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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final098.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  9.81  10.19  12  #1
| 28>   H  9.47  9.25  11.68  #2
| 29>   H  8.9  10.82  11.88  #3
| 30>   C  11.12  10.48  11.26  #4
| 31>   H  11.38  11.53  11.47  #5
| 32>   H  11.85  9.75  11.66  #6
| 33>   C  10.97  10.29  9.76  #7
| 34>   H  10.01  10.74  9.42  #8
| 35>   H  10.7  9.24  9.48  #9
| 36>   C  12.16  10.79  8.99  #10
| 37>   H  12.31  10.27  8.04  #11
| 38>   H  12.97  10.76  9.65  #12
| 39>   O  11.82  12.19  8.83  #13
| 40>   H  12.47  12.63  8.34  #14
| 41>   O  9.99  10.14  13.48  #15
| 42>   H  9.78  11.04  13.83  #16
| 43>   O  9.89  14.42  12.4  #17
| 44>   H  10.8  14.19  12.34  #18
| 45>   H  9.71  15.4  12.31  #19
| 46>   O  11  11.79  17.19  #20
| 47>   H  11.46  11.03  16.87  #21
| 48>   H  10.68  12.21  16.37  #22
| 49>   O  13.45  14.26  7.37  #23
| 50>   H  13.71  13.48  6.86  #24
| 51>   H  12.71  14.78  6.88  #25
| 52>   O  10.79  6.53  7.99  #26
| 53>   H  11.68  6.91  8.17  #27
| 54>   H  10.23  6.84  8.69  #28
| 55>   O  9.38  13.62  9.61  #29
| 56>   H  9.49  13.94  10.5  #30
| 57>   H  10.24  13.23  9.42  #31
| 58>   O  6.43  13.06  9.67  #32
| 59>   H  7.39  13.07  9.57  #33
| 60>   H  6.18  13.98  9.46  #34
| 61>   O  9.89  7.59  5.41  #35
| 62>   H  10.11  7.35  6.27  #36
| 63>   H  9.33  6.9  5.03  #37
| 64>   O  8.96  16.8  11.47  #38
| 65>   H  8.09  16.61  11.21  #39
| 66>   H  9.35  17.29  10.67  #40
| 67>   O  14.94  12.25  6.01  #41
| 68>   H  14.6  11.51  5.54  #42
| 69>   H  15.26  12.88  5.32  #43
| 70>   O  12.14  15.15  10.45  #44
| 71>   H  12.43  14.22  10.34  #45
| 72>   H  12.2  15.37  11.4  #46
| 73>   O  15.95  14.74  8.38  #47
| 74>   H  14.99  14.92  8.13  #48
| 75>   H  16  13.83  8.72  #49
| 76>   O  5.59  11.38  11.43  #50
| 77>   H  5.93  12.07  10.8  #51
| 78>   H  6.15  11.44  12.16  #52
| 79>   O  11.99  8.86  14.78  #53
| 80>   H  12.12  9.11  15.64  #54
| 81>   H  11.34  9.52  14.41  #55
| 82>   O  9.36  4.48  6.25  #56
| 83>   H  9.9  3.88  5.62  #57
| 84>   H  9.98  4.96  6.78  #58
| 85>   O  11.14  12.86  19.9  #59
| 86>   H  12.04  12.91  20.26  #60
| 87>   H  11.09  12.25  19.18  #61
| 88>   O  13.23  7.22  8.36  #62
| 89>   H  13.82  6.53  7.97  #63
| 90>   H  13.83  7.85  8.77  #64
| 91>   O  9.37  15.7  7.68  #65
| 92>   H  9.4  16.49  8.31  #66
| 93>   H  9.38  14.86  8.15  #67
| 94>   O  8.01  9.25  16.34  #68
| 95>   H  7.1  9.13  16.26  #69
| 96>   H  8.27  9.57  15.49  #70
| 97>   O  11.97  4.41  10.23  #71
| 98>   H  11.07  4.2  10.6  #72
| 99>   H  11.94  5.27  9.72  #73
|100>   O  11.56  16  6.15  #74
|101>   H  11.14  15.79  5.3  #75
|102>   H  10.87  16.14  6.84  #76
|103>   O  9.68  12.55  14.84  #77
|104>   H  9.76  13.2  14.1  #78
|105>   H  8.74  12.78  15.03  #79
|106>   O  8.85  6.89  10.51  #80
|107>   H  8.66  7.35  11.3  #81
|108>   H  8.67  6  10.87  #82
|109>   O  13.39  17.17  8.38  #83
|110>   H  12.83  17.34  7.55  #84
|111>   H  13.07  16.34  8.79  #85
|112>   O  7.43  7.99  8.22  #86
|113>   H  7.14  7.17  7.82  #87
|114>   H  7.93  7.53  8.93  #88
|115>   O  8.53  10.92  18.44  #89
|116>   H  8.25  10.21  17.82  #90
|117>   H  9.29  11.3  17.91  #91
|118>   O  12.58  13.22  12.64  #92
|119>   H  13.44  12.76  12.41  #93
|120>   H  12.85  13.6  13.47  #94
|121>   O  12.46  9.14  17.53  #95
|122>   H  12.98  9.9  17.85  #96
|123>   H  11.68  9.1  18.12  #97
|124>   O  13.8  11.55  18.09  #98
|125>   H  13.23  12.17  17.64  #99
|126>   H  14.67  11.48  17.74  #100
|127>   Q  0.6645  10.85$  1.99$  4.42$
|128>   Q  0.6645  11.42$  3.11$  3.68$
|129>   Q  -1.3290  11.22$  2.72$  4.38$
|130>   Q  0.6645  14.37$  7.92$  18.84$
|131>   Q  0.6645  15.33$  6.73$  18.68$
|132>   Q  -1.3290  14.94$  7.43$  18.45$
|133>   Q  0.6645  3.27$  10.05$  7.45$
|134>   Q  0.6645  4.08$  9.8$  8.82$
|135>   Q  -1.3290  3.38$  9.87$  8.29$
|136>   Q  0.6645  11.25$  17.74$  15.55$
|137>   Q  0.6645  10.95$  18.88$  14.56$
|138>   Q  -1.3290  11.1$  18.07$  14.8$
|139>   Q  0.6645  11.95$  3.49$  8.45$
|140>   Q  0.6645  12.42$  2.12$  8.12$
|141>   Q  -1.3290  12.15$  2.87$  7.91$
|142>   Q  0.6645  20.06$  10.18$  5.07$
|143>   Q  0.6645  19.72$  10.76$  3.58$
|144>   Q  -1.3290  19.72$  10.19$  4.28$
|145>   Q  0.6645  16.65$  5.28$  4.24$
|146>   Q  0.6645  15.8$  3.97$  4.48$
|147>   Q  -1.3290  16.26$  4.55$  4.03$
|148>   Q  0.6645  13.23$  8.25$  5.94$
|149>   Q  0.6645  13.03$  9.32$  4.86$
|150>   Q  -1.3290  13.35$  8.57$  5.17$
|151>   Q  0.6645  3.67$  14.59$  9.07$
|152>   Q  0.6645  3.61$  13.11$  8.41$
|153>   Q  -1.3290  3.83$  13.96$  8.5$
|154>   Q  0.6645  4.16$  10.48$  12.75$
|155>   Q  0.6645  2.63$  10.05$  12.49$
|156>   Q  -1.3290  3.46$  9.97$  12.79$
|157>   Q  0.6645  15.32$  2.07$  6.32$
|158>   Q  0.6645  13.98$  2.64$  5.98$
|159>   Q  -1.3290  14.61$  2.14$  5.9$
|160>   Q  0.6645  18.98$  7.23$  8.17$
|161>   Q  0.6645  18.09$  7.02$  6.87$
|162>   Q  -1.3290  18.82$  7.14$  7.32$
|163>   Q  0.6645  17.36$  15.35$  12.11$
|164>   Q  0.6645  18.75$  16.01$  12.55$
|165>   Q  -1.3290  18.13$  15.42$  12.53$
|166>   Q  0.6645  17.58$  19.58$  6.03$
|167>   Q  0.6645  16.93$  20.73$  5.29$
|168>   Q  -1.3290  16.99$  20.15$  5.89$
|169>   Q  0.6645  20.29$  14.9$  8.93$
|170>   Q  0.6645  18.99$  14.69$  8.16$
|171>   Q  -1.3290  19.46$  14.74$  8.85$
|172>   Q  0.6645  14.91$  17.76$  7.63$
|173>   Q  0.6645  15.86$  18.72$  6.98$
|174>   Q  -1.3290  15.66$  18.01$  7.38$
|175>   Q  0.6645  7.63$  11.56$  20.29$
|176>   Q  0.6645  7.35$  11.98$  21.77$
|177>   Q  -1.3290  7.15$  11.71$  21$
|178>   Q  0.6645  6.08$  8.74$  9.2$
|179>   Q  0.6645  5.75$  9.77$  10.4$
|180>   Q  -1.3290  5.6$  9.29$  9.72$
|181>   Q  0.6645  10.73$  14.58$  20.48$
|182>   Q  0.6645  9.98$  15.97$  20.77$
|183>   Q  -1.3290  10.61$  15.39$  20.78$
|184>   Q  0.6645  1.65$  7.93$  16.65$
|185>   Q  0.6645  2.54$  7.99$  15.38$
|186>   Q  -1.3290  1.98$  8.26$  15.91$
|187>   Q  0.6645  16.47$  17.53$  11.02$
|188>   Q  0.6645  15.42$  17.41$  12.12$
|189>   Q  -1.3290  15.84$  17.79$  11.51$
|190>   Q  0.6645  13.88$  11.1$  3.28$
|191>   Q  0.6645  12.51$  11.42$  3.57$
|192>   Q  -1.3290  13.23$  11.1$  3.76$
|193>   Q  0.6645  5.26$  17.65$  3.87$
|194>   Q  0.6645  6.37$  18.39$  4.48$
|195>   Q  -1.3290  5.93$  17.7$  4.36$
|196>   Q  0.6645  17.46$  17.9$  14.64$
|197>   Q  0.6645  16.13$  18.67$  14.51$
|198>   Q  -1.3290  16.65$  18.01$  14.71$
|199>   Q  0.6645  2.67$  15.62$  15.3$
|200>   Q  0.6645  1.4$  15.92$  15.95$
|201>   Q  -1.3290  2.2$  16.05$  15.8$
|202>   Q  0.6645  6.75$  12.13$  14.64$
|203>   Q  0.6645  6.24$  13.47$  15.34$
|204>   Q  -1.3290  6.82$  12.94$  14.96$
|205>   Q  0.6645  5.71$  13.28$  6.21$
|206>   Q  0.6645  6.01$  14.76$  6.01$
|207>   Q  -1.3290  5.97$  13.96$  5.77$
|208>   Q  0.6645  10.86$  10.67$  0.45$
|209>   Q  0.6645  10.37$  11.57$  -0.63$
|210>   Q  -1.3290  10.4$  11.28$  0.14$
|211>   Q  0.6645  4.04$  8.91$  4.98$
|212>   Q  0.6645  4.56$  10.25$  4.86$
|213>   Q  -1.3290  4.09$  9.67$  5.22$
|214>   Q  0.6645  4.15$  8.22$  13.69$
|215>   Q  0.6645  4.08$  6.76$  14$
|216>   Q  -1.3290  4.35$  7.52$  14.13$
|217>   Q  0.6645  14.37$  4.57$  16.41$
|218>   Q  0.6645  14.95$  3.27$  16.75$
|219>   Q  -1.3290  14.98$  4.07$  16.6$
|220>   Q  0.6645  13.56$  14.49$  18.59$
|221>   Q  0.6645  14.29$  15.29$  17.54$
|222>   Q  -1.3290  13.6$  14.89$  17.85$
|223>   Q  0.6645  16.6$  5.59$  9.99$
|224>   Q  0.6645  17.93$  5.3$  9.13$
|225>   Q  -1.3290  17.09$  5.33$  9.33$
|226>   Q  0.6645  6.32$  7.42$  13.4$
|227>   Q  0.6645  7.86$  7.34$  13.92$
|228>   Q  -1.3290  7.13$  7.64$  13.5$
|229>   Q  0.6645  10.46$  7.59$  15.11$
|230>   Q  0.6645  10.17$  6.15$  14.78$
|231>   Q  -1.3290  9.96$  6.92$  15.01$
|232>   Q  0.6645  11.6$  16.5$  0.43$
|233>   Q  0.6645  12.52$  17.1$  1.61$
|234>   Q  -1.3290  11.94$  17.12$  0.98$
|235>   Q  0.6645  15.96$  11.3$  9.81$
|236>   Q  0.6645  17.22$  12.11$  10.07$
|237>   Q  -1.3290  16.4$  12$  9.92$
|238>   Q  0.6645  9.58$  9.42$  19.29$
|239>   Q  0.6645  9.79$  7.96$  18.8$
|240>   Q  -1.3290  10.02$  8.74$  19.03$
|241>   Q  0.6645  8.34$  20.26$  11.62$
|242>   Q  0.6645  7.96$  20.8$  10.22$
|243>   Q  -1.3290  8.46$  20.46$  10.82$
|244>   Q  0.6645  6.63$  9.58$  13.61$
|245>   Q  0.6645  5.55$  10.7$  14.26$
|246>   Q  -1.3290  6.27$  10.37$  13.83$
|247>   Q  0.6645  4.54$  3.53$  13.72$
|248>   Q  0.6645  3.8$  4.07$  15.04$
|249>   Q  -1.3290  3.97$  3.53$  14.37$
|250>   Q  0.6645  10.37$  5.2$  20.55$
|251>   Q  0.6645  10.82$  3.83$  20.36$
|252>   Q  -1.3290  10.24$  4.4$  20.42$
|253>   Q  0.6645  8.94$  18.26$  15.56$
|254>   Q  0.6645  8.48$  19.48$  16.36$
|255>   Q  -1.3290  8.39$  18.85$  15.8$
|256>   Q  0.6645  13.57$  4.68$  21.15$
|257>   Q  0.6645  12.49$  4.95$  20.17$
|258>   Q  -1.3290  12.77$  4.74$  20.91$
|259>   Q  0.6645  10.78$  16.03$  17.41$
|260>   Q  0.6645  12.15$  16.26$  17.75$
|261>   Q  -1.3290  11.45$  16.47$  17.44$
|262>   Q  0.6645  3.04$  6.2$  10.23$
|263>   Q  0.6645  4.32$  7.05$  10.4$
|264>   Q  -1.3290  3.86$  6.34$  10.32$
|265>   Q  0.6645  12.69$  8.76$  0.7$
|266>   Q  0.6645  11.79$  8.39$  1.86$
|267>   Q  -1.3290  11.98$  8.8$  1.13$
|268>   Q  0.6645  0.93$  11.2$  15.97$
|269>   Q  0.6645  1.71$  10.34$  15$
|270>   Q  -1.3290  1.4$  11.03$  15.27$
|271>   Q  0.6645  9.73$  15.64$  3.33$
|272>   Q  0.6645  9.88$  14.22$  4.04$
|273>   Q  -1.3290  10.14$  14.98$  3.7$
|274>   Q  0.6645  6.06$  4.82$  12.06$
|275>   Q  0.6645  4.79$  5.37$  11.61$
|276>   Q  -1.3290  5.32$  5.14$  12.18$
|277>   Q  0.6645  5.32$  17.55$  15.47$
|278>   Q  0.6645  6.77$  17.48$  15.64$
|279>   Q  -1.3290  6.04$  17.17$  15.46$
|280>   Q  0.6645  14.23$  9.39$  20.56$
|281>   Q  0.6645  15.53$  10.06$  20.1$
|282>   Q  -1.3290  14.77$  10.03$  20.46$
|283>   Q  0.6645  14.62$  15.05$  1.38$
|284>   Q  0.6645  13.77$  13.78$  1.83$
|285>   Q  -1.3290  14.42$  14.23$  1.46$
|286>   Q  0.6645  7$  16.22$  7.23$
|287>   Q  0.6645  6.03$  16.83$  6.17$
|288>   Q  -1.3290  6.25$  16.42$  6.88$
|289>   Q  0.6645  6.21$  0.55$  8.69$
|290>   Q  0.6645  7.58$  1.06$  9.09$
|291>   Q  -1.3290  6.92$  0.57$  9.19$
|292>   Q  0.6645  5.47$  6.18$  15.83$
|293>   Q  0.6645  4.92$  5.75$  17.24$
|294>   Q  -1.3290  5.28$  5.65$  16.48$
|295>   Q  0.6645  11.44$  13.95$  2.51$
|296>   Q  0.6645  11.44$  12.79$  1.6$
|297>   Q  -1.3290  11.71$  13.22$  2.23$
|298>   Q  0.6645  3.24$  17.33$  10.51$
|299>   Q  0.6645  3.78$  17.82$  11.74$
|300>   Q  -1.3290  3.15$  17.57$  11.29$
|301>   Q  0.6645  8.79$  18.75$  9.15$
|302>   Q  0.6645  10.26$  18.67$  8.67$
|303>   Q  -1.3290  9.52$  18.35$  8.99$
|304>   Q  0.6645  18.82$  12.85$  5.11$
|305>   Q  0.6645  19.78$  14.04$  5.14$
|306>   Q  -1.3290  19.16$  13.56$  4.81$
|307>   Q  0.6645  3.04$  3.43$  10.02$
|308>   Q  0.6645  4.12$  2.55$  10.47$
|309>   Q  -1.3290  3.62$  2.88$  9.9$
|310>   Q  0.6645  12.94$  17.6$  12.01$
|311>   Q  0.6645  12.77$  17.15$  13.47$
|312>   Q  -1.3290  13.01$  17.09$  12.69$
|313>   Q  0.6645  7.63$  13.18$  4.9$
|314>   Q  0.6645  8.49$  11.97$  4.46$
|315>   Q  -1.3290  8.2$  12.75$  4.4$
|316>   Q  0.6645  15.37$  12.67$  12.96$
|317>   Q  0.6645  15.41$  12.38$  11.5$
|318>   Q  -1.3290  15.19$  12.22$  12.27$
|319>   Q  0.6645  6.35$  13.39$  17.32$
|320>   Q  0.6645  7.64$  12.68$  17.81$
|321>   Q  -1.3290  7.13$  13.35$  17.65$
|322>   Q  0.6645  18.43$  10.78$  15.3$
|323>   Q  0.6645  18.53$  9.56$  16.11$
|324>   Q  -1.3290  18.14$  10.08$  15.58$
|325>   Q  0.6645  15.09$  10.17$  12.48$
|326>   Q  0.6645  14.87$  8.75$  12.86$
|327>   Q  -1.3290  15.16$  9.36$  12.38$
|328>   Q  0.6645  4.76$  6.03$  4.38$
|329>   Q  0.6645  3.7$  6.95$  3.63$
|330>   Q  -1.3290  4.26$  6.74$  4.26$
|331>   Q  0.6645  11.61$  4.85$  17.99$
|332>   Q  0.6645  12.82$  5.81$  17.92$
|333>   Q  -1.3290  12.11$  5.47$  18.26$
|334>   Q  0.6645  8.26$  18.33$  12.99$
|335>   Q  0.6645  7.76$  19.3$  13.94$
|336>   Q  -1.3290  7.84$  19.01$  13.16$
|337>   Q  0.6645  16.68$  7.57$  4.54$
|338>   Q  0.6645  17.86$  7.06$  4.91$
|339>   Q  -1.3290  17.09$  7.03$  4.97$
|340>   Q  0.6645  3.85$  6.03$  7.57$
|341>   Q  0.6645  3.38$  6.45$  6.24$
|342>   Q  -1.3290  3.26$  6.1$  6.99$
|343>   Q  0.6645  20.47$  15.24$  10.83$
|344>   Q  0.6645  21.89$  14.9$  11.17$
|345>   Q  -1.3290  21.25$  15.4$  11.06$
|346>   Q  0.6645  15.71$  15.03$  10.45$
|347>   Q  0.6645  15.02$  15.18$  11.9$
|348>   Q  -1.3290  15.64$  15.14$  11.3$
|349>   Q  0.6645  12.1$  5.51$  2.39$
|350>   Q  0.6645  12.34$  4.57$  1.11$
|351>   Q  -1.3290  12.01$  4.81$  1.86$
|352>   Q  0.6645  17.37$  11.62$  17.59$
|353>   Q  0.6645  17.91$  12.99$  17.34$
|354>   Q  -1.3290  17.31$  12.45$  17.41$
|355>   Q  0.6645  4.24$  17.92$  8.65$
|356>   Q  0.6645  4.37$  16.53$  8.24$
|357>   Q  -1.3290  4.06$  17.11$  8.71$
|358>   Q  0.6645  2.83$  15.69$  12.98$
|359>   Q  0.6645  3.81$  14.56$  13.34$
|360>   Q  -1.3290  3.05$  14.91$  13.22$
|361>   Q  0.6645  13.12$  4.28$  14.99$
|362>   Q  0.6645  13.1$  5.83$  14.73$
|363>   Q  -1.3290  12.93$  5.08$  15.12$
|364>   Q  0.6645  12.4$  19.26$  8.68$
|365>   Q  0.6645  11.93$  20.54$  7.97$
|366>   Q  -1.3290  11.97$  19.71$  8.1$
|367>   Q  0.6645  18.79$  18.78$  12.18$
|368>   Q  0.6645  17.71$  17.91$  12.55$
|369>   Q  -1.3290  18.46$  18.18$  12.61$
|370>   Q  0.6645  12.79$  2.5$  17.7$
|371>   Q  0.6645  11.44$  2.15$  18.08$
|372>   Q  -1.3290  12.01$  2.65$  17.77$
|373>   Q  0.6645  6.27$  18.76$  12.61$
|374>   Q  0.6645  5.16$  19.71$  12.11$
|375>   Q  -1.3290  5.45$  18.98$  12.43$
|376>   Q  0.6645  12.8$  7.44$  3.82$
|377>   Q  0.6645  11.33$  7.17$  3.81$
|378>   Q  -1.3290  12.06$  7.22$  3.45$
|379>   Q  0.6645  3.31$  16.48$  17.36$
|380>   Q  0.6645  4.38$  17.23$  18.09$
|381>   Q  -1.3290  3.9$  16.56$  17.97$
|382>   Q  0.6645  1.89$  11.33$  8.92$
|383>   Q  0.6645  1.57$  12.67$  9.42$
|384>   Q  -1.3290  1.69$  12.12$  8.79$
|385>   Q  0.6645  17.92$  15.05$  5.82$
|386>   Q  0.6645  17.24$  14.99$  7.28$
|387>   Q  -1.3290  17.82$  15.23$  6.67$
|388>   Q  0.6645  7.82$  3.83$  10.35$
|389>   Q  0.6645  8.32$  4.14$  11.78$
|390>   Q  -1.3290  7.89$  4.25$  11.06$
|391>   Q  0.6645  6.17$  8.51$  20.79$
|392>   Q  0.6645  6.07$  9.98$  21.1$
|393>   Q  -1.3290  6.05$  9.18$  21.26$
|394>   Q  0.6645  1.87$  10.52$  3.41$
|395>   Q  0.6645  2.26$  10.18$  4.93$
|396>   Q  -1.3290  1.76$  10.39$  4.26$
|397>   Q  0.6645  5.52$  5.37$  8.87$
|398>   Q  0.6645  5.87$  4.62$  7.59$
|399>   Q  -1.3290  5.76$  5.3$  8.09$
|400>   Q  0.6645  15.73$  15.68$  4.7$
|401>   Q  0.6645  16.01$  16.91$  5.61$
|402>   Q  -1.3290  15.74$  16.53$  4.9$
|403>   Q  0.6645  15.11$  19.77$  13.03$
|404>   Q  0.6645  14.83$  20.89$  13.94$
|405>   Q  -1.3290  15.29$  20.24$  13.66$
|406>   Q  0.6645  8.2$  16.73$  18.2$
|407>   Q  0.6645  8.07$  15.21$  17.66$
|408>   Q  -1.3290  8.46$  15.95$  17.88$
|409>   Q  0.6645  4.57$  9.7$  16.58$
|410>   Q  0.6645  5.11$  10.09$  17.88$
|411>   Q  -1.3290  4.97$  9.55$  17.29$
|412>   Q  0.6645  13.93$  13.46$  21.75$
|413>   Q  0.6645  14.09$  12.18$  20.82$
|414>   Q  -1.3290  13.74$  12.9$  21.1$
|415>   Q  0.6645  7.91$  16.65$  2.6$
|416>   Q  0.6645  9$  16.74$  1.53$
|417>   Q  -1.3290  8.67$  16.86$  2.33$
|418>   Q  0.6645  18.34$  20.11$  10.33$
|419>   Q  0.6645  18.47$  18.85$  9.32$
|420>   Q  -1.3290  18.75$  19.43$  9.97$
|421>   Q  0.6645  7.86$  3.59$  17.49$
|422>   Q  0.6645  7.17$  4.63$  16.62$
|423>   Q  -1.3290  7.83$  4.3$  17.02$
|424>   Q  0.6645  13.11$  2.63$  13.23$
|425>   Q  0.6645  14.47$  3.08$  13.71$
|426>   Q  -1.3290  13.68$  2.79$  13.82$
|427>   Q  0.6645  16.1$  9.03$  15.82$
|428>   Q  0.6645  15.4$  7.9$  16.64$
|429>   Q  -1.3290  15.75$  8.26$  15.94$
|430>   Q  0.6645  15.05$  8.94$  4.08$
|431>   Q  0.6645  15.62$  9.24$  2.73$
|432>   Q  -1.3290  15.64$  8.92$  3.51$
|433>   Q  0.6645  9.32$  4.09$  15.69$
|434>   Q  0.6645  10.97$  4.18$  15.49$
|435>   Q  -1.3290  10.13$  3.97$  15.32$
|436>   Q  0.6645  6.35$  1.13$  11.06$
|437>   Q  0.6645  5.94$  1.6$  12.51$
|438>   Q  -1.3290  5.88$  1.51$  11.66$
|439>   Q  0.6645  10.16$  3.52$  13.39$
|440>   Q  0.6645  10.79$  3.06$  12.05$
|441>   Q  -1.3290  10.24$  3.46$  12.55$
|442>   Q  0.6645  7.79$  1.34$  14.19$
|443>   Q  0.6645  6.6$  1.83$  15.07$
|444>   Q  -1.3290  7$  1.63$  14.35$
|445>   Q  0.6645  5.05$  12.32$  19.41$
|446>   Q  0.6645  3.92$  12.69$  18.43$
|447>   Q  -1.3290  4.64$  12.25$  18.67$
|448>   Q  0.6645  13.63$  18.21$  10.33$
|449>   Q  0.6645  13.64$  19.55$  10.77$
|450>   Q  -1.3290  13.24$  18.87$  10.6$
|451>   Q  0.6645  4.4$  12.54$  15.52$
|452>   Q  0.6645  3.32$  11.49$  15.39$
|453>   Q  -1.3290  4.1$  11.78$  15.4$
|454>   Q  0.6645  16.79$  4.77$  14.01$
|455>   Q  0.6645  16.27$  3.87$  15.16$
|456>   Q  -1.3290  16.5$  4.05$  14.37$
|457>   Q  0.6645  17.98$  16.06$  1.99$
|458>   Q  0.6645  16.64$  15.58$  1.39$
|459>   Q  -1.3290  17.46$  15.52$  1.6$
|460>   Q  0.6645  19.13$  8.49$  12.68$
|461>   Q  0.6645  19.9$  7.34$  11.89$
|462>   Q  -1.3290  19.58$  7.77$  12.58$
|463>   Q  0.6645  14.7$  10.53$  0.7$
|464>   Q  0.6645  16.03$  10.98$  1.29$
|465>   Q  -1.3290  15.26$  10.65$  1.31$
|466>   Q  0.6645  15.9$  13.82$  3.22$
|467>   Q  0.6645  17.28$  14.1$  3.85$
|468>   Q  -1.3290  16.4$  14.03$  3.86$
|469>   Q  0.6645  5.84$  4.3$  2.77$
|470>   Q  0.6645  6.64$  5.44$  3.4$
|471>   Q  -1.3290  5.96$  4.92$  3.33$
|472>   Q  0.6645  8.85$  11.91$  1.32$
|473>   Q  0.6645  8.12$  12.44$  2.58$
|474>   Q  -1.3290  8.17$  12.17$  1.77$
|475>   Q  0.6645  16.59$  14.26$  14.76$
|476>   Q  0.6645  16.12$  12.94$  15.33$
|477>   Q  -1.3290  16.16$  13.55$  14.74$
|478>   Q  0.6645  18.18$  10.47$  13.08$
|479>   Q  0.6645  17.04$  9.64$  12.51$
|480>   Q  -1.3290  17.81$  9.96$  12.53$
|481>   Q  0.6645  18.35$  11.77$  1.54$
|482>   Q  0.6645  17.62$  12.25$  0.31$
|483>   Q  -1.3290  17.81$  11.7$  0.89$
|484>   Q  0.6645  17.48$  9.57$  19.51$
|485>   Q  0.6645  16.28$  9.18$  18.61$
|486>   Q  -1.3290  16.85$  9.73$  18.98$
|487>   Q  0.6645  8.41$  7.01$  2.84$
|488>   Q  0.6645  8.79$  5.55$  2.63$
|489>   Q  -1.3290  8.55$  6.21$  3.08$
|490>   Q  0.6645  6.36$  11.52$  3.5$
|491>   Q  0.6645  6.66$  10.87$  4.88$
|492>   Q  -1.3290  6.31$  10.93$  4.11$
|493>   Q  0.6645  18.77$  12.76$  13.54$
|494>   Q  0.6645  20.15$  12.14$  13.78$
|495>   Q  -1.3290  19.32$  12.17$  13.77$
|496>   Q  0.6645  11.24$  19.43$  19.36$
|497>   Q  0.6645  11.3$  18.56$  18.19$
|498>   Q  -1.3290  11.12$  19.27$  18.54$
|499>   Q  0.6645  22.01$  13.76$  13.91$
|500>   Q  0.6645  22.42$  12.34$  14.21$
|501>   Q  -1.3290  21.95$  12.95$  13.85$
|502>   Q  0.6645  20.02$  4.06$  9.44$
|503>   Q  0.6645  19.33$  4.78$  10.66$
|504>   Q  -1.3290  19.7$  4.72$  9.89$
|505>   Q  0.6645  8.7$  10.54$  6.44$
|506>   Q  0.6645  9.04$  9.55$  5.38$
|507>   Q  -1.3290  8.81$  10.31$  5.66$
|508>   Q  0.6645  10.27$  20.71$  10.57$
|509>   Q  0.6645  11.81$  20.32$  10.67$
|510>   Q  -1.3290  11.11$  20.81$  10.79$
|511>   Q  0.6645  15.6$  5.25$  7.69$
|512>   Q  0.6645  15.51$  6.07$  6.35$
|513>   Q  -1.3290  15.21$  5.57$  7$
|514>   Q  0.6645  13.24$  7.96$  14.16$
|515>   Q  0.6645  14.63$  7.57$  14.5$
|516>   Q  -1.3290  13.95$  7.56$  14.02$
|517>   Q  0.6645  20.76$  9.62$  9.06$
|518>   Q  0.6645  20.04$  10.65$  10.04$
|519>   Q  -1.3290  20.51$  9.94$  9.82$
|520>   Q  0.6645  5.22$  6.95$  19.17$
|521>   Q  0.6645  4.55$  7.79$  18.11$
|522>   Q  -1.3290  4.57$  7.23$  18.71$
|523>   Q  0.6645  16.21$  8.48$  9.14$
|524>   Q  0.6645  15.28$  8.93$  10.29$
|525>   Q  -1.3290  15.53$  8.83$  9.48$
|526>   Q  0.6645  2.19$  6.82$  12.37$
|527>   Q  0.6645  2.3$  5.32$  12.82$
|528>   Q  -1.3290  2.24$  6.17$  12.91$
|529>   Q  0.6645  5.53$  16.56$  10.08$
|530>   Q  0.6645  5.96$  15.57$  11.09$
|531>   Q  -1.3290  6.1$  16.04$  10.42$
|532>   Q  0.6645  7.3$  6.9$  19.24$
|533>   Q  0.6645  6.98$  6.13$  20.56$
|534>   Q  -1.3290  6.81$  6.71$  19.93$
|535>   Q  0.6645  9.8$  0.18$  14.54$
|536>   Q  0.6645  10.19$  1.61$  15.1$
|537>   Q  -1.3290  9.68$  0.99$  14.79$
|538>   Q  0.6645  11.64$  0.7$  11.5$
|539>   Q  0.6645  12.83$  1.66$  11.2$
|540>   Q  -1.3290  12.08$  1.43$  11.5$
|541>   Q  0.6645  6.3$  3.89$  4.98$
|542>   Q  0.6645  7.7$  4.08$  5.79$
|543>   Q  -1.3290  6.85$  3.79$  5.65$
|544>   Q  0.6645  15.24$  6.93$  1.95$
|545>   Q  0.6645  16.4$  7.37$  1.02$
|546>   Q  -1.3290  15.62$  7.1$  1.2$
|547>   Q  0.6645  0.06$  9.78$  11.37$
|548>   Q  0.6645  0.02$  9.38$  12.86$
|549>   Q  -1.3290  0.38$  9.61$  12.16$
|550>   Q  0.6645  12.34$  19.96$  5.74$
|551>   Q  0.6645  11.43$  21.33$  5.78$
|552>   Q  -1.3290  11.91$  20.66$  5.41$
|553>   Q  0.6645  19.2$  8.84$  9.66$
|554>   Q  0.6645  18.41$  8.23$  10.63$
|555>   Q  -1.3290  18.64$  8.3$  9.88$
|556>   Q  0.6645  1.98$  8.19$  8.68$
|557>   Q  0.6645  2.01$  6.79$  8.2$
|558>   Q  -1.3290  1.84$  7.41$  8.74$
|559>   Q  0.6645  6.94$  9.09$  3.14$
|560>   Q  0.6645  7.6$  8.98$  1.67$
|561>   Q  -1.3290  7.48$  8.76$  2.5$
|562>   Q  0.6645  9.76$  2.39$  8.98$
|563>   Q  0.6645  8.71$  3.14$  8.1$
|564>   Q  -1.3290  9.03$  2.81$  8.81$
|565>   Q  0.6645  17.37$  7.11$  15.45$
|566>   Q  0.6645  18.67$  7.08$  14.72$
|567>   Q  -1.3290  17.99$  6.74$  15.05$
|568>   Q  0.6645  12.01$  16.42$  20.28$
|569>   Q  0.6645  13.58$  16.4$  20.03$
|570>   Q  -1.3290  12.78$  16.72$  20.04$
|571>   Q  0.6645  14.75$  19.93$  4.08$
|572>   Q  0.6645  14.1$  20.75$  3.04$
|573>   Q  -1.3290  14.76$  20.43$  3.4$
|574>   Q  0.6645  17.23$  5.02$  12.12$
|575>   Q  0.6645  17.51$  6.4$  13.03$
|576>   Q  -1.3290  17.09$  5.85$  12.51$
|577>   Q  0.6645  2.05$  13.92$  18.76$
|578>   Q  0.6645  1.54$  12.83$  17.81$
|579>   Q  -1.3290  2.11$  13.35$  18.15$
|580>   Q  0.6645  13.64$  4.7$  11.19$
|581>   Q  0.6645  14.92$  5.31$  11.93$
|582>   Q  -1.3290  14.45$  4.73$  11.51$
|583>   Q  0.6645  1.97$  14.02$  6.02$
|584>   Q  0.6645  3.18$  14.46$  6.61$
|585>   Q  -1.3290  2.6$  14.5$  6.02$
|586>   Q  0.6645  5.82$  16.1$  13.6$
|587>   Q  0.6645  6.3$  14.61$  13.71$
|588>   Q  -1.3290  5.89$  15.26$  13.37$
|589>   Q  0.6645  10.45$  19.76$  3.73$
|590>   Q  0.6645  9.87$  18.73$  2.65$
|591>   Q  -1.3290  9.93$  19.47$  3.1$
|592>   Q  0.6645  5.01$  15.07$  16.54$
|593>   Q  0.6645  4.09$  14$  16.86$
|594>   Q  -1.3290  4.67$  14.33$  16.41$
|595>   Q  0.6645  8.69$  7.25$  17$
|596>   Q  0.6645  8.54$  6$  17.85$
|597>   Q  -1.3290  8.66$  6.83$  17.74$
|598>   Q  0.6645  13.13$  14.49$  16.03$
|599>   Q  0.6645  14.34$  14.68$  15.1$
|600>   Q  -1.3290  13.53$  14.53$  15.3$
|601>   Q  0.6645  19.14$  13$  10.19$
|602>   Q  0.6645  19.06$  12.24$  11.49$
|603>   Q  -1.3290  19.1$  12.33$  10.65$
|604>   Q  0.6645  10.72$  1.67$  6.6$
|605>   Q  0.6645  9.39$  0.83$  6.17$
|606>   Q  -1.3290  10.28$  0.96$  6.37$
|607>   Q  0.6645  17.04$  17.31$  8.54$
|608>   Q  0.6645  18.08$  16.27$  9.15$
|609>   Q  -1.3290  17.69$  17.04$  9.05$
|610>   Q  0.6645  20.53$  8.43$  7.16$
|611>   Q  0.6645  21.98$  8.11$  7.6$
|612>   Q  -1.3290  21.32$  8.61$  7.39$
|613>   Q  0.6645  19.34$  18.33$  5.8$
|614>   Q  0.6645  18.4$  17.11$  6.22$
|615>   Q  -1.3290  18.67$  17.8$  5.74$
|616>   Q  0.6645  15.96$  16.7$  16.39$
|617>   Q  0.6645  16.23$  16.06$  17.72$
|618>   Q  -1.3290  15.95$  16.09$  16.92$
|619>   Q  0.6645  12.68$  17.58$  5.26$
|620>   Q  0.6645  14.18$  17.65$  4.99$
|621>   Q  -1.3290  13.41$  17.95$  5.16$
|622>   Q  0.6645  15.59$  20.83$  10.03$
|623>   Q  0.6645  15.02$  21.8$  10.96$
|624>   Q  -1.3290  15.04$  21.08$  10.58$
|625>   Q  0.6645  10.33$  7.67$  0.18$
|626>   Q  0.6645  10.36$  6.42$  0.93$
|627>   Q  -1.3290  10.06$  6.93$  0.38$
|628>   Q  0.6645  15.13$  16.73$  2.91$
|629>   Q  0.6645  15$  17.53$  1.52$
|630>   Q  -1.3290  14.87$  16.9$  2.11$
|631>   Q  0.6645  17.98$  2.66$  11.2$
|632>   Q  0.6645  18.32$  3.16$  12.57$
|633>   Q  -1.3290  18.18$  3.26$  11.76$
|634>   Q  0.6645  6.13$  11.92$  8.03$
|635>   Q  0.6645  5.74$  10.58$  7.63$
|636>   Q  -1.3290  5.94$  11.34$  7.47$
|637>   Q  0.6645  18$  10.61$  5.5$
|638>   Q  0.6645  16.98$  11.63$  6.07$
|639>   Q  -1.3290  17.74$  11.28$  5.97$
|640>   Q  0.6645  4.86$  15.34$  19.28$
|641>   Q  0.6645  6.09$  14.51$  19.49$
|642>   Q  -1.3290  5.36$  14.85$  19.73$
|643>   Q  0.6645  14.48$  7.19$  21.56$
|644>   Q  0.6645  13.01$  7.02$  20.92$
|645>   Q  -1.3290  13.73$  7.43$  21.15$
|646>   Q  0.6645  1.94$  13.83$  11.91$
|647>   Q  0.6645  0.68$  13$  11.96$
|648>   Q  -1.3290  1.28$  13.46$  11.57$
|649>   Q  0.6645  5.26$  14.35$  3.88$
|650>   Q  0.6645  4.18$  14.94$  2.95$
|651>   Q  -1.3290  4.93$  14.61$  3.12$
|652>   Q  0.6645  14.53$  2.98$  10.71$
|653>   Q  0.6645  14.08$  1.98$  9.65$
|654>   Q  -1.3290  14.43$  2.2$  10.37$
|655> *
|656> 
|657>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      9.810000   10.190000   12.000000
  H      9.470000    9.250000   11.680000
  H      8.900000   10.820000   11.880000
  C     11.120000   10.480000   11.260000
  H     11.380000   11.530000   11.470000
  H     11.850000    9.750000   11.660000
  C     10.970000   10.290000    9.760000
  H     10.010000   10.740000    9.420000
  H     10.700000    9.240000    9.480000
  C     12.160000   10.790000    8.990000
  H     12.310000   10.270000    8.040000
  H     12.970000   10.760000    9.650000
  O     11.820000   12.190000    8.830000
  H     12.470000   12.630000    8.340000
  O      9.990000   10.140000   13.480000
  H      9.780000   11.040000   13.830000
  O      9.890000   14.420000   12.400000
  H     10.800000   14.190000   12.340000
  H      9.710000   15.400000   12.310000
  O     11.000000   11.790000   17.190000
  H     11.460000   11.030000   16.870000
  H     10.680000   12.210000   16.370000
  O     13.450000   14.260000    7.370000
  H     13.710000   13.480000    6.860000
  H     12.710000   14.780000    6.880000
  O     10.790000    6.530000    7.990000
  H     11.680000    6.910000    8.170000
  H     10.230000    6.840000    8.690000
  O      9.380000   13.620000    9.610000
  H      9.490000   13.940000   10.500000
  H     10.240000   13.230000    9.420000
  O      6.430000   13.060000    9.670000
  H      7.390000   13.070000    9.570000
  H      6.180000   13.980000    9.460000
  O      9.890000    7.590000    5.410000
  H     10.110000    7.350000    6.270000
  H      9.330000    6.900000    5.030000
  O      8.960000   16.800000   11.470000
  H      8.090000   16.610000   11.210000
  H      9.350000   17.290000   10.670000
  O     14.940000   12.250000    6.010000
  H     14.600000   11.510000    5.540000
  H     15.260000   12.880000    5.320000
  O     12.140000   15.150000   10.450000
  H     12.430000   14.220000   10.340000
  H     12.200000   15.370000   11.400000
  O     15.950000   14.740000    8.380000
  H     14.990000   14.920000    8.130000
  H     16.000000   13.830000    8.720000
  O      5.590000   11.380000   11.430000
  H      5.930000   12.070000   10.800000
  H      6.150000   11.440000   12.160000
  O     11.990000    8.860000   14.780000
  H     12.120000    9.110000   15.640000
  H     11.340000    9.520000   14.410000
  O      9.360000    4.480000    6.250000
  H      9.900000    3.880000    5.620000
  H      9.980000    4.960000    6.780000
  O     11.140000   12.860000   19.900000
  H     12.040000   12.910000   20.260000
  H     11.090000   12.250000   19.180000
  O     13.230000    7.220000    8.360000
  H     13.820000    6.530000    7.970000
  H     13.830000    7.850000    8.770000
  O      9.370000   15.700000    7.680000
  H      9.400000   16.490000    8.310000
  H      9.380000   14.860000    8.150000
  O      8.010000    9.250000   16.340000
  H      7.100000    9.130000   16.260000
  H      8.270000    9.570000   15.490000
  O     11.970000    4.410000   10.230000
  H     11.070000    4.200000   10.600000
  H     11.940000    5.270000    9.720000
  O     11.560000   16.000000    6.150000
  H     11.140000   15.790000    5.300000
  H     10.870000   16.140000    6.840000
  O      9.680000   12.550000   14.840000
  H      9.760000   13.200000   14.100000
  H      8.740000   12.780000   15.030000
  O      8.850000    6.890000   10.510000
  H      8.660000    7.350000   11.300000
  H      8.670000    6.000000   10.870000
  O     13.390000   17.170000    8.380000
  H     12.830000   17.340000    7.550000
  H     13.070000   16.340000    8.790000
  O      7.430000    7.990000    8.220000
  H      7.140000    7.170000    7.820000
  H      7.930000    7.530000    8.930000
  O      8.530000   10.920000   18.440000
  H      8.250000   10.210000   17.820000
  H      9.290000   11.300000   17.910000
  O     12.580000   13.220000   12.640000
  H     13.440000   12.760000   12.410000
  H     12.850000   13.600000   13.470000
  O     12.460000    9.140000   17.530000
  H     12.980000    9.900000   17.850000
  H     11.680000    9.100000   18.120000
  O     13.800000   11.550000   18.090000
  H     13.230000   12.170000   17.640000
  H     14.670000   11.480000   17.740000
  Q     10.850000    1.990000    4.420000
  Q     11.420000    3.110000    3.680000
  Q     11.220000    2.720000    4.380000
  Q     14.370000    7.920000   18.840000
  Q     15.330000    6.730000   18.680000
  Q     14.940000    7.430000   18.450000
  Q      3.270000   10.050000    7.450000
  Q      4.080000    9.800000    8.820000
  Q      3.380000    9.870000    8.290000
  Q     11.250000   17.740000   15.550000
  Q     10.950000   18.880000   14.560000
  Q     11.100000   18.070000   14.800000
  Q     11.950000    3.490000    8.450000
  Q     12.420000    2.120000    8.120000
  Q     12.150000    2.870000    7.910000
  Q     20.060000   10.180000    5.070000
  Q     19.720000   10.760000    3.580000
  Q     19.720000   10.190000    4.280000
  Q     16.650000    5.280000    4.240000
  Q     15.800000    3.970000    4.480000
  Q     16.260000    4.550000    4.030000
  Q     13.230000    8.250000    5.940000
  Q     13.030000    9.320000    4.860000
  Q     13.350000    8.570000    5.170000
  Q      3.670000   14.590000    9.070000
  Q      3.610000   13.110000    8.410000
  Q      3.830000   13.960000    8.500000
  Q      4.160000   10.480000   12.750000
  Q      2.630000   10.050000   12.490000
  Q      3.460000    9.970000   12.790000
  Q     15.320000    2.070000    6.320000
  Q     13.980000    2.640000    5.980000
  Q     14.610000    2.140000    5.900000
  Q     18.980000    7.230000    8.170000
  Q     18.090000    7.020000    6.870000
  Q     18.820000    7.140000    7.320000
  Q     17.360000   15.350000   12.110000
  Q     18.750000   16.010000   12.550000
  Q     18.130000   15.420000   12.530000
  Q     17.580000   19.580000    6.030000
  Q     16.930000   20.730000    5.290000
  Q     16.990000   20.150000    5.890000
  Q     20.290000   14.900000    8.930000
  Q     18.990000   14.690000    8.160000
  Q     19.460000   14.740000    8.850000
  Q     14.910000   17.760000    7.630000
  Q     15.860000   18.720000    6.980000
  Q     15.660000   18.010000    7.380000
  Q      7.630000   11.560000   20.290000
  Q      7.350000   11.980000   21.770000
  Q      7.150000   11.710000   21.000000
  Q      6.080000    8.740000    9.200000
  Q      5.750000    9.770000   10.400000
  Q      5.600000    9.290000    9.720000
  Q     10.730000   14.580000   20.480000
  Q      9.980000   15.970000   20.770000
  Q     10.610000   15.390000   20.780000
  Q      1.650000    7.930000   16.650000
  Q      2.540000    7.990000   15.380000
  Q      1.980000    8.260000   15.910000
  Q     16.470000   17.530000   11.020000
