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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final002.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  9.52  11.85  11.89  #1
| 28>   H  10.26  12.22  12.6  #2
| 29>   H  8.49  12.01  12.24  #3
| 30>   C  9.69  10.33  11.81  #4
| 31>   H  9.25  10.01  12.8  #5
| 32>   H  9  9.88  11.02  #6
| 33>   C  11.09  9.7  11.51  #7
| 34>   H  11.05  8.59  11.59  #8
| 35>   H  11.79  10.07  12.26  #9
| 36>   C  11.71  10.01  10.1  #10
| 37>   H  11.66  11.09  10.12  #11
| 38>   H  11.08  9.75  9.21  #12
| 39>   O  13.09  9.47  9.9  #13
| 40>   H  13.49  9.91  9.18  #14
| 41>   O  9.61  12.46  10.64  #15
| 42>   H  9.47  13.39  10.81  #16
| 43>   O  12.97  11.8  13.15  #17
| 44>   H  13.15  11.92  12.23  #18
| 45>   H  13.4  10.97  13.51  #19
| 46>   O  6.93  13.73  13.59  #20
| 47>   H  7.24  13.28  14.34  #21
| 48>   H  6.66  13.03  12.99  #22
| 49>   O  8.86  7.1  9.79  #23
| 50>   H  8.73  6.14  9.91  #24
| 51>   H  9.85  7.29  9.75  #25
| 52>   O  12.86  7.17  14.16  #26
| 53>   H  11.97  7.46  13.82  #27
| 54>   H  13.35  8  14.2  #28
| 55>   O  15.07  8.67  11.24  #29
| 56>   H  15.62  8.02  10.86  #30
| 57>   H  14.31  8.77  10.68  #31
| 58>   O  10.57  9.86  6.64  #32
| 59>   H  10.46  10.64  7.21  #33
| 60>   H  9.67  9.87  6.49  #34
| 61>   O  14.2  5.81  9.65  #35
| 62>   H  14.5  5.74  10.57  #36
| 63>   H  13.75  4.95  9.48  #37
| 64>   O  7.81  4.49  10.03  #38
| 65>   H  8.41  3.74  10.06  #39
| 66>   H  7.01  4.14  10.41  #40
| 67>   O  7.44  8  14.01  #41
| 68>   H  7.66  8.21  14.91  #42
| 69>   H  8.24  7.59  13.59  #43
| 70>   O  10.44  6.29  6.93  #44
| 71>   H  9.53  6.16  6.66  #45
| 72>   H  10.47  6.39  7.89  #46
| 73>   O  5.84  12.38  11.18  #47
| 74>   H  6.04  11.49  11.05  #48
| 75>   H  5  12.4  11.67  #49
| 76>   O  8.66  12.9  15.73  #50
| 77>   H  9.31  12.18  15.49  #51
| 78>   H  9.22  13.64  16.01  #52
| 79>   O  5.78  15.87  14.45  #53
| 80>   H  6.21  15  14.32  #54
| 81>   H  6.28  16.22  15.19  #55
| 82>   O  5.92  9.37  12.15  #56
| 83>   H  6.28  8.85  12.89  #57
| 84>   H  6.52  9.05  11.5  #58
| 85>   O  14.44  5.65  12.44  #59
| 86>   H  15.42  5.46  12.69  #60
| 87>   H  14.18  6.33  13.08  #61
| 88>   O  14.34  9.57  13.66  #62
| 89>   H  14.74  9.08  12.91  #63
| 90>   H  14.95  9.68  14.41  #64
| 91>   O  9.07  15.38  13.19  #65
| 92>   H  8.36  14.78  13.58  #66
| 93>   H  9.94  15.07  13.5  #67
| 94>   O  6.47  8.25  9.76  #68
| 95>   H  7.25  7.74  9.58  #69
| 96>   H  5.7  7.79  9.5  #70
| 97>   O  11.95  14.87  13.12  #71
| 98>   H  12.1  13.94  12.97  #72
| 99>   H  12.52  14.95  13.91  #73
|100>   O  15.9  12.88  13.19  #74
|101>   H  15.19  12.24  13.06  #75
|102>   H  16.74  12.38  13.33  #76
|103>   O  10.43  12.37  7.9  #77
|104>   H  9.88  13.08  7.57  #78
|105>   H  10.34  12.46  8.88  #79
|106>   O  11.05  11.07  15.13  #80
|107>   H  11.65  10.98  14.37  #81
|108>   H  10.81  10.2  15.53  #82
|109>   O  13.75  12.29  8.16  #83
|110>   H  14.43  12.28  7.47  #84
|111>   H  12.91  12.71  7.79  #85
|112>   O  11.43  6.7  9.63  #86
|113>   H  12.36  6.88  9.43  #87
|114>   H  11.39  6.02  10.28  #88
|115>   O  13.58  12.75  10.9  #89
|116>   H  14.34  13.39  10.82  #90
|117>   H  13.46  12.54  9.95  #91
|118>   O  7.3  13.58  9.25  #92
|119>   H  6.67  13.51  9.99  #93
|120>   H  8.21  13.41  9.59  #94
|121>   O  16.1  11.27  9.99  #95
|122>   H  15.27  11.75  10.28  #96
|123>   H  15.77  10.37  10.13  #97
|124>   O  6.42  5.34  7.73  #98
|125>   H  6.35  4.47  7.33  #99
|126>   H  7.03  5.35  8.5  #100
|127>   O  12.82  4.47  15.36  #101
|128>   H  13.14  5.17  14.74  #102
|129>   H  13.47  4.48  16.07  #103
|130>   O  10.06  6.76  13.55  #104
|131>   H  9.9  6.18  14.31  #105
|132>   H  10.22  6.09  12.79  #106
|133>   O  17.03  7.43  9.63  #107
|134>   H  17.55  6.63  9.72  #108
|135>   H  16.62  7.37  8.74  #109
|136>   O  9.68  15.09  10.41  #110
|137>   H  9.39  15.32  11.27  #111
|138>   H  10.58  15.39  10.37  #112
|139>   Q  0.6645  12.39$  6.09$  4.02$
|140>   Q  0.6645  11.6$  6.3$  5.16$
|141>   Q  -1.3290  11.71$  5.95$  4.46$
|142>   Q  0.6645  1.99$  10.98$  16.06$
|143>   Q  0.6645  2.34$  9.54$  15.51$
|144>   Q  -1.3290  1.89$  10.24$  15.59$
|145>   Q  0.6645  19.52$  9.14$  11.8$
|146>   Q  0.6645  19.69$  8.25$  12.97$
|147>   Q  -1.3290  19.72$  8.96$  12.58$
|148>   Q  0.6645  11.91$  17.56$  17.49$
|149>   Q  0.6645  10.46$  17.66$  16.91$
|150>   Q  -1.3290  11.31$  17.88$  17.01$
|151>   Q  0.6645  6.91$  8.96$  4.8$
|152>   Q  0.6645  5.41$  9.1$  5.15$
|153>   Q  -1.3290  6.07$  8.96$  4.65$
|154>   Q  0.6645  9.25$  1.8$  9.14$
|155>   Q  0.6645  10.39$  2.89$  8.78$
|156>   Q  -1.3290  9.77$  2.51$  9.24$
|157>   Q  0.6645  10.28$  14.6$  5.58$
|158>   Q  0.6645  8.82$  14.07$  5.54$
|159>   Q  -1.3290  9.54$  14.37$  5.91$
|160>   Q  0.6645  12.22$  8.4$  6.41$
|161>   Q  0.6645  13.03$  8.45$  5.03$
|162>   Q  -1.3290  12.85$  8.2$  5.86$
|163>   Q  0.6645  3.26$  8.92$  5.6$
|164>   Q  0.6645  3.86$  9.94$  6.64$
|165>   Q  -1.3290  3.8$  9.2$  6.19$
|166>   Q  0.6645  4.68$  7.24$  2.2$
|167>   Q  0.6645  5.27$  7.63$  3.67$
|168>   Q  -1.3290  4.89$  7.12$  3.05$
|169>   Q  0.6645  18.68$  12.33$  8.16$
|170>   Q  0.6645  17.73$  11.79$  9.22$
|171>   Q  -1.3290  18.51$  12.01$  8.92$
|172>   Q  0.6645  8.19$  16.64$  9.8$
|173>   Q  0.6645  6.66$  16.77$  9.81$
|174>   Q  -1.3290  7.44$  17$  9.98$
|175>   Q  0.6645  10.84$  10.62$  20.86$
|176>   Q  0.6645  10.17$  10.63$  19.5$
|177>   Q  -1.3290  10.21$  10.47$  20.33$
|178>   Q  0.6645  4.89$  20.73$  11.44$
|179>   Q  0.6645  5.51$  21.68$  10.37$
|180>   Q  -1.3290  5.49$  21.28$  11.12$
|181>   Q  0.6645  10.27$  18.63$  5.18$
|182>   Q  0.6645  10.73$  17.51$  6.11$
|183>   Q  -1.3290  10.8$  17.98$  5.43$
|184>   Q  0.6645  17.57$  4.44$  12.27$
|185>   Q  0.6645  17.19$  3.96$  13.72$
|186>   Q  -1.3290  17.08$  4.34$  12.95$
|187>   Q  0.6645  18.14$  6.94$  16.3$
|188>   Q  0.6645  16.87$  7.81$  16.62$
|189>   Q  -1.3290  17.57$  7.34$  16.79$
|190>   Q  0.6645  10.23$  7.88$  17.38$
|191>   Q  0.6645  10.72$  7.25$  16.12$
|192>   Q  -1.3290  10.49$  7.88$  16.58$
|193>   Q  0.6645  18.5$  10.43$  16.07$
|194>   Q  0.6645  18.42$  9.14$  16.79$
|195>   Q  -1.3290  18.83$  9.84$  16.52$
|196>   Q  0.6645  14.4$  7.27$  7.11$
|197>   Q  0.6645  15$  6.27$  8.1$
|198>   Q  -1.3290  15$  6.74$  7.37$
|199>   Q  0.6645  14.5$  1.49$  16.17$
|200>   Q  0.6645  14.63$  1.94$  14.62$
|201>   Q  -1.3290  14.92$  1.62$  15.4$
|202>   Q  0.6645  4.88$  11.63$  7.18$
|203>   Q  0.6645  4.09$  12.08$  5.99$
|204>   Q  -1.3290  4.2$  11.71$  6.71$
|205>   Q  0.6645  5.86$  15.88$  6.91$
|206>   Q  0.6645  6.09$  14.67$  7.7$
|207>   Q  -1.3290  5.6$  15.25$  7.38$
|208>   Q  0.6645  18.15$  6.88$  6.66$
|209>   Q  0.6645  16.65$  7.44$  6.54$
|210>   Q  -1.3290  17.51$  7.47$  6.52$
|211>   Q  0.6645  12.77$  16.6$  3.25$
|212>   Q  0.6645  11.29$  16.75$  3.77$
|213>   Q  -1.3290  11.91$  16.45$  3.27$
|214>   Q  0.6645  18.26$  8.05$  4.85$
|215>   Q  0.6645  19.05$  8.52$  3.51$
|216>   Q  -1.3290  18.67$  7.96$  4.07$
|217>   Q  0.6645  11.78$  -0.47$  13.94$
|218>   Q  0.6645  13.19$  -0.17$  14.05$
|219>   Q  -1.3290  12.41$  0.02$  14.17$
|220>   Q  0.6645  18.94$  13.1$  10.39$
|221>   Q  0.6645  19.05$  13$  11.94$
|222>   Q  -1.3290  19.03$  13.39$  11.17$
|223>   Q  0.6645  21.98$  12.07$  13.53$
|224>   Q  0.6645  21.47$  13.59$  13.65$
|225>   Q  -1.3290  21.6$  12.79$  13.9$
|226>   Q  0.6645  9.41$  12.03$  21.38$
|227>   Q  0.6645  9.03$  12.48$  22.84$
|228>   Q  -1.3290  9.1$  12.53$  22$
|229>   Q  0.6645  3.11$  6.04$  19.12$
|230>   Q  0.6645  2.95$  7.24$  18.17$
|231>   Q  -1.3290  3.25$  6.52$  18.43$
|232>   Q  0.6645  17.95$  16.01$  8.57$
|233>   Q  0.6645  18.9$  16.59$  9.57$
|234>   Q  -1.3290  18.64$  16.44$  8.79$
|235>   Q  0.6645  4.63$  11.98$  3.6$
|236>   Q  0.6645  3.72$  13.17$  4.04$
|237>   Q  -1.3290  4.44$  12.75$  3.9$
|238>   Q  0.6645  13.01$  7$  20.41$
|239>   Q  0.6645  11.95$  7.27$  21.53$
|240>   Q  -1.3290  12.24$  7.03$  20.77$
|241>   Q  0.6645  18.36$  8.59$  9.7$
|242>   Q  0.6645  19.09$  10$  9.46$
|243>   Q  -1.3290  19.01$  9.17$  9.68$
|244>   Q  0.6645  1.78$  15.08$  7.17$
|245>   Q  0.6645  3.27$  15.37$  7.29$
|246>   Q  -1.3290  2.48$  15.53$  7.37$
|247>   Q  0.6645  4.6$  19.38$  6.34$
|248>   Q  0.6645  5.2$  18.95$  7.78$
|249>   Q  -1.3290  5.16$  19.36$  7.03$
|250>   Q  0.6645  11.8$  4.02$  4.79$
|251>   Q  0.6645  12.87$  3.14$  4.13$
|252>   Q  -1.3290  12.25$  3.33$  4.7$
|253>   Q  0.6645  15.65$  7.99$  19.49$
|254>   Q  0.6645  14.18$  8.1$  18.68$
|255>   Q  -1.3290  14.81$  7.8$  19.25$
|256>   Q  0.6645  14.29$  3.2$  11.94$
|257>   Q  0.6645  15.73$  2.95$  12.34$
|258>   Q  -1.3290  14.93$  2.72$  12.17$
|259>   Q  0.6645  14.63$  10.17$  3.51$
|260>   Q  0.6645  15.59$  10.91$  4.5$
|261>   Q  -1.3290  15.23$  10.77$  3.75$
|262>   Q  0.6645  3.31$  12.58$  13.26$
|263>   Q  0.6645  3.62$  11.07$  12.85$
|264>   Q  -1.3290  3.8$  11.89$  13.04$
|265>   Q  0.6645  8.92$  6.91$  0.8$
|266>   Q  0.6645  8.71$  6.83$  2.41$
|267>   Q  -1.3290  8.85$  7.21$  1.62$
|268>   Q  0.6645  15.88$  10.2$  16.5$
|269>   Q  0.6645  14.7$  9.2$  16.68$
|270>   Q  -1.3290  15.43$  9.49$  16.34$
|271>   Q  0.6645  3.55$  5.86$  10.5$
|272>   Q  0.6645  4.29$  4.57$  10.79$
|273>   Q  -1.3290  4.09$  5.36$  10.93$
|274>   Q  0.6645  3.03$  12.71$  16.99$
|275>   Q  0.6645  2.32$  11.93$  18.08$
|276>   Q  -1.3290  2.42$  12.21$  17.3$
|277>   Q  0.6645  12.18$  14.77$  1.47$
|278>   Q  0.6645  12.74$  13.65$  2.33$
|279>   Q  -1.3290  12.32$  13.96$  1.66$
|280>   Q  0.6645  18.97$  12.22$  14.19$
|281>   Q  0.6645  19.07$  10.77$  13.54$
|282>   Q  -1.3290  18.78$  11.57$  13.66$
|283>   Q  0.6645  2.81$  11.57$  8.25$
|284>   Q  0.6645  2.65$  10.97$  9.81$
|285>   Q  -1.3290  2.51$  11.5$  9.1$
|286>   Q  0.6645  18.67$  16.48$  12.42$
|287>   Q  0.6645  18.92$  15.38$  11.51$
|288>   Q  -1.3290  18.76$  16.16$  11.66$
|289>   Q  0.6645  12.9$  18.88$  4.9$
|290>   Q  0.6645  12.69$  20.23$  4.3$
|291>   Q  -1.3290  13.16$  19.59$  4.53$
|292>   Q  0.6645  0.77$  6.96$  11.33$
|293>   Q  0.6645  0.69$  6.81$  12.87$
|294>   Q  -1.3290  0.57$  6.59$  12.06$
|295>   Q  0.6645  14.74$  15.59$  5.01$
|296>   Q  0.6645  13.74$  15.34$  6.16$
|297>   Q  -1.3290  14.4$  15.11$  5.63$
|298>   Q  0.6645  3.08$  16.58$  18.02$
|299>   Q  0.6645  4.63$  16.86$  18.09$
|300>   Q  -1.3290  3.91$  16.35$  18.1$
|301>   Q  0.6645  7.83$  11.29$  5.34$
|302>   Q  0.6645  7.44$  10.85$  6.6$
|303>   Q  -1.3290  7.7$  10.7$  5.85$
|304>   Q  0.6645  6.44$  7.25$  19.13$
|305>   Q  0.6645  5.46$  6.53$  18.48$
|306>   Q  -1.3290  6.18$  6.89$  18.5$
|307>   Q  0.6645  0.79$  10.27$  13.67$
|308>   Q  0.6645  -0.53$  9.71$  12.92$
|309>   Q  -1.3290  0.21$  10.18$  13.05$
|310>   Q  0.6645  9.79$  19.84$  13.63$
|311>   Q  0.6645  9.66$  21.26$  13.12$
|312>   Q  -1.3290  10.06$  20.59$  13.35$
|313>   Q  0.6645  14.11$  0.85$  11.23$
|314>   Q  0.6645  12.89$  0.03$  10.81$
|315>   Q  -1.3290  13.7$  0.18$  10.89$
|316>   Q  0.6645  16.32$  14.09$  11.13$
|317>   Q  0.6645  15.74$  14.69$  9.77$
|318>   Q  -1.3290  15.72$  14.4$  10.58$
|319>   Q  0.6645  19.59$  4.89$  6.92$
|320>   Q  0.6645  18.46$  4.5$  5.94$
|321>   Q  -1.3290  18.77$  4.87$  6.62$
|322>   Q  0.6645  4.53$  18.89$  12.34$
|323>   Q  0.6645  3.14$  18.77$  11.8$
|324>   Q  -1.3290  3.75$  19.15$  12.22$
|325>   Q  0.6645  19.22$  4.59$  10.41$
|326>   Q  0.6645  17.85$  4.19$  9.83$
|327>   Q  -1.3290  18.38$  4.68$  10.27$
|328>   Q  0.6645  3.22$  4.63$  7.17$
|329>   Q  0.6645  4.28$  3.59$  6.71$
|330>   Q  -1.3290  3.51$  3.93$  6.76$
|331>   Q  0.6645  14.77$  18.01$  15.12$
|332>   Q  0.6645  15.55$  19.34$  15.46$
|333>   Q  -1.3290  15.21$  18.57$  15.6$
|334>   Q  0.6645  16.81$  3.86$  4.24$
|335>   Q  0.6645  17.95$  3.77$  3.34$
|336>   Q  -1.3290  17.52$  3.53$  3.98$
|337>   Q  0.6645  12.02$  18.03$  13.2$
|338>   Q  0.6645  12.17$  18.04$  14.66$
|339>   Q  -1.3290  12.46$  18.01$  13.9$
|340>   Q  0.6645  8.51$  5.76$  18.43$
|341>   Q  0.6645  9.53$  4.67$  18.73$
|342>   Q  -1.3290  8.91$  5.04$  18.36$
|343>   Q  0.6645  8.64$  4.37$  3.07$
|344>   Q  0.6645  9.74$  5.23$  3.75$
|345>   Q  -1.3290  9.07$  5.07$  3.24$
|346>   Q  0.6645  9.03$  10.15$  17.05$
|347>   Q  0.6645  8.96$  11.61$  17.33$
|348>   Q  -1.3290  9.31$  10.87$  17.38$
|349>   Q  0.6645  8.55$  4.22$  14.8$
|350>   Q  0.6645  7.12$  4.64$  15.15$
|351>   Q  -1.3290  7.73$  4.09$  14.91$
|352>   Q  0.6645  7.56$  18.87$  9.72$
|353>   Q  0.6645  7.04$  20.25$  10.22$
|354>   Q  -1.3290  7.53$  19.72$  9.78$
|355>   Q  0.6645  21.12$  11.56$  9.45$
|356>   Q  0.6645  22.55$  11.67$  8.92$
|357>   Q  -1.3290  21.72$  11.7$  8.88$
|358>   Q  0.6645  11.78$  8.86$  0.62$
|359>   Q  0.6645  10.67$  8.07$  1.21$
|360>   Q  -1.3290  11.47$  8.19$  0.99$
|361>   Q  0.6645  18.31$  13.18$  16.1$
|362>   Q  0.6645  19.08$  14.43$  15.68$
|363>   Q  -1.3290  18.84$  13.65$  15.64$
|364>   Q  0.6645  11.53$  4.12$  11.86$
|365>   Q  0.6645  10.42$  3.79$  11.01$
|366>   Q  -1.3290  10.93$  4.33$  11.35$
|367>   Q  0.6645  15.94$  14.74$  13.73$
|368>   Q  0.6645  16.67$  15.99$  14.29$
|369>   Q  -1.3290  16$  15.47$  14.17$
|370>   Q  0.6645  6.67$  10.2$  8.58$
|371>   Q  0.6645  6.84$  11.86$  8.75$
|372>   Q  -1.3290  6.66$  11.09$  8.4$
|373>   Q  0.6645  14.39$  0.36$  7.53$
|374>   Q  0.6645  13.95$  0.27$  8.94$
|375>   Q  -1.3290  14$  0.63$  8.21$
|376>   Q  0.6645  11.99$  21.98$  7.4$
|377>   Q  0.6645  11.59$  20.52$  7.55$
|378>   Q  -1.3290  11.51$  21.31$  7.24$
|379>   Q  0.6645  6.76$  9.78$  16.49$
|380>   Q  0.6645  7.15$  8.49$  17.18$
|381>   Q  -1.3290  7.27$  9.12$  16.66$
|382>   Q  0.6645  10.44$  -0.08$  10.12$
|383>   Q  0.6645  10.44$  1.17$  11.03$
|384>   Q  -1.3290  10.68$  0.38$  10.81$
|385>   Q  0.6645  14.08$  20.71$  12.4$
|386>   Q  0.6645  13.76$  19.73$  13.61$
|387>   Q  -1.3290  14.12$  20.4$  13.21$
|388>   Q  0.6645  2.1$  16.48$  16.42$
|389>   Q  0.6645  0.95$  16.67$  17.26$
|390>   Q  -1.3290  1.6$  16.94$  16.86$
|391>   Q  0.6645  19.38$  15.15$  5.61$
|392>   Q  0.6645  19.58$  15.69$  7.08$
|393>   Q  -1.3290  19.8$  15.33$  6.32$
|394>   Q  0.6645  7.76$  21.44$  13.8$
|395>   Q  0.6645  7.22$  21.49$  12.47$
|396>   Q  -1.3290  7.72$  21.76$  13.06$
|397>   Q  0.6645  16.8$  7.6$  3.27$
|398>   Q  0.6645  16.12$  8.54$  2.25$
|399>   Q  -1.3290  16.25$  7.82$  2.66$
|400>   Q  0.6645  14.83$  6.74$  1.24$
|401>   Q  0.6645  13.56$  6.06$  0.6$
|402>   Q  -1.3290  14.26$  6.56$  0.6$
|403>   Q  0.6645  17.02$  11.65$  0.45$
|404>   Q  0.6645  16.37$  11.09$  1.78$
|405>   Q  -1.3290  16.82$  11.07$  1.01$
|406>   Q  0.6645  18.38$  13.57$  6.13$
|407>   Q  0.6645  19.23$  12.27$  6.15$
|408>   Q  -1.3290  18.58$  12.79$  6.38$
|409>   Q  0.6645  12.47$  9.74$  3.28$
|410>   Q  0.6645  13$  8.57$  2.44$
|411>   Q  -1.3290  12.95$  9.09$  3.1$
|412>   Q  0.6645  7.06$  13.86$  19.66$
|413>   Q  0.6645  6.79$  12.59$  20$
|414>   Q  -1.3290  7.11$  13.12$  19.46$
|415>   Q  0.6645  9.29$  18.5$  10.8$
|416>   Q  0.6645  10.03$  19.21$  11.96$
|417>   Q  -1.3290  9.94$  18.66$  11.32$
|418>   Q  0.6645  15.68$  15.22$  7.31$
|419>   Q  0.6645  16.22$  16.63$  7.92$
|420>   Q  -1.3290  16.04$  15.77$  7.91$
|421>   Q  0.6645  1.17$  6.58$  8.92$
|422>   Q  0.6645  2.77$  6.52$  8.79$
|423>   Q  -1.3290  1.96$  6.23$  8.89$
|424>   Q  0.6645  9.52$  4.88$  16.51$
|425>   Q  0.6645  10.93$  4.75$  15.88$
|426>   Q  -1.3290  10.15$  5.03$  15.93$
|427>   Q  0.6645  3.91$  3.76$  15.56$
|428>   Q  0.6645  3.81$  3.09$  14.05$
|429>   Q  -1.3290  3.88$  3.71$  14.68$
|430>   Q  0.6645  2.1$  14.56$  11.79$
|431>   Q  0.6645  0.94$  15.11$  12.58$
|432>   Q  -1.3290  1.69$  14.78$  12.47$
|433>   Q  0.6645  4.47$  14.36$  17.09$
|434>   Q  0.6645  5.58$  13.53$  17.9$
|435>   Q  -1.3290  4.99$  13.69$  17.28$
|436>   Q  0.6645  15.84$  15.3$  17.39$
|437>   Q  0.6645  15.62$  14.85$  16$
|438>   Q  -1.3290  15.62$  14.75$  16.81$
|439>   Q  0.6645  12.36$  12.1$  16.3$
|440>   Q  0.6645  13.04$  12.41$  17.73$
|441>   Q  -1.3290  12.99$  12.12$  16.9$
|442>   Q  0.6645  2.94$  8.97$  11.72$
|443>   Q  0.6645  1.74$  9.96$  11.79$
|444>   Q  -1.3290  2.47$  9.62$  11.44$
|445>   Q  0.6645  11.71$  4.91$  1.41$
|446>   Q  0.6645  13.04$  5.16$  2.28$
|447>   Q  -1.3290  12.55$  4.93$  1.59$
|448>   Q  0.6645  14.45$  18.19$  10.52$
|449>   Q  0.6645  14.68$  19.25$  9.52$
|450>   Q  -1.3290  14.28$  18.6$  9.84$
|451>   Q  0.6645  13.21$  3.37$  18.1$
|452>   Q  0.6645  14.73$  3.64$  18.39$
|453>   Q  -1.3290  13.96$  3.75$  18.01$
|454>   Q  0.6645  8.84$  4.99$  21.11$
|455>   Q  0.6645  9.08$  6.46$  20.64$
|456>   Q  -1.3290  8.81$  5.85$  21.19$
|457>   Q  0.6645  12.27$  19.05$  9.55$
|458>   Q  0.6645  10.85$  19.47$  9.87$
|459>   Q  -1.3290  11.5$  19.38$  9.38$
|460>   Q  0.6645  20.74$  7.88$  9.02$
|461>   Q  0.6645  21.4$  7.42$  7.73$
|462>   Q  -1.3290  21.27$  7.4$  8.56$
|463>   Q  0.6645  7.46$  2.71$  16.27$
|464>   Q  0.6645  6.91$  2.52$  17.7$
|465>   Q  -1.3290  7.39$  2.3$  17.02$
|466>   Q  0.6645  13.43$  14.68$  16.26$
|467>   Q  0.6645  13.41$  16.13$  16.41$
|468>   Q  -1.3290  13.1$  15.41$  16.11$
|469>   Q  0.6645  7.42$  21.82$  7.16$
|470>   Q  0.6645  6.77$  20.59$  6.4$
|471>   Q  -1.3290  7.09$  21.37$  6.49$
|472>   Q  0.6645  15.55$  13.12$  5.94$
|473>   Q  0.6645  16.67$  12.12$  6.39$
|474>   Q  -1.3290  15.89$  12.36$  6.09$
|475>   Q  0.6645  20.46$  7.44$  5.09$
|476>   Q  0.6645  21.98$  7.66$  5.34$
|477>   Q  -1.3290  21.14$  7.69$  5.53$
|478>   Q  0.6645  14.88$  4.01$  6.27$
|479>   Q  0.6645  15.2$  5.42$  6.1$
|480>   Q  -1.3290  15.21$  4.64$  5.86$
|481>   Q  0.6645  7.03$  9.41$  20.76$
|482>   Q  0.6645  5.85$  8.6$  20.36$
|483>   Q  -1.3290  6.65$  8.88$  20.29$
|484>   Q  0.6645  10.43$  13.18$  2.25$
|485>   Q  0.6645  10.13$  12.01$  3.11$
|486>   Q  -1.3290  9.93$  12.73$  2.75$
|487>   Q  0.6645  3.52$  15.44$  15.09$
|488>   Q  0.6645  2.28$  14.7$  14.7$
|489>   Q  -1.3290  2.85$  14.95$  15.25$
|490>   Q  0.6645  8.93$  13.67$  19.2$
|491>   Q  0.6645  9.69$  14.8$  19.84$
|492>   Q  -1.3290  9.51$  14.27$  19.24$
|493>   Q  0.6645  18.41$  15.07$  3.57$
|494>   Q  0.6645  17.43$  15.74$  4.45$
|495>   Q  -1.3290  17.97$  15.16$  4.27$
|496>   Q  0.6645  11.92$  11.76$  4.36$
|497>   Q  0.6645  11.19$  10.55$  5.08$
|498>   Q  -1.3290  11.55$  10.99$  4.45$
|499>   Q  0.6645  11.45$  2.97$  6.46$
|500>   Q  0.6645  10.58$  4.16$  6.97$
|501>   Q  -1.3290  11.05$  3.46$  7.02$
|502>   Q  0.6645  12.37$  8.78$  17.2$
|503>   Q  0.6645  12.76$  10.21$  17.49$
|504>   Q  -1.3290  12.85$  9.37$  17.56$
|505>   Q  0.6645  15.33$  17.02$  3.41$
|506>   Q  0.6645  15.24$  15.64$  2.64$
|507>   Q  -1.3290  14.94$  16.33$  3.09$
|508>   Q  0.6645  7.89$  13.21$  3.57$
|509>   Q  0.6645  6.52$  13.41$  4.3$
|510>   Q  -1.3290  7.35$  13.38$  4.22$
|511>   Q  0.6645  6.49$  18.99$  18.65$
|512>   Q  0.6645  6.75$  17.79$  17.6$
|513>   Q  -1.3290  6.29$  18.29$  18.16$
|514>   Q  0.6645  8.49$  15.71$  6.81$
|515>   Q  0.6645  8.4$  17.15$  7.3$
|516>   Q  -1.3290  8.12$  16.45$  6.92$
|517>   Q  0.6645  15.56$  16.16$  11.18$
|518>   Q  0.6645  15.06$  16.78$  12.49$
|519>   Q  -1.3290  15.24$  16.75$  11.69$
|520>   Q  0.6645  12.8$  15.5$  18.57$
|521>   Q  0.6645  12.71$  16.73$  19.45$
|522>   Q  -1.3290  12.89$  16.33$  18.73$
|523>   Q  0.6645  22.48$  14.27$  10.28$
|524>   Q  0.6645  20.97$  13.98$  10.52$
|525>   Q  -1.3290  21.66$  14.45$  10.41$
|526>   Q  0.6645  7.88$  18.43$  13.4$
|527>   Q  0.6645  9.1$  17.45$  13.46$
|528>   Q  -1.3290  8.62$  18.14$  13.71$
|529>   Q  0.6645  5.29$  11.69$  16.43$
|530>   Q  0.6645  4.7$  10.78$  15.32$
|531>   Q  -1.3290  5.19$  10.96$  15.97$
|532>   Q  0.6645  8.11$  9.12$  1.11$
|533>   Q  0.6645  6.75$  9.86$  1.01$
|534>   Q  -1.3290  7.6$  9.77$  0.94$
|535>   Q  0.6645  16.07$  3.25$  8.81$
|536>   Q  0.6645  17.04$  4.05$  7.89$
|537>   Q  -1.3290  16.81$  3.53$  8.55$
|538>   Q  0.6645  20.56$  10.04$  5.98$
|539>   Q  0.6645  21.04$  11.09$  6.89$
|540>   Q  -1.3290  20.81$  10.81$  6.17$
|541>   Q  0.6645  9.64$  8.61$  19.73$
|542>   Q  0.6645  10.74$  7.54$  19.8$
|543>   Q  -1.3290  9.99$  7.89$  19.54$
|544>   Q  0.6645  6.98$  2.01$  12.84$
|545>   Q  0.6645  6.18$  3.31$  13.01$
|546>   Q  -1.3290  6.49$  2.67$  12.61$
|547>   Q  0.6645  4.26$  10.16$  2.4$
|548>   Q  0.6645  5.6$  10.24$  3.17$
|549>   Q  -1.3290  5.01$  10.49$  2.62$
|550>   Q  0.6645  8.45$  21.22$  8.76$
|551>   Q  0.6645  9.72$  21.68$  8.08$
|552>   Q  -1.3290  8.98$  21.8$  8.47$
|553>   Q  0.6645  11.98$  1.78$  13.24$
|554>   Q  0.6645  12.47$  3$  13.83$
|555>   Q  -1.3290  12.09$  2.58$  13.22$
|556>   Q  0.6645  11.56$  14.46$  7.43$
|557>   Q  0.6645  12.63$  15.17$  8.22$
|558>   Q  -1.3290  12.28$  14.93$  7.54$
|559>   Q  0.6645  7.7$  17.62$  15.32$
|560>   Q  0.6645  8.38$  16.38$  15.87$
|561>   Q  -1.3290  7.78$  16.99$  15.87$
|562>   Q  0.6645  4.32$  10.31$  17.64$
|563>   Q  0.6645  4.91$  9.1$  18.08$
|564>   Q  -1.3290  4.43$  9.75$  18.22$
|565>   Q  0.6645  6.07$  1.69$  6.54$
|566>   Q  0.6645  5.79$  2.13$  7.92$
|567>   Q  -1.3290  5.94$  2.27$  7.12$
|568>   Q  0.6645  13.6$  2.59$  8.07$
|569>   Q  0.6645  13.15$  3.96$  7.49$
|570>   Q  -1.3290  13.73$  3.4$  7.85$
|571>   Q  0.6645  18.22$  6.19$  14.03$
|572>   Q  0.6645  19.57$  5.89$  14.49$
|573>   Q  -1.3290  18.95$  6.4$  14.35$
|574>   Q  0.6645  5.3$  17.78$  5.19$
|575>   Q  0.6645  6.7$  17.19$  5.22$
|576>   Q  -1.3290  5.89$  17.2$  5.07$
|577>   Q  0.6645  16.91$  11.7$  17.71$
|578>   Q  0.6645  16.12$  12.7$  16.75$
|579>   Q  -1.3290  16.66$  12.01$  16.97$
|580>   Q  0.6645  13.3$  16.77$  9.37$
|581>   Q  0.6645  13.18$  15.72$  10.47$
|582>   Q  -1.3290  12.92$  16.12$  9.78$
|583>   Q  0.6645  4.92$  16.54$  8.48$
|584>   Q  0.6645  4.23$  17.33$  9.59$
|585>   Q  -1.3290  4.75$  17.23$  8.94$
|586>   Q  0.6645  2.43$  13.43$  9.74$
|587>   Q  0.6645  2.44$  14.97$  9.24$
|588>   Q  -1.3290  2.37$  14.31$  9.8$
|589>   Q  0.6645  4.99$  6.36$  8.23$
|590>   Q  0.6645  4.12$  7.57$  7.65$
|591>   Q  -1.3290  4.43$  7.03$  8.25$
|592>   Q  0.6645  4.3$  2.42$  9.63$
|593>   Q  0.6645  5.39$  2.55$  10.78$
|594>   Q  -1.3290  4.97$  2.74$  10.06$
|595>   Q  0.6645  10.68$  17.61$  8.78$
|596>   Q  0.6645  10.06$  16.32$  8.75$
|597>   Q  -1.3290  10.14$  17.08$  8.5$
|598>   Q  0.6645  6.38$  17.53$  11.64$
|599>   Q  0.6645  5.87$  16.89$  13.05$
|600>   Q  -1.3290  6.05$  17.52$  12.43$
|601>   Q  0.6645  6.66$  4.5$  18.76$
|602>   Q  0.6645  6.02$  3.87$  20.11$
|603>   Q  -1.3290  6.11$  4.06$  19.29$
|604>   Q  0.6645  13.03$  13.47$  19.74$
|605>   Q  0.6645  11.51$  13.54$  19.35$
|606>   Q  -1.3290  12.36$  13.64$  19.24$
|607>   Q  0.6645  2.64$  18.71$  9.38$
|608>   Q  0.6645  1.63$  18.24$  10.35$
|609>   Q  -1.3290  2.37$  18.27$  10.02$
|610>   Q  0.6645  5.03$  5.27$  14.67$
|611>   Q  0.6645  5.82$  6.53$  14.55$
|612>   Q  -1.3290  5.59$  5.83$  14.92$
|613>   Q  0.6645  14.31$  5.17$  4.32$
|614>   Q  0.6645  14.75$  6.38$  3.41$
|615>   Q  -1.3290  14.29$  5.69$  3.63$
|616>   Q  0.6645  7.99$  5.98$  4.79$
|617>   Q  0.6645  7.42$  5.9$  6.23$
|618>   Q  -1.3290  7.98$  6.07$  5.62$
|619>   Q  0.6645  10.86$  15.42$  16.38$
|620>   Q  0.6645  9.81$  15.11$  17.43$
|621>   Q  -1.3290  10.07$  15.26$  16.65$
|622>   Q  0.6645  3.96$  7.42$  15.79$
|623>   Q  0.6645  3.73$  7.76$  14.43$
|624>   Q  -1.3290  3.61$  7.84$  15.24$
|625>   Q  0.6645  14.72$  17.07$  18.37$
|626>   Q  0.6645  15.58$  17.93$  17.39$
|627>   Q  -1.3290  15.4$  17.5$  18.12$
|628>   Q  0.6645  4.23$  6.75$  12.11$
|629>   Q  0.6645  4.6$  8.21$  12.29$
|630>   Q  -1.3290  4.23$  7.49$  12.51$
|631>   Q  0.6645  15.37$  14.05$  19.35$
|632>   Q  0.6645  15.69$  12.92$  20.25$
|633>   Q  -1.3290  15.28$  13.61$  20.04$
|634>   Q  0.6645  14.09$  12.31$  3.92$
|635>   Q  0.6645  13.37$  13.48$  4.68$
|636>   Q  -1.3290  13.49$  12.89$  4.06$
|637> *
|638> 
|639>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      9.520000   11.850000   11.890000
  H     10.260000   12.220000   12.600000
  H      8.490000   12.010000   12.240000
  C      9.690000   10.330000   11.810000
  H      9.250000   10.010000   12.800000
  H      9.000000    9.880000   11.020000
  C     11.090000    9.700000   11.510000
  H     11.050000    8.590000   11.590000
  H     11.790000   10.070000   12.260000
  C     11.710000   10.010000   10.100000
  H     11.660000   11.090000   10.120000
  H     11.080000    9.750000    9.210000
  O     13.090000    9.470000    9.900000
  H     13.490000    9.910000    9.180000
  O      9.610000   12.460000   10.640000
  H      9.470000   13.390000   10.810000
  O     12.970000   11.800000   13.150000
  H     13.150000   11.920000   12.230000
  H     13.400000   10.970000   13.510000
  O      6.930000   13.730000   13.590000
  H      7.240000   13.280000   14.340000
  H      6.660000   13.030000   12.990000
  O      8.860000    7.100000    9.790000
  H      8.730000    6.140000    9.910000
  H      9.850000    7.290000    9.750000
  O     12.860000    7.170000   14.160000
  H     11.970000    7.460000   13.820000
  H     13.350000    8.000000   14.200000
  O     15.070000    8.670000   11.240000
  H     15.620000    8.020000   10.860000
  H     14.310000    8.770000   10.680000
  O     10.570000    9.860000    6.640000
  H     10.460000   10.640000    7.210000
  H      9.670000    9.870000    6.490000
  O     14.200000    5.810000    9.650000
  H     14.500000    5.740000   10.570000
  H     13.750000    4.950000    9.480000
  O      7.810000    4.490000   10.030000
  H      8.410000    3.740000   10.060000
  H      7.010000    4.140000   10.410000
  O      7.440000    8.000000   14.010000
  H      7.660000    8.210000   14.910000
  H      8.240000    7.590000   13.590000
  O     10.440000    6.290000    6.930000
  H      9.530000    6.160000    6.660000
  H     10.470000    6.390000    7.890000
  O      5.840000   12.380000   11.180000
  H      6.040000   11.490000   11.050000
  H      5.000000   12.400000   11.670000
  O      8.660000   12.900000   15.730000
  H      9.310000   12.180000   15.490000
  H      9.220000   13.640000   16.010000
  O      5.780000   15.870000   14.450000
  H      6.210000   15.000000   14.320000
  H      6.280000   16.220000   15.190000
  O      5.920000    9.370000   12.150000
  H      6.280000    8.850000   12.890000
  H      6.520000    9.050000   11.500000
  O     14.440000    5.650000   12.440000
  H     15.420000    5.460000   12.690000
  H     14.180000    6.330000   13.080000
  O     14.340000    9.570000   13.660000
  H     14.740000    9.080000   12.910000
  H     14.950000    9.680000   14.410000
  O      9.070000   15.380000   13.190000
  H      8.360000   14.780000   13.580000
  H      9.940000   15.070000   13.500000
  O      6.470000    8.250000    9.760000
  H      7.250000    7.740000    9.580000
  H      5.700000    7.790000    9.500000
  O     11.950000   14.870000   13.120000
  H     12.100000   13.940000   12.970000
  H     12.520000   14.950000   13.910000
  O     15.900000   12.880000   13.190000
  H     15.190000   12.240000   13.060000
  H     16.740000   12.380000   13.330000
  O     10.430000   12.370000    7.900000
  H      9.880000   13.080000    7.570000
  H     10.340000   12.460000    8.880000
  O     11.050000   11.070000   15.130000
  H     11.650000   10.980000   14.370000
  H     10.810000   10.200000   15.530000
  O     13.750000   12.290000    8.160000
  H     14.430000   12.280000    7.470000
  H     12.910000   12.710000    7.790000
  O     11.430000    6.700000    9.630000
  H     12.360000    6.880000    9.430000
  H     11.390000    6.020000   10.280000
  O     13.580000   12.750000   10.900000
  H     14.340000   13.390000   10.820000
  H     13.460000   12.540000    9.950000
  O      7.300000   13.580000    9.250000
  H      6.670000   13.510000    9.990000
  H      8.210000   13.410000    9.590000
  O     16.100000   11.270000    9.990000
  H     15.270000   11.750000   10.280000
  H     15.770000   10.370000   10.130000
  O      6.420000    5.340000    7.730000
  H      6.350000    4.470000    7.330000
  H      7.030000    5.350000    8.500000
  O     12.820000    4.470000   15.360000
  H     13.140000    5.170000   14.740000
  H     13.470000    4.480000   16.070000
  O     10.060000    6.760000   13.550000
  H      9.900000    6.180000   14.310000
  H     10.220000    6.090000   12.790000
  O     17.030000    7.430000    9.630000
  H     17.550000    6.630000    9.720000
  H     16.620000    7.370000    8.740000
  O      9.680000   15.090000   10.410000
  H      9.390000   15.320000   11.270000
  H     10.580000   15.390000   10.370000
  Q     12.390000    6.090000    4.020000
  Q     11.600000    6.300000    5.160000
  Q     11.710000    5.950000    4.460000
  Q      1.990000   10.980000   16.060000
  Q      2.340000    9.540000   15.510000
  Q      1.890000   10.240000   15.590000
  Q     19.520000    9.140000   11.800000
  Q     19.690000    8.250000   12.970000
  Q     19.720000    8.960000   12.580000
  Q     11.910000   17.560000   17.490000
  Q     10.460000   17.660000   16.910000
  Q     11.310000   17.880000   17.010000
  Q      6.910000    8.960000    4.800000
  Q      5.410000    9.100000    5.150000
  Q      6.070000    8.960000    4.650000
  Q      9.250000    1.800000    9.140000
  Q     10.390000    2.890000    8.780000
  Q      9.770000    2.510000    9.240000
  Q     10.280000   14.600000    5.580000
  Q      8.820000   14.070000    5.540000
  Q      9.540000   14.370000    5.910000
  Q     12.220000    8.400000    6.410000
  Q     13.030000    8.450000    5.030000
  Q     12.850000    8.200000    5.860000
  Q      3.260000    8.920000    5.600000
  Q      3.860000    9.940000    6.640000
  Q      3.800000    9.200000    6.190000
  Q      4.680000    7.240000    2.200000
  Q      5.270000    7.630000    3.670000
  Q      4.890000    7.120000    3.050000
  Q     18.680000   12.330000    8.160000
  Q     17.730000   11.790000    9.220000
  Q     18.510000   12.010000    8.920000
  Q      8.190000   16.640000    9.800000
  Q      6.660000   16.770000    9.810000
  Q      7.440000   17.000000    9.980000
  Q     10.840000   10.620000   20.860000
  Q     10.170000   10.630000   19.500000
  Q     10.210000   10.470000   20.330000
  Q      4.890000   20.730000   11.440000
  Q      5.510000   21.680000   10.370000
  Q      5.490000   21.280000   11.120000
  Q     10.270000   18.630000    5.180000
  Q     10.730000   17.510000    6.110000
  Q     10.800000   17.980000    5.430000
  Q     17.570000    4.440000   12.270000
  Q     17.190000    3.960000   13.720000
  Q     17.080000    4.340000   12.950000
  Q     18.140000    6.940000   16.300000
  Q     16.870000    7.810000   16.620000
  Q     17.570000    7.340000   16.790000
  Q     10.230000    7.880000   17.380000
  Q     10.720000    7.250000   16.120000
  Q     10.490000    7.880000   16.580000
  Q     18.500000   10.430000   16.070000
  Q     18.420000    9.140000   16.790000
  Q     18.830000    9.840000   16.520000
  Q     14.400000    7.270000    7.110000
  Q     15.000000    6.270000    8.100000
  Q     15.000000    6.740000    7.370000
  Q     14.500000    1.490000   16.170000
  Q     14.630000    1.940000   14.620000
  Q     14.920000    1.620000   15.400000
  Q      4.880000   11.630000    7.180000
  Q      4.090000   12.080000    5.990000
  Q      4.200000   11.710000    6.710000
  Q      5.860000   15.880000    6.910000
  Q      6.090000   14.670000    7.700000
  Q      5.600000   15.250000    7.380000
  Q     18.150000    6.880000    6.660000
  Q     16.650000    7.440000    6.540000
  Q     17.510000    7.470000    6.520000
  Q     12.770000   16.600000    3.250000
  Q     11.290000   16.750000    3.770000
  Q     11.910000   16.450000    3.270000
  Q     18.260000    8.050000    4.850000
  Q     19.050000    8.520000    3.510000
  Q     18.670000    7.960000    4.070000
  Q     11.780000   -0.470000   13.940000
  Q     13.190000   -0.170000   14.050000
  Q     12.410000    0.020000   14.170000
  Q     18.940000   13.100000   10.390000
  Q     19.050000   13.000000   11.940000
  Q     19.030000   13.390000   11.170000
  Q     21.980000   12.070000   13.530000
