
 465   Q   :    0.026743575    0.214839958   -0.228827892
 466   Q   :    0.225555010   -0.187003788    0.074944425
 467   Q   :   -0.113228513    0.303369495    0.052578484
 468   Q   :   -0.173513814   -0.186047052   -0.131640586
 469   Q   :    0.284529301   -0.110522219    0.088338056
 470   Q   :   -0.116546340    0.081193953    0.225651678
 471   Q   :    0.311537738    0.013622602   -0.000659339
 472   Q   :   -0.188322907   -0.097228332   -0.231035144
 473   Q   :    0.234804250   -0.110263904   -0.066435217
 474   Q   :   -0.260320380   -0.070759755   -0.064179225
 475   Q   :    0.010339615    0.183453867    0.131444447
 476   Q   :   -0.134821711    0.230255020   -0.151745277
 477   Q   :   -0.057891780   -0.098865100    0.248371394
 478   Q   :    0.184029158   -0.122500238   -0.104114154
 479   Q   :   -0.089008230   -0.152873290   -0.208928032
 480   Q   :   -0.111750439    0.034720005    0.255826236
 481   Q   :    0.197111225    0.111190521   -0.039967605
 482   Q   :   -0.201093090   -0.181739936    0.137426423
 483   Q   :    0.178427043   -0.114045544   -0.201788942
 484   Q   :    0.024411973    0.290126775    0.047302748
 485   Q   :    0.000772113    0.270169787    0.013439418
 486   Q   :   -0.217128767   -0.181992323    0.138710727
 487   Q   :    0.202531665   -0.086373877   -0.150997770
 488   Q   :    0.020423384    0.303378131    0.032358939
 489   Q   :   -0.243085904   -0.157437139   -0.000023661
 490   Q   :    0.230825603   -0.132137099   -0.029810664
 491   Q   :    0.202199618    0.083535734   -0.166689286
 492   Q   :   -0.244601287    0.134917267    0.019088628
 493   Q   :    0.042510171   -0.222511326    0.134263911
 494   Q   :    0.245166233   -0.051497693    0.046881638
 495   Q   :   -0.152003678    0.184679053    0.112780677
 496   Q   :   -0.099764701   -0.147656534   -0.158828398
 497   Q   :   -0.056551606    0.101627307   -0.211953685
 498   Q   :    0.116542124    0.060102922    0.195239315
 499   Q   :   -0.062084272   -0.148020288    0.008324019
 500   Q   :    0.233039954   -0.078309220    0.070874863
 501   Q   :   -0.214825008   -0.162605584   -0.090903759
 502   Q   :   -0.014133100    0.240856269    0.015125461
 503   Q   :    0.067261653   -0.240648690   -0.073997409
 504   Q   :   -0.210750614    0.062919279    0.141190072
 505   Q   :    0.140443591    0.184757800   -0.065408418
 506   Q   :   -0.181143698    0.159277379    0.035690525
 507   Q   :    0.265301270    0.015881340    0.010055337
 508   Q   :   -0.078950400   -0.179739138   -0.053384672
 509   Q   :   -0.104176201    0.049603323   -0.256853104
 510   Q   :    0.293821858   -0.081982977    0.046748259
 511   Q   :   -0.181889741    0.037060610    0.208803616
 512   Q   :    0.220853078   -0.051988186    0.178633667
 513   Q   :   -0.172464627    0.193886797    0.024617060
 514   Q   :   -0.048511586   -0.147149617   -0.202959504
 515   Q   :    0.247758381    0.142929027   -0.049873709
 516   Q   :   -0.074371946   -0.118093509    0.227652928
 517   Q   :   -0.171653530   -0.032488540   -0.170574273
 518   Q   :   -0.259503494   -0.142299198   -0.111676480
 519   Q   :    0.238753556    0.052549955   -0.171997411
 520   Q   :    0.017863115    0.089772800    0.288036901
 521   Q   :   -0.223786130   -0.085736339   -0.185654196
 522   Q   :   -0.020861517   -0.028488283    0.275508522
 523   Q   :    0.252084136    0.123944966   -0.099492719
 524   Q   :   -0.138235372    0.026251322   -0.251572569
 525   Q   :   -0.150784474   -0.094559261    0.234710627
 526   Q   :    0.281420668    0.077419642    0.030631485
 527   Q   :    0.217026228    0.136600361   -0.116136048
 528   Q   :   -0.207531064   -0.047813079   -0.149444729
 529   Q   :    0.003061240   -0.103570177    0.262761969
 530   Q   :    0.092606308    0.320278115   -0.015574281
 531   Q   :    0.127937446   -0.194546955    0.208897806
 532   Q   :   -0.222632447   -0.119579288   -0.194541181
 533   Q   :    0.063560394   -0.043724579   -0.276863081
 534   Q   :   -0.167318802    0.091380925    0.138729835
 535   Q   :    0.103324756   -0.052739668    0.129022031