  Q     15.420000   17.410000   12.120000
  Q     15.840000   17.790000   11.510000
  Q     13.880000   11.100000    3.280000
  Q     12.510000   11.420000    3.570000
  Q     13.230000   11.100000    3.760000
  Q      5.260000   17.650000    3.870000
  Q      6.370000   18.390000    4.480000
  Q      5.930000   17.700000    4.360000
  Q     17.460000   17.900000   14.640000
  Q     16.130000   18.670000   14.510000
  Q     16.650000   18.010000   14.710000
  Q      2.670000   15.620000   15.300000
  Q      1.400000   15.920000   15.950000
  Q      2.200000   16.050000   15.800000
  Q      6.750000   12.130000   14.640000
  Q      6.240000   13.470000   15.340000
  Q      6.820000   12.940000   14.960000
  Q      5.710000   13.280000    6.210000
  Q      6.010000   14.760000    6.010000
  Q      5.970000   13.960000    5.770000
  Q     10.860000   10.670000    0.450000
  Q     10.370000   11.570000   -0.630000
  Q     10.400000   11.280000    0.140000
  Q      4.040000    8.910000    4.980000
  Q      4.560000   10.250000    4.860000
  Q      4.090000    9.670000    5.220000
  Q      4.150000    8.220000   13.690000
  Q      4.080000    6.760000   14.000000
  Q      4.350000    7.520000   14.130000
  Q     14.370000    4.570000   16.410000
  Q     14.950000    3.270000   16.750000
  Q     14.980000    4.070000   16.600000
  Q     13.560000   14.490000   18.590000
  Q     14.290000   15.290000   17.540000
  Q     13.600000   14.890000   17.850000
  Q     16.600000    5.590000    9.990000
  Q     17.930000    5.300000    9.130000
  Q     17.090000    5.330000    9.330000
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  Q      7.860000    7.340000   13.920000
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  Q     12.820000    5.810000   17.920000
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  Q      8.260000   18.330000   12.990000
  Q      7.760000   19.300000   13.940000
  Q      7.840000   19.010000   13.160000
  Q     16.680000    7.570000    4.540000
  Q     17.860000    7.060000    4.910000
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  Q      4.370000   16.530000    8.240000
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  Q     18.750000   19.430000    9.970000
  Q      7.860000    3.590000   17.490000
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  Q     14.430000    2.200000   10.370000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   18.538213   19.256309   22.676714
   1 H     1.0000    0     1.008   17.895706   17.479967   22.072001
   2 H     1.0000    0     1.008   16.818563   20.446837   22.449946
   3 C     6.0000    0    12.011   21.013755   19.804330   21.278316
   4 H     1.0000    0     1.008   21.505083   21.788542   21.675159
   5 H     1.0000    0     1.008   22.393255   18.424830   22.034207
   6 C     6.0000    0    12.011   20.730296   19.445282   18.443727
   7 H     1.0000    0     1.008   18.916159   20.295659   17.801220
   8 H     1.0000    0     1.008   20.220070   17.461069   17.914604
   9 C     6.0000    0    12.011   22.979070   20.390145   16.988638
  10 H     1.0000    0     1.008   23.262529   19.407487   15.193398
  11 H     1.0000    0     1.008   24.509748   20.333453   18.235857
  12 O     8.0000    0    15.999   22.336563   23.035762   16.686282
  13 H     1.0000    0     1.008   23.564885   23.867241   15.760316
  14 O     8.0000    0    15.999   18.878364   19.161823   25.473508
  15 H     1.0000    0     1.008   18.481522   20.862577   26.134912
  16 O     8.0000    0    15.999   18.689391   27.249851   23.432604
  17 H     1.0000    0     1.008   20.409042   26.815214   23.319220
  18 H     1.0000    0     1.008   18.349241   29.101782   23.262529
  19 O     8.0000    0    15.999   20.786987   22.279871   32.484392
  20 H     1.0000    0     1.008   21.656261   20.843679   31.879680
  21 H     1.0000    0     1.008   20.182275   23.073556   30.934817
  22 O     8.0000    0    15.999   25.416817   26.947495   13.927282
  23 H     1.0000    0     1.008   25.908145   25.473508   12.963521
  24 H     1.0000    0     1.008   24.018419   27.930152   13.001316
  25 O     8.0000    0    15.999   20.390145   12.339912   15.098912
  26 H     1.0000    0     1.008   22.072001   13.058008   15.439063
  27 H     1.0000    0     1.008   19.331898   12.925727   16.421720
  28 O     8.0000    0    15.999   17.725631   25.738070   18.160268
  29 H     1.0000    0     1.008   17.933501   26.342782   19.842124
  30 H     1.0000    0     1.008   19.350796   25.001077   17.801220
  31 O     8.0000    0    15.999   12.150939   24.679823   18.273652
  32 H     1.0000    0     1.008   13.965076   24.698721   18.084679
  33 H     1.0000    0     1.008   11.678508   26.418371   17.876809
  34 O     8.0000    0    15.999   18.689391   14.343021   10.223418
  35 H     1.0000    0     1.008   19.105131   13.889487   11.848583
  36 H     1.0000    0     1.008   17.631145   13.039110    9.505322
  37 O     8.0000    0    15.999   16.931946   31.747399   21.675159
  38 H     1.0000    0     1.008   15.287884   31.388351   21.183830
  39 H     1.0000    0     1.008   17.668939   32.673365   20.163378
  40 O     8.0000    0    15.999   28.232508   23.149145   11.357254
  41 H     1.0000    0     1.008   27.590002   21.750748   10.469083
  42 H     1.0000    0     1.008   28.837221   24.339673   10.053343
  43 O     8.0000    0    15.999   22.941275   28.629351   19.747638
  44 H     1.0000    0     1.008   23.489296   26.871906   19.539768
  45 H     1.0000    0     1.008   23.054659   29.045091   21.542878
  46 O     8.0000    0    15.999   30.141132   27.854563   15.835905
  47 H     1.0000    0     1.008   28.326995   28.194714   15.363473
  48 H     1.0000    0     1.008   30.235618   26.134912   16.478412
  49 O     8.0000    0    15.999   10.563569   21.505083   21.599570
  50 H     1.0000    0     1.008   11.206076   22.808994   20.409042
  51 H     1.0000    0     1.008   11.621816   21.618467   22.979070
  52 O     8.0000    0    15.999   22.657816   16.742974   27.930152
  53 H     1.0000    0     1.008   22.903481   17.215405   29.555317
  54 H     1.0000    0     1.008   21.429494   17.990193   27.230954
  55 O     8.0000    0    15.999   17.687837    8.465973   11.810788
  56 H     1.0000    0     1.008   18.708289    7.332137   10.620261
  57 H     1.0000    0     1.008   18.859467    9.373042   12.812343
  58 O     8.0000    0    15.999   21.051549   24.301878   37.605550
  59 H     1.0000    0     1.008   22.752303   24.396364   38.285851
  60 H     1.0000    0     1.008   20.957063   23.149145   36.244947
  61 O     8.0000    0    15.999   25.001077   13.643823   15.798110
  62 H     1.0000    0     1.008   26.116015   12.339912   15.061117
  63 H     1.0000    0     1.008   26.134912   14.834350   16.572898
  64 O     8.0000    0    15.999   17.706734   29.668700   14.513097
  65 H     1.0000    0     1.008   17.763426   31.161584   15.703624
  66 H     1.0000    0     1.008   17.725631   28.081330   15.401268
  67 O     8.0000    0    15.999   15.136706   17.479967   30.878125
  68 H     1.0000    0     1.008   13.417056   17.253200   30.726947
  69 H     1.0000    0     1.008   15.628035   18.084679   29.271858
  70 O     8.0000    0    15.999   22.620022    8.333692   19.331898
  71 H     1.0000    0     1.008   20.919268    7.936850   20.031097
  72 H     1.0000    0     1.008   22.563330    9.958857   18.368138
  73 O     8.0000    0    15.999   21.845234   30.235618   11.621816
  74 H     1.0000    0     1.008   21.051549   29.838776   10.015549
  75 H     1.0000    0     1.008   20.541323   30.500180   12.925727
  76 O     8.0000    0    15.999   18.292549   23.716063   28.043536
  77 H     1.0000    0     1.008   18.443727   24.944385   26.645138
  78 H     1.0000    0     1.008   16.516206   24.150700   28.402584
  79 O     8.0000    0    15.999   16.724076   13.020213   19.861022
  80 H     1.0000    0     1.008   16.365028   13.889487   21.353905
  81 H     1.0000    0     1.008   16.383926   11.338357   20.541323
  82 O     8.0000    0    15.999   25.303433   32.446598   15.835905
  83 H     1.0000    0     1.008   24.245186   32.767851   14.267432
  84 H     1.0000    0     1.008   24.698721   30.878125   16.610693
  85 O     8.0000    0    15.999   14.040665   15.098912   15.533549
  86 H     1.0000    0     1.008   13.492645   13.549336   14.777658
  87 H     1.0000    0     1.008   14.985528   14.229638   16.875254
  88 O     8.0000    0    15.999   16.119364   20.635809   34.846550
  89 H     1.0000    0     1.008   15.590241   19.294104   33.674920
  90 H     1.0000    0     1.008   17.555556   21.353905   33.844995
  91 O     8.0000    0    15.999   23.772755   24.982179   23.886138
  92 H     1.0000    0     1.008   25.397919   24.112905   23.451501
  93 H     1.0000    0     1.008   24.282981   25.700275   25.454611
  94 O     8.0000    0    15.999   23.545988   17.272097   33.126899
  95 H     1.0000    0     1.008   24.528645   18.708289   33.731611
  96 H     1.0000    0     1.008   22.072001   17.196508   34.241838
  97 O     8.0000    0    15.999   26.078221   21.826337   34.185146
  98 H     1.0000    0     1.008   25.001077   22.997967   33.334769
  99 H     1.0000    0     1.008   27.722282   21.694056   33.523742
 100 Q     0.6645    0     0.000   20.503529    3.760555    8.352590
 101 Q     0.6645    0     0.000   21.580672    5.877048    6.954192
 102 Q    -1.3290    0     0.000   21.202727    5.140055    8.277000
 103 Q     0.6645    0     0.000   27.155365   14.966631   35.602440
 104 Q     0.6645    0     0.000   28.969502   12.717857   35.300084
 105 Q    -1.3290    0     0.000   28.232508   14.040665   34.865447
 106 Q     0.6645    0     0.000    6.179404   18.991748   14.078460
 107 Q     0.6645    0     0.000    7.710083   18.519316   16.667385
 108 Q    -1.3290    0     0.000    6.387274   18.651597   15.665830
 109 Q     0.6645    0     0.000   21.259419   33.523742   29.385241
 110 Q     0.6645    0     0.000   20.692501   35.678029   27.514413
 111 Q    -1.3290    0     0.000   20.975960   34.147351   27.967947
 112 Q     0.6645    0     0.000   22.582227    6.595144   15.968186
 113 Q     0.6645    0     0.000   23.470399    4.006219   15.344576
 114 Q    -1.3290    0     0.000   22.960173    5.423514   14.947734
 115 Q     0.6645    0     0.000   37.907906   19.237412    9.580911
 116 Q     0.6645    0     0.000   37.265399   20.333453    6.765220
 117 Q    -1.3290    0     0.000   37.265399   19.256309    8.088028
 118 Q     0.6645    0     0.000   31.463940    9.977754    8.012439
 119 Q     0.6645    0     0.000   29.857673    7.502213    8.465973
 120 Q    -1.3290    0     0.000   30.726947    8.598254    7.615596
 121 Q     0.6645    0     0.000   25.001077   15.590241   11.224973
 122 Q     0.6645    0     0.000   24.623132   17.612248    9.184069
 123 Q    -1.3290    0     0.000   25.227844   16.194953    9.769884
 124 Q     0.6645    0     0.000    6.935295   27.571104   17.139816
 125 Q     0.6645    0     0.000    6.821911   24.774310   15.892597
 126 Q    -1.3290    0     0.000    7.237651   26.380577   16.062672
 127 Q     0.6645    0     0.000    7.861261   19.804330   24.094008
 128 Q     0.6645    0     0.000    4.969980   18.991748   23.602679
 129 Q    -1.3290    0     0.000    6.538452   18.840570   24.169597
 130 Q     0.6645    0     0.000   28.950604    3.911733   11.943069
 131 Q     0.6645    0     0.000   26.418371    4.988877   11.300562
 132 Q    -1.3290    0     0.000   27.608899    4.044014   11.149384
 133 Q     0.6645    0     0.000   35.867002   13.662720   15.439063
 134 Q     0.6645    0     0.000   34.185146   13.265877   12.982419
 135 Q    -1.3290    0     0.000   35.564646   13.492645   13.832795
 136 Q     0.6645    0     0.000   32.805646   29.007296   22.884583
 137 Q     0.6645    0     0.000   35.432365   30.254515   23.716063
 138 Q    -1.3290    0     0.000   34.260735   29.139577   23.678268
 139 Q     0.6645    0     0.000   33.221385   37.000838   11.395049
 140 Q     0.6645    0     0.000   31.993063   39.174023    9.996651
 141 Q    -1.3290    0     0.000   32.106447   38.077982   11.130487
 142 Q     0.6645    0     0.000   38.342543   28.156919   16.875254
 143 Q     0.6645    0     0.000   35.885899   27.760077   15.420165
 144 Q    -1.3290    0     0.000   36.774071   27.854563   16.724076
 145 Q     0.6645    0     0.000   28.175817   33.561536   14.418610
 146 Q     0.6645    0     0.000   29.971056   35.375673   13.190288
 147 Q    -1.3290    0     0.000   29.593111   34.033968   13.946179
 148 Q     0.6645    0     0.000   14.418610   21.845234   38.342543
 149 Q     0.6645    0     0.000   13.889487   22.638919   41.139338
 150 Q    -1.3290    0     0.000   13.511542   22.128693   39.684249
 151 Q     0.6645    0     0.000   11.489535   16.516206   17.385480
 152 Q     0.6645    0     0.000   10.865925   18.462624   19.653152
 153 Q    -1.3290    0     0.000   10.582466   17.555556   18.368138
 154 Q     0.6645    0     0.000   20.276761   27.552207   38.701591
 155 Q     0.6645    0     0.000   18.859467   30.178926   39.249612
 156 Q    -1.3290    0     0.000   20.049994   29.082885   39.268509
 157 Q     0.6645    0     0.000    3.118048   14.985528   31.463940
 158 Q     0.6645    0     0.000    4.799904   15.098912   29.063988
 159 Q    -1.3290    0     0.000    3.741658   15.609138   30.065543
 160 Q     0.6645    0     0.000   31.123789   33.126899   20.824782
 161 Q     0.6645    0     0.000   29.139577   32.900132   22.903481
 162 Q    -1.3290    0     0.000   29.933262   33.618228   21.750748
 163 Q     0.6645    0     0.000   26.229399   20.975960    6.198302
 164 Q     0.6645    0     0.000   23.640474   21.580672    6.746322
 165 Q    -1.3290    0     0.000   25.001077   20.975960    7.105370
 166 Q     0.6645    0     0.000    9.939959   33.353666    7.313240
 167 Q     0.6645    0     0.000   12.037555   34.752064    8.465973
 168 Q    -1.3290    0     0.000   11.206076   33.448153    8.239206
 169 Q     0.6645    0     0.000   32.994618   33.826098   27.665591
 170 Q     0.6645    0     0.000   30.481283   35.281187   27.419926
 171 Q    -1.3290    0     0.000   31.463940   34.033968   27.797871
 172 Q     0.6645    0     0.000    5.045569   29.517522   28.912810
 173 Q     0.6645    0     0.000    2.645617   30.084440   30.141132
 174 Q    -1.3290    0     0.000    4.157397   30.330104   29.857673
 175 Q     0.6645    0     0.000   12.755651   22.922378   27.665591
 176 Q     0.6645    0     0.000   11.791891   25.454611   28.988399
 177 Q    -1.3290    0     0.000   12.887932   24.453056   28.270303
 178 Q     0.6645    0     0.000   10.790336   25.095563   11.735199
 179 Q     0.6645    0     0.000   11.357254   27.892358   11.357254
 180 Q    -1.3290    0     0.000   11.281665   26.380577   10.903720
 181 Q     0.6645    0     0.000   20.522426   20.163378    0.850377
 182 Q     0.6645    0     0.000   19.596460   21.864131   -1.190527
 183 Q    -1.3290    0     0.000   19.653152   21.316111    0.264562
 184 Q     0.6645    0     0.000    7.634494   16.837460    9.410836
 185 Q     0.6645    0     0.000    8.617151   19.369693    9.184069
 186 Q    -1.3290    0     0.000    7.728980   18.273652    9.864370
 187 Q     0.6645    0     0.000    7.842363   15.533549   25.870351
 188 Q     0.6645    0     0.000    7.710083   12.774549   26.456166
 189 Q    -1.3290    0     0.000    8.220309   14.210741   26.701830
 190 Q     0.6645    0     0.000   27.155365    8.636048   31.010406
 191 Q     0.6645    0     0.000   28.251406    6.179404   31.652913
 192 Q    -1.3290    0     0.000   28.308097    7.691185   31.369454
 193 Q     0.6645    0     0.000   25.624686   27.382132   35.130009
 194 Q     0.6645    0     0.000   27.004186   28.893913   33.145796
 195 Q    -1.3290    0     0.000   25.700275   28.138022   33.731611
 196 Q     0.6645    0     0.000   31.369454   10.563569   18.878364
 197 Q     0.6645    0     0.000   33.882790   10.015549   17.253200
 198 Q    -1.3290    0     0.000   32.295420   10.072240   17.631145
 199 Q     0.6645    0     0.000   11.943069   14.021768   25.322330
 200 Q     0.6645    0     0.000   14.853247   13.870590   26.304988
 201 Q    -1.3290    0     0.000   13.473747   14.437508   25.511303
 202 Q     0.6645    0     0.000   19.766535   14.343021   28.553762
 203 Q     0.6645    0     0.000   19.218515   11.621816   27.930152
 204 Q    -1.3290    0     0.000   18.821672   13.076905   28.364789
 205 Q     0.6645    0     0.000   21.920823   31.180481    0.812582
 206 Q     0.6645    0     0.000   23.659371   32.314317    3.042459
 207 Q    -1.3290    0     0.000   22.563330   32.352111    1.851932
 208 Q     0.6645    0     0.000   30.160029   21.353905   18.538213
 209 Q     0.6645    0     0.000   32.541084   22.884583   19.029542
 210 Q    -1.3290    0     0.000   30.991509   22.676714   18.746083
 211 Q     0.6645    0     0.000   18.103576   17.801220   36.452817
 212 Q     0.6645    0     0.000   18.500419   15.042220   35.526851
 213 Q    -1.3290    0     0.000   18.935056   16.516206   35.961488
 214 Q     0.6645    0     0.000   15.760316   38.285851   21.958618
 215 Q     0.6645    0     0.000   15.042220   39.306304   19.313001
 216 Q    -1.3290    0     0.000   15.987083   38.663797   20.446837
 217 Q     0.6645    0     0.000   12.528884   18.103576   25.719173
 218 Q     0.6645    0     0.000   10.487980   20.220070   26.947495
 219 Q    -1.3290    0     0.000   11.848583   19.596460   26.134912
 220 Q     0.6645    0     0.000    8.579357    6.670733   25.927043
 221 Q     0.6645    0     0.000    7.180959    7.691185   28.421481
 222 Q    -1.3290    0     0.000    7.502213    6.670733   27.155365
 223 Q     0.6645    0     0.000   19.596460    9.826576   38.833872
 224 Q     0.6645    0     0.000   20.446837    7.237651   38.474824
 225 Q    -1.3290    0     0.000   19.350796    8.314795   38.588208
 226 Q     0.6645    0     0.000   16.894152   34.506399   29.404139
 227 Q     0.6645    0     0.000   16.024878   36.811865   30.915920
 228 Q    -1.3290    0     0.000   15.854802   35.621338   29.857673
 229 Q     0.6645    0     0.000   25.643584    8.843918   39.967708
 230 Q     0.6645    0     0.000   23.602679    9.354144   38.115776
 231 Q    -1.3290    0     0.000   24.131803    8.957302   39.514173
 232 Q     0.6645    0     0.000   20.371248   30.292310   32.900132
 233 Q     0.6645    0     0.000   22.960173   30.726947   33.542639
 234 Q    -1.3290    0     0.000   21.637364   31.123789   32.956824
 235 Q     0.6645    0     0.000    5.744767   11.716302   19.331898
 236 Q     0.6645    0     0.000    8.163617   13.322569   19.653152
 237 Q    -1.3290    0     0.000    7.294343   11.980864   19.501974
 238 Q     0.6645    0     0.000   23.980625   16.554001    1.322808
 239 Q     0.6645    0     0.000   22.279871   15.854802    3.514891
 240 Q    -1.3290    0     0.000   22.638919   16.629590    2.135391
 241 Q     0.6645    0     0.000    1.757445   21.164933   30.178926
 242 Q     0.6645    0     0.000    3.231432   19.539768   28.345892
 243 Q    -1.3290    0     0.000    2.645617   20.843679   28.856118
 244 Q     0.6645    0     0.000   18.387035   29.555317    6.292788
 245 Q     0.6645    0     0.000   18.670494   26.871906    7.634494
 246 Q    -1.3290    0     0.000   19.161823   28.308097    6.991987
 247 Q     0.6645    0     0.000   11.451740    9.108480   22.790097
 248 Q     0.6645    0     0.000    9.051788   10.147829   21.939720
 249 Q    -1.3290    0     0.000   10.053343    9.713192   23.016864
 250 Q     0.6645    0     0.000   10.053343   33.164694   29.234063
 251 Q     0.6645    0     0.000   12.793446   33.032413   29.555317
 252 Q    -1.3290    0     0.000   11.413946   32.446598   29.215166
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 309 Q    -1.3290    0     0.000   14.815453   35.923694   24.868796
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 317 Q     0.6645    0     0.000   41.366105   28.156919   21.108241
 318 Q    -1.3290    0     0.000   40.156680   29.101782   20.900371
 319 Q     0.6645    0     0.000   29.687598   28.402584   19.747638
 320 Q     0.6645    0     0.000   28.383687   28.686043   22.487741
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 328 Q     0.6645    0     0.000    8.012439   33.863892   16.346131
 329 Q     0.6645    0     0.000    8.258103   31.237173   15.571343
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 331 Q     0.6645    0     0.000    5.347925   29.649803   24.528645
 332 Q     0.6645    0     0.000    7.199857   27.514413   25.208947
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 334 Q     0.6645    0     0.000   24.793207    8.088028   28.326995
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 341 Q     0.6645    0     0.000   33.467050   33.844995   23.716063
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 347 Q     0.6645    0     0.000    9.750987   37.246502   22.884583
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 368 Q     0.6645    0     0.000    4.270781   19.237412    9.316350
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 389 Q     0.6645    0     0.000   17.007535   31.634015    2.891281
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 401 Q     0.6645    0     0.000   29.101782   14.928836   31.445043
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 476 Q     0.6645    0     0.000   36.528406    9.032891   20.144481
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 478 Q     0.6645    0     0.000   16.440617   19.917713   12.169836
 479 Q     0.6645    0     0.000   17.083124   18.046885   10.166727
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 481 Q     0.6645    0     0.000   19.407487   39.136228   19.974405
 482 Q     0.6645    0     0.000   22.317666   38.399235   20.163378
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 484 Q     0.6645    0     0.000   29.479728    9.921062   14.531994
 485 Q     0.6645    0     0.000   29.309652   11.470638   11.999761
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 487 Q     0.6645    0     0.000   25.019974   15.042220   26.758522
 488 Q     0.6645    0     0.000   27.646693   14.305227   27.401029
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 490 Q     0.6645    0     0.000   39.230715   18.179165   17.120919
 491 Q     0.6645    0     0.000   37.870112   20.125583   18.972850
 492 Q    -1.3290    0     0.000   38.758283   18.783878   18.557111
 493 Q     0.6645    0     0.000    9.864370   13.133597   36.226050
 494 Q     0.6645    0     0.000    8.598254   14.720967   34.222940
 495 Q    -1.3290    0     0.000    8.636048   13.662720   35.356776
 496 Q     0.6645    0     0.000   30.632461   16.024878   17.272097
 497 Q     0.6645    0     0.000   28.875015   16.875254   19.445282
 498 Q    -1.3290    0     0.000   29.347447   16.686282   17.914604
 499 Q     0.6645    0     0.000    4.138500   12.887932   23.375912
 500 Q     0.6645    0     0.000    4.346370   10.053343   24.226289
 501 Q    -1.3290    0     0.000    4.232987   11.659610   24.396364
 502 Q     0.6645    0     0.000   10.450186   31.293865   19.048439
 503 Q     0.6645    0     0.000   11.262768   29.423036   20.957063
 504 Q    -1.3290    0     0.000   11.527329   30.311207   19.690946
 505 Q     0.6645    0     0.000   13.795001   13.039110   36.358331
 506 Q     0.6645    0     0.000   13.190288   11.584021   38.852769
 507 Q    -1.3290    0     0.000   12.869035   12.680062   37.662242
 508 Q     0.6645    0     0.000   18.519316    0.340151   27.476618
 509 Q     0.6645    0     0.000   19.256309    3.042459   28.534865
 510 Q    -1.3290    0     0.000   18.292549    1.870829   27.949050
 511 Q     0.6645    0     0.000   21.996412    1.322808   21.731851
 512 Q     0.6645    0     0.000   24.245186    3.136945   21.164933
 513 Q    -1.3290    0     0.000   22.827892    2.702308   21.731851
 514 Q     0.6645    0     0.000   11.905275    7.351035    9.410836
 515 Q     0.6645    0     0.000   14.550891    7.710083   10.941514
 516 Q    -1.3290    0     0.000   12.944624    7.162062   10.676953
 517 Q     0.6645    0     0.000   28.799426   13.095802    3.684966
 518 Q     0.6645    0     0.000   30.991509   13.927282    1.927521
 519 Q    -1.3290    0     0.000   29.517522   13.417056    2.267671
 520 Q     0.6645    0     0.000    0.113384   18.481522   21.486186
 521 Q     0.6645    0     0.000    0.037795   17.725631   24.301878
 522 Q    -1.3290    0     0.000    0.718096   18.160268   22.979070
 523 Q     0.6645    0     0.000   23.319220   37.718934   10.847028
 524 Q     0.6645    0     0.000   21.599570   40.307858   10.922617
 525 Q    -1.3290    0     0.000   22.506638   39.041742   10.223418
 526 Q     0.6645    0     0.000   36.282742   16.705179   18.254754
 527 Q     0.6645    0     0.000   34.789858   15.552446   20.087789
 528 Q    -1.3290    0     0.000   35.224495   15.684727   18.670494
 529 Q     0.6645    0     0.000    3.741658   15.476857   16.402823
 530 Q     0.6645    0     0.000    3.798350   12.831240   15.495754
 531 Q    -1.3290    0     0.000    3.477096   14.002871   16.516206
 532 Q     0.6645    0     0.000   13.114699   17.177611    5.933740
 533 Q     0.6645    0     0.000   14.361919   16.969741    3.155843
 534 Q    -1.3290    0     0.000   14.135151   16.554001    4.724315
 535 Q     0.6645    0     0.000   18.443727    4.516445   16.969741
 536 Q     0.6645    0     0.000   16.459515    5.933740   15.306782
 537 Q    -1.3290    0     0.000   17.064227    5.310130   16.648487
 538 Q     0.6645    0     0.000   32.824543   13.435953   29.196269
 539 Q     0.6645    0     0.000   35.281187   13.379261   27.816769
 540 Q    -1.3290    0     0.000   33.996173   12.736754   28.440378
 541 Q     0.6645    0     0.000   22.695611   31.029303   38.323646
 542 Q     0.6645    0     0.000   25.662481   30.991509   37.851214
 543 Q    -1.3290    0     0.000   24.150700   31.596221   37.870112
 544 Q     0.6645    0     0.000   27.873460   37.662242    7.710083
 545 Q     0.6645    0     0.000   26.645138   39.211817    5.744767
 546 Q    -1.3290    0     0.000   27.892358   38.607105    6.425069
 547 Q     0.6645    0     0.000   32.559981    9.486425   22.903481
 548 Q     0.6645    0     0.000   33.089105   12.094247   24.623132
 549 Q    -1.3290    0     0.000   32.295420   11.054898   23.640474
 550 Q     0.6645    0     0.000    3.873939   26.304988   35.451262
 551 Q     0.6645    0     0.000    2.910178   24.245186   33.656022
 552 Q    -1.3290    0     0.000    3.987322   25.227844   34.298529
 553 Q     0.6645    0     0.000   25.775864    8.881713   21.146035
 554 Q     0.6645    0     0.000   28.194714   10.034446   22.544433
 555 Q    -1.3290    0     0.000   27.306543    8.938405   21.750748
 556 Q     0.6645    0     0.000    3.722760   26.493960   11.376151
 557 Q     0.6645    0     0.000    6.009329   27.325440   12.491090
 558 Q    -1.3290    0     0.000    4.913288   27.401029   11.376151
 559 Q     0.6645    0     0.000   10.998206   30.424591   25.700275
 560 Q     0.6645    0     0.000   11.905275   27.608899   25.908145
 561 Q    -1.3290    0     0.000   11.130487   28.837221   25.265638
 562 Q     0.6645    0     0.000   19.747638   37.340988    7.048678
 563 Q     0.6645    0     0.000   18.651597   35.394570    5.007774
 564 Q    -1.3290    0     0.000   18.764981   36.792968    5.858151
 565 Q     0.6645    0     0.000    9.467528   28.478173   31.256070
 566 Q     0.6645    0     0.000    7.728980   26.456166   31.860783
 567 Q    -1.3290    0     0.000    8.825021   27.079775   31.010406
 568 Q     0.6645    0     0.000   16.421720   13.700514   32.125344
 569 Q     0.6645    0     0.000   16.138261   11.338357   33.731611
 570 Q    -1.3290    0     0.000   16.365028   12.906829   33.523742
 571 Q     0.6645    0     0.000   24.812104   27.382132   30.292310
 572 Q     0.6645    0     0.000   27.098673   27.741180   28.534865
 573 Q    -1.3290    0     0.000   25.567995   27.457721   28.912810
 574 Q     0.6645    0     0.000   36.169358   24.566440   19.256309
 575 Q     0.6645    0     0.000   36.018180   23.130248   21.712953
 576 Q    -1.3290    0     0.000   36.093769   23.300323   20.125583
 577 Q     0.6645    0     0.000   20.257864    3.155843   12.472192
 578 Q     0.6645    0     0.000   17.744528    1.568473   11.659610
 579 Q    -1.3290    0     0.000   19.426385    1.814137   12.037555
 580 Q     0.6645    0     0.000   32.200933   32.711159   16.138261
 581 Q     0.6645    0     0.000   34.166249   30.745844   17.290994
 582 Q    -1.3290    0     0.000   33.429255   32.200933   17.102022
 583 Q     0.6645    0     0.000   38.796078   15.930391   13.530439
 584 Q     0.6645    0     0.000   41.536180   15.325679   14.361919
 585 Q    -1.3290    0     0.000   40.288961   16.270542   13.965076
 586 Q     0.6645    0     0.000   36.547303   34.638680   10.960412
 587 Q     0.6645    0     0.000   34.770961   32.333214   11.754097
 588 Q    -1.3290    0     0.000   35.281187   33.637125   10.847028
 589 Q     0.6645    0     0.000   30.160029   31.558426   30.972611
 590 Q     0.6645    0     0.000   30.670255   30.349002   33.485947
 591 Q    -1.3290    0     0.000   30.141132   30.405693   31.974166
 592 Q     0.6645    0     0.000   23.961727   33.221385    9.939959
 593 Q     0.6645    0     0.000   26.796317   33.353666    9.429733
 594 Q    -1.3290    0     0.000   25.341227   33.920584    9.750987
 595 Q     0.6645    0     0.000   29.460830   39.362995   18.953953
 596 Q     0.6645    0     0.000   28.383687   41.196030   20.711398
 597 Q    -1.3290    0     0.000   28.421481   39.835427   19.993302
 598 Q     0.6645    0     0.000   19.520871   14.494199    0.340151
 599 Q     0.6645    0     0.000   19.577563   12.132042    1.757445
 600 Q    -1.3290    0     0.000   19.010645   13.095802    0.718096
 601 Q     0.6645    0     0.000   28.591556   31.615118    5.499103
 602 Q     0.6645    0     0.000   28.345892   33.126899    2.872384
 603 Q    -1.3290    0     0.000   28.100228   31.936372    3.987322
 604 Q     0.6645    0     0.000   33.977276    5.026672   21.164933
 605 Q     0.6645    0     0.000   34.619783    5.971535   23.753858
 606 Q    -1.3290    0     0.000   34.355221    6.160507   22.223179
 607 Q     0.6645    0     0.000   11.584021   22.525536   15.174501
 608 Q     0.6645    0     0.000   10.847028   19.993302   14.418610
 609 Q    -1.3290    0     0.000   11.224973   21.429494   14.116254
 610 Q     0.6645    0     0.000   34.015070   20.049994   10.393494
 611 Q     0.6645    0     0.000   32.087550   21.977515   11.470638
 612 Q    -1.3290    0     0.000   33.523742   21.316111   11.281665
 613 Q     0.6645    0     0.000    9.184069   28.988399   36.433920
 614 Q     0.6645    0     0.000   11.508432   27.419926   36.830762
 615 Q    -1.3290    0     0.000   10.128932   28.062433   37.284297
 616 Q     0.6645    0     0.000   27.363234   13.587131   40.742495
 617 Q     0.6645    0     0.000   24.585337   13.265877   39.533071
 618 Q    -1.3290    0     0.000   25.945940   14.040665   39.967708
 619 Q     0.6645    0     0.000    3.666069   26.134912   22.506638
 620 Q     0.6645    0     0.000    1.285014   24.566440   22.601125
 621 Q    -1.3290    0     0.000    2.418849   25.435714   21.864131
 622 Q     0.6645    0     0.000    9.939959   27.117570    7.332137
 623 Q     0.6645    0     0.000    7.899055   28.232508    5.574692
 624 Q    -1.3290    0     0.000    9.316350   27.608899    5.895946
 625 Q     0.6645    0     0.000   27.457721    5.631384   20.238967
 626 Q     0.6645    0     0.000   26.607344    3.741658   18.235857
 627 Q    -1.3290    0     0.000   27.268748    4.157397   19.596460