  Q     21.470000   13.590000   13.650000
  Q     21.600000   12.790000   13.900000
  Q      9.410000   12.030000   21.380000
  Q      9.030000   12.480000   22.840000
  Q      9.100000   12.530000   22.000000
  Q      3.110000    6.040000   19.120000
  Q      2.950000    7.240000   18.170000
  Q      3.250000    6.520000   18.430000
  Q     17.950000   16.010000    8.570000
  Q     18.900000   16.590000    9.570000
  Q     18.640000   16.440000    8.790000
  Q      4.630000   11.980000    3.600000
  Q      3.720000   13.170000    4.040000
  Q      4.440000   12.750000    3.900000
  Q     13.010000    7.000000   20.410000
  Q     11.950000    7.270000   21.530000
  Q     12.240000    7.030000   20.770000
  Q     18.360000    8.590000    9.700000
  Q     19.090000   10.000000    9.460000
  Q     19.010000    9.170000    9.680000
  Q      1.780000   15.080000    7.170000
  Q      3.270000   15.370000    7.290000
  Q      2.480000   15.530000    7.370000
  Q      4.600000   19.380000    6.340000
  Q      5.200000   18.950000    7.780000
  Q      5.160000   19.360000    7.030000
  Q     11.800000    4.020000    4.790000
  Q     12.870000    3.140000    4.130000
  Q     12.250000    3.330000    4.700000
  Q     15.650000    7.990000   19.490000
  Q     14.180000    8.100000   18.680000
  Q     14.810000    7.800000   19.250000
  Q     14.290000    3.200000   11.940000
  Q     15.730000    2.950000   12.340000
  Q     14.930000    2.720000   12.170000
  Q     14.630000   10.170000    3.510000
  Q     15.590000   10.910000    4.500000
  Q     15.230000   10.770000    3.750000
  Q      3.310000   12.580000   13.260000
  Q      3.620000   11.070000   12.850000
  Q      3.800000   11.890000   13.040000
  Q      8.920000    6.910000    0.800000
  Q      8.710000    6.830000    2.410000
  Q      8.850000    7.210000    1.620000
  Q     15.880000   10.200000   16.500000
  Q     14.700000    9.200000   16.680000
  Q     15.430000    9.490000   16.340000
  Q      3.550000    5.860000   10.500000
  Q      4.290000    4.570000   10.790000
  Q      4.090000    5.360000   10.930000
  Q      3.030000   12.710000   16.990000
  Q      2.320000   11.930000   18.080000
  Q      2.420000   12.210000   17.300000
  Q     12.180000   14.770000    1.470000
  Q     12.740000   13.650000    2.330000
  Q     12.320000   13.960000    1.660000
  Q     18.970000   12.220000   14.190000
  Q     19.070000   10.770000   13.540000
  Q     18.780000   11.570000   13.660000
  Q      2.810000   11.570000    8.250000
  Q      2.650000   10.970000    9.810000
  Q      2.510000   11.500000    9.100000
  Q     18.670000   16.480000   12.420000
  Q     18.920000   15.380000   11.510000
  Q     18.760000   16.160000   11.660000
  Q     12.900000   18.880000    4.900000
  Q     12.690000   20.230000    4.300000
  Q     13.160000   19.590000    4.530000
  Q      0.770000    6.960000   11.330000
  Q      0.690000    6.810000   12.870000
  Q      0.570000    6.590000   12.060000
  Q     14.740000   15.590000    5.010000
  Q     13.740000   15.340000    6.160000
  Q     14.400000   15.110000    5.630000
  Q      3.080000   16.580000   18.020000
  Q      4.630000   16.860000   18.090000
  Q      3.910000   16.350000   18.100000
  Q      7.830000   11.290000    5.340000
  Q      7.440000   10.850000    6.600000
  Q      7.700000   10.700000    5.850000
  Q      6.440000    7.250000   19.130000
  Q      5.460000    6.530000   18.480000
  Q      6.180000    6.890000   18.500000
  Q      0.790000   10.270000   13.670000
  Q     -0.530000    9.710000   12.920000
  Q      0.210000   10.180000   13.050000
  Q      9.790000   19.840000   13.630000
  Q      9.660000   21.260000   13.120000
  Q     10.060000   20.590000   13.350000
  Q     14.110000    0.850000   11.230000
  Q     12.890000    0.030000   10.810000
  Q     13.700000    0.180000   10.890000
  Q     16.320000   14.090000   11.130000
  Q     15.740000   14.690000    9.770000
  Q     15.720000   14.400000   10.580000
  Q     19.590000    4.890000    6.920000
  Q     18.460000    4.500000    5.940000
  Q     18.770000    4.870000    6.620000
  Q      4.530000   18.890000   12.340000
  Q      3.140000   18.770000   11.800000
  Q      3.750000   19.150000   12.220000
  Q     19.220000    4.590000   10.410000
  Q     17.850000    4.190000    9.830000
  Q     18.380000    4.680000   10.270000
  Q      3.220000    4.630000    7.170000
  Q      4.280000    3.590000    6.710000
  Q      3.510000    3.930000    6.760000
  Q     14.770000   18.010000   15.120000
  Q     15.550000   19.340000   15.460000
  Q     15.210000   18.570000   15.600000
  Q     16.810000    3.860000    4.240000
  Q     17.950000    3.770000    3.340000
  Q     17.520000    3.530000    3.980000
  Q     12.020000   18.030000   13.200000
  Q     12.170000   18.040000   14.660000
  Q     12.460000   18.010000   13.900000
  Q      8.510000    5.760000   18.430000
  Q      9.530000    4.670000   18.730000
  Q      8.910000    5.040000   18.360000
  Q      8.640000    4.370000    3.070000
  Q      9.740000    5.230000    3.750000
  Q      9.070000    5.070000    3.240000
  Q      9.030000   10.150000   17.050000
  Q      8.960000   11.610000   17.330000
  Q      9.310000   10.870000   17.380000
  Q      8.550000    4.220000   14.800000
  Q      7.120000    4.640000   15.150000
  Q      7.730000    4.090000   14.910000
  Q      7.560000   18.870000    9.720000
  Q      7.040000   20.250000   10.220000
  Q      7.530000   19.720000    9.780000
  Q     21.120000   11.560000    9.450000
  Q     22.550000   11.670000    8.920000
  Q     21.720000   11.700000    8.880000
  Q     11.780000    8.860000    0.620000
  Q     10.670000    8.070000    1.210000
  Q     11.470000    8.190000    0.990000
  Q     18.310000   13.180000   16.100000
  Q     19.080000   14.430000   15.680000
  Q     18.840000   13.650000   15.640000
  Q     11.530000    4.120000   11.860000
  Q     10.420000    3.790000   11.010000
  Q     10.930000    4.330000   11.350000
  Q     15.940000   14.740000   13.730000
  Q     16.670000   15.990000   14.290000
  Q     16.000000   15.470000   14.170000
  Q      6.670000   10.200000    8.580000
  Q      6.840000   11.860000    8.750000
  Q      6.660000   11.090000    8.400000
  Q     14.390000    0.360000    7.530000
  Q     13.950000    0.270000    8.940000
  Q     14.000000    0.630000    8.210000
  Q     11.990000   21.980000    7.400000
  Q     11.590000   20.520000    7.550000
  Q     11.510000   21.310000    7.240000
  Q      6.760000    9.780000   16.490000
  Q      7.150000    8.490000   17.180000
  Q      7.270000    9.120000   16.660000
  Q     10.440000   -0.080000   10.120000
  Q     10.440000    1.170000   11.030000
  Q     10.680000    0.380000   10.810000
  Q     14.080000   20.710000   12.400000
  Q     13.760000   19.730000   13.610000
  Q     14.120000   20.400000   13.210000
  Q      2.100000   16.480000   16.420000
  Q      0.950000   16.670000   17.260000
  Q      1.600000   16.940000   16.860000
  Q     19.380000   15.150000    5.610000
  Q     19.580000   15.690000    7.080000
  Q     19.800000   15.330000    6.320000
  Q      7.760000   21.440000   13.800000
  Q      7.220000   21.490000   12.470000
  Q      7.720000   21.760000   13.060000
  Q     16.800000    7.600000    3.270000
  Q     16.120000    8.540000    2.250000
  Q     16.250000    7.820000    2.660000
  Q     14.830000    6.740000    1.240000
  Q     13.560000    6.060000    0.600000
  Q     14.260000    6.560000    0.600000
  Q     17.020000   11.650000    0.450000
  Q     16.370000   11.090000    1.780000
  Q     16.820000   11.070000    1.010000
  Q     18.380000   13.570000    6.130000
  Q     19.230000   12.270000    6.150000
  Q     18.580000   12.790000    6.380000
  Q     12.470000    9.740000    3.280000
  Q     13.000000    8.570000    2.440000
  Q     12.950000    9.090000    3.100000
  Q      7.060000   13.860000   19.660000
  Q      6.790000   12.590000   20.000000
  Q      7.110000   13.120000   19.460000
  Q      9.290000   18.500000   10.800000
  Q     10.030000   19.210000   11.960000
  Q      9.940000   18.660000   11.320000
  Q     15.680000   15.220000    7.310000
  Q     16.220000   16.630000    7.920000
  Q     16.040000   15.770000    7.910000
  Q      1.170000    6.580000    8.920000
  Q      2.770000    6.520000    8.790000
  Q      1.960000    6.230000    8.890000
  Q      9.520000    4.880000   16.510000
  Q     10.930000    4.750000   15.880000
  Q     10.150000    5.030000   15.930000
  Q      3.910000    3.760000   15.560000
  Q      3.810000    3.090000   14.050000
  Q      3.880000    3.710000   14.680000
  Q      2.100000   14.560000   11.790000
  Q      0.940000   15.110000   12.580000
  Q      1.690000   14.780000   12.470000
  Q      4.470000   14.360000   17.090000
  Q      5.580000   13.530000   17.900000
  Q      4.990000   13.690000   17.280000
  Q     15.840000   15.300000   17.390000
  Q     15.620000   14.850000   16.000000
  Q     15.620000   14.750000   16.810000
  Q     12.360000   12.100000   16.300000
  Q     13.040000   12.410000   17.730000
  Q     12.990000   12.120000   16.900000
  Q      2.940000    8.970000   11.720000
  Q      1.740000    9.960000   11.790000
  Q      2.470000    9.620000   11.440000
  Q     11.710000    4.910000    1.410000
  Q     13.040000    5.160000    2.280000
  Q     12.550000    4.930000    1.590000
  Q     14.450000   18.190000   10.520000
  Q     14.680000   19.250000    9.520000
  Q     14.280000   18.600000    9.840000
  Q     13.210000    3.370000   18.100000
  Q     14.730000    3.640000   18.390000
  Q     13.960000    3.750000   18.010000
  Q      8.840000    4.990000   21.110000
  Q      9.080000    6.460000   20.640000
  Q      8.810000    5.850000   21.190000
  Q     12.270000   19.050000    9.550000
  Q     10.850000   19.470000    9.870000
  Q     11.500000   19.380000    9.380000
  Q     20.740000    7.880000    9.020000
  Q     21.400000    7.420000    7.730000
  Q     21.270000    7.400000    8.560000
  Q      7.460000    2.710000   16.270000
  Q      6.910000    2.520000   17.700000
  Q      7.390000    2.300000   17.020000
  Q     13.430000   14.680000   16.260000
  Q     13.410000   16.130000   16.410000
  Q     13.100000   15.410000   16.110000
  Q      7.420000   21.820000    7.160000
  Q      6.770000   20.590000    6.400000
  Q      7.090000   21.370000    6.490000
  Q     15.550000   13.120000    5.940000
  Q     16.670000   12.120000    6.390000
  Q     15.890000   12.360000    6.090000
  Q     20.460000    7.440000    5.090000
  Q     21.980000    7.660000    5.340000
  Q     21.140000    7.690000    5.530000
  Q     14.880000    4.010000    6.270000
  Q     15.200000    5.420000    6.100000
  Q     15.210000    4.640000    5.860000
  Q      7.030000    9.410000   20.760000
  Q      5.850000    8.600000   20.360000
  Q      6.650000    8.880000   20.290000
  Q     10.430000   13.180000    2.250000
  Q     10.130000   12.010000    3.110000
  Q      9.930000   12.730000    2.750000
  Q      3.520000   15.440000   15.090000
  Q      2.280000   14.700000   14.700000
  Q      2.850000   14.950000   15.250000
  Q      8.930000   13.670000   19.200000
  Q      9.690000   14.800000   19.840000
  Q      9.510000   14.270000   19.240000
  Q     18.410000   15.070000    3.570000
  Q     17.430000   15.740000    4.450000
  Q     17.970000   15.160000    4.270000
  Q     11.920000   11.760000    4.360000
  Q     11.190000   10.550000    5.080000
  Q     11.550000   10.990000    4.450000
  Q     11.450000    2.970000    6.460000
  Q     10.580000    4.160000    6.970000
  Q     11.050000    3.460000    7.020000
  Q     12.370000    8.780000   17.200000
  Q     12.760000   10.210000   17.490000
  Q     12.850000    9.370000   17.560000
  Q     15.330000   17.020000    3.410000
  Q     15.240000   15.640000    2.640000
  Q     14.940000   16.330000    3.090000
  Q      7.890000   13.210000    3.570000
  Q      6.520000   13.410000    4.300000
  Q      7.350000   13.380000    4.220000
  Q      6.490000   18.990000   18.650000
  Q      6.750000   17.790000   17.600000
  Q      6.290000   18.290000   18.160000
  Q      8.490000   15.710000    6.810000
  Q      8.400000   17.150000    7.300000
  Q      8.120000   16.450000    6.920000
  Q     15.560000   16.160000   11.180000
  Q     15.060000   16.780000   12.490000
  Q     15.240000   16.750000   11.690000
  Q     12.800000   15.500000   18.570000
  Q     12.710000   16.730000   19.450000
  Q     12.890000   16.330000   18.730000
  Q     22.480000   14.270000   10.280000
  Q     20.970000   13.980000   10.520000
  Q     21.660000   14.450000   10.410000
  Q      7.880000   18.430000   13.400000
  Q      9.100000   17.450000   13.460000
  Q      8.620000   18.140000   13.710000
  Q      5.290000   11.690000   16.430000
  Q      4.700000   10.780000   15.320000
  Q      5.190000   10.960000   15.970000
  Q      8.110000    9.120000    1.110000
  Q      6.750000    9.860000    1.010000
  Q      7.600000    9.770000    0.940000
  Q     16.070000    3.250000    8.810000
  Q     17.040000    4.050000    7.890000
  Q     16.810000    3.530000    8.550000
  Q     20.560000   10.040000    5.980000
  Q     21.040000   11.090000    6.890000
  Q     20.810000   10.810000    6.170000
  Q      9.640000    8.610000   19.730000
  Q     10.740000    7.540000   19.800000
  Q      9.990000    7.890000   19.540000
  Q      6.980000    2.010000   12.840000
  Q      6.180000    3.310000   13.010000
  Q      6.490000    2.670000   12.610000
  Q      4.260000   10.160000    2.400000
  Q      5.600000   10.240000    3.170000
  Q      5.010000   10.490000    2.620000
  Q      8.450000   21.220000    8.760000
  Q      9.720000   21.680000    8.080000
  Q      8.980000   21.800000    8.470000
  Q     11.980000    1.780000   13.240000
  Q     12.470000    3.000000   13.830000
  Q     12.090000    2.580000   13.220000
  Q     11.560000   14.460000    7.430000
  Q     12.630000   15.170000    8.220000
  Q     12.280000   14.930000    7.540000
  Q      7.700000   17.620000   15.320000
  Q      8.380000   16.380000   15.870000
  Q      7.780000   16.990000   15.870000
  Q      4.320000   10.310000   17.640000
  Q      4.910000    9.100000   18.080000
  Q      4.430000    9.750000   18.220000
  Q      6.070000    1.690000    6.540000
  Q      5.790000    2.130000    7.920000
  Q      5.940000    2.270000    7.120000
  Q     13.600000    2.590000    8.070000
  Q     13.150000    3.960000    7.490000
  Q     13.730000    3.400000    7.850000
  Q     18.220000    6.190000   14.030000
  Q     19.570000    5.890000   14.490000
  Q     18.950000    6.400000   14.350000
  Q      5.300000   17.780000    5.190000
  Q      6.700000   17.190000    5.220000
  Q      5.890000   17.200000    5.070000
  Q     16.910000   11.700000   17.710000
  Q     16.120000   12.700000   16.750000
  Q     16.660000   12.010000   16.970000
  Q     13.300000   16.770000    9.370000
  Q     13.180000   15.720000   10.470000
  Q     12.920000   16.120000    9.780000
  Q      4.920000   16.540000    8.480000
  Q      4.230000   17.330000    9.590000
  Q      4.750000   17.230000    8.940000
  Q      2.430000   13.430000    9.740000
  Q      2.440000   14.970000    9.240000
  Q      2.370000   14.310000    9.800000
  Q      4.990000    6.360000    8.230000
  Q      4.120000    7.570000    7.650000
  Q      4.430000    7.030000    8.250000
  Q      4.300000    2.420000    9.630000
  Q      5.390000    2.550000   10.780000
  Q      4.970000    2.740000   10.060000
  Q     10.680000   17.610000    8.780000
  Q     10.060000   16.320000    8.750000
  Q     10.140000   17.080000    8.500000
  Q      6.380000   17.530000   11.640000
  Q      5.870000   16.890000   13.050000
  Q      6.050000   17.520000   12.430000
  Q      6.660000    4.500000   18.760000
  Q      6.020000    3.870000   20.110000
  Q      6.110000    4.060000   19.290000
  Q     13.030000   13.470000   19.740000
  Q     11.510000   13.540000   19.350000
  Q     12.360000   13.640000   19.240000
  Q      2.640000   18.710000    9.380000
  Q      1.630000   18.240000   10.350000
  Q      2.370000   18.270000   10.020000
  Q      5.030000    5.270000   14.670000
  Q      5.820000    6.530000   14.550000
  Q      5.590000    5.830000   14.920000
  Q     14.310000    5.170000    4.320000
  Q     14.750000    6.380000    3.410000
  Q     14.290000    5.690000    3.630000
  Q      7.990000    5.980000    4.790000
  Q      7.420000    5.900000    6.230000
  Q      7.980000    6.070000    5.620000
  Q     10.860000   15.420000   16.380000
  Q      9.810000   15.110000   17.430000
  Q     10.070000   15.260000   16.650000
  Q      3.960000    7.420000   15.790000
  Q      3.730000    7.760000   14.430000
  Q      3.610000    7.840000   15.240000
  Q     14.720000   17.070000   18.370000
  Q     15.580000   17.930000   17.390000
  Q     15.400000   17.500000   18.120000
  Q      4.230000    6.750000   12.110000
  Q      4.600000    8.210000   12.290000
  Q      4.230000    7.490000   12.510000
  Q     15.370000   14.050000   19.350000
  Q     15.690000   12.920000   20.250000
  Q     15.280000   13.610000   20.040000
  Q     14.090000   12.310000    3.920000
  Q     13.370000   13.480000    4.680000
  Q     13.490000   12.890000    4.060000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   17.990193   22.393255   22.468844
   1 H     1.0000    0     1.008   19.388590   23.092453   23.810549
   2 H     1.0000    0     1.008   16.043775   22.695611   23.130248
   3 C     6.0000    0    12.011   18.311446   19.520871   22.317666
   4 H     1.0000    0     1.008   17.479967   18.916159   24.188495
   5 H     1.0000    0     1.008   17.007535   18.670494   20.824782
   6 C     6.0000    0    12.011   20.957063   18.330343   21.750748
   7 H     1.0000    0     1.008   20.881474   16.232747   21.901926
   8 H     1.0000    0     1.008   22.279871   19.029542   23.168042
   9 C     6.0000    0    12.011   22.128693   18.916159   19.086234
  10 H     1.0000    0     1.008   22.034207   20.957063   19.124028
  11 H     1.0000    0     1.008   20.938166   18.424830   17.404378
  12 O     8.0000    0    15.999   24.736515   17.895706   18.708289
  13 H     1.0000    0     1.008   25.492406   18.727186   17.347686
  14 O     8.0000    0    15.999   18.160268   23.545988   20.106686
  15 H     1.0000    0     1.008   17.895706   25.303433   20.427940
  16 O     8.0000    0    15.999   24.509748   22.298768   24.849899
  17 H     1.0000    0     1.008   24.849899   22.525536   23.111351
  18 H     1.0000    0     1.008   25.322330   20.730296   25.530200
  19 O     8.0000    0    15.999   13.095802   25.945940   25.681378
  20 H     1.0000    0     1.008   13.681617   25.095563   27.098673
  21 H     1.0000    0     1.008   12.585576   24.623132   24.547542
  22 O     8.0000    0    15.999   16.742974   13.417056   18.500419
  23 H     1.0000    0     1.008   16.497309   11.602918   18.727186
  24 H     1.0000    0     1.008   18.613802   13.776104   18.424830
  25 O     8.0000    0    15.999   24.301878   13.549336   26.758522
  26 H     1.0000    0     1.008   22.620022   14.097357   26.116015
  27 H     1.0000    0     1.008   25.227844   15.117809   26.834111
  28 O     8.0000    0    15.999   28.478173   16.383926   21.240522
  29 H     1.0000    0     1.008   29.517522   15.155604   20.522426
  30 H     1.0000    0     1.008   27.041981   16.572898   20.182275
  31 O     8.0000    0    15.999   19.974405   18.632700   12.547782
  32 H     1.0000    0     1.008   19.766535   20.106686   13.624925
  33 H     1.0000    0     1.008   18.273652   18.651597   12.264323
  34 O     8.0000    0    15.999   26.834111   10.979309   18.235857
  35 H     1.0000    0     1.008   27.401029   10.847028   19.974405
  36 H     1.0000    0     1.008   25.983734    9.354144   17.914604
  37 O     8.0000    0    15.999   14.758761    8.484870   18.953953
  38 H     1.0000    0     1.008   15.892597    7.067576   19.010645
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  40 O     8.0000    0    15.999   14.059562   15.117809   26.475063
  41 H     1.0000    0     1.008   14.475302   15.514652   28.175817
  42 H     1.0000    0     1.008   15.571343   14.343021   25.681378
  43 O     8.0000    0    15.999   19.728741   11.886377   13.095802
  44 H     1.0000    0     1.008   18.009090   11.640713   12.585576
  45 H     1.0000    0     1.008   19.785433   12.075350   14.909939
  46 O     8.0000    0    15.999   11.036001   23.394810   21.127138
  47 H     1.0000    0     1.008   11.413946   21.712953   20.881474
  48 H     1.0000    0     1.008    9.448631   23.432604   22.053104
  49 O     8.0000    0    15.999   16.365028   24.377467   29.725392
  50 H     1.0000    0     1.008   17.593350   23.016864   29.271858
  51 H     1.0000    0     1.008   17.423275   25.775864   30.254515
  52 O     8.0000    0    15.999   10.922617   29.989954   27.306543
  53 H     1.0000    0     1.008   11.735199   28.345892   27.060878
  54 H     1.0000    0     1.008   11.867480   30.651358   28.704940
  55 O     8.0000    0    15.999   11.187179   17.706734   22.960173
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  57 H     1.0000    0     1.008   12.321014   17.102022   21.731851
  58 O     8.0000    0    15.999   27.287645   10.676953   23.508193
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  60 H     1.0000    0     1.008   26.796317   11.961966   24.717618
  61 O     8.0000    0    15.999   27.098673   18.084679   25.813659
  62 H     1.0000    0     1.008   27.854563   17.158713   24.396364
  63 H     1.0000    0     1.008   28.251406   18.292549   27.230954
  64 O     8.0000    0    15.999   17.139816   29.063988   24.925488
  65 H     1.0000    0     1.008   15.798110   27.930152   25.662481
  66 H     1.0000    0     1.008   18.783878   28.478173   25.511303
  67 O     8.0000    0    15.999   12.226528   15.590241   18.443727
  68 H     1.0000    0     1.008   13.700514   14.626480   18.103576
  69 H     1.0000    0     1.008   10.771439   14.720967   17.952398
  70 O     8.0000    0    15.999   22.582227   28.100228   24.793207
  71 H     1.0000    0     1.008   22.865686   26.342782   24.509748
  72 H     1.0000    0     1.008   23.659371   28.251406   26.286091
  73 O     8.0000    0    15.999   30.046646   24.339673   24.925488
  74 H     1.0000    0     1.008   28.704940   23.130248   24.679823
  75 H     1.0000    0     1.008   31.634015   23.394810   25.190049
  76 O     8.0000    0    15.999   19.709844   23.375912   14.928836
  77 H     1.0000    0     1.008   18.670494   24.717618   14.305227
  78 H     1.0000    0     1.008   19.539768   23.545988   16.780768
  79 O     8.0000    0    15.999   20.881474   20.919268   28.591556
  80 H     1.0000    0     1.008   22.015309   20.749193   27.155365
  81 H     1.0000    0     1.008   20.427940   19.275207   29.347447
  82 O     8.0000    0    15.999   25.983734   23.224734   15.420165
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  84 H     1.0000    0     1.008   24.396364   24.018419   14.720967
  85 O     8.0000    0    15.999   21.599570   12.661165   18.198063
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  87 H     1.0000    0     1.008   21.523981   11.376151   19.426385
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  90 H     1.0000    0     1.008   25.435714   23.697166   18.802775
  91 O     8.0000    0    15.999   13.795001   25.662481   17.479967
  92 H     1.0000    0     1.008   12.604473   25.530200   18.878364
  93 H     1.0000    0     1.008   15.514652   25.341227   18.122474
  94 O     8.0000    0    15.999   30.424591   21.297214   18.878364
  95 H     1.0000    0     1.008   28.856118   22.204282   19.426385
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  97 O     8.0000    0    15.999   12.132042   10.091138   14.607583
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 269 Q     0.6645    0     0.000   25.964837   28.988399   11.640713
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 353 Q     0.6645    0     0.000   13.511542   16.043775   32.465495
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 365 Q     0.6645    0     0.000   37.000838   29.649803   13.379261
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 476 Q     0.6645    0     0.000   24.112905   19.294104   33.051310
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 488 Q     0.6645    0     0.000   15.873700   32.408803   13.795001
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 491 Q     0.6645    0     0.000   28.459276   31.709605   23.602679
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 494 Q     0.6645    0     0.000   24.018419   31.615118   36.755173
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 496 Q     0.6645    0     0.000   42.481043   26.966392   19.426385
 497 Q     0.6645    0     0.000   39.627557   26.418371   19.879919
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 500 Q     0.6645    0     0.000   17.196508   32.975721   25.435714
 501 Q    -1.3290    0     0.000   16.289439   34.279632   25.908145
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 503 Q     0.6645    0     0.000    8.881713   20.371248   28.950604
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 505 Q     0.6645    0     0.000   15.325679   17.234302    2.097596
 506 Q     0.6645    0     0.000   12.755651   18.632700    1.908623
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 508 Q     0.6645    0     0.000   30.367899    6.141610   16.648487
 509 Q     0.6645    0     0.000   32.200933    7.653391   14.909939
 510 Q    -1.3290    0     0.000   31.766296    6.670733   16.157158
 511 Q     0.6645    0     0.000   38.852769   18.972850   11.300562
 512 Q     0.6645    0     0.000   39.759838   20.957063   13.020213
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 514 Q     0.6645    0     0.000   18.216960   16.270542   37.284297
 515 Q     0.6645    0     0.000   20.295659   14.248535   37.416577
 516 Q    -1.3290    0     0.000   18.878364   14.909939   36.925249
 517 Q     0.6645    0     0.000   13.190288    3.798350   24.264084
 518 Q     0.6645    0     0.000   11.678508    6.254994   24.585337
 519 Q    -1.3290    0     0.000   12.264323    5.045569   23.829447
 520 Q     0.6645    0     0.000    8.050233   19.199618    4.535343
 521 Q     0.6645    0     0.000   10.582466   19.350796    5.990432
 522 Q    -1.3290    0     0.000    9.467528   19.823227    4.951082
 523 Q     0.6645    0     0.000   15.968186   40.099989   16.554001
 524 Q     0.6645    0     0.000   18.368138   40.969263   15.268987
 525 Q    -1.3290    0     0.000   16.969741   41.196030   16.005980
 526 Q     0.6645    0     0.000   22.638919    3.363713   25.019974
 527 Q     0.6645    0     0.000   23.564885    5.669178   26.134912
 528 Q    -1.3290    0     0.000   22.846789    4.875493   24.982179
 529 Q     0.6645    0     0.000   21.845234   27.325440   14.040665
 530 Q     0.6645    0     0.000   23.867241   28.667145   15.533549
 531 Q    -1.3290    0     0.000   23.205837   28.213611   14.248535
 532 Q     0.6645    0     0.000   14.550891   33.296974   28.950604
 533 Q     0.6645    0     0.000   15.835905   30.953714   29.989954
 534 Q    -1.3290    0     0.000   14.702069   32.106447   29.989954
 535 Q     0.6645    0     0.000    8.163617   19.483076   33.334769
 536 Q     0.6645    0     0.000    9.278555   17.196508   34.166249
 537 Q    -1.3290    0     0.000    8.371487   18.424830   34.430810
 538 Q     0.6645    0     0.000   11.470638    3.193637   12.358809
 539 Q     0.6645    0     0.000   10.941514    4.025117   14.966631
 540 Q    -1.3290    0     0.000   11.224973    4.289678   13.454850
 541 Q     0.6645    0     0.000   25.700275    4.894391   15.250090
 542 Q     0.6645    0     0.000   24.849899    7.483315   14.154049
 543 Q    -1.3290    0     0.000   25.945940    6.425069   14.834350
 544 Q     0.6645    0     0.000   34.430810   11.697405   26.512858
 545 Q     0.6645    0     0.000   36.981940   11.130487   27.382132
 546 Q    -1.3290    0     0.000   35.810310   12.094247   27.117570
 547 Q     0.6645    0     0.000   10.015549   33.599331    9.807679
 548 Q     0.6645    0     0.000   12.661165   32.484392    9.864370
 549 Q    -1.3290    0     0.000   11.130487   32.503290    9.580911
 550 Q     0.6645    0     0.000   31.955269   22.109796   33.467050
 551 Q     0.6645    0     0.000   30.462385   23.999522   31.652913
 552 Q    -1.3290    0     0.000   31.482837   22.695611   32.068652
 553 Q     0.6645    0     0.000   25.133358   31.690707   17.706734
 554 Q     0.6645    0     0.000   24.906590   29.706495   19.785433
 555 Q    -1.3290    0     0.000   24.415262   30.462385   18.481522
 556 Q     0.6645    0     0.000    9.297453   31.256070   16.024878
 557 Q     0.6645    0     0.000    7.993542   32.748954   18.122474
 558 Q    -1.3290    0     0.000    8.976199   32.559981   16.894152
 559 Q     0.6645    0     0.000    4.592035   25.379022   18.405933
 560 Q     0.6645    0     0.000    4.610932   28.289200   17.461069
 561 Q    -1.3290    0     0.000    4.478651   27.041981   18.519316
 562 Q     0.6645    0     0.000    9.429733   12.018658   15.552446
 563 Q     0.6645    0     0.000    7.785672   14.305227   14.456405
 564 Q    -1.3290    0     0.000    8.371487   13.284775   15.590241
 565 Q     0.6645    0     0.000    8.125822    4.573137   18.198063
 566 Q     0.6645    0     0.000   10.185624    4.818802   20.371248
 567 Q    -1.3290    0     0.000    9.391939    5.177850   19.010645
 568 Q     0.6645    0     0.000   20.182275   33.278077   16.591795
 569 Q     0.6645    0     0.000   19.010645   30.840331   16.535104
 570 Q    -1.3290    0     0.000   19.161823   32.276522   16.062672
 571 Q     0.6645    0     0.000   12.056453   33.126899   21.996412
 572 Q     0.6645    0     0.000   11.092692   31.917474   24.660926
 573 Q    -1.3290    0     0.000   11.432843   33.108002   23.489296
 574 Q     0.6645    0     0.000   12.585576    8.503768   35.451262
 575 Q     0.6645    0     0.000   11.376151    7.313240   38.002393
 576 Q    -1.3290    0     0.000   11.546227    7.672288   36.452817
 577 Q     0.6645    0     0.000   24.623132   25.454611   37.303194
 578 Q     0.6645    0     0.000   21.750748   25.586892   36.566201
 579 Q    -1.3290    0     0.000   23.357015   25.775864   36.358331
 580 Q     0.6645    0     0.000    4.988877   35.356776   17.725631
 581 Q     0.6645    0     0.000    3.080254   34.468605   19.558665
 582 Q    -1.3290    0     0.000    4.478651   34.525296   18.935056
 583 Q     0.6645    0     0.000    9.505322    9.958857   27.722282
 584 Q     0.6645    0     0.000   10.998206   12.339912   27.495515
 585 Q    -1.3290    0     0.000   10.563569   11.017103   28.194714
 586 Q     0.6645    0     0.000   27.041981    9.769884    8.163617
 587 Q     0.6645    0     0.000   27.873460   12.056453    6.443966
 588 Q    -1.3290    0     0.000   27.004186   10.752542    6.859706
 589 Q     0.6645    0     0.000   15.098912   11.300562    9.051788
 590 Q     0.6645    0     0.000   14.021768   11.149384   11.772994
 591 Q    -1.3290    0     0.000   15.080015   11.470638   10.620261
 592 Q     0.6645    0     0.000   20.522426   29.139577   30.953714
 593 Q     0.6645    0     0.000   18.538213   28.553762   32.937927
 594 Q    -1.3290    0     0.000   19.029542   28.837221   31.463940
 595 Q     0.6645    0     0.000    7.483315   14.021768   29.838776
 596 Q     0.6645    0     0.000    7.048678   14.664275   27.268748
 597 Q    -1.3290    0     0.000    6.821911   14.815453   28.799426
 598 Q     0.6645    0     0.000   27.816769   32.257625   34.714269
 599 Q     0.6645    0     0.000   29.441933   33.882790   32.862337
 600 Q    -1.3290    0     0.000   29.101782   33.070207   34.241838
 601 Q     0.6645    0     0.000    7.993542   12.755651   22.884583
 602 Q     0.6645    0     0.000    8.692740   15.514652   23.224734
 603 Q    -1.3290    0     0.000    7.993542   14.154049   23.640474
 604 Q     0.6645    0     0.000   29.045091   26.550652   36.566201
 605 Q     0.6645    0     0.000   29.649803   24.415262   38.266954
 606 Q    -1.3290    0     0.000   28.875015   25.719173   37.870112
 607 Q     0.6645    0     0.000   26.626241   23.262529    7.407726
 608 Q     0.6645    0     0.000   25.265638   25.473508    8.843918
 609 Q    -1.3290    0     0.000   25.492406   24.358570    7.672288