 536   Q   :    0.010491141   -0.095390277    0.270434289
 537   Q   :    0.244950455    0.143317355   -0.108614587
 538   Q   :   -0.242489571   -0.046054612   -0.173133876
 539   Q   :   -0.037178882   -0.268296313   -0.089829951
 540   Q   :    0.097976514    0.231799251   -0.135470767
 541   Q   :   -0.066905505    0.032914629    0.222882612
 542   Q   :    0.178771157    0.054983399   -0.175495678
 543   Q   :   -0.269786670   -0.070117738   -0.029283353
 544   Q   :    0.096249886    0.015509939    0.199988862
 545   Q   :    0.100605034   -0.249096099   -0.095564184
 546   Q   :   -0.228251188    0.156938888   -0.098253708
 547   Q   :    0.126810787    0.100682881    0.202141088
 548   Q   :   -0.181054245    0.145018514   -0.136974525
 549   Q   :    0.038848715   -0.235608053   -0.016753799
 550   Q   :    0.151423869    0.107151031    0.148370460
 551   Q   :   -0.142026618   -0.216803553   -0.144350734
 552   Q   :   -0.122798924    0.257329678    0.027255533
 553   Q   :    0.266619171   -0.042221486    0.132991771
 554   Q   :   -0.206846771    0.159882428    0.045738981
 555   Q   :    0.256327110    0.027854718    0.082528767
 556   Q   :   -0.049975675   -0.192200576   -0.133547042
 557   Q   :    0.243576814   -0.033779739    0.171824643
 558   Q   :   -0.150821423   -0.195828352   -0.123410285
 559   Q   :   -0.090659250    0.232178483   -0.054249168
 560   Q   :    0.063296930    0.259172386   -0.079532445
 561   Q   :    0.106629145   -0.146953989    0.183187633
 562   Q   :   -0.169243536   -0.102799064   -0.119312020
 563   Q   :   -0.176779176    0.160887848   -0.092586385
 564   Q   :    0.046528505   -0.047660550    0.255503822
 565   Q   :    0.141018201   -0.113546456   -0.168692159
 566   Q   :    0.066530419    0.273022938   -0.002809468
 567   Q   :   -0.019260225   -0.174533224    0.226115101
 568   Q   :   -0.060968993   -0.092917768   -0.221043737
 569   Q   :   -0.115902438   -0.206037709   -0.149732332
 570   Q   :   -0.156365377    0.197452480    0.138428399
 571   Q   :    0.271977232    0.009991133    0.018646026
 572   Q   :    0.221728222   -0.047671158   -0.186759116
 573   Q   :   -0.236242049    0.033730049   -0.072255125
 574   Q   :    0.017548896    0.009819102    0.241513134
 575   Q   :    0.245338209   -0.202420073    0.002370671
 576   Q   :   -0.254392431   -0.094669400    0.012998490
 577   Q   :    0.012232743    0.298653056   -0.025360377
 578   Q   :    0.228917336    0.080971454    0.119955196
 579   Q   :   -0.027928289    0.006954418   -0.248859300
 580   Q   :   -0.196820674   -0.095068919    0.136853420
 581   Q   :   -0.121566831   -0.194281325   -0.213764901
 582   Q   :   -0.148041316    0.166378880    0.192866342
 583   Q   :    0.269906267    0.027412548    0.026954708
 584   Q   :    0.208483703   -0.170168270   -0.107090244
 585   Q   :    0.044533957    0.170283893    0.238461214
 586   Q   :   -0.249095911   -0.002679801   -0.130457717
 587   Q   :    0.189297548    0.120527656    0.182818945
 588   Q   :   -0.220030788   -0.171723915    0.073723262
 589   Q   :    0.025512583    0.052624340   -0.256033753
 590   Q   :    0.002734237   -0.204055216    0.217248681
 591   Q   :    0.229248153    0.184327296   -0.040398315
 592   Q   :   -0.227412725    0.021407143   -0.170854641
 593   Q   :    0.139653079    0.022832982    0.265170194
 594   Q   :   -0.277124257    0.010414697   -0.050562291
 595   Q   :    0.138069902   -0.032445389   -0.213217101
 596   Q   :    0.276331782   -0.063274448    0.116626764
 597   Q   :   -0.239624223   -0.140084304    0.159807049
 598   Q   :   -0.034552413    0.199725080   -0.265694037
 599   Q   :    0.257346341    0.043361933   -0.048962532
 600   Q   :   -0.206965264    0.097969631   -0.191366688
 601   Q   :   -0.052295448   -0.146198951    0.248483978
 602   Q   :   -0.130177661   -0.231421140   -0.099977532
 603   Q   :   -0.020989835    0.256211041   -0.120204444
 604   Q   :    0.150659227   -0.034466926    0.221643402
 605   Q   :    0.076208885    0.008313953   -0.228322332
 606   Q   :    0.079119793   -0.179585622    0.208780803
 607   Q   :   -0.146196956    0.172300991    0.018530854