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.049571341072     0.00000000     0.00000000
 H      1   2   0     1.113283432015   102.07326776     0.00000000
 C      1   2   3     1.532253242777   107.41044974   229.80010301
 H      4   1   2     1.101907437129   106.86021260   170.70156596
 H      4   1   2     1.107158525235   105.33338220   292.07886940
 C      4   1   2     1.519407779367   111.63607627    51.23989158
 H      7   4   1     1.113418160441   109.63611450    43.30722006
 H      7   4   1     1.119732110819   112.82587522   298.27901379
 C      7   4   1     1.502997005985   112.70597634   170.19080296
 H     10   7   4     1.093343495888   113.30012299   152.42845152
 H     10   7   4     1.045275083411   106.29087635    24.68573585
 O     10   7   4     1.449551654823   101.07743061   273.97858888
 H     13  10   7     0.925310758610   110.66754625   181.60889222
 O      1   2   3     1.491743945857   108.15300262   108.16627272
 H     15   1   2     0.988230742286   107.17034139   212.83736983
 O      5   4   1     3.381878176398   139.70722046   336.82977455
 H     17   5   4     0.940531764482    49.24701873   169.09041057
 H     17   5   4     1.000449898796   153.07727141   228.57535597
 O     16  15   1     3.652464921118   116.22113041   197.88998653
 H     20  16  15     0.944245730729    71.68083584    16.23055045
 H     20  16  15     0.975294827219    37.38113336   161.08496146
 O     14  13  10     2.134994145191   157.83165058   180.93820084
 H     23  14  13     0.967522609555    75.36526807   209.25040865
 H     23  14  13     1.028639878675   105.79279943   316.81739062
 O      9   7   4     3.093913379524   159.19221333   227.90903804
 H     26   9   7     0.984327181378    66.42734770    39.30707809
 H     26   9   7     0.948525170989    48.78770278   180.35083582
 O     13  10   7     2.933751864081   129.53140026   355.77536112
 H     29  13  10     0.952155449493   108.43609923    89.45407890
 H     29  13  10     0.963223753860     7.08203432   123.83647404
 O     29  13  10     3.003281538584   137.00122279   322.52059517
 H     32  29  13     0.965246082613    11.20981838   356.01596049
 H     32  29  13     0.976217188949    94.10156459   214.16443670
 O     26   9   7     2.930870177951    95.63639328   292.76334681
 H     35  26   9     0.919565114606     7.64019941   332.61863427
 H     35  26   9     0.966488489326   105.41619430   216.44623970
 O     19  17   5     1.796691403664   151.69611354    72.71315506
 H     38  19  17     0.927685291465   111.27955592    42.41050410
 H     38  19  17     1.015972440571   125.71199527   275.92134828
 O     24  23  14     1.936052685234   156.11076679   232.77091106
 H     41  24  23     0.940265919833   119.32259758   181.11377641
 H     41  24  23     0.987623410010    96.16067941   292.95700316
 O     18  17   5     2.507847682775   118.12807421   106.72200895
 H     44  18  17     0.980357077804    83.07809267   228.31963821
 H     44  18  17     0.976985158536    52.13491926   109.43826384
 O     23  14  13     2.738704073097   112.66030328   119.69667669
 H     47  23  14     1.008216246646    21.66778537   240.08168089
 H     47  23  14     0.972728122345    90.67964687    22.25311880
 O     32  29  13     2.574024086911   117.12332626    70.92510183
 H     50  32  29     0.994283661738     3.82805884    67.16951094
 H     50  32  29     0.922008676749   107.49856175    30.68466970
 O     15   1   2     2.707101771268   125.55135290    73.55368260
 H     53  15   1     0.904986187740   115.58541546   162.48336411
 H     53  15   1     0.997496867163    13.49230177   120.58016757
 O     37  35  26     2.710295186875   117.00456404   349.05107334
 H     56  37  35     1.023962889953   104.60099434   253.82326885
 H     56  37  35     0.946414285606    78.84151180   358.93238996
 O     20  16  15     2.916950462384   161.08756105   216.10325259
 H     59  20  16     0.970618359604   114.07819055   201.39010339
 H     59  20  16     0.944986772394    18.70426610   115.60713268
 O     27  26   9     1.592074118878   167.76030866   169.59416174
 H     62  27  26     0.988078944214   113.46941665    10.70909680
 H     62  27  26     0.961769203084   141.79332954   194.44352975
 O     29  13  10     2.837498898678   100.33468422   208.04011757
 H     65  29  13     1.010890696366    98.56106547   239.39830907
 H     65  29  13     0.962600644089    13.63502874    55.95534774
 O     16  15   1     3.554869899166    84.10513929   136.34707888
 H     68  16  15     0.921357693841   119.73869196   262.58532834
 H     68  16  15     0.944722181385    19.46079550   299.95898747
 O     27  26   9     3.252337620851    84.24349712   111.26508319
 H     71  27  26     0.995489829180   108.47896188   327.86890760
 H     71  27  26     1.000299955013     9.43532551   226.33835951
 O     25  23  14     1.828606026458   168.48230389   134.80235984
 H     74  25  23     0.971081870905   118.49987907   149.52742002
 H     74  25  23     0.985799168188   104.80406646   272.51283562
 O     16  15   1     1.819395504007   164.60879459   203.98508415
 H     77  16  15     0.988180145520    97.22455984   137.90439640
 H     77  16  15     0.986204846875   110.66454612   234.86011351
 O     28  26   9     2.284578735785   162.11837925   206.55156738
 H     80  28  26     0.933702308019   143.87554918   139.10803811
 H     80  28  26     0.976780425684   112.64263472     0.12646842
 O     48  47  23     2.772183255126   132.22955221   181.77359492
 H     83  48  47     1.015578652789   112.35919237   137.13245765
 H     83  48  47     0.979489663039    62.51896944   236.12563612
 O     80  28  26     2.910412341920    71.10499431   241.39210886
 H     86  80  28     0.957340064972    98.79048118    82.67965987
 H     86  80  28     0.982700361250     6.46065892    53.18743587
 O     68  16  15     2.733002012440    98.05460448   144.57710716
 H     89  68  16     0.983310734204    11.51496861   182.54979050
 H     89  68  16     1.001448950272    88.25801624   341.46591540
 O     18  17   5     2.049219363563   161.23415714   301.91942643
 H     92  18  17     1.002047903047   158.30787552   130.67205338
 H     92  18  17     0.951945376584   100.66448556   279.84148104
 O     54  53  15     1.920572831215   164.77646402   139.19689524
 H     95  54  53     0.974884608556   115.44367129   142.99523389
 H     95  54  53     0.978825827203   116.83730950   267.20503910
 O     96  95  54     1.858090417606   165.94561882    25.66312553
 H     98  96  95     0.954882191686   104.61214926    25.75942146
 H     98  96  95     0.940372266711   107.10426487   263.07820693
 Q     57  56  37     2.431995065784   164.78647200   203.50753307
 Q    101  57  56     1.458389522727    78.82650618   172.58986746
 Q    101  57  56     0.819390017025    60.53561423   194.91562287
 Q     96  95  54     2.613924252919    79.48138901   233.06969695
 Q    104  96  95     1.537302832886   151.52293758    72.10286049
 Q    105 104  96     0.833666600027    24.02175997    16.18146324
 Q     86  80  28     4.705539288966   136.51492147   185.39432743
 Q    107  86  80     1.611055554598    49.33969659    16.58883020
 Q    107  86  80     0.866083136887    68.77829171     2.21800032
 Q     19  17   5     4.283083001764   113.72993584   247.64223184
 Q    110  19  17     1.539382993280    81.25875620   166.41214841
 Q    110  19  17     0.833006602615    58.03531432   156.92217164
 Q     71  27  26     2.003796396843    77.84144894    67.65127428
 Q    113  71  27     1.485496549979   128.14186026   160.89593160
 Q    114 113  71     0.824317899842    27.60759829   189.81893801
 Q     43  41  24     5.512939324897    90.07892406   152.77297080
 Q    116  43  41     1.634655927099    71.72761660   146.97940703
 Q    116  43  41     0.860116271210    72.04810929   123.23957943
 Q     63  62  27     4.846060255507   146.37042016   100.76203400
 Q    119  63  62     1.579936707593    77.45372283   225.53394157
 Q    119  63  62     0.853873526935    98.22675613   236.53893758
 Q     62  27  26     2.630076044528    88.07713455    94.25429881
 Q    122  62  27     1.533394926299   157.12226979    83.46048817
 Q    122  62  27     0.842436941260   171.79625022   196.45405316
 Q     34  32  29     2.612336119262   119.88322983   175.06858786
 Q    125  34  32     1.621604144050    83.29234191   324.94390989
 Q    125  34  32     0.864522989862    75.54884942   303.87535352
 Q     50  32  29     2.144131525816   155.86001378   154.90513593
 Q    128  50  32     1.610403676101   130.26494508    46.23035316
 Q    128  50  32     0.867006343691   144.46705798    74.46184166
 Q    120 119  63     2.688122021040   141.82218137   297.44194387
 Q    131 120 119     1.495359488551    74.63042814   124.76663073
 Q    132 131 120     0.808269756950    24.25054299    88.35824782
 Q    116  43  41     4.413490681989    94.72913121   359.19548016
 Q    134 116  43     1.589402403421    69.56398471    67.52787731
 Q    135 134 116     0.865909926032    23.73182742    47.75580357
 Q     49  47  23     3.956273499140    87.57844300   225.70852892
 Q    137  49  47     1.600406198438   133.83505766   287.42341367
 Q    138 137  49     0.856095789033    23.12645801   248.64354240
 Q     83  48  47     5.374634871319    82.79379480    50.27181842
 Q    140  83  48     1.514133415522   102.68491974   151.14107284
 Q    140  83  48     0.832225930863    80.09510402   161.78178854
 Q    138 137  49     4.087554280985    88.38121705   352.04445988
 Q    143 138 137     1.525450753056    99.40096285    19.23883225
 Q    144 143 138     0.836361166004    25.36859889   336.47609601
 Q     83  48  47     1.794714461969    74.94868652    48.95096021
 Q    146  83  48     1.498866238195   158.21370306   173.42270816
 Q    146  83  48     0.829156197589   172.39229597   291.63597857
 Q     89  68  16     2.154553317976   139.62340999   150.44169039
 Q    149  89  68     1.563713528751   165.29826964   137.10396370
 Q    150 149  89     0.840119039184    24.33341673   199.89929710
 Q     86  80  28     1.829043465859    95.36579391   194.50497511
 Q    152  86  80     1.615487542508   144.11625478    56.79449089
 Q    153 152  86     0.845754101379    22.65307585   162.32584800
 Q     59  20  16     1.860886885332   128.17325169   315.50363083
 Q    155  59  20     1.605833117108   163.58691193    54.18869747
 Q    156 155  59     0.856387762640    21.91955103   180.66288595
 Q    130 128  50     4.726235288261   126.92575046   165.84471294
 Q    158 130 128     1.551966494484    25.22510690   266.63594096
 Q    159 158 130     0.816945530620    24.32664702   354.02354184
 Q    137  49  47     2.594725418999    81.07893102    14.16696476
 Q    161 137  49     1.525417975507    82.36167992   109.72356687
 Q    162 161 137     0.832406150866    24.26379884   167.18164810
 Q     42  41  24     2.407093683262   135.35911726    88.31041682
 Q    164  42  41     1.436453967240    93.31264879   267.75176646
 Q    164  42  41     0.808022276921    71.51096189   250.76064975
 Q     65  29  13     5.933860463476   132.84838029   127.94765445
 Q    167  65  29     1.466901496352    51.29287408   152.95279522
 Q    168 167  65     0.827103379270    27.90549395     1.06720351
 Q    138 137  49     3.099080508796    94.32341804   149.05029468
 Q    170 138 137     1.542303472083   127.34286234   320.53116795
 Q    170 138 137     0.820426718239   123.38556123   350.10476611
 Q    128  50  32     5.928085694387    93.92794613   308.19276735
 Q    173 128  50     1.457875166124   126.09773665   154.69050144
 Q    173 128  50     0.809814793641   150.67560540   172.64107170
 Q     79  77  16     2.129483505454   141.65097512   358.74739360
 Q    176  79  77     1.595524991970    87.82241287   187.38539506
 Q    177 176  79     0.872754260946    24.01144667    16.11985722
 Q    127 125  34     3.039884866241   140.72785363   303.77737218
 Q    179 127 125     1.523285921946    90.19302319   338.17048422
 Q    180 179 127     0.836181798415    25.67316468   201.28498158
 Q    165 164  42     3.608240568477   102.43069119   184.73710356
 Q    182 165 164     1.488791456182   130.70113987   257.38086686
 Q    183 182 165     0.823346828499    25.40010088   300.09006725
 Q    107  86  80     2.827260157821    74.07758253   204.70939579
 Q    185 107  86     1.442359178568    78.24477211   267.21682872
 Q    185 107  86     0.798561206170    51.00463672   259.24397353
 Q    130 128  50     2.085329710142   104.26491986   110.44557714
 Q    188 130 128     1.494188743098   153.38464953   202.24435156
 Q    189 188 130     0.816945530620    26.94055869   196.76439411
 Q    105 104  96     3.277209178554   113.53816490   308.12839339
 Q    191 105 104     1.463557310118   107.96528658   205.41535046
 Q    191 105 104     0.811295260679    91.35990843   185.21434956
 Q     99  98  96     2.528596448625   109.92396625   156.59848001
 Q    194  99  98     1.508442905781   106.75234200   108.47541309
 Q    194  99  98     0.842140130857    96.42259292   134.60443676
 Q    134 116  43     3.415611219094   149.96404678    20.55828636
 Q    197 134 116     1.610155272016    39.31416746   132.16735343
 Q    197 134 116     0.862148479092    48.76598688   104.68357665
 Q    190 189 188     2.103283147843   102.12793774   254.56842342
 Q    200 190 189     1.627390549315   141.05684317   255.44250458
 Q    200 190 189     0.845281018360   147.57586952   220.21332874
 Q     53  15   1     2.015614050358    79.38211069   255.58341904
 Q    203  53  15     1.505523164883   135.47854121   119.18443922
 Q    204 203  53     0.830602191184    26.01397311   197.12464911
 Q     75  74  25     4.942934351172   142.28695981   264.32533453
 Q    206  75  74     1.612079402511    52.07695885   356.87385448
 Q    207 206  75     0.856562899033    23.63698329   251.19629098
 Q     49  47  23     2.755104353741   175.28546554   299.21755495
 Q    209  49  47     1.520296023806    64.30171922   240.81945920
 Q    209  49  47     0.834086326467    43.43500164   257.95892115
 Q     89  68  16     2.018662923819    88.19265881   245.08560893
 Q    212  89  68     1.554284401260   129.45874029   356.76894071
 Q    213 212  89     0.845103543952    23.65127433   119.49039320
 Q     40  38  19     3.277727871560    95.19285011   216.93557927
 Q    215  40  38     1.547901805671    97.44717689   218.34609767
 Q    215  40  38     0.833306666240    83.96422738   198.98524994
 Q    202 200 190     2.006414712865    91.10815812   305.95137813
 Q    218 202 200     1.686208765248   145.38321249    43.61733051
 Q    218 202 200     0.895600357302   165.13409255    55.51348066
 Q    189 188 130     3.274583943038   159.96675671    89.03211717
 Q    221 189 188     1.606735821472    62.19560032   174.99295510
 Q    221 189 188     0.864522989862    80.97251259   188.85326971
 Q    213 212  89     3.319111326846   129.67975262   207.92610867
 Q    224 213 212     1.454475850607   140.21408617   194.35605223
 Q    225 224 213     0.815414005276    27.36313336   266.94340348
 Q    112 110  19     2.297672735617    84.50440652    83.65569228
 Q    227 112 110     1.529705854078   121.44153671    86.57007167
 Q    227 112 110     0.841546195999   140.05895902   109.38253134
 Q    225 224 213     2.984811551840    88.98240161    96.94731450
 Q    230 225 224     1.483138563992    37.44441646   302.26877004
 Q    231 230 225     0.818596359630    26.73515367    33.63612340
 Q    110  19  17     2.569941633578    96.78896625   323.58772185
 Q    233 110  19     1.430174814489    83.67686184   129.30222461
 Q    234 233 110     0.793851371480    26.49551639    26.75323230
 Q    189 188 130     3.950708797165    87.29780697    40.97792506
 Q    236 189 188     1.545897797398    66.36916565    51.30349104
 Q    236 189 188     0.836719785830    67.39700614    77.14244124
 Q    182 165 164     2.656971960710    75.70603209    38.08098338
 Q    239 182 165     1.514100392973    80.69739666    66.60179525
 Q    239 182 165     0.831023465373    54.94486927    74.75823206
 Q    160 159 158     3.122450960384   123.65310852   166.05565422
 Q    242 160 159     1.512911101156    43.86984969    14.80653353
 Q    243 242 160     0.803181175078    25.46372673   189.04685494
 Q     75  74  25     2.427241232346   167.16978053   159.55782885
 Q    245  75  74     1.594678651014    68.84015225   236.55830140
 Q    245  75  74     0.860581198958    54.66810096   215.58370410
 Q    221 189 188     2.594243627727    69.30067068    11.51288287
 Q    248 221 189     1.455300656222    82.78904206   303.57966836
 Q    249 248 221     0.811603351398    26.60104142    43.93027351
 Q    173 128  50     3.282727524483   109.21671042   325.44181277
 Q    251 173 128     1.461608702766   141.14262061   327.05318928
 Q    252 251 173     0.813265024454    26.10691720    19.08045157
 Q    104  96  95     2.266914202170    76.30989635   224.74860578
 Q    254 104  96     1.533134045020    90.19288307   269.58512933
 Q    255 254 104     0.841486779456    24.52697207   150.22661954
 Q    207 206  75     2.943705148278    95.20611422    97.24758675
 Q    257 207 206     1.593078780224    98.76989203   294.50798547
 Q    257 207 206     0.847820735769   119.86047144   303.02587844
 Q    180 179 127     2.144784371446   132.65637245    66.13048223
 Q    260 180 179     1.560961242312    65.97796554   202.11863887
 Q    261 260 180     0.848881617188    23.39894588    72.84287185
 Q    248 221 189     5.441718478569    91.27409823   206.26249627
 Q    263 248 221     1.515585695367    66.26069602   234.06864192
 Q    264 263 248     0.828070045346    27.41172129    91.38571675
 Q    189 188 130     2.370105482885   111.82864169   195.77079573
 Q    266 189 188     1.573372174662   123.62898112   109.92606611
 Q    267 266 189     0.846876614390    22.99214391   107.00333719
 Q    247 245  75     2.041323100344   116.08722301   237.96247131
 Q    269 247 245     1.474347313220   139.18348672   269.48859387
 Q    270 269 247     0.809135340966    26.01240252   233.47663656
 Q    125  34  32     3.125075999076   105.55414315   138.83301531
 Q    272 125  34     1.429895101048   130.15556858   322.50348913
 Q    273 272 125     0.813572369246    29.12828778   246.96609324
 Q     40  38  19     2.180733821446   140.63905505   167.86451310
 Q    275  40  38     1.548450838742    86.42768539   176.46703073
 Q    275  40  38     0.847643793111    66.07620947   192.86418537
 Q    117 116  43     2.742079502859    80.21867442    37.97688287
 Q    278 117 116     1.529248181297   113.45408106   102.47387532
 Q    278 117 116     0.842436941260   108.13205762   129.25095079
 Q    236 189 188     2.777948883619   102.32628935   173.05610356
 Q    281 236 189     1.464001366120   125.17923318   311.13630421
 Q    281 236 189     0.808269756950   133.60969533   277.96484207
 Q     46  44  18     2.427467816470   118.03013590   208.29199832
 Q    284  46  44     1.537205256301    86.33236302   180.08722611
 Q    285 284  46     0.818290901819    23.60856981    46.30512733
 Q    181 180 179     2.030000000000   116.84002953   229.52468499
 Q    287 181 180     1.548321672005   151.19570984   161.22329535
 Q    288 287 181     0.834326075345    25.41376755   149.87536291
 Q     93  92  18     2.008855395493   141.46954841   137.19897904
 Q    290  93  92     1.489060106242    76.47255106   210.75122916
 Q    291 290  93     0.816639455329    26.67504753   297.40621955
 Q    177 176  79     1.984666218788   112.71364922   283.01123500
 Q    293 177 176     1.551869839903   112.30394924    39.55977291
 Q    293 177 176     0.847879708449   116.17922176    66.25989982
 Q    290  93  92     4.290839078782   148.67112643    93.69341412
 Q    296 290  93     1.467821515035   135.69523423    10.12581635
 Q    296 290  93     0.807774721070   108.34339955    13.43863004
 Q    292 291 290     2.063152926954   107.68034189   211.73077797
 Q    299 292 291     1.486337781260   169.25746035   197.10966259
 Q    299 292 291     0.819145896651   165.00824031    15.27105155
 Q    185 107  86     3.028663071390   128.40703859    55.79502113
 Q    302 185 107     1.591383046284    52.06849380   127.83400067
 Q    303 302 185     0.868677155219    24.36258621   350.10075582
 Q    231 230 225     2.353040586135   151.25424097   251.20106323
 Q    305 231 230     1.546156525065    73.91176197   293.45908103
 Q    305 231 230     0.841011296000    56.55715550   273.95238639
 Q     38  19  17     2.267443494335   109.95279342   142.96275178
 Q    308  38  19     1.446858666215   177.73183803   239.82638802
 Q    308  38  19     0.817129120764   149.28006452   190.34262320
 Q    119  63  62     2.309761892490    69.62759040    30.78966771
 Q    311 119  63     1.337684566705    70.69412848   108.82559785
 Q    312 311 119     0.772916554358    32.59250690   308.99396576
 Q    238 236 189     2.767435636108    82.57841593   179.57483679
 Q    314 238 236     1.471801617067   150.12904364    59.53528041
 Q    314 238 236     0.830301150186   133.41396542    21.83525513
 Q    143 138 137     1.938556163747    28.27958094   212.91618822
 Q    317 143 138     1.499199786553   105.69095952   177.72284071
 Q    318 317 143     0.819573059587    24.70975256   111.67365636
 Q     47  23  14     2.103948668575   106.43132984   304.63937548
 Q    320  47  23     1.612792609110   161.11627445   358.45457397
 Q    320  47  23     0.859941858500   178.02615189   154.99037437
 Q    102 101  57     2.808291295432   169.74843082   330.67573659
 Q    323 102 103     1.606113321033    84.38138023   173.72551676
 Q    324 323 102     0.853814968245    22.73226913    25.47947432
 Q    298 296 290     2.646620486583    82.15246052   270.40470144
 Q    326 298 296     1.493653239544   107.54209944   355.37848787
 Q    327 326 298     0.810246875958    26.68766462   112.30814054
 Q    272 125  34     2.192646802383    77.42534706    78.32023218
 Q    329 272 125     1.455025772968    91.30214294   357.43460875
 Q    330 329 272     0.808331615118    27.92446099    13.63719766
 Q    173 128  50     2.326563990094    65.15657610    44.69053758
 Q    332 173 128     1.538473269186    77.78209566   332.29368016
 Q    332 173 128     0.845221864365    72.96154779   357.12632147
 Q    191 105 104     1.913896548928   143.62022368    10.38957143
 Q    335 191 105     1.571782427692    88.94667755    29.36109084
 Q    335 191 105     0.832466215531    83.54565676     7.59883136
 Q    276 275  40     2.219864860752   154.16508733   272.19705539
 Q    338 276 275     1.537335357038    85.66932593   286.32226837
 Q    339 338 276     0.841070746133    24.82780708   312.76182897
 Q    138 137  49     2.794888190966   112.62863760    90.49791304
 Q    341 138 137     1.435339681051    49.78741508    34.02386326
 Q    342 341 138     0.799374755668    26.95795108    46.74571082
 Q    192 191 105     2.482136176764    91.12303967   101.41489551
 Q    344 192 191     1.445475700245   171.29101826    41.52112252
 Q    344 192 191     0.797370679170   145.74115088    11.98220721
 Q    310 308  38     1.682230661949   106.73892260    55.23794568
 Q    347 310 308     1.544215010936   133.25855332   207.83992801
 Q    348 347 310     0.848174510346    26.17983379   200.75896264
 Q    124 122 123     1.844424029338   113.19152531   237.70722096
 Q    350 124 122     1.494623698461   114.13295757    64.31263399
 Q    351 350 124     0.815475321515    27.30740150   155.81079765
 Q    175 173 128     1.962294575236   106.19461513   108.16545996
 Q    353 175 173     1.496763174320   154.41067828    76.15617535
 Q    354 353 175     0.832886546896    27.70610175   205.20790406
 Q    109 107  86     2.179128266073    93.11327763   159.20051002
 Q    356 109 107     1.465605676845   149.37221845   262.50036930
 Q    356 109 107     0.825227241431   139.60215977   310.92167719
 Q    280 278 117     2.185817924714   100.42814236   166.09393620
 Q    359 280 278     1.611707169432   129.23831119    33.01405312
 Q    359 280 278     0.874585616163   130.86201851    63.04048370
 Q     82  80  28     2.387844216024   144.42634924   302.88061971
 Q    362  82  80     1.546285872664    60.08677415   180.79121947
 Q    362  82  80     0.827888881433    47.32102789   204.35307488
 Q    151 150 149     3.353281974424   115.70033167   110.80622979
 Q    365 151 150     1.505656003209    22.30542127    75.53062019
 Q    366 365 151     0.816088230524    23.78323900   236.82520727
 Q    187 185 107     2.987808561471    92.41650891   252.09677888
 Q    368 187 185     1.605646287325    35.49194228   103.20604022
 Q    369 368 187     0.861974477580    21.82769976   183.95213207
 Q    314 238 236     2.216867158853    56.48940376   214.64353496
 Q    371 314 238     1.524270317234    80.03917415   165.00305335
 Q    371 314 238     0.819084855189    71.80459926   188.97149867
 Q    359 280 278     2.539173093745   117.03911575   274.20236590
 Q    374 359 280     1.555442059352    77.46041481   202.03283576
 Q    375 374 359     0.849352694703    25.83267953   142.28319190
 Q    171 170 138     2.107320573619   137.49359183   318.28697713
 Q    377 171 170     1.470000000000    93.16069688   227.95560144
 Q    377 171 170     0.806349800025    69.35902085   242.44334011
 Q    233 110  19     2.787561658511   101.96359647   270.33674834
 Q    380 233 110     1.618301578817    75.16249497   118.50048471
 Q    381 380 233     0.864927742647    22.37850265     3.86121119
 Q     69  68  16     2.613082470953   156.52395397   269.38372225
 Q    383  69  68     1.460719001040    79.00633024   320.61744077
 Q    384 383  69     0.811972905952    27.37963823   301.58536867
 Q     60  59  20     2.468744620247   160.94426264   170.01583638
 Q    386  60  59     1.590251552428    62.91860776   155.84139533
 Q    387 386  60     0.848115558164    23.37767040    12.10514941
 Q    245  75  74     2.205765173358   136.02325583     1.72199665
 Q    389 245  75     1.530065358081    70.76608149   126.19679264
 Q    389 245  75     0.833426661441    58.00638121    99.66915446
 Q    341 138 137     2.322477125829   132.08593974   306.66066108
 Q    392 341 138     1.620061727219    92.04401588   343.47846326
 Q    392 341 138     0.871837140755    77.94457027   321.96397639
 Q    268 267 266     3.452549782407    97.21462041   136.18371747
 Q    395 268 267     1.521380951636    23.92556674   208.23441445
 Q    396 395 268     0.839344982710    26.11513184   142.08997200
 Q    335 191 105     2.412509067340   130.36156651   164.69358940
 Q    398 335 191     1.510794492974    63.94537549   328.60815408
 Q    398 335 191     0.835822947759    49.55478878   355.40851056
 Q    298 296 290     2.306881011236   138.41496088   345.09835871
 Q    401 298 296     1.561825854569   141.28604054   201.49355986
 Q    401 298 296     0.854283325367   141.92184718   161.44962940
 Q    124 122 123     2.053046516765   132.19630823   127.67753062
 Q    404 124 122     1.495794103478   146.18661414   164.52534173
 Q    404 124 122     0.820609529557   163.68407118   113.62680605
 Q    397 396 395     2.008257951559   107.99336647   126.34506446
 Q    407 397 396     1.664511940480   144.03625655   143.83437648
 Q    408 407 397     0.882383136738    21.03093279   163.09796796
 Q    265 264 263     2.033568292436    99.87520968   238.90609020
 Q    410 265 264     1.578448605435   178.25825134     7.95997232
 Q    410 265 264     0.851645466142   157.73040533   105.88681265
 Q    409 408 407     1.981993945500   103.13412715   161.70888506
 Q    413 409 408     1.550516043129   156.21502790    24.41864540
 Q    414 413 409     0.844097150807    23.47094926   205.40963353
 Q    411 410 412     2.512468905280   113.09007791   193.33448819
 Q    416 411 410     1.559038165024    77.45956698   184.21099187
 Q    417 416 411     0.847584804017    23.95460542   354.53687418
 Q    293 177 176     2.683840531775   140.00741560   283.08056129
 Q    419 293 177     1.540843924608    76.36153546   323.83055142
 Q    419 293 177     0.848881617188    65.66792922   350.44026389
 Q    284  46  44     1.915880998392   100.48208393   346.60035653
 Q    422 284  46     1.410425467722    91.80470132   164.61571648
 Q    423 422 284     0.807031597894    29.57038127   298.40983816
 Q    177 176  79     2.069516851828    86.84380668   197.79852775
 Q    425 177 176     1.511886239107   160.00643357   356.98128275
 Q    425 177 176     0.825832912883   136.37744251     8.83985316
 Q    399 398 335     2.885914066635   158.60991199   282.46305065
 Q    428 399 398     1.550129026888    57.82183651   146.24879982
 Q    429 428 399     0.842258867570    24.28262853    46.80131249
 Q    374 359 280     3.542739053331    79.41203846   309.51641206
 Q    431 374 359     1.544668249172    73.31245248   147.00054229
 Q    431 374 359     0.845044377533    83.89673510   124.68583935
 Q    298 296 290     3.452274612484    90.28559042    86.84134057
 Q    434 298 296     1.593580873379   152.54353337   126.71303509
 Q    434 298 296     0.854926897460   129.57430106   130.16210855
 Q    405 404 124     2.575150481040   132.51609220    31.82658370
 Q    437 405 404     1.522990479287    62.00718807   123.53874835
 Q    437 405 404     0.836719785830    42.10079443   104.92142717
 Q    259 257 207     2.335829617074    95.24399799   237.03867737
 Q    440 259 257     1.542627628431   147.42297987   322.44463520
 Q    440 259 257     0.838868285251   155.30843877    18.80549150
 Q    302 185 107     2.598345627510   148.72558202   195.49312979
 Q    443 302 185     1.528561415187    57.69665009    61.45525940
 Q    443 302 185     0.844037913840    32.74442309    74.02608184
 Q    184 183 182     2.047388580607   113.76803040   193.83502352
 Q    446 184 183     1.549645120665   158.51184100   222.34998789
 Q    447 446 184     0.855277732669    25.10204082   179.10537753
 Q    290  93  92     2.693789152848   126.27189628   352.97498647
 Q    449 290  93     1.512679741386    66.17206809    96.44315770
 Q    449 290  93     0.830301150186    40.94240791    87.94438971
 Q    434 298 296     2.232241026413    47.07102028   318.73454808
 Q    452 434 298     1.520986521965    76.57280507   254.27275108
 Q    453 452 434     0.834086326467    24.45725811   310.15042554
 Q    438 437 405     2.463534046852   163.03152321   138.53976195
 Q    455 438 437     1.508708056584    64.12715267    30.18259403
 Q    456 455 438     0.821583836258    25.78643050   324.37742704
 Q    255 254 104     2.095399723203   140.47852453   311.94382033
 Q    458 255 254     1.549870962371    60.12011277    67.85799087
 Q    458 255 254     0.838689453850    55.54731896    97.93310872
 Q     37  35  26     2.377940285205   123.59002795   185.62616918
 Q    461  37  35     1.523187447427    89.20429831   136.24633798
 Q    462 461  37     0.834086326467    25.22704500    31.97487233
 Q    447 446 184     2.188698243249   125.22711340   231.81844508
 Q    464 447 446     1.554638221581   113.18460991   110.31996586
 Q    465 464 447     0.847938677028    23.74981232   220.66492151
 Q    452 434 298     2.409107718638   140.63633195    89.82913125
 Q    467 452 434     1.531796331109    82.28815800   346.29164715
 Q    468 467 452     0.830602191184    23.54375906   328.00668500
 Q    235 234 233     3.534416500641    93.54316713   126.07866713
 Q    470 235 234     1.459246380842    20.39716493   120.59578994
 Q    471 470 235     0.811788149704    28.80722246   160.74898297
 Q    468 467 452     2.470000000000   114.90994163   166.63737107
 Q    473 468 467     1.508144555406    66.27484345   174.61008110
 Q    473 468 467     0.814432317630    44.63023818   191.49980661
 Q    198 197 134     2.449857138692   136.74006240   130.05998820
 Q    476 198 197     1.575722056709    59.54386898   325.76593942
 Q    477 476 198     0.856387762640    23.45817513   300.60669126
 Q    288 287 181     2.451407758819   105.89794733   309.06000769
 Q    479 288 287     1.489731519436    80.35750216   160.57526312
 Q    479 288 287     0.820609529557    53.64776544   159.59404808
 Q    217 215  40     1.844207146716   107.69863023   281.37886504
 Q    482 217 215     1.591760032166   155.20405946    50.19437701
 Q    483 482 217     0.862844134244    23.75270710   236.67057521
 Q     63  62  27     2.210248854767   159.27651777   209.07457301
 Q    485  63  62     1.573562836368    76.11535533   241.76694471
 Q    485  63  62     0.854751425854    61.18392223   220.55756069
 Q     53  15   1     1.660391520094   129.28433206   358.83564887
 Q    488  53  15     1.483172275901   139.68264250   152.45301283
 Q    488  53  15     0.826861536172   166.37894003   155.94382454
 Q    134 116  43     3.110080384813    63.08295865   260.52386095
 Q    491 134 116     1.593643623901   114.46101897   111.53588547
 Q    491 134 116     0.861684396981   111.82230202   137.52724344
 Q    267 266 189     2.292356865761   124.45038592   245.43616653
 Q    494 267 266     1.509337603056    69.02007357    56.60763054
 Q    495 494 267     0.820975030071    25.35128428    81.05902109
 Q     64  62  27     2.489618444662   145.63884098   180.79430350
 Q    497  64  62     1.545930140724    66.99088923   208.81848358
 Q    497  64  62     0.836958780347    52.37446499   186.42899653
 Q    236 189 188     2.384638337359    36.92874168   278.51367806
 Q    500 236 189     1.569904455691    89.07402093   286.38452152
 Q    500 236 189     0.846522297403   110.59560410   294.61238919
 Q    331 330 329     2.083338666660    85.54529887   262.45361439
 Q    503 331 330     1.478208375027   146.23992070   283.59785817
 Q    504 503 331     0.830301150186    28.18764340   130.84262264
 Q    494 267 266     2.081778086156    98.42385779   298.99788069
 Q    506 494 267     1.561313549547    80.53137641   242.47561956
 Q    506 494 267     0.867352292901    57.82924673   228.10260758
 Q    416 411 410     2.346955474652   141.39603229   339.93425062
 Q    509 416 411     1.584487298782    79.48093087   139.55265461
 Q    509 416 411     0.856154191720    57.03649400   143.23145642
 Q    414 413 409     2.567995327099   126.31554413    68.38477629
 Q    512 414 413     1.558107826821    74.20522990   234.05511613
 Q    513 512 414     0.839880943944    23.14476178    11.44511710
 Q    445 443 302     1.974588564740   101.28705501    97.11792335
 Q    515 445 443     1.628557644052   120.18398342   121.23003442
 Q    515 445 443     0.872582374335   144.08896551   128.28257302
 Q    405 404 124     2.467569654539    92.22658800   286.79594436
 Q    518 405 404     1.550516043129    78.97309432   204.73989236
 Q    519 518 405     0.844807670420    24.59971931   240.67465828
 Q    129 128  50     2.816416162431   163.08731303   344.94096222
 Q    521 129 128     1.543275736866    70.40059476   199.15281291
 Q    522 521 129     0.820060973343    24.74221544   354.81103873
 Q    339 338 276     2.340384583781   100.37895406   263.42389828
 Q    524 339 338     1.645174762753    70.94724725   168.17856123
 Q    524 339 338     0.885324799156    94.25130797   169.85719867
 Q    493 491 134     1.718051221588    84.33635527   353.78732653
 Q    527 493 491     1.391797399049   130.42924175   153.96312489
 Q    528 527 493     0.787591264553    29.72800921   189.52510353
 Q    109 107  86     2.221373449018   104.32458993   251.47844557
 Q    530 109 107     1.480304022828   130.20767200    68.17645112
 Q    530 109 107     0.794732659452   150.05980085    94.79615573
 Q    466 465 464     2.173338445802   103.04618270   124.16819341
 Q    533 466 465     1.615116094898   125.61476622   228.81069660
 Q    534 533 466     0.867006343691    24.41433891   145.73482461
 Q    113  71  27     2.507389080298    91.28188733   245.97283688
 Q    536 113  71     1.561857868053   104.91696180   106.90916027
 Q    537 536 113     0.845813218152    23.84277680   229.51431503
 Q    403 401 298     2.046216019877    98.54381565   343.96666715
 Q    539 403 401     1.491241093854   144.95544722   338.80257430
 Q    539 403 401     0.825408989532   164.29338724   295.39232915
 Q    157 156 155     1.808562965451   100.40023759   132.69437667
 Q    542 157 156     1.589905657578   143.19805047   177.34047675
 Q    542 157 156     0.860523096727   165.53856635   186.40974406
 Q    141 140  83     2.618491932392   110.56043923   316.36464048
 Q    545 141 140     1.475296580353   121.51671422   194.65158034
 Q    546 545 141     0.817067928633    27.84983685    42.36638363
 Q    428 399 398     1.956578646515    98.92798935   305.82986299
 Q    548 428 399     1.676573887426    67.56870596   143.27696155
 Q    549 548 428     0.865621164251    21.55319399   264.06858019
 Q    420 419 293     2.262454419430   130.08555406   232.84773085
 Q    551 420 419     1.533199269502    78.34937226   217.13693242
 Q    551 420 419     0.837018518314    57.60372332   203.50207352
 Q     71  27  26     1.947973305772   105.91166478   186.73278090
 Q    554  71  27     1.599406139791   166.14103606    32.19791150
 Q    555 554  71     0.856562899033    22.44611885   202.52989088
 Q    126 125  34     3.038058590613    93.82913674   223.91339391
 Q    557 126 125     1.416262687498    45.90364085    52.29579007
 Q    557 126 125     0.792022726947    75.64917368    54.15901480
 Q    253 252 251     2.157058181876   118.13046531   129.27458327
 Q    560 253 252     1.569267344973   112.29342385    82.46458625
 Q    561 560 253     0.840357066966    24.21629107   161.98592259
 Q    526 524 339     2.400833188708   105.05793395   228.83644104
 Q    563 526 524     1.601155832516   158.97572247   339.15461103
 Q    563 526 524     0.866833317311   177.17887560   216.37636863
 Q    293 177 176     2.286132104669    66.26580927   196.35506295
 Q    566 293 177     1.446962335377    75.74753492    97.51953073
 Q    567 566 293     0.804860236314    27.74564307   289.17640027
 Q     68  16  15     2.213142562060   120.83847121    31.26618521
 Q    569  68  16     1.519045753096   151.66242662   181.48140970
 Q    570 569  68     0.845813218152    26.58358953   296.52806108
 Q    196 194  99     1.921796034963   136.19425540    16.53755745
 Q    572 196 194     1.537888162384   110.76638289   234.96676512
 Q    572 196 194     0.833366666000   134.60297586   231.23986528
 Q    210 209  49     2.119646196892   169.77390849   251.63019747
 Q    575 210 211     1.507978779692    77.82704309   139.61794552
 Q    575 210 211     0.813695274658    69.00689308   164.27745287
 Q    101  57  56     2.207192787230    66.56676790   314.92893530
 Q    578 101  57     1.630766690854    82.08425315    99.95193375
 Q    578 101  57     0.866371744692    83.48410087   125.11367140
 Q    148 146 147     1.933907960581   110.82223975   150.29716460
 Q    581 148 146     1.592262541166   158.79513225    80.97340686
 Q    582 581 148     0.868907359849    23.64279674   172.97069898
 Q    136 135 134     2.147975791297   135.69756328   227.21315142
 Q    584 136 135     1.548709139897   126.87735056   211.01001729
 Q    584 136 135     0.842258867570   148.72771078   194.77338029
 Q    140  83  48     2.170944494915   114.84446664   352.26262611
 Q    587 140  83     1.596370884225    86.26098811    10.83726644
 Q    587 140  83     0.856387762640    74.30615625    31.71881228
 Q    172 170 138     2.239330257019   106.84525257    98.48955059
 Q    590 172 170     1.500466594097   149.21199681    33.57532632
 Q    590 172 170     0.808146026409   159.61774632   336.06594994
 Q     74  25  23     2.131407985347   109.31742019    46.99758325
 Q    593  74  25     1.525712948100   128.64725742    10.94367961
 Q    593  74  25     0.824499848393   148.05458053   348.73241017
 Q    423 422 284     2.447141189225   114.09533060   140.67657022
 Q    596 423 422     1.459691748281    81.01128883   188.76869756
 Q    597 596 423     0.814370922860    26.56859642     1.96965846
 Q    241 239 182     2.214023486777   112.96251012    92.83691973
 Q    599 241 239     1.458046638486   101.62519378    98.20446622
 Q    600 599 241     0.807836617145    25.96187628   176.20197021
 Q    376 375 374     2.090980631187   147.72608298   192.28392347
 Q    602 376 375     1.609036979065   153.28799129    16.70333271
 Q    602 376 375     0.858195781859   173.98765411   344.62163739
 Q    477 476 198     2.570700293694    90.90387931    90.26449113
 Q    605 477 476     1.497497913187    78.32209416   141.34530118
 Q    606 605 477     0.828070045346    26.75241285    25.75616992
 Q     32  29  13     2.019702948456   103.58726824   324.44318147
 Q    608  32  29     1.451791996121   141.68385094   114.10673831
 Q    609 608  32     0.801997506231    27.54009512   175.45736077
 Q    116  43  41     2.147882678360    19.57893911    16.31097805
 Q    611 116  43     1.551031914565   146.71448942   312.27401930
 Q    612 611 116     0.842674314311    24.51403529   338.11685748
 Q    355 354 353     2.031280384388    96.76866004   170.82411294
 Q    614 355 354     1.498632710173   144.18409419   284.27052777
 Q    614 355 354     0.832225930863   170.49995180   294.03704805
 Q    254 104  96     2.429506122651    73.66495275   152.89526094
 Q    617 254 104     1.612265486823    80.69264217   292.26050156
 Q    618 617 254     0.859883713068    23.08993784   353.19147985
 Q    334 332 173     2.028447682342    99.52804991   132.64987005
 Q    620 334 332     1.509635717648   136.72460959   254.64492164
 Q    620 334 332     0.829517932296   159.64867607   281.27421031
 Q    181 180 179     2.056283054446    95.67411401   139.14070209
 Q    623 181 180     1.542530388680   150.27834553   299.81036085
 Q    624 623 181     0.836839291621    25.73634261   169.00436852
 Q    556 555 554     1.925850461484   142.76753375   175.64821379
 Q    626 556 555     1.525155729754   150.72149430   211.54523628
 Q    627 626 556     0.830240928888    25.72980602   197.70955172