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.090229333673     0.00000000     0.00000000
 H      1   2   0     1.099545360592   112.28059913     0.00000000
 C      1   2   3     1.531567824159   107.18701447   244.75296879
 H      4   1   2     1.129645962238   101.07678527    73.45460838
 H      4   1   2     1.141358839279   111.12111340   184.49494509
 C      4   1   2     1.564257012131   120.60155684   307.12728860
 H      7   4   1     1.113597772986   110.82534637   174.30039913
 H      7   4   1     1.090596167241   107.81383339    56.09457857
 C      7   4   1     1.571177902085   116.47572479   295.53277188
 H     10   7   4     1.081341759112    99.33548327    53.97396479
 H     10   7   4     1.120981712607   116.42110639   304.64246679
 O     10   7   4     1.495326051401   114.39043622   175.71702727
 H     13  10   7     0.933809402394   109.16468874   197.95688538
 O      1   2   3     1.393807734230   113.05968054   120.39550325
 H     15   1   2     0.955719624158   104.88558555   300.19868674
 O      9   7   4     2.275390076448   149.29318693   291.74632672
 H     17   9   7     0.945092588057    79.31267793   313.38379439
 H     17   9   7     1.001698557451    74.52619965   196.86960027
 O      3   1   2     2.685982129501   142.86618468    35.86585698
 H     20   3   1     0.927954740276    84.35663080   274.56725922
 H     20   3   1     0.960676844730    51.88236840   161.55839449
 O      6   4   1     3.043172686523   131.89296218   169.16734371
 H     23   6   4     0.976165969495   148.74119789    60.93562873
 H     23   6   4     1.008860743611    78.39498673   313.91229533
 O      8   7   4     3.449260790372   116.42525988   246.45658803
 H     26   8   7     0.995891560362    32.51940553   101.08654021
 H     26   8   7     0.964676111449    86.74552760   341.44861947
 O     13  10   7     2.521110866265   140.20145292   339.75639083
 H     29  13  10     0.932416216075   117.89519714   150.25412884
 H     29  13  10     0.949315542904    12.65372753   111.62081261
 O     12  10   7     2.622422544137   151.35948261   168.40611559
 H     32  12  10     0.972316820795    58.74425175   288.87339846
 H     32  12  10     0.912469177562   110.69429734   213.90193152
 O     30  29  13     2.892161821199   114.42991012   314.00166696
 H     35  30  29     0.970206163658    60.43516165   266.35832450
 H     35  30  29     0.985393322486   164.42743634   267.43421084
 O     24  23   6     1.892960644071   158.39312122    89.47278167
 H     38  24  23     0.960937042683   112.26130275   170.41895375
 H     38  24  23     0.952312973764   138.93182718   317.57948021
 O      5   4   1     2.963157100121   141.99380222   135.72952356
 H     41   5   4     0.950000000000    95.47739077   169.27321449
 H     41   5   4     0.992219733728    67.35287354    62.25426503
 O     25  23   6     3.049672113523    99.48298715   223.78376151
 H     44  25  23     0.958070978581    96.96882185     9.20548854
 H     44  25  23     0.965660395791    18.69906640   238.20026711
 O     22  20   3     2.090693664792   151.33974243   249.00000315
 H     47  22  20     0.921411959983   109.71336429   164.43091842
 H     47  22  20     0.972676719162    84.04152617   269.49661491
 O     21  20   3     2.023091693424   151.74811466    78.24234323
 H     50  21  20     0.999249718539   115.27067766   270.46013311
 H     50  21  20     0.969329665284   117.42397764    33.72401456
 O     20   3   1     2.577149588208   163.46155624    46.08586827
 H     53  20   3     0.979132268899    12.01403936   217.75287522
 H     53  20   3     0.959218431850   109.13682495   269.06388760
 O     48  47  22     2.391401262858   141.30616986    51.52014226
 H     56  48  47     0.973447481891   143.57864039   292.00172259
 H     56  48  47     0.940691235210    87.23291983   195.33669743
 O     36  35  30     1.873125729896   160.09049337   109.46176017
 H     59  36  35     1.029077256575   102.76175135   174.25827074
 H     59  36  35     0.969329665284   129.34835317   293.16882977
 O     19  17   9     1.692955994703   162.82387122    79.62738947
 H     62  19  17     0.981121806913   124.86501292   343.26845442
 H     62  19  17     0.972985097522   108.83884960   121.00509010
 O     20   3   1     2.731684462012    81.84816236    14.12087760
 H     65  20   3     1.008067458060    14.55057679   249.98482573
 H     65  20   3     0.974217634823   117.43858721   304.46414332
 O     58  56  48     1.915750505677   138.85074233   270.86507577
 H     68  58  56     0.949157521173   112.03516037   204.40151132
 H     68  58  56     0.933862944976   118.69112503   336.03595242
 O     67  65  20     2.055358849447   147.72012590   136.67870648
 H     71  67  65     0.953886785735   106.12441211   251.14239354
 H     71  67  65     0.977445650663   114.38661451   145.91136093
 O     18  17   9     3.066871369980    84.59544945   214.31929715
 H     74  18  17     0.964676111449    24.52122066    64.33962730
 H     74  18  17     0.987522151650   130.43731959    91.57330783
 O     33  32  12     1.862766759420   164.57987260   142.05753431
 H     77  33  32     0.956817641978   124.79613115    65.08103221
 H     77  33  32     0.988230742286   116.96069409   196.14542959
 O     51  50  21     2.095065631430   164.42293481   129.10926071
 H     80  51  50     0.972471079261   134.08644090   274.29880494
 H     80  51  50     0.987167665597   101.26745367   136.59670183
 O     14  13  10     2.602383522850   140.88901739    42.35073450
 H     83  14  13     0.968813707583   109.86681107   168.43982560
 H     83  14  13     1.009405765785   116.17145309   292.86809923
 O     25  23   6     1.690828199434   148.65835048   159.19077472
 H     86  25  23     0.968142551487   147.93248608   161.63145105
 H     86  25  23     0.941541289589    99.39954726   312.17993796
 O     18  17   9     1.625638336162   155.73077401   157.97347184
 H     89  18  17     0.996794863550   126.52342761    43.97748899
 H     89  18  17     0.980306074652   130.62420850   196.39075910
 O     16  15   1     2.679290950979    94.82313390   240.15105045
 H     92  16  15     0.974371592361    94.38052815    98.88613485
 H     92  16  15     0.986204846875    16.20097520   305.34685719
 O     90  89  18     2.877655295549    90.94284363    90.84277390
 H     95  90  89     1.001698557451    19.38683188     1.37958480
 H     95  90  89     0.968762096699   115.74702044   346.29324652
 O     38  24  23     2.818616681991    85.70378287    44.57716723
 H     98  38  24     0.960104161016    95.89204737   144.40285941
 H     98  38  24     0.982395032561    19.48571309   355.45263972
 O     26   8   7     2.954928087111   132.19400871   165.22746646
 H    101  26   8     0.988331928048    25.00122419    93.59322870
 H    101  26   8     0.962652585308   106.31309833   181.06848956
 O     43  41   5     2.000724868641   155.96931333   100.62014793
 H    104  43  41     0.969329665284    94.72642966    43.78855422
 H    104  43  41     1.025719259837   115.32112084   149.97202532
 O     30  29  13     1.961912332394   152.75712622    77.24486096
 H    107  30  29     0.958384056629   125.59828594   158.43296643
 H    107  30  29     0.981733161302   106.65411081   281.71937349
 O     16  15   1     1.759005400788   151.94652093   153.82688659
 H    110  16  15     0.936269192060    89.51641293   194.52268559
 H    110  16  15     0.949526197638   115.34620985   300.65177928
 Q     44  25  23     3.508646462669   153.26937073   161.36091101
 Q    113  44  25     1.402782948285     5.41556349   298.66507941
 Q    114 113  44     0.790316392339    30.17653125   299.58769739
 Q     49  47  22     5.508956343991   150.22661368   308.18945321
 Q    116  49  47     1.580696049214    80.59359825   299.78756114
 Q    117 116  49     0.836002392341    23.75567332   269.28719581
 Q    107  30  29     3.719287566188    88.68780707    71.78877175
 Q    119 107  30     1.479831071440   105.17014742    76.43837468
 Q    120 119 107     0.810617048920    25.45779832   202.58648933
 Q     73  71  67     4.472203036536   127.96735948   325.56330357
 Q    122  73  71     1.564896162689    82.35622933    15.52962165
 Q    122  73  71     0.832346081867    82.01337993   350.28345127
 Q     34  32  12     3.361814985986   152.80280047   220.18340177
 Q    125  34  32     1.546641522784   131.14479882   166.85245392
 Q    126 125  34     0.839761871009    24.20766712   165.76636868
 Q     39  38  24     2.305558500667   150.66479921   243.70912741
 Q    128  39  38     1.617807157853    77.20889380   102.10477921
 Q    129 128  39     0.860464990572    22.44634283    33.95070578
 Q     78  77  33     2.535843055080   128.66518558   278.34601286
 Q    131  78  77     1.553737429555    70.58036091   133.15031732
 Q    131  78  77     0.842258867570    52.42945768   152.35338067
 Q     32  12  10     2.215174936659    85.94289035    75.31295341
 Q    134  32  12     1.600937225503   116.47335147   209.22812926
 Q    134  32  12     0.859883713068   139.94593542   214.54015679
 Q    126 125  34     2.203950997640   170.03529775   236.29248777
 Q    137 126 127     1.575436447465    73.16503645   191.30340072
 Q    137 126 127     0.847407812095    59.57124161   170.12189047
 Q    127 126 125     3.300454514154   101.41209947   158.41857211
 Q    140 127 126     1.631287834810    18.94316625   289.26522092
 Q    140 127 126     0.883742043811    41.98731561   289.25135848
 Q     95  90  89     3.336000599520   113.39958336   154.92676914
 Q    143  95  90     1.522399421965    12.24406622   110.11738423
 Q    143  95  90     0.841961994392    39.45919335   110.34464542
 Q    110  16  15     2.234882547249   130.74981024   114.53279633
 Q    146 110  16     1.535545505675   136.15634101    13.89540485
 Q    147 146 110     0.830782763423    24.39602719   125.72090383
 Q     82  80  51     5.346606400325   109.47199991   287.19797930
 Q    149  82  80     1.516113452219    26.33626139    95.06086304
 Q    149  82  80     0.836839291621    49.48304164   114.82670264
 Q    147 146 110     4.633724204136   117.08067928   133.30614286
 Q    152 147 146     1.559422970204    97.31870051    62.55430730
 Q    153 152 147     0.850235261560    25.68173379   265.72623296
 Q    131  78  77     4.049814810581   132.34502515   232.28169735
 Q    155 131  78     1.526728528587    37.72892797    41.74193219
 Q    156 155 131     0.829578206078    27.18832427    77.81967936
 Q     60  59  36     2.416464359348   152.00731567   325.39733065
 Q    158  60  59     1.573944090494    75.74711623   233.96849557
 Q    158  60  59     0.844097150807    52.66302376   237.53632492
 Q    120 119 107     3.899679474008   146.25356670   285.12801005
 Q    161 120 119     1.572323122008   107.99651137   350.81067030
 Q    161 120 119     0.851469318296   126.84672601   335.05541560
 Q     82  80  51     3.023458284812   166.12728346   281.68079583
 Q    164  82  80     1.491509302686    75.17814157   211.11870640
 Q    165 164  82     0.813265024454    26.11079682   354.90033822
 Q    162 161 120     3.134294178918    90.38715834   312.24866967
 Q    167 162 161     1.479493156456    32.60899506   308.30642558
 Q    167 162 161     0.812096053432    60.44798369   314.90758355
 Q    136 134  32     2.197703346678   104.55761569   152.56344959
 Q    170 136 134     1.529738539751   157.12437168    56.78264422
 Q    170 136 134     0.841724420461   160.88829088   137.49787991
 Q    103 101  26     3.164016434850   103.49150288   210.22669691
 Q    173 103 101     1.619228211217    74.52939394    51.24324766
 Q    173 103 101     0.886679197906    89.32398637    71.01134299
 Q    138 137 126     2.046484791050   153.98346778    55.21473900
 Q    176 138 137     1.497564689755    77.02910961    39.62988795
 Q    177 176 138     0.816945530620    24.84474454    47.23050846
 Q    147 146 110     3.137212138189   102.94673749   264.56208487
 Q    179 147 146     1.463249807791    72.26817863    80.39592292
 Q    180 179 147     0.823953882205    27.71790031    95.35485465
 Q    109 107  30     2.628193295783   119.06099642   173.12288719
 Q    182 109 107     1.605615146914    56.65130447   195.49824925
 Q    183 182 109     0.860755482120    23.14560360   105.55392591
 Q    157 156 155     3.246182373189   111.15114295   197.41848161
 Q    185 157 156     1.575848977536    33.69304775    90.48894601
 Q    186 185 157     0.851116913238    24.27953973   181.69187804
 Q    184 183 182     1.920364548725   114.89399378   122.68268763
 Q    188 184 183     1.624992307674   173.89849096   180.15331994
 Q    189 188 184     0.878407650240    23.01374666    89.02891803
 Q    174 173 103     3.793810749102    86.25723817   249.76171564
 Q    191 174 173     1.445752399272    28.58599739   269.30210629
 Q    192 191 174     0.811726554943    28.67760567    13.01483603
 Q    145 143  95     1.879867016573   116.05867274   241.62233167
 Q    194 145 143     1.557112712683   139.22848720   190.94310767
 Q    194 145 143     0.837018518314   162.59008887   177.88449459
 Q    195 194 145     3.460910284882   122.30201942    89.21043623
 Q    197 195 194     1.607762420260    60.77060000   109.98630375
 Q    198 197 195     0.848174510346    23.31608149   101.72552581
 Q    151 149  82     2.043550831274    80.35565947   232.02662545
 Q    200 151 149     1.574325252291   142.11008702   302.42523048
 Q    201 200 151     0.844393273303    22.23485012   182.79136658
 Q    117 116  49     5.086747487344   114.41871675   144.10946623
 Q    203 117 116     1.538863216793     7.94346963   330.17963889
 Q    204 203 117     0.822192191644    23.64746116   296.85928770
 Q    194 145 143     3.572198202788    90.60408946    36.91859677
 Q    206 194 145     1.496295425376    78.42269816   204.02975053
 Q    207 206 194     0.835763124336    27.02490718   122.12843323
 Q    177 176 138     2.452284649057   130.24261751   272.78048850
 Q    209 177 176     1.561345573536    64.27378403   210.42376996
 Q    210 209 177     0.845221864365    22.79636002    84.92242218
 Q    164  82  80     4.205199162941   118.33596994   313.44865246
 Q    212 164  82     1.565535052306    91.82099211   118.53262504
 Q    213 212 164     0.848115558164    22.86761789    31.51156805
 Q    107  30  29     1.766182323544   108.59259818    43.77466064
 Q    215 107  30     1.605801980320   155.93838764   290.41127449
 Q    216 215 107     0.862380426494    22.27181936   187.74156838
 Q    181 180 179     3.829543053681   125.68017800   166.03362334
 Q    218 181 180     1.522694979305     8.55796959   144.41140517
 Q    219 218 181     0.810000000000    24.63750195   195.25081196
 Q    179 147 146     3.763309713537    87.79620229   244.45358547
 Q    221 179 147     1.618177987738    59.59777808   357.81566492
 Q    222 221 179     0.855686858611    22.38653466   112.57474183
 Q    115 114 113     1.960076529118   107.05774049   116.86277081
 Q    224 115 114     1.534568343216   121.61829128   224.74987239
 Q    224 115 114     0.828673639016   145.74374748   236.36414648
 Q    212 164  82     2.965821977125   107.16329612   334.13977333
 Q    227 212 164     1.681992865621    52.64609444     0.96964147
 Q    227 212 164     0.894035793467    34.51192478   346.74307951
 Q     59  36  35     2.504995009975    81.35239280    90.70593354
 Q    230  59  36     1.515288751361    92.96740683   104.59618233
 Q    230  59  36     0.832406150866   117.56737091   113.43222750
 Q    135 134  32     2.797999285204   140.96822057    61.48683708
 Q    233 135 134     1.565023961478   107.32486802    41.32431983
 Q    234 233 135     0.843623138611    25.49745059   189.15314391
 Q     49  47  22     2.327359018287   166.61761212   356.25649774
 Q    236  49  47     1.595086204567    67.04905261   252.92888488
 Q    237 236  49     0.860755482120    23.37455914    38.65175119
 Q    140 127 126     4.477331794719    82.62831491   185.19988632
 Q    239 140 127     1.625607578722    64.63445911    37.58769616
 Q    239 140 127     0.875956619930    66.81938728    12.44973689
 Q     64  62  19     2.345932650355   163.80669867    42.57961071
 Q    242  64  62     1.557176932786    70.13698395    59.71095289
 Q    242  64  62     0.855686858611    56.01427774    82.33815641
 Q     70  68  58     3.057351795263   143.10275094   319.25961232
 Q    245  70  68     1.515189757093   104.86852444   294.62792609
 Q    246 245  70     0.826861536172    25.95364575    69.67461567
 Q    116  49  47     2.222476096609    82.94252371    81.75595766
 Q    248 116  49     1.516772890053    71.41988910   191.49388981
 Q    249 248 116     0.834745470188    25.83231440   330.82730700
 Q    187 186 185     2.476953774296   138.19202733   174.22460128
 Q    251 187 186     1.519078668141    97.40280082   261.31726442
 Q    251 187 186     0.843682404700   120.37170375   274.97574301
 Q    195 194 145     2.382708542814   163.46409816   354.70190911
 Q    254 195 194     1.592168332809    84.86566853    24.63649535
 Q    255 254 195     0.859360227146    22.17991531   310.54614922
 Q    178 177 176     2.079254674156   126.38727148   146.55076657
 Q    257 178 177     1.679047348945   140.88679179   181.94545503
 Q    258 257 178     0.896994983264    21.30182304   151.39171553
 Q    207 206 194     2.861380785565   126.85011808   300.35355275
 Q    260 207 206     1.449344679502    52.40609415    67.91156274
 Q    261 260 207     0.810246875958    28.24523490   356.22097752
 Q    157 156 155     2.345399752707   118.56689568   133.44853188
 Q    263 157 156     1.492179613854   108.18110387   215.28911864
 Q    264 263 157     0.826680107418    26.83643253   184.60499470
 Q    245  70  68     3.102789067919   119.58826489   100.45950922
 Q    266 245  70     1.549354704385   106.13051224   250.02621498
 Q    266 245  70     0.842496290793   106.78501260   225.36012116
 Q    185 157 156     2.828179626544    99.01079566   320.44201190
 Q    269 185 157     1.544344521148    94.02400971    32.03361643
 Q    269 185 157     0.854634424769   112.01926588    53.19240035
 Q    248 116  49     4.005034331938   149.95403719    96.40151280
 Q    272 248 116     1.576642001217   101.26203748   204.22704575
 Q    272 248 116     0.864985549012    77.22221302   194.75544355
 Q    125  34  32     2.562596339652    49.69980499   235.68661832
 Q    275 125  34     1.390431587673    78.61108576   290.95071589
 Q    275 125  34     0.790632658066    53.01489818   308.15895874
 Q    205 204 203     3.346490699225   102.88155517   248.06287199
 Q    278 205 204     1.378876354138    27.12711356   236.19831580
 Q    278 205 204     0.770778826902    53.53006912   258.22542894
 Q    118 117 116     2.212984410248   101.29645733   155.25450167
 Q    281 118 117     1.618177987738   143.40827915    84.86598201
 Q    281 118 117     0.853756405540   165.08558609    94.23350483
 Q    123 122  73     3.994959323948   119.64138335   286.87895439
 Q    284 123 122     1.514397569993   143.37600670   284.82321834
 Q    285 284 123     0.813510909577    24.53957249    82.12708397
 Q    232 230  59     2.247865654349    94.80083812   184.83305149
 Q    287 232 230     1.528790371503   148.45181696   329.99314094
 Q    288 287 232     0.827647267862    25.20817957   179.68667649
 Q     90  89  18     2.122851855406   155.66233037    41.85740900
 Q    290  90  89     1.595619002143    70.15314883   151.92714949
 Q    291 290  90     0.860581198958    23.00001936    33.10455477
 Q    182 109 107     2.470080970333   113.97127729    52.42982717
 Q    293 182 109     1.545768417325    73.16352756   105.98840535
 Q    294 293 182     0.833906469576    25.75242511   319.40669811
 Q    152 147 146     2.079711518456    57.46935769   242.62226806
 Q    296 152 147     1.496028074603    94.33542441   256.23470848
 Q    296 152 147     0.830903123114    79.81378864   234.65096328
 Q    158  60  59     2.490903450558   133.92629467    58.96699956
 Q    299 158  60     1.540551849176    71.12035205   305.08544660
 Q    300 299 158     0.845340168216    25.30802766    55.17742819
 Q     99  98  38     3.138168255527    92.73749979   123.19268382
 Q    302  99  98     1.554606059425    45.64581586   176.86871044
 Q    303 302  99     0.843208159353    24.50302052   189.82253331
 Q    122  73  71     3.741523753767    57.23919724   245.34507059
 Q    305 122  73     1.578892016574   110.03126649   171.78611734
 Q    306 305 122     0.853287759200    22.83064572    56.47332820
 Q    294 293 182     2.453996740014   175.21681969   115.09301111
 Q    308 294 295     1.455231940276    85.28733747   150.30806160
 Q    309 308 294     0.807527089329    27.26265875    65.88477551
 Q    284 123 122     2.904117766207    69.67677326    49.92823115
 Q    311 284 123     1.467719319216    85.81041417   336.17016620
 Q    312 311 284     0.814002456999    26.79962719   214.72721562
 Q    280 278 205     2.590501881875    85.55064614   207.60754900
 Q    314 280 278     1.522662142433   155.42986220    92.47426026
 Q    315 314 280     0.811295260679    21.83557643    78.90156449
 Q    240 239 140     2.547959968288   107.91503297    96.40571762
 Q    317 240 239     1.553061492665    63.85323705   121.82765648
 Q    317 240 239     0.838927887247    39.89822214   122.66499882
 Q     82  80  51     2.341217631917   117.82239918   341.57191530
 Q    320  82  80     1.488254010577    97.87175070   343.69501249
 Q    321 320  82     0.820121942153    26.64815907   288.80374251
 Q    105 104  43     2.429855962809   137.09352007    69.72115942
 Q    323 105 104     1.530947419084   110.10643297   277.41649610
 Q    323 105 104     0.837496268648   134.08121240   288.11826270
 Q    148 147 146     1.891798086478   107.76351010   139.12697586
 Q    326 148 147     1.557176932786   144.16397377    63.38187996
 Q    327 326 148     0.845340168216    23.60530216   170.79558484
 Q    216 215 107     2.560195305050   153.64641585   188.67114176
 Q    329 216 215     1.529019293534   141.88277248    53.01530105
 Q    330 329 216     0.831504660239    23.89669502    78.46672489
 Q    239 140 127     3.466193878017   139.12585022   321.10580385
 Q    332 239 140     1.484688519522    20.46880653    68.29444519
 Q    332 239 140     0.825772365728    37.86365800   113.65379611
 Q    254 195 194     2.237252779638   132.50170398   222.88185865
 Q    335 254 195     1.527023248022    88.14814654   315.19247005
 Q    336 335 254     0.817067928633    23.63771262   349.77384253
 Q     88  86  25     2.475075756416   173.07796717   162.32745552
 Q    338  88  86     1.436488774756    75.81280644   253.31503626
 Q    338  88  86     0.814984662432    50.28854441   239.22793686
 Q     74  18  17     1.937214495093   113.97362491   276.77005911
 Q    341  74  18     1.552095357895   152.07334157   178.40861057
 Q    341  74  18     0.854458893101   164.85779987   114.60404237
 Q    276 275 125     2.221666041510   175.88213140   274.63316397
 Q    344 276 277     1.677319289819    76.44656269   176.73793942
 Q    345 344 276     0.864754300365    19.37802185    39.43380139
 Q    289 288 287     3.434836240638    96.40430889   244.64506216
 Q    347 289 288     1.479797283414     5.73727368     5.19311024
 Q    348 347 289     0.815475321515    26.09828928   113.57549900
 Q    264 263 157     3.628015986734    96.89062951    76.62536761
 Q    350 264 263     1.521216618368    70.85511459   332.46115901
 Q    350 264 263     0.839583229942    64.05833064   305.02740756
 Q    320  82  80     2.367150185349   125.36849822    90.38748267
 Q    353 320  82     1.514034345713    77.19373739   108.06183875
 Q    354 353 320     0.825651258099    25.87954357   316.56608160
 Q    128  39  38     2.431234254448   131.92421466   201.45312310
 Q    356 128  39     1.546156525065    67.17515906   343.03962146
 Q    357 356 128     0.854458893101    25.97240967   187.81766986
 Q    311 284 123     3.473614831843    90.49414156   236.78660943
 Q    359 311 284     1.589622596719    39.61580713   101.17697207
 Q    360 359 311     0.859360227146    23.17790677   187.18147810
 Q    272 248 116     1.878935869049    73.92257583   326.69742689
 Q    362 272 248     1.436732403755    84.98464652   104.76459748
 Q    362 272 248     0.809444253794    80.15681909   132.03076861
 Q    206 194 145     3.397955267510    96.95068184   317.59655600
 Q    365 206 194     1.578765340385    32.39720217   284.00219261
 Q    365 206 194     0.844334057112    54.75085469   293.46420689
 Q    285 284 123     2.026030601941    92.91065676   280.69416122
 Q    368 285 284     1.436314728742    92.57226727   247.95477339
 Q    368 285 284     0.807217442824    76.93870964   224.30929867
 Q    190 189 188     2.065550774007   104.82352907    99.79865234
 Q    371 190 189     1.544797721386   123.24300257   339.78000464
 Q    372 371 190     0.838689453850    24.02114639   160.37034224
 Q    373 372 371     2.280175431847    90.32357820   188.80236888
 Q    374 373 372     1.576356558650   163.51390185   261.57934695
 Q    375 374 373     0.860232526704    24.99834386   136.50542365
 Q    372 371 190     3.704335297999   136.44885814     3.12898701
 Q    377 372 371     1.582719179134    36.37413649   270.81638269
 Q    377 372 371     0.830662386292    13.51855688   291.62065474
 Q    365 206 194     1.940824567033    75.86596495    49.32939532
 Q    380 365 206     1.553351215920   113.75428662   233.39559755
 Q    380 365 206     0.843148859929   135.26242461   248.59252408
 Q    233 135 134     2.214362210660    51.62946326   261.59973146
 Q    383 233 135     1.534731246831    82.41644456   274.11339706
 Q    383 233 135     0.827828484651    67.01201844   292.43180229
 Q    202 201 200     3.377291814457   131.49101401   143.91060543
 Q    386 202 201     1.342162434283    64.74556187   273.55966229
 Q    386 202 201     0.768179666484    76.21462906   239.86546702
 Q    326 148 147     2.072727671451    78.74828234   164.57138784
 Q    389 326 148     1.548321672005   135.02571236   221.56479466
 Q    389 326 148     0.847643793111   157.81776920   206.43045680
 Q    271 269 185     2.114923166453   107.83529304   207.54034937
 Q    392 271 269     1.628434831364   122.90791196    50.07814162
 Q    393 392 271     0.878692210049    23.12714747   163.21660819
 Q    266 245  70     2.472347063015    62.59975978    81.93240100
 Q    395 266 245     1.606393476082   104.22747922   341.10047170
 Q    395 266 245     0.864580823290   104.11553889     3.66584100
 Q    316 315 314     1.954533192351    98.96493015   127.92794715
 Q    398 316 315     1.549806439527   132.49838857   333.79051993
 Q    399 398 316     0.830240928888    24.83700732   220.56487497
 Q    324 323 105     3.353595085874   148.21482433   164.18348392
 Q    401 324 323     1.654992447113    93.01060942   305.82183476
 Q    401 324 323     0.881929702414    85.72447190   286.42488800
 Q    236  49  47     2.746889149565    90.57359498   120.05324682
 Q    404 236  49     1.507381836165   108.75503098   185.89471815
 Q    404 236  49     0.823953882205    88.28085093   198.81346589
 Q    248 116  49     2.192281916178   155.82820020   354.42845281
 Q    407 248 116     1.605334856035    95.05178686   262.68943384
 Q    407 248 116     0.869137503506    79.79133128   279.55873816
 Q    343 341  74     3.228451641267   117.71868383   344.23610441
 Q    410 343 341     1.477497884939    23.80849642   337.25449050
 Q    411 410 343     0.816149496110    26.31462027   169.98909278
 Q     80  51  50     2.036148324656    99.64750517    22.01883633
 Q    413  80  51     1.613505500455   151.35378211    83.78841246
 Q    413  80  51     0.870229854694   150.87661083   132.50825359
 Q    237 236  49     2.479778215889   149.94127498   249.72748399
 Q    416 237 236     1.557241150240    69.66251999   349.86636461
 Q    416 237 236     0.849588135510    69.75568164    17.74805390
 Q    375 374 373     2.324026677988   135.50247154   329.22945561
 Q    419 375 374     1.608819442946    56.87332689   343.50784153
 Q    419 375 374     0.859302042358    44.22056376   319.45874200
 Q    359 311 284     3.165706872090    65.91588987   222.10314404
 Q    422 359 311     1.475296580353    81.30424394   145.21832060
 Q    422 359 311     0.812034482026    94.06657528   122.34374230
 Q    103 101  26     2.328218202832   124.24396512   142.94627711
 Q    425 103 101     1.570795976567    88.33595623   167.81156934
 Q    425 103 101     0.845576726264    66.03940821   176.01694564
 Q    315 314 280     2.498579596491    84.89391711   306.96626156
 Q    428 315 314     1.561857868053    77.96337332   311.75042998
 Q    428 315 314     0.864233764672   103.01498875   315.93520777
 Q    424 422 359     2.080072114135   115.35831944   284.96290589
 Q    431 424 422     1.514991749152   159.43118247    40.43291192
 Q    432 431 424     0.818962758616    25.74106559   153.06679977
 Q    217 216 215     2.256678975840   113.85645581   139.75056685
 Q    434 217 216     1.520296023806   138.93200947   296.75199692
 Q    435 434 217     0.840357066966    26.10126444   191.53527878
 Q    325 323 105     1.956246405747   109.63019223   215.30179784
 Q    437 325 323     1.543858801834   141.25356627   112.70665763
 Q    437 325 323     0.857612966320   163.03570110    79.02038314
 Q    411 410 343     2.211922240948    93.45409850   235.97452304
 Q    440 411 410     1.457875166124    87.09016861    66.68116400
 Q    440 411 410     0.815046010971   108.08351080    86.49182772
 Q    223 222 221     3.343067453702   106.67221257   166.66256579
 Q    443 223 222     1.585244460643    29.91274914   131.45746585
 Q    444 443 223     0.847879708449    23.15740421   135.24434597
 Q     84  83  14     2.073861133249   154.19953776   174.70496866
 Q    446  84  83     1.567450158697    85.16302054   151.06672226
 Q    446  84  83     0.845990543682    73.88094357   173.02957795
 Q    190 189 188     2.124829404917    95.60199861   265.16941352
 Q    449 190 189     1.556052698336   149.93144502     7.14776686
 Q    449 190 189     0.847643793111   148.51894697    56.42880263
 Q    308 294 295     2.805049019180    86.98131953   327.70543132
 Q    452 308 294     1.455815922430    79.39985980    70.40570849
 Q    453 452 308     0.816149496110    27.30236559    14.84492791
 Q    278 205 204     2.769584806429   119.75549718    51.24595772
 Q    455 278 205     1.486102284501    41.18000808    12.27152157
 Q    455 278 205     0.803865660418    16.46293962   348.14067985
 Q    253 251 187     2.128050751275   105.48345850    77.16774342
 Q    458 253 251     1.482733961303   129.03001996   203.50363519
 Q    459 458 253     0.829457654133    27.38917612   159.52779737
 Q    362 272 248     2.206105165218   101.69746303   305.49880690
 Q    461 362 272     1.495760676044    81.76750460   137.08623650
 Q    462 461 362     0.830602191184    27.06803738   300.25075188
 Q    388 386 202     1.918984106240    79.68327892   295.33118851
 Q    464 388 386     1.504692659648   129.54208442    25.05792520
 Q    465 464 388     0.820548596976    24.92238276   209.34627909
 Q    365 206 194     2.260287592321   127.92052664   127.39536514
 Q    467 365 206     1.477734752924    74.40036651    10.39673555
 Q    468 467 365     0.812649986156    26.34020572   314.77334900
 Q    459 458 253     2.197521330954   104.76673705    24.31290922
 Q    470 459 458     1.586001261034    88.28675906   178.20853768
 Q    471 470 459     0.848587060943    21.89290397    63.98574172
 Q    226 224 115     1.966519768525    80.46299830   144.01779343
 Q    473 226 224     1.559839735357   112.32493604   356.63220020
 Q    474 473 226     0.844630096551    22.59071875   202.18747836
 Q    166 165 164     2.174580419299   103.73165875   100.98927502
 Q    476 166 165     1.510331089530   132.05518930   147.75316283
 Q    476 166 165     0.841486779456   154.86438372   172.30422125
 Q    269 185 157     2.225533643871    60.51481662   238.62444311
 Q    479 269 185     1.582845538895    76.96543841   279.63867645
 Q    479 269 185     0.854751425854    68.25334919   303.38254762
 Q    460 459 458     2.250422182614   104.21589174   184.62303698
 Q    482 460 459     1.565183695289   172.15994968    20.64969953
 Q    483 482 460     0.834386001800    23.07279597    51.97825569
 Q    273 272 248     2.882724405836   140.72941379   179.95325201
 Q    485 273 272     1.615580391067    55.16356933   212.19084689
 Q    485 273 272     0.877553417178    32.33798314   218.87697723
 Q    133 131  78     1.925642749837   118.17494176   111.16134726
 Q    488 133 131     1.523745385555   147.15383479   355.84020527
 Q    488 133 131     0.834625664595   156.97018455    46.92478426
 Q    292 291 290     1.866333303566    89.24370706   104.77002230
 Q    491 292 291     1.533134045020   133.15822230   159.80667660
 Q    492 491 292     0.820548596976    23.16324898   203.98741747
 Q    441 440 411     2.331222855070    80.22017731   247.27963469
 Q    494 441 440     1.515057754675   109.53123986   174.72516416
 Q    495 494 441     0.843089556334    26.63298673   353.88845316
 Q    330 329 216     2.935046848008    83.15456688   179.28590732
 Q    497 330 329     1.556213352982    85.95871390   352.86376146
 Q    498 497 330     0.842080756222    23.18752544   207.12203644
 Q    284 123 122     2.385183431101    83.73585118   156.77054761
 Q    500 284 123     1.566014048468    75.07222552   303.61319146
 Q    500 284 123     0.853111950450    58.08279744   324.51128209
 Q    409 407 248     2.193741096848   134.42010928    45.80918701
 Q    503 409 407     1.551869839903   139.44233449   356.53685858
 Q    504 503 409     0.833666600027    24.80315661   186.33757623
 Q    241 239 140     2.110876595161    96.41527572   287.79263971
 Q    506 241 239     1.551515388258   138.97554548    97.82146641
 Q    506 241 239     0.843504593941   163.31841747    93.32304121
 Q    300 299 158     2.256634662501   168.46107230   235.58463513
 Q    509 300 301     1.557979460712    64.01851274   102.10235296
 Q    509 300 301     0.832826512546    45.58877293   122.04824811
 Q    451 449 190     2.461991064159   100.80155229    10.64555835
 Q    512 451 449     1.470034013212   135.88975699   164.66938969
 Q    513 512 451     0.806039701255    26.58795851   133.50207880
 Q    151 149  82     2.035804509279   124.13949918    89.76803531
 Q    515 151 149     1.536164053739   114.99056715   335.05135399
 Q    515 151 149     0.822800097229   138.45635346   322.79237577
 Q    325 323 105     3.028828156235   105.02739056   122.55382262
 Q    518 325 323     1.535871088340    58.13389535   229.74505523
 Q    519 518 325     0.815904406165    23.63607669   150.37961151
 Q    209 177 176     2.211176157614   121.71074322    84.04331832
 Q    521 209 177     1.547546445183    62.77632217   274.23802069
 Q    522 521 209     0.844452485342    23.97283254   301.97135984
 Q    443 223 222     1.995219286194    99.14229489    14.25385222
 Q    524 443 223     1.512249979335    88.93843873   141.92050979
 Q    524 443 223     0.837496268648    80.83680575   166.88104822
 Q    193 192 191     2.036516633863   109.73496421   238.66345023
 Q    527 193 192     1.441041290179   118.22222437   285.93724966
 Q    527 193 192     0.807774721070   146.97748303   291.23843635
 Q     78  77  33     2.178623418583    92.80469034   230.28046567
 Q    530  78  77     1.507680337472   144.28133578   298.58029102
 Q    531 530  78     0.801560977094    26.43895923   168.95573552
 Q    502 500 284     1.925850461484    88.92234901   122.14952230
 Q    533 502 500     1.517399090549   108.03432119   147.75031608
 Q    533 502 500     0.840119039184   134.77213663   146.03000025
 Q    505 504 503     1.992059236067   109.05564182    97.84444937
 Q    536 505 504     1.416262687498   110.93353609   102.16084674
 Q    536 505 504     0.813695274658   139.73655560   112.87713706
 Q    303 302  99     2.615912842585   166.33500091    77.37965660
 Q    539 303 304     1.475262688473    65.96523640   265.74463003
 Q    540 539 303     0.825893455598    27.12517737   315.77271766
 Q    349 348 347     2.005292996048   118.80016547   198.31020156
 Q    542 349 348     1.554284401260   160.96681806   208.97910247
 Q    542 349 348     0.849352694703   156.87935303   129.57070765
 Q    161 120 119     2.392028427925    44.08398376    95.85148496
 Q    545 161 120     1.457429243566    78.22882028    75.02005781
 Q    546 545 161     0.814923309275    27.40546867   302.14409600
 Q    221 179 147     2.091052366633    42.23355914   155.58866480
 Q    548 221 179     1.519539403898   126.48852435   295.45668364
 Q    549 548 221     0.823832507249    23.91187240   159.54555911
 Q    242  64  62     2.185177338341   146.33972816   269.76693728
 Q    551 242  64     1.595524991970    82.16471834    29.06763196
 Q    551 242  64     0.840357066966    68.00003476     8.02292993
 Q    531 530  78     2.081201576013   151.64804248   273.05861319
 Q    554 531 530     1.525417975507    81.02252673   106.75171260
 Q    555 554 531     0.838868285251    26.23588095   318.62673046
 Q    181 180 179     1.826608879865   118.98874518   254.07345602
 Q    557 181 180     1.527186956466   166.22152454   305.22030550
 Q    558 557 181     0.838391316749    25.11818415   164.36029675
 Q    259 258 257     2.034920145853   108.51720078   222.75686182
 Q    560 259 258     1.619166452222   143.58171862   167.62881901
 Q    561 560 259     0.868389313615    22.70530229   173.08690195
 Q     98  38  24     1.826280372780   109.33950430   273.90692588
 Q    563  98  38     1.599187293596   138.52744136   150.57498304
 Q    564 563  98     0.864696478540    23.18853587   197.12453696
 Q    540 539 303     2.286547615949   149.43654819    59.46998189
 Q    566 540 539     1.589811309558    96.00190653   161.97030332
 Q    567 566 540     0.854926897460    21.89881042    60.17306571
 Q    433 432 431     2.040906661266    87.26688205    94.11255419
 Q    569 433 432     1.431572561905   164.08387830   312.85860180
 Q    570 569 433     0.804052237109    27.33806585   133.03426301
 Q    147 146 110     2.001224625073   100.22507673    88.23859993
 Q    572 147 146     1.630276050244   133.28031998   256.89873570
 Q    572 147 146     0.856212590424   153.28003283   238.60823359
 Q    438 437 325     2.259756624064   111.47300706   344.86320162
 Q    575 438 437     1.621419131502    95.38093107   177.10547273
 Q    576 575 438     0.846522297403    20.65981362   301.15629866
 Q    414 413  80     2.272399612744   150.65636277   275.76567913
 Q    578 414 413     1.570795976567    78.78060709    20.68536714
 Q    578 414 413     0.853111950450    65.03888252     0.05656728
 Q    558 557 559     2.115797721901   127.21353718    76.19802022
 Q    581 558 557     1.477125587078   103.95318044   127.99622752
 Q    582 581 558     0.810802072025    25.43180958    14.45366278
 Q    403 401 324     1.938091845089    86.52175756   321.99604117
 Q    584 403 401     1.492012064294   173.90304112   225.20957830
 Q    585 584 403     0.824499848393    25.73995257   164.58591538
 Q    454 453 452     1.860779406593    88.00758649   120.88332688
 Q    587 454 453     1.576642001217   124.14498508    49.16852451
 Q    588 587 454     0.857962703152    23.81741474   172.72935694
 Q    319 317 240     2.096902477465   104.35350577    87.86201476
 Q    590 319 317     1.550774000298   148.57312059    59.70543268
 Q    590 319 317     0.834925146345   141.97794376    98.67021940
 Q    442 440 411     2.256235803279   112.57656361   181.33058234
 Q    593 442 440     1.516937704720   140.27581156    56.52981686
 Q    594 593 442     0.835763124336    26.10204369   195.50831707
 Q    585 584 586     2.406096423671    82.04546323   271.09491377
 Q    596 585 584     1.420598465436    73.75842745   260.63750855
 Q    596 585 584     0.775499838814   100.58625923   251.99815024
 Q    496 495 494     2.006514390679    99.96025775   227.96499136
 Q    599 496 495     1.561921893054   144.86515075   243.75020744
 Q    599 496 495     0.842496290793   167.84773711   265.99109807
 Q    247 246 245     1.828688054317   144.78148196   169.69843330
 Q    602 247 246     1.516871781002   145.77697862   129.24339674
 Q    603 602 247     0.838868285251    25.49997140   161.31719399
 Q    410 343 341     2.371708245126   149.52142285   348.18482217
 Q    605 410 343     1.479628331710   149.57828442    65.37903331
 Q    605 410 343     0.823286098510   174.84607172   104.14661957
 Q    235 234 233     1.923564399754    92.37687891   104.59150488
 Q    608 235 234     1.570000000000   155.67077103   344.22235122
 Q    608 235 234     0.846167832052   169.61594642   269.69698004