Difference to translation invariance:
           :   -0.0002938739   -0.0007032705    0.0004583035

Difference to rotation invariance:
           :    0.0221647760   -0.0086749505   -0.0105646106

Norm of the cartesian gradient     ...    6.1512686541
RMS gradient                       ...    0.1441483655
MAX gradient                       ...    0.3437317183

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

Total SCF gradient time            ...      226.991 sec

One electron gradient       ....      27.294 sec  ( 12.0%)
RI-J Coulomb gradient       ....      11.608 sec  (  5.1%)
COSX gradient               ....     145.870 sec  ( 64.3%)
XC gradient                 ....      17.390 sec  (  7.7%)

Maximum memory used throughout the entire SCFGRAD-calculation: 837.9 MB

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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... final017.orca.gbw
Electron density                                ... final017.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.860451, 20.091165 21.454293)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.32704      -0.18579       0.50216
Nuclear contribution   :    -10.75151      -2.34230       6.23214
                        -----------------------------------------
Total Dipole Moment    :    -11.07855      -2.52809       6.73430
                        -----------------------------------------
Magnitude (a.u.)       :     13.20895
Magnitude (Debye)      :     33.57447



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002022     0.001268     0.001132 
Rotational constants in MHz :    60.611022    38.010187    33.930283 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     9.609548    -1.328013    -8.964887 
x,y,z [Debye]:    24.425531    -3.375540   -22.786932 

 

Timings for individual modules:

Sum of individual times         ...      937.681 sec (=  15.628 min)
GTO integral calculation        ...       13.747 sec (=   0.229 min)   1.5 %
SCF iterations                  ...      692.235 sec (=  11.537 min)  73.8 %
SCF Gradient evaluation         ...      231.700 sec (=   3.862 min)  24.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 15 minutes 45 seconds 740 msec