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.983402392639     0.00000000     0.00000000
 H      1   2   0     2.103800795941   102.07326776     0.00000000
 C      1   2   3     2.895538996661   107.41044974   229.80010301
 H      4   1   2     2.082303281105   106.86021260   170.70156596
 H      4   1   2     2.092226399530   105.33338220   292.07886940
 C      4   1   2     2.871264588752   111.63607627    51.23989158
 H      7   4   1     2.104055395768   109.63611450    43.30722006
 H      7   4   1     2.115987032806   112.82587522   298.27901379
 C      7   4   1     2.840252721415   112.70597634   170.19080296
 H     10   7   4     2.066119777532   113.30012299   152.42845152
 H     10   7   4     1.975283642259   106.29087635    24.68573585
 O     10   7   4     2.739255644588   101.07743061   273.97858888
 H     13  10   7     1.748583922544   110.66754625   181.60889222
 O      1   2   3     2.818987519604   108.15300262   108.16627272
 H     15   1   2     1.867485460043   107.17034139   212.83736983
 O      5   4   1     6.390823571678   139.70722046   336.82977455
 H     17   5   4     1.777347455125    49.24701873   169.09041057
 H     17   5   4     1.890576319433   153.07727141   228.57535597
 O     16  15   1     6.902158414668   116.22113041   197.88998653
 H     20  16  15     1.784365834202    71.68083584    16.23055045
 H     20  16  15     1.843040123274    37.38113336   161.08496146
 O     14  13  10     4.034554231936   157.83165058   180.93820084
 H     23  14  13     1.828352760436    75.36526807   209.25040865
 H     23  14  13     1.943847661125   105.79279943   316.81739062
 O      9   7   4     5.846648969376   159.19221333   227.90903804
 H     26   9   7     1.860108798979    66.42734770    39.30707809
 H     26   9   7     1.792452804300    48.78770278   180.35083582
 O     13  10   7     5.543987567994   129.53140026   355.77536112
 H     29  13  10     1.799313036463   108.43609923    89.45407890
 H     29  13  10     1.820229100483     7.08203432   123.83647404
 O     29  13  10     5.675379610986   137.00122279   322.52059517
 H     32  29  13     1.824050747979    11.20981838   356.01596049
 H     32  29  13     1.844783134341    94.10156459   214.16443670
 O     26   9   7     5.538541970404    95.63639328   292.76334681
 H     35  26   9     1.737726228913     7.64019941   332.61863427
 H     35  26   9     1.826398556414   105.41619430   216.44623970
 O     19  17   5     3.395254700095   151.69611354    72.71315506
 H     38  19  17     1.753071139335   111.27955592    42.41050410
 H     38  19  17     1.919909672291   125.71199527   275.92134828
 O     24  23  14     3.658609355934   156.11076679   232.77091106
 H     41  24  23     1.776845081545   119.32259758   181.11377641
 H     41  24  23     1.866337768369    96.16067941   292.95700316
 O     18  17   5     4.739145306034   118.12807421   106.72200895
 H     44  18  17     1.852606390501    83.07809267   228.31963821
 H     44  18  17     1.846234386539    52.13491926   109.43826384
 O     23  14  13     5.175400660009   112.66030328   119.69667669
 H     47  23  14     1.905252589930    21.66778537   240.08168089
 H     47  23  14     1.838189753995    90.67964687    22.25311880
 O     32  29  13     4.864200586379   117.12332626    70.92510183
 H     50  32  29     1.878923820118     3.82805884    67.16951094
 H     50  32  29     1.742343892154   107.49856175    30.68466970
 O     15   1   2     5.115680964349   125.55135290    73.55368260
 H     53  15   1     1.710176049810   115.58541546   162.48336411
 H     53  15   1     1.884995898382    13.49230177   120.58016757
 O     37  35  26     5.121715645279   117.00456404   349.05107334
 H     56  37  35     1.935009433309   104.60099434   253.82326885
 H     56  37  35     1.788463809027    78.84151180   358.93238996
 O     20  16  15     5.512237520120   161.08756105   216.10325259
 H     59  20  16     1.834202880207   114.07819055   201.39010339
 H     59  20  16     1.785766200003    18.70426610   115.60713268
 O     27  26   9     3.008584069583   167.76030866   169.59416174
 H     62  27  26     1.867198603259   113.46941665    10.70909680
 H     62  27  26     1.817480397868   141.79332954   194.44352975
 O     29  13  10     5.362095823805   100.33468422   208.04011757
 H     65  29  13     1.910306567461    98.56106547   239.39830907
 H     65  29  13     1.819051593664    13.63502874    55.95534774
 O     16  15   1     6.717730551145    84.10513929   136.34707888
 H     68  16  15     1.741113712741   119.73869196   262.58532834
 H     68  16  15     1.785266195457    19.46079550   299.95898747
 O     27  26   9     6.146027398457    84.24349712   111.26508319
 H     71  27  26     1.881203146253   108.47896188   327.86890760
 H     71  27  26     1.890292966749     9.43532551   226.33835951
 O     25  23  14     3.455564596844   168.48230389   134.80235984
 H     74  25  23     1.835078789626   118.49987907   149.52742002
 H     74  25  23     1.862890450923   104.80406646   272.51283562
 O     16  15   1     3.438159231860   164.60879459   203.98508415
 H     77  16  15     1.867389846011    97.22455984   137.90439640
 H     77  16  15     1.863657072540   110.66454612   234.86011351
 O     28  26   9     4.317228142013   162.11837925   206.55156738
 H     80  28  26     1.764441652766   143.87554918   139.10803811
 H     80  28  26     1.845847497518   112.64263472     0.12646842
 O     48  47  23     5.238667145230   132.22955221   181.77359492
 H     83  48  47     1.919165521227   112.35919237   137.13245765
 H     83  48  47     1.850967214150    62.51896944   236.12563612
 O     80  28  26     5.499882263013    71.10499431   241.39210886
 H     86  80  28     1.809110539827    98.79048118    82.67965987
 H     86  80  28     1.857034554467     6.46065892    53.18743587
 O     68  16  15     5.164625326967    98.05460448   144.57710716
 H     89  68  16     1.858187992190    11.51496861   182.54979050
 H     89  68  16     1.892464253116    88.25801624   341.46591540
 O     18  17   5     3.872463385462   161.23415714   301.91942643
 H     92  18  17     1.893596109828   158.30787552   130.67205338
 H     92  18  17     1.798916056197   100.66448556   279.84148104
 O     54  53  15     3.629356671246   164.77646402   139.19689524
 H     95  54  53     1.842264922346   115.44367129   142.99523389
 H     95  54  53     1.849712746223   116.83730950   267.20503910
 O     96  95  54     3.511282021339   165.94561882    25.66312553
 H     98  96  95     1.804465832446   104.61214926    25.75942146
 H     98  96  95     1.777046048019   107.10426487   263.07820693
 Q     57  56  37     4.595804633380   164.78647200   203.50753307
 Q    101  57  56     2.755956794534    78.82650618   172.58986746
 Q    101  57  56     1.548422729046    60.53561423   194.91562287
 Q     96  95  54     4.939600972832    79.48138901   233.06969695
 Q    104  96  95     2.905081339056   151.52293758    72.10286049
 Q    105 104  96     1.575401561048    24.02175997    16.18146324
 Q     86  80  28     8.892180568552   136.51492147   185.39432743
 Q    107  86  80     3.044453784722    49.33969659    16.58883020
 Q    107  86  80     1.636659937924    68.77829171     2.21800032
 Q     19  17   5     8.093853882187   113.72993584   247.64223184
 Q    110  19  17     2.909012272515    81.25875620   166.41214841
 Q    110  19  17     1.574154346690    58.03531432   156.92217164
 Q     71  27  26     3.786626418171    77.84144894    67.65127428
 Q    113  71  27     2.807181652345   128.14186026   160.89593160
 Q    114 113  71     1.557735077991    27.60759829   189.81893801
 Q     43  41  24    10.417945516981    90.07892406   152.77297080
 Q    116  43  41     3.089052025408    71.72761660   146.97940703
 Q    116  43  41     1.625384195916    72.04810929   123.23957943
 Q     63  62  27     9.157726711388   146.37042016   100.76203400
 Q    119  63  62     2.985647686280    77.45372283   225.53394157
 Q    119  63  62     1.613587118912    98.22675613   236.53893758
 Q     62  27  26     4.970123435545    88.07713455    94.25429881
 Q    122  62  27     2.897696465850   157.12226979    83.46048817
 Q    122  62  27     1.591975104080   171.79625022   196.45405316
 Q     34  32  29     4.936599835156   119.88322983   175.06858786
 Q    125  34  32     3.064387729886    83.29234191   324.94390989
 Q    125  34  32     1.633711687318    75.54884942   303.87535352
 Q     50  32  29     4.051821378900   155.86001378   154.90513593
 Q    128  50  32     3.043221912891   130.26494508    46.23035316
 Q    128  50  32     1.638404545948   144.46705798    74.46184166
 Q    120 119  63     5.079814434328   141.82218137   297.44194387
 Q    131 120 119     2.825819905122    74.63042814   124.76663073
 Q    132 131 120     1.527408482967    24.25054299    88.35824782
 Q    116  43  41     8.340288683572    94.72913121   359.19548016
 Q    134 116  43     3.003535259062    69.56398471    67.52787731
 Q    135 134 116     1.636332616844    23.73182742    47.75580357
 Q     49  47  23     7.476273424266    87.57844300   225.70852892
 Q    137  49  47     3.024329418079   133.83505766   287.42341367
 Q    138 137  49     1.617786585676    23.12645801   248.64354240
 Q     83  48  47    10.156587976616    82.79379480    50.27181842
 Q    140  83  48     2.861297485555   102.68491974   151.14107284
 Q    140  83  48     1.572679090878    80.09510402   161.78178854
 Q    138 137  49     7.724358148599    88.38121705   352.04445988
 Q    143 138 137     2.882684154060    99.40096285    19.23883225
 Q    144 143 138     1.580493552795    25.36859889   336.47609601
 Q     83  48  47     3.391518821709    74.94868652    48.95096021
 Q    146  83  48     2.832446701569   158.21370306   173.42270816
 Q    146  83  48     1.566878135686   172.39229597   291.63597857
 Q     89  68  16     4.071515711905   139.62340999   150.44169039
 Q    149  89  68     2.954990321248   165.29826964   137.10396370
 Q    150 149  89     1.587594903951    24.33341673   199.89929710
 Q     86  80  28     3.456391237511    95.36579391   194.50497511
 Q    152  86  80     3.052829028102   144.11625478    56.79449089
 Q    153 152  86     1.598243628248    22.65307585   162.32584800
 Q     59  20  16     3.516566579483   128.17325169   315.50363083
 Q    155  59  20     3.034584808115   163.58691193    54.18869747
 Q    156 155  59     1.618338335832    21.91955103   180.66288595
 Q    130 128  50     8.931290339287   126.92575046   165.84471294
 Q    158 130 128     2.932791643596    25.22510690   266.63594096
 Q    159 158 130     1.543803319203    24.32664702   354.02354184
 Q    137  49  47     4.903320434632    81.07893102    14.16696476
 Q    161 137  49     2.882622213469    82.36167992   109.72356687
 Q    162 161 137     1.573019657329    24.26379884   167.18164810
 Q     42  41  24     4.548747840057   135.35911726    88.31041682
 Q    164  42  41     2.714504602069    93.31264879   267.75176646
 Q    164  42  41     1.526940813487    71.51096189   250.76064975
 Q     65  29  13    11.213371192872   132.84838029   127.94765445
 Q    167  65  29     2.772042093545    51.29287408   152.95279522
 Q    168 167  65     1.562998871261    27.90549395     1.06720351
 Q    138 137  49     5.856413428598    94.32341804   149.05029468
 Q    170 138 137     2.914531177633   127.34286234   320.53116795
 Q    170 138 137     1.550381810423   123.38556123   350.10476611
 Q    128  50  32    11.202458460808    93.92794613   308.19276735
 Q    173 128  50     2.754984801419   126.09773665   154.69050144
 Q    173 128  50     1.530328179180   150.67560540   172.64107170
 Q     79  77  16     4.024140632010   141.65097512   358.74739360
 Q    176  79  77     3.015105274650    87.82241287   187.38539506
 Q    177 176  79     1.649266535401    24.01144667    16.11985722
 Q    127 125  34     5.744549875847   140.72785363   303.77737218
 Q    179 127 125     2.878593216136    90.19302319   338.17048422
 Q    180 179 127     1.580154597173    25.67316468   201.28498158
 Q    165 164  42     6.818586499725   102.43069119   184.73710356
 Q    182 165 164     2.813408122705   130.70113987   257.38086686
 Q    183 182 165     1.555900019096    25.40010088   300.09006725
 Q    107  86  80     5.342747407628    74.07758253   204.70939579
 Q    185 107  86     2.725663834242    78.24477211   267.21682872
 Q    185 107  86     1.509061980835    51.00463672   259.24397353
 Q    130 128  50     3.940702051097   104.26491986   110.44557714
 Q    188 130 128     2.823607516843   153.38464953   202.24435156
 Q    189 188 130     1.543803319203    26.94055869   196.76439411
 Q    105 104  96     6.193027831040   113.53816490   308.12839339
 Q    191 105 104     2.765722497422   107.96528658   205.41535046
 Q    191 105 104     1.533125856431    91.35990843   185.21434956
 Q     99  98  96     4.778354791108   109.92396625   156.59848001
 Q    194  99  98     2.850543980582   106.75234200   108.47541309
 Q    194  99  98     1.591414213705    96.42259292   134.60443676
 Q    134 116  43     6.454569784036   149.96404678    20.55828636
 Q    197 134 116     3.042752497199    39.31416746   132.16735343
 Q    197 134 116     1.629224512260    48.76598688   104.68357665
 Q    190 189 188     3.974629131515   102.12793774   254.56842342
 Q    200 190 189     3.075322451137   141.05684317   255.44250458
 Q    200 190 189     1.597349630903   147.57586952   220.21332874
 Q     53  15   1     3.808958546860    79.38211069   255.58341904
 Q    203  53  15     2.845026469904   135.47854121   119.18443922
 Q    204 203  53     1.569610667573    26.01397311   197.12464911
 Q     75  74  25     9.340792221668   142.28695981   264.32533453
 Q    206  75  74     3.046388576881    52.07695885   356.87385448
 Q    207 206  75     1.618669295650    23.63698329   251.19629098
 Q     49  47  23     5.206392698944   175.28546554   299.21755495
 Q    209  49  47     2.872943127483    64.30171922   240.81945920
 Q    209  49  47     1.576194729072    43.43500164   257.95892115
 Q     89  68  16     3.814720082718    88.19265881   245.08560893
 Q    212  89  68     2.937171852607   129.45874029   356.76894071
 Q    213 212  89     1.597014252875    23.65127433   119.49039320
 Q     40  38  19     6.194008018769    95.19285011   216.93557927
 Q    215  40  38     2.925110494921    97.44717689   218.34609767
 Q    215  40  38     1.574721384764    83.96422738   198.98524994
 Q    202 200 190     3.791574318385    91.10815812   305.95137813
 Q    218 202 200     3.186472770937   145.38321249    43.61733051
 Q    218 202 200     1.692439400743   165.13409255    55.51348066
 Q    189 188 130     6.188066854877   159.96675671    89.03211717
 Q    221 189 188     3.036290672142    62.19560032   174.99295510
 Q    221 189 188     1.633711687318    80.97251259   188.85326971
 Q    213 212  89     6.272211415736   129.67975262   207.92610867
 Q    224 213 212     2.748561026050   140.21408617   194.35605223
 Q    225 224 213     1.540909155735    27.36313336   266.94340348
 Q    112 110  19     4.341972215695    84.50440652    83.65569228
 Q    227 112 110     2.890725129663   121.44153671    86.57007167
 Q    227 112 110     1.590291839481   140.05895902   109.38253134
 Q    225 224 213     5.640476394343    88.98240161    96.94731450
 Q    230 225 224     2.802725704602    37.44441646   302.26877004
 Q    231 230 225     1.546922933926    26.73515367    33.63612340
 Q    110  19  17     4.856485867626    96.78896625   323.58772185
 Q    233 110  19     2.702638723017    83.67686184   129.30222461
 Q    234 233 110     1.500161683134    26.49551639    26.75323230
 Q    189 188 130     7.465757661516    87.29780697    40.97792506
 Q    236 189 188     2.921323468114    66.36916565    51.30349104
 Q    236 189 188     1.581171246053    67.39700614    77.14244124
 Q    182 165 164     5.020949351250    75.70603209    38.08098338
 Q    239 182 165     2.861235081981    80.69739666    66.60179525
 Q    239 182 165     1.570406760417    54.94486927    74.75823206
 Q    160 159 158     5.900577181724   123.65310852   166.05565422
 Q    242 160 159     2.858987646153    43.86984969    14.80653353
 Q    243 242 160     1.517792456819    25.46372673   189.04685494
 Q     75  74  25     4.586821190095   167.16978053   159.55782885
 Q    245  75  74     3.013505922028    68.84015225   236.55830140
 Q    245  75  74     1.626262782032    54.66810096   215.58370410
 Q    221 189 188     4.902409981074    69.30067068    11.51288287
 Q    248 221 189     2.750119682775    82.78904206   303.57966836
 Q    249 248 221     1.533708063514    26.60104142    43.93027351
 Q    173 128  50     6.203455993559   109.21671042   325.44181277
 Q    251 173 128     2.762040163183   141.14262061   327.05318928
 Q    252 251 173     1.536848170515    26.10691720    19.08045157
 Q    104  96  95     4.283847011198    76.30989635   224.74860578
 Q    254 104  96     2.897203471679    90.19288307   269.58512933
 Q    255 254 104     1.590179558488    24.52697207   150.22661954
 Q    207 206  75     5.562796549260    95.20611422    97.24758675
 Q    257 207 206     3.010482604385    98.76989203   294.50798547
 Q    257 207 206     1.602149001263   119.86047144   303.02587844
 Q    180 179 127     4.053055078348   132.65637245    66.13048223
 Q    260 180 179     2.949789253635    65.97796554   202.11863887
 Q    261 260 180     1.604153776606    23.39894588    72.84287185
 Q    248 221 189    10.283357622394    91.27409823   206.26249627
 Q    263 248 221     2.864041896732    66.26069602   234.06864192
 Q    264 263 248     1.564825605408    27.41172129    91.38571675
 Q    189 188 130     4.478850271157   111.82864169   195.77079573
 Q    266 189 188     2.973242516843   123.62898112   109.92606611
 Q    267 266 189     1.600364870419    22.99214391   107.00333719
 Q    247 245  75     3.857541610498   116.08722301   237.96247131
 Q    269 247 245     2.786112648269   139.18348672   269.48859387
 Q    270 269 247     1.529044199703    26.01240252   233.47663656
 Q    125  34  32     5.905537785944   105.55414315   138.83301531
 Q    272 125  34     2.702110141216   130.15556858   322.50348913
 Q    273 272 125     1.537428968000    29.12828778   246.96609324
 Q     40  38  19     4.120989693513   140.63905505   167.86451310
 Q    275  40  38     2.926148017063    86.42768539   176.46703073
 Q    275  40  38     1.601814628098    66.07620947   192.86418537
 Q    117 116  43     5.181779297843    80.21867442    37.97688287
 Q    278 117 116     2.889860253448   113.45408106   102.47387532
 Q    278 117 116     1.591975104080   108.13205762   129.25095079
 Q    236 189 188     5.249562604072   102.32628935   173.05610356
 Q    281 236 189     2.766561641653   125.17923318   311.13630421
 Q    281 236 189     1.527408482967   133.60969533   277.96484207
 Q     46  44  18     4.587249372037   118.03013590   208.29199832
 Q    284  46  44     2.904896946033    86.33236302   180.08722611
 Q    285 284  46     1.546345702318    23.60856981    46.30512733
 Q    181 180 179     3.836144051860   116.84002953   229.52468499
 Q    287 181 180     2.925903927304   151.19570984   161.22329535
 Q    288 287 181     1.576647788791    25.41376755   149.87536291
 Q     93  92  18     3.796186540131   141.46954841   137.19897904
 Q    290  93  92     2.813915797744    76.47255106   210.75122916
 Q    291 290  93     1.543224920726    26.67504753   297.40621955
 Q    177 176  79     3.750475620755   112.71364922   283.01123500
 Q    293 177 176     2.932608992909   112.30394924    39.55977291
 Q    293 177 176     1.602260443478   116.17922176    66.25989982
 Q    290  93  92     8.108510743624   148.67112643    93.69341412
 Q    296 290  93     2.773780676894   135.69523423    10.12581635
 Q    296 290  93     1.526473000727   108.34339955    13.43863004
 Q    292 291 290     3.898794004342   107.68034189   211.73077797
 Q    299 292 291     2.808771349081   169.25746035   197.10966259
 Q    299 292 291     1.547961408396   165.00824031    15.27105155
 Q    185 107  86     5.723343756847   128.40703859    55.79502113
 Q    302 185 107     3.007278131642    52.06849380   127.83400067
 Q    303 302 185     1.641561922158    24.36258621   350.10075582
 Q    231 230 225     4.446602289797   151.25424097   251.20106323
 Q    305 231 230     2.921812392548    73.91176197   293.45908103
 Q    305 231 230     1.589281024975    56.55715550   273.95238639
 Q     38  19  17     4.284847228434   109.95279342   142.96275178
 Q    308  38  19     2.734166633636   177.73183803   239.82638802
 Q    308  38  19     1.544150254295   149.28006452   190.34262320
 Q    119  63  62     4.364817411374    69.62759040    30.78966771
 Q    311 119  63     2.527857484645    70.69412848   108.82559785
 Q    312 311 119     1.460600612110    32.59250690   308.99396576
 Q    238 236 189     5.229695445498    82.57841593   179.57483679
 Q    314 238 236     2.781301979718   150.12904364    59.53528041
 Q    314 238 236     1.569041782531   133.41396542    21.83525513
 Q    143 138 137     3.663340244706    28.27958094   212.91618822
 Q    317 143 138     2.833077016618   105.69095952   177.72284071
 Q    318 317 143     1.548768629358    24.70975256   111.67365636
 Q     47  23  14     3.975886783436   106.43132984   304.63937548
 Q    320  47  23     3.047736342030   161.11627445   358.45457397
 Q    320  47  23     1.625054603660   178.02615189   154.99037437
 Q    102 101  57     5.306901452642   169.74843082   330.67573659
 Q    323 102 103     3.035114316795    84.38138023   173.72551676
 Q    324 323 102     1.613476459027    22.73226913    25.47947432
 Q    298 296 290     5.001387900067    82.15246052   270.40470144
 Q    326 298 296     2.822595561782   107.54209944   355.37848787
 Q    327 326 298     1.531144696426    26.68766462   112.30814054
 Q    272 125  34     4.143501964922    77.42534706    78.32023218
 Q    329 272 125     2.749600228706    91.30214294   357.43460875
 Q    330 329 272     1.527525377964    27.92446099    13.63719766
 Q    173 128  50     4.396568774320    65.15657610    44.69053758
 Q    332 173 128     2.907293143120    77.78209566   332.29368016
 Q    332 173 128     1.597237846051    72.96154779   357.12632147
 Q    191 105 104     3.616740326132   143.62022368    10.38957143
 Q    335 191 105     2.970238330447    88.94667755    29.36109084
 Q    335 191 105     1.573133163095    83.54565676     7.59883136
 Q    276 275  40     4.194936641136   154.16508733   272.19705539
 Q    338 276 275     2.905142800796    85.66932593   286.32226837
 Q    339 338 276     1.589393369443    24.82780708   312.76182897
 Q    138 137  49     5.281573255856   112.62863760    90.49791304
 Q    341 138 137     2.712398906337    49.78741508    34.02386326
 Q    342 341 138     1.510599366584    26.95795108    46.74571082
 Q    192 191 105     4.690557601182    91.12303967   101.41489551
 Q    344 192 191     2.731553206702   171.29101826    41.52112252
 Q    344 192 191     1.506812210850   145.74115088    11.98220721
 Q    310 308  38     3.178955245168   106.73892260    55.23794568
 Q    347 310 308     2.918143462559   133.25855332   207.83992801
 Q    348 347 310     1.602817538326    26.17983379   200.75896264
 Q    124 122 123     3.485456290273   113.19152531   237.70722096
 Q    350 124 122     2.824429463359   114.13295757    64.31263399
 Q    351 350 124     1.541025026635    27.30740150   155.81079765
 Q    175 173 128     3.708199341275   106.19461513   108.16545996
 Q    353 175 173     2.828472486803   154.41067828    76.15617535
 Q    354 353 175     1.573927474260    27.70610175   205.20790406
 Q    109 107  86     4.117955633565    93.11327763   159.20051002
 Q    356 109 107     2.769593349557   149.37221845   262.50036930
 Q    356 109 107     1.559453484556   139.60215977   310.92167719
 Q    280 278 117     4.130597256325   100.42814236   166.09393620
 Q    359 280 278     3.045685158305   129.23831119    33.01405312
 Q    359 280 278     1.652727295216   130.86201851    63.04048370
 Q     82  80  28     4.512371618754   144.42634924   302.88061971
 Q    362  82  80     2.922056824086    60.08677415   180.79121947
 Q    362  82  80     1.564483255226    47.32102789   204.35307488
 Q    151 150 149     6.336784581477   115.70033167   110.80622979
 Q    365 151 150     2.845277497960    22.30542127    75.53062019
 Q    366 365 151     1.542183256807    23.78323900   236.82520727
 Q    187 185 107     5.646139921766    92.41650891   252.09677888
 Q    368 187 185     3.034231750991    35.49194228   103.20604022
 Q    369 368 187     1.628895697057    21.82769976   183.95213207
 Q    314 238 236     4.189271805516    56.48940376   214.64353496
 Q    371 314 238     2.880453453637    80.03917415   165.00305335
 Q    371 314 238     1.547846056750    71.80459926   188.97149867
 Q    359 280 278     4.798341753800   117.03911575   274.20236590
 Q    374 359 280     2.939359509357    77.46041481   202.03283576
 Q    375 374 359     1.605043984098    25.83267953   142.28319190
 Q    171 170 138     3.982258760519   137.49359183   318.28697713
 Q    377 171 170     2.777897416864    93.16069688   227.95560144
 Q    377 171 170     1.523780290189    69.35902085   242.44334011
 Q    233 110  19     5.267728116005   101.96359647   270.33674834
 Q    380 233 110     3.058146786056    75.16249497   118.50048471
 Q    381 380 233     1.634476559233    22.37850265     3.86121119
 Q     69  68  16     4.938010235451   156.52395397   269.38372225
 Q    383  69  68     2.760358870581    79.00633024   320.61744077
 Q    384 383  69     1.534406420413    27.37963823   301.58536867
 Q     60  59  20     4.665251226859   160.94426264   170.01583638
 Q    386  60  59     3.005139918132    62.91860776   155.84139533
 Q    387 386  60     1.602706134848    23.37767040    12.10514941
 Q    245  75  74     4.168292093388   136.02325583     1.72199665
 Q    389 245  75     2.891404493774    70.76608149   126.19679264
 Q    389 245  75     1.574948142831    58.00638121    99.66915446
 Q    341 138 137     4.388845720114   132.08593974   306.66066108
 Q    392 341 138     3.061472984491    92.04401588   343.47846326
 Q    392 341 138     1.647533429408    77.94457027   321.96397639
 Q    268 267 266     6.524373552479    97.21462041   136.18371747
 Q    395 268 267     2.874993343956    23.92556674   208.23441445
 Q    396 395 268     1.586132149202    26.11513184   142.08997200
 Q    335 191 105     4.558981432875   130.36156651   164.69358940
 Q    398 335 191     2.854987836357    63.94537549   328.60815408
 Q    398 335 191     1.579476467711    49.55478878   355.40851056
 Q    298 296 290     4.359373334779   138.41496088   345.09835871
 Q    401 298 296     2.951423134013   141.28604054   201.49355986
 Q    401 298 296     1.614361525719   141.92184718   161.44962940
 Q    124 122 123     3.879695656886   132.19630823   127.67753062
 Q    404 124 122     2.826641208308   146.18661414   164.52534173
 Q    404 124 122     1.550727273749   163.68407118   113.62680605
 Q    397 396 395     3.795057534716   107.99336647   126.34506446
 Q    407 397 396     3.145471714149   144.03625655   143.83437648
 Q    408 407 397     1.667462473626    21.03093279   163.09796796
 Q    265 264 263     3.842887147329    99.87520968   238.90609020
 Q    410 265 264     2.982835580742   178.25825134     7.95997232
 Q    410 265 264     1.609376694204   157.73040533   105.88681265
 Q    409 408 407     3.745425756086   103.13412715   161.70888506
 Q    413 409 408     2.930050687765   156.21502790    24.41864540
 Q    414 413 409     1.595112445448    23.47094926   205.40963353
 Q    411 410 412     4.747878150973   113.09007791   193.33448819
 Q    416 411 410     2.946155164226    77.45956698   184.21099187
 Q    417 416 411     1.601703154865    23.95460542   354.53687418
 Q    293 177 176     5.071723592173   140.00741560   283.08056129
 Q    419 293 177     2.911773032625    76.36153546   323.83055142
 Q    419 293 177     1.604153776606    65.66792922   350.44026389
 Q    284  46  44     3.620490392145   100.48208393   346.60035653
 Q    422 284  46     2.665317866303    91.80470132   164.61571648
 Q    423 422 284     1.525068701441    29.57038127   298.40983816
 Q    177 176  79     3.910820079490    86.84380668   197.79852775
 Q    425 177 176     2.857050937556   160.00643357   356.98128275
 Q    425 177 176     1.560598037726   136.37744251     8.83985316
 Q    399 398 335     5.453587231971   158.60991199   282.46305065
 Q    428 399 398     2.929319333060    57.82183651   146.24879982
 Q    429 428 399     1.591638593574    24.28262853    46.80131249
 Q    374 359 280     6.694806574744    79.41203846   309.51641206
 Q    431 374 359     2.918999958699    73.31245248   147.00054229
 Q    431 374 359     1.596902444547    83.89673510   124.68583935
 Q    298 296 290     6.523853556683    90.28559042    86.84134057
 Q    434 298 296     3.011431422942   152.54353337   126.71303509
 Q    434 298 296     1.615577700722   129.57430106   130.16210855
 Q    405 404 124     4.866329162801   132.51609220    31.82658370
 Q    437 405 404     2.878034910423    62.00718807   123.53874835
 Q    437 405 404     1.581171246053    42.10079443   104.92142717
 Q    259 257 207     4.414078271772    95.24399799   237.03867737
 Q    440 259 257     2.915143744356   147.42297987   322.44463520
 Q    440 259 257     1.585231321557   155.30843877    18.80549150
 Q    302 185 107     4.910161637266   148.72558202   195.49312979
 Q    443 302 185     2.888562453583    57.69665009    61.45525940
 Q    443 302 185     1.595000503805    32.74442309    74.02608184
 Q    184 183 182     3.869003707065   113.76803040   193.83502352
 Q    446 184 183     2.928404882824   158.51184100   222.34998789
 Q    447 446 184     1.616240683186    25.10204082   179.10537753
 Q    290  93  92     5.090523761410   126.27189628   352.97498647
 Q    449 290  93     2.858550439551    66.17206809    96.44315770
 Q    449 290  93     1.569041782531    40.94240791    87.94438971
 Q    434 298 296     4.218324204823    47.07102028   318.73454808
 Q    452 434 298     2.874247979900    76.57280507   254.27275108
 Q    453 452 434     1.576194729072    24.45725811   310.15042554
 Q    438 437 405     4.655404670141   163.03152321   138.53976195
 Q    455 438 437     2.851045042983    64.12715267    30.18259403
 Q    456 455 438     1.552568446584    25.78643050   324.37742704
 Q    255 254 104     3.959731617948   140.47852453   311.94382033
 Q    458 255 254     2.928831661798    60.12011277    67.85799087
 Q    458 255 254     1.584893379185    55.54731896    97.93310872
 Q     37  35  26     4.493655901856   123.59002795   185.62616918
 Q    461  37  35     2.878407126264    89.20429831   136.24633798
 Q    462 461  37     1.576194729072    25.22704500    31.97487233
 Q    447 446 184     4.136040269535   125.22711340   231.81844508
 Q    464 447 446     2.937840476114   113.18460991   110.31996586
 Q    465 464 447     1.602371877942    23.74981232   220.66492151
 Q    452 434 298     4.552553815341   140.63633195    89.82913125
 Q    467 452 434     2.894675558742    82.28815800   346.29164715
 Q    468 467 452     1.569610667573    23.54375906   328.00668500
 Q    235 234 233     6.679079229423    93.54316713   126.07866713
 Q    470 235 234     2.757576021707    20.39716493   120.59578994
 Q    471 470 235     1.534057281703    28.80722246   160.74898297
 Q    468 467 452     4.667623550785   114.90994163   166.63737107
 Q    473 468 467     2.849980180081    66.27484345   174.61008110
 Q    473 468 467     1.539054034935    44.63023818   191.49980661
 Q    198 197 134     4.629559059360   136.74006240   130.05998820
 Q    476 198 197     2.977683150360    59.54386898   325.76593942
 Q    477 476 198     1.618338335832    23.45817513   300.60669126
 Q    288 287 181     4.632489306738   105.89794733   309.06000769
 Q    479 288 287     2.815184584804    80.35750216   160.57526312
 Q    479 288 287     1.550727273749    53.64776544   159.59404808
 Q    217 215  40     3.485046441514   107.69863023   281.37886504
 Q    482 217 215     3.007990531715   155.20405946    50.19437701
 Q    483 482 217     1.630539109982    23.75270710   236.67057521
 Q     63  62  27     4.176765023323   159.27651777   209.07457301
 Q    485  63  62     2.973602815253    76.11535533   241.76694471
 Q    485  63  62     1.615246107443    61.18392223   220.55756069
 Q     53  15   1     3.137685248063   129.28433206   358.83564887
 Q    488  53  15     2.802789410877   139.68264250   152.45301283
 Q    488  53  15     1.562541854038   166.37894003   155.94382454
 Q    134 116  43     5.877200181777    63.08295865   260.52386095
 Q    491 134 116     3.011550004243   114.46101897   111.53588547
 Q    491 134 116     1.628347524167   111.82230202   137.52724344
 Q    267 266 189     4.331926677502   124.45038592   245.43616653
 Q    494 267 266     2.852234713406    69.02007357    56.60763054
 Q    495 494 267     1.551417969622    25.35128428    81.05902109
 Q     64  62  27     4.704697038370   145.63884098   180.79430350
 Q    497  64  62     2.921384588143    66.99088923   208.81848358
 Q    497  64  62     1.581622880237    52.37446499   186.42899653
 Q    236 189 188     4.506313386057    36.92874168   278.51367806
 Q    500 236 189     2.966689477680    89.07402093   286.38452152
 Q    500 236 189     1.599695308349   110.59560410   294.61238919
 Q    331 330 329     3.936939524196    85.54529887   262.45361439
 Q    503 331 330     2.793408997670   146.23992070   283.59785817
 Q    504 503 331     1.569041782531    28.18764340   130.84262264
 Q    494 267 266     3.933990454434    98.42385779   298.99788069
 Q    506 494 267     2.950455017825    80.53137641   242.47561956
 Q    506 494 267     1.639058295211    57.82924673   228.10260758
 Q    416 411 410     4.435103095600   141.39603229   339.93425062
 Q    509 416 411     2.994247057374    79.48093087   139.55265461
 Q    509 416 411     1.617896950760    57.03649400   143.23145642
 Q    414 413 409     4.852807881406   126.31554413    68.38477629
 Q    512 414 413     2.944397079810    74.20522990   234.05511613
 Q    513 512 414     1.587144969153    23.14476178    11.44511710
 Q    445 443 302     3.731431614530   101.28705501    97.11792335
 Q    515 445 443     3.077527940562   120.18398342   121.23003442
 Q    515 445 443     1.648941716780   144.08896551   128.28257302
 Q    405 404 124     4.663030863453    92.22658800   286.79594436
 Q    518 405 404     2.930050687765    78.97309432   204.73989236
 Q    519 518 405     1.596455132929    24.59971931   240.67465828
 Q    129 128  50     5.322255226143   163.08731303   344.94096222
 Q    521 129 128     2.916368491803    70.40059476   199.15281291
 Q    522 521 129     1.549690652735    24.74221544   354.81103873
 Q    339 338 276     4.422685911397   100.37895406   263.42389828
 Q    524 339 338     3.108929744042    70.94724725   168.17856123
 Q    524 339 338     1.673021409973    94.25130797   169.85719867
 Q    493 491 134     3.246646292850    84.33635527   353.78732653
 Q    527 493 491     2.630115918107   130.42924175   153.96312489
 Q    528 527 493     1.488331795474    29.72800921   189.52510353
 Q    109 107  86     4.197787459807   104.32458993   251.47844557
 Q    530 109 107     2.797369198086   130.20767200    68.17645112
 Q    530 109 107     1.501827076048   150.05980085    94.79615573
 Q    466 465 464     4.107014458887   103.04618270   124.16819341
 Q    533 466 465     3.052127093846   125.61476622   228.81069660
 Q    534 533 466     1.638404545948    24.41433891   145.73482461
 Q    113  71  27     4.738278672949    91.28188733   245.97283688
 Q    536 113  71     2.951483630731   104.91696180   106.90916027
 Q    537 536 113     1.598355342757    23.84277680   229.51431503
 Q    403 401 298     3.866787888409    98.54381565   343.96666715
 Q    539 403 401     2.818037267034   144.95544722   338.80257430
 Q    539 403 401     1.559796938692   164.29338724   295.39232915
 Q    157 156 155     3.417688700654   100.40023759   132.69437667
 Q    542 157 156     3.004486271595   143.19805047   177.34047675
 Q    542 157 156     1.626152984727   165.53856635   186.40974406
 Q    141 140  83     4.948232636102   110.56043923   316.36464048
 Q    545 141 140     2.787906503177   121.51671422   194.65158034
 Q    546 545 141     1.544034617926    27.84983685    42.36638363
 Q    428 399 398     3.697397801392    98.92798935   305.82986299
 Q    548 428 399     3.168265490520    67.56870596   143.27696155
 Q    549 548 428     1.635786936161    21.55319399   264.06858019
 Q    420 419 293     4.275419243203   130.08555406   232.84773085
 Q    551 420 419     2.897326728086    78.34937226   217.13693242
 Q    551 420 419     1.581735768633    57.60372332   203.50207352
 Q     71  27  26     3.681136064098   105.91166478   186.73278090
 Q    554  71  27     3.022439581116   166.14103606    32.19791150
 Q    555 554  71     1.618669295650    22.44611885   202.52989088
 Q    126 125  34     5.741098715066    93.82913674   223.91339391
 Q    557 126 125     2.676348613063    45.90364085    52.29579007
 Q    557 126 125     1.496706045771    75.64917368    54.15901480
 Q    253 252 251     4.076249218681   118.13046531   129.27458327
 Q    560 253 252     2.965485512906   112.29342385    82.46458625
 Q    561 560 253     1.588044711271    24.21629107   161.98592259
 Q    526 524 339     4.536917219886   105.05793395   228.83644104
 Q    563 526 524     3.025746021186   158.97572247   339.15461103
 Q    563 526 524     1.638077573476   177.17887560   216.37636863
 Q    293 177 176     4.320163583790    66.26580927   196.35506295
 Q    566 293 177     2.734362539962    75.74753492    97.51953073
 Q    567 566 293     1.520965422717    27.74564307   289.17640027
 Q     68  16  15     4.182233337618   120.83847121    31.26618521
 Q    569  68  16     2.870580458248   151.66242662   181.48140970
 Q    570 569  68     1.598355342757    26.58358953   296.52806108
 Q    196 194  99     3.631668191336   136.19425540    16.53755745
 Q    572 196 194     2.906187451505   110.76638289   234.96676512
 Q    572 196 194     1.574834767879   134.60297586   231.23986528
 Q    210 209  49     4.005550812934   169.77390849   251.63019747
 Q    575 210 211     2.849666909382    77.82704309   139.61794552
 Q    575 210 211     1.537661225569    69.00689308   164.27745287
 Q    101  57  56     4.170989892631    66.56676790   314.92893530
 Q    578 101  57     3.081702434036    82.08425315    99.95193375
 Q    578 101  57     1.637205327635    83.48410087   125.11367140
 Q    148 146 147     3.654556413709   110.82223975   150.29716460
 Q    581 148 146     3.008940136105   158.79513225    80.97340686
 Q    582 581 148     1.641996945863    23.64279674   172.97069898
 Q    136 135 134     4.059085987845   135.69756328   227.21315142
 Q    584 136 135     2.926636135506   126.87735056   211.01001729
 Q    584 136 135     1.591638593574   148.72771078   194.77338029
 Q    140  83  48     4.102490547333   114.84446664   352.26262611
 Q    587 140  83     3.016703779350    86.26098811    10.83726644
 Q    587 140  83     1.618338335832    74.30615625    31.71881228
 Q    172 170 138     4.231720909169   106.84525257    98.48955059
 Q    590 172 170     2.835470935940   149.21199681    33.57532632
 Q    590 172 170     1.527174666129   159.61774632   336.06594994
 Q     74  25  23     4.027777371958   109.31742019    46.99758325
 Q    593  74  25     2.883179630887   128.64725742    10.94367961
 Q    593  74  25     1.558078910922   148.05458053   348.73241017
 Q    423 422 284     4.624426658673   114.09533060   140.67657022
 Q    596 423 422     2.758417644196    81.01128883   188.76869756
 Q    597 596 423     1.538938015634    26.56859642     1.96965846
 Q    241 239 182     4.183898044078   112.96251012    92.83691973
 Q    599 241 239     2.755308837223   101.62519378    98.20446622
 Q    600 599 241     1.526589967357    25.96187628   176.20197021
 Q    376 375 374     3.951380744278   147.72608298   192.28392347
 Q    602 376 375     3.040639229786   153.28799129    16.70333271
 Q    602 376 375     1.621754996999   173.98765411   344.62163739
 Q    477 476 198     4.857919527473    90.90387931    90.26449113
 Q    605 477 476     2.829860942042    78.32209416   141.34530118
 Q    606 605 477     1.564825605408    26.75241285    25.75616992
 Q     32  29  13     3.816685444454   103.58726824   324.44318147
 Q    608  32  29     2.743489276087   141.68385094   114.10673831
 Q    609 608  32     1.515555646864    27.54009512   175.45736077
 Q    116  43  41     4.058910029894    19.57893911    16.31097805
 Q    611 116  43     2.931025543500   146.71448942   312.27401930
 Q    612 611 116     1.592423674138    24.51403529   338.11685748
 Q    355 354 353     3.838563627700    96.76866004   170.82411294
 Q    614 355 354     2.832005397563   144.18409419   284.27052777
 Q    614 355 354     1.572679090878   170.49995180   294.03704805
 Q    254 104  96     4.591101212496    73.66495275   152.89526094
 Q    617 254 104     3.046740225268    80.69264217   292.26050156
 Q    618 617 254     1.624944724718    23.08993784   353.19147985
 Q    334 332 173     3.833210596614    99.52804991   132.64987005
 Q    620 334 332     2.852798068341   136.72460959   254.64492164
 Q    620 334 332     1.567561715215   159.64867607   281.27421031
 Q    181 180 179     3.885811826725    95.67411401   139.14070209
 Q    623 181 180     2.914959987856   150.27834553   299.81036085
 Q    624 623 181     1.581397079268    25.73634261   169.00436852
 Q    556 555 554     3.639329947092   142.76753375   175.64821379
 Q    626 556 555     2.882126640815   150.72149430   211.54523628
 Q    627 626 556     1.568927980770    25.72980602   197.70955172