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.060234863808     0.00000000     0.00000000
 H      1   2   0     2.077839603343   112.28059913     0.00000000
 C      1   2   3     2.894243743187   107.18701447   244.75296879
 H      4   1   2     2.134721496919   101.07678527    73.45460838
 H      4   1   2     2.156855626767   111.12111340   184.49494509
 C      4   1   2     2.956017355993   120.60155684   307.12728860
 H      7   4   1     2.104394814289   110.82534637   174.30039913
 H      7   4   1     2.060928078789   107.81383339    56.09457857
 C      7   4   1     2.969095942609   116.47572479   295.53277188
 H     10   7   4     2.043439781895    99.33548327    53.97396479
 H     10   7   4     2.118348437962   116.42110639   304.64246679
 O     10   7   4     2.825756718067   114.39043622   175.71702727
 H     13  10   7     1.764644031806   109.16468874   197.95688538
 O      1   2   3     2.633914901036   113.05968054   120.39550325
 H     15   1   2     1.806048350472   104.88558555   300.19868674
 O      9   7   4     4.299864092330   149.29318693   291.74632672
 H     17   9   7     1.785966162626    79.31267793   313.38379439
 H     17   9   7     1.892935942327    74.52619965   196.86960027
 O      3   1   2     5.075770625364   142.86618468    35.86585698
 H     20   3   1     1.753580323795    84.35663080   274.56725922
 H     20   3   1     1.815416139739    51.88236840   161.55839449
 O      6   4   1     5.750762955758   131.89296218   169.16734371
 H     23   6   4     1.844686343599   148.74119789    60.93562873
 H     23   6   4     1.906470512690    78.39498673   313.91229533
 O      8   7   4     6.518158258276   116.42525988   246.45658803
 H     26   8   7     1.881962308167    32.51940553   101.08654021
 H     26   8   7     1.822973658574    86.74552760   341.44861947
 O     13  10   7     4.764209090494   140.20145292   339.75639083
 H     29  13  10     1.762011291209   117.89519714   150.25412884
 H     29  13  10     1.793946390764    12.65372753   111.62081261
 O     12  10   7     4.955660415841   151.35948261   168.40611559
 H     32  12  10     1.837412506707    58.74425175   288.87339846
 H     32  12  10     1.724316851236   110.69429734   213.90193152
 O     30  29  13     5.465393777049   114.42991012   314.00166696
 H     35  30  29     1.833423942756    60.43516165   266.35832450
 H     35  30  29     1.862123513693   164.42743634   267.43421084
 O     24  23   6     3.577177199585   158.39312122    89.47278167
 H     38  24  23     1.815907842611   112.26130275   170.41895375
 H     38  24  23     1.799610714195   138.93182718   317.57948021
 O      5   4   1     5.599555411014   141.99380222   135.72952356
 H     41   5   4     1.795239827225    95.47739077   169.27321449
 H     41   5   4     1.875023561419    67.35287354    62.25426503
 O     25  23   6     5.763045092815    99.48298715   223.78376151
 H     44  25  23     1.810491766377    96.96882185     9.20548854
 H     44  25  23     1.824833686420    18.69906640   238.20026711
 O     22  20   3     3.950838456380   151.33974243   249.00000315
 H     47  22  20     1.741216260888   109.71336429   164.43091842
 H     47  22  20     1.838092616057    84.04152617   269.49661491
 O     21  20   3     3.823089244382   151.74811466    78.24234323
 H     50  21  20     1.888308307436   115.27067766   270.46013311
 H     50  21  20     1.831767600873   117.42397764    33.72401456
 O     20   3   1     4.870106927861   163.46155624    46.08586827
 H     53  20   3     1.850291837105    12.01403936   217.75287522
 H     53  20   3     1.812660138805   109.13682495   269.06388760
 O     48  47  22     4.519093463116   141.30616986    51.52014226
 H     56  48  47     1.839549146529   143.57864039   292.00172259
 H     56  48  47     1.777648811126    87.23291983   195.33669743
 O     36  35  30     3.539694643906   160.09049337   109.46176017
 H     59  36  35     1.944674185574   102.76175135   174.25827074
 H     59  36  35     1.831767600873   129.34835317   293.16882977
 O     19  17   9     3.199223186768   162.82387122    79.62738947
 H     62  19  17     1.854051519083   124.86501292   343.26845442
 H     62  19  17     1.838675366703   108.83884960   121.00509010
 O     20   3   1     5.162135517491    81.84816236    14.12087760
 H     65  20   3     1.904971420252    14.55057679   249.98482573
 H     65  20   3     1.841004524652   117.43858721   304.46414332
 O     58  56  48     3.620243796650   138.85074233   270.86507577
 H     68  58  56     1.793647772969   112.03516037   204.40151132
 H     68  58  56     1.764745212623   118.69112503   336.03595242
 O     67  65  20     3.884065332386   147.72012590   136.67870648
 H     71  67  65     1.802584787806   106.12441211   251.14239354
 H     71  67  65     1.847104590546   114.38661451   145.91136093
 O     18  17   9     5.795546977225    84.59544945   214.31929715
 H     74  18  17     1.822973658574    24.52122066    64.33962730
 H     74  18  17     1.866146417800   130.43731959    91.57330783
 O     33  32  12     3.520119026676   164.57987260   142.05753431
 H     77  33  32     1.808123303442   124.79613115    65.08103221
 H     77  33  32     1.867485460043   116.96069409   196.14542959
 O     51  50  21     3.959100275994   164.42293481   129.10926071
 H     80  51  50     1.837704012963   134.08644090   274.29880494
 H     80  51  50     1.865476536240   101.26745367   136.59670183
 O     14  13  10     4.917792153615   140.88901739    42.35073450
 H     83  14  13     1.830792582120   109.86681107   168.43982560
 H     83  14  13     1.907500455335   116.17145309   292.86809923
 O     25  23   6     3.195202236441   148.65835048   159.19077472
 H     86  25  23     1.829524280906   147.93248608   161.63145105
 H     86  25  23     1.779255181101    99.39954726   312.17993796
 O     18  17   9     3.072011248150   155.73077401   157.97347184
 H     89  18  17     1.883669303809   126.52342761    43.97748899
 H     89  18  17     1.852510008512   130.62420850   196.39075910
 O     16  15   1     5.063126130444    94.82313390   240.15105045
 H     92  16  15     1.841295462235    94.38052815    98.88613485
 H     92  16  15     1.863657072540    16.20097520   305.34685719
 O     90  89  18     5.437980416415    90.94284363    90.84277390
 H     95  90  89     1.892935942327    19.38683188     1.37958480
 H     95  90  89     1.830695051684   115.74702044   346.29324652
 O     38  24  23     5.326413605465    85.70378287    44.57716723
 H     98  38  24     1.814333924358    95.89204737   144.40285941
 H     98  38  24     1.856457566864    19.48571309   355.45263972
 O     26   8   7     5.584004830072   132.19400871   165.22746646
 H    101  26   8     1.867676673422    25.00122419    93.59322870
 H    101  26   8     1.819149748343   106.31309833   181.06848956
 O     43  41   5     3.780822071058   155.96931333   100.62014793
 H    104  43  41     1.831767600873    94.72642966    43.78855422
 H    104  43  41     1.938328491380   115.32112084   149.97202532
 O     30  29  13     3.707477006988   152.75712622    77.24486096
 H    107  30  29     1.811083398145   125.59828594   158.43296643
 H    107  30  29     1.855206811450   106.65411081   281.71937349
 O     16  15   1     3.324038475577   151.94652093   153.82688659
 H    110  16  15     1.769292360620    89.51641293   194.52268559
 H    110  16  15     1.794344470519   115.34620985   300.65177928
 Q     44  25  23     6.630380915196   153.26937073   161.36091101
 Q    113  44  25     2.650875597594     5.41556349   298.66507941
 Q    114 113  44     1.493481540670    30.17653125   299.58769739
 Q     49  47  22    10.410418773871   150.22661368   308.18945321
 Q    116  49  47     2.987082633985    80.59359825   299.78756114
 Q    117 116  49     1.579815568828    23.75567332   269.28719581
 Q    107  30  29     7.028434913394    88.68780707    71.78877175
 Q    119 107  30     2.796475449489   105.17014742    76.43837468
 Q    120 119 107     1.531844221947    25.45779832   202.58648933
 Q     73  71  67     8.451238954344   127.96735948   325.56330357
 Q    122  73  71     2.957225175507    82.35622933    15.52962165
 Q    122  73  71     1.572906143372    82.01337993   350.28345127
 Q     34  32  12     6.352909636426   152.80280047   220.18340177
 Q    125  34  32     2.922728905413   131.14479882   166.85245392
 Q    126 125  34     1.586919953916    24.20766712   165.76636868
 Q     39  38  24     4.356874151996   150.66479921   243.70912741
 Q    128  39  38     3.057212465839    77.20889380   102.10477921
 Q    129 128  39     1.626043180008    22.44634283    33.95070578
 Q     78  77  33     4.792048892708   128.66518558   278.34601286
 Q    131  78  77     2.936138225882    70.58036091   133.15031732
 Q    131  78  77     1.591638593574    52.42945768   152.35338067
 Q     32  12  10     4.186073969011    85.94289035    75.31295341
 Q    134  32  12     3.025332913800   116.47335147   209.22812926
 Q    134  32  12     1.624944724718   139.94593542   214.54015679
 Q    126 125  34     4.164863798123   170.03529775   236.29248777
 Q    137 126 127     2.977143427106    73.16503645   191.30340072
 Q    137 126 127     1.601368688605    59.57124161   170.12189047
 Q    127 126 125     6.236955149215   101.41209947   158.41857211
 Q    140 127 126     3.082687253389    18.94316625   289.26522092
 Q    140 127 126     1.670030435835    41.98731561   289.25135848
 Q     95  90  89     6.304127515691   113.39958336   154.92676914
 Q    143  95  90     2.876917973954    12.24406622   110.11738423
 Q    143  95  90     1.591077584570    39.45919335   110.34464542
 Q    110  16  15     4.223315955782   130.74981024   114.53279633
 Q    146 110  16     2.901760471900   136.15634101    13.89540485
 Q    147 146 110     1.569951899651    24.39602719   125.72090383
 Q     82  80  51    10.103621842485   109.47199991   287.19797930
 Q    149  82  80     2.865039212648    26.33626139    95.06086304
 Q    149  82  80     1.581397079268    49.48304164   114.82670264
 Q    147 146 110     8.756469725940   117.08067928   133.30614286
 Q    152 147 146     2.946882340632    97.31870051    62.55430730
 Q    153 152 147     1.606711793751    25.68173379   265.72623296
 Q    131  78  77     7.653040885096   132.34502515   232.28169735
 Q    155 131  78     2.885098799873    37.72892797    41.74193219
 Q    156 155 131     1.567675616158    27.18832427    77.81967936
 Q     60  59  36     4.566455851550   152.00731567   325.39733065
 Q    158  60  59     2.974323281137    75.74711623   233.96849557
 Q    158  60  59     1.595112445448    52.66302376   237.53632492
 Q    120 119 107     7.369326215949   146.25356670   285.12801005
 Q    161 120 119     2.971260094627   107.99651137   350.81067030
 Q    161 120 119     1.609043823017   126.84672601   335.05541560
 Q     82  80  51     5.713508135630   166.12728346   281.68079583
 Q    164  82  80     2.818544108273    75.17814157   211.11870640
 Q    165 164  82     1.536848170515    26.11079682   354.90033822
 Q    162 161 120     5.922957621299    90.38715834   312.24866967
 Q    167 162 161     2.795836882712    32.60899506   308.30642558
 Q    167 162 161     1.534639135425    60.44798369   314.90758355
 Q    136 134  32     4.153057448824   104.55761569   152.56344959
 Q    170 136 134     2.890786896634   157.12437168    56.78264422
 Q    170 136 134     1.590628634904   160.88829088   137.49787991
 Q    103 101  26     5.979124545092   103.49150288   210.22669691
 Q    173 103 101     3.059897867519    74.52939394    51.24324766
 Q    173 103 101     1.675580852688    89.32398637    71.01134299
 Q    138 137 126     3.867295792320   153.98346778    55.21473900
 Q    176 138 137     2.829987131467    77.02910961    39.62988795
 Q    177 176 138     1.543803319203    24.84474454    47.23050846
 Q    147 146 110     5.928471765191   102.94673749   264.56208487
 Q    179 147 146     2.765141402238    72.26817863    80.39592292
 Q    180 179 147     1.557047184348    27.71790031    95.35485465
 Q    109 107  30     4.966565556038   119.06099642   173.12288719
 Q    182 109 107     3.034172904143    56.65130447   195.49824925
 Q    183 182 109     1.626592129479    23.14560360   105.55392591
 Q    157 156 155     6.134395666089   111.15114295   197.41848161
 Q    185 157 156     2.977922995962    33.69304775    90.48894601
 Q    186 185 157     1.608377873968    24.27953973   181.69187804
 Q    184 183 182     3.628963074382   114.89399378   122.68268763
 Q    188 184 183     3.070790431233   173.89849096   180.15331994
 Q    189 188 184     1.659949892895    23.01374666    89.02891803
 Q    174 173 103     7.169263319729    86.25723817   249.76171564
 Q    191 174 173     2.732076092083    28.58599739   269.30210629
 Q    192 191 174     1.533940884474    28.67760567    13.01483603
 Q    145 143  95     3.552433829515   116.05867274   241.62233167
 Q    194 145 143     2.942516586619   139.22848720   190.94310767
 Q    194 145 143     1.581735768633   162.59008887   177.88449459
 Q    195 194 145     6.540172612498   122.30201942    89.21043623
 Q    197 195 194     3.038230662702    60.77060000   109.98630375
 Q    198 197 195     1.602817538326    23.31608149   101.72552581
 Q    151 149  82     3.861751411855    80.35565947   232.02662545
 Q    200 151 149     2.975043572546   142.11008702   302.42523048
 Q    201 200 151     1.595672035869    22.23485012   182.79136658
 Q    117 116  49     9.612559663492   114.41871675   144.10946623
 Q    203 117 116     2.908030037305     7.94346963   330.17963889
 Q    204 203 117     1.553718071655    23.64746116   296.85928770
 Q    194 145 143     6.750476299355    90.60408946    36.91859677
 Q    206 194 145     2.827588569399    78.42269816   204.02975053
 Q    207 206 194     1.579363417826    27.02490718   122.12843323
 Q    177 176 138     4.634146389137   130.24261751   272.78048850
 Q    209 177 176     2.950515534393    64.27378403   210.42376996
 Q    210 209 177     1.597237846051    22.79636002    84.92242218
 Q    164  82  80     7.946674756553   118.33596994   313.44865246
 Q    212 164  82     2.958432501913    91.82099211   118.53262504
 Q    213 212 164     1.602706134848    22.86761789    31.51156805
 Q    107  30  29     3.337600894071   108.59259818    43.77466064
 Q    215 107  30     3.034525968113   155.93838764   290.41127449
 Q    216 215 107     1.629662829328    22.27181936   187.74156838
 Q    181 180 179     7.236787589518   125.68017800   166.03362334
 Q    218 181 180     2.877476496383     8.55796959   144.41140517
 Q    219 218 181     1.530678168476    24.63750195   195.25081196
 Q    179 147 146     7.111624715710    87.79620229   244.45358547
 Q    221 179 147     3.057913232765    59.59777808   357.81566492
 Q    222 221 179     1.617013819171    22.38653466   112.57474183
 Q    115 114 113     3.704007841560   107.05774049   116.86277081
 Q    224 115 114     2.899913902463   121.61829128   224.74987239
 Q    224 115 114     1.565966232140   145.74374748   236.36414648
 Q    212 164  82     5.604591298732   107.16329612   334.13977333
 Q    227 212 164     3.178505875233    52.64609444     0.96964147
 Q    227 212 164     1.689482803575    34.51192478   346.74307951
 Q     59  36  35     4.733754535692    81.35239280    90.70593354
 Q    230  59  36     2.863480753883    92.96740683   104.59618233
 Q    230  59  36     1.573019657329   117.56737091   113.43222750
 Q    135 134  32     5.287452371942   140.96822057    61.48683708
 Q    233 135 134     2.957466680218   107.32486802    41.32431983
 Q    234 233 135     1.594216692214    25.49745059   189.15314391
 Q     49  47  22     4.398071159874   166.61761212   356.25649774
 Q    236  49  47     3.014276086628    67.04905261   252.92888488
 Q    237 236  49     1.626592129479    23.37455914    38.65175119
 Q    140 127 126     8.460930902717    82.62831491   185.19988632
 Q    239 140 127     3.071953125012    64.63445911    37.58769616
 Q    239 140 127     1.655318116864    66.81938728    12.44973689
 Q     64  62  19     4.433170237794   163.80669867    42.57961071
 Q    242  64  62     2.942637945025    70.13698395    59.71095289
 Q    242  64  62     1.617013819171    56.01427774    82.33815641
 Q     70  68  58     5.777557588100   143.10275094   319.25961232
 Q    245  70  68     2.863293681829   104.86852444   294.62792609
 Q    246 245  70     1.562541854038    25.95364575    69.67461567
 Q    116  49  47     4.199871161778    82.94252371    81.75595766
 Q    248 116  49     2.866285369557    71.41988910   191.49388981
 Q    249 248 116     1.577440330187    25.83231440   330.82730700
 Q    187 186 185     4.680764279802   138.19202733   174.22460128
 Q    251 187 186     2.870642658668    97.40280082   261.31726442
 Q    251 187 186     1.594328688891   120.37170375   274.97574301
 Q    195 194 145     4.502666602874   163.46409816   354.70190911
 Q    254 195 194     3.008762108111    84.86566853    24.63649535
 Q    255 254 195     1.623955479690    22.17991531   310.54614922
 Q    178 177 176     3.929221896831   126.38727148   146.55076657
 Q    257 178 177     3.172939655393   140.88679179   181.94545503
 Q    258 257 178     1.695074861869    21.30182304   151.39171553
 Q    207 206 194     5.407226049582   126.85011808   300.35355275
 Q    260 207 206     2.738864517914    52.40609415    67.91156274
 Q    261 260 207     1.531144696426    28.24523490   356.22097752
 Q    157 156 155     4.432163207184   118.56689568   133.44853188
 Q    263 157 156     2.819810812803   108.18110387   215.28911864
 Q    264 263 157     1.562199003380    26.83643253   184.60499470
 Q    245  70  68     5.863421589692   119.58826489   100.45950922
 Q    266 245  70     2.927856075590   106.13051224   250.02621498
 Q    266 245  70     1.592087258443   106.78501260   225.36012116
 Q    185 157 156     5.344484951704    99.01079566   320.44201190
 Q    269 185 157     2.918388201392    94.02400971    32.03361643
 Q    269 185 157     1.615025007434   112.01926588    53.19240035
 Q    248 116  49     7.568418044315   149.95403719    96.40151280
 Q    272 248 116     2.979421593537   101.26203748   204.22704575
 Q    272 248 116     1.634585797433    77.22221302   194.75544355
 Q    125  34  32     4.842605273732    49.69980499   235.68661832
 Q    275 125  34     2.627534908656    78.61108576   290.95071589
 Q    275 125  34     1.494079196278    53.01489818   308.15895874
 Q    205 204 203     6.323950931250   102.88155517   248.06287199
 Q    278 205 204     2.605698681860    27.12711356   236.19831580
 Q    278 205 204     1.456560892669    53.53006912   258.22542894
 Q    118 117 116     4.181934474006   101.29645733   155.25450167
 Q    281 118 117     3.057913232765   143.40827915    84.86598201
 Q    281 118 117     1.613365791551   165.08558609    94.23350483
 Q    123 122  73     7.549379038417   119.64138335   286.87895439
 Q    284 123 122     2.861796665162   143.37600670   284.82321834
 Q    285 284 123     1.537312826057    24.53957249    82.12708397
 Q    232 230  59     4.247850472567    94.80083812   184.83305149
 Q    287 232 230     2.888995118316   148.45181696   329.99314094
 Q    288 287 232     1.564026671748    25.20817957   179.68667649
 Q     90  89  18     4.011608629604   155.66233037    41.85740900
 Q    290  90  89     3.015282928131    70.15314883   151.92714949
 Q    291 290  90     1.626262782032    23.00001936    33.10455477
 Q    182 109 107     4.667776562539   113.97127729    52.42982717
 Q    293 182 109     2.921078975209    73.16352756   105.98840535
 Q    294 293 182     1.575854848803    25.75242511   319.40669811
 Q    152 147 146     3.930085207444    57.46935769   242.62226806
 Q    296 152 147     2.827083349657    94.33542441   256.23470848
 Q    296 152 147     1.570179346505    79.81378864   234.65096328
 Q    158  60  59     4.707125347593   133.92629467    58.96699956
 Q    299 158  60     2.911221090049    71.12035205   305.08544660
 Q    300 299 158     1.597461407932    25.30802766    55.17742819
 Q     99  98  38     5.930278565112    92.73749979   123.19268382
 Q    302  99  98     2.937779698447    45.64581586   176.86871044
 Q    303 302  99     1.593432495066    24.50302052   189.82253331
 Q    122  73  71     7.070455218180    57.23919724   245.34507059
 Q    305 122  73     2.983673506359   110.03126649   171.78611734
 Q    306 305 122     1.612480178315    22.83064572    56.47332820
 Q    294 293 182     4.637381772162   175.21681969   115.09301111
 Q    308 294 295     2.749989828457    85.28733747   150.30806160
 Q    309 308 294     1.526005044554    27.26265875    65.88477551
 Q    284 123 122     5.487987238787    69.67677326    49.92823115
 Q    311 284 123     2.773587554784    85.81041417   336.17016620
 Q    312 311 284     1.538241716067    26.79962719   214.72721562
 Q    280 278 205     4.895339106152    85.55064614   207.60754900
 Q    314 280 278     2.877414443689   155.42986220    92.47426026
 Q    315 314 280     1.533125856431    21.83557643    78.90156449
 Q    240 239 140     4.814946540260   107.91503297    96.40571762
 Q    317 240 239     2.934860890277    63.85323705   121.82765648
 Q    317 240 239     1.585343953005    39.89822214   122.66499882
 Q     82  80  51     4.424260144231   117.82239918   341.57191530
 Q    320  82  80     2.812392497701    97.87175070   343.69501249
 Q    321 320  82     1.549805867088    26.64815907   288.80374251
 Q    105 104  43     4.591762314585   137.09352007    69.72115942
 Q    323 105 104     2.893071347502   110.10643297   277.41649610
 Q    323 105 104     1.582638585926   134.08121240   288.11826270
 Q    148 147 146     3.574980284119   107.76351010   139.12697586
 Q    326 148 147     2.942637945025   144.16397377    63.38187996
 Q    327 326 148     1.597461407932    23.60530216   170.79558484
 Q    216 215 107     4.838067975895   153.64641585   188.67114176
 Q    329 216 215     2.889427718261   141.88277248    53.01530105
 Q    330 329 216     1.571316086932    23.89669502    78.46672489
 Q    239 140 127     6.550157156526   139.12585022   321.10580385
 Q    332 239 140     2.805654696073    20.46880653    68.29444519
 Q    332 239 140     1.560483620186    37.86365800   113.65379611
 Q    254 195 194     4.227795045871   132.50170398   222.88185865
 Q    335 254 195     2.885655738893    88.14814654   315.19247005
 Q    336 335 254     1.544034617926    23.63771262   349.77384253
 Q     88  86  25     4.677215340335   173.07796717   162.32745552
 Q    338  88  86     2.714570378741    75.81280644   253.31503626
 Q    338  88  86     1.540097815343    50.28854441   239.22793686
 Q     74  18  17     3.660804858389   113.97362491   276.77005911
 Q    341  74  18     2.933035160153   152.07334157   178.40861057
 Q    341  74  18     1.614693300655   164.85779987   114.60404237
 Q    276 275 125     4.198340379487   175.88213140   274.63316397
 Q    344 276 277     3.169674096902    76.44656269   176.73793942
 Q    345 344 276     1.634148800821    19.37802185    39.43380139
 Q    289 288 287     6.490899809673    96.40430889   244.64506216
 Q    347 289 288     2.796411599373     5.73727368     5.19311024
 Q    348 347 289     1.541025026635    26.09828928   113.57549900
 Q    264 263 157     6.855956624416    96.89062951    76.62536761
 Q    350 264 263     2.874682799086    70.85511459   332.46115901
 Q    350 264 263     1.586582371224    64.05833064   305.02740756
 Q    320  82  80     4.473265568171   125.36849822    90.38748267
 Q    353 320  82     2.861110270749    77.19373739   108.06183875
 Q    354 353 320     1.560254759934    25.87954357   316.56608160
 Q    128  39  38     4.594366908314   131.92421466   201.45312310
 Q    356 128  39     2.921812392548    67.17515906   343.03962146
 Q    357 356 128     1.614693300655    25.97240967   187.81766986
 Q    311 284 123     6.564180726910    90.49414156   236.78660943
 Q    359 311 284     3.003951364092    39.61580713   101.17697207
 Q    360 359 311     1.623955479690    23.17790677   187.18147810
 Q    272 248 116     3.550674215704    73.92257583   326.69742689
 Q    362 272 248     2.715030770828    84.98464652   104.76459748
 Q    362 272 248     1.529627960347    80.15681909   132.03076861
 Q    206 194 145     6.421204870909    96.95068184   317.59655600
 Q    365 206 194     2.983434123054    32.39720217   284.00219261
 Q    365 206 194     1.595560133485    54.75085469   293.46420689
 Q    285 284 123     3.828642976611    92.91065676   280.69416122
 Q    368 285 284     2.714241479439    92.57226727   247.95477339
 Q    368 285 284     1.525419897462    76.93870964   224.30929867
 Q    190 189 188     3.903325278582   104.82352907    99.79865234
 Q    371 190 189     2.919244625726   123.24300257   339.78000464
 Q    372 371 190     1.584893379185    24.02114639   160.37034224
 Q    373 372 371     4.308907103487    90.32357820   188.80236888
 Q    374 373 372     2.978882185260   163.51390185   261.57934695
 Q    375 374 373     1.625603886962    24.99834386   136.50542365
 Q    372 371 190     7.000179221435   136.44885814     3.12898701
 Q    377 372 371     2.990905795469    36.37413649   270.81638269
 Q    377 372 371     1.569724419841    13.51855688   291.62065474
 Q    365 206 194     3.667626905679    75.86596495    49.32939532
 Q    380 365 206     2.935408387882   113.75428662   233.39559755
 Q    380 365 206     1.593320435394   135.26242461   248.59252408
 Q    233 135 134     4.184538139452    51.62946326   261.59973146
 Q    383 233 135     2.900221745682    82.41644456   274.11339706
 Q    383 233 135     1.564369121850    67.01201844   292.43180229
 Q    202 201 200     6.382156603658   131.49101401   143.91060543
 Q    386 202 201     2.536319428032    64.74556187   273.55966229
 Q    386 202 201     1.451649191302    76.21462906   239.86546702
 Q    326 148 147     3.916887649243    78.74828234   164.57138784
 Q    389 326 148     2.925903927304   135.02571236   221.56479466
 Q    389 326 148     1.601814628098   157.81776920   206.43045680
 Q    271 269 185     3.996625578882   107.83529304   207.54034937
 Q    392 271 269     3.077295858216   122.90791196    50.07814162
 Q    393 392 271     1.660487633002    23.12714747   163.21660819
 Q    266 245  70     4.672058857103    62.59975978    81.93240100
 Q    395 266 245     3.035643733113   104.22747922   341.10047170
 Q    395 266 245     1.633820976657   104.11553889     3.66584100
 Q    316 315 314     3.693532453201    98.96493015   127.92794715
 Q    398 316 315     2.928709731294   132.49838857   333.79051993
 Q    399 398 316     1.568927980770    24.83700732   220.56487497
 Q    324 323 105     6.337376276366   148.21482433   164.18348392
 Q    401 324 323     3.127482478751    93.01060942   305.82183476
 Q    401 324 323     1.666605606933    85.72447190   286.42488800
 Q    236  49  47     5.190868212918    90.57359498   120.05324682
 Q    404 236  49     2.848538849599   108.75503098   185.89471815
 Q    404 236  49     1.557047184348    88.28085093   198.81346589
 Q    248 116  49     4.142812429924   155.82820020   354.42845281
 Q    407 248 116     3.033643231144    95.05178686   262.68943384
 Q    407 248 116     1.642431854346    79.79133128   279.55873816
 Q    343 341  74     6.100889438603   117.71868383   344.23610441
 Q    410 343 341     2.792066365983    23.80849642   337.25449050
 Q    411 410 343     1.542299031985    26.31462027   169.98909278
 Q     80  51  50     3.847762701643    99.64750517    22.01883633
 Q    413  80  51     3.049083511436   151.35378211    83.78841246
 Q    413  80  51     1.644496098933   150.87661083   132.50825359
 Q    237 236  49     4.686101700895   149.94127498   249.72748399
 Q    416 237 236     2.942759298426    69.66251999   349.86636461
 Q    416 237 236     1.605488902743    69.75568164    17.74805390
 Q    375 374 373     4.391773949324   135.50247154   329.22945561
 Q    419 375 374     3.040228146095    56.87332689   343.50784153
 Q    419 375 374     1.623845526375    44.22056376   319.45874200
 Q    359 311 284     5.982319008523    65.91588987   222.10314404
 Q    422 359 311     2.787906503177    81.30424394   145.21832060
 Q    422 359 311     1.534522782331    94.06657528   122.34374230
 Q    103 101  26     4.399694783364   124.24396512   142.94627711
 Q    425 103 101     2.968374207978    88.33595623   167.81156934
 Q    425 103 101     1.597908437857    66.03940821   176.01694564
 Q    315 314 280     4.721631161171    84.89391711   306.96626156
 Q    428 315 314     2.951483630731    77.96337332   311.75042998
 Q    428 315 314     1.633165130919   103.01498875   315.93520777
 Q    424 422 359     3.930766634521   115.35831944   284.96290589
 Q    431 424 422     2.862919501048   159.43118247    40.43291192
 Q    432 431 424     1.547615327665    25.74106559   153.06679977
 Q    217 216 215     4.264505236516   113.85645581   139.75056685
 Q    434 217 216     2.872943127483   138.93200947   296.75199692
 Q    435 434 217     1.588044711271    26.10126444   191.53527878
 Q    325 323 105     3.696769957331   109.63019223   215.30179784
 Q    437 325 323     2.917470324910   141.25356627   112.70665763
 Q    437 325 323     1.620653635244   163.03570110    79.02038314
 Q    411 410 343     4.179927264921    93.45409850   235.97452304
 Q    440 411 410     2.754984801419    87.09016861    66.68116400
 Q    440 411 410     1.540213747280   108.08351080    86.49182772
 Q    223 222 221     6.317481934722   106.67221257   166.66256579
 Q    443 223 222     2.995677885931    29.91274914   131.45746585
 Q    444 443 223     1.602260443478    23.15740421   135.24434597
 Q     84  83  14     3.919029581624   154.19953776   174.70496866
 Q    446  84  83     2.962051528509    85.16302054   151.06672226
 Q    446  84  83     1.598690439447    73.88094357   173.02957795
 Q    190 189 188     4.015345656596    95.60199861   265.16941352
 Q    449 190 189     2.940513449805   149.93144502     7.14776686
 Q    449 190 189     1.601814628098   148.51894697    56.42880263
 Q    308 294 295     5.300774438474    86.98131953   327.70543132
 Q    452 308 294     2.751093394794    79.39985980    70.40570849
 Q    453 452 308     1.542299031985    27.30236559    14.84492791
 Q    278 205 204     5.233756788819   119.75549718    51.24595772
 Q    455 278 205     2.808326324702    41.18000808    12.27152157
 Q    455 278 205     1.519085946655    16.46293962   348.14067985
 Q    253 251 187     4.021433118994   105.48345850    77.16774342
 Q    458 253 251     2.801961116326   129.03001996   203.50363519
 Q    459 458 253     1.567447805996    27.38917612   159.52779737
 Q    362 272 248     4.168934584890   101.69746303   305.49880690
 Q    461 362 272     2.826578039612    81.76750460   137.08623650
 Q    462 461 362     1.569610667573    27.06803738   300.25075188
 Q    388 386 202     3.626354416140    79.68327892   295.33118851
 Q    464 388 386     2.843457042457   129.54208442    25.05792520
 Q    465 464 388     1.550612127859    24.92238276   209.34627909
 Q    365 206 194     4.271324533387   127.92052664   127.39536514
 Q    467 365 206     2.792513981605    74.40036651    10.39673555
 Q    468 467 365     1.535685916570    26.34020572   314.77334900
 Q    459 458 253     4.152713488954   104.76673705    24.31290922
 Q    470 459 458     2.997108031407    88.28675906   178.20853768
 Q    471 470 459     1.603597145972    21.89290397    63.98574172
 Q    226 224 115     3.716183799455    80.46299830   144.01779343
 Q    473 226 224     2.947669912634   112.32493604   356.63220020
 Q    474 473 226     1.596119566949    22.59071875   202.18747836
 Q    166 165 164     4.109361448663   103.73165875   100.98927502
 Q    476 166 165     2.854112130758   132.05518930   147.75316283
 Q    476 166 165     1.590179558488   154.86438372   172.30422125
 Q    269 185 157     4.205649088743    60.51481662   238.62444311
 Q    479 269 185     2.991144580811    76.96543841   279.63867645
 Q    479 269 185     1.615246107443    68.25334919   303.38254762
 Q    460 459 458     4.252681610841   104.21589174   184.62303698
 Q    482 460 459     2.957768533376   172.15994968    20.64969953
 Q    483 482 460     1.576761033380    23.07279597    51.97825569
 Q    273 272 248     5.447559646600   140.72941379   179.95325201
 Q    485 273 272     3.053004486450    55.16356933   212.19084689
 Q    485 273 272     1.658335626352    32.33798314   218.87697723
 Q    133 131  78     3.638937428963   118.17494176   111.16134726
 Q    488 133 131     2.879461476525   147.15383479   355.84020527
 Q    488 133 131     1.577213930426   156.97018455    46.92478426
 Q    292 291 290     3.526858818356    89.24370706   104.77002230
 Q    491 292 291     2.897203471679   133.15822230   159.80667660
 Q    492 491 292     1.550612127859    23.16324898   203.98741747
 Q    441 440 411     4.405372753220    80.22017731   247.27963469
 Q    494 441 440     2.863044233409   109.53123986   174.72516416
 Q    495 494 441     1.593208367841    26.63298673   353.88845316
 Q    330 329 216     5.546434732963    83.15456688   179.28590732
 Q    497 330 329     2.940817043088    85.95871390   352.86376146
 Q    498 497 330     1.591302011906    23.18752544   207.12203644
 Q    284 123 122     4.507343463948    83.73585118   156.77054761
 Q    500 284 123     2.959337673478    75.07222552   303.61319146
 Q    500 284 123     1.612147947925    58.08279744   324.51128209
 Q    409 407 248     4.145569881771   134.42010928    45.80918701
 Q    503 409 407     2.932608992909   139.44233449   356.53685858
 Q    504 503 409     1.575401561048    24.80315661   186.33757623
 Q    241 239 140     3.988978667359    96.41527572   287.79263971
 Q    506 241 239     2.931939176371   138.97554548    97.82146641
 Q    506 241 239     1.593992675253   163.31841747    93.32304121
 Q    300 299 158     4.264421496440   168.46107230   235.58463513
 Q    509 300 301     2.944154503020    64.01851274   102.10235296
 Q    509 300 301     1.573814025781    45.58877293   122.04824811
 Q    451 449 190     4.652488855422   100.80155229    10.64555835
 Q    512 451 449     2.777961692520   135.88975699   164.66938969
 Q    513 512 451     1.523194288441    26.58795851   133.50207880
 Q    151 149  82     3.847112984739   124.13949918    89.76803531
 Q    515 151 149     2.902929358341   114.99056715   335.05135399
 Q    515 151 149     1.554866846727   138.45635346   322.79237577
 Q    325 323 105     5.723655721993   105.02739056   122.55382262
 Q    518 325 323     2.902375733971    58.13389535   229.74505523
 Q    519 518 325     1.541835879112    23.63607669   150.37961151
 Q    209 177 176     4.178517371746   121.71074322    84.04331832
 Q    521 209 177     2.924438960920    62.77632217   274.23802069
 Q    522 521 209     1.595783930405    23.97283254   301.97135984
 Q    443 223 222     3.770418028024    99.14229489    14.25385222
 Q    524 443 223     2.857738306972    88.93843873   141.92050979
 Q    524 443 223     1.582638585926    80.83680575   166.88104822
 Q    193 192 191     3.848458705176   109.73496421   238.66345023
 Q    527 193 192     2.723173386110   118.22222437   285.93724966
 Q    527 193 192     1.526473000727   146.97748303   291.23843635
 Q     78  77  33     4.117001610070    92.80469034   230.28046567
 Q    530  78  77     2.849102935320   144.28133578   298.58029102
 Q    531 530  78     1.514730726346    26.43895923   168.95573552
 Q    502 500 284     3.639329947092    88.92234901   122.14952230
 Q    533 502 500     2.867468716999   108.03432119   147.75031608
 Q    533 502 500     1.587594903951   134.77213663   146.03000025
 Q    505 504 503     3.764446398715   109.05564182    97.84444937
 Q    536 505 504     2.676348613063   110.93353609   102.16084674
 Q    536 505 504     1.537661225569   139.73655560   112.87713706
 Q    303 302  99     4.943358862693   166.33500091    77.37965660
 Q    539 303 304     2.787842456806    65.96523640   265.74463003
 Q    540 539 303     1.560712446879    27.12517737   315.77271766
 Q    349 348 347     3.789454580802   118.80016547   198.31020156
 Q    542 349 348     2.937171852607   160.96681806   208.97910247
 Q    542 349 348     1.605043984098   156.87935303   129.57070765
 Q    161 120 119     4.520278633332    44.08398376    95.85148496
 Q    545 161 120     2.754142129907    78.22882028    75.02005781
 Q    546 545 161     1.539981874679    27.40546867   302.14409600
 Q    221 179 147     3.951516304624    42.23355914   155.58866480
 Q    548 221 179     2.871513323070   126.48852435   295.45668364
 Q    549 548 221     1.556817818922    23.91187240   159.54555911
 Q    242  64  62     4.129386723516   146.33972816   269.76693728
 Q    551 242  64     3.015105274650    82.16471834    29.06763196
 Q    551 242  64     1.588044711271    68.00003476     8.02292993
 Q    531 530  78     3.932901008150   151.64804248   273.05861319
 Q    554 531 530     2.882622213469    81.02252673   106.75171260
 Q    555 554 531     1.585231321557    26.23588095   318.62673046
 Q    181 180 179     3.451790536733   118.98874518   254.07345602
 Q    557 181 180     2.885965103018   166.22152454   305.22030550
 Q    558 557 181     1.584329981713    25.11818415   164.36029675
 Q    259 258 257     3.845441780062   108.51720078   222.75686182
 Q    560 259 258     3.059781159932   143.58171862   167.62881901
 Q    561 560 259     1.641017980355    22.70530229   173.08690195
 Q     98  38  24     3.451169748309   109.33950430   273.90692588
 Q    563  98  38     3.022026021744   138.52744136   150.57498304
 Q    564 563  98     1.634039533407    23.18853587   197.12453696
 Q    540 539 303     4.320948786313   149.43654819    59.46998189
 Q    566 540 539     3.004307979676    96.00190653   161.97030332
 Q    567 566 540     1.615577700722    21.89881042    60.17306571
 Q    433 432 431     3.856754654688    87.26688205    94.11255419
 Q    569 433 432     2.705280082837   164.08387830   312.85860180
 Q    570 569 433     1.519438525503    27.33806585   133.03426301
 Q    147 146 110     3.781766473848   100.22507673    88.23859993
 Q    572 147 146     3.080775257652   133.28031998   256.89873570
 Q    572 147 146     1.618007308316   153.28003283   238.60823359
 Q    438 437 325     4.270321148795   111.47300706   344.86320162
 Q    575 438 437     3.064038106839    95.38093107   177.10547273
 Q    576 575 438     1.599695308349    20.65981362   301.15629866
 Q    414 413  80     4.294212934915   150.65636277   275.76567913
 Q    578 414 413     2.968374207978    78.78060709    20.68536714
 Q    578 414 413     1.612147947925    65.03888252     0.05656728
 Q    558 557 559     3.998278249167   127.21353718    76.19802022
 Q    581 558 557     2.791362824985   103.95318044   127.99622752
 Q    582 581 558     1.532193864943    25.43180958    14.45366278
 Q    403 401 324     3.662462809604    86.52175756   321.99604117
 Q    584 403 401     2.819494190023   173.90304112   225.20957830
 Q    585 584 403     1.558078910922    25.73995257   164.58591538
 Q    454 453 452     3.516363474101    88.00758649   120.88332688
 Q    587 454 453     2.979421593537   124.14498508    49.16852451
 Q    588 587 454     1.621314542076    23.81741474   172.72935694
 Q    319 317 240     3.962571411950   104.35350577    87.86201476
 Q    590 319 317     2.930538156169   148.57312059    59.70543268
 Q    590 319 317     1.577779868917   141.97794376    98.67021940
 Q    442 440 411     4.263667761746   112.57656361   181.33058234
 Q    593 442 440     2.866596824139   140.27581156    56.52981686
 Q    594 593 442     1.579363417826    26.10204369   195.50831707
 Q    585 584 586     4.546863292545    82.04546323   271.09491377
 Q    596 585 584     2.684542045943    73.75842745   260.63750855
 Q    596 585 584     1.465482312258   100.58625923   251.99815024
 Q    496 495 494     3.791762682154    99.96025775   227.96499136
 Q    599 496 495     2.951604620447   144.86515075   243.75020744
 Q    599 496 495     1.592087258443   167.84773711   265.99109807
 Q    247 246 245     3.455719607032   144.78148196   169.69843330
 Q    602 247 246     2.866472246367   145.77697862   129.24339674
 Q    603 602 247     1.585231321557    25.49997140   161.31719399
 Q    410 343 341     4.481879052852   149.52142285   348.18482217
 Q    605 410 343     2.796092326923   149.57828442    65.37903331
 Q    605 410 343     1.555785256049   174.84607172   104.14661957
 Q    235 234 233     3.635009916495    92.37687891   104.59150488
 Q    608 235 234     2.966870030256   155.67077103   344.22235122
 Q    608 235 234     1.599025465913   169.61594642   269.69698004