---------------------
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 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4

-------------------------
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 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4

-------------------------------------
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 final098.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    628
Number of basis functions                   ...   2692
Number of shells                            ...   1076
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            ...   2392
   # of shells in Aux-J                     ...    840
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1076
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 872
Organizing shell pair data                  ... done (  2.3 sec)
Shell pair information
Total number of shell pairs                 ...    579426
Shell pairs after pre-screening             ...    212825
Total number of primitive shell pairs       ...    815026
Primitive shell pairs kept                  ...    252934
          la=0 lb=0:  55681 shell pairs
          la=1 lb=0:  61661 shell pairs
          la=1 lb=1:  16969 shell pairs
          la=2 lb=0:  31562 shell pairs
          la=2 lb=1:  18131 shell pairs
          la=2 lb=2:   4722 shell pairs
          la=3 lb=0:  12305 shell pairs
          la=3 lb=1:   7288 shell pairs
          la=3 lb=2:   3724 shell pairs
          la=3 lb=3:    782 shell pairs

Calculating one electron integrals          ... done (  1.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.6 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4630.746898948281 Eh

SHARK setup successfully completed in   7.5 seconds

Maximum memory used throughout the entire GTOINT-calculation: 308.6 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       .... 2392
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final098.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  330
 Basis Dimension        Dim             .... 2488
 Nuclear Repulsion      ENuc            ....   4630.7468989483 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                        ... 5.807e-06
Time for diagonalization                   ...    0.994 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.182 sec
Total time needed                          ...    2.217 sec

Time for model grid setup =    1.954 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.0 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.6 sec)
  promolecular density results
     # of electrons  =    329.973580030
     EX              =   -285.930950170
     EC              =    -11.246224239
     EX+EC           =   -297.177174409
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.1 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   6.7 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                  ...   427207
Total number of batches                      ...     6855
Average number of points per batch           ...       62
Average number of grid points per atom       ...      680
Time for grid setup =    6.756 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                  ...    54401
Total number of batches                      ...     1078
Average number of points per batch           ...       50
Average number of grid points per atom       ...       87
UseSFitting                                  ... on

GRIDX 2
-------
General Integration Accuracy     IntAcc      ... 4.020
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   119037
Total number of batches                      ...     2037
Average number of points per batch           ...       58
Average number of grid points per atom       ...      190
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                  ...   254431
Total number of batches                      ...     4146
Average number of points per batch           ...       61
Average number of grid points per atom       ...      405
UseSFitting                                  ... on

Time for X-Grid setup             =   11.962 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.209 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2617.1698851678   0.000000000000 0.74263753  0.00075190  0.4123288 0.7000
  1  -2618.6708309570  -1.500945789181 0.53512126  0.00052588  0.1620460 0.7000
                               ***Turning on DIIS***
  2  -2619.1462695028  -0.475438545842 0.20000288  0.00047397  0.0358696 0.0000
  3  -2620.0081347732  -0.861865270386 0.50295305  0.00043710  0.0939638 0.0000
  4  -2620.1697937073  -0.161658934135 0.11883405  0.00011315  0.0167048 0.0000
  5  -2620.1751171442  -0.005323436933 0.02775686  0.00003139  0.0048544 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  -2620.17546719  -0.0003500495  0.000215  0.000215  0.004954  0.000009
               *** Restarting incremental Fock matrix formation ***
  7  -2620.17547766  -0.0000104705  0.000077  0.000196  0.009538  0.000028
  8  -2620.17547986  -0.0000021961  0.000092  0.000096  0.002372  0.000006
  9  -2620.17548604  -0.0000061790  0.000016  0.000047  0.003308  0.000006
 10  -2620.17548611  -0.0000000746  0.000017  0.000015  0.000450  0.000001
 11  -2620.17548628  -0.0000001682  0.000004  0.000011  0.000991  0.000002
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -58.109989675 Eh
New exchange energy                            =    -58.110037064 Eh
Exchange energy change after final integration =     -0.000047389 Eh
Total energy after final integration           =  -2620.175533707 Eh
Final COS-X integration done in                =    70.847 sec

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

Total Energy       :        -2620.17553371 Eh          -71298.60102 eV

Components:
Nuclear Repulsion  :         4630.74689895 Eh          126009.02930 eV
Electronic Energy  :        -7250.92243266 Eh         -197307.63032 eV
One Electron Energy:       -12948.82764902 Eh         -352355.51374 eV
Two Electron Energy:         5697.90521636 Eh          155047.88342 eV
Max COSX asymmetry :            0.00001844 Eh               0.00050 eV

Virial components:
Potential Energy   :        -5055.46784238 Eh         -137566.27373 eV
Kinetic Energy     :         2435.29230867 Eh           66267.67270 eV
Virial Ratio       :            2.07591829


DFT components:
N(Alpha)           :      165.000352192655 electrons
N(Beta)            :      165.000352192655 electrons
N(Total)           :      330.000704385310 electrons
E(X)               :     -231.465498533968 Eh       
E(C)               :      -13.355352726796 Eh       
E(XC)              :     -244.820851260764 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -3.5904e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.2188e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    8.4553e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.8163e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.0612e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final098.orca.gbw) ****
             **** DENSITY final098.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final098.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final098.orca.gbw) ****
             **** DENSITY final098.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.177713      -521.8521 
   1   2.0000     -19.167987      -521.5874 
   2   2.0000     -19.162670      -521.4428 
   3   2.0000     -19.151848      -521.1483 
   4   2.0000     -19.150831      -521.1206 
   5   2.0000     -19.149917      -521.0957 
   6   2.0000     -19.148732      -521.0635 
   7   2.0000     -19.148230      -521.0498 
   8   2.0000     -19.146082      -520.9914 
   9   2.0000     -19.143010      -520.9078 
  10   2.0000     -19.140317      -520.8345 
  11   2.0000     -19.138601      -520.7878 
  12   2.0000     -19.137996      -520.7714 
  13   2.0000     -19.137419      -520.7556 
  14   2.0000     -19.137195      -520.7495 
  15   2.0000     -19.135901      -520.7143 
  16   2.0000     -19.134505      -520.6763 
  17   2.0000     -19.131682      -520.5995 
  18   2.0000     -19.131357      -520.5907 
  19   2.0000     -19.127783      -520.4934 
  20   2.0000     -19.127145      -520.4761 
  21   2.0000     -19.126988      -520.4718 
  22   2.0000     -19.126249      -520.4517 
  23   2.0000     -19.123846      -520.3863 
  24   2.0000     -19.119917      -520.2794 
  25   2.0000     -19.114554      -520.1335 
  26   2.0000     -19.112342      -520.0733 
  27   2.0000     -19.111868      -520.0604 
  28   2.0000     -19.100237      -519.7439 
  29   2.0000     -19.092080      -519.5219 
  30   2.0000     -10.225605      -278.2529 
  31   2.0000     -10.216538      -278.0061 
  32   2.0000     -10.173790      -276.8429 
  33   2.0000     -10.170120      -276.7430 
  34   2.0000      -1.049847       -28.5678 
  35   2.0000      -1.044636       -28.4260 
  36   2.0000      -1.041446       -28.3392 
  37   2.0000      -1.040085       -28.3022 
  38   2.0000      -1.037988       -28.2451 
  39   2.0000      -1.034556       -28.1517 
  40   2.0000      -1.032236       -28.0886 
  41   2.0000      -1.030582       -28.0436 
  42   2.0000      -1.029153       -28.0047 
  43   2.0000      -1.028928       -27.9985 
  44   2.0000      -1.024869       -27.8881 
  45   2.0000      -1.023887       -27.8614 
  46   2.0000      -1.020037       -27.7566 
  47   2.0000      -1.019157       -27.7327 
  48   2.0000      -1.017859       -27.6974 
  49   2.0000      -1.016990       -27.6737 
  50   2.0000      -1.016178       -27.6516 
  51   2.0000      -1.014306       -27.6007 
  52   2.0000      -1.006914       -27.3995 
  53   2.0000      -1.004692       -27.3391 
  54   2.0000      -1.003148       -27.2970 
  55   2.0000      -1.002889       -27.2900 
  56   2.0000      -1.002661       -27.2838 
  57   2.0000      -1.000795       -27.2330 
  58   2.0000      -0.998892       -27.1812 
  59   2.0000      -0.996887       -27.1267 
  60   2.0000      -0.995153       -27.0795 
  61   2.0000      -0.985802       -26.8250 
  62   2.0000      -0.983415       -26.7601 
  63   2.0000      -0.981510       -26.7082 
  64   2.0000      -0.801874       -21.8201 
  65   2.0000      -0.725360       -19.7380 
  66   2.0000      -0.635357       -17.2889 
  67   2.0000      -0.592264       -16.1163 
  68   2.0000      -0.579591       -15.7715 
  69   2.0000      -0.569249       -15.4901 
  70   2.0000      -0.566474       -15.4146 
  71   2.0000      -0.561927       -15.2908 
  72   2.0000      -0.552499       -15.0343 
  73   2.0000      -0.552061       -15.0223 
  74   2.0000      -0.547355       -14.8943 
  75   2.0000      -0.546886       -14.8815 
  76   2.0000      -0.543774       -14.7968 
  77   2.0000      -0.542143       -14.7525 
  78   2.0000      -0.540367       -14.7041 
  79   2.0000      -0.539392       -14.6776 
  80   2.0000      -0.539272       -14.6744 
  81   2.0000      -0.538246       -14.6464 
  82   2.0000      -0.537790       -14.6340 
  83   2.0000      -0.536287       -14.5931 
  84   2.0000      -0.533208       -14.5093 
  85   2.0000      -0.532862       -14.4999 
  86   2.0000      -0.530679       -14.4405 
  87   2.0000      -0.528187       -14.3727 
  88   2.0000      -0.524016       -14.2592 
  89   2.0000      -0.522607       -14.2209 
  90   2.0000      -0.521090       -14.1796 
  91   2.0000      -0.519123       -14.1261 
  92   2.0000      -0.514932       -14.0120 
  93   2.0000      -0.512557       -13.9474 
  94   2.0000      -0.510902       -13.9023 
  95   2.0000      -0.498162       -13.5557 
  96   2.0000      -0.497570       -13.5396 
  97   2.0000      -0.488022       -13.2798 
  98   2.0000      -0.484970       -13.1967 
  99   2.0000      -0.460478       -12.5302 
 100   2.0000      -0.446793       -12.1578 
 101   2.0000      -0.444082       -12.0841 
 102   2.0000      -0.435006       -11.8371 
 103   2.0000      -0.431905       -11.7527 
 104   2.0000      -0.430316       -11.7095 
 105   2.0000      -0.429767       -11.6946 
 106   2.0000      -0.427727       -11.6391 
 107   2.0000      -0.426696       -11.6110 
 108   2.0000      -0.423709       -11.5297 
 109   2.0000      -0.422544       -11.4980 
 110   2.0000      -0.421974       -11.4825 
 111   2.0000      -0.419407       -11.4127 
 112   2.0000      -0.414494       -11.2789 
 113   2.0000      -0.410454       -11.1690 
 114   2.0000      -0.408523       -11.1165 
 115   2.0000      -0.406973       -11.0743 
 116   2.0000      -0.404945       -11.0191 
 117   2.0000      -0.404523       -11.0076 
 118   2.0000      -0.403435       -10.9780 
 119   2.0000      -0.394435       -10.7331 
 120   2.0000      -0.391641       -10.6571 
 121   2.0000      -0.390584       -10.6283 
 122   2.0000      -0.389140       -10.5890 
 123   2.0000      -0.386832       -10.5262 
 124   2.0000      -0.382889       -10.4189 
 125   2.0000      -0.382109       -10.3977 
 126   2.0000      -0.378477       -10.2989 
 127   2.0000      -0.375984       -10.2311 
 128   2.0000      -0.374052       -10.1785 
 129   2.0000      -0.367880       -10.0105 
 130   2.0000      -0.366654        -9.9772 
 131   2.0000      -0.362457        -9.8629 
 132   2.0000      -0.359455        -9.7813 
 133   2.0000      -0.358426        -9.7533 
 134   2.0000      -0.356154        -9.6914 
 135   2.0000      -0.354270        -9.6402 
 136   2.0000      -0.346916        -9.4401 
 137   2.0000      -0.346087        -9.4175 
 138   2.0000      -0.343865        -9.3571 
 139   2.0000      -0.342749        -9.3267 
 140   2.0000      -0.339947        -9.2504 
 141   2.0000      -0.337800        -9.1920 
 142   2.0000      -0.334626        -9.1056 
 143   2.0000      -0.334393        -9.0993 
 144   2.0000      -0.331866        -9.0305 
 145   2.0000      -0.329434        -8.9643 
 146   2.0000      -0.327080        -8.9003 
 147   2.0000      -0.326210        -8.8766 
 148   2.0000      -0.324656        -8.8343 
 149   2.0000      -0.324311        -8.8250 
 150   2.0000      -0.323994        -8.8163 
 151   2.0000      -0.323921        -8.8143 
 152   2.0000      -0.321461        -8.7474 
 153   2.0000      -0.321371        -8.7450 
 154   2.0000      -0.320985        -8.7345 
 155   2.0000      -0.319939        -8.7060 
 156   2.0000      -0.315062        -8.5733 
 157   2.0000      -0.313446        -8.5293 
 158   2.0000      -0.309652        -8.4261 
 159   2.0000      -0.309359        -8.4181 
 160   2.0000      -0.303474        -8.2579 
 161   2.0000      -0.299058        -8.1378 
 162   2.0000      -0.294321        -8.0089 
 163   2.0000      -0.292442        -7.9577 
 164   2.0000      -0.283471        -7.7136 
 165   0.0000      -0.028912        -0.7867 
 166   0.0000      -0.023307        -0.6342 
 167   0.0000      -0.017235        -0.4690 
 168   0.0000      -0.010341        -0.2814 
 169   0.0000       0.002929         0.0797 
 170   0.0000       0.007480         0.2035 
 171   0.0000       0.010168         0.2767 
 172   0.0000       0.014632         0.3981 
 173   0.0000       0.019147         0.5210 
 174   0.0000       0.023278         0.6334 
 175   0.0000       0.028342         0.7712 
 176   0.0000       0.030876         0.8402 
 177   0.0000       0.035430         0.9641 
 178   0.0000       0.037297         1.0149 
 179   0.0000       0.042173         1.1476 
 180   0.0000       0.046225         1.2578 
 181   0.0000       0.046748         1.2721 
 182   0.0000       0.049734         1.3533 
 183   0.0000       0.054156         1.4737 
 184   0.0000       0.056882         1.5478 
 185   0.0000       0.058599         1.5946 
 186   0.0000       0.062527         1.7014 
 187   0.0000       0.063510         1.7282 
 188   0.0000       0.067506         1.8369 
 189   0.0000       0.070376         1.9150 
 190   0.0000       0.072279         1.9668 
 191   0.0000       0.078470         2.1353 
 192   0.0000       0.080156         2.1812 
 193   0.0000       0.082094         2.2339 
 194   0.0000       0.084921         2.3108 
 195   0.0000       0.085238         2.3195 
 196   0.0000       0.085902         2.3375 
 197   0.0000       0.089702         2.4409 
 198   0.0000       0.091870         2.4999 
 199   0.0000       0.092667         2.5216 
 200   0.0000       0.094064         2.5596 
 201   0.0000       0.098257         2.6737 
 202   0.0000       0.100698         2.7401 
 203   0.0000       0.102864         2.7991 
 204   0.0000       0.103728         2.8226 
 205   0.0000       0.105327         2.8661 
 206   0.0000       0.106211         2.8902 
 207   0.0000       0.108990         2.9658 
 208   0.0000       0.109434         2.9778 
 209   0.0000       0.112002         3.0477 
 210   0.0000       0.114052         3.1035 
 211   0.0000       0.115110         3.1323 
 212   0.0000       0.117594         3.1999 
 213   0.0000       0.119414         3.2494 
 214   0.0000       0.121383         3.3030 
 215   0.0000       0.122208         3.3254 
 216   0.0000       0.124566         3.3896 
 217   0.0000       0.125724         3.4211 
 218   0.0000       0.127823         3.4782 
 219   0.0000       0.128765         3.5039 
 220   0.0000       0.130037         3.5385 
 221   0.0000       0.131633         3.5819 
 222   0.0000       0.133520         3.6333 
 223   0.0000       0.135208         3.6792 
 224   0.0000       0.135428         3.6852 
 225   0.0000       0.136035         3.7017 
 226   0.0000       0.138123         3.7585 
 227   0.0000       0.140185         3.8146 
 228   0.0000       0.141042         3.8380 
 229   0.0000       0.141755         3.8574 
 230   0.0000       0.144651         3.9362 
 231   0.0000       0.145732         3.9656 
 232   0.0000       0.148534         4.0418 
 233   0.0000       0.149757         4.0751 
 234   0.0000       0.152076         4.1382 
 235   0.0000       0.152357         4.1458 
 236   0.0000       0.152973         4.1626 
 237   0.0000       0.154046         4.1918 
 238   0.0000       0.155458         4.2302 
 239   0.0000       0.156115         4.2481 
 240   0.0000       0.156681         4.2635 
 241   0.0000       0.158344         4.3088 
 242   0.0000       0.161054         4.3825 
 243   0.0000       0.162209         4.4139 
 244   0.0000       0.163191         4.4406 
 245   0.0000       0.163891         4.4597 
 246   0.0000       0.166308         4.5255 
 247   0.0000       0.169005         4.5989 
 248   0.0000       0.170254         4.6328 
 249   0.0000       0.170664         4.6440 
 250   0.0000       0.172668         4.6985 
 251   0.0000       0.174090         4.7372 
 252   0.0000       0.174663         4.7528 
 253   0.0000       0.175637         4.7793 
 254   0.0000       0.177469         4.8292 
 255   0.0000       0.178108         4.8466 
 256   0.0000       0.179907         4.8955 
 257   0.0000       0.180907         4.9227 
 258   0.0000       0.182857         4.9758 
 259   0.0000       0.183378         4.9900 
 260   0.0000       0.185161         5.0385 
 261   0.0000       0.185302         5.0423 
 262   0.0000       0.186115         5.0644 
 263   0.0000       0.189198         5.1483 
 264   0.0000       0.192282         5.2323 
 265   0.0000       0.193375         5.2620 
 266   0.0000       0.194690         5.2978 
 267   0.0000       0.195777         5.3274 
 268   0.0000       0.196350         5.3430 
 269   0.0000       0.198425         5.3994 
 270   0.0000       0.200885         5.4664 
 271   0.0000       0.202955         5.5227 
 272   0.0000       0.205554         5.5934 
 273   0.0000       0.206871         5.6292 
 274   0.0000       0.207915         5.6577 
 275   0.0000       0.210536         5.7290 
 276   0.0000       0.211270         5.7490 
 277   0.0000       0.213001         5.7961 
 278   0.0000       0.214004         5.8234 
 279   0.0000       0.215245         5.8571 
 280   0.0000       0.217347         5.9143 
 281   0.0000       0.219057         5.9608 
 282   0.0000       0.219429         5.9710 
 283   0.0000       0.221417         6.0251 
 284   0.0000       0.223289         6.0760 
 285   0.0000       0.223810         6.0902 
 286   0.0000       0.225092         6.1251 
 287   0.0000       0.226860         6.1732 
 288   0.0000       0.227880         6.2009 
 289   0.0000       0.229750         6.2518 
 290   0.0000       0.230821         6.2810 
 291   0.0000       0.233295         6.3483 
 292   0.0000       0.233883         6.3643 
 293   0.0000       0.236676         6.4403 
 294   0.0000       0.238142         6.4802 
 295   0.0000       0.240355         6.5404 
 296   0.0000       0.241710         6.5773 
 297   0.0000       0.243920         6.6374 
 298   0.0000       0.244455         6.6520 
 299   0.0000       0.246099         6.6967 
 300   0.0000       0.247702         6.7403 
 301   0.0000       0.249414         6.7869 
 302   0.0000       0.250812         6.8249 
 303   0.0000       0.252259         6.8643 
 304   0.0000       0.253014         6.8849 
 305   0.0000       0.254872         6.9354 
 306   0.0000       0.257103         6.9961 
 307   0.0000       0.258724         7.0402 
 308   0.0000       0.260641         7.0924 
 309   0.0000       0.261045         7.1034 
 310   0.0000       0.262305         7.1377 
 311   0.0000       0.265137         7.2147 
 312   0.0000       0.267111         7.2684 
 313   0.0000       0.269318         7.3285 
 314   0.0000       0.271239         7.3808 
 315   0.0000       0.273601         7.4451 
 316   0.0000       0.274298         7.4640 
 317   0.0000       0.274834         7.4786 
 318   0.0000       0.277287         7.5454 
 319   0.0000       0.279136         7.5957 
 320   0.0000       0.279849         7.6151 
 321   0.0000       0.283449         7.7130 
 322   0.0000       0.285430         7.7670 
 323   0.0000       0.287409         7.8208 
 324   0.0000       0.288961         7.8630 
 325   0.0000       0.290904         7.9159 
 326   0.0000       0.292495         7.9592 
 327   0.0000       0.294814         8.0223 
 328   0.0000       0.295032         8.0282 
 329   0.0000       0.296899         8.0790 
 330   0.0000       0.298330         8.1180 
 331   0.0000       0.301288         8.1985 
 332   0.0000       0.301636         8.2079 
 333   0.0000       0.302212         8.2236 
 334   0.0000       0.304814         8.2944 
 335   0.0000       0.305968         8.3258 
 336   0.0000       0.309141         8.4121 
 337   0.0000       0.309629         8.4254 
 338   0.0000       0.310359         8.4453 
 339   0.0000       0.313475         8.5301 
 340   0.0000       0.317655         8.6438 
 341   0.0000       0.320210         8.7134 
 342   0.0000       0.320392         8.7183 
 343   0.0000       0.323407         8.8003 
 344   0.0000       0.325011         8.8440 
 345   0.0000       0.329113         8.9556 
 346   0.0000       0.330851         9.0029 
 347   0.0000       0.331816         9.0292 
 348   0.0000       0.334245         9.0953 
 349   0.0000       0.336711         9.1624 
 350   0.0000       0.338527         9.2118 
 351   0.0000       0.343490         9.3468 
 352   0.0000       0.344773         9.3817 
 353   0.0000       0.346975         9.4417 
 354   0.0000       0.349632         9.5140 
 355   0.0000       0.350324         9.5328 
 356   0.0000       0.352178         9.5832 
 357   0.0000       0.354343         9.6422 
 358   0.0000       0.360802         9.8179 
 359   0.0000       0.363441         9.8897 
 360   0.0000       0.366152         9.9635 
 361   0.0000       0.368815        10.0360 
 362   0.0000       0.369363        10.0509 
 363   0.0000       0.370983        10.0950 
 364   0.0000       0.373331        10.1588 
 365   0.0000       0.376675        10.2499 
 366   0.0000       0.380505        10.3541 
 367   0.0000       0.382455        10.4071 
 368   0.0000       0.386532        10.5181 
 369   0.0000       0.388640        10.5754 
 370   0.0000       0.390416        10.6237 
 371   0.0000       0.392959        10.6930 
 372   0.0000       0.395781        10.7698 
 373   0.0000       0.397113        10.8060 
 374   0.0000       0.399347        10.8668 
 375   0.0000       0.403453        10.9785 
 376   0.0000       0.406414        11.0591 
 377   0.0000       0.408951        11.1281 
 378   0.0000       0.410993        11.1837 
 379   0.0000       0.412340        11.2203 
 380   0.0000       0.414383        11.2759 
 381   0.0000       0.418529        11.3887 
 382   0.0000       0.421042        11.4571 
 383   0.0000       0.425224        11.5709 
 384   0.0000       0.426592        11.6082 
 385   0.0000       0.427844        11.6422 
 386   0.0000       0.428671        11.6647 
 387   0.0000       0.429670        11.6919 
 388   0.0000       0.433464        11.7951 
 389   0.0000       0.435785        11.8583 
 390   0.0000       0.437419        11.9028 
 391   0.0000       0.440867        11.9966 
 392   0.0000       0.441448        12.0124 
 393   0.0000       0.442887        12.0516 
 394   0.0000       0.443564        12.0700 
 395   0.0000       0.445339        12.1183 
 396   0.0000       0.448843        12.2136 
 397   0.0000       0.451578        12.2881 
 398   0.0000       0.453122        12.3301 
 399   0.0000       0.455766        12.4020 
 400   0.0000       0.456505        12.4221 
 401   0.0000       0.459732        12.5099 
 402   0.0000       0.461070        12.5464 
 403   0.0000       0.463532        12.6133 
 404   0.0000       0.466741        12.7007 
 405   0.0000       0.467210        12.7134 
 406   0.0000       0.468739        12.7550 
 407   0.0000       0.469687        12.7808 
 408   0.0000       0.472274        12.8512 
 409   0.0000       0.475017        12.9259 
 410   0.0000       0.476627        12.9697 
 411   0.0000       0.479300        13.0424 
 412   0.0000       0.482603        13.1323 
 413   0.0000       0.484513        13.1843 
 414   0.0000       0.485433        13.2093 
 415   0.0000       0.487988        13.2788 
 416   0.0000       0.488263        13.2863 
 417   0.0000       0.491443        13.3728 
 418   0.0000       0.494553        13.4575 
 419   0.0000       0.495587        13.4856 
 420   0.0000       0.496194        13.5021 
 421   0.0000       0.498372        13.5614 
 422   0.0000       0.501264        13.6401 
 423   0.0000       0.503086        13.6897 
 424   0.0000       0.504980        13.7412 
 425   0.0000       0.506529        13.7834 
 426   0.0000       0.507920        13.8212 
 427   0.0000       0.510453        13.8901 
 428   0.0000       0.513451        13.9717 
 429   0.0000       0.515612        14.0305 
 430   0.0000       0.517040        14.0694 
 431   0.0000       0.517916        14.0932 
 432   0.0000       0.518735        14.1155 
 433   0.0000       0.521268        14.1844 
 434   0.0000       0.525256        14.2929 
 435   0.0000       0.525982        14.3127 
 436   0.0000       0.527412        14.3516 
 437   0.0000       0.530057        14.4236 
 438   0.0000       0.531470        14.4620 
 439   0.0000       0.533348        14.5131 
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 1327   0.0000       2.741234        74.5928 
 1328   0.0000       2.749676        74.8225 
 1329   0.0000       2.752412        74.8969 
 1330   0.0000       2.755056        74.9689 
 1331   0.0000       2.767905        75.3185 
 1332   0.0000       2.774414        75.4956 
 1333   0.0000       2.775782        75.5329 
 1334   0.0000       2.788600        75.8817 
 1335   0.0000       2.795955        76.0818 
 1336   0.0000       2.804439        76.3127 
 1337   0.0000       2.812050        76.5198 
 1338   0.0000       2.823343        76.8271 
 1339   0.0000       2.831801        77.0572 
 1340   0.0000       2.836668        77.1897 
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 1342   0.0000       2.854624        77.6783 
 1343   0.0000       2.870707        78.1159 
 1344   0.0000       2.881432        78.4077 
 1345   0.0000       2.894413        78.7610 
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 1347   0.0000       2.901936        78.9657 
 1348   0.0000       2.920630        79.4744 
 1349   0.0000       2.943735        80.1031 
 1350   0.0000       2.952899        80.3525 
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 1354   0.0000       3.032458        82.5174 
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 1356   0.0000       3.052815        83.0713 
 1357   0.0000       3.063244        83.3551 
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 1359   0.0000       3.118814        84.8672 
 1360   0.0000       3.146669        85.6252 
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 1363   0.0000       3.165977        86.1506 
 1364   0.0000       3.175128        86.3996 
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 1366   0.0000       3.193126        86.8894 
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 1386   0.0000       3.296894        89.7131 
 1387   0.0000       3.298955        89.7691 
 1388   0.0000       3.301771        89.8458 
 1389   0.0000       3.310536        90.0843 
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 1566   0.0000       3.865582       105.1878 
 1567   0.0000       3.871997       105.3624 
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 1569   0.0000       3.878856       105.5490 
 1570   0.0000       3.886378       105.7537 
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 1715   0.0000       4.207134       114.4819 
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 1720   0.0000       4.228772       115.0707 
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 1723   0.0000       4.236615       115.2842 
 1724   0.0000       4.238003       115.3219 
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 1730   0.0000       4.262351       115.9845 
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 1736   0.0000       4.286717       116.6475 
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 1740   0.0000       4.298764       116.9753 
 1741   0.0000       4.302167       117.0679 
 1742   0.0000       4.307794       117.2210 
 1743   0.0000       4.310489       117.2944 
 1744   0.0000       4.313744       117.3830 
 1745   0.0000       4.315126       117.4206 
 1746   0.0000       4.318172       117.5034 
 1747   0.0000       4.324575       117.6777 
 1748   0.0000       4.329030       117.7989 
 1749   0.0000       4.330646       117.8429 
 1750   0.0000       4.333407       117.9180 
 1751   0.0000       4.336740       118.0087 
 1752   0.0000       4.341875       118.1484 
 1753   0.0000       4.343009       118.1793 
 1754   0.0000       4.347606       118.3044 
 1755   0.0000       4.348583       118.3310 
 1756   0.0000       4.354381       118.4887 
 1757   0.0000       4.356181       118.5377 
 1758   0.0000       4.361513       118.6828 
 1759   0.0000       4.364360       118.7603 
 1760   0.0000       4.365948       118.8035 
 1761   0.0000       4.371599       118.9572 
 1762   0.0000       4.375612       119.0665 
 1763   0.0000       4.378451       119.1437 
 1764   0.0000       4.384347       119.3042 
 1765   0.0000       4.385638       119.3393 
 1766   0.0000       4.391049       119.4865 
 1767   0.0000       4.394878       119.5907 
 1768   0.0000       4.404188       119.8440 
 1769   0.0000       4.406346       119.9028 
 1770   0.0000       4.408097       119.9504 
 1771   0.0000       4.415904       120.1629 
 1772   0.0000       4.421694       120.3204 
 1773   0.0000       4.428389       120.5026 
 1774   0.0000       4.431022       120.5742 
 1775   0.0000       4.433329       120.6370 
 1776   0.0000       4.445271       120.9620 
 1777   0.0000       4.448466       121.0489 
 1778   0.0000       4.453547       121.1872 
 1779   0.0000       4.459328       121.3445 
 1780   0.0000       4.470243       121.6415 
 1781   0.0000       4.475332       121.7800 
 1782   0.0000       4.480010       121.9073 
 1783   0.0000       4.484557       122.0310 
 1784   0.0000       4.496291       122.3503 
 1785   0.0000       4.500788       122.4727 
 1786   0.0000       4.506288       122.6223 
 1787   0.0000       4.509230       122.7024 
 1788   0.0000       4.513986       122.8318 
 1789   0.0000       4.516085       122.8889 
 1790   0.0000       4.524089       123.1067 
 1791   0.0000       4.527144       123.1898 
 1792   0.0000       4.531948       123.3206 
 1793   0.0000       4.536796       123.4525 
 1794   0.0000       4.542400       123.6050 
 1795   0.0000       4.548448       123.7696 
 1796   0.0000       4.556950       124.0009 
 1797   0.0000       4.561388       124.1217 
 1798   0.0000       4.565630       124.2371 
 1799   0.0000       4.571020       124.3838 
 1800   0.0000       4.580751       124.6486 
 1801   0.0000       4.588656       124.8637 
 1802   0.0000       4.599892       125.1694 
 1803   0.0000       4.606693       125.3545 
 1804   0.0000       4.609789       125.4387 
 1805   0.0000       4.615250       125.5873 
 1806   0.0000       4.616793       125.6293 
 1807   0.0000       4.629919       125.9865 
 1808   0.0000       4.636929       126.1772 
 1809   0.0000       4.640768       126.2817 
 1810   0.0000       4.646072       126.4260 
 1811   0.0000       4.647366       126.4612 
 1812   0.0000       4.654713       126.6612 
 1813   0.0000       4.659652       126.7956 
 1814   0.0000       4.662947       126.8852 
 1815   0.0000       4.670919       127.1022 
 1816   0.0000       4.677254       127.2746 
 1817   0.0000       4.678761       127.3156 
 1818   0.0000       4.687171       127.5444 
 1819   0.0000       4.692027       127.6765 
 1820   0.0000       4.694158       127.7345 
 1821   0.0000       4.697280       127.8195 
 1822   0.0000       4.699683       127.8849 
 1823   0.0000       4.701570       127.9362 
 1824   0.0000       4.709831       128.1610 
 1825   0.0000       4.712732       128.2400 
 1826   0.0000       4.713937       128.2728 
 1827   0.0000       4.717649       128.3738 
 1828   0.0000       4.719339       128.4197 
 1829   0.0000       4.720403       128.4487 
 1830   0.0000       4.722111       128.4952 
 1831   0.0000       4.723477       128.5324 
 1832   0.0000       4.728345       128.6648 
 1833   0.0000       4.729091       128.6851 
 1834   0.0000       4.731709       128.7564 
 1835   0.0000       4.735534       128.8604 
 1836   0.0000       4.737338       128.9095 
 1837   0.0000       4.745793       129.1396 
 1838   0.0000       4.747923       129.1975 
 1839   0.0000       4.749654       129.2446 
 1840   0.0000       4.752615       129.3252 
 1841   0.0000       4.754197       129.3683 
 1842   0.0000       4.756315       129.4259 
 1843   0.0000       4.758110       129.4747 
 1844   0.0000       4.759043       129.5002 
 1845   0.0000       4.762428       129.5923 
 1846   0.0000       4.763201       129.6133 
 1847   0.0000       4.764712       129.6544 
 1848   0.0000       4.769468       129.7838 
 1849   0.0000       4.769913       129.7959 
 1850   0.0000       4.772784       129.8740 
 1851   0.0000       4.774298       129.9153 
 1852   0.0000       4.778233       130.0223 
 1853   0.0000       4.780673       130.0887 
 1854   0.0000       4.789559       130.3305 
 1855   0.0000       4.791858       130.3931 
 1856   0.0000       4.793328       130.4331 
 1857   0.0000       4.795196       130.4839 
 1858   0.0000       4.797163       130.5374 
 1859   0.0000       4.799470       130.6002 
 1860   0.0000       4.801528       130.6562 
 1861   0.0000       4.806059       130.7795 
 1862   0.0000       4.808407       130.8434 
 1863   0.0000       4.810507       130.9005 
 1864   0.0000       4.819388       131.1422 
 1865   0.0000       4.819927       131.1569 
 1866   0.0000       4.823146       131.2445 
 1867   0.0000       4.825431       131.3066 
 1868   0.0000       4.828087       131.3789 
 1869   0.0000       4.834353       131.5494 
 1870   0.0000       4.836927       131.6195 
 1871   0.0000       4.842256       131.7645 
 1872   0.0000       4.843694       131.8036 
 1873   0.0000       4.850086       131.9776 
 1874   0.0000       4.851782       132.0237 
 1875   0.0000       4.853000       132.0568 
 1876   0.0000       4.857116       132.1689 
 1877   0.0000       4.858687       132.2116 
 1878   0.0000       4.863104       132.3318 
 1879   0.0000       4.864943       132.3818 
 1880   0.0000       4.866434       132.4224 
 1881   0.0000       4.867545       132.4526 
 1882   0.0000       4.871666       132.5648 
 1883   0.0000       4.874022       132.6289 
 1884   0.0000       4.875897       132.6799 
 1885   0.0000       4.876616       132.6995 
 1886   0.0000       4.878268       132.7444 
 1887   0.0000       4.883924       132.8983 
 1888   0.0000       4.886500       132.9684 
 1889   0.0000       4.890071       133.0656 
 1890   0.0000       4.891546       133.1057 
 1891   0.0000       4.899498       133.3221 
 1892   0.0000       4.900813       133.3579 
 1893   0.0000       4.905239       133.4783 
 1894   0.0000       4.907310       133.5347 
 1895   0.0000       4.911517       133.6492 
 1896   0.0000       4.913621       133.7064 
 1897   0.0000       4.916841       133.7940 
 1898   0.0000       4.917442       133.8104 
 1899   0.0000       4.919335       133.8619 
 1900   0.0000       4.923429       133.9733 
 1901   0.0000       4.926724       134.0630 
 1902   0.0000       4.928327       134.1066 
 1903   0.0000       4.932834       134.2292 
 1904   0.0000       4.939154       134.4012 
 1905   0.0000       4.940774       134.4453 
 1906   0.0000       4.943933       134.5313 
 1907   0.0000       4.946949       134.6133 
 1908   0.0000       4.949863       134.6926 
 1909   0.0000       4.953836       134.8007 
 1910   0.0000       4.954224       134.8113 
 1911   0.0000       4.959641       134.9587 
 1912   0.0000       4.962839       135.0457 
 1913   0.0000       4.966420       135.1432 
 1914   0.0000       4.967995       135.1860 
 1915   0.0000       4.970485       135.2538 
 1916   0.0000       4.971269       135.2751 
 1917   0.0000       4.972863       135.3185 
 1918   0.0000       4.978323       135.4670 
 1919   0.0000       4.985430       135.6605 
 1920   0.0000       4.991050       135.8134 
 1921   0.0000       4.993964       135.8927 
 1922   0.0000       4.997529       135.9897 
 1923   0.0000       5.000047       136.0582 
 1924   0.0000       5.004075       136.1678 
 1925   0.0000       5.011402       136.3672 
 1926   0.0000       5.012631       136.4006 
 1927   0.0000       5.016257       136.4993 
 1928   0.0000       5.017943       136.5452 
 1929   0.0000       5.025456       136.7496 
 1930   0.0000       5.031379       136.9108 
 1931   0.0000       5.037227       137.0699 
 1932   0.0000       5.040224       137.1515 
 1933   0.0000       5.043748       137.2474 
 1934   0.0000       5.047887       137.3600 
 1935   0.0000       5.048394       137.3738 
 1936   0.0000       5.057850       137.6311 
 1937   0.0000       5.063978       137.7979 
 1938   0.0000       5.067470       137.8929 
 1939   0.0000       5.071906       138.0136 
 1940   0.0000       5.076939       138.1505 
 1941   0.0000       5.078942       138.2050 
 1942   0.0000       5.088074       138.4535 
 1943   0.0000       5.095298       138.6501 
 1944   0.0000       5.101206       138.8109 
 1945   0.0000       5.110022       139.0508 
 1946   0.0000       5.114604       139.1755 
 1947   0.0000       5.117100       139.2434 
 1948   0.0000       5.118693       139.2867 
 1949   0.0000       5.119955       139.3211 
 1950   0.0000       5.133756       139.6966 
 1951   0.0000       5.137902       139.8094 
 1952   0.0000       5.142304       139.9292 
 1953   0.0000       5.143866       139.9717 
 1954   0.0000       5.151499       140.1794 
 1955   0.0000       5.157191       140.3343 
 1956   0.0000       5.161840       140.4608 
 1957   0.0000       5.164218       140.5255 
 1958   0.0000       5.175705       140.8381 
 1959   0.0000       5.178588       140.9165 
 1960   0.0000       5.186415       141.1295 
 1961   0.0000       5.189710       141.2192 
 1962   0.0000       5.196728       141.4101 
 1963   0.0000       5.200189       141.5043 
 1964   0.0000       5.203982       141.6075 
 1965   0.0000       5.206901       141.6870 
 1966   0.0000       5.213244       141.8596 
 1967   0.0000       5.221183       142.0756 
 1968   0.0000       5.228243       142.2677 
 1969   0.0000       5.232944       142.3957 
 1970   0.0000       5.236972       142.5052 
 1971   0.0000       5.238822       142.5556 
 1972   0.0000       5.241625       142.6319 
 1973   0.0000       5.243120       142.6726 
 1974   0.0000       5.255903       143.0204 
 1975   0.0000       5.256540       143.0377 
 1976   0.0000       5.260088       143.1343 
 1977   0.0000       5.264284       143.2484 
 1978   0.0000       5.269488       143.3901 
 1979   0.0000       5.276348       143.5767 
 1980   0.0000       5.282018       143.7310 
 1981   0.0000       5.287990       143.8935 
 1982   0.0000       5.295800       144.1061 
 1983   0.0000       5.297796       144.1604 
 1984   0.0000       5.308630       144.4552 
 1985   0.0000       5.311122       144.5230 
 1986   0.0000       5.318147       144.7141 
 1987   0.0000       5.321027       144.7925 
 1988   0.0000       5.323921       144.8713 
 1989   0.0000       5.328441       144.9943 
 1990   0.0000       5.345349       145.4543 
 1991   0.0000       5.353637       145.6799 
 1992   0.0000       5.361757       145.9008 
 1993   0.0000       5.362530       145.9219 
 1994   0.0000       5.376917       146.3133 
 1995   0.0000       5.385395       146.5440 
 1996   0.0000       5.397096       146.8625 
 1997   0.0000       5.406388       147.1153 
 1998   0.0000       5.413999       147.3224 
 1999   0.0000       5.422040       147.5412 
 2000   0.0000       5.422247       147.5468 
 2001   0.0000       5.429001       147.7306 
 2002   0.0000       5.434601       147.8830 
 2003   0.0000       5.443581       148.1274 
 2004   0.0000       5.450757       148.3226 
 2005   0.0000       5.459368       148.5570 
 2006   0.0000       5.463659       148.6737 
 2007   0.0000       5.466717       148.7569 
 2008   0.0000       5.499982       149.6621 
 2009   0.0000       5.508111       149.8833 
 2010   0.0000       5.515864       150.0943 
 2011   0.0000       5.518563       150.1677 
 2012   0.0000       5.528552       150.4396 
 2013   0.0000       5.560436       151.3072 
 2014   0.0000       5.570609       151.5840 
 2015   0.0000       5.575649       151.7211 
 2016   0.0000       5.600900       152.4082 
 2017   0.0000       5.604553       152.5077 
 2018   0.0000       5.611744       152.7033 
 2019   0.0000       5.632813       153.2766 
 2020   0.0000       5.635995       153.3632 
 2021   0.0000       5.644848       153.6041 
 2022   0.0000       5.668945       154.2598 
 2023   0.0000       5.686554       154.7390 
 2024   0.0000       5.690545       154.8476 
 2025   0.0000       5.697875       155.0471 
 2026   0.0000       5.704677       155.2321 
 2027   0.0000       5.721673       155.6946 
 2028   0.0000       5.722663       155.7216 
 2029   0.0000       5.727186       155.8446 
 2030   0.0000       5.728579       155.8825 
 2031   0.0000       5.738730       156.1588 
 2032   0.0000       5.743982       156.3017 
 2033   0.0000       5.755421       156.6130 
 2034   0.0000       5.761934       156.7902 
 2035   0.0000       5.767065       156.9298 
 2036   0.0000       5.774828       157.1410 
 2037   0.0000       5.784010       157.3909 
 2038   0.0000       5.789395       157.5375 
 2039   0.0000       5.797632       157.7616 
 2040   0.0000       5.810238       158.1046 
 2041   0.0000       5.814974       158.2335 
 2042   0.0000       5.821607       158.4140 
 2043   0.0000       5.822956       158.4507 
 2044   0.0000       5.832780       158.7180 
 2045   0.0000       5.846218       159.0837 
 2046   0.0000       5.862674       159.5315 
 2047   0.0000       5.867499       159.6628 
 2048   0.0000       5.883359       160.0943 
 2049   0.0000       5.909650       160.8098 
 2050   0.0000       5.917033       161.0107 
 2051   0.0000       5.924745       161.2205 
 2052   0.0000       5.949478       161.8935 
 2053   0.0000       5.957340       162.1075 
 2054   0.0000       5.968081       162.3997 
 2055   0.0000       5.979190       162.7020 
 2056   0.0000       5.985299       162.8683 
 2057   0.0000       5.994910       163.1298 
 2058   0.0000       5.999801       163.2629 
 2059   0.0000       6.001893       163.3198 
 2060   0.0000       6.002367       163.3327 
 2061   0.0000       6.004720       163.3967 
 2062   0.0000       6.008083       163.4882 
 2063   0.0000       6.013974       163.6486 
 2064   0.0000       6.017468       163.7436 
 2065   0.0000       6.017956       163.7569 
 2066   0.0000       6.021863       163.8632 
 2067   0.0000       6.025121       163.9519 
 2068   0.0000       6.029777       164.0786 
 2069   0.0000       6.031762       164.1326 
 2070   0.0000       6.032378       164.1494 
 2071   0.0000       6.035961       164.2468 
 2072   0.0000       6.044540       164.4803 
 2073   0.0000       6.047570       164.5628 
 2074   0.0000       6.048710       164.5938 
 2075   0.0000       6.054273       164.7451 
 2076   0.0000       6.061641       164.9456 
 2077   0.0000       6.063292       164.9906 
 2078   0.0000       6.064073       165.0118 
 2079   0.0000       6.068160       165.1230 
 2080   0.0000       6.069490       165.1592 
 2081   0.0000       6.074031       165.2828 
 2082   0.0000       6.076660       165.3543 
 2083   0.0000       6.079829       165.4405 
 2084   0.0000       6.081588       165.4884 
 2085   0.0000       6.084742       165.5742 
 2086   0.0000       6.091629       165.7617 
 2087   0.0000       6.094060       165.8278 
 2088   0.0000       6.098003       165.9351 
 2089   0.0000       6.107627       166.1970 
 2090   0.0000       6.111093       166.2913 
 2091   0.0000       6.117811       166.4741 
 2092   0.0000       6.119350       166.5160 
 2093   0.0000       6.127362       166.7340 
 2094   0.0000       6.132434       166.8720 
 2095   0.0000       6.134154       166.9188 
 2096   0.0000       6.138753       167.0440 
 2097   0.0000       6.151974       167.4037 
 2098   0.0000       6.156487       167.5265 
 2099   0.0000       6.166559       167.8006 
 2100   0.0000       6.172061       167.9503 
 2101   0.0000       6.175522       168.0445 
 2102   0.0000       6.182646       168.2383 
 2103   0.0000       6.184074       168.2772 
 2104   0.0000       6.191094       168.4682 
 2105   0.0000       6.194005       168.5474 
 2106   0.0000       6.208756       168.9488 
 2107   0.0000       6.210860       169.0061 
 2108   0.0000       6.218685       169.2190 
 2109   0.0000       6.233489       169.6219 
 2110   0.0000       6.239388       169.7824 
 2111   0.0000       6.244238       169.9144 
 2112   0.0000       6.254349       170.1895 
 2113   0.0000       6.256956       170.2604 
 2114   0.0000       6.260469       170.3560 
 2115   0.0000       6.264009       170.4524 
 2116   0.0000       6.273919       170.7220 
 2117   0.0000       6.290104       171.1624 
 2118   0.0000       6.298180       171.3822 
 2119   0.0000       6.303210       171.5191 
 2120   0.0000       6.304800       171.5623 
 2121   0.0000       6.305059       171.5694 
 2122   0.0000       6.319479       171.9618 
 2123   0.0000       6.334034       172.3578 
 2124   0.0000       6.337006       172.4387 
 2125   0.0000       6.346380       172.6938 
 2126   0.0000       6.352792       172.8683 
 2127   0.0000       6.356383       172.9660 
 2128   0.0000       6.362136       173.1225 
 2129   0.0000       6.364071       173.1752 
 2130   0.0000       6.364486       173.1865 
 2131   0.0000       6.374327       173.4543 
 2132   0.0000       6.388863       173.8498 
 2133   0.0000       6.395306       174.0251 
 2134   0.0000       6.397066       174.0730 
 2135   0.0000       6.403036       174.2355 
 2136   0.0000       6.405739       174.3090 
 2137   0.0000       6.413255       174.5135 
 2138   0.0000       6.420845       174.7201 
 2139   0.0000       6.430328       174.9781 
 2140   0.0000       6.431541       175.0111 
 2141   0.0000       6.440850       175.2644 
 2142   0.0000       6.456554       175.6918 
 2143   0.0000       6.462952       175.8659 
 2144   0.0000       6.466535       175.9634 
 2145   0.0000       6.470225       176.0638 
 2146   0.0000       6.473716       176.1588 
 2147   0.0000       6.484273       176.4460 
 2148   0.0000       6.485914       176.4907 
 2149   0.0000       6.493459       176.6960 
 2150   0.0000       6.500888       176.8982 
 2151   0.0000       6.501842       176.9241 
 2152   0.0000       6.504744       177.0031 
 2153   0.0000       6.522989       177.4996 
 2154   0.0000       6.526859       177.6049 
 2155   0.0000       6.531880       177.7415 
 2156   0.0000       6.533744       177.7922 
 2157   0.0000       6.537835       177.9035 
 2158   0.0000       6.541628       178.0067 
 2159   0.0000       6.545528       178.1129 
 2160   0.0000       6.547299       178.1611 
 2161   0.0000       6.552448       178.3012 
 2162   0.0000       6.558889       178.4764 
 2163   0.0000       6.563885       178.6124 
 2164   0.0000       6.564191       178.6207 
 2165   0.0000       6.565115       178.6459 
 2166   0.0000       6.568119       178.7276 
 2167   0.0000       6.574866       178.9112 
 2168   0.0000       6.576868       178.9657 
 2169   0.0000       6.580091       179.0534 
 2170   0.0000       6.586135       179.2178 
 2171   0.0000       6.587072       179.2434 
 2172   0.0000       6.589686       179.3145 
 2173   0.0000       6.591988       179.3771 
 2174   0.0000       6.594694       179.4507 
 2175   0.0000       6.596605       179.5028 
 2176   0.0000       6.601123       179.6257 
 2177   0.0000       6.601787       179.6437 
 2178   0.0000       6.606157       179.7627 
 2179   0.0000       6.606999       179.7856 
 2180   0.0000       6.608632       179.8300 
 2181   0.0000       6.609847       179.8631 
 2182   0.0000       6.614610       179.9927 
 2183   0.0000       6.616672       180.0488 
 2184   0.0000       6.617923       180.0828 
 2185   0.0000       6.620586       180.1553 
 2186   0.0000       6.622962       180.2200 
 2187   0.0000       6.624593       180.2643 
 2188   0.0000       6.624971       180.2746 
 2189   0.0000       6.627182       180.3348 
 2190   0.0000       6.627902       180.3544 
 2191   0.0000       6.630042       180.4126 
 2192   0.0000       6.632742       180.4861 
 2193   0.0000       6.635996       180.5746 
 2194   0.0000       6.636504       180.5885 
 2195   0.0000       6.637743       180.6222 
 2196   0.0000       6.639844       180.6793 
 2197   0.0000       6.642256       180.7450 
 2198   0.0000       6.645942       180.8453 
 2199   0.0000       6.649663       180.9465 
 2200   0.0000       6.651760       181.0036 
 2201   0.0000       6.652298       181.0182 
 2202   0.0000       6.658536       181.1880 
 2203   0.0000       6.659108       181.2036 
 2204   0.0000       6.660775       181.2489 
 2205   0.0000       6.664714       181.3561 
 2206   0.0000       6.666183       181.3961 
 2207   0.0000       6.666427       181.4027 
 2208   0.0000       6.667801       181.4401 
 2209   0.0000       6.669650       181.4904 
 2210   0.0000       6.670363       181.5098 
 2211   0.0000       6.670842       181.5228 
 2212   0.0000       6.673472       181.5944 
 2213   0.0000       6.677416       181.7017 
 2214   0.0000       6.680545       181.7869 
 2215   0.0000       6.681824       181.8217 
 2216   0.0000       6.685868       181.9317 
 2217   0.0000       6.691791       182.0929 
 2218   0.0000       6.693060       182.1274 
 2219   0.0000       6.693792       182.1473 
 2220   0.0000       6.697744       182.2549 
 2221   0.0000       6.699075       182.2911 
 2222   0.0000       6.699854       182.3123 
 2223   0.0000       6.701500       182.3571 
 2224   0.0000       6.704430       182.4368 
 2225   0.0000       6.706021       182.4801 
 2226   0.0000       6.707188       182.5119 
 2227   0.0000       6.709365       182.5711 
 2228   0.0000       6.715149       182.7285 
 2229   0.0000       6.718363       182.8159 
 2230   0.0000       6.720296       182.8686 
 2231   0.0000       6.721278       182.8953 
 2232   0.0000       6.722531       182.9294 
 2233   0.0000       6.723071       182.9441 
 2234   0.0000       6.732413       183.1983 
 2235   0.0000       6.734722       183.2611 
 2236   0.0000       6.739672       183.3958 
 2237   0.0000       6.741296       183.4400 
 2238   0.0000       6.743463       183.4990 
 2239   0.0000       6.744671       183.5318 
 2240   0.0000       6.747205       183.6008 
 2241   0.0000       6.748700       183.6415 
 2242   0.0000       6.752225       183.7374 
 2243   0.0000       6.753082       183.7607 
 2244   0.0000       6.758067       183.8964 
 2245   0.0000       6.759922       183.9468 
 2246   0.0000       6.763392       184.0412 
 2247   0.0000       6.764995       184.0849 
 2248   0.0000       6.767818       184.1617 
 2249   0.0000       6.769361       184.2037 
 2250   0.0000       6.771119       184.2515 
 2251   0.0000       6.773620       184.3196 
 2252   0.0000       6.774491       184.3433 
 2253   0.0000       6.778500       184.4524 
 2254   0.0000       6.780505       184.5069 
 2255   0.0000       6.781065       184.5222 
 2256   0.0000       6.785588       184.6452 
 2257   0.0000       6.787199       184.6891 
 2258   0.0000       6.788783       184.7322 
 2259   0.0000       6.789178       184.7429 
 2260   0.0000       6.792732       184.8396 
 2261   0.0000       6.794552       184.8892 
 2262   0.0000       6.796492       184.9419 
 2263   0.0000       6.799174       185.0149 
 2264   0.0000       6.800107       185.0403 
 2265   0.0000       6.805413       185.1847 
 2266   0.0000       6.809173       185.2870 
 2267   0.0000       6.809793       185.3039 
 2268   0.0000       6.813495       185.4046 
 2269   0.0000       6.813752       185.4116 
 2270   0.0000       6.818028       185.5280 
 2271   0.0000       6.818469       185.5400 
 2272   0.0000       6.822024       185.6367 
 2273   0.0000       6.825153       185.7219 
 2274   0.0000       6.826887       185.7690 
 2275   0.0000       6.831591       185.8970 
 2276   0.0000       6.833851       185.9585 
 2277   0.0000       6.835075       185.9918 
 2278   0.0000       6.836020       186.0176 
 2279   0.0000       6.840477       186.1388 
 2280   0.0000       6.842433       186.1921 
 2281   0.0000       6.844476       186.2477 
 2282   0.0000       6.846122       186.2925 
 2283   0.0000       6.850519       186.4121 
 2284   0.0000       6.854251       186.5137 
 2285   0.0000       6.856929       186.5865 
 2286   0.0000       6.860359       186.6799 
 2287   0.0000       6.861863       186.7208 
 2288   0.0000       6.868250       186.8946 
 2289   0.0000       6.871615       186.9862 
 2290   0.0000       6.872654       187.0144 
 2291   0.0000       6.874156       187.0553 
 2292   0.0000       6.876420       187.1169 
 2293   0.0000       6.878857       187.1832 
 2294   0.0000       6.881325       187.2504 
 2295   0.0000       6.884161       187.3275 
 2296   0.0000       6.887894       187.4291 
 2297   0.0000       6.890985       187.5132 
 2298   0.0000       6.894731       187.6152 
 2299   0.0000       6.898277       187.7117 
 2300   0.0000       6.901354       187.7954 
 2301   0.0000       6.903194       187.8454 
 2302   0.0000       6.909570       188.0190 
 2303   0.0000       6.911742       188.0781 
 2304   0.0000       6.916378       188.2042 
 2305   0.0000       6.918079       188.2505 
 2306   0.0000       6.923158       188.3887 
 2307   0.0000       6.925897       188.4632 
 2308   0.0000       6.929337       188.5568 
 2309   0.0000       6.933664       188.6746 
 2310   0.0000       6.936533       188.7527 
 2311   0.0000       6.941120       188.8775 
 2312   0.0000       6.942879       188.9253 
 2313   0.0000       6.946721       189.0299 
 2314   0.0000       6.950438       189.1310 
 2315   0.0000       6.954623       189.2449 
 2316   0.0000       6.956634       189.2996 
 2317   0.0000       6.966913       189.5794 
 2318   0.0000       6.969237       189.6426 
 2319   0.0000       6.973463       189.7576 
 2320   0.0000       6.979163       189.9127 
 2321   0.0000       6.985927       190.0967 
 2322   0.0000       6.988552       190.1682 
 2323   0.0000       6.992855       190.2853 
 2324   0.0000       6.995305       190.3519 
 2325   0.0000       7.000929       190.5050 
 2326   0.0000       7.005205       190.6213 
 2327   0.0000       7.009209       190.7303 
 2328   0.0000       7.013977       190.8600 
 2329   0.0000       7.017829       190.9648 
 2330   0.0000       7.028776       191.2627 
 2331   0.0000       7.031973       191.3497 
 2332   0.0000       7.040039       191.5692 
 2333   0.0000       7.050178       191.8451 
 2334   0.0000       7.053770       191.9428 
 2335   0.0000       7.064581       192.2370 
 2336   0.0000       7.065255       192.2554 
 2337   0.0000       7.072663       192.4570 
 2338   0.0000       7.085334       192.8017 
 2339   0.0000       7.091474       192.9688 
 2340   0.0000       7.100319       193.2095 
 2341   0.0000       7.107221       193.3973 