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

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

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

-------------------------------------
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 final002.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    610
Number of basis functions                   ...   3012
Number of shells                            ...   1204
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2676
   # of shells in Aux-J                     ...    940
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.5 sec) Dimension = 1204
Calculating pre-screening integrals (ORCA)  ... done (  0.7 sec) Dimension = 976
Organizing shell pair data                  ... done (  3.1 sec)
Shell pair information
Total number of shell pairs                 ...    725410
Shell pairs after pre-screening             ...    292344
Total number of primitive shell pairs       ...   1020642
Primitive shell pairs kept                  ...    346852
          la=0 lb=0:  77174 shell pairs
          la=1 lb=0:  84070 shell pairs
          la=1 lb=1:  22899 shell pairs
          la=2 lb=0:  43503 shell pairs
          la=2 lb=1:  24819 shell pairs
          la=2 lb=2:   6573 shell pairs
          la=3 lb=0:  17119 shell pairs
          la=3 lb=1:   9961 shell pairs
          la=3 lb=2:   5165 shell pairs
          la=3 lb=3:   1061 shell pairs

Calculating one electron integrals          ... done (  1.5 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   6241.134144886465 Eh

SHARK setup successfully completed in   9.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 409.0 MB


           ************************************************************
           *        Program running with 32 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************
-------------------------------------------------------------------------------
                                 ORCA SCF
-------------------------------------------------------------------------------

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2676
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final002.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  370
 Basis Dimension        Dim             .... 2784
 Nuclear Repulsion      ENuc            ....   6241.1341448865 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 1.343e-06
Time for diagonalization                   ...    1.226 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.492 sec
Total time needed                          ...    2.768 sec

Time for model grid setup =    2.186 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   3.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.9 sec)
  promolecular density results
     # of electrons  =    369.956556908
     EX              =   -321.114867942
     EC              =    -12.662691243
     EX+EC           =   -333.777559186
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.4 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   9.0 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                  ...   475006
Total number of batches                      ...     7602
Average number of points per batch           ...       62
Average number of grid points per atom       ...      779
Time for grid setup =    7.544 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                  ...    60242
Total number of batches                      ...     1171
Average number of points per batch           ...       51
Average number of grid points per atom       ...       99
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                  ...   131109
Total number of batches                      ...     2216
Average number of points per batch           ...       59
Average number of grid points per atom       ...      215
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                  ...   280011
Total number of batches                      ...     4548
Average number of points per batch           ...       61
Average number of grid points per atom       ...      459
UseSFitting                                  ... on

Time for X-Grid setup             =   14.811 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.221 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2912.6912922085   0.000000000000 2.43064858  0.00191624  0.3986087 0.7000
  1  -2914.3357591144  -1.644466905908 1.77054854  0.00138353  0.1520553 0.7000
                               ***Turning on DIIS***
  2  -2914.8594614246  -0.523702310258 0.69951464  0.00084995  0.0363522 0.0000
  3  -2915.8031193104  -0.943657885795 1.65365377  0.00126304  0.0906812 0.0000
  4  -2915.9813637349  -0.178244424495 0.43921253  0.00031712  0.0172917 0.0000
  5  -2915.9873223730  -0.005958638046 0.11831519  0.00008484  0.0049894 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  -2915.98771942  -0.0003970514  0.000195  0.000195  0.014214  0.000018
               *** Restarting incremental Fock matrix formation ***
  7  -2915.98784988  -0.0001304603  0.000086  0.000257  0.056953  0.000069
  8  -2915.98785359  -0.0000037072  0.000063  0.000091  0.011235  0.000017
  9  -2915.98785853  -0.0000049429  0.000017  0.000059  0.013716  0.000018
 10  -2915.98785872  -0.0000001807  0.000014  0.000014  0.005821  0.000004
 11  -2915.98785880  -0.0000000843  0.000004  0.000014  0.002925  0.000005
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -65.260042372 Eh
New exchange energy                            =    -65.260153556 Eh
Exchange energy change after final integration =     -0.000111184 Eh
Total energy after final integration           =  -2915.987969977 Eh
Final COS-X integration done in                =   108.445 sec

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

Total Energy       :        -2915.98796998 Eh          -79348.06664 eV

Components:
Nuclear Repulsion  :         6241.13414489 Eh          169829.89407 eV
Electronic Energy  :        -9157.12211486 Eh         -249177.96071 eV
One Electron Energy:       -16563.05038829 Eh         -450703.51439 eV
Two Electron Energy:         7405.92827342 Eh          201525.55368 eV
Max COSX asymmetry :            0.00002056 Eh               0.00056 eV

Virial components:
Potential Energy   :        -5655.55408021 Eh         -153895.45042 eV
Kinetic Energy     :         2739.56611023 Eh           74547.38378 eV
Virial Ratio       :            2.06439774