 2342   0.0000       7.112125       193.5308 
 2343   0.0000       7.118391       193.7013 
 2344   0.0000       7.127203       193.9411 
 2345   0.0000       7.130559       194.0324 
 2346   0.0000       7.133460       194.1113 
 2347   0.0000       7.151994       194.6156 
 2348   0.0000       7.163611       194.9318 
 2349   0.0000       7.167399       195.0349 
 2350   0.0000       7.169573       195.0940 
 2351   0.0000       7.175776       195.2628 
 2352   0.0000       7.180993       195.4048 
 2353   0.0000       7.190615       195.6666 
 2354   0.0000       7.196819       195.8354 
 2355   0.0000       7.207569       196.1279 
 2356   0.0000       7.212874       196.2723 
 2357   0.0000       7.216794       196.3789 
 2358   0.0000       7.224940       196.6006 
 2359   0.0000       7.229336       196.7202 
 2360   0.0000       7.237695       196.9477 
 2361   0.0000       7.240166       197.0149 
 2362   0.0000       7.244725       197.1390 
 2363   0.0000       7.255231       197.4249 
 2364   0.0000       7.257175       197.4778 
 2365   0.0000       7.262785       197.6304 
 2366   0.0000       7.264239       197.6700 
 2367   0.0000       7.271838       197.8768 
 2368   0.0000       7.276617       198.0068 
 2369   0.0000       7.281028       198.1268 
 2370   0.0000       7.282100       198.1560 
 2371   0.0000       7.295142       198.5109 
 2372   0.0000       7.300325       198.6519 
 2373   0.0000       7.313251       199.0037 
 2374   0.0000       7.320912       199.2122 
 2375   0.0000       7.323573       199.2846 
 2376   0.0000       7.330456       199.4718 
 2377   0.0000       7.339499       199.7179 
 2378   0.0000       7.344675       199.8588 
 2379   0.0000       7.351192       200.0361 
 2380   0.0000       7.355221       200.1457 
 2381   0.0000       7.356436       200.1788 
 2382   0.0000       7.362524       200.3445 
 2383   0.0000       7.369337       200.5299 
 2384   0.0000       7.373957       200.6556 
 2385   0.0000       7.378806       200.7875 
 2386   0.0000       7.389353       201.0745 
 2387   0.0000       7.392306       201.1549 
 2388   0.0000       7.393729       201.1936 
 2389   0.0000       7.404462       201.4857 
 2390   0.0000       7.407463       201.5673 
 2391   0.0000       7.414676       201.7636 
 2392   0.0000       7.416027       201.8003 
 2393   0.0000       7.420830       201.9310 
 2394   0.0000       7.430832       202.2032 
 2395   0.0000       7.449130       202.7011 
 2396   0.0000       7.457965       202.9415 
 2397   0.0000       7.462136       203.0550 
 2398   0.0000       7.466043       203.1613 
 2399   0.0000       7.469655       203.2597 
 2400   0.0000       7.471754       203.3168 
 2401   0.0000       7.475521       203.4193 
 2402   0.0000       7.479880       203.5379 
 2403   0.0000       7.492408       203.8788 
 2404   0.0000       7.495559       203.9645 
 2405   0.0000       7.500884       204.1094 
 2406   0.0000       7.507673       204.2942 
 2407   0.0000       7.520332       204.6386 
 2408   0.0000       7.532699       204.9752 
 2409   0.0000       7.541935       205.2265 
 2410   0.0000       7.543289       205.2633 
 2411   0.0000       7.556320       205.6179 
 2412   0.0000       7.562110       205.7755 
 2413   0.0000       7.564569       205.8424 
 2414   0.0000       7.567813       205.9307 
 2415   0.0000       7.576007       206.1536 
 2416   0.0000       7.583970       206.3703 
 2417   0.0000       7.593787       206.6375 
 2418   0.0000       7.596978       206.7243 
 2419   0.0000       7.608792       207.0458 
 2420   0.0000       7.620625       207.3678 
 2421   0.0000       7.636258       207.7931 
 2422   0.0000       7.707789       209.7396 
 2423   0.0000       7.733991       210.4526 
 2424   0.0000       7.910219       215.2480 
 2425   0.0000       7.983754       217.2490 
 2426   0.0000       8.015235       218.1056 
 2427   0.0000       8.038141       218.7289 
 2428   0.0000       8.049455       219.0368 
 2429   0.0000       8.107120       220.6059 
 2430   0.0000       8.129202       221.2068 
 2431   0.0000       8.152506       221.8410 
 2432   0.0000       8.157758       221.9839 
 2433   0.0000       8.163032       222.1274 
 2434   0.0000       8.164463       222.1663 
 2435   0.0000       8.176717       222.4998 
 2436   0.0000       8.180589       222.6052 
 2437   0.0000       8.191125       222.8918 
 2438   0.0000       8.195860       223.0207 
 2439   0.0000       8.200631       223.1505 
 2440   0.0000       8.203522       223.2292 
 2441   0.0000       8.218415       223.6345 
 2442   0.0000       8.222268       223.7393 
 2443   0.0000       8.259138       224.7426 
 2444   0.0000       8.262538       224.8351 
 2445   0.0000       8.292375       225.6470 
 2446   0.0000       8.312676       226.1994 
 2447   0.0000       8.359938       227.4855 
 2448   0.0000       8.371231       227.7928 
 2449   0.0000       8.386600       228.2110 
 2450   0.0000       8.406681       228.7574 
 2451   0.0000       8.413349       228.9389 
 2452   0.0000       8.423494       229.2149 
 2453   0.0000       8.452734       230.0106 
 2454   0.0000      12.778882       347.7310 
 2455   0.0000      13.139148       357.5344 
 2456   0.0000      13.175726       358.5297 
 2457   0.0000      13.192293       358.9805 
 2458   0.0000      13.305253       362.0543 
 2459   0.0000      13.362006       363.5987 
 2460   0.0000      13.442956       365.8014 
 2461   0.0000      13.472509       366.6056 
 2462   0.0000      13.500692       367.3725 
 2463   0.0000      13.551847       368.7645 
 2464   0.0000      13.629649       370.8816 
 2465   0.0000      13.675848       372.1387 
 2466   0.0000      13.702609       372.8670 
 2467   0.0000      13.773063       374.7841 
 2468   0.0000      13.781511       375.0140 
 2469   0.0000      13.860362       377.1596 
 2470   0.0000      13.968472       380.1015 
 2471   0.0000      14.027548       381.7090 
 2472   0.0000      14.092253       383.4697 
 2473   0.0000      14.170429       385.5970 
 2474   0.0000      14.353996       390.5921 
 2475   0.0000      14.392178       391.6311 
 2476   0.0000      14.406468       392.0199 
 2477   0.0000      14.485945       394.1826 
 2478   0.0000      14.490122       394.2963 
 2479   0.0000      14.715727       400.4353 
 2480   0.0000      14.742075       401.1523 
 2481   0.0000      14.891862       405.2282 
 2482   0.0000      14.980271       407.6339 
 2483   0.0000      15.234446       414.5503 
 2484   0.0000      15.558916       423.3796 
 2485   0.0000      15.941564       433.7920 
 2486   0.0000      16.580076       451.1668 
 2487   0.0000      16.816220       457.5926 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.367233
   1 H :    0.206819
   2 H :    0.163594
   3 C :   -0.078011
   4 H :    0.158125
   5 H :    0.146074
   6 C :   -0.076263
   7 H :    0.108856
   8 H :    0.204038
   9 C :   -0.339736
  10 H :    0.132469
  11 H :    0.156292
  12 O :   -0.431544
  13 H :    0.218307
  14 O :   -0.586821
  15 H :    0.356193
  16 O :   -0.505333
  17 H :    0.221582
  18 H :    0.257944
  19 O :   -0.471762
  20 H :    0.204849
  21 H :    0.252023
  22 O :   -0.627123
  23 H :    0.256527
  24 H :    0.341116
  25 O :   -0.646002
  26 H :    0.349210
  27 H :    0.253719
  28 O :   -0.522568
  29 H :    0.268155
  30 H :    0.266479
  31 O :   -0.503170
  32 H :    0.286413
  33 H :    0.265117
  34 O :   -0.576493
  35 H :    0.236453
  36 H :    0.328857
  37 O :   -0.578279
  38 H :    0.270368
  39 H :    0.343985
  40 O :   -0.515273
  41 H :    0.227014
  42 H :    0.315332
  43 O :   -0.515625
  44 H :    0.248331
  45 H :    0.277308
  46 O :   -0.682564
  47 H :    0.337918
  48 H :    0.326002
  49 O :   -0.615403
  50 H :    0.310703
  51 H :    0.261276
  52 O :   -0.608209
  53 H :    0.194039
  54 H :    0.371327
  55 O :   -0.620347
  56 H :    0.348475
  57 H :    0.268171
  58 O :   -0.601703
  59 H :    0.348502
  60 H :    0.256324
  61 O :   -0.582489
  62 H :    0.345667
  63 H :    0.295879
  64 O :   -0.618218
  65 H :    0.349076
  66 H :    0.286979
  67 O :   -0.428842
  68 H :    0.226671
  69 H :    0.239522
  70 O :   -0.625283
  71 H :    0.295372
  72 H :    0.316042
  73 O :   -0.604606
  74 H :    0.309666
  75 H :    0.291834
  76 O :   -0.610647
  77 H :    0.283540
  78 H :    0.346048
  79 O :   -0.474314
  80 H :    0.199393
  81 H :    0.303283
  82 O :   -0.607553
  83 H :    0.319599
  84 H :    0.293933
  85 O :   -0.574801
  86 H :    0.273818
  87 H :    0.291037
  88 O :   -0.670885
  89 H :    0.303316
  90 H :    0.315214
  91 O :   -0.613261
  92 H :    0.334055
  93 H :    0.288205
  94 O :   -0.676659
  95 H :    0.306366
  96 H :    0.377762
  97 O :   -0.428528
  98 H :    0.250570
  99 H :    0.198413
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.549564
   1 H :    0.123214
   2 H :    0.158275
   3 C :   -0.379563
   4 H :    0.185864
   5 H :    0.191524
   6 C :   -0.448836
   7 H :    0.200657
   8 H :    0.182063
   9 C :   -0.526822
  10 H :    0.139113
  11 H :    0.131363
  12 O :    0.373410
  13 H :   -0.124761
  14 O :    0.273515
  15 H :   -0.069328
  16 O :    0.264105
  17 H :   -0.181353
  18 H :   -0.106345
  19 O :    0.281598
  20 H :   -0.153716
  21 H :   -0.129066
  22 O :    0.190508
  23 H :   -0.154028
  24 H :   -0.070721
  25 O :    0.254083
  26 H :   -0.196378
  27 H :   -0.148562
  28 O :    0.297804
  29 H :   -0.150316
  30 H :   -0.115879
  31 O :    0.307132
  32 H :   -0.121702
  33 H :   -0.064570
  34 O :    0.254946
  35 H :   -0.223035
  36 H :   -0.088150
  37 O :    0.263370
  38 H :   -0.165744
  39 H :   -0.000741
  40 O :    0.266088
  41 H :   -0.145904
  42 H :   -0.055464
  43 O :    0.201040
  44 H :   -0.089139
  45 H :   -0.084118
  46 O :    0.112088
  47 H :   -0.093510
  48 H :   -0.101548
  49 O :    0.216489
  50 H :   -0.184251
  51 H :   -0.190974
  52 O :    0.224613
  53 H :   -0.272127
  54 H :   -0.102011
  55 O :    0.147552
  56 H :   -0.008483
  57 H :   -0.164828
  58 O :    0.225669
  59 H :   -0.085634
  60 H :   -0.168787
  61 O :    0.305331
  62 H :   -0.034803
  63 H :   -0.088420
  64 O :    0.224787
  65 H :   -0.023204
  66 H :   -0.157524
  67 O :    0.379530
  68 H :   -0.158828
  69 H :   -0.124593
  70 O :    0.112274
  71 H :   -0.061755
  72 H :   -0.070953
  73 O :    0.221023
  74 H :   -0.080496
  75 H :   -0.141604
  76 O :    0.266113
  77 H :   -0.083333
  78 H :   -0.041242
  79 O :    0.298465
  80 H :   -0.154518
  81 H :   -0.056829
  82 O :    0.108828
  83 H :   -0.040285
  84 H :   -0.104190
  85 O :    0.190391
  86 H :   -0.112984
  87 H :   -0.126743
  88 O :    0.102150
  89 H :   -0.151804
  90 H :   -0.105626
  91 O :    0.228768
  92 H :   -0.028252
  93 H :   -0.119706
  94 O :    0.232445
  95 H :   -0.157095
  96 H :   -0.058310
  97 O :    0.333607
  98 H :   -0.120791
  99 H :   -0.149951
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.587613  s :     2.587613
      pz      :     0.713390  p :     2.515800
      px      :     0.900513
      py      :     0.901896
      dz2     :     0.289739  d :     0.981783
      dxz     :     0.234267
      dyz     :     0.167487
      dx2y2   :     0.113735
      dxy     :     0.176555
      f0      :     0.091571  f :     0.464368
      f+1     :     0.148482
      f-1     :     0.100895
      f+2     :     0.030895
      f-2     :     0.025787
      f+3     :     0.030663
      f-3     :     0.036075
  1 H s       :     0.679526  s :     0.679526
      pz      :     0.037456  p :     0.165111
      px      :     0.052129
      py      :     0.075526
      dz2     :     0.004535  d :     0.032150
      dxz     :     0.001742
      dyz     :     0.007187
      dx2y2   :     0.008140
      dxy     :     0.010546
  2 H s       :     0.676933  s :     0.676933
      pz      :     0.029966  p :     0.139161
      px      :     0.057977
      py      :     0.051218
      dz2     :     0.003149  d :     0.025631
      dxz     :     0.004368
      dyz     :     0.001977
      dx2y2   :     0.008841
      dxy     :     0.007297
  3 C s       :     2.573597  s :     2.573597
      pz      :     0.880354  p :     2.585698
      px      :     0.857006
      py      :     0.848337
      dz2     :     0.210676  d :     0.867793
      dxz     :     0.217712
      dyz     :     0.155668
      dx2y2   :     0.123793
      dxy     :     0.159945
      f0      :     0.055695  f :     0.352475
      f+1     :     0.098582
      f-1     :     0.058791
      f+2     :     0.037392
      f-2     :     0.035445
      f+3     :     0.027461
      f-3     :     0.039109
  4 H s       :     0.637246  s :     0.637246
      pz      :     0.036391  p :     0.149767
      px      :     0.040526
      py      :     0.072849
      dz2     :     0.003519  d :     0.027124
      dxz     :     0.000650
      dyz     :     0.007629
      dx2y2   :     0.007266
      dxy     :     0.008059
  5 H s       :     0.643738  s :     0.643738
      pz      :     0.038723  p :     0.137998
      px      :     0.050895
      py      :     0.048380
      dz2     :     0.004496  d :     0.026740
      dxz     :     0.004312
      dyz     :     0.003970
      dx2y2   :     0.007574
      dxy     :     0.006388
  6 C s       :     2.570436  s :     2.570436
      pz      :     0.887742  p :     2.583927
      px      :     0.850617
      py      :     0.845568
      dz2     :     0.223283  d :     0.900409
      dxz     :     0.232118
      dyz     :     0.164563
      dx2y2   :     0.172400
      dxy     :     0.108046
      f0      :     0.051618  f :     0.394063
      f+1     :     0.115508
      f-1     :     0.067100
      f+2     :     0.047275
      f-2     :     0.040037
      f+3     :     0.040462
      f-3     :     0.032063
  7 H s       :     0.632720  s :     0.632720
      pz      :     0.036318  p :     0.139871
      px      :     0.057157
      py      :     0.046396
      dz2     :     0.003766  d :     0.026752
      dxz     :     0.006581
      dyz     :     0.001650
      dx2y2   :     0.008231
      dxy     :     0.006525
  8 H s       :     0.649674  s :     0.649674
      pz      :     0.035738  p :     0.142416
      px      :     0.040242
      py      :     0.066436
      dz2     :     0.003449  d :     0.025848
      dxz     :     0.000875
      dyz     :     0.006971
      dx2y2   :     0.006532
      dxy     :     0.008020
  9 C s       :     2.576590  s :     2.576590
      pz      :     0.882922  p :     2.492049
      px      :     0.897761
      py      :     0.711366
      dz2     :     0.154056  d :     0.984426
      dxz     :     0.156612
      dyz     :     0.219085
      dx2y2   :     0.247147
      dxy     :     0.207526
      f0      :     0.048955  f :     0.473757
      f+1     :     0.056923
      f-1     :     0.061302
      f+2     :     0.074338
      f-2     :     0.033549
      f+3     :     0.127432
      f-3     :     0.071259
 10 H s       :     0.693429  s :     0.693429
      pz      :     0.063562  p :     0.141039
      px      :     0.038082
      py      :     0.039395
      dz2     :     0.007449  d :     0.026418
      dxz     :     0.007642
      dyz     :     0.007405
      dx2y2   :     0.002307
      dxy     :     0.001616
 11 H s       :     0.672911  s :     0.672911
      pz      :     0.060652  p :     0.163103
      px      :     0.065947
      py      :     0.036504
      dz2     :     0.008156  d :     0.032623
      dxz     :     0.009473
      dyz     :     0.003777
      dx2y2   :     0.006362
      dxy     :     0.004854
 12 O s       :     3.083039  s :     3.083039
      pz      :     1.459762  p :     4.151599
      px      :     1.417996
      py      :     1.273841
      dz2     :     0.023722  d :     0.319826
      dxz     :     0.028145
      dyz     :     0.089559
      dx2y2   :     0.066733
      dxy     :     0.111667
      f0      :     0.009491  f :     0.072126
      f+1     :     0.002323
      f-1     :     0.005626
      f+2     :     0.011477
      f-2     :     0.008316
      f+3     :     0.017658
      f-3     :     0.017235
 13 H s       :     0.600518  s :     0.600518
      pz      :     0.141333  p :     0.413751
      px      :     0.160119
      py      :     0.112299
      dz2     :     0.025373  d :     0.110491
      dxz     :     0.024037
      dyz     :     0.014764
      dx2y2   :     0.025997
      dxy     :     0.020320
 14 O s       :     3.150308  s :     3.150308
      pz      :     1.293393  p :     4.209920
      px      :     1.532665
      py      :     1.383863
      dz2     :     0.073547  d :     0.299588
      dxz     :     0.089337
      dyz     :     0.097223
      dx2y2   :     0.023395
      dxy     :     0.016086
      f0      :     0.016432  f :     0.066669
      f+1     :     0.017956
      f-1     :     0.019753
      f+2     :     0.002951
      f-2     :     0.004977
      f+3     :     0.001632
      f-3     :     0.002969
 15 H s       :     0.564065  s :     0.564065
      pz      :     0.096057  p :     0.413196
      px      :     0.099808
      py      :     0.217331
      dz2     :     0.013496  d :     0.092067
      dxz     :     0.004806
      dyz     :     0.022496
      dx2y2   :     0.024286
      dxy     :     0.026983
 16 O s       :     3.176126  s :     3.176126
      pz      :     1.619671  p :     4.437041
      px      :     1.427696
      py      :     1.389673
      dz2     :     0.025097  d :     0.105861
      dxz     :     0.006750
      dyz     :     0.015452
      dx2y2   :     0.042014
      dxy     :     0.016548
      f0      :     0.001596  f :     0.016867
      f+1     :     0.002035
      f-1     :     0.002765
      f+2     :     0.000678
      f-2     :     0.000565
      f+3     :     0.004008
      f-3     :     0.005220
 17 H s       :     0.635683  s :     0.635683
      pz      :     0.125523  p :     0.437618
      px      :     0.213559
      py      :     0.098536
      dz2     :     0.009120  d :     0.108052
      dxz     :     0.037637
      dyz     :     0.002467
      dx2y2   :     0.030813
      dxy     :     0.028014
 18 H s       :     0.592732  s :     0.592732
      pz      :     0.110120  p :     0.422946
      px      :     0.083940
      py      :     0.228886
      dz2     :     0.008702  d :     0.090666
      dxz     :     0.001668
      dyz     :     0.030843
      dx2y2   :     0.026522
      dxy     :     0.022932
 19 O s       :     3.176688  s :     3.176688
      pz      :     1.471565  p :     4.405249
      px      :     1.521589
      py      :     1.412095
      dz2     :     0.029302  d :     0.115377
      dxz     :     0.022093
      dyz     :     0.024843
      dx2y2   :     0.017781
      dxy     :     0.021358
      f0      :     0.004315  f :     0.021088
      f+1     :     0.002536
      f-1     :     0.005281
      f+2     :     0.001221
      f-2     :     0.003654
      f+3     :     0.002797
      f-3     :     0.001283
 20 H s       :     0.631727  s :     0.631727
      pz      :     0.120172  p :     0.414898
      px      :     0.132469
      py      :     0.162257
      dz2     :     0.010970  d :     0.107091
      dxz     :     0.012658
      dyz     :     0.026882
      dx2y2   :     0.032175
      dxy     :     0.024406
 21 H s       :     0.601902  s :     0.601902
      pz      :     0.209365  p :     0.430369
      px      :     0.119203
      py      :     0.101801
      dz2     :     0.031115  d :     0.096795
      dxz     :     0.024292
      dyz     :     0.022632
      dx2y2   :     0.010399
      dxy     :     0.008356
 22 O s       :     3.207122  s :     3.207122
      pz      :     1.570327  p :     4.465544
      px      :     1.482424
      py      :     1.412793
      dz2     :     0.007703  d :     0.117883
      dxz     :     0.025890
      dyz     :     0.030959
      dx2y2   :     0.024654
      dxy     :     0.028677
      f0      :     0.002911  f :     0.018943
      f+1     :     0.000500
      f-1     :     0.000935
      f+2     :     0.004360
      f-2     :     0.005588
      f+3     :     0.001201
      f-3     :     0.003447
 23 H s       :     0.621345  s :     0.621345
      pz      :     0.146559  p :     0.432949
      px      :     0.111947
      py      :     0.174443
      dz2     :     0.018430  d :     0.099734
      dxz     :     0.011300
      dyz     :     0.026654
      dx2y2   :     0.022909
      dxy     :     0.020441
 24 H s       :     0.584879  s :     0.584879
      pz      :     0.123100  p :     0.404566
      px      :     0.163427
      py      :     0.118040
      dz2     :     0.012341  d :     0.081276
      dxz     :     0.018731
      dyz     :     0.012708
      dx2y2   :     0.021397
      dxy     :     0.016098
 25 O s       :     3.180720  s :     3.180720
      pz      :     1.513816  p :     4.439460
      px      :     1.325838
      py      :     1.599805
      dz2     :     0.019340  d :     0.106571
      dxz     :     0.029559
      dyz     :     0.015131
      dx2y2   :     0.021424
      dxy     :     0.021116
      f0      :     0.001148  f :     0.019166
      f+1     :     0.004978
      f-1     :     0.001859
      f+2     :     0.002058
      f-2     :     0.004134
      f+3     :     0.000916
      f-3     :     0.004074
 26 H s       :     0.586134  s :     0.586134
      pz      :     0.105885  p :     0.511006
      px      :     0.273073
      py      :     0.132048
      dz2     :     0.009072  d :     0.099238
      dxz     :     0.028312
      dyz     :     0.004538
      dx2y2   :     0.027630
      dxy     :     0.029686
 27 H s       :     0.635561  s :     0.635561
      pz      :     0.168682  p :     0.408155
      px      :     0.109808
      py      :     0.129665
      dz2     :     0.031712  d :     0.104847
      dxz     :     0.021782
      dyz     :     0.021252
      dx2y2   :     0.014062
      dxy     :     0.016039
 28 O s       :     3.168328  s :     3.168328
      pz      :     1.401605  p :     4.410570
      px      :     1.457276
      py      :     1.551688
      dz2     :     0.034150  d :     0.103347
      dxz     :     0.008886
      dyz     :     0.023257
      dx2y2   :     0.020728
      dxy     :     0.016327
      f0      :     0.004134  f :     0.019952
      f+1     :     0.003618
      f-1     :     0.004276
      f+2     :     0.001866
      f-2     :     0.000781
      f+3     :     0.001254
      f-3     :     0.004023
 29 H s       :     0.615797  s :     0.615797
      pz      :     0.209706  p :     0.431128
      px      :     0.101972
      py      :     0.119450
      dz2     :     0.035117  d :     0.103391
      dxz     :     0.029180
      dyz     :     0.030332
      dx2y2   :     0.003895
      dxy     :     0.004868
 30 H s       :     0.601450  s :     0.601450
      pz      :     0.091259  p :     0.414480
      px      :     0.198403
      py      :     0.124818
      dz2     :     0.011742  d :     0.099949
      dxz     :     0.022789
      dyz     :     0.006328
      dx2y2   :     0.030828
      dxy     :     0.028262
 31 O s       :     3.173014  s :     3.173014
      pz      :     1.617625  p :     4.387293
      px      :     1.363593
      py      :     1.406075
      dz2     :     0.013590  d :     0.108110
      dxz     :     0.008435
      dyz     :     0.030984
      dx2y2   :     0.043565
      dxy     :     0.011537
      f0      :     0.001444  f :     0.024451
      f+1     :     0.002362
      f-1     :     0.004032
      f+2     :     0.002508
      f-2     :     0.002676
      f+3     :     0.007610
      f-3     :     0.003818
 32 H s       :     0.617520  s :     0.617520
      pz      :     0.111815  p :     0.405389
      px      :     0.204182
      py      :     0.089393
      dz2     :     0.008636  d :     0.098793
      dxz     :     0.035333
      dyz     :     0.000199
      dx2y2   :     0.024777
      dxy     :     0.029848
 33 H s       :     0.613524  s :     0.613524
      pz      :     0.109343  p :     0.355298
      px      :     0.078795
      py      :     0.167160
      dz2     :     0.010227  d :     0.095749
      dxz     :     0.003514
      dyz     :     0.030177
      dx2y2   :     0.028837
      dxy     :     0.022993
 34 O s       :     3.173855  s :     3.173855
      pz      :     1.392293  p :     4.485433
      px      :     1.547652
      py      :     1.545488
      dz2     :     0.024848  d :     0.069819
      dxz     :     0.012515
      dyz     :     0.015566
      dx2y2   :     0.003279
      dxy     :     0.013611
      f0      :     0.004354  f :     0.015947
      f+1     :     0.001184
      f-1     :     0.003515
      f+2     :     0.000930
      f-2     :     0.002926
      f+3     :     0.002216
      f-3     :     0.000821
 35 H s       :     0.644834  s :     0.644834
      pz      :     0.207001  p :     0.465171
      px      :     0.126834
      py      :     0.131337
      dz2     :     0.035570  d :     0.113030
      dxz     :     0.033463
      dyz     :     0.034616
      dx2y2   :     0.004067
      dxy     :     0.005313
 36 H s       :     0.620296  s :     0.620296
      pz      :     0.087955  p :     0.369858
      px      :     0.130844
      py      :     0.151060
      dz2     :     0.016435  d :     0.097996
      dxz     :     0.012459
      dyz     :     0.017159
      dx2y2   :     0.028651
      dxy     :     0.023292
 37 O s       :     3.197876  s :     3.197876
      pz      :     1.503214  p :     4.434567
      px      :     1.369834
      py      :     1.561518
      dz2     :     0.011581  d :     0.084305
      dxz     :     0.016116
      dyz     :     0.023151
      dx2y2   :     0.019465
      dxy     :     0.013993
      f0      :     0.002386  f :     0.019882
      f+1     :     0.003322
      f-1     :     0.002871
      f+2     :     0.003183
      f-2     :     0.003602
      f+3     :     0.003697
      f-3     :     0.000820
 38 H s       :     0.639785  s :     0.639785
      pz      :     0.122705  p :     0.414147
      px      :     0.170944
      py      :     0.120499
      dz2     :     0.010857  d :     0.111812
      dxz     :     0.034225
      dyz     :     0.005078
      dx2y2   :     0.028018
      dxy     :     0.033634
 39 H s       :     0.594575  s :     0.594575
      pz      :     0.142069  p :     0.322414
      px      :     0.073669
      py      :     0.106676
      dz2     :     0.025763  d :     0.083752
      dxz     :     0.016433
      dyz     :     0.021915
      dx2y2   :     0.011127
      dxy     :     0.008514
 40 O s       :     3.198207  s :     3.198207
      pz      :     1.507400  p :     4.437953
      px      :     1.588853
      py      :     1.341700
      dz2     :     0.003748  d :     0.079621
      dxz     :     0.011483
      dyz     :     0.038017
      dx2y2   :     0.008329
      dxy     :     0.018044
      f0      :     0.002659  f :     0.018130
      f+1     :     0.001211
      f-1     :     0.004202
      f+2     :     0.002352
      f-2     :     0.004475
      f+3     :     0.001790
      f-3     :     0.001440
 41 H s       :     0.639333  s :     0.639333
      pz      :     0.136803  p :     0.399299
      px      :     0.124789
      py      :     0.137707
      dz2     :     0.016509  d :     0.107272
      dxz     :     0.013424
      dyz     :     0.028043
      dx2y2   :     0.026060
      dxy     :     0.023237
 42 H s       :     0.612930  s :     0.612930
      pz      :     0.141513  p :     0.350459
      px      :     0.106006
      py      :     0.102940
      dz2     :     0.022488  d :     0.092074
      dxz     :     0.017685
      dyz     :     0.022860
      dx2y2   :     0.014955
      dxy     :     0.014085
 43 O s       :     3.210677  s :     3.210677
      pz      :     1.420388  p :     4.483311
      px      :     1.658909
      py      :     1.404013
      dz2     :     0.034546  d :     0.087068
      dxz     :     0.007921
      dyz     :     0.018843
      dx2y2   :     0.016008
      dxy     :     0.009750
      f0      :     0.006226  f :     0.017905
      f+1     :     0.001084
      f-1     :     0.004961
      f+2     :     0.000365
      f-2     :     0.000719
      f+3     :     0.002731
      f-3     :     0.001818
 44 H s       :     0.625602  s :     0.625602
      pz      :     0.079656  p :     0.367853
      px      :     0.118647
      py      :     0.169549
      dz2     :     0.010114  d :     0.095684
      dxz     :     0.002672
      dyz     :     0.024098
      dx2y2   :     0.027398
      dxy     :     0.031402
 45 H s       :     0.621322  s :     0.621322
      pz      :     0.176706  p :     0.366084
      px      :     0.108651
      py      :     0.080728
      dz2     :     0.035333  d :     0.096712
      dxz     :     0.032097
      dyz     :     0.025275
      dx2y2   :     0.001902
      dxy     :     0.002104
 46 O s       :     3.234037  s :     3.234037
      pz      :     1.652850  p :     4.564163
      px      :     1.469619
      py      :     1.441694
      dz2     :     0.006652  d :     0.073363
      dxz     :     0.011963
      dyz     :     0.008974
      dx2y2   :     0.038137
      dxy     :     0.007638
      f0      :     0.001905  f :     0.016349
      f+1     :     0.001687
      f-1     :     0.000993
      f+2     :     0.003047
      f-2     :     0.000071
      f+3     :     0.004323
      f-3     :     0.004322
 47 H s       :     0.591893  s :     0.591893
      pz      :     0.108876  p :     0.412247
      px      :     0.226294
      py      :     0.077077
      dz2     :     0.010869  d :     0.089370
      dxz     :     0.026923
      dyz     :     0.002868
      dx2y2   :     0.025177
      dxy     :     0.023534
 48 H s       :     0.627986  s :     0.627986
      pz      :     0.118458  p :     0.375780
      px      :     0.086530
      py      :     0.170793
      dz2     :     0.014524  d :     0.097782
      dxz     :     0.003847
      dyz     :     0.030752
      dx2y2   :     0.024230
      dxy     :     0.024430
 49 O s       :     3.195221  s :     3.195221
      pz      :     1.358569  p :     4.494832
      px      :     1.577070
      py      :     1.559192
      dz2     :     0.009635  d :     0.075951
      dxz     :     0.025493
      dyz     :     0.025962
      dx2y2   :     0.008921
      dxy     :     0.005939
      f0      :     0.002091  f :     0.017508
      f+1     :     0.004395
      f-1     :     0.001370
      f+2     :     0.003324
      f-2     :     0.004460
      f+3     :     0.001598
      f-3     :     0.000270
 50 H s       :     0.584192  s :     0.584192
      pz      :     0.174399  p :     0.505159
      px      :     0.125930
      py      :     0.204830
      dz2     :     0.021925  d :     0.094900
      dxz     :     0.016567
      dyz     :     0.021837
      dx2y2   :     0.017681
      dxy     :     0.016891
 51 H s       :     0.650403  s :     0.650403
      pz      :     0.143714  p :     0.427140
      px      :     0.161651
      py      :     0.121776
      dz2     :     0.031885  d :     0.113431
      dxz     :     0.028197
      dyz     :     0.026333
      dx2y2   :     0.013855
      dxy     :     0.013161
 52 O s       :     3.172956  s :     3.172956
      pz      :     1.397984  p :     4.504061
      px      :     1.547996
      py      :     1.558081
      dz2     :     0.031623  d :     0.081025
      dxz     :     0.014798
      dyz     :     0.015096
      dx2y2   :     0.002549
      dxy     :     0.016959
      f0      :     0.004942  f :     0.017346
      f+1     :     0.001094
      f-1     :     0.004375
      f+2     :     0.000730
      f-2     :     0.002704
      f+3     :     0.001725
      f-3     :     0.001776
 53 H s       :     0.649471  s :     0.649471
      pz      :     0.234106  p :     0.503056
      px      :     0.128930
      py      :     0.140020
      dz2     :     0.036212  d :     0.119600
      dxz     :     0.037027
      dyz     :     0.038685
      dx2y2   :     0.003449
      dxy     :     0.004226
 54 H s       :     0.575202  s :     0.575202
      pz      :     0.101329  p :     0.435947
      px      :     0.177392
      py      :     0.157226
      dz2     :     0.014466  d :     0.090862
      dxz     :     0.013712
      dyz     :     0.013613
      dx2y2   :     0.027058
      dxy     :     0.022012
 55 O s       :     3.228366  s :     3.228366
      pz      :     1.478723  p :     4.544275
      px      :     1.558548
      py      :     1.507004
      dz2     :     0.001486  d :     0.063692
      dxz     :     0.020375
      dyz     :     0.018924
      dx2y2   :     0.004363
      dxy     :     0.018544
      f0      :     0.002602  f :     0.016114
      f+1     :     0.001100
      f-1     :     0.000819
      f+2     :     0.001320
      f-2     :     0.006303
      f+3     :     0.001224
      f-3     :     0.002745
 56 H s       :     0.604202  s :     0.604202
      pz      :     0.104929  p :     0.322410
      px      :     0.111932
      py      :     0.105549
      dz2     :     0.018740  d :     0.081870
      dxz     :     0.017098
      dyz     :     0.015370
      dx2y2   :     0.014348
      dxy     :     0.016315
 57 H s       :     0.634028  s :     0.634028
      pz      :     0.133644  p :     0.425281
      px      :     0.158652
      py      :     0.132986
      dz2     :     0.023659  d :     0.105519
      dxz     :     0.022779
      dyz     :     0.015194
      dx2y2   :     0.022524
      dxy     :     0.021363
 58 O s       :     3.185849  s :     3.185849
      pz      :     1.479180  p :     4.508690
      px      :     1.453015
      py      :     1.576496
      dz2     :     0.011945  d :     0.064477
      dxz     :     0.011799
      dyz     :     0.018393
      dx2y2   :     0.019466
      dxy     :     0.002873
      f0      :     0.001663  f :     0.015315
      f+1     :     0.000866
      f-1     :     0.003624
      f+2     :     0.004874
      f-2     :     0.000328
      f+3     :     0.002880
      f-3     :     0.001080
 59 H s       :     0.617665  s :     0.617665
      pz      :     0.098672  p :     0.371102
      px      :     0.173037
      py      :     0.099394
      dz2     :     0.015588  d :     0.096866
      dxz     :     0.025852
      dyz     :     0.004995
      dx2y2   :     0.023623
      dxy     :     0.026808
 60 H s       :     0.633576  s :     0.633576
      pz      :     0.178676  p :     0.429585
      px      :     0.094917
      py      :     0.155992
      dz2     :     0.033312  d :     0.105625
      dxz     :     0.018591
      dyz     :     0.026279
      dx2y2   :     0.014708
      dxy     :     0.012736
 61 O s       :     3.169279  s :     3.169279
      pz      :     1.579228  p :     4.399668
      px      :     1.426679
      py      :     1.393761
      dz2     :     0.012562  d :     0.102347
      dxz     :     0.014768
      dyz     :     0.011882
      dx2y2   :     0.025494
      dxy     :     0.037642
      f0      :     0.002369  f :     0.023374
      f+1     :     0.002221
      f-1     :     0.001495
      f+2     :     0.000608
      f-2     :     0.005002
      f+3     :     0.007029
      f-3     :     0.004650
 62 H s       :     0.598130  s :     0.598130
      pz      :     0.107016  p :     0.344826
      px      :     0.120939
      py      :     0.116871
      dz2     :     0.015176  d :     0.091848
      dxz     :     0.015231
      dyz     :     0.016440
      dx2y2   :     0.021650
      dxy     :     0.023352
 63 H s       :     0.614137  s :     0.614137
      pz      :     0.118529  p :     0.373708
      px      :     0.137083
      py      :     0.118096
      dz2     :     0.018032  d :     0.100575
      dxz     :     0.018042
      dyz     :     0.016802
      dx2y2   :     0.024066
      dxy     :     0.023633
 64 O s       :     3.205994  s :     3.205994
      pz      :     1.533602  p :     4.455730
      px      :     1.643766
      py      :     1.278361
      dz2     :     0.003985  d :     0.095305
      dxz     :     0.016235
      dyz     :     0.044646
      dx2y2   :     0.026126
      dxy     :     0.004314
      f0      :     0.003075  f :     0.018184
      f+1     :     0.000241
      f-1     :     0.003263
      f+2     :     0.007350
      f-2     :     0.000490
      f+3     :     0.001509
      f-3     :     0.002255
 65 H s       :     0.605871  s :     0.605871
      pz      :     0.125691  p :     0.332095
      px      :     0.097080
      py      :     0.109324
      dz2     :     0.017060  d :     0.085238
      dxz     :     0.011328
      dyz     :     0.025531
      dx2y2   :     0.013554
      dxy     :     0.017764
 66 H s       :     0.619813  s :     0.619813
      pz      :     0.153009  p :     0.437028
      px      :     0.113495
      py      :     0.170524
      dz2     :     0.015508  d :     0.100682
      dxz     :     0.008533
      dyz     :     0.030244
      dx2y2   :     0.018765
      dxy     :     0.027633
 67 O s       :     3.150407  s :     3.150407
      pz      :     1.403469  p :     4.362889
      px      :     1.364377
      py      :     1.595044
      dz2     :     0.028954  d :     0.086709
      dxz     :     0.010457
      dyz     :     0.023062
      dx2y2   :     0.019899
      dxy     :     0.004336
      f0      :     0.003121  f :     0.020464
      f+1     :     0.005182
      f-1     :     0.005166
      f+2     :     0.001804
      f-2     :     0.000845
      f+3     :     0.003423
      f-3     :     0.000924
 68 H s       :     0.636113  s :     0.636113
      pz      :     0.104844  p :     0.409858
      px      :     0.178878
      py      :     0.126135
      dz2     :     0.008387  d :     0.112857
      dxz     :     0.036125
      dyz     :     0.001173
      dx2y2   :     0.027151
      dxy     :     0.040021
 69 H s       :     0.629798  s :     0.629798
      pz      :     0.173383  p :     0.389967
      px      :     0.090455
      py      :     0.126128
      dz2     :     0.036525  d :     0.104828
      dxz     :     0.023800
      dyz     :     0.030671
      dx2y2   :     0.007822
      dxy     :     0.006011
 70 O s       :     3.246592  s :     3.246592
      pz      :     1.592311  p :     4.562628
      px      :     1.492000
      py      :     1.478317
      dz2     :     0.002324  d :     0.062866
      dxz     :     0.011977
      dyz     :     0.017631
      dx2y2   :     0.024991
      dxy     :     0.005944
      f0      :     0.002241  f :     0.015638
      f+1     :     0.000709
      f-1     :     0.001293
      f+2     :     0.004787
      f-2     :     0.000377
      f+3     :     0.002978
      f-3     :     0.003254
 71 H s       :     0.621705  s :     0.621705
      pz      :     0.102388  p :     0.349753
      px      :     0.165206
      py      :     0.082159
      dz2     :     0.014231  d :     0.090297
      dxz     :     0.025719
      dyz     :     0.004985
      dx2y2   :     0.024070
      dxy     :     0.021291
 72 H s       :     0.620637  s :     0.620637
      pz      :     0.119278  p :     0.360492
      px      :     0.082109
      py      :     0.159105
      dz2     :     0.018139  d :     0.089824
      dxz     :     0.007310
      dyz     :     0.025622
      dx2y2   :     0.020106
      dxy     :     0.018647
 73 O s       :     3.195929  s :     3.195929
      pz      :     1.306969  p :     4.461632
      px      :     1.520711
      py      :     1.633952
      dz2     :     0.017783  d :     0.103233
      dxz     :     0.048204
      dyz     :     0.011355
      dx2y2   :     0.008162
      dxy     :     0.017730
      f0      :     0.001830  f :     0.018183
      f+1     :     0.006477
      f-1     :     0.001144
      f+2     :     0.004311
      f-2     :     0.002243
      f+3     :     0.001009
      f-3     :     0.001170
 74 H s       :     0.617425  s :     0.617425
      pz      :     0.138474  p :     0.365624
      px      :     0.116112
      py      :     0.111038
      dz2     :     0.028175  d :     0.097448
      dxz     :     0.028813
      dyz     :     0.026091
      dx2y2   :     0.006511
      dxy     :     0.007857
 75 H s       :     0.600189  s :     0.600189
      pz      :     0.138584  p :     0.445832
      px      :     0.200509
      py      :     0.106739
      dz2     :     0.022207  d :     0.095583
      dxz     :     0.024501
      dyz     :     0.016617
      dx2y2   :     0.014457
      dxy     :     0.017800
 76 O s       :     3.211734  s :     3.211734
      pz      :     1.459232  p :     4.398174
      px      :     1.411363
      py      :     1.527579
      dz2     :     0.015686  d :     0.101328
      dxz     :     0.016622
      dyz     :     0.037405
      dx2y2   :     0.026237
      dxy     :     0.005377
      f0      :     0.000919  f :     0.022651
      f+1     :     0.003690
      f-1     :     0.004203
      f+2     :     0.005985
      f-2     :     0.001793
      f+3     :     0.002722
      f-3     :     0.003340
 77 H s       :     0.601007  s :     0.601007
      pz      :     0.155629  p :     0.389102
      px      :     0.085557
      py      :     0.147915
      dz2     :     0.026756  d :     0.093224
      dxz     :     0.015868
      dyz     :     0.025000
      dx2y2   :     0.014009
      dxy     :     0.011591
 78 H s       :     0.593154  s :     0.593154
      pz      :     0.088441  p :     0.353855
      px      :     0.162628
      py      :     0.102786
      dz2     :     0.010972  d :     0.094233
      dxz     :     0.026002
      dyz     :     0.002993
      dx2y2   :     0.024452
      dxy     :     0.029815
 79 O s       :     3.188124  s :     3.188124
      pz      :     1.458111  p :     4.412658
      px      :     1.642540
      py      :     1.312007
      dz2     :     0.017113  d :     0.080482
      dxz     :     0.014421
      dyz     :     0.028767
      dx2y2   :     0.015453
      dxy     :     0.004727
      f0      :     0.003209  f :     0.020272
      f+1     :     0.001728
      f-1     :     0.006562
      f+2     :     0.004148
      f-2     :     0.001796
      f+3     :     0.001464
      f-3     :     0.001366
 80 H s       :     0.631446  s :     0.631446
      pz      :     0.176129  p :     0.412421
      px      :     0.130545
      py      :     0.105748
      dz2     :     0.036923  d :     0.110651
      dxz     :     0.028833
      dyz     :     0.023395
      dx2y2   :     0.010406
      dxy     :     0.011093
 81 H s       :     0.600253  s :     0.600253
      pz      :     0.109496  p :     0.360393
      px      :     0.109829
      py      :     0.141069
      dz2     :     0.010694  d :     0.096182
      dxz     :     0.004998
      dyz     :     0.031044
      dx2y2   :     0.020862
      dxy     :     0.028584
 82 O s       :     3.243468  s :     3.243468
      pz      :     1.443991  p :     4.561963
      px      :     1.614568
      py      :     1.503404
      dz2     :     0.010392  d :     0.069377
      dxz     :     0.019326
      dyz     :     0.017410
      dx2y2   :     0.013654
      dxy     :     0.008595
      f0      :     0.002249  f :     0.016365
      f+1     :     0.004548
      f-1     :     0.000471
      f+2     :     0.002702
      f-2     :     0.003021
      f+3     :     0.002586
      f-3     :     0.000788
 83 H s       :     0.611736  s :     0.611736
      pz      :     0.139698  p :     0.342985
      px      :     0.125496
      py      :     0.077791
      dz2     :     0.026263  d :     0.085564
      dxz     :     0.024996
      dyz     :     0.016954
      dx2y2   :     0.009366
      dxy     :     0.007984
 84 H s       :     0.621234  s :     0.621234
      pz      :     0.103127  p :     0.386949
      px      :     0.114999
      py      :     0.168823
      dz2     :     0.016351  d :     0.096007
      dxz     :     0.009395
      dyz     :     0.021763
      dx2y2   :     0.024162
      dxy     :     0.024336
 85 O s       :     3.229517  s :     3.229517
      pz      :     1.443835  p :     4.497092
      px      :     1.562626
      py      :     1.490630
      dz2     :     0.006397  d :     0.064397
      dxz     :     0.017291
      dyz     :     0.021243
      dx2y2   :     0.007146
      dxy     :     0.012321
      f0      :     0.002305  f :     0.018603
      f+1     :     0.001411
      f-1     :     0.002398
      f+2     :     0.003776
      f-2     :     0.004638
      f+3     :     0.002450
      f-3     :     0.001626
 86 H s       :     0.619257  s :     0.619257
      pz      :     0.106293  p :     0.390622
      px      :     0.112281
      py      :     0.172048
      dz2     :     0.018475  d :     0.103105
      dxz     :     0.008753
      dyz     :     0.024465
      dx2y2   :     0.026077
      dxy     :     0.025335
 87 H s       :     0.607040  s :     0.607040
      pz      :     0.161557  p :     0.424905
      px      :     0.131529
      py      :     0.131819
      dz2     :     0.025343  d :     0.094799
      dxz     :     0.018863
      dyz     :     0.022461
      dx2y2   :     0.013413
      dxy     :     0.014718
 88 O s       :     3.244269  s :     3.244269
      pz      :     1.575706  p :     4.559749
      px      :     1.492428
      py      :     1.491616
      dz2     :     0.005960  d :     0.075961
      dxz     :     0.019281
      dyz     :     0.026010
      dx2y2   :     0.010366
      dxy     :     0.014344
      f0      :     0.002510  f :     0.017871
      f+1     :     0.001190
      f-1     :     0.002332
      f+2     :     0.003848
      f-2     :     0.005191
      f+3     :     0.001089
      f-3     :     0.001711
 89 H s       :     0.601266  s :     0.601266
      pz      :     0.192687  p :     0.454444
      px      :     0.098318
      py      :     0.163439
      dz2     :     0.022646  d :     0.096094
      dxz     :     0.013682
      dyz     :     0.024903
      dx2y2   :     0.018949
      dxy     :     0.015914
 90 H s       :     0.605328  s :     0.605328
      pz      :     0.136179  p :     0.411127
      px      :     0.175795
      py      :     0.099153
      dz2     :     0.016069  d :     0.089171
      dxz     :     0.022827
      dyz     :     0.011824
      dx2y2   :     0.021512
      dxy     :     0.016939
 91 O s       :     3.213034  s :     3.213034
      pz      :     1.439352  p :     4.454009
      px      :     1.468251
      py      :     1.546405
      dz2     :     0.020939  d :     0.086072
      dxz     :     0.011923
      dyz     :     0.018543
      dx2y2   :     0.010483
      dxy     :     0.024183
      f0      :     0.002434  f :     0.018117
      f+1     :     0.004256
      f-1     :     0.003067
      f+2     :     0.001506
      f-2     :     0.002363
      f+3     :     0.000493
      f-3     :     0.003999
 92 H s       :     0.596422  s :     0.596422
      pz      :     0.081985  p :     0.343120
      px      :     0.154823
      py      :     0.106312
      dz2     :     0.011361  d :     0.088711
      dxz     :     0.018850
      dyz     :     0.006945
      dx2y2   :     0.027776
      dxy     :     0.023778
 93 H s       :     0.620852  s :     0.620852
      pz      :     0.160841  p :     0.394215
      px      :     0.114060
      py      :     0.119314
      dz2     :     0.033931  d :     0.104639
      dxz     :     0.028351
      dyz     :     0.026430
      dx2y2   :     0.006967
      dxy     :     0.008959
 94 O s       :     3.206146  s :     3.206146
      pz      :     1.533501  p :     4.451189
      px      :     1.396042
      py      :     1.521645
      dz2     :     0.022934  d :     0.091574
      dxz     :     0.022491
      dyz     :     0.007570
      dx2y2   :     0.013684
      dxy     :     0.024896
      f0      :     0.003566  f :     0.018645
      f+1     :     0.002072
      f-1     :     0.000858
      f+2     :     0.004333
      f-2     :     0.003470
      f+3     :     0.004172
      f-3     :     0.000175
 95 H s       :     0.615307  s :     0.615307
      pz      :     0.118183  p :     0.445046
      px      :     0.121108
      py      :     0.205755
      dz2     :     0.011477  d :     0.096743
      dxz     :     0.013266
      dyz     :     0.021361
      dx2y2   :     0.030167
      dxy     :     0.020472
 96 H s       :     0.602432  s :     0.602432
      pz      :     0.134206  p :     0.360579
      px      :     0.134923
      py      :     0.091450
      dz2     :     0.021702  d :     0.095300
      dxz     :     0.026693
      dyz     :     0.010374
      dx2y2   :     0.016783
      dxy     :     0.019748
 97 O s       :     3.159144  s :     3.159144
      pz      :     1.586702  p :     4.398336
      px      :     1.311584
      py      :     1.500050
      dz2     :     0.009616  d :     0.091923
      dxz     :     0.022973
      dyz     :     0.008880
      dx2y2   :     0.026145
      dxy     :     0.024310
      f0      :     0.002375  f :     0.016990
      f+1     :     0.000452
      f-1     :     0.000904
      f+2     :     0.003933
      f-2     :     0.003984
      f+3     :     0.004940
      f-3     :     0.000402
 98 H s       :     0.627956  s :     0.627956
      pz      :     0.135347  p :     0.390419
      px      :     0.110859
      py      :     0.144213
      dz2     :     0.017474  d :     0.102416
      dxz     :     0.018025
      dyz     :     0.019400
      dx2y2   :     0.028030
      dxy     :     0.019487
 99 H s       :     0.647662  s :     0.647662
      pz      :     0.133085  p :     0.396179
      px      :     0.156749
      py      :     0.106345
      dz2     :     0.014294  d :     0.106109
      dxz     :     0.033684
      dyz     :     0.004586
      dx2y2   :     0.022908
      dxy     :     0.030636
100 Q 
101 Q 
102 Q 
103 Q 
104 Q 
105 Q 
106 Q 
107 Q 
108 Q 
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 
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229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
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241 Q 
242 Q 
243 Q 
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266 Q 
267 Q 
268 Q 
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300 Q 
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314 Q 
315 Q 
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318 Q 
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322 Q 
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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 
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338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
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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 
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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 
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515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
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617 Q 
618 Q 
619 Q 
620 Q 
621 Q 
622 Q 
623 Q 
624 Q 
625 Q 
626 Q 
627 Q 