DFT components:
N(Alpha)           :      185.000140940101 electrons
N(Beta)            :      185.000140940101 electrons
N(Total)           :      370.000281880203 electrons
E(X)               :     -259.944021201504 Eh       
E(C)               :      -15.014040574222 Eh       
E(XC)              :     -274.958061775726 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    6.5438e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    6.4393e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0554e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.5684e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.2765e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final002.orca.gbw) ****
             **** DENSITY final002.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final002.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final002.orca.gbw) ****
             **** DENSITY final002.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.180288      -521.9222 
   1   2.0000     -19.173103      -521.7267 
   2   2.0000     -19.170438      -521.6541 
   3   2.0000     -19.170081      -521.6444 
   4   2.0000     -19.169284      -521.6227 
   5   2.0000     -19.168915      -521.6127 
   6   2.0000     -19.168619      -521.6046 
   7   2.0000     -19.167782      -521.5819 
   8   2.0000     -19.165163      -521.5106 
   9   2.0000     -19.164955      -521.5049 
  10   2.0000     -19.164892      -521.5032 
  11   2.0000     -19.161026      -521.3980 
  12   2.0000     -19.160950      -521.3960 
  13   2.0000     -19.160584      -521.3860 
  14   2.0000     -19.156057      -521.2628 
  15   2.0000     -19.155358      -521.2438 
  16   2.0000     -19.152613      -521.1691 
  17   2.0000     -19.148865      -521.0671 
  18   2.0000     -19.148246      -521.0503 
  19   2.0000     -19.146103      -520.9920 
  20   2.0000     -19.142415      -520.8916 
  21   2.0000     -19.138485      -520.7847 
  22   2.0000     -19.135670      -520.7081 
  23   2.0000     -19.135315      -520.6984 
  24   2.0000     -19.135106      -520.6927 
  25   2.0000     -19.134584      -520.6785 
  26   2.0000     -19.132867      -520.6318 
  27   2.0000     -19.131112      -520.5840 
  28   2.0000     -19.127397      -520.4829 
  29   2.0000     -19.126135      -520.4486 
  30   2.0000     -19.119062      -520.2561 
  31   2.0000     -19.116287      -520.1806 
  32   2.0000     -19.113432      -520.1029 
  33   2.0000     -19.110661      -520.0275 
  34   2.0000     -10.245756      -278.8012 
  35   2.0000     -10.231421      -278.4111 
  36   2.0000     -10.192454      -277.3508 
  37   2.0000     -10.191407      -277.3223 
  38   2.0000      -1.075097       -29.2549 
  39   2.0000      -1.068907       -29.0864 
  40   2.0000      -1.059424       -28.8284 
  41   2.0000      -1.058913       -28.8145 
  42   2.0000      -1.055068       -28.7099 
  43   2.0000      -1.051806       -28.6211 
  44   2.0000      -1.050387       -28.5825 
  45   2.0000      -1.047566       -28.5057 
  46   2.0000      -1.046188       -28.4682 
  47   2.0000      -1.045715       -28.4553 
  48   2.0000      -1.043934       -28.4069 
  49   2.0000      -1.042347       -28.3637 
  50   2.0000      -1.040709       -28.3191 
  51   2.0000      -1.040409       -28.3110 
  52   2.0000      -1.036697       -28.2100 
  53   2.0000      -1.033285       -28.1171 
  54   2.0000      -1.031423       -28.0665 
  55   2.0000      -1.029859       -28.0239 
  56   2.0000      -1.029355       -28.0102 
  57   2.0000      -1.027910       -27.9709 
  58   2.0000      -1.026983       -27.9456 
  59   2.0000      -1.022308       -27.8184 
  60   2.0000      -1.021106       -27.7857 
  61   2.0000      -1.019124       -27.7318 
  62   2.0000      -1.018666       -27.7193 
  63   2.0000      -1.015115       -27.6227 
  64   2.0000      -1.012410       -27.5491 
  65   2.0000      -1.008405       -27.4401 
  66   2.0000      -1.006868       -27.3983 
  67   2.0000      -1.003930       -27.3183 
  68   2.0000      -1.003764       -27.3138 
  69   2.0000      -1.001805       -27.2605 
  70   2.0000      -0.995892       -27.0996 
  71   2.0000      -0.992955       -27.0197 
  72   2.0000      -0.800556       -21.7842 
  73   2.0000      -0.736518       -20.0417 
  74   2.0000      -0.654914       -17.8211 
  75   2.0000      -0.592485       -16.1223 
  76   2.0000      -0.585301       -15.9268 
  77   2.0000      -0.583161       -15.8686 
  78   2.0000      -0.581391       -15.8205 
  79   2.0000      -0.579080       -15.7576 
  80   2.0000      -0.573585       -15.6080 
  81   2.0000      -0.572679       -15.5834 
  82   2.0000      -0.569197       -15.4886 
  83   2.0000      -0.567440       -15.4408 
  84   2.0000      -0.566487       -15.4149 
  85   2.0000      -0.563922       -15.3451 
  86   2.0000      -0.560225       -15.2445 
  87   2.0000      -0.560007       -15.2386 
  88   2.0000      -0.559548       -15.2261 
  89   2.0000      -0.556642       -15.1470 
  90   2.0000      -0.553296       -15.0559 
  91   2.0000      -0.550870       -14.9899 
  92   2.0000      -0.548813       -14.9340 
  93   2.0000      -0.547935       -14.9101 
  94   2.0000      -0.547172       -14.8893 
  95   2.0000      -0.544940       -14.8286 
  96   2.0000      -0.544153       -14.8072 
  97   2.0000      -0.542119       -14.7518 
  98   2.0000      -0.538751       -14.6602 
  99   2.0000      -0.537021       -14.6131 
 100   2.0000      -0.535810       -14.5801 
 101   2.0000      -0.534461       -14.5434 
 102   2.0000      -0.533286       -14.5114 
 103   2.0000      -0.530857       -14.4454 
 104   2.0000      -0.530620       -14.4389 
 105   2.0000      -0.519190       -14.1279 
 106   2.0000      -0.516107       -14.0440 
 107   2.0000      -0.514755       -14.0072 
 108   2.0000      -0.513206       -13.9650 
 109   2.0000      -0.512248       -13.9390 
 110   2.0000      -0.492239       -13.3945 
 111   2.0000      -0.473594       -12.8872 
 112   2.0000      -0.464043       -12.6272 
 113   2.0000      -0.460451       -12.5295 
 114   2.0000      -0.459709       -12.5093 
 115   2.0000      -0.453872       -12.3505 
 116   2.0000      -0.452799       -12.3213 
 117   2.0000      -0.450973       -12.2716 
 118   2.0000      -0.448108       -12.1936 
 119   2.0000      -0.440449       -11.9852 
 120   2.0000      -0.439353       -11.9554 
 121   2.0000      -0.437413       -11.9026 
 122   2.0000      -0.436008       -11.8644 
 123   2.0000      -0.433693       -11.8014 
 124   2.0000      -0.432430       -11.7670 
 125   2.0000      -0.430984       -11.7277 
 126   2.0000      -0.427989       -11.6462 
 127   2.0000      -0.425857       -11.5882 
 128   2.0000      -0.422881       -11.5072 
 129   2.0000      -0.421992       -11.4830 
 130   2.0000      -0.421418       -11.4674 
 131   2.0000      -0.420036       -11.4298 
 132   2.0000      -0.418798       -11.3961 
 133   2.0000      -0.415737       -11.3128 
 134   2.0000      -0.414997       -11.2926 
 135   2.0000      -0.409694       -11.1483 
 136   2.0000      -0.403110       -10.9692 
 137   2.0000      -0.400872       -10.9083 
 138   2.0000      -0.400246       -10.8913 
 139   2.0000      -0.395945       -10.7742 
 140   2.0000      -0.394441       -10.7333 
 141   2.0000      -0.390758       -10.6331 
 142   2.0000      -0.389039       -10.5863 
 143   2.0000      -0.384853       -10.4724 
 144   2.0000      -0.384109       -10.4521 
 145   2.0000      -0.379186       -10.3182 
 146   2.0000      -0.377800       -10.2805 
 147   2.0000      -0.375372       -10.2144 
 148   2.0000      -0.370141       -10.0721 
 149   2.0000      -0.368635       -10.0311 
 150   2.0000      -0.365352        -9.9417 
 151   2.0000      -0.363426        -9.8893 
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 1484   0.0000       2.788666        75.8835 
 1485   0.0000       2.790678        75.9382 
 1486   0.0000       2.795777        76.0770 
 1487   0.0000       2.803543        76.2883 
 1488   0.0000       2.820075        76.7381 
 1489   0.0000       2.821328        76.7722 
 1490   0.0000       2.825411        76.8833 
 1491   0.0000       2.834872        77.1408 
 1492   0.0000       2.841191        77.3127 
 1493   0.0000       2.855848        77.7116 
 1494   0.0000       2.864073        77.9354 
 1495   0.0000       2.878647        78.3320 
 1496   0.0000       2.887302        78.5675 
 1497   0.0000       2.890572        78.6565 
 1498   0.0000       2.914835        79.3167 
 1499   0.0000       2.922663        79.5297 
 1500   0.0000       2.929053        79.7036 
 1501   0.0000       2.955100        80.4124 
 1502   0.0000       2.971147        80.8490 
 1503   0.0000       2.987599        81.2967 
 1504   0.0000       2.999018        81.6074 
 1505   0.0000       3.007064        81.8264 
 1506   0.0000       3.015386        82.0528 
 1507   0.0000       3.035103        82.5894 
 1508   0.0000       3.048996        82.9674 
 1509   0.0000       3.052108        83.0521 
 1510   0.0000       3.071934        83.5916 
 1511   0.0000       3.085157        83.9514 
 1512   0.0000       3.097334        84.2828 
 1513   0.0000       3.117099        84.8206 
 1514   0.0000       3.121453        84.9391 
 1515   0.0000       3.142063        85.4999 
 1516   0.0000       3.144845        85.5756 
 1517   0.0000       3.153185        85.8025 
 1518   0.0000       3.165222        86.1301 
 1519   0.0000       3.174182        86.3739 
 1520   0.0000       3.188879        86.7738 
 1521   0.0000       3.199471        87.0620 
 1522   0.0000       3.203578        87.1738 
 1523   0.0000       3.214168        87.4620 
 1524   0.0000       3.219588        87.6094 
 1525   0.0000       3.230170        87.8974 
 1526   0.0000       3.243444        88.2586 
 1527   0.0000       3.249450        88.4220 
 1528   0.0000       3.252303        88.4997 
 1529   0.0000       3.259751        88.7023 
 1530   0.0000       3.261379        88.7466 
 1531   0.0000       3.264627        88.8350 
 1532   0.0000       3.271286        89.0162 
 1533   0.0000       3.272000        89.0356 
 1534   0.0000       3.273650        89.0805 
 1535   0.0000       3.277751        89.1921 
 1536   0.0000       3.283593        89.3511 
 1537   0.0000       3.289159        89.5026 
 1538   0.0000       3.291301        89.5608 
 1539   0.0000       3.300006        89.7977 
 1540   0.0000       3.308119        90.0185 
 1541   0.0000       3.311983        90.1236 
 1542   0.0000       3.314785        90.1999 
 1543   0.0000       3.317195        90.2655 
 1544   0.0000       3.324228        90.4568 
 1545   0.0000       3.327182        90.5372 
 1546   0.0000       3.330574        90.6295 
 1547   0.0000       3.333758        90.7162 
 1548   0.0000       3.336831        90.7998 
 1549   0.0000       3.345586        91.0380 
 1550   0.0000       3.349153        91.1351 
 1551   0.0000       3.351814        91.2075 
 1552   0.0000       3.355629        91.3113 
 1553   0.0000       3.357973        91.3751 
 1554   0.0000       3.359980        91.4297 
 1555   0.0000       3.364515        91.5531 
 1556   0.0000       3.367729        91.6406 
 1557   0.0000       3.370227        91.7085 
 1558   0.0000       3.373529        91.7984 
 1559   0.0000       3.377996        91.9200 
 1560   0.0000       3.381406        92.0127 
 1561   0.0000       3.385365        92.1205 
 1562   0.0000       3.388137        92.1959 
 1563   0.0000       3.389434        92.2312 
 1564   0.0000       3.391703        92.2929 
 1565   0.0000       3.394797        92.3771 
 1566   0.0000       3.397705        92.4562 
 1567   0.0000       3.400095        92.5213 
 1568   0.0000       3.403680        92.6188 
 1569   0.0000       3.405286        92.6625 
 1570   0.0000       3.406162        92.6864 
 1571   0.0000       3.408667        92.7545 
 1572   0.0000       3.412153        92.8494 
 1573   0.0000       3.413116        92.8756 
 1574   0.0000       3.416351        92.9636 
 1575   0.0000       3.416934        92.9795 
 1576   0.0000       3.423803        93.1664 
 1577   0.0000       3.427053        93.2548 
 1578   0.0000       3.427358        93.2632 
 1579   0.0000       3.435712        93.4905 
 1580   0.0000       3.438461        93.5653 
 1581   0.0000       3.438956        93.5787 
 1582   0.0000       3.440983        93.6339 
 1583   0.0000       3.443885        93.7129 
 1584   0.0000       3.444960        93.7421 
 1585   0.0000       3.447694        93.8165 
 1586   0.0000       3.450467        93.8920 
 1587   0.0000       3.454735        94.0081 
 1588   0.0000       3.456210        94.0483 
 1589   0.0000       3.458953        94.1229 
 1590   0.0000       3.459865        94.1477 
 1591   0.0000       3.463420        94.2444 
 1592   0.0000       3.466562        94.3300 
 1593   0.0000       3.468421        94.3805 
 1594   0.0000       3.471108        94.4536 
 1595   0.0000       3.472275        94.4854 
 1596   0.0000       3.473903        94.5297 
 1597   0.0000       3.477000        94.6140 
 1598   0.0000       3.477977        94.6406 
 1599   0.0000       3.483337        94.7864 
 1600   0.0000       3.484308        94.8128 
 1601   0.0000       3.486399        94.8697 
 1602   0.0000       3.491268        95.0022 
 1603   0.0000       3.495843        95.1267 
 1604   0.0000       3.497473        95.1711 
 1605   0.0000       3.499265        95.2198 
 1606   0.0000       3.505863        95.3994 
 1607   0.0000       3.512478        95.5794 
 1608   0.0000       3.514468        95.6335 
 1609   0.0000       3.515874        95.6718 
 1610   0.0000       3.520590        95.8001 
 1611   0.0000       3.523498        95.8793 
 1612   0.0000       3.526356        95.9570 
 1613   0.0000       3.528524        96.0160 
 1614   0.0000       3.531362        96.0932 
 1615   0.0000       3.535308        96.2006 
 1616   0.0000       3.538200        96.2793 
 1617   0.0000       3.540435        96.3401 
 1618   0.0000       3.542984        96.4095 
 1619   0.0000       3.547382        96.5292 
 1620   0.0000       3.553283        96.6898 
 1621   0.0000       3.553620        96.6989 
 1622   0.0000       3.556679        96.7822 
 1623   0.0000       3.561996        96.9268 
 1624   0.0000       3.563787        96.9756 
 1625   0.0000       3.566574        97.0514 
 1626   0.0000       3.569373        97.1276 
 1627   0.0000       3.570565        97.1600 
 1628   0.0000       3.577035        97.3361 
 1629   0.0000       3.578676        97.3807 
 1630   0.0000       3.581172        97.4486 
 1631   0.0000       3.587787        97.6286 
 1632   0.0000       3.589055        97.6632 
 1633   0.0000       3.591193        97.7213 
 1634   0.0000       3.592051        97.7447 
 1635   0.0000       3.596982        97.8788 
 1636   0.0000       3.598057        97.9081 
 1637   0.0000       3.601149        97.9922 
 1638   0.0000       3.605559        98.1122 
 1639   0.0000       3.608455        98.1911 
 1640   0.0000       3.609130        98.2094 
 1641   0.0000       3.611141        98.2641 
 1642   0.0000       3.612113        98.2906 
 1643   0.0000       3.614384        98.3524 
 1644   0.0000       3.618218        98.4567 
 1645   0.0000       3.620402        98.5161 
 1646   0.0000       3.622252        98.5665 
 1647   0.0000       3.625512        98.6552 
 1648   0.0000       3.628072        98.7249 
 1649   0.0000       3.630196        98.7827 
 1650   0.0000       3.632749        98.8521 
 1651   0.0000       3.634784        98.9075 
 1652   0.0000       3.637511        98.9817 
 1653   0.0000       3.640971        99.0758 
 1654   0.0000       3.647892        99.2642 
 1655   0.0000       3.648618        99.2839 
 1656   0.0000       3.651620        99.3656 
 1657   0.0000       3.655316        99.4662 
 1658   0.0000       3.657966        99.5383 
 1659   0.0000       3.659869        99.5901 
 1660   0.0000       3.661933        99.6463 
 1661   0.0000       3.663970        99.7017 
 1662   0.0000       3.667289        99.7920 
 1663   0.0000       3.670300        99.8739 
 1664   0.0000       3.671473        99.9059 
 1665   0.0000       3.673666        99.9655 
 1666   0.0000       3.675228       100.0080 
 1667   0.0000       3.678419       100.0949 
 1668   0.0000       3.679917       100.1356 
 1669   0.0000       3.684838       100.2695 
 1670   0.0000       3.688350       100.3651 
 1671   0.0000       3.688820       100.3779 
 1672   0.0000       3.693583       100.5075 
 1673   0.0000       3.695287       100.5539 
 1674   0.0000       3.698763       100.6485 
 1675   0.0000       3.700070       100.6840 
 1676   0.0000       3.705207       100.8238 
 1677   0.0000       3.706622       100.8623 
 1678   0.0000       3.708926       100.9250 
 1679   0.0000       3.712480       101.0217 
 1680   0.0000       3.712580       101.0244 
 1681   0.0000       3.714608       101.0796 
 1682   0.0000       3.718930       101.1972 
 1683   0.0000       3.720906       101.2510 
 1684   0.0000       3.723041       101.3091 
 1685   0.0000       3.726069       101.3915 
 1686   0.0000       3.726502       101.4033 
 1687   0.0000       3.728872       101.4678 
 1688   0.0000       3.734449       101.6195 
 1689   0.0000       3.735602       101.6509 
 1690   0.0000       3.737757       101.7095 
 1691   0.0000       3.741972       101.8242 
 1692   0.0000       3.743497       101.8657 
 1693   0.0000       3.745015       101.9070 
 1694   0.0000       3.748427       101.9999 
 1695   0.0000       3.751739       102.0900 
 1696   0.0000       3.753366       102.1343 
 1697   0.0000       3.756790       102.2274 
 1698   0.0000       3.761342       102.3513 
 1699   0.0000       3.763005       102.3966 
 1700   0.0000       3.765208       102.4565 
 1701   0.0000       3.768154       102.5367 
 1702   0.0000       3.769778       102.5809 
 1703   0.0000       3.774892       102.7200 
 1704   0.0000       3.778927       102.8298 
 1705   0.0000       3.781886       102.9103 
 1706   0.0000       3.784653       102.9857 
 1707   0.0000       3.789487       103.1172 
 1708   0.0000       3.790136       103.1349 
 1709   0.0000       3.793582       103.2286 
 1710   0.0000       3.794304       103.2483 
 1711   0.0000       3.797945       103.3473 
 1712   0.0000       3.799920       103.4011 
 1713   0.0000       3.804230       103.5184 
 1714   0.0000       3.804800       103.5339 
 1715   0.0000       3.805918       103.5643 
 1716   0.0000       3.811336       103.7117 
 1717   0.0000       3.813563       103.7723 
 1718   0.0000       3.815494       103.8249 
 1719   0.0000       3.817520       103.8800 
 1720   0.0000       3.823561       104.0444 
 1721   0.0000       3.824752       104.0768 
 1722   0.0000       3.826341       104.1200 
 1723   0.0000       3.830806       104.2415 
 1724   0.0000       3.832514       104.2880 
 1725   0.0000       3.834994       104.3555 
 1726   0.0000       3.837918       104.4351 
 1727   0.0000       3.840024       104.4924 
 1728   0.0000       3.843144       104.5773 
 1729   0.0000       3.844976       104.6271 
 1730   0.0000       3.847606       104.6987 
 1731   0.0000       3.851144       104.7950 
 1732   0.0000       3.852033       104.8191 
 1733   0.0000       3.853677       104.8639 
 1734   0.0000       3.858801       105.0033 
 1735   0.0000       3.859222       105.0148 
 1736   0.0000       3.860484       105.0491 
 1737   0.0000       3.865438       105.1839 
 1738   0.0000       3.868754       105.2741 
 1739   0.0000       3.870637       105.3254 
 1740   0.0000       3.873334       105.3988 
 1741   0.0000       3.874665       105.4350 
 1742   0.0000       3.876462       105.4839 
 1743   0.0000       3.877315       105.5071 
 1744   0.0000       3.878915       105.5507 
 1745   0.0000       3.882399       105.6454 
 1746   0.0000       3.887402       105.7816 
 1747   0.0000       3.889057       105.8266 
 1748   0.0000       3.890430       105.8640 
 1749   0.0000       3.894776       105.9822 
 1750   0.0000       3.896235       106.0219 
 1751   0.0000       3.896985       106.0423 
 1752   0.0000       3.900016       106.1248 
 1753   0.0000       3.904497       106.2468 
 1754   0.0000       3.906760       106.3084 
 1755   0.0000       3.908174       106.3468 
 1756   0.0000       3.910703       106.4156 
 1757   0.0000       3.911622       106.4407 
 1758   0.0000       3.913824       106.5006 
 1759   0.0000       3.918084       106.6165 
 1760   0.0000       3.920790       106.6901 
 1761   0.0000       3.923079       106.7524 
 1762   0.0000       3.924762       106.7982 
 1763   0.0000       3.929914       106.9384 
 1764   0.0000       3.931832       106.9906 
 1765   0.0000       3.933575       107.0380 
 1766   0.0000       3.936963       107.1302 
 1767   0.0000       3.938686       107.1771 
 1768   0.0000       3.938898       107.1829 
 1769   0.0000       3.941290       107.2479 
 1770   0.0000       3.944486       107.3349 
 1771   0.0000       3.947359       107.4131 
 1772   0.0000       3.948186       107.4356 
 1773   0.0000       3.950193       107.4902 
 1774   0.0000       3.951154       107.5164 
 1775   0.0000       3.953733       107.5866 
 1776   0.0000       3.956384       107.6587 
 1777   0.0000       3.958393       107.7134 
 1778   0.0000       3.958705       107.7218 
 1779   0.0000       3.959555       107.7450 
 1780   0.0000       3.962697       107.8305 
 1781   0.0000       3.964883       107.8899 
 1782   0.0000       3.966959       107.9464 
 1783   0.0000       3.969826       108.0245 
 1784   0.0000       3.970642       108.0467 
 1785   0.0000       3.972850       108.1067 
 1786   0.0000       3.975949       108.1911 
 1787   0.0000       3.977285       108.2274 
 1788   0.0000       3.978031       108.2477 
 1789   0.0000       3.978610       108.2635 
 1790   0.0000       3.981753       108.3490 
 1791   0.0000       3.983309       108.3914 
 1792   0.0000       3.984681       108.4287 
 1793   0.0000       3.985449       108.4496 
 1794   0.0000       3.989751       108.5666 
 1795   0.0000       3.993655       108.6729 
 1796   0.0000       3.995593       108.7256 
 1797   0.0000       3.996035       108.7376 
 1798   0.0000       3.997580       108.7797 
 1799   0.0000       4.000394       108.8563 
 1800   0.0000       4.002765       108.9208 
 1801   0.0000       4.005858       109.0050 
 1802   0.0000       4.008727       109.0830 
 1803   0.0000       4.009984       109.1172 
 1804   0.0000       4.010489       109.1310 
 1805   0.0000       4.011236       109.1513 
 1806   0.0000       4.013964       109.2255 
 1807   0.0000       4.016954       109.3069 
 1808   0.0000       4.018924       109.3605 
 1809   0.0000       4.019894       109.3869 
 1810   0.0000       4.025821       109.5482 
 1811   0.0000       4.026872       109.5768 
 1812   0.0000       4.029485       109.6479 
 1813   0.0000       4.031728       109.7089 
 1814   0.0000       4.033890       109.7677 
 1815   0.0000       4.034458       109.7832 
 1816   0.0000       4.035964       109.8242 
 1817   0.0000       4.037377       109.8626 
 1818   0.0000       4.040424       109.9455 
 1819   0.0000       4.042002       109.9885 
 1820   0.0000       4.044331       110.0518 
 1821   0.0000       4.045523       110.0843 
 1822   0.0000       4.048903       110.1763 
 1823   0.0000       4.049817       110.2011 
 1824   0.0000       4.050353       110.2157 
 1825   0.0000       4.052774       110.2816 
 1826   0.0000       4.054581       110.3308 
 1827   0.0000       4.056586       110.3853 
 1828   0.0000       4.059871       110.4747 
 1829   0.0000       4.060552       110.4932 
 1830   0.0000       4.060848       110.5013 
 1831   0.0000       4.062875       110.5564 
 1832   0.0000       4.064113       110.5901 
 1833   0.0000       4.066207       110.6471 
 1834   0.0000       4.068673       110.7142 
 1835   0.0000       4.070612       110.7670 
 1836   0.0000       4.071213       110.7833 
 1837   0.0000       4.075511       110.9003 
 1838   0.0000       4.076234       110.9200 
 1839   0.0000       4.078917       110.9930 
 1840   0.0000       4.081498       111.0632 
 1841   0.0000       4.083539       111.1188 
 1842   0.0000       4.084591       111.1474 
 1843   0.0000       4.087674       111.2313 
 1844   0.0000       4.088445       111.2523 
 1845   0.0000       4.089467       111.2800 
 1846   0.0000       4.091835       111.3445 
 1847   0.0000       4.093467       111.3889 
 1848   0.0000       4.094837       111.4262 
 1849   0.0000       4.096257       111.4648 
 1850   0.0000       4.099227       111.5456 
 1851   0.0000       4.100338       111.5759 
 1852   0.0000       4.104890       111.6997 
 1853   0.0000       4.105540       111.7174 
 1854   0.0000       4.109852       111.8348 
 1855   0.0000       4.113906       111.9451 
 1856   0.0000       4.114839       111.9705 
 1857   0.0000       4.117058       112.0308 
 1858   0.0000       4.117483       112.0424 
 1859   0.0000       4.119389       112.0943 
 1860   0.0000       4.122653       112.1831 
 1861   0.0000       4.124739       112.2398 
 1862   0.0000       4.127906       112.3260 
 1863   0.0000       4.130026       112.3837 
 1864   0.0000       4.132676       112.4558 
 1865   0.0000       4.134653       112.5096 
 1866   0.0000       4.137952       112.5994 
 1867   0.0000       4.140449       112.6673 
 1868   0.0000       4.142146       112.7135 
 1869   0.0000       4.145133       112.7948 
 1870   0.0000       4.145509       112.8050 
 1871   0.0000       4.149755       112.9206 
 1872   0.0000       4.151804       112.9763 
 1873   0.0000       4.152982       113.0084 
 1874   0.0000       4.154694       113.0550 
 1875   0.0000       4.157657       113.1356 
 1876   0.0000       4.160083       113.2016 
 1877   0.0000       4.164694       113.3271 
 1878   0.0000       4.165900       113.3599 
 1879   0.0000       4.169985       113.4711 
 1880   0.0000       4.170483       113.4846 
 1881   0.0000       4.172097       113.5285 
 1882   0.0000       4.177452       113.6742 
 1883   0.0000       4.177629       113.6791 
 1884   0.0000       4.179759       113.7370 
 1885   0.0000       4.181256       113.7778 
 1886   0.0000       4.183702       113.8443 
 1887   0.0000       4.187067       113.9359 
 1888   0.0000       4.190860       114.0391 
 1889   0.0000       4.193124       114.1007 
 1890   0.0000       4.194699       114.1436 
 1891   0.0000       4.198103       114.2362 
 1892   0.0000       4.199703       114.2797 
 1893   0.0000       4.202376       114.3525 
 1894   0.0000       4.203673       114.3878 
 1895   0.0000       4.205353       114.4335 
 1896   0.0000       4.207374       114.4885 
 1897   0.0000       4.208582       114.5213 
 1898   0.0000       4.212435       114.6262 
 1899   0.0000       4.214048       114.6701 
 1900   0.0000       4.215189       114.7011 
 1901   0.0000       4.217366       114.7604 
 1902   0.0000       4.218447       114.7898 
 1903   0.0000       4.221788       114.8807 
 1904   0.0000       4.224327       114.9498 
 1905   0.0000       4.225662       114.9861 
 1906   0.0000       4.229043       115.0781 
 1907   0.0000       4.234391       115.2236 
 1908   0.0000       4.235569       115.2557 
 1909   0.0000       4.237816       115.3168 
 1910   0.0000       4.240542       115.3910 
 1911   0.0000       4.242193       115.4359 
 1912   0.0000       4.245341       115.5216 
 1913   0.0000       4.250883       115.6724 
 1914   0.0000       4.254696       115.7762 
 1915   0.0000       4.257494       115.8523 
 1916   0.0000       4.261418       115.9591 
 1917   0.0000       4.262513       115.9889 
 1918   0.0000       4.266225       116.0899 
 1919   0.0000       4.267592       116.1271 
 1920   0.0000       4.269065       116.1672 
 1921   0.0000       4.271739       116.2399 
 1922   0.0000       4.277795       116.4047 
 1923   0.0000       4.278673       116.4286 
 1924   0.0000       4.280048       116.4660 
 1925   0.0000       4.284500       116.5872 
 1926   0.0000       4.287573       116.6708 
 1927   0.0000       4.290305       116.7451 
 1928   0.0000       4.290704       116.7560 
 1929   0.0000       4.293563       116.8338 
 1930   0.0000       4.295241       116.8795 
 1931   0.0000       4.298332       116.9636 
 1932   0.0000       4.300021       117.0095 
 1933   0.0000       4.303234       117.0970 
 1934   0.0000       4.304468       117.1305 
 1935   0.0000       4.311092       117.3108 
 1936   0.0000       4.313087       117.3651 
 1937   0.0000       4.319336       117.5351 
 1938   0.0000       4.322220       117.6136 
 1939   0.0000       4.323342       117.6441 
 1940   0.0000       4.329570       117.8136 
 1941   0.0000       4.333168       117.9115 
 1942   0.0000       4.336456       118.0010 
 1943   0.0000       4.338862       118.0664 
 1944   0.0000       4.341360       118.1344 
 1945   0.0000       4.344128       118.2097 
 1946   0.0000       4.351783       118.4180 
 1947   0.0000       4.352562       118.4392 
 1948   0.0000       4.354241       118.4849 
 1949   0.0000       4.358298       118.5953 
 1950   0.0000       4.359668       118.6326 
 1951   0.0000       4.360434       118.6534 
 1952   0.0000       4.367152       118.8362 
 1953   0.0000       4.371369       118.9510 
 1954   0.0000       4.372208       118.9738 
 1955   0.0000       4.379550       119.1736 
 1956   0.0000       4.384139       119.2985 
 1957   0.0000       4.387550       119.3913 
 1958   0.0000       4.391309       119.4936 
 1959   0.0000       4.396561       119.6365 
 1960   0.0000       4.398484       119.6888 
 1961   0.0000       4.400289       119.7379 
 1962   0.0000       4.403148       119.8157 
 1963   0.0000       4.407659       119.9385 
 1964   0.0000       4.412462       120.0692 
 1965   0.0000       4.415154       120.1424 
 1966   0.0000       4.419287       120.2549 
 1967   0.0000       4.423639       120.3733 
 1968   0.0000       4.427892       120.4891 
 1969   0.0000       4.432745       120.6211 
 1970   0.0000       4.437510       120.7508 
 1971   0.0000       4.439867       120.8149 
 1972   0.0000       4.443810       120.9222 
 1973   0.0000       4.449375       121.0737 
 1974   0.0000       4.458766       121.3292 
 1975   0.0000       4.460073       121.3648 
 1976   0.0000       4.465087       121.5012 
 1977   0.0000       4.468136       121.5842 
 1978   0.0000       4.470092       121.6374 
 1979   0.0000       4.474739       121.7638 
 1980   0.0000       4.479961       121.9059 
 1981   0.0000       4.481524       121.9485 
 1982   0.0000       4.485570       122.0586 
 1983   0.0000       4.490264       122.1863 
 1984   0.0000       4.493209       122.2664 
 1985   0.0000       4.497389       122.3802 
 1986   0.0000       4.499095       122.4266 
 1987   0.0000       4.503729       122.5527 
 1988   0.0000       4.509752       122.7166 
 1989   0.0000       4.510753       122.7438 
 1990   0.0000       4.519508       122.9821 
 1991   0.0000       4.522728       123.0697 
 1992   0.0000       4.534855       123.3997 
 1993   0.0000       4.539447       123.5246 
 1994   0.0000       4.540890       123.5639 
 1995   0.0000       4.543275       123.6288 
 1996   0.0000       4.545458       123.6882 
 1997   0.0000       4.552079       123.8684 
 1998   0.0000       4.559257       124.0637 
 1999   0.0000       4.565186       124.2250 
 2000   0.0000       4.565818       124.2422 
 2001   0.0000       4.568600       124.3179 
 2002   0.0000       4.574055       124.4664 
 2003   0.0000       4.578832       124.5963 
 2004   0.0000       4.585135       124.7679 
 2005   0.0000       4.588815       124.8680 
 2006   0.0000       4.590428       124.9119 
 2007   0.0000       4.596093       125.0661 
 2008   0.0000       4.602449       125.2390 
 2009   0.0000       4.607177       125.3677 
 2010   0.0000       4.613741       125.5463 
 2011   0.0000       4.615150       125.5846 
 2012   0.0000       4.620472       125.7294 
 2013   0.0000       4.625605       125.8691 
 2014   0.0000       4.627715       125.9265 
 2015   0.0000       4.631272       126.0233 
 2016   0.0000       4.636174       126.1567 
 2017   0.0000       4.641136       126.2917 
 2018   0.0000       4.643781       126.3637 
 2019   0.0000       4.646736       126.4441 
 2020   0.0000       4.653978       126.6412 
 2021   0.0000       4.658189       126.7558 
 2022   0.0000       4.665499       126.9547 
 2023   0.0000       4.672042       127.1327 
 2024   0.0000       4.678588       127.3109 
 2025   0.0000       4.681721       127.3961 
 2026   0.0000       4.683128       127.4344 
 2027   0.0000       4.687577       127.5554 
 2028   0.0000       4.689056       127.5957 
 2029   0.0000       4.691045       127.6498 
 2030   0.0000       4.697558       127.8271 
 2031   0.0000       4.700817       127.9157 
 2032   0.0000       4.703705       127.9943 
 2033   0.0000       4.709517       128.1525 
 2034   0.0000       4.711696       128.2118 
 2035   0.0000       4.713923       128.2724 
 2036   0.0000       4.718727       128.4031 
 2037   0.0000       4.720157       128.4420 
 2038   0.0000       4.723228       128.5256 
 2039   0.0000       4.724349       128.5561 
 2040   0.0000       4.728859       128.6788 
 2041   0.0000       4.729871       128.7063 
 2042   0.0000       4.732727       128.7840 
 2043   0.0000       4.734893       128.8430 
 2044   0.0000       4.738593       128.9437 
 2045   0.0000       4.740323       128.9907 
 2046   0.0000       4.744117       129.0940 
 2047   0.0000       4.744857       129.1141 
 2048   0.0000       4.747232       129.1787 
 2049   0.0000       4.748822       129.2220 
 2050   0.0000       4.753788       129.3571 
 2051   0.0000       4.755831       129.4127 
 2052   0.0000       4.757868       129.4682 
 2053   0.0000       4.759643       129.5165 
 2054   0.0000       4.764420       129.6465 
 2055   0.0000       4.768099       129.7466 
 2056   0.0000       4.771291       129.8334 
 2057   0.0000       4.771733       129.8455 
 2058   0.0000       4.775204       129.9399 
 2059   0.0000       4.777571       130.0043 
 2060   0.0000       4.778860       130.0394 
 2061   0.0000       4.784261       130.1864 
 2062   0.0000       4.785749       130.2268 
 2063   0.0000       4.787065       130.2627 
 2064   0.0000       4.790520       130.3567 
 2065   0.0000       4.793450       130.4364 
 2066   0.0000       4.794803       130.4732 
 2067   0.0000       4.796641       130.5232 
 2068   0.0000       4.799325       130.5963 
 2069   0.0000       4.803032       130.6971 
 2070   0.0000       4.804493       130.7369 
 2071   0.0000       4.806777       130.7990 
 2072   0.0000       4.809983       130.8863 
 2073   0.0000       4.811217       130.9199 
 2074   0.0000       4.813702       130.9875 
 2075   0.0000       4.818368       131.1145 
 2076   0.0000       4.820662       131.1769 
 2077   0.0000       4.822725       131.2330 
 2078   0.0000       4.826318       131.3308 
 2079   0.0000       4.827434       131.3612 
 2080   0.0000       4.829390       131.4144 
 2081   0.0000       4.832831       131.5080 
 2082   0.0000       4.835402       131.5780 
 2083   0.0000       4.836195       131.5996 
 2084   0.0000       4.843306       131.7931 
 2085   0.0000       4.844405       131.8230 
 2086   0.0000       4.847810       131.9156 
 2087   0.0000       4.848701       131.9399 
 2088   0.0000       4.849173       131.9527 
 2089   0.0000       4.853458       132.0693 
 2090   0.0000       4.856660       132.1564 
 2091   0.0000       4.864086       132.3585 
 2092   0.0000       4.865254       132.3903 
 2093   0.0000       4.871009       132.5469 
 2094   0.0000       4.872856       132.5971 
 2095   0.0000       4.874937       132.6538 
 2096   0.0000       4.880290       132.7995 
 2097   0.0000       4.881509       132.8326 
 2098   0.0000       4.885004       132.9277 
 2099   0.0000       4.887565       132.9974 
 2100   0.0000       4.888828       133.0318 
 2101   0.0000       4.890479       133.0767 
 2102   0.0000       4.891815       133.1130 
 2103   0.0000       4.894923       133.1976 
 2104   0.0000       4.898719       133.3009 
 2105   0.0000       4.902541       133.4049 
 2106   0.0000       4.904759       133.4653 
 2107   0.0000       4.907861       133.5497 
 2108   0.0000       4.913265       133.6967 
 2109   0.0000       4.913958       133.7156 
 2110   0.0000       4.918829       133.8481 
 2111   0.0000       4.921970       133.9336 
 2112   0.0000       4.923491       133.9750 
 2113   0.0000       4.929772       134.1459 
 2114   0.0000       4.931104       134.1822 
 2115   0.0000       4.935696       134.3071 
 2116   0.0000       4.938614       134.3865 
 2117   0.0000       4.941932       134.4768 
 2118   0.0000       4.945697       134.5793 
 2119   0.0000       4.947774       134.6358 
 2120   0.0000       4.948938       134.6674 
 2121   0.0000       4.951889       134.7477 
 2122   0.0000       4.956460       134.8721 
 2123   0.0000       4.959682       134.9598 
 2124   0.0000       4.961030       134.9965 
 2125   0.0000       4.964487       135.0905 
 2126   0.0000       4.966560       135.1470 
 2127   0.0000       4.969623       135.2303 
 2128   0.0000       4.972941       135.3206 
 2129   0.0000       4.975957       135.4027 
 2130   0.0000       4.979063       135.4872 
 2131   0.0000       4.983120       135.5976 
 2132   0.0000       4.984425       135.6331 
 2133   0.0000       4.988842       135.7533 
 2134   0.0000       4.994921       135.9187 
 2135   0.0000       4.996877       135.9719 
 2136   0.0000       5.000081       136.0591 
 2137   0.0000       5.000796       136.0786 
 2138   0.0000       5.002798       136.1330 
 2139   0.0000       5.003584       136.1544 
 2140   0.0000       5.010196       136.3344 
 2141   0.0000       5.017250       136.5263 
 2142   0.0000       5.018307       136.5551 
 2143   0.0000       5.021784       136.6497 
 2144   0.0000       5.024948       136.7358 
 2145   0.0000       5.027690       136.8104 
 2146   0.0000       5.030283       136.8810 
 2147   0.0000       5.032344       136.9370 
 2148   0.0000       5.039666       137.1363 
 2149   0.0000       5.043469       137.2398 
 2150   0.0000       5.044505       137.2680 
 2151   0.0000       5.049362       137.4001 
 2152   0.0000       5.054298       137.5344 
 2153   0.0000       5.057720       137.6276 
 2154   0.0000       5.060592       137.7057 
 2155   0.0000       5.062459       137.7565 
 2156   0.0000       5.064114       137.8015 
 2157   0.0000       5.065176       137.8305 
 2158   0.0000       5.069330       137.9435 
 2159   0.0000       5.075366       138.1077 
 2160   0.0000       5.077899       138.1767 
 2161   0.0000       5.081552       138.2761 
 2162   0.0000       5.083959       138.3416 
 2163   0.0000       5.089994       138.5058 
 2164   0.0000       5.094050       138.6161 
 2165   0.0000       5.097493       138.7098 
 2166   0.0000       5.098065       138.7254 
 2167   0.0000       5.099676       138.7692 
 2168   0.0000       5.107388       138.9791 
 2169   0.0000       5.109787       139.0444 
 2170   0.0000       5.112827       139.1271 
 2171   0.0000       5.114201       139.1645 
 2172   0.0000       5.120107       139.3252 
 2173   0.0000       5.126933       139.5109 
 2174   0.0000       5.129306       139.5755 
 2175   0.0000       5.131087       139.6240 
 2176   0.0000       5.138325       139.8209 
 2177   0.0000       5.144648       139.9930 
 2178   0.0000       5.148172       140.0889 
 2179   0.0000       5.151683       140.1844 
 2180   0.0000       5.155117       140.2779 
 2181   0.0000       5.159726       140.4033 
 2182   0.0000       5.166094       140.5766 
 2183   0.0000       5.171132       140.7137 
 2184   0.0000       5.173420       140.7759 
 2185   0.0000       5.178957       140.9266 
 2186   0.0000       5.182421       141.0208 
 2187   0.0000       5.187943       141.1711 
 2188   0.0000       5.192513       141.2955 
 2189   0.0000       5.194089       141.3384 
 2190   0.0000       5.202400       141.5645 
 2191   0.0000       5.205535       141.6498 
 2192   0.0000       5.207690       141.7084 
 2193   0.0000       5.215875       141.9312 
 2194   0.0000       5.221375       142.0808 
 2195   0.0000       5.222191       142.1030 
 2196   0.0000       5.225328       142.1884 
 2197   0.0000       5.233566       142.4126 
 2198   0.0000       5.242109       142.6450 
 2199   0.0000       5.248304       142.8136 
 2200   0.0000       5.255991       143.0228 
 2201   0.0000       5.256747       143.0434 
 2202   0.0000       5.263194       143.2188 
 2203   0.0000       5.268310       143.3580 
 2204   0.0000       5.276192       143.5725 
 2205   0.0000       5.278886       143.6458 
 2206   0.0000       5.281287       143.7111 
 2207   0.0000       5.293005       144.0300 
 2208   0.0000       5.295527       144.0986 
 2209   0.0000       5.302118       144.2780 
 2210   0.0000       5.306011       144.3839 
 2211   0.0000       5.308589       144.4540 
 2212   0.0000       5.315024       144.6292 
 2213   0.0000       5.317355       144.6926 
 2214   0.0000       5.322281       144.8266 
 2215   0.0000       5.331460       145.0764 
 2216   0.0000       5.339518       145.2957 
 2217   0.0000       5.343955       145.4164 
 2218   0.0000       5.348104       145.5293 
 2219   0.0000       5.352043       145.6365 
 2220   0.0000       5.357164       145.7759 
 2221   0.0000       5.362499       145.9210 
 2222   0.0000       5.372228       146.1858 
 2223   0.0000       5.379505       146.3838 
 2224   0.0000       5.382896       146.4761 
 2225   0.0000       5.384330       146.5151 
 2226   0.0000       5.395885       146.8295 
 2227   0.0000       5.408170       147.1638 
 2228   0.0000       5.418260       147.4383 
 2229   0.0000       5.419395       147.4692 
 2230   0.0000       5.426573       147.6645 
 2231   0.0000       5.429557       147.7458 
 2232   0.0000       5.442154       148.0885 
 2233   0.0000       5.452091       148.3589 
 2234   0.0000       5.459936       148.5724 
 2235   0.0000       5.473076       148.9300 
 2236   0.0000       5.491756       149.4383 
 2237   0.0000       5.497239       149.5875 
 2238   0.0000       5.507386       149.8636 
 2239   0.0000       5.509797       149.9292 
 2240   0.0000       5.515286       150.0786 
 2241   0.0000       5.527749       150.4177 
 2242   0.0000       5.539264       150.7310 
 2243   0.0000       5.543756       150.8533 
 2244   0.0000       5.553518       151.1189 
 2245   0.0000       5.556758       151.2071 
 2246   0.0000       5.563296       151.3850 
 2247   0.0000       5.569406       151.5512 
 2248   0.0000       5.582638       151.9113 
 2249   0.0000       5.593854       152.2165 
 2250   0.0000       5.598877       152.3532 
 2251   0.0000       5.629631       153.1900 
 2252   0.0000       5.632023       153.2551 
 2253   0.0000       5.638330       153.4268 
 2254   0.0000       5.660964       154.0427 
 2255   0.0000       5.669664       154.2794 
 2256   0.0000       5.676008       154.4520 
 2257   0.0000       5.694203       154.9472 
 2258   0.0000       5.702080       155.1615 
 2259   0.0000       5.724053       155.7594 
 2260   0.0000       5.725746       155.8055 
 2261   0.0000       5.727584       155.8555 
 2262   0.0000       5.738097       156.1416 
 2263   0.0000       5.744909       156.3269 
 2264   0.0000       5.752182       156.5248 
 2265   0.0000       5.754947       156.6001 
 2266   0.0000       5.763643       156.8367 
 2267   0.0000       5.764189       156.8515 
 2268   0.0000       5.767112       156.9311 
 2269   0.0000       5.768329       156.9642 
 2270   0.0000       5.778119       157.2306 
 2271   0.0000       5.786473       157.4579 
 2272   0.0000       5.790402       157.5648 
 2273   0.0000       5.798247       157.7783 
 2274   0.0000       5.813322       158.1885 
 2275   0.0000       5.823343       158.4612 
 2276   0.0000       5.844379       159.0336 
 2277   0.0000       5.846410       159.0889 
 2278   0.0000       5.860368       159.4687 
 2279   0.0000       5.867847       159.6722 
 2280   0.0000       5.872768       159.8061 
 2281   0.0000       5.879040       159.9768 
 2282   0.0000       5.886947       160.1920 
 2283   0.0000       5.897414       160.4768 
 2284   0.0000       5.899300       160.5281 
 2285   0.0000       5.911832       160.8691 
 2286   0.0000       5.915843       160.9783 
 2287   0.0000       5.934712       161.4917 
 2288   0.0000       5.939472       161.6212 
 2289   0.0000       5.945306       161.7800 
 2290   0.0000       5.960196       162.1852 
 2291   0.0000       5.962213       162.2401 
 2292   0.0000       5.963674       162.2798 
 2293   0.0000       5.966389       162.3537 
 2294   0.0000       5.970401       162.4629 
 2295   0.0000       5.973032       162.5345 
 2296   0.0000       5.987501       162.9282 
 2297   0.0000       5.989195       162.9743 
 2298   0.0000       5.998177       163.2187 
 2299   0.0000       6.001045       163.2967 
 2300   0.0000       6.002513       163.3367 
 2301   0.0000       6.014140       163.6531 
 2302   0.0000       6.015036       163.6774 
 2303   0.0000       6.023002       163.8942 
 2304   0.0000       6.024370       163.9314 
 2305   0.0000       6.028024       164.0309 
 2306   0.0000       6.031910       164.1366 
 2307   0.0000       6.034899       164.2179 
 2308   0.0000       6.037751       164.2956 
 2309   0.0000       6.043459       164.4509 
 2310   0.0000       6.045037       164.4938 
 2311   0.0000       6.051514       164.6701 
 2312   0.0000       6.053663       164.7285 
 2313   0.0000       6.059400       164.8847 
 2314   0.0000       6.062095       164.9580 
 2315   0.0000       6.066811       165.0863 
 2316   0.0000       6.069346       165.1553 
 2317   0.0000       6.072132       165.2311 
 2318   0.0000       6.075344       165.3185 
 2319   0.0000       6.078913       165.4156 
 2320   0.0000       6.081393       165.4831 
 2321   0.0000       6.085424       165.5928 
 2322   0.0000       6.091032       165.7454 
 2323   0.0000       6.091265       165.7517 
 2324   0.0000       6.094468       165.8389 
 2325   0.0000       6.097707       165.9270 
 2326   0.0000       6.100773       166.0105 
 2327   0.0000       6.108642       166.2246 
 2328   0.0000       6.112177       166.3208 
 2329   0.0000       6.121051       166.5623 
 2330   0.0000       6.126523       166.7112 
 2331   0.0000       6.129244       166.7852 
 2332   0.0000       6.135327       166.9507 
 2333   0.0000       6.136223       166.9751 
 2334   0.0000       6.141910       167.1299 
 2335   0.0000       6.148589       167.3116 
 2336   0.0000       6.154250       167.4657 
 2337   0.0000       6.156803       167.5351 
 2338   0.0000       6.168560       167.8551 
 2339   0.0000       6.179290       168.1470 
 2340   0.0000       6.181446       168.2057 
 2341   0.0000       6.188336       168.3932 
 2342   0.0000       6.191507       168.4795 
 2343   0.0000       6.193218       168.5260 
 2344   0.0000       6.196076       168.6038 
 2345   0.0000       6.205883       168.8707 
 2346   0.0000       6.208120       168.9315 
 2347   0.0000       6.212822       169.0595 
 2348   0.0000       6.218688       169.2191 
 2349   0.0000       6.223374       169.3466 
 2350   0.0000       6.227521       169.4595 
 2351   0.0000       6.231719       169.5737 
 2352   0.0000       6.243369       169.8907 
 2353   0.0000       6.247807       170.0115 
 2354   0.0000       6.253916       170.1777 
 2355   0.0000       6.255329       170.2162 
 2356   0.0000       6.258805       170.3108 
 2357   0.0000       6.266467       170.5192 
 2358   0.0000       6.267901       170.5583 
 2359   0.0000       6.270161       170.6197 
 2360   0.0000       6.276976       170.8052 
 2361   0.0000       6.278594       170.8492 
 2362   0.0000       6.284265       171.0035 
 2363   0.0000       6.291802       171.2086 
 2364   0.0000       6.304018       171.5411 
 2365   0.0000       6.317436       171.9062 
 2366   0.0000       6.321346       172.0126 
 2367   0.0000       6.327818       172.1887 
 2368   0.0000       6.329926       172.2460 
 2369   0.0000       6.337870       172.4622 
 2370   0.0000       6.339110       172.4960 
 2371   0.0000       6.345893       172.6805 
 2372   0.0000       6.352143       172.8506 
 2373   0.0000       6.361480       173.1047 
 2374   0.0000       6.364531       173.1877 
 2375   0.0000       6.366096       173.2303 
 2376   0.0000       6.371008       173.3640 
 2377   0.0000       6.380263       173.6158 
 2378   0.0000       6.384388       173.7280 
 2379   0.0000       6.394124       173.9930 
 2380   0.0000       6.404831       174.2843 
 2381   0.0000       6.418407       174.6537 
 2382   0.0000       6.420835       174.7198 
 2383   0.0000       6.425900       174.8576 
 2384   0.0000       6.430717       174.9887 
 2385   0.0000       6.437810       175.1817 
 2386   0.0000       6.441093       175.2710 
 2387   0.0000       6.446198       175.4100 
 2388   0.0000       6.450900       175.5379 
 2389   0.0000       6.459051       175.7597 
 2390   0.0000       6.461637       175.8301 
 2391   0.0000       6.470096       176.0603 
 2392   0.0000       6.476996       176.2480 
 2393   0.0000       6.478858       176.2987 
 2394   0.0000       6.480659       176.3477 
 2395   0.0000       6.496176       176.7699 
 2396   0.0000       6.505356       177.0197 
 2397   0.0000       6.509351       177.1284 
 2398   0.0000       6.511832       177.1960 
 2399   0.0000       6.525986       177.5811 
 2400   0.0000       6.529451       177.6754 
 2401   0.0000       6.532376       177.7550 
 2402   0.0000       6.534776       177.8203 
 2403   0.0000       6.538909       177.9328 
 2404   0.0000       6.541702       178.0088 
 2405   0.0000       6.544411       178.0825 
 2406   0.0000       6.545328       178.1074 
 2407   0.0000       6.545822       178.1209 
 2408   0.0000       6.550578       178.2503 
 2409   0.0000       6.553097       178.3188 
 2410   0.0000       6.557658       178.4430 
 2411   0.0000       6.559619       178.4963 
 2412   0.0000       6.561884       178.5579 
 2413   0.0000       6.564915       178.6404 
 2414   0.0000       6.571139       178.8098 
 2415   0.0000       6.571185       178.8110 
 2416   0.0000       6.572970       178.8596 
 2417   0.0000       6.578038       178.9975 
 2418   0.0000       6.582156       179.1096 
 2419   0.0000       6.584458       179.1722 
 2420   0.0000       6.586987       179.2410 
 2421   0.0000       6.590902       179.3476 
 2422   0.0000       6.593370       179.4147 
 2423   0.0000       6.595356       179.4688 
 2424   0.0000       6.597503       179.5272 
 2425   0.0000       6.600249       179.6019 
 2426   0.0000       6.601130       179.6259 
 2427   0.0000       6.603947       179.7025 
 2428   0.0000       6.607702       179.8047 
 2429   0.0000       6.609180       179.8449 
 2430   0.0000       6.609816       179.8622 
 2431   0.0000       6.611487       179.9077 
 2432   0.0000       6.613626       179.9659 
 2433   0.0000       6.615747       180.0236 
 2434   0.0000       6.620047       180.1406 
 2435   0.0000       6.623256       180.2280 
 2436   0.0000       6.626366       180.3126 
 2437   0.0000       6.629067       180.3861 
 2438   0.0000       6.630387       180.4220 
 2439   0.0000       6.632852       180.4891 
 2440   0.0000       6.633861       180.5165 
 2441   0.0000       6.636032       180.5756 
 2442   0.0000       6.637912       180.6268 
 2443   0.0000       6.639053       180.6578 
 2444   0.0000       6.639956       180.6824 
 2445   0.0000       6.640910       180.7084 
 2446   0.0000       6.644012       180.7927 
 2447   0.0000       6.645449       180.8319 
 2448   0.0000       6.648615       180.9180 
 2449   0.0000       6.650730       180.9756 
 2450   0.0000       6.651433       180.9947 
 2451   0.0000       6.653001       181.0374 
 2452   0.0000       6.654243       181.0711 
 2453   0.0000       6.656252       181.1258 
 2454   0.0000       6.658604       181.1898 
 2455   0.0000       6.659239       181.2071 
 2456   0.0000       6.663575       181.3251 
 2457   0.0000       6.664250       181.3435 
 2458   0.0000       6.665603       181.3803 
 2459   0.0000       6.670440       181.5119 
 2460   0.0000       6.671290       181.5350 
 2461   0.0000       6.673753       181.6020 
 2462   0.0000       6.676797       181.6849 
 2463   0.0000       6.679895       181.7692 
 2464   0.0000       6.680620       181.7889 
 2465   0.0000       6.682368       181.8365 
 2466   0.0000       6.684599       181.8972 
 2467   0.0000       6.687349       181.9720 
 2468   0.0000       6.689696       182.0359 
 2469   0.0000       6.690773       182.0652 
 2470   0.0000       6.693439       182.1377 
 2471   0.0000       6.694607       182.1695 
 2472   0.0000       6.695524       182.1945 
 2473   0.0000       6.698384       182.2723 
 2474   0.0000       6.700609       182.3328 
 2475   0.0000       6.703095       182.4005 
 2476   0.0000       6.703779       182.4191 
 2477   0.0000       6.708416       182.5453 
 2478   0.0000       6.711894       182.6399 
 2479   0.0000       6.712974       182.6693 
 2480   0.0000       6.714313       182.7057 
 2481   0.0000       6.717791       182.8004 
 2482   0.0000       6.719488       182.8466 
 2483   0.0000       6.723170       182.9468 
 2484   0.0000       6.723592       182.9582 
 2485   0.0000       6.726960       183.0499 
 2486   0.0000       6.729871       183.1291 
 2487   0.0000       6.730596       183.1488 
 2488   0.0000       6.732357       183.1967 
 2489   0.0000       6.734732       183.2614 
 2490   0.0000       6.735257       183.2757 
 2491   0.0000       6.738481       183.3634 
 2492   0.0000       6.739749       183.3979 
 2493   0.0000       6.742484       183.4723 
 2494   0.0000       6.744073       183.5156 
 2495   0.0000       6.745739       183.5609 
 2496   0.0000       6.747167       183.5998 
 2497   0.0000       6.748285       183.6302 
 2498   0.0000       6.751505       183.7178 
 2499   0.0000       6.753749       183.7788 
 2500   0.0000       6.754815       183.8079 
 2501   0.0000       6.757745       183.8876 
 2502   0.0000       6.761888       184.0003 
 2503   0.0000       6.763758       184.0512 
 2504   0.0000       6.763822       184.0530 
 2505   0.0000       6.765697       184.1040 
 2506   0.0000       6.770017       184.2215 
 2507   0.0000       6.771429       184.2600 
 2508   0.0000       6.774763       184.3507 
 2509   0.0000       6.778317       184.4474 
 2510   0.0000       6.780739       184.5133 
 2511   0.0000       6.781646       184.5380 
 2512   0.0000       6.785065       184.6310 
 2513   0.0000       6.785552       184.6443 
 2514   0.0000       6.788153       184.7150 
 2515   0.0000       6.790159       184.7696 
 2516   0.0000       6.792419       184.8311 
 2517   0.0000       6.795509       184.9152 
 2518   0.0000       6.798470       184.9958 
 2519   0.0000       6.798986       185.0098 
 2520   0.0000       6.799551       185.0252 
 2521   0.0000       6.801043       185.0658 
 2522   0.0000       6.803943       185.1447 
 2523   0.0000       6.805452       185.1858 
 2524   0.0000       6.807874       185.2517 
 2525   0.0000       6.809011       185.2826 
 2526   0.0000       6.810530       185.3239 
 2527   0.0000       6.814534       185.4329 
 2528   0.0000       6.816277       185.4803 
 2529   0.0000       6.819097       185.5571 
 2530   0.0000       6.822813       185.6582 
 2531   0.0000       6.826803       185.7668 
 2532   0.0000       6.830308       185.8621 
 2533   0.0000       6.833042       185.9365 
 2534   0.0000       6.835410       186.0010 
 2535   0.0000       6.837580       186.0600 
 2536   0.0000       6.839734       186.1186 
 2537   0.0000       6.840695       186.1448 
 2538   0.0000       6.843519       186.2216 
 2539   0.0000       6.845806       186.2839 
 2540   0.0000       6.846137       186.2928 
 2541   0.0000       6.849216       186.3766 
 2542   0.0000       6.850041       186.3991 
 2543   0.0000       6.851727       186.4450 
 2544   0.0000       6.853675       186.4980 
 2545   0.0000       6.855642       186.5515 
 2546   0.0000       6.859259       186.6499 
 2547   0.0000       6.861751       186.7177 
 2548   0.0000       6.864640       186.7964 
 2549   0.0000       6.871286       186.9772 
 2550   0.0000       6.872172       187.0013 
 2551   0.0000       6.874067       187.0529 
 2552   0.0000       6.876501       187.1191 
 2553   0.0000       6.878200       187.1653 
 2554   0.0000       6.881632       187.2587 
 2555   0.0000       6.883623       187.3129 
 2556   0.0000       6.885188       187.3555 
 2557   0.0000       6.890147       187.4904 
 2558   0.0000       6.892612       187.5575 
 2559   0.0000       6.894989       187.6222 
 2560   0.0000       6.898351       187.7137 
 2561   0.0000       6.898651       187.7218 
 2562   0.0000       6.900490       187.7719 
 2563   0.0000       6.902481       187.8261 
 2564   0.0000       6.906179       187.9267 
 2565   0.0000       6.911557       188.0730 
 2566   0.0000       6.914761       188.1602 
 2567   0.0000       6.917279       188.2287 
 2568   0.0000       6.919013       188.2759 
 2569   0.0000       6.920017       188.3032 
 2570   0.0000       6.921336       188.3391 
 2571   0.0000       6.925906       188.4635 
 2572   0.0000       6.928289       188.5283 
 2573   0.0000       6.931991       188.6291 
 2574   0.0000       6.936258       188.7452 
 2575   0.0000       6.937022       188.7660 
 2576   0.0000       6.938451       188.8049 
 2577   0.0000       6.940928       188.8723 
 2578   0.0000       6.943624       188.9456 
 2579   0.0000       6.950782       189.1404 
 2580   0.0000       6.955387       189.2657 
 2581   0.0000       6.957021       189.3102 
 2582   0.0000       6.958730       189.3567 
 2583   0.0000       6.965005       189.5274 
 2584   0.0000       6.966018       189.5550 
 2585   0.0000       6.971768       189.7115 
 2586   0.0000       6.976331       189.8356 
 2587   0.0000       6.984639       190.0617 
 2588   0.0000       6.988573       190.1687 
 2589   0.0000       6.994874       190.3402 
 2590   0.0000       6.999333       190.4615 
 2591   0.0000       7.003238       190.5678 
 2592   0.0000       7.004278       190.5961 
 2593   0.0000       7.005873       190.6395 
 2594   0.0000       7.012150       190.8103 
 2595   0.0000       7.015198       190.8933 
 2596   0.0000       7.018765       190.9903 
 2597   0.0000       7.030895       191.3204 
 2598   0.0000       7.035344       191.4414 
 2599   0.0000       7.040913       191.5930 
 2600   0.0000       7.043882       191.6738 
 2601   0.0000       7.046019       191.7319 
 2602   0.0000       7.049191       191.8182 
 2603   0.0000       7.055813       191.9984 
 2604   0.0000       7.059116       192.0883 
 2605   0.0000       7.062602       192.1832 
 2606   0.0000       7.081275       192.6913 
 2607   0.0000       7.090778       192.9499 
 2608   0.0000       7.100231       193.2071 
 2609   0.0000       7.106448       193.3763 
 2610   0.0000       7.108172       193.4232 
 2611   0.0000       7.111822       193.5225 
 2612   0.0000       7.118287       193.6984 
 2613   0.0000       7.124183       193.8589 
 2614   0.0000       7.127822       193.9579 
 2615   0.0000       7.135114       194.1563 
 2616   0.0000       7.149758       194.5548 
 2617   0.0000       7.151254       194.5955 
 2618   0.0000       7.158961       194.8052 
 2619   0.0000       7.176700       195.2879 
 2620   0.0000       7.178154       195.3275 
 2621   0.0000       7.185995       195.5409 
 2622   0.0000       7.192548       195.7192 
 2623   0.0000       7.195271       195.7933 
 2624   0.0000       7.198520       195.8817 
 2625   0.0000       7.206129       196.0887 
 2626   0.0000       7.212837       196.2713 
 2627   0.0000       7.218401       196.4227 
 2628   0.0000       7.224212       196.5808 
 2629   0.0000       7.229560       196.7263 
 2630   0.0000       7.232251       196.7996 
 2631   0.0000       7.232624       196.8097 
 2632   0.0000       7.238633       196.9732 
 2633   0.0000       7.243064       197.0938 
 2634   0.0000       7.251195       197.3151 
 2635   0.0000       7.256154       197.4500 
 2636   0.0000       7.262249       197.6158 
 2637   0.0000       7.263958       197.6624 
 2638   0.0000       7.281294       198.1341 
 2639   0.0000       7.283286       198.1883 
 2640   0.0000       7.286658       198.2801 
 2641   0.0000       7.289173       198.3485 
 2642   0.0000       7.298155       198.5929 
 2643   0.0000       7.300191       198.6483 
 2644   0.0000       7.302488       198.7108 
 2645   0.0000       7.305787       198.8006 
 2646   0.0000       7.314170       199.0287 
 2647   0.0000       7.321000       199.2145 
 2648   0.0000       7.324936       199.3216 
 2649   0.0000       7.329612       199.4489 
 2650   0.0000       7.332840       199.5367 
 2651   0.0000       7.335742       199.6157 
 2652   0.0000       7.339628       199.7214 
 2653   0.0000       7.343777       199.8343 
 2654   0.0000       7.349360       199.9863 
 2655   0.0000       7.353595       200.1015 
 2656   0.0000       7.359567       200.2640 
 2657   0.0000       7.362058       200.3318 
 2658   0.0000       7.366185       200.4441 
 2659   0.0000       7.374964       200.6830 
 2660   0.0000       7.380305       200.8283 
 2661   0.0000       7.380581       200.8358 
 2662   0.0000       7.384565       200.9442 
 2663   0.0000       7.387870       201.0342 
 2664   0.0000       7.394311       201.2094 
 2665   0.0000       7.398191       201.3150 
 2666   0.0000       7.401937       201.4170 
 2667   0.0000       7.408384       201.5924 
 2668   0.0000       7.411707       201.6828 
 2669   0.0000       7.414788       201.7666 
 2670   0.0000       7.424059       202.0189 
 2671   0.0000       7.433854       202.2855 
 2672   0.0000       7.439290       202.4334 
 2673   0.0000       7.441095       202.4825 
 2674   0.0000       7.443687       202.5530 
 2675   0.0000       7.451585       202.7679 
 2676   0.0000       7.457887       202.9394 
 2677   0.0000       7.464749       203.1262 
 2678   0.0000       7.467761       203.2081 
 2679   0.0000       7.470211       203.2748 
 2680   0.0000       7.475695       203.4240 
 2681   0.0000       7.477476       203.4725 
 2682   0.0000       7.480429       203.5528 
 2683   0.0000       7.485511       203.6911 
 2684   0.0000       7.493313       203.9034 
 2685   0.0000       7.495172       203.9540 
 2686   0.0000       7.502625       204.1568 
 2687   0.0000       7.507417       204.2872 
 2688   0.0000       7.517601       204.5643 
 2689   0.0000       7.523089       204.7137 
 2690   0.0000       7.524675       204.7568 
 2691   0.0000       7.529648       204.8921 
 2692   0.0000       7.538186       205.1245 
 2693   0.0000       7.545613       205.3266 
 2694   0.0000       7.550164       205.4504 
 2695   0.0000       7.557894       205.6608 
 2696   0.0000       7.573990       206.0987 
 2697   0.0000       7.583515       206.3579 
 2698   0.0000       7.592129       206.5923 
 2699   0.0000       7.606158       206.9741 
 2700   0.0000       7.617304       207.2774 
 2701   0.0000       7.623286       207.4402 
 2702   0.0000       7.661486       208.4796 
 2703   0.0000       7.685600       209.1358 
 2704   0.0000       7.694000       209.3644 
 2705   0.0000       7.699504       209.5142 
 2706   0.0000       7.710425       209.8113 
 2707   0.0000       7.727947       210.2881 
 2708   0.0000       7.785913       211.8655 
 2709   0.0000       7.786889       211.8920 
 2710   0.0000       7.802351       212.3128 
 2711   0.0000       7.854073       213.7202 
 2712   0.0000       8.036818       218.6929 
 2713   0.0000       8.054657       219.1784 
 2714   0.0000       8.072603       219.6667 
 2715   0.0000       8.092729       220.2144 
 2716   0.0000       8.096110       220.3064 
 2717   0.0000       8.103271       220.5012 
 2718   0.0000       8.105705       220.5675 
 2719   0.0000       8.129451       221.2136 
 2720   0.0000       8.135311       221.3731 
 2721   0.0000       8.136623       221.4088 
 2722   0.0000       8.160181       222.0498 
 2723   0.0000       8.174525       222.4401 
 2724   0.0000       8.182653       222.6613 
 2725   0.0000       8.193709       222.9621 
 2726   0.0000       8.196286       223.0323 
 2727   0.0000       8.212651       223.4776 
 2728   0.0000       8.220754       223.6981 
 2729   0.0000       8.223548       223.7741 
 2730   0.0000       8.238343       224.1767 
 2731   0.0000       8.247103       224.4151 
 2732   0.0000       8.285955       225.4723 
 2733   0.0000       8.289642       225.5726 
 2734   0.0000       8.293872       225.6877 
 2735   0.0000       8.299212       225.8330 
 2736   0.0000       8.324042       226.5087 
 2737   0.0000       8.336923       226.8592 
 2738   0.0000       8.350049       227.2164 
 2739   0.0000       8.357942       227.4312 
 2740   0.0000       8.388242       228.2557 
 2741   0.0000       8.421573       229.1627 
 2742   0.0000       8.429188       229.3699 
 2743   0.0000       8.431738       229.4392 
 2744   0.0000       8.513442       231.6625 
 2745   0.0000       8.531115       232.1434 
 2746   0.0000      13.134927       357.4195 
 2747   0.0000      13.187891       358.8608 
 2748   0.0000      13.246713       360.4614 
 2749   0.0000      13.300212       361.9172 
 2750   0.0000      13.316809       362.3688 
 2751   0.0000      13.324725       362.5842 
 2752   0.0000      13.374467       363.9377 
 2753   0.0000      13.430232       365.4552 
 2754   0.0000      13.536922       368.3584 
 2755   0.0000      13.691205       372.5566 
 2756   0.0000      13.782567       375.0427 
 2757   0.0000      13.805380       375.6635 
 2758   0.0000      13.844784       376.7357 
 2759   0.0000      13.895085       378.1045 
 2760   0.0000      13.974416       380.2632 
 2761   0.0000      14.008708       381.1963 
 2762   0.0000      14.026843       381.6898 
 2763   0.0000      14.037118       381.9694 
 2764   0.0000      14.088420       383.3654 
 2765   0.0000      14.182733       385.9318 
 2766   0.0000      14.263497       388.1295 
 2767   0.0000      14.373399       391.1201 
 2768   0.0000      14.463550       393.5732 
 2769   0.0000      14.599186       397.2641 
 2770   0.0000      14.684795       399.5936 
 2771   0.0000      14.707884       400.2219 
 2772   0.0000      14.805738       402.8846 
 2773   0.0000      14.856895       404.2767 
 2774   0.0000      15.232599       414.5001 
 2775   0.0000      15.253338       415.0644 
 2776   0.0000      15.401025       419.0832 
 2777   0.0000      15.425282       419.7433 
 2778   0.0000      15.492796       421.5804 
 2779   0.0000      15.711974       427.5445 
 2780   0.0000      15.876737       432.0280 
 2781   0.0000      16.037541       436.4037 
 2782   0.0000      16.540814       450.0984 
 2783   0.0000      17.214788       468.4382 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.390543
   1 H :    0.204941
   2 H :    0.207984
   3 C :   -0.354563
   4 H :    0.220892
   5 H :    0.182156
   6 C :   -0.160025
   7 H :    0.119050
   8 H :    0.156462
   9 C :   -0.326786
  10 H :    0.200574
  11 H :    0.290161
  12 O :   -0.407198
  13 H :    0.136553
  14 O :   -0.452950
  15 H :    0.271220
  16 O :   -0.636612
  17 H :    0.269620
  18 H :    0.307737
  19 O :   -0.373358
  20 H :    0.199801
  21 H :    0.234687
  22 O :   -0.660552
  23 H :    0.290166
  24 H :    0.332679
  25 O :   -0.565841
  26 H :    0.294708
  27 H :    0.258997
  28 O :   -0.537660
  29 H :    0.205474
  30 H :    0.314850
  31 O :   -0.517466
  32 H :    0.273577
  33 H :    0.220548
  34 O :   -0.555766
  35 H :    0.279832
  36 H :    0.264933
  37 O :   -0.447566
  38 H :    0.244679
  39 H :    0.227203
  40 O :   -0.592045
  41 H :    0.297962
  42 H :    0.326978
  43 O :   -0.647721
  44 H :    0.360201
  45 H :    0.284095
  46 O :   -0.418947
  47 H :    0.191389
  48 H :    0.294165
  49 O :   -0.671714
  50 H :    0.366484
  51 H :    0.319213
  52 O :   -0.615588
  53 H :    0.278436
  54 H :    0.292507
  55 O :   -0.595189
  56 H :    0.327817
  57 H :    0.250849
  58 O :   -0.618277
  59 H :    0.350311
  60 H :    0.253045
  61 O :   -0.586132
  62 H :    0.331373
  63 H :    0.296279
  64 O :   -0.608339
  65 H :    0.312308
  66 H :    0.275081
  67 O :   -0.555134
  68 H :    0.289271
  69 H :    0.269926
  70 O :   -0.502718
  71 H :    0.256641
  72 H :    0.271203
  73 O :   -0.591996
  74 H :    0.271886
  75 H :    0.321054
  76 O :   -0.608510
  77 H :    0.288936
  78 H :    0.325225
  79 O :   -0.591767
  80 H :    0.324416
  81 H :    0.273081
  82 O :   -0.521898
  83 H :    0.279922
  84 H :    0.259892
  85 O :   -0.535251
  86 H :    0.254690
  87 H :    0.295364
  88 O :   -0.667377
  89 H :    0.387737
  90 H :    0.313521
  91 O :   -0.597554
  92 H :    0.288217
  93 H :    0.272221
  94 O :   -0.540085
  95 H :    0.298432
  96 H :    0.241253
  97 O :   -0.623166
  98 H :    0.289850
  99 H :    0.315058
 100 O :   -0.595938
 101 H :    0.284302
 102 H :    0.306134
 103 O :   -0.579341
 104 H :    0.311236
 105 H :    0.295130
 106 O :   -0.525643
 107 H :    0.294225
 108 H :    0.266434
 109 O :   -0.488566
 110 H :    0.248243
 111 H :    0.254303
 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
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.678417
   1 H :    0.157339
   2 H :    0.157727
   3 C :   -0.406635
   4 H :    0.190009
   5 H :    0.204557
   6 C :   -0.414519
   7 H :    0.170702
   8 H :    0.157596
   9 C :   -0.569963
  10 H :    0.148361
  11 H :    0.160480
  12 O :    0.351086
  13 H :   -0.085398
  14 O :    0.311975
  15 H :   -0.103074
  16 O :    0.233662
  17 H :   -0.249075
  18 H :   -0.139059
  19 O :    0.386030
  20 H :   -0.171529
  21 H :   -0.106693
  22 O :    0.222892
  23 H :   -0.139175
  24 H :   -0.112246
  25 O :    0.214592
  26 H :   -0.074734
  27 H :   -0.155700
  28 O :    0.365340
  29 H :   -0.186833
  30 H :   -0.205541
  31 O :    0.265085
  32 H :   -0.136792
  33 H :   -0.187398
  34 O :    0.180105
  35 H :   -0.148541
  36 H :   -0.071651
  37 O :    0.320726
  38 H :   -0.096922
  39 H :   -0.110243
  40 O :    0.260730
  41 H :   -0.116899
  42 H :   -0.091478
  43 O :    0.206903
  44 H :   -0.104501
  45 H :   -0.144111
  46 O :    0.342360
  47 H :   -0.175185
  48 H :   -0.052655
  49 O :    0.198044
  50 H :   -0.075598
  51 H :   -0.093059
  52 O :    0.177723
  53 H :   -0.186981
  54 H :   -0.110544
  55 O :    0.208920
  56 H :   -0.150609
  57 H :   -0.184947
  58 O :    0.176298
  59 H :   -0.002868
  60 H :   -0.154412
  61 O :    0.305827
  62 H :   -0.145166
  63 H :   -0.072573
  64 O :    0.182051
  65 H :   -0.102035
  66 H :   -0.131369
  67 O :    0.306823
  68 H :   -0.201191
  69 H :   -0.141421
  70 O :    0.255889
  71 H :   -0.134784
  72 H :   -0.071259
  73 O :    0.171284
  74 H :   -0.124314
  75 H :   -0.063121
  76 O :    0.263572
  77 H :   -0.111313
  78 H :   -0.090280
  79 O :    0.217443
  80 H :   -0.125065
  81 H :   -0.067795
  82 O :    0.220281
  83 H :   -0.090550
  84 H :   -0.041823
  85 O :    0.336106
  86 H :   -0.094317
  87 H :   -0.113384
  88 O :    0.257293
  89 H :   -0.016266
  90 H :   -0.131467
  91 O :    0.164521
  92 H :   -0.149269
  93 H :   -0.101648
  94 O :    0.156095
  95 H :   -0.077022
  96 H :   -0.130719
  97 O :    0.177459
  98 H :   -0.115489
  99 H :   -0.118550
 100 O :    0.160965
 101 H :   -0.092046
 102 H :   -0.104100
 103 O :    0.205865
 104 H :   -0.092997
 105 H :   -0.006603
 106 O :    0.234955
 107 H :   -0.107127
 108 H :   -0.066921
 109 O :    0.327053
 110 H :   -0.173818
 111 H :   -0.112939
 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

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.572610  s :     2.572610
      pz      :     0.776554  p :     2.540301
      px      :     0.878620
      py      :     0.885128
      dz2     :     0.230776  d :     1.075791
      dxz     :     0.238811
      dyz     :     0.257307
      dx2y2   :     0.200203
      dxy     :     0.148693
      f0      :     0.120113  f :     0.489715
      f+1     :     0.063745
      f-1     :     0.069681
      f+2     :     0.079771
      f-2     :     0.060074
      f+3     :     0.060483
      f-3     :     0.035848
  1 H s       :     0.668107  s :     0.668107
      pz      :     0.048160  p :     0.147032
      px      :     0.056507
      py      :     0.042365
      dz2     :     0.005376  d :     0.027522
      dxz     :     0.007034
      dyz     :     0.004711
      dx2y2   :     0.006257
      dxy     :     0.004144
  2 H s       :     0.669210  s :     0.669210
      pz      :     0.035890  p :     0.145942
      px      :     0.070746
      py      :     0.039306
      dz2     :     0.003243  d :     0.027120
      dxz     :     0.007535
      dyz     :     0.001039
      dx2y2   :     0.007728
      dxy     :     0.007576
  3 C s       :     2.586896  s :     2.586896
      pz      :     0.849246  p :     2.613638
      px      :     0.868783
      py      :     0.895609
      dz2     :     0.113016  d :     0.857077
      dxz     :     0.171573
      dyz     :     0.133421
      dx2y2   :     0.213447
      dxy     :     0.225619
      f0      :     0.038714  f :     0.349024
      f+1     :     0.034582
      f-1     :     0.028059
      f+2     :     0.056566
      f-2     :     0.039960
      f+3     :     0.100974
      f-3     :     0.050170
  4 H s       :     0.644266  s :     0.644266
      pz      :     0.061602  p :     0.140405
      px      :     0.037725
      py      :     0.041078
      dz2     :     0.008296  d :     0.025319
      dxz     :     0.006964
      dyz     :     0.006381
      dx2y2   :     0.002146
      dxy     :     0.001533
  5 H s       :     0.639113  s :     0.639113
      pz      :     0.050266  p :     0.132286
      px      :     0.046080
      py      :     0.035941
      dz2     :     0.006332  d :     0.024044
      dxz     :     0.005760
      dyz     :     0.004386
      dx2y2   :     0.004145
      dxy     :     0.003420
  6 C s       :     2.582305  s :     2.582305
      pz      :     0.870362  p :     2.628737
      px      :     0.888061
      py      :     0.870314
      dz2     :     0.184778  d :     0.872157
      dxz     :     0.238320
      dyz     :     0.126056
      dx2y2   :     0.203094
      dxy     :     0.119908
      f0      :     0.064278  f :     0.331319
      f+1     :     0.048905
      f-1     :     0.040454
      f+2     :     0.048881
      f-2     :     0.042727
      f+3     :     0.053600
      f-3     :     0.032475
  7 H s       :     0.656080  s :     0.656080
      pz      :     0.039367  p :     0.146937
      px      :     0.035451
      py      :     0.072119
      dz2     :     0.002655  d :     0.026280
      dxz     :     0.000262
      dyz     :     0.007952
      dx2y2   :     0.007513
      dxy     :     0.007898
  8 H s       :     0.646470  s :     0.646470
      pz      :     0.058284  p :     0.167405
      px      :     0.059356
      py      :     0.049765
      dz2     :     0.007777  d :     0.028528
      dxz     :     0.007091
      dyz     :     0.004192
      dx2y2   :     0.005351
      dxy     :     0.004117
  9 C s       :     2.589898  s :     2.589898
      pz      :     0.920825  p :     2.541027
      px      :     0.729586
      py      :     0.890616
      dz2     :     0.214975  d :     0.995998
      dxz     :     0.262184
      dyz     :     0.113037
      dx2y2   :     0.235554
      dxy     :     0.170248
      f0      :     0.080221  f :     0.443039
      f+1     :     0.071637
      f-1     :     0.042744
      f+2     :     0.055931
      f-2     :     0.048111
      f+3     :     0.073026
      f-3     :     0.071369
 10 H s       :     0.656935  s :     0.656935
      pz      :     0.050064  p :     0.164877
      px      :     0.031845
      py      :     0.082969
      dz2     :     0.002984  d :     0.029827
      dxz     :     0.000273
      dyz     :     0.010842
      dx2y2   :     0.008815
      dxy     :     0.006913
 11 H s       :     0.672601  s :     0.672601
      pz      :     0.059895  p :     0.141913
      px      :     0.042276
      py      :     0.039741
      dz2     :     0.007312  d :     0.025007
      dxz     :     0.007217
      dyz     :     0.004757
      dx2y2   :     0.002825
      dxy     :     0.002896
 12 O s       :     3.105125  s :     3.105125
      pz      :     1.393981  p :     4.172069
      px      :     1.291570
      py      :     1.486518
      dz2     :     0.029975  d :     0.304262
      dxz     :     0.095436
      dyz     :     0.023085
      dx2y2   :     0.078788
      dxy     :     0.076977
      f0      :     0.008247  f :     0.067459
      f+1     :     0.007295
      f-1     :     0.005275
      f+2     :     0.009343
      f-2     :     0.009882
      f+3     :     0.017491
      f-3     :     0.009926
 13 H s       :     0.596236  s :     0.596236
      pz      :     0.153326  p :     0.380604
      px      :     0.096522
      py      :     0.130757
      dz2     :     0.035338  d :     0.108558
      dxz     :     0.020939
      dyz     :     0.025108
      dx2y2   :     0.013922
      dxy     :     0.013251
 14 O s       :     3.082188  s :     3.082188
      pz      :     1.386455  p :     4.160222
      px      :     1.510728
      py      :     1.263038
      dz2     :     0.108608  d :     0.363316
      dxz     :     0.093331
      dyz     :     0.074085
      dx2y2   :     0.064318
      dxy     :     0.022974
      f0      :     0.022866  f :     0.082299
      f+1     :     0.017988
      f-1     :     0.014896
      f+2     :     0.012267
      f-2     :     0.007611
      f+3     :     0.001735
      f-3     :     0.004936
 15 H s       :     0.560019  s :     0.560019
      pz      :     0.093814  p :     0.437621
      px      :     0.104417
      py      :     0.239390
      dz2     :     0.008758  d :     0.105435
      dxz     :     0.002153
      dyz     :     0.033667
      dx2y2   :     0.025700
      dxy     :     0.035158
 16 O s       :     3.167064  s :     3.167064
      pz      :     1.386041  p :     4.439946
      px      :     1.578386
      py      :     1.475518
      dz2     :     0.042957  d :     0.140426
      dxz     :     0.021469
      dyz     :     0.028470
      dx2y2   :     0.018505
      dxy     :     0.029025
      f0      :     0.006272  f :     0.018903
      f+1     :     0.002879
      f-1     :     0.001945
      f+2     :     0.000894
      f-2     :     0.003103
      f+3     :     0.003154
      f-3     :     0.000657
 17 H s       :     0.600606  s :     0.600606
      pz      :     0.281926  p :     0.534886
      px      :     0.130224
      py      :     0.122737
      dz2     :     0.035793  d :     0.113583
      dxz     :     0.037276
      dyz     :     0.035549
      dx2y2   :     0.002537
      dxy     :     0.002427
 18 H s       :     0.587207  s :     0.587207
      pz      :     0.082379  p :     0.460183
      px      :     0.147489
      py      :     0.230315
      dz2     :     0.014315  d :     0.091669
      dxz     :     0.008197
      dyz     :     0.018294
      dx2y2   :     0.025655
      dxy     :     0.025207
 19 O s       :     3.127905  s :     3.127905
      pz      :     1.343672  p :     4.308752
      px      :     1.536463
      py      :     1.428618
      dz2     :     0.020742  d :     0.150101
      dxz     :     0.020896
      dyz     :     0.051095
      dx2y2   :     0.015579
      dxy     :     0.041790
      f0      :     0.002808  f :     0.027211
      f+1     :     0.001876
      f-1     :     0.005785
      f+2     :     0.004873
      f-2     :     0.005412
      f+3     :     0.004057
      f-3     :     0.002401
 20 H s       :     0.624878  s :     0.624878
      pz      :     0.163030  p :     0.434984
      px      :     0.139060
      py      :     0.132894
      dz2     :     0.030883  d :     0.111667
      dxz     :     0.026142
      dyz     :     0.029408
      dx2y2   :     0.012189
      dxy     :     0.013046
 21 H s       :     0.607619  s :     0.607619
      pz      :     0.127252  p :     0.398443
      px      :     0.112562
      py      :     0.158628
      dz2     :     0.023464  d :     0.100631
      dxz     :     0.014789
      dyz     :     0.023661
      dx2y2   :     0.019005
      dxy     :     0.019712
 22 O s       :     3.187551  s :     3.187551
      pz      :     1.681369  p :     4.450334
      px      :     1.375111
      py      :     1.393854
      dz2     :     0.024922  d :     0.118049
      dxz     :     0.006041
      dyz     :     0.003453
      dx2y2   :     0.063191
      dxy     :     0.020442
      f0      :     0.001338  f :     0.021174
      f+1     :     0.003158
      f-1     :     0.002149
      f+2     :     0.000584
      f-2     :     0.000315
      f+3     :     0.005084
      f-3     :     0.008547
 23 H s       :     0.614953  s :     0.614953
      pz      :     0.118176  p :     0.427216
      px      :     0.088313
      py      :     0.220728
      dz2     :     0.009242  d :     0.097006
      dxz     :     0.001164
      dyz     :     0.033629
      dx2y2   :     0.026759
      dxy     :     0.026212
 24 H s       :     0.577630  s :     0.577630
      pz      :     0.102327  p :     0.442705
      px      :     0.265425
      py      :     0.074953
      dz2     :     0.008382  d :     0.091911
      dxz     :     0.029731
      dyz     :     0.001370
      dx2y2   :     0.026949
      dxy     :     0.025479
 25 O s       :     3.203162  s :     3.203162
      pz      :     1.633948  p :     4.453023
      px      :     1.338564
      py      :     1.480510
      dz2     :     0.013529  d :     0.108352
      dxz     :     0.016889
      dyz     :     0.010989
      dx2y2   :     0.030604
      dxy     :     0.036342
      f0      :     0.002008  f :     0.020872
      f+1     :     0.001365
      f-1     :     0.001749
      f+2     :     0.002225
      f-2     :     0.002349
      f+3     :     0.006433
      f-3     :     0.004743
 26 H s       :     0.602648  s :     0.602648
      pz      :     0.112076  p :     0.380639
      px      :     0.171146
      py      :     0.097417
      dz2     :     0.012991  d :     0.091447
      dxz     :     0.025833
      dyz     :     0.005739
      dx2y2   :     0.019365
      dxy     :     0.027519
 27 H s       :     0.618114  s :     0.618114
      pz      :     0.114593  p :     0.437553
      px      :     0.113114
      py      :     0.209845
      dz2     :     0.008463  d :     0.100033
      dxz     :     0.009661
      dyz     :     0.026523
      dx2y2   :     0.032052
      dxy     :     0.023335
 28 O s       :     3.125958  s :     3.125958
      pz      :     1.482027  p :     4.355926
      px      :     1.367705
      py      :     1.506194
      dz2     :     0.024182  d :     0.130467
      dxz     :     0.039107
      dyz     :     0.023146
      dx2y2   :     0.017546
      dxy     :     0.026487
      f0      :     0.004683  f :     0.022309
      f+1     :     0.002467
      f-1     :     0.001867
      f+2     :     0.004510
      f-2     :     0.004823
      f+3     :     0.003338
      f-3     :     0.000621
 29 H s       :     0.629813  s :     0.629813
      pz      :     0.143297  p :     0.446748
      px      :     0.136998
      py      :     0.166453
      dz2     :     0.015598  d :     0.110273
      dxz     :     0.018541
      dyz     :     0.021005
      dx2y2   :     0.034214
      dxy     :     0.020914
 30 H s       :     0.583435  s :     0.583435
      pz      :     0.172901  p :     0.512171
      px      :     0.219347
      py      :     0.119923
      dz2     :     0.023668  d :     0.109935
      dxz     :     0.028491
      dyz     :     0.012593
      dx2y2   :     0.019437
      dxy     :     0.025744
 31 O s       :     3.194919  s :     3.194919
      pz      :     1.535142  p :     4.453914
      px      :     1.430679
      py      :     1.488092
      dz2     :     0.008850  d :     0.067226
      dxz     :     0.005279
      dyz     :     0.021277
      dx2y2   :     0.029360
      dxy     :     0.002460
      f0      :     0.000968  f :     0.018856
      f+1     :     0.002281
      f-1     :     0.001963
      f+2     :     0.005123
      f-2     :     0.001151
      f+3     :     0.005339
      f-3     :     0.002033
 32 H s       :     0.594369  s :     0.594369
      pz      :     0.140537  p :     0.443174
      px      :     0.103160
      py      :     0.199478
      dz2     :     0.023235  d :     0.099248
      dxz     :     0.012655
      dyz     :     0.023549
      dx2y2   :     0.018102
      dxy     :     0.021707
 33 H s       :     0.627790  s :     0.627790
      pz      :     0.126827  p :     0.440603
      px      :     0.189390
      py      :     0.124386
      dz2     :     0.011255  d :     0.119006
      dxz     :     0.038893
      dyz     :     0.001975
      dx2y2   :     0.027144
      dxy     :     0.039739
 34 O s       :     3.214827  s :     3.214827
      pz      :     1.450398  p :     4.498547
      px      :     1.574477
      py      :     1.473672
      dz2     :     0.036762  d :     0.088863
      dxz     :     0.012410
      dyz     :     0.006934
      dx2y2   :     0.011810
      dxy     :     0.020948
      f0      :     0.004681  f :     0.017659
      f+1     :     0.003066
      f-1     :     0.003524
      f+2     :     0.001303
      f-2     :     0.000455
      f+3     :     0.003752
      f-3     :     0.000879
 35 H s       :     0.610023  s :     0.610023
      pz      :     0.234775  p :     0.439617
      px      :     0.110357
      py      :     0.094485
      dz2     :     0.034566  d :     0.098901
      dxz     :     0.030424
      dyz     :     0.027369
      dx2y2   :     0.002898
      dxy     :     0.003644
 36 H s       :     0.620990  s :     0.620990
      pz      :     0.082816  p :     0.356967
      px      :     0.114108
      py      :     0.160042
      dz2     :     0.010767  d :     0.093694
      dxz     :     0.006516
      dyz     :     0.019980
      dx2y2   :     0.029943
      dxy     :     0.026488
 37 O s       :     3.175603  s :     3.175603
      pz      :     1.601384  p :     4.380354
      px      :     1.312447
      py      :     1.466523
      dz2     :     0.017715  d :     0.101856
      dxz     :     0.017631
      dyz     :     0.009076
      dx2y2   :     0.014392
      dxy     :     0.043041
      f0      :     0.001194  f :     0.021461
      f+1     :     0.002090
      f-1     :     0.002905
      f+2     :     0.001418
      f-2     :     0.003020
      f+3     :     0.006681
      f-3     :     0.004152
 38 H s       :     0.622358  s :     0.622358
      pz      :     0.110263  p :     0.374227
      px      :     0.105573
      py      :     0.158391
      dz2     :     0.008323  d :     0.100337
      dxz     :     0.014630
      dyz     :     0.021045
      dx2y2   :     0.032576
      dxy     :     0.023763
 39 H s       :     0.626625  s :     0.626625
      pz      :     0.126680  p :     0.380048
      px      :     0.136542
      py      :     0.116826
      dz2     :     0.017483  d :     0.103569
      dxz     :     0.027272
      dyz     :     0.009401
      dx2y2   :     0.020690
      dxy     :     0.028723
 40 O s       :     3.186983  s :     3.186983
      pz      :     1.349072  p :     4.444999
      px      :     1.492542
      py      :     1.603385
      dz2     :     0.023513  d :     0.088107
      dxz     :     0.026950
      dyz     :     0.011780
      dx2y2   :     0.006372
      dxy     :     0.019492
      f0      :     0.005225  f :     0.019181
      f+1     :     0.003492
      f-1     :     0.001445
      f+2     :     0.002168
      f-2     :     0.003671
      f+3     :     0.000519
      f-3     :     0.002661
 41 H s       :     0.624729  s :     0.624729
      pz      :     0.166317  p :     0.388056
      px      :     0.106894
      py      :     0.114845
      dz2     :     0.033645  d :     0.104114
      dxz     :     0.031559
      dyz     :     0.032111
      dx2y2   :     0.002854
      dxy     :     0.003946
 42 H s       :     0.609158  s :     0.609158
      pz      :     0.083207  p :     0.391531
      px      :     0.186018
      py      :     0.122305
      dz2     :     0.015628  d :     0.090790
      dxz     :     0.019039
      dyz     :     0.008846
      dx2y2   :     0.024061
      dxy     :     0.023217
 43 O s       :     3.198573  s :     3.198573
      pz      :     1.380452  p :     4.510442
      px      :     1.455468
      py      :     1.674522
      dz2     :     0.036291  d :     0.068133
      dxz     :     0.013815
      dyz     :     0.001570
      dx2y2   :     0.013809
      dxy     :     0.002648
      f0      :     0.007301  f :     0.015948
      f+1     :     0.002574
      f-1     :     0.000921
      f+2     :     0.001369
      f-2     :     0.000273
      f+3     :     0.002342
      f-3     :     0.001167
 44 H s       :     0.620019  s :     0.620019
      pz      :     0.085588  p :     0.383462
      px      :     0.180323
      py      :     0.117551
      dz2     :     0.014197  d :     0.101020
      dxz     :     0.024449
      dyz     :     0.003604
      dx2y2   :     0.025319
      dxy     :     0.033451
 45 H s       :     0.624366  s :     0.624366
      pz      :     0.208611  p :     0.420675
      px      :     0.094545
      py      :     0.117519
      dz2     :     0.033855  d :     0.099071
      dxz     :     0.029485
      dyz     :     0.034549
      dx2y2   :     0.000678
      dxy     :     0.000504
 46 O s       :     3.153779  s :     3.153779
      pz      :     1.545858  p :     4.382116
      px      :     1.420361
      py      :     1.415897
      dz2     :     0.011492  d :     0.101482
      dxz     :     0.029641
      dyz     :     0.016712
      dx2y2   :     0.030960
      dxy     :     0.012678
      f0      :     0.001469  f :     0.020264
      f+1     :     0.001685
      f-1     :     0.002830
      f+2     :     0.004182
      f-2     :     0.001801
      f+3     :     0.004305
      f-3     :     0.003992
 47 H s       :     0.640963  s :     0.640963
      pz      :     0.120816  p :     0.420134
      px      :     0.104420
      py      :     0.194899
      dz2     :     0.010593  d :     0.114087
      dxz     :     0.002950
      dyz     :     0.037636
      dx2y2   :     0.030938
      dxy     :     0.031970
 48 H s       :     0.600361  s :     0.600361
      pz      :     0.122056  p :     0.355784
      px      :     0.153906
      py      :     0.079822
      dz2     :     0.019994  d :     0.096509
      dxz     :     0.027113
      dyz     :     0.007148
      dx2y2   :     0.021056
      dxy     :     0.021198
 49 O s       :     3.222835  s :     3.222835
      pz      :     1.634654  p :     4.487022
      px      :     1.518117
      py      :     1.334251
      dz2     :     0.008119  d :     0.074238
      dxz     :     0.014841
      dyz     :     0.007970
      dx2y2   :     0.005684
      dxy     :     0.037623
      f0      :     0.001757  f :     0.017861
      f+1     :     0.001012
      f-1     :     0.001992
      f+2     :     0.000482
      f-2     :     0.002871
      f+3     :     0.005935
      f-3     :     0.003811
 50 H s       :     0.608101  s :     0.608101
      pz      :     0.104107  p :     0.378225
      px      :     0.153137
      py      :     0.120981
      dz2     :     0.010807  d :     0.089272
      dxz     :     0.014120
      dyz     :     0.016218
      dx2y2   :     0.023887
      dxy     :     0.024239
 51 H s       :     0.619287  s :     0.619287
      pz      :     0.116035  p :     0.375419
      px      :     0.135782
      py      :     0.123601
      dz2     :     0.012772  d :     0.098354
      dxz     :     0.013615
      dyz     :     0.020951
      dx2y2   :     0.024599
      dxy     :     0.026416
 52 O s       :     3.211731  s :     3.211731
      pz      :     1.512470  p :     4.515654
      px      :     1.598955
      py      :     1.404229
      dz2     :     0.012442  d :     0.076852
      dxz     :     0.012074
      dyz     :     0.018267
      dx2y2   :     0.013890
      dxy     :     0.020178
      f0      :     0.000555  f :     0.018040
      f+1     :     0.003702
      f-1     :     0.003301
      f+2     :     0.001118
      f-2     :     0.003697
      f+3     :     0.004600
      f-3     :     0.001067
 53 H s       :     0.591627  s :     0.591627
      pz      :     0.111300  p :     0.495121
      px      :     0.148111
      py      :     0.235710
      dz2     :     0.010071  d :     0.100233
      dxz     :     0.006833
      dyz     :     0.026187
      dx2y2   :     0.027536
      dxy     :     0.029605
 54 H s       :     0.623521  s :     0.623521
      pz      :     0.151727  p :     0.385832
      px      :     0.138387
      py      :     0.095718
      dz2     :     0.031874  d :     0.101190
      dxz     :     0.025065
      dyz     :     0.018761
      dx2y2   :     0.013676
      dxy     :     0.011814
 55 O s       :     3.197516  s :     3.197516
      pz      :     1.328809  p :     4.483679
      px      :     1.568450
      py      :     1.586419
      dz2     :     0.017517  d :     0.090030
      dxz     :     0.026635
      dyz     :     0.029386
      dx2y2   :     0.007802
      dxy     :     0.008690
      f0      :     0.002044  f :     0.019855
      f+1     :     0.004082
      f-1     :     0.004422
      f+2     :     0.001695
      f-2     :     0.005507
      f+3     :     0.000908
      f-3     :     0.001196
 56 H s       :     0.602474  s :     0.602474
      pz      :     0.152754  p :     0.449473
      px      :     0.143952
      py      :     0.152767
      dz2     :     0.025332  d :     0.098662
      dxz     :     0.023303
      dyz     :     0.023416
      dx2y2   :     0.014610
      dxy     :     0.012001
 57 H s       :     0.618685  s :     0.618685
      pz      :     0.157472  p :     0.455012
      px      :     0.156315
      py      :     0.141225
      dz2     :     0.028557  d :     0.111250
      dxz     :     0.024177
      dyz     :     0.021920
      dx2y2   :     0.019578
      dxy     :     0.017018
 58 O s       :     3.235729  s :     3.235729
      pz      :     1.535602  p :     4.474170
      px      :     1.384380
      py      :     1.554187
      dz2     :     0.028478  d :     0.094048
      dxz     :     0.011932
      dyz     :     0.020302
      dx2y2   :     0.022272
      dxy     :     0.011064
      f0      :     0.003724  f :     0.019756
      f+1     :     0.001651
      f-1     :     0.002383
      f+2     :     0.004880
      f-2     :     0.002382
      f+3     :     0.003666
      f-3     :     0.001069
 59 H s       :     0.603381  s :     0.603381
      pz      :     0.089335  p :     0.318694
      px      :     0.147556
      py      :     0.081804
      dz2     :     0.008184  d :     0.080793
      dxz     :     0.024941
      dyz     :     0.002538
      dx2y2   :     0.023204
      dxy     :     0.021927
 60 H s       :     0.615116  s :     0.615116
      pz      :     0.167381  p :     0.439015
      px      :     0.107555
      py      :     0.164078
      dz2     :     0.026202  d :     0.100281
      dxz     :     0.013842
      dyz     :     0.025349
      dx2y2   :     0.020431
      dxy     :     0.014458
 61 O s       :     3.167934  s :     3.167934
      pz      :     1.338481  p :     4.378938
      px      :     1.511575
      py      :     1.528882
      dz2     :     0.025186  d :     0.126082
      dxz     :     0.032502
      dyz     :     0.020206
      dx2y2   :     0.011934
      dxy     :     0.036254
      f0      :     0.001509  f :     0.021219
      f+1     :     0.005485
      f-1     :     0.003099
      f+2     :     0.002924
      f-2     :     0.003500
      f+3     :     0.004111
      f-3     :     0.000590
 62 H s       :     0.592425  s :     0.592425
      pz      :     0.203694  p :     0.456063
      px      :     0.117914
      py      :     0.134456
      dz2     :     0.026337  d :     0.096677
      dxz     :     0.023348
      dyz     :     0.022577
      dx2y2   :     0.012459
      dxy     :     0.011956
 63 H s       :     0.616203  s :     0.616203
      pz      :     0.125159  p :     0.359677
      px      :     0.136726
      py      :     0.097792
      dz2     :     0.025750  d :     0.096693
      dxz     :     0.026679
      dyz     :     0.019353
      dx2y2   :     0.011918
      dxy     :     0.012994
 64 O s       :     3.215030  s :     3.215030
      pz      :     1.581873  p :     4.489359
      px      :     1.305191
      py      :     1.602295
      dz2     :     0.023086  d :     0.095408
      dxz     :     0.016761
      dyz     :     0.004763
      dx2y2   :     0.020507
      dxy     :     0.030291
      f0      :     0.003093  f :     0.018151
      f+1     :     0.000629
      f-1     :     0.000668
      f+2     :     0.002418
      f-2     :     0.004748
      f+3     :     0.002009
      f-3     :     0.004585
 65 H s       :     0.588296  s :     0.588296
      pz      :     0.110939  p :     0.425087
      px      :     0.154682
      py      :     0.159466
      dz2     :     0.012955  d :     0.088651
      dxz     :     0.018685
      dyz     :     0.013514
      dx2y2   :     0.021846
      dxy     :     0.021652
 66 H s       :     0.624273  s :     0.624273
      pz      :     0.116126  p :     0.409721
      px      :     0.175446
      py      :     0.118149
      dz2     :     0.012346  d :     0.097375
      dxz     :     0.029607
      dyz     :     0.005363
      dx2y2   :     0.021243
      dxy     :     0.028815
 67 O s       :     3.147016  s :     3.147016
      pz      :     1.600043  p :     4.428177
      px      :     1.278869
      py      :     1.549265
      dz2     :     0.022645  d :     0.099366
      dxz     :     0.011423
      dyz     :     0.012618
      dx2y2   :     0.016624
      dxy     :     0.036056
      f0      :     0.002021  f :     0.018619
      f+1     :     0.001308
      f-1     :     0.002850
      f+2     :     0.001513
      f-2     :     0.002820
      f+3     :     0.001348
      f-3     :     0.006759
 68 H s       :     0.611357  s :     0.611357
      pz      :     0.122451  p :     0.483600
      px      :     0.206618
      py      :     0.154531
      dz2     :     0.010463  d :     0.106234
      dxz     :     0.027804
      dyz     :     0.011258
      dx2y2   :     0.028423
      dxy     :     0.028286
 69 H s       :     0.633238  s :     0.633238
      pz      :     0.128337  p :     0.399825
      px      :     0.132222
      py      :     0.139266
      dz2     :     0.013307  d :     0.108358
      dxz     :     0.028001
      dyz     :     0.010932
      dx2y2   :     0.026860
      dxy     :     0.029258
 70 O s       :     3.209133  s :     3.209133
      pz      :     1.474518  p :     4.441905
      px      :     1.555842
      py      :     1.411545
      dz2     :     0.016442  d :     0.073694
      dxz     :     0.018021
      dyz     :     0.005120
      dx2y2   :     0.030503
      dxy     :     0.003607
      f0      :     0.000838  f :     0.019378
      f+1     :     0.005127
      f-1     :     0.002904
      f+2     :     0.003748
      f-2     :     0.000875
      f+3     :     0.002266
      f-3     :     0.003622
 71 H s       :     0.626068  s :     0.626068
      pz      :     0.102366  p :     0.404924
      px      :     0.116687
      py      :     0.185871
      dz2     :     0.011128  d :     0.103793
      dxz     :     0.001975
      dyz     :     0.030499
      dx2y2   :     0.025788
      dxy     :     0.034403
 72 H s       :     0.611930  s :     0.611930
      pz      :     0.145725  p :     0.363369
      px      :     0.132024
      py      :     0.085620
      dz2     :     0.030222  d :     0.095960
      dxz     :     0.026116
      dyz     :     0.018656
      dx2y2   :     0.011682
      dxy     :     0.009284
 73 O s       :     3.215879  s :     3.215879
      pz      :     1.684201  p :     4.529969
      px      :     1.294706
      py      :     1.551062
      dz2     :     0.009486  d :     0.066851
      dxz     :     0.003561
      dyz     :     0.003325
      dx2y2   :     0.013834
      dxy     :     0.036645
      f0      :     0.001200  f :     0.016017
      f+1     :     0.002536
      f-1     :     0.001084
      f+2     :     0.000265
      f-2     :     0.000740
      f+3     :     0.003661
      f-3     :     0.006531
 74 H s       :     0.627335  s :     0.627335
      pz      :     0.116832  p :     0.397266
      px      :     0.130305
      py      :     0.150130
      dz2     :     0.009595  d :     0.099713
      dxz     :     0.019941
      dyz     :     0.015989
      dx2y2   :     0.027722
      dxy     :     0.026466
 75 H s       :     0.616311  s :     0.616311
      pz      :     0.107448  p :     0.354782
      px      :     0.126927
      py      :     0.120407
      dz2     :     0.009285  d :     0.092028
      dxz     :     0.023764
      dyz     :     0.008863
      dx2y2   :     0.022558
      dxy     :     0.027557
 76 O s       :     3.193258  s :     3.193258
      pz      :     1.339921  p :     4.431293
      px      :     1.593595
      py      :     1.497777
      dz2     :     0.036957  d :     0.091910
      dxz     :     0.007547
      dyz     :     0.016948
      dx2y2   :     0.016538
      dxy     :     0.013919
      f0      :     0.008061  f :     0.019967
      f+1     :     0.001755
      f-1     :     0.002391
      f+2     :     0.001234
      f-2     :     0.002214
      f+3     :     0.002461
      f-3     :     0.001851
 77 H s       :     0.623929  s :     0.623929
      pz      :     0.087723  p :     0.385152
      px      :     0.142394
      py      :     0.155035
      dz2     :     0.016496  d :     0.102232
      dxz     :     0.012087
      dyz     :     0.016917
      dx2y2   :     0.031986
      dxy     :     0.024746
 78 H s       :     0.590287  s :     0.590287
      pz      :     0.210114  p :     0.407090
      px      :     0.104602
      py      :     0.092374
      dz2     :     0.030491  d :     0.092903
      dxz     :     0.031766
      dyz     :     0.029904
      dx2y2   :     0.000525
      dxy     :     0.000216
 79 O s       :     3.200673  s :     3.200673
      pz      :     1.461709  p :     4.482258
      px      :     1.546691
      py      :     1.473858
      dz2     :     0.010736  d :     0.083252
      dxz     :     0.026035
      dyz     :     0.017074
      dx2y2   :     0.015856
      dxy     :     0.013551
      f0      :     0.002009  f :     0.016374
      f+1     :     0.003865
      f-1     :     0.001121
      f+2     :     0.004446
      f-2     :     0.000892
      f+3     :     0.001638
      f-3     :     0.002402
 80 H s       :     0.610950  s :     0.610950
      pz      :     0.169480  p :     0.415939
      px      :     0.152133
      py      :     0.094327
      dz2     :     0.030159  d :     0.098176
      dxz     :     0.025323
      dyz     :     0.019106
      dx2y2   :     0.011892
      dxy     :     0.011696
 81 H s       :     0.621609  s :     0.621609
      pz      :     0.093846  p :     0.353989
      px      :     0.096577
      py      :     0.163566
      dz2     :     0.015188  d :     0.092196
      dxz     :     0.006326
      dyz     :     0.023613
      dx2y2   :     0.023616
      dxy     :     0.023452
 82 O s       :     3.207909  s :     3.207909
      pz      :     1.490772  p :     4.459948
      px      :     1.326382
      py      :     1.642793
      dz2     :     0.027563  d :     0.093552
      dxz     :     0.034699
      dyz     :     0.005542
      dx2y2   :     0.013292
      dxy     :     0.012456
      f0      :     0.004500  f :     0.018310
      f+1     :     0.004129
      f-1     :     0.000479
      f+2     :     0.003560
      f-2     :     0.002388
      f+3     :     0.000830
      f-3     :     0.002424
 83 H s       :     0.620163  s :     0.620163
      pz      :     0.148581  p :     0.372054
      px      :     0.115068
      py      :     0.108405
      dz2     :     0.025411  d :     0.098334
      dxz     :     0.025737
      dyz     :     0.016876
      dx2y2   :     0.012849
      dxy     :     0.017461
 84 H s       :     0.616030  s :     0.616030
      pz      :     0.098119  p :     0.339466
      px      :     0.129244
      py      :     0.112103
      dz2     :     0.009501  d :     0.086327
      dxz     :     0.023357
      dyz     :     0.008086
      dx2y2   :     0.022295
      dxy     :     0.023088
 85 O s       :     3.142192  s :     3.142192
      pz      :     1.499875  p :     4.367903
      px      :     1.377613
      py      :     1.490415
      dz2     :     0.026710  d :     0.131527
      dxz     :     0.016246
      dyz     :     0.020023
      dx2y2   :     0.052041
      dxy     :     0.016507
      f0      :     0.000886  f :     0.022272
      f+1     :     0.003981
      f-1     :     0.003334
      f+2     :     0.004959
      f-2     :     0.000198
      f+3     :     0.004461
      f-3     :     0.004453
 86 H s       :     0.609758  s :     0.609758
      pz      :     0.095494  p :     0.385057
      px      :     0.194999
      py      :     0.094565
      dz2     :     0.011077  d :     0.099502
      dxz     :     0.028867
      dyz     :     0.002788
      dx2y2   :     0.027364
      dxy     :     0.029407
 87 H s       :     0.620198  s :     0.620198
      pz      :     0.149691  p :     0.386343
      px      :     0.085001
      py      :     0.151651
      dz2     :     0.031615  d :     0.106843
      dxz     :     0.014916
      dyz     :     0.026263
      dx2y2   :     0.017702
      dxy     :     0.016347
 88 O s       :     3.184409  s :     3.184409
      pz      :     1.398046  p :     4.398264
      px      :     1.489573
      py      :     1.510645
      dz2     :     0.057536  d :     0.133513
      dxz     :     0.013999
      dyz     :     0.026911
      dx2y2   :     0.005392
      dxy     :     0.029675
      f0      :     0.006670  f :     0.026521
      f+1     :     0.004673
      f-1     :     0.008153
      f+2     :     0.000711
      f-2     :     0.001916
      f+3     :     0.001258
      f-3     :     0.003140
 89 H s       :     0.582876  s :     0.582876
      pz      :     0.078047  p :     0.342496
      px      :     0.140282
      py      :     0.124168
      dz2     :     0.007910  d :     0.090893
      dxz     :     0.016043
      dyz     :     0.011727
      dx2y2   :     0.031386
      dxy     :     0.023828
 90 H s       :     0.597219  s :     0.597219
      pz      :     0.241374  p :     0.436960
      px      :     0.095167
      py      :     0.100419
      dz2     :     0.035593  d :     0.097288
      dxz     :     0.028499
      dyz     :     0.028480
      dx2y2   :     0.002290
      dxy     :     0.002426
 91 O s       :     3.211399  s :     3.211399
      pz      :     1.543369  p :     4.523831
      px      :     1.294554
      py      :     1.685908
      dz2     :     0.010315  d :     0.083054
      dxz     :     0.037479
      dyz     :     0.007323
      dx2y2   :     0.018316
      dxy     :     0.009621
      f0      :     0.002486  f :     0.017195
      f+1     :     0.005017
      f-1     :     0.000384
      f+2     :     0.004192
      f-2     :     0.001078
      f+3     :     0.001783
      f-3     :     0.002255
 92 H s       :     0.609273  s :     0.609273
      pz      :     0.191277  p :     0.440108
      px      :     0.124098
      py      :     0.124732
      dz2     :     0.027051  d :     0.099888
      dxz     :     0.023727
      dyz     :     0.021729
      dx2y2   :     0.011467
      dxy     :     0.015915
 93 H s       :     0.609179  s :     0.609179
      pz      :     0.116613  p :     0.398357
      px      :     0.164576
      py      :     0.117169
      dz2     :     0.009777  d :     0.094112
      dxz     :     0.028784
      dyz     :     0.004836
      dx2y2   :     0.021339
      dxy     :     0.029377
 94 O s       :     3.237766  s :     3.237766
      pz      :     1.675608  p :     4.516727
      px      :     1.512906
      py      :     1.328213
      dz2     :     0.009872  d :     0.071084
      dxz     :     0.007064
      dyz     :     0.006402
      dx2y2   :     0.020905
      dxy     :     0.026841
      f0      :     0.001632  f :     0.018328
      f+1     :     0.001030
      f-1     :     0.001568
      f+2     :     0.001353
      f-2     :     0.002009
      f+3     :     0.005164
      f-3     :     0.005573
 95 H s       :     0.604100  s :     0.604100
      pz      :     0.113890  p :     0.384301
      px      :     0.178133
      py      :     0.092278
      dz2     :     0.011280  d :     0.088621
      dxz     :     0.022201
      dyz     :     0.008960
      dx2y2   :     0.026674
      dxy     :     0.019505
 96 H s       :     0.622488  s :     0.622488
      pz      :     0.121446  p :     0.409301
      px      :     0.119138
      py      :     0.168717
      dz2     :     0.009341  d :     0.098931
      dxz     :     0.004009
      dyz     :     0.031361
      dx2y2   :     0.022471
      dxy     :     0.031748
 97 O s       :     3.201792  s :     3.201792
      pz      :     1.463236  p :     4.533114
      px      :     1.588670
      py      :     1.481208
      dz2     :     0.009413  d :     0.072282
      dxz     :     0.022700
      dyz     :     0.017411
      dx2y2   :     0.018218
      dxy     :     0.004540
      f0      :     0.001952  f :     0.015352
      f+1     :     0.003824
      f-1     :     0.000612
      f+2     :     0.005030
      f-2     :     0.000580
      f+3     :     0.000793
      f-3     :     0.002561
 98 H s       :     0.632606  s :     0.632606
      pz      :     0.102341  p :     0.382017
      px      :     0.104296
      py      :     0.175380
      dz2     :     0.017184  d :     0.100866
      dxz     :     0.006403
      dyz     :     0.026798
      dx2y2   :     0.023580
      dxy     :     0.026900
 99 H s       :     0.609672  s :     0.609672
      pz      :     0.175541  p :     0.413553
      px      :     0.149742
      py      :     0.088271
      dz2     :     0.028816  d :     0.095325
      dxz     :     0.025290
      dyz     :     0.018514
      dx2y2   :     0.012137
      dxy     :     0.010569
100 O s       :     3.224124  s :     3.224124
      pz      :     1.391441  p :     4.532950
      px      :     1.574218
      py      :     1.567290
      dz2     :     0.005574  d :     0.065089
      dxz     :     0.023923
      dyz     :     0.019526
      dx2y2   :     0.012772
      dxy     :     0.003293
      f0      :     0.002138  f :     0.016872
      f+1     :     0.003438
      f-1     :     0.000953
      f+2     :     0.004092
      f-2     :     0.003947
      f+3     :     0.001920
      f-3     :     0.000384
101 H s       :     0.615109  s :     0.615109
      pz      :     0.112321  p :     0.383590
      px      :     0.108959
      py      :     0.162310
      dz2     :     0.021363  d :     0.093347
      dxz     :     0.016105
      dyz     :     0.020400
      dx2y2   :     0.018169
      dxy     :     0.017309
102 H s       :     0.623190  s :     0.623190
      pz      :     0.127960  p :     0.380957
      px      :     0.150327
      py      :     0.102670
      dz2     :     0.026304  d :     0.099953
      dxz     :     0.025954
      dyz     :     0.019136
      dx2y2   :     0.014591
      dxy     :     0.013969
103 O s       :     3.236926  s :     3.236926
      pz      :     1.310808  p :     4.448904
      px      :     1.631437
      py      :     1.506659
      dz2     :     0.015656  d :     0.089776
      dxz     :     0.005599
      dyz     :     0.040632
      dx2y2   :     0.014708
      dxy     :     0.013182
      f0      :     0.000892  f :     0.018530
      f+1     :     0.001090
      f-1     :     0.007770
      f+2     :     0.005450
      f-2     :     0.001159
      f+3     :     0.000822
      f-3     :     0.001348
104 H s       :     0.618630  s :     0.618630
      pz      :     0.125336  p :     0.375432
      px      :     0.111479
      py      :     0.138616
      dz2     :     0.024607  d :     0.098935
      dxz     :     0.022085
      dyz     :     0.027987
      dx2y2   :     0.010958
      dxy     :     0.013299
105 H s       :     0.604535  s :     0.604535
      pz      :     0.101909  p :     0.320006
      px      :     0.092405
      py      :     0.125692
      dz2     :     0.019213  d :     0.082062
      dxz     :     0.015479
      dyz     :     0.024424
      dx2y2   :     0.010909
      dxy     :     0.012036
106 O s       :     3.203624  s :     3.203624
      pz      :     1.429774  p :     4.463165
      px      :     1.522892
      py      :     1.510499
      dz2     :     0.023501  d :     0.079740
      dxz     :     0.020824
      dyz     :     0.004021
      dx2y2   :     0.006306
      dxy     :     0.025086
      f0      :     0.002748  f :     0.018517
      f+1     :     0.004732
      f-1     :     0.003216
      f+2     :     0.001458
      f-2     :     0.001392
      f+3     :     0.003708
      f-3     :     0.001263
107 H s       :     0.623776  s :     0.623776
      pz      :     0.090155  p :     0.381492
      px      :     0.125072
      py      :     0.166266
      dz2     :     0.009979  d :     0.101858
      dxz     :     0.009589
      dyz     :     0.020634
      dx2y2   :     0.034646
      dxy     :     0.027011
108 H s       :     0.616814  s :     0.616814
      pz      :     0.161102  p :     0.355819
      px      :     0.103797
      py      :     0.090921
      dz2     :     0.033725  d :     0.094287
      dxz     :     0.026029
      dyz     :     0.023585
      dx2y2   :     0.004872
      dxy     :     0.006077
109 O s       :     3.154751  s :     3.154751
      pz      :     1.469908  p :     4.391497
      px      :     1.373257
      py      :     1.548332
      dz2     :     0.036097  d :     0.106262
      dxz     :     0.012951
      dyz     :     0.010611
      dx2y2   :     0.032441
      dxy     :     0.014162
      f0      :     0.003600  f :     0.020437
      f+1     :     0.005181
      f-1     :     0.002689
      f+2     :     0.000791
      f-2     :     0.001405
      f+3     :     0.001790
      f-3     :     0.004980
110 H s       :     0.615516  s :     0.615516
      pz      :     0.229976  p :     0.449850
      px      :     0.098358
      py      :     0.121516
      dz2     :     0.037656  d :     0.108451
      dxz     :     0.025844
      dyz     :     0.033188
      dx2y2   :     0.005996
      dxy     :     0.005768
111 H s       :     0.626363  s :     0.626363
      pz      :     0.096191  p :     0.382800
      px      :     0.164991
      py      :     0.121617
      dz2     :     0.008966  d :     0.103777
      dxz     :     0.029842
      dyz     :     0.002877
      dx2y2   :     0.028138
      dxy     :     0.033954
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 
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141 Q 
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531 Q 
532 Q 
533 Q 
534 Q 
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536 Q 
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538 Q 
539 Q 
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546 Q 
547 Q 
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606 Q 
607 Q 
608 Q 
609 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      6.3905     6.0000    -0.3905     3.7982     3.7982    -0.0000
  1 H      0.7951     1.0000     0.2049     0.9438     0.9438    -0.0000
  2 H      0.7920     1.0000     0.2080     0.9374     0.9374    -0.0000
  3 C      6.3546     6.0000    -0.3546     3.3612     3.3612    -0.0000
  4 H      0.7791     1.0000     0.2209     0.9386     0.9386    -0.0000
  5 H      0.8178     1.0000     0.1822     0.9526     0.9526     0.0000
  6 C      6.1600     6.0000    -0.1600     3.8294     3.8294     0.0000
  7 H      0.8809     1.0000     0.1191     0.9982     0.9982     0.0000
  8 H      0.8435     1.0000     0.1565     0.9234     0.9234     0.0000
  9 C      6.3268     6.0000    -0.3268     3.4673     3.4673     0.0000
 10 H      0.7994     1.0000     0.2006     0.9305     0.9305     0.0000
 11 H      0.7098     1.0000     0.2902     0.8705     0.8705     0.0000
 12 O      8.4072     8.0000    -0.4072     1.6701     1.6701    -0.0000
 13 H      0.8634     1.0000     0.1366     1.0821     1.0821    -0.0000
 14 O      8.4529     8.0000    -0.4529     2.0719     2.0719    -0.0000
 15 H      0.7288     1.0000     0.2712     0.9492     0.9492     0.0000
 16 O      8.6366     8.0000    -0.6366     1.8714     1.8714    -0.0000
 17 H      0.7304     1.0000     0.2696     0.9852     0.9852    -0.0000
 18 H      0.6923     1.0000     0.3077     0.9568     0.9568     0.0000
 19 O      8.3734     8.0000    -0.3734     2.0194     2.0194     0.0000
 20 H      0.8002     1.0000     0.1998     1.0178     1.0178     0.0000
 21 H      0.7653     1.0000     0.2347     0.9896     0.9896     0.0000
 22 O      8.6606     8.0000    -0.6606     2.0113     2.0113    -0.0000
 23 H      0.7098     1.0000     0.2902     0.9125     0.9125    -0.0000
 24 H      0.6673     1.0000     0.3327     0.9185     0.9185    -0.0000
 25 O      8.5658     8.0000    -0.5658     1.9633     1.9633    -0.0000
 26 H      0.7053     1.0000     0.2947     0.9429     0.9429     0.0000
 27 H      0.7410     1.0000     0.2590     0.9788     0.9788    -0.0000
 28 O      8.5377     8.0000    -0.5377     2.0383     2.0383    -0.0000
 29 H      0.7945     1.0000     0.2055     0.9850     0.9850    -0.0000
 30 H      0.6852     1.0000     0.3148     0.9077     0.9077     0.0000
 31 O      8.5175     8.0000    -0.5175     1.9000     1.9000    -0.0000
 32 H      0.7264     1.0000     0.2736     0.9941     0.9941    -0.0000
 33 H      0.7795     1.0000     0.2205     1.0045     1.0045    -0.0000
 34 O      8.5558     8.0000    -0.5558     1.9597     1.9597     0.0000
 35 H      0.7202     1.0000     0.2798     0.9785     0.9785     0.0000
 36 H      0.7351     1.0000     0.2649     0.9850     0.9850     0.0000
 37 O      8.4476     8.0000    -0.4476     1.9801     1.9801     0.0000
 38 H      0.7553     1.0000     0.2447     0.9774     0.9774     0.0000
 39 H      0.7728     1.0000     0.2272     0.9746     0.9746     0.0000
 40 O      8.5920     8.0000    -0.5920     1.8849     1.8849    -0.0000
 41 H      0.7020     1.0000     0.2980     0.9447     0.9447     0.0000
 42 H      0.6730     1.0000     0.3270     0.9227     0.9227     0.0000
 43 O      8.6477     8.0000    -0.6477     1.7766     1.7766     0.0000
 44 H      0.6398     1.0000     0.3602     0.8880     0.8880     0.0000
 45 H      0.7159     1.0000     0.2841     0.9483     0.9483    -0.0000
 46 O      8.4189     8.0000    -0.4189     1.9411     1.9411     0.0000
 47 H      0.8086     1.0000     0.1914     1.0205     1.0205     0.0000
 48 H      0.7058     1.0000     0.2942     0.9412     0.9412     0.0000
 49 O      8.6717     8.0000    -0.6717     1.8299     1.8299    -0.0000
 50 H      0.6335     1.0000     0.3665     0.8643     0.8643     0.0000
 51 H      0.6808     1.0000     0.3192     0.9193     0.9193    -0.0000
 52 O      8.6156     8.0000    -0.6156     1.8521     1.8521    -0.0000
 53 H      0.7216     1.0000     0.2784     1.0245     1.0245    -0.0000
 54 H      0.7075     1.0000     0.2925     0.9768     0.9768    -0.0000
 55 O      8.5952     8.0000    -0.5952     1.7964     1.7964    -0.0000
 56 H      0.6722     1.0000     0.3278     0.8856     0.8856     0.0000
 57 H      0.7492     1.0000     0.2508     0.9972     0.9972     0.0000
 58 O      8.6183     8.0000    -0.6183     1.8822     1.8822     0.0000
 59 H      0.6497     1.0000     0.3503     0.9016     0.9016    -0.0000
 60 H      0.7470     1.0000     0.2530     0.9580     0.9580     0.0000
 61 O      8.5861     8.0000    -0.5861     1.9318     1.9318     0.0000
 62 H      0.6686     1.0000     0.3314     0.9278     0.9278    -0.0000
 63 H      0.7037     1.0000     0.2963     0.9389     0.9389     0.0000
 64 O      8.6083     8.0000    -0.6083     1.8384     1.8384     0.0000
 65 H      0.6877     1.0000     0.3123     0.9572     0.9572     0.0000
 66 H      0.7249     1.0000     0.2751     0.9640     0.9640     0.0000
 67 O      8.5551     8.0000    -0.5551     1.8816     1.8816    -0.0000
 68 H      0.7107     1.0000     0.2893     0.9504     0.9504    -0.0000
 69 H      0.7301     1.0000     0.2699     0.9848     0.9848    -0.0000
 70 O      8.5027     8.0000    -0.5027     1.9231     1.9231    -0.0000
 71 H      0.7434     1.0000     0.2566     0.9544     0.9544    -0.0000
 72 H      0.7288     1.0000     0.2712     0.9651     0.9651     0.0000
 73 O      8.5920     8.0000    -0.5920     1.8509     1.8509    -0.0000
 74 H      0.7281     1.0000     0.2719     0.9720     0.9720    -0.0000
 75 H      0.6789     1.0000     0.3211     0.9417     0.9417    -0.0000
 76 O      8.6085     8.0000    -0.6085     1.8272     1.8272     0.0000
 77 H      0.7111     1.0000     0.2889     0.9390     0.9390     0.0000
 78 H      0.6748     1.0000     0.3252     0.9215     0.9215     0.0000
 79 O      8.5918     8.0000    -0.5918     1.8904     1.8904    -0.0000
 80 H      0.6756     1.0000     0.3244     0.9350     0.9350     0.0000
 81 H      0.7269     1.0000     0.2731     0.9796     0.9796    -0.0000
 82 O      8.5219     8.0000    -0.5219     1.9273     1.9273    -0.0000
 83 H      0.7201     1.0000     0.2799     0.9551     0.9551     0.0000
 84 H      0.7401     1.0000     0.2599     0.9691     0.9691    -0.0000
 85 O      8.5353     8.0000    -0.5353     2.1594     2.1594    -0.0000
 86 H      0.7453     1.0000     0.2547     0.9311     0.9311     0.0000
 87 H      0.7046     1.0000     0.2954     0.9380     0.9380    -0.0000
 88 O      8.6674     8.0000    -0.6674     1.9670     1.9670    -0.0000
 89 H      0.6123     1.0000     0.3877     0.8466     0.8466     0.0000
 90 H      0.6865     1.0000     0.3135     0.9124     0.9124     0.0000
 91 O      8.5976     8.0000    -0.5976     1.7619     1.7619    -0.0000
 92 H      0.7118     1.0000     0.2882     0.9490     0.9490     0.0000
 93 H      0.7278     1.0000     0.2722     0.9694     0.9694    -0.0000
 94 O      8.5401     8.0000    -0.5401     1.9154     1.9154    -0.0000
 95 H      0.7016     1.0000     0.2984     0.9640     0.9640    -0.0000
 96 H      0.7587     1.0000     0.2413     1.0141     1.0141    -0.0000
 97 O      8.6232     8.0000    -0.6232     1.8409     1.8409     0.0000
 98 H      0.7102     1.0000     0.2898     0.9636     0.9636     0.0000
 99 H      0.6849     1.0000     0.3151     0.9678     0.9678     0.0000
100 O      8.5959     8.0000    -0.5959     1.8526     1.8526    -0.0000
101 H      0.7157     1.0000     0.2843     0.9724     0.9724    -0.0000
102 H      0.6939     1.0000     0.3061     0.9607     0.9607    -0.0000
103 O      8.5793     8.0000    -0.5793     1.9663     1.9663     0.0000
104 H      0.6888     1.0000     0.3112     0.9343     0.9343     0.0000
105 H      0.7049     1.0000     0.2951     0.9457     0.9457    -0.0000
106 O      8.5256     8.0000    -0.5256     1.9323     1.9323     0.0000
107 H      0.7058     1.0000     0.2942     0.9467     0.9467    -0.0000
108 H      0.7336     1.0000     0.2664     0.9828     0.9828     0.0000
109 O      8.4886     8.0000    -0.4886     1.9720     1.9720     0.0000
110 H      0.7518     1.0000     0.2482     0.9830     0.9830     0.0000
111 H      0.7457     1.0000     0.2543     0.9560     0.9560     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
133 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
134 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
135 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
136 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
137 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
138 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
139 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
140 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
141 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
142 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
143 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
144 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
145 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
146 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
147 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
148 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
149 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
150 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
151 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
152 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
153 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
154 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
155 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
156 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
157 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
158 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
159 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
160 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
161 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
162 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
163 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
164 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
165 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
166 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
167 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
168 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
169 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
170 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
171 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
172 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
173 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
174 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
175 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
176 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
177 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
178 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
179 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
180 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
181 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
182 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
183 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
184 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
185 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
186 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
187 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
188 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
189 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
190 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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456 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
457 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
458 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
459 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0173 B(  0-C ,  2-H ) :   1.0444 B(  0-C ,  3-C ) :   0.6294 
B(  0-C ,  6-C ) :   0.1016 B(  0-C , 14-O ) :   1.0426 B(  3-C ,  4-H ) :   0.9943 
B(  3-C ,  5-H ) :   1.0045 B(  3-C ,  6-C ) :   0.7013 B(  3-C ,  9-C ) :   0.1115 
B(  3-C , 55-O ) :   0.1227 B(  6-C ,  7-H ) :   1.0782 B(  6-C ,  8-H ) :   0.9633 
B(  6-C ,  9-C ) :   0.8085 B(  9-C , 10-H ) :   0.9956 B(  9-C , 11-H ) :   0.8816 
B(  9-C , 12-O ) :   0.6372 B( 12-O , 13-H ) :   1.0069 B( 14-O , 15-H ) :   0.9745 
B( 14-O ,109-O ) :   0.1128 B( 16-O , 17-H ) :   0.9033 B( 16-O , 18-H ) :   0.8838 
B( 19-O , 20-H ) :   0.9747 B( 19-O , 21-H ) :   0.9115 B( 19-O , 53-H ) :   0.1077 
B( 22-O , 23-H ) :   0.9717 B( 22-O , 24-H ) :   0.8386 B( 25-O , 26-H ) :   0.9029 
B( 25-O , 27-H ) :   0.9365 B( 28-O , 29-H ) :   0.9842 B( 28-O , 30-H ) :   0.8653 
B( 31-O , 32-H ) :   0.8872 B( 31-O , 33-H ) :   0.9806 B( 34-O , 35-H ) :   0.9344 
B( 34-O , 36-H ) :   0.9663 B( 37-O , 38-H ) :   0.9705 B( 37-O , 39-H ) :   0.9683 
B( 40-O , 41-H ) :   0.9308 B( 40-O , 42-H ) :   0.8787 B( 43-O , 44-H ) :   0.8809 
B( 43-O , 45-H ) :   0.8770 B( 46-O , 47-H ) :   0.9774 B( 46-O , 48-H ) :   0.9207 
B( 49-O , 50-H ) :   0.8314 B( 49-O , 51-H ) :   0.9175 B( 52-O , 53-H ) :   0.8971 
B( 52-O , 54-H ) :   0.9656 B( 55-O , 56-H ) :   0.8323 B( 55-O , 57-H ) :   0.9434 
B( 58-O , 59-H ) :   0.8990 B( 58-O , 60-H ) :   0.8990 B( 61-O , 62-H ) :   0.8443 
B( 61-O , 63-H ) :   0.9291 B( 64-O , 65-H ) :   0.8675 B( 64-O , 66-H ) :   0.9052 
B( 67-O , 68-H ) :   0.8917 B( 67-O , 69-H ) :   0.9727 B( 70-O , 71-H ) :   0.9094 
B( 70-O , 72-H ) :   0.9472 B( 73-O , 74-H ) :   0.9104 B( 73-O , 75-H ) :   0.9264 
B( 76-O , 77-H ) :   0.9273 B( 76-O , 78-H ) :   0.8407 B( 79-O , 80-H ) :   0.8669 
B( 79-O , 81-H ) :   0.9642 B( 82-O , 83-H ) :   0.9433 B( 82-O , 84-H ) :   0.9437 
B( 85-O , 86-H ) :   0.9383 B( 85-O , 87-H ) :   0.9635 B( 88-O , 89-H ) :   0.8705 
B( 88-O , 90-H ) :   0.8913 B( 91-O , 92-H ) :   0.8686 B( 91-O , 93-H ) :   0.8897 
B( 94-O , 95-H ) :   0.9103 B( 94-O , 96-H ) :   0.9520 B( 97-O , 98-H ) :   0.9467 
B( 97-O , 99-H ) :   0.9099 B(100-O ,101-H ) :   0.9080 B(100-O ,102-H ) :   0.9483 
B(103-O ,104-H ) :   0.9282 B(103-O ,105-H ) :   0.9347 B(106-O ,107-H ) :   0.9334 
B(106-O ,108-H ) :   0.9646 B(109-O ,110-H ) :   0.9299 B(109-O ,111-H ) :   0.9414 