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

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

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.3672     6.0000    -0.3672     3.7809     3.7809    -0.0000
  1 H      0.7932     1.0000     0.2068     0.9879     0.9879    -0.0000
  2 H      0.8364     1.0000     0.1636     0.9789     0.9789    -0.0000
  3 C      6.0780     6.0000    -0.0780     3.7541     3.7541     0.0000
  4 H      0.8419     1.0000     0.1581     0.9924     0.9924     0.0000
  5 H      0.8539     1.0000     0.1461     0.9912     0.9912     0.0000
  6 C      6.0763     6.0000    -0.0763     3.1939     3.1939    -0.0000
  7 H      0.8911     1.0000     0.1089     1.0369     1.0369     0.0000
  8 H      0.7960     1.0000     0.2040     0.9324     0.9324    -0.0000
  9 C      6.3397     6.0000    -0.3397     3.9199     3.9199     0.0000
 10 H      0.8675     1.0000     0.1325     0.9759     0.9759    -0.0000
 11 H      0.8437     1.0000     0.1563     1.0090     1.0090     0.0000
 12 O      8.4315     8.0000    -0.4315     1.9417     1.9417    -0.0000
 13 H      0.7817     1.0000     0.2183     0.9409     0.9409     0.0000
 14 O      8.5868     8.0000    -0.5868     1.8523     1.8523     0.0000
 15 H      0.6438     1.0000     0.3562     0.8498     0.8498     0.0000
 16 O      8.5053     8.0000    -0.5053     1.8577     1.8577    -0.0000
 17 H      0.7784     1.0000     0.2216     1.0108     1.0108    -0.0000
 18 H      0.7421     1.0000     0.2579     1.0089     1.0089     0.0000
 19 O      8.4718     8.0000    -0.4718     1.9064     1.9064    -0.0000
 20 H      0.7952     1.0000     0.2048     1.0177     1.0177    -0.0000
 21 H      0.7480     1.0000     0.2520     1.0088     1.0088    -0.0000
 22 O      8.6271     8.0000    -0.6271     1.9683     1.9683     0.0000
 23 H      0.7435     1.0000     0.2565     0.9595     0.9595     0.0000
 24 H      0.6589     1.0000     0.3411     0.9158     0.9158     0.0000
 25 O      8.6460     8.0000    -0.6460     2.0132     2.0132    -0.0000
 26 H      0.6508     1.0000     0.3492     0.8874     0.8874     0.0000
 27 H      0.7463     1.0000     0.2537     0.9743     0.9743     0.0000
 28 O      8.5226     8.0000    -0.5226     2.0510     2.0510     0.0000
 29 H      0.7318     1.0000     0.2682     0.9755     0.9755    -0.0000
 30 H      0.7335     1.0000     0.2665     0.9620     0.9620     0.0000
 31 O      8.5032     8.0000    -0.5032     1.9326     1.9326     0.0000
 32 H      0.7136     1.0000     0.2864     0.9401     0.9401     0.0000
 33 H      0.7349     1.0000     0.2651     0.9755     0.9755     0.0000
 34 O      8.5765     8.0000    -0.5765     1.8690     1.8690     0.0000
 35 H      0.7635     1.0000     0.2365     1.0134     1.0134     0.0000
 36 H      0.6711     1.0000     0.3289     0.9157     0.9157     0.0000
 37 O      8.5783     8.0000    -0.5783     1.9571     1.9571    -0.0000
 38 H      0.7296     1.0000     0.2704     0.9496     0.9496    -0.0000
 39 H      0.6560     1.0000     0.3440     0.9133     0.9133     0.0000
 40 O      8.5153     8.0000    -0.5153     1.9155     1.9155    -0.0000
 41 H      0.7730     1.0000     0.2270     0.9855     0.9855    -0.0000
 42 H      0.6847     1.0000     0.3153     0.9243     0.9243    -0.0000
 43 O      8.5156     8.0000    -0.5156     1.9183     1.9183    -0.0000
 44 H      0.7517     1.0000     0.2483     0.9706     0.9706     0.0000
 45 H      0.7227     1.0000     0.2773     0.9652     0.9652    -0.0000
 46 O      8.6826     8.0000    -0.6826     1.7505     1.7505     0.0000
 47 H      0.6621     1.0000     0.3379     0.9585     0.9585     0.0000
 48 H      0.6740     1.0000     0.3260     0.9154     0.9154    -0.0000
 49 O      8.6154     8.0000    -0.6154     1.8431     1.8431    -0.0000
 50 H      0.6893     1.0000     0.3107     0.9536     0.9536    -0.0000
 51 H      0.7387     1.0000     0.2613     0.9600     0.9600    -0.0000
 52 O      8.6082     8.0000    -0.6082     1.8361     1.8361     0.0000
 53 H      0.8060     1.0000     0.1940     1.0912     1.0912     0.0000
 54 H      0.6287     1.0000     0.3713     0.8937     0.8937     0.0000
 55 O      8.6203     8.0000    -0.6203     1.7892     1.7892    -0.0000
 56 H      0.6515     1.0000     0.3485     0.9145     0.9145     0.0000
 57 H      0.7318     1.0000     0.2682     0.9476     0.9476    -0.0000
 58 O      8.6017     8.0000    -0.6017     1.8314     1.8314     0.0000
 59 H      0.6515     1.0000     0.3485     0.9057     0.9057     0.0000
 60 H      0.7437     1.0000     0.2563     0.9819     0.9819     0.0000
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585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
625 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
626 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
627 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0159 B(  0-C ,  2-H ) :   0.9752 B(  0-C ,  3-C ) :   0.8086 
B(  0-C , 14-O ) :   0.8355 B(  3-C ,  4-H ) :   0.9847 B(  3-C ,  5-H ) :   1.0040 
B(  3-C ,  6-C ) :   0.8295 B(  3-C ,  9-C ) :   0.1140 B(  6-C ,  7-H ) :   1.0037 
B(  6-C ,  8-H ) :   0.9435 B(  6-C ,  9-C ) :   0.6961 B(  6-C , 12-O ) :  -0.1317 
B(  9-C , 10-H ) :   1.0435 B(  9-C , 11-H ) :   1.0765 B(  9-C , 12-O ) :   0.9427 
B( 12-O , 13-H ) :   0.9940 B( 14-O , 15-H ) :   0.8871 B( 16-O , 17-H ) :   0.9457 
B( 16-O , 18-H ) :   0.9009 B( 19-O , 20-H ) :   0.9524 B( 19-O , 21-H ) :   0.9027 
B( 22-O , 23-H ) :   0.9324 B( 22-O , 24-H ) :   0.8768 B( 25-O , 26-H ) :   0.8673 
B( 25-O , 27-H ) :   0.9452 B( 28-O , 29-H ) :   0.9358 B( 28-O , 30-H ) :   0.9279 
B( 31-O , 32-H ) :   0.8790 B( 31-O , 33-H ) :   0.9586 B( 34-O , 35-H ) :   0.9541 
B( 34-O , 36-H ) :   0.9121 B( 37-O , 38-H ) :   0.9466 B( 37-O , 39-H ) :   0.9138 
B( 40-O , 41-H ) :   0.9713 B( 40-O , 42-H ) :   0.9115 B( 43-O , 44-H ) :   0.9416 
B( 43-O , 45-H ) :   0.9317 B( 46-O , 47-H ) :   0.8584 B( 46-O , 48-H ) :   0.9010 
B( 49-O , 50-H ) :   0.8605 B( 49-O , 51-H ) :   0.9497 B( 52-O , 53-H ) :   1.0176 
B( 52-O , 54-H ) :   0.8111 B( 55-O , 56-H ) :   0.8998 B( 55-O , 57-H ) :   0.8940 
B( 58-O , 59-H ) :   0.8966 B( 58-O , 60-H ) :   0.9344 B( 61-O , 62-H ) :   0.8972 
B( 61-O , 63-H ) :   0.9266 B( 64-O , 65-H ) :   0.8887 B( 64-O , 66-H ) :   0.9027 
B( 67-O , 68-H ) :   0.9736 B( 67-O , 69-H ) :   0.9469 B( 70-O , 71-H ) :   0.9501 
B( 70-O , 72-H ) :   0.8672 B( 73-O , 74-H ) :   0.9107 B( 73-O , 75-H ) :   0.8769 
B( 76-O , 77-H ) :   0.9029 B( 76-O , 78-H ) :   0.9033 B( 79-O , 80-H ) :   0.9798 
B( 79-O , 81-H ) :   0.9269 B( 82-O , 83-H ) :   0.8852 B( 82-O , 84-H ) :   0.9162 
B( 85-O , 86-H ) :   0.9698 B( 85-O , 87-H ) :   0.9092 B( 88-O , 89-H ) :   0.8948 
B( 88-O , 90-H ) :   0.8564 B( 91-O , 92-H ) :   0.9132 B( 91-O , 93-H ) :   0.9486 
B( 94-O , 95-H ) :   0.8699 B( 94-O , 96-H ) :   0.8810 B( 97-O , 98-H ) :   0.9443 
B( 97-O , 99-H ) :   0.9943 

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

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

Total SCF time: 0 days 0 hours 8 min 42 sec 

Total time                  ....     522.605 sec
Sum of individual times     ....     506.671 sec  ( 97.0%)

Fock matrix formation       ....     445.755 sec  ( 85.3%)
  Split-RI-J                ....      37.773 sec  (  8.5% of F)
  Chain of spheres X        ....     375.028 sec  ( 84.1% of F)
  XC integration            ....      25.712 sec  (  5.8% of F)
    Basis function eval.    ....       4.940 sec  ( 19.2% of XC)
    Density eval.           ....       9.999 sec  ( 38.9% of XC)
    XC-Functional eval.     ....       0.278 sec  (  1.1% of XC)
    XC-Potential eval.      ....       6.751 sec  ( 26.3% of XC)
Diagonalization             ....       9.801 sec  (  1.9%)
Density matrix formation    ....       1.712 sec  (  0.3%)
Population analysis         ....       3.043 sec  (  0.6%)
Initial guess               ....       4.759 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      10.763 sec  (  2.1%)
SOSCF solution              ....      10.167 sec  (  1.9%)
Grid generation             ....      20.672 sec  (  4.0%)

Maximum memory used throughout the entire SCF-calculation: 950.9 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2620.175533707116
-------------------------   --------------------



           ************************************************************
           *        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                  ...  628
Basis set dimensions             ... 2488
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 ( 22.5 sec)
RI-J gradient            (SHARK) ... done (  8.7 sec)
COSX-gradient                    ... done ( 96.8 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1584 FIXED CARTESIAN COORDINATES
   1   C   :    0.006583198   -0.016261016   -0.031829849
   2   H   :    0.006773850    0.030571007    0.000284732
   3   H   :   -0.020363320   -0.004865119    0.010623057
   4   C   :    0.017278704   -0.006479167   -0.009808291
   5   H   :   -0.008410733    0.011553524   -0.000157090
   6   H   :    0.001276097   -0.013230701    0.001404660
   7   C   :    0.036988071    0.035130561    0.009148807
   8   H   :   -0.016313081   -0.008692606   -0.000440535
   9   H   :   -0.015207792   -0.006159147   -0.011100281
  10   C   :    0.043296830   -0.020801748    0.003371810
  11   H   :   -0.002600081   -0.004863584   -0.001452303
  12   H   :   -0.034550337    0.009080001   -0.009636496
  13   O   :    0.020079476    0.015829591   -0.010696946
  14   H   :   -0.031509692   -0.026304762    0.023636845
  15   O   :    0.003419112   -0.010364829    0.017174599
  16   H   :   -0.004435044    0.010853671    0.002322202
  17   O   :    0.038994268   -0.010839978   -0.007007272
  18   H   :   -0.026848980   -0.002091943    0.001804533
  19   H   :   -0.012093928    0.022032222    0.003033298
  20   O   :    0.008176576   -0.018062031    0.001395724
  21   H   :   -0.009452875    0.023533048    0.001548636
  22   H   :    0.003867142   -0.005910831   -0.000080933
  23   O   :    0.030074880   -0.018069750    0.007050826
  24   H   :   -0.002298159   -0.001823462    0.007627067
  25   H   :   -0.026669016    0.019106347   -0.011081426
  26   O   :   -0.005517967    0.006756656    0.010378560
  27   H   :    0.004034708    0.001260450    0.003012514
  28   H   :    0.013434839   -0.004543804   -0.014126359
  29   O   :    0.007769255    0.006334716    0.017302896
  30   H   :    0.000958359   -0.010933564   -0.022020547
  31   H   :   -0.005409876    0.009195895    0.006600686
  32   O   :   -0.002696698   -0.014971231    0.020476219
  33   H   :   -0.010742599    0.000450765   -0.002251520
  34   H   :    0.004795363    0.006502520   -0.002496612
  35   O   :    0.009916154   -0.022524869    0.060901941
  36   H   :   -0.011428582    0.018846595   -0.050764711
  37   H   :    0.003549220    0.001523653    0.001182602
  38   O   :   -0.047716343   -0.037938225    0.015979287
  39   H   :    0.045958898    0.013723104    0.015624570
  40   H   :    0.009792142    0.014099051   -0.025740514
  41   O   :   -0.024294697   -0.030517713    0.001097214
  42   H   :    0.015544929    0.019316207    0.017293529
  43   H   :    0.003189246    0.008605256   -0.008686717
  44   O   :   -0.007455681    0.004558386    0.002287153
  45   H   :    0.005464870   -0.016001518   -0.007947978
  46   H   :   -0.006533838    0.002696450    0.010636739
  47   O   :    0.005509360   -0.003854391   -0.003744069
  48   H   :   -0.024340401    0.012756639    0.000595930
  49   H   :    0.004075145    0.001312565    0.002705062
  50   O   :    0.021098374    0.005872335    0.037880698
  51   H   :    0.012054377    0.008988544   -0.006774248
  52   H   :   -0.028978831    0.007765206   -0.046852919
  53   O   :    0.019948050    0.016682929    0.073928280
  54   H   :   -0.016866270   -0.013473881   -0.077824881
  55   H   :   -0.007900447    0.015129520    0.008617295
  56   O   :    0.003118409    0.049491468    0.043281977
  57   H   :    0.012473774   -0.027770051   -0.026880593
  58   H   :   -0.015466446   -0.011733568   -0.011961271
  59   O   :   -0.000074386   -0.029250098   -0.027306610
  60   H   :   -0.008345188    0.010251427   -0.001830202
  61   H   :   -0.004698538    0.007974453    0.014976179
  62   O   :   -0.021634239    0.013726602    0.010697775
  63   H   :    0.002677070   -0.004756688    0.002308286
  64   H   :   -0.008975237   -0.008670688   -0.005404845
  65   O   :    0.003665266   -0.046942413   -0.003938485
  66   H   :    0.002487652    0.027959555    0.012014680
  67   H   :   -0.000125700    0.000192473   -0.018859009
  68   O   :   -0.038617352    0.004793420   -0.016481266
  69   H   :    0.054963841    0.007665320   -0.001848726
  70   H   :   -0.010497743   -0.006063594    0.019862198
  71   O   :    0.007690989   -0.007523206    0.010852164
  72   H   :   -0.020552668   -0.017773245    0.009689230
  73   H   :    0.010085936    0.023581810   -0.016725498
  74   O   :   -0.015293439   -0.009113064    0.000107681
  75   H   :    0.008789215    0.004215183   -0.000709333
  76   H   :    0.006870947    0.011402854    0.014750462
  77   O   :    0.026187067   -0.022658512    0.017079553
  78   H   :   -0.014310833    0.004738863   -0.004011175
  79   H   :    0.004301071    0.009294636   -0.010765288
  80   O   :   -0.005948002    0.031147338    0.010468525
  81   H   :    0.007975957   -0.032728064   -0.025525842
  82   H   :    0.006180881    0.013067695    0.018212384
  83   O   :    0.015924786   -0.012067555    0.028979308
  84   H   :   -0.020630655    0.010536059   -0.032671406
  85   H   :   -0.000338883   -0.008410875    0.003494211
  86   O   :   -0.004518707    0.010716188   -0.021796938
  87   H   :    0.020199028    0.006515364    0.018778073
  88   H   :   -0.000195120   -0.017730700   -0.006563135
  89   O   :   -0.017088630   -0.010493050    0.014927302
  90   H   :    0.003227337   -0.002262485   -0.003185188
  91   H   :    0.011239990    0.008570597   -0.019587473
  92   O   :   -0.034639748    0.017098355    0.012674785
  93   H   :    0.017884388   -0.001767559    0.002756069
  94   H   :    0.002827567   -0.015347191   -0.026218669
  95   O   :    0.004507667   -0.003651610   -0.008071859
  96   H   :    0.000094332   -0.001771847   -0.000606031
  97   H   :    0.007068909    0.007606663   -0.002521850
  98   O   :    0.018013434    0.015897354   -0.023840686
  99   H   :   -0.003055053   -0.008911567    0.010743938
 100   H   :   -0.017742509   -0.011678615    0.012974978
 101   Q   :   -0.148873935   -0.270213765   -0.010295638
 102   Q   :    0.056901396    0.124164940   -0.264260993
 103   Q   :    0.097362387    0.141500075    0.268347863
 104   Q   :   -0.176830024    0.158932541    0.142304605
 105   Q   :    0.137817073   -0.249430310    0.097701350
 106   Q   :    0.034148952    0.084236382   -0.228588296
 107   Q   :   -0.029332716    0.060818806   -0.263287454
 108   Q   :    0.200375509   -0.007880517    0.135001306
 109   Q   :   -0.175298527   -0.046232790    0.117982041
 110   Q   :    0.045801442   -0.093517434    0.268404979
 111   Q   :   -0.052980303    0.273713175   -0.061520308
 112   Q   :    0.004949760   -0.176002307   -0.212397634
 113   Q   :   -0.066258233    0.189590276    0.190183765
 114   Q   :    0.101602456   -0.280162920    0.105914130
 115   Q   :   -0.030993542    0.093703798   -0.300220586
 116   Q   :    0.112236864    0.011838995    0.260088563
 117   Q   :    0.003614971    0.174349236   -0.193802985
 118   Q   :   -0.113134936   -0.187190222   -0.073784678
 119   Q   :    0.125916997    0.236276073    0.080679322
 120   Q   :   -0.144035081   -0.176077166    0.159883343
 121   Q   :    0.018578097   -0.068421269   -0.245711356
 122   Q   :   -0.049001322   -0.096054027    0.267180409
 123   Q   :   -0.098859806    0.218701158   -0.075571501
 124   Q   :    0.143555649   -0.124639273   -0.171471864
 125   Q   :   -0.051989388    0.200934155    0.192762014
 126   Q   :   -0.060410593   -0.244661496   -0.017953030
 127   Q   :    0.120538270    0.041873913   -0.167515664
 128   Q   :    0.214601487    0.166819868   -0.005006748
 129   Q   :   -0.234643196    0.035452175   -0.088743585
 130   Q   :    0.020254903   -0.190958015    0.093922960
 131   Q   :    0.262421754   -0.010967438    0.170140894
 132   Q   :   -0.234114023    0.207581762    0.047706788
 133   Q   :   -0.027331405   -0.199481024   -0.219172932
 134   Q   :    0.044771545    0.025452647    0.253629335
 135   Q   :   -0.237141391   -0.035857271   -0.134899635
 136   Q   :    0.193838815    0.000623383   -0.124630692
 137   Q   :   -0.213524337   -0.006528972   -0.123847713
 138   Q   :    0.199333570    0.192598571   -0.002642126
 139   Q   :    0.025577976   -0.185935908    0.130608510
 140   Q   :    0.218487958   -0.189952435    0.044582433
 141   Q   :   -0.003485696    0.202671888   -0.217369586
 142   Q   :   -0.209425726    0.002469061    0.171999097
 143   Q   :    0.281230920    0.050989663    0.016916606
 144   Q   :   -0.146534904   -0.018870138   -0.236252340
 145   Q   :   -0.129316869   -0.037088006    0.221766624
 146   Q   :   -0.261522518   -0.069172234    0.074931488
 147   Q   :    0.053523886    0.239904485   -0.133155779
 148   Q   :    0.198991513   -0.165851399    0.056153868
 149   Q   :    0.156446274   -0.040567637   -0.206282945
 150   Q   :    0.086336360    0.098387100    0.272403557
 151   Q   :   -0.237755199   -0.049296707   -0.057233924
 152   Q   :    0.127902351   -0.143804812   -0.130908694
 153   Q   :    0.065453624    0.149438577    0.222977209
 154   Q   :   -0.186730775   -0.013267118   -0.077799742
 155   Q   :    0.029645993   -0.230692278   -0.090457619
 156   Q   :   -0.215720262    0.195452348   -0.009571410
 157   Q   :    0.173920448    0.034688808    0.110657205
 158   Q   :   -0.097071775   -0.112091810    0.229478743
 159   Q   :    0.213219863   -0.110916689   -0.191638975
 160   Q   :   -0.120362175    0.217529900   -0.032668804
 161   Q   :    0.221262010   -0.098752097   -0.151114401
 162   Q   :   -0.139555356   -0.143743357    0.221181109
 163   Q   :   -0.081571681    0.242973715   -0.066508922
 164   Q   :    0.244920147    0.009146916   -0.191836406
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 444   Q   :    0.213242947    0.147042019    0.011437787
 445   Q   :   -0.191236372    0.065709038    0.173165965
 446   Q   :    0.230621479   -0.078829347   -0.129448159
 447   Q   :   -0.000661982    0.078353166    0.256251604
 448   Q   :   -0.236741393   -0.001089768   -0.134143196
 449   Q   :    0.159152936    0.251040554    0.021862342
 450   Q   :   -0.006098518   -0.197422934    0.199198527
 451   Q   :   -0.149035881   -0.055441948   -0.217007769
 452   Q   :    0.117697707    0.174299179    0.200510252
 453   Q   :   -0.259776985   -0.105738513    0.010218935
 454   Q   :    0.141107099   -0.058966050   -0.212378480
 455   Q   :    0.188561290    0.038374141    0.221273276
 456   Q   :   -0.063567918    0.216714768   -0.210674877
 457   Q   :   -0.111671369   -0.254790680   -0.012836098
 458   Q   :    0.217464470   -0.073818061    0.189790454
 459   Q   :   -0.164142048   -0.171182483   -0.097789994
 460   Q   :   -0.041866545    0.249452378   -0.096218877
 461   Q   :   -0.033043474    0.243223801   -0.090299998
 462   Q   :    0.084414878   -0.234352833   -0.174731681
 463   Q   :   -0.040059957   -0.018453455    0.261790296
 464   Q   :    0.022558888    0.201990690   -0.194854847
 465   Q   :    0.118858785   -0.008622144    0.253743879
 466   Q   :   -0.137313419   -0.182814427   -0.061465577
 467   Q   :   -0.182772996    0.206053231   -0.088687689
 468   Q   :    0.281937497   -0.008885438    0.000643271
 469   Q   :   -0.098969474   -0.199944735    0.087587743
 470   Q   :    0.045321659    0.039574410    0.289233428
 471   Q   :    0.072870071   -0.272664272   -0.117769122
 472   Q   :   -0.117931328    0.241701083   -0.168334232
 473   Q   :    0.038318180    0.312455717    0.037265115
 474   Q   :    0.165383909   -0.194617028    0.132973099
 475   Q   :   -0.193693635   -0.112483276   -0.170747684
 476   Q   :    0.101342012   -0.229419668   -0.139995057
 477   Q   :   -0.116474349    0.015160290    0.250718531
 478   Q   :    0.027275228    0.216802221   -0.109752995
 479   Q   :   -0.035215538    0.075630780    0.300867697
 480   Q   :    0.076876107   -0.253299713   -0.078459591
 481   Q   :   -0.037444910    0.174641768   -0.215583997
 482   Q   :   -0.237972646   -0.039632058   -0.083188103
 483   Q   :    0.221404315   -0.160363568   -0.048978524
 484   Q   :    0.027470226    0.209392862    0.126728649
 485   Q   :    0.128213629   -0.095739864    0.219588947
 486   Q   :    0.098600286    0.156698699   -0.187673716
 487   Q   :   -0.229445643   -0.069782924   -0.042548075
 488   Q   :   -0.229885905    0.134524880    0.057637548
 489   Q   :    0.226272895    0.008933564    0.166572269
 490   Q   :    0.003163234   -0.157575336   -0.235801368
 491   Q   :    0.057706059   -0.094633970   -0.242099453
 492   Q   :   -0.140233361    0.200021043    0.045069309
 493   Q   :    0.095462592   -0.101162959    0.208839725
 494   Q   :    0.215231438   -0.089131544    0.132032921
 495   Q   :    0.005036621    0.193353358   -0.224725660
 496   Q   :   -0.238837910   -0.107439084    0.092841772
 497   Q   :    0.237671760   -0.129753566   -0.110863268
 498   Q   :   -0.075187387    0.025241338    0.256185635
 499   Q   :   -0.157851813    0.105323797   -0.155771899
 500   Q   :   -0.014452540    0.213339317   -0.200135355
 501   Q   :    0.018912002   -0.279507684   -0.048805824
 502   Q   :   -0.010991445    0.064278355    0.243381692
 503   Q   :   -0.203666477    0.173563195   -0.098224101
 504   Q   :   -0.066793330   -0.159991533    0.231590197
 505   Q   :    0.269520660   -0.009826926   -0.138954080
 506   Q   :    0.150313839    0.044965501   -0.202003897
 507   Q   :    0.064786547   -0.185666741    0.187444721
 508   Q   :   -0.206083799    0.129834308    0.029370906
 509   Q   :    0.053754433   -0.273316665   -0.081716599
 510   Q   :    0.179866980    0.183132025    0.101077422
 511   Q   :   -0.222462813    0.085868037   -0.016098673
 512   Q   :   -0.139627682   -0.252502908   -0.008971114
 513   Q   :    0.244773020    0.066974357   -0.106706970
 514   Q   :   -0.115337719    0.172845537    0.115207043
 515   Q   :   -0.161624360    0.029154474   -0.211181668
 516   Q   :    0.219280928    0.075129037    0.020843992
 517   Q   :   -0.063500677   -0.115903337    0.186054064
 518   Q   :   -0.114879851   -0.048063975    0.255262722
 519   Q   :    0.279177108    0.099177685   -0.046861237
 520   Q   :   -0.163460933   -0.053091086   -0.208882513
 521   Q   :   -0.117876121    0.053457459   -0.242984325
 522   Q   :   -0.156184155   -0.086762782    0.261642629
 523   Q   :    0.266616099    0.032184144   -0.018955000
 524   Q   :    0.119936814   -0.196346835    0.111823581
 525   Q   :   -0.136918907    0.188778295    0.124191062
 526   Q   :    0.019010016    0.013343785   -0.231517740
 527   Q   :    0.201626362    0.197695046   -0.078038427
 528   Q   :   -0.083395175   -0.020035353    0.324026901
 529   Q   :   -0.129750199   -0.184331371   -0.246178621
 530   Q   :    0.056609634    0.319758877   -0.036561454
 531   Q   :    0.053762014   -0.199181847   -0.178306079
 532   Q   :   -0.126887101   -0.115134504    0.220808284
 533   Q   :   -0.152814491    0.088218340    0.165629412
 534   Q   :    0.030960286    0.075061624   -0.269937641
 535   Q   :    0.116009281   -0.158911541    0.099652827
 536   Q   :    0.244536590   -0.138964724    0.045164238
 537   Q   :   -0.099774448    0.101416849   -0.243752717
 538   Q   :   -0.139038290    0.036404702    0.200078783
 539   Q   :   -0.207653288    0.149271845    0.145520298
 540   Q   :    0.238854804    0.141709012   -0.110427199
 541   Q   :   -0.024267118   -0.295336342   -0.021902493
 542   Q   :   -0.225321775   -0.093559064    0.072968592
 543   Q   :    0.269330991   -0.122080863    0.000347157
 544   Q   :   -0.031401301    0.224947728   -0.077548799
 545   Q   :   -0.018440355   -0.169177859    0.233916089
 546   Q   :   -0.265947282    0.115813601   -0.128482940
 547   Q   :    0.285192749    0.055024227   -0.107820681
 548   Q   :    0.037993525   -0.197163222   -0.089563767
 549   Q   :    0.138786237    0.165784597    0.161825382
 550   Q   :   -0.178176156    0.050834421   -0.077985864
 551   Q   :   -0.036451590    0.197203619    0.216063551
 552   Q   :   -0.212006574   -0.175939283   -0.110570624
 553   Q   :    0.231002067   -0.021827981   -0.106910751
 554   Q   :   -0.240822222   -0.002782761   -0.095738427
 555   Q   :    0.141238495    0.195605090    0.130230257
 556   Q   :    0.105595703   -0.181889056   -0.028199164
 557   Q   :   -0.261579086   -0.213283487    0.017981981
 558   Q   :    0.195832926   -0.027605407    0.212579862
 559   Q   :    0.062792451    0.242641563   -0.238279095
 560   Q   :   -0.017492695    0.252433367    0.067785539
 561   Q   :    0.141509773   -0.217322854    0.127958886
 562   Q   :   -0.123204239   -0.031478720   -0.196923632
 563   Q   :    0.169438239    0.078393248    0.202118138
 564   Q   :   -0.003251320   -0.236629627   -0.136423772
 565   Q   :   -0.165754318    0.158392975   -0.070323293
 566   Q   :    0.116726028    0.261088564    0.059589455
 567   Q   :   -0.221482164   -0.120835526    0.182236064
 568   Q   :    0.098298804   -0.130697249   -0.237499812
 569   Q   :    0.003793790    0.121701663   -0.241421163
 570   Q   :   -0.043110688   -0.269627260    0.036572528
 571   Q   :    0.039336441    0.149146993    0.197703279
 572   Q   :   -0.132536421   -0.019088166    0.252576261
 573   Q   :    0.274709743    0.055493846   -0.058097885
 574   Q   :   -0.146196564   -0.031384020   -0.196996318
 575   Q   :    0.011352344    0.259403475   -0.158874704
 576   Q   :   -0.015521370   -0.010202896    0.283874744
 577   Q   :    0.006785931   -0.245249491   -0.114040001
 578   Q   :    0.118946658    0.231710824    0.074374723
 579   Q   :   -0.240628041   -0.017810670   -0.053609690
 580   Q   :    0.117826992   -0.221668873   -0.018314416
 581   Q   :   -0.186773111    0.074221501   -0.150428812
 582   Q   :    0.110975155   -0.242446737    0.023898123
 583   Q   :    0.082618372    0.155062123    0.132708317
 584   Q   :   -0.263377711   -0.063858793   -0.072805050
 585   Q   :    0.213780821   -0.179182745    0.071554517
 586   Q   :    0.062596705    0.245111724   -0.005609277
 587   Q   :    0.228785578    0.178533976    0.033660618
 588   Q   :   -0.063665474   -0.189966682    0.145020491
 589   Q   :   -0.161914399    0.013704995   -0.187031911
 590   Q   :    0.007077581    0.242355213   -0.183323238
 591   Q   :    0.094034752    0.002972945    0.276825743
 592   Q   :   -0.095440158   -0.244839370   -0.091861231
 593   Q   :   -0.263440730   -0.143557379    0.034479762
 594   Q   :    0.248217035   -0.104411315   -0.056515821
 595   Q   :    0.009730054    0.255749227    0.016474680
 596   Q   :    0.221422153   -0.075341711   -0.208240047
 597   Q   :    0.009804790    0.285082428    0.137554868
 598   Q   :   -0.221699436   -0.201373874    0.069290650
 599   Q   :    0.115352050    0.283610492   -0.067652964
 600   Q   :    0.131612868   -0.189519234    0.226720188
 601   Q   :   -0.252922562   -0.094137876   -0.163307957
 602   Q   :    0.088124390   -0.053663766    0.244864153
 603   Q   :    0.049994661    0.194335179   -0.182003788
 604   Q   :   -0.140333661   -0.131098241   -0.064573715
 605   Q   :   -0.062837244   -0.219142637   -0.178772908
 606   Q   :    0.053204058   -0.051745007    0.290300217
 607   Q   :    0.013653057    0.254886720   -0.114607291
 608   Q   :    0.068893617    0.195596006    0.204562627
 609   Q   :   -0.076532424   -0.302108664    0.082349201
 610   Q   :    0.006162289    0.097609537   -0.290713427
 611   Q   :    0.069144797   -0.215220582   -0.154976643
 612   Q   :   -0.260744442    0.112964861    0.018487760
 613   Q   :    0.187237287    0.095343592    0.145969041
 614   Q   :   -0.160452133    0.170814585   -0.173408161
 615   Q   :    0.251792993   -0.105272492   -0.100872770
 616   Q   :   -0.086252307   -0.067072258    0.283697686
 617   Q   :    0.226170994   -0.087216591    0.116708603
 618   Q   :   -0.222253952   -0.144316684   -0.076029978
 619   Q   :   -0.007687343    0.224834014   -0.035014635
 620   Q   :    0.230193659    0.121335985    0.127626259
 621   Q   :   -0.198768510   -0.155544988    0.146285474
 622   Q   :   -0.037903524    0.033018787   -0.275393072
 623   Q   :    0.086571420   -0.071791168    0.234528250
 624   Q   :   -0.278153745    0.125102321   -0.048875087
 625   Q   :    0.189157618   -0.050883299   -0.195026408
 626   Q   :    0.013101480    0.240212607    0.088234859
 627   Q   :   -0.145438842   -0.069935032   -0.268273996
 628   Q   :    0.139342235   -0.180224157    0.170484637

Difference to translation invariance:
           :   -0.0001255791    0.0002797559    0.0002701070

Difference to rotation invariance:
           :    0.0025040792   -0.0131971999    0.0124880076

Norm of the cartesian gradient     ...    6.4027611936
RMS gradient                       ...    0.1475118314
MAX gradient                       ...    0.3409062392

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

Total SCF gradient time            ...      161.030 sec

One electron gradient       ....      22.535 sec  ( 14.0%)
RI-J Coulomb gradient       ....       8.670 sec  (  5.4%)
COSX gradient               ....      96.816 sec  ( 60.1%)
XC gradient                 ....      13.423 sec  (  8.3%)

Maximum memory used throughout the entire SCFGRAD-calculation: 699.1 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                                         ... final098.orca.gbw
Electron density                                ... final098.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.427184, 21.382549 21.148610)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.29577       1.95702       0.90761
Nuclear contribution   :     16.05028       4.81007       5.03807
                        -----------------------------------------
Total Dipole Moment    :     15.75450       6.76709       5.94568
                        -----------------------------------------
Magnitude (a.u.)       :     18.14798
Magnitude (Debye)      :     46.12849



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001740     0.001385     0.001054 
Rotational constants in MHz :    52.165578    41.512336    31.587746 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     4.431942    -9.941009    14.521821 
x,y,z [Debye]:    11.265102   -25.268037    36.911534 

 

Timings for individual modules:

Sum of individual times         ...      704.673 sec (=  11.745 min)
GTO integral calculation        ...       12.036 sec (=   0.201 min)   1.7 %
SCF iterations                  ...      527.101 sec (=   8.785 min)  74.8 %
SCF Gradient evaluation         ...      165.536 sec (=   2.759 min)  23.5 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 11 minutes 51 seconds 839 msec