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

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

Total SCF time: 0 days 0 hours 12 min 47 sec 

Total time                  ....     767.252 sec
Sum of individual times     ....     746.727 sec  ( 97.3%)

Fock matrix formation       ....     669.803 sec  ( 87.3%)
  Split-RI-J                ....      54.724 sec  (  8.2% of F)
  Chain of spheres X        ....     567.443 sec  ( 84.7% of F)
  XC integration            ....      38.434 sec  (  5.7% of F)
    Basis function eval.    ....       7.068 sec  ( 18.4% of XC)
    Density eval.           ....      16.376 sec  ( 42.6% of XC)
    XC-Functional eval.     ....       0.296 sec  (  0.8% of XC)
    XC-Potential eval.      ....       9.896 sec  ( 25.7% of XC)
Diagonalization             ....      12.453 sec  (  1.6%)
Density matrix formation    ....       2.276 sec  (  0.3%)
Population analysis         ....       4.057 sec  (  0.5%)
Initial guess               ....       6.853 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      13.536 sec  (  1.8%)
SOSCF solution              ....      13.209 sec  (  1.7%)
Grid generation             ....      24.541 sec  (  3.2%)

Maximum memory used throughout the entire SCF-calculation: 1226.1 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2915.987969976778
-------------------------   --------------------



           ************************************************************
           *        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                  ...  610
Basis set dimensions             ... 2784
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 29.3 sec)
RI-J gradient            (SHARK) ... done ( 13.1 sec)
COSX-gradient                    ... done (161.1 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1494 FIXED CARTESIAN COORDINATES
   1   C   :    0.009348722    0.035225731   -0.010089388
   2   H   :    0.001945102   -0.006993521   -0.000283504
   3   H   :   -0.008494361   -0.001183253   -0.007342402
   4   C   :    0.020950765    0.023183431    0.015673786
   5   H   :   -0.017392654    0.005034118    0.018918968
   6   H   :   -0.009509294   -0.015879932   -0.018975846
   7   C   :   -0.009118595    0.020042794    0.005775895
   8   H   :    0.005017605   -0.014132869   -0.005151037
   9   H   :   -0.001228448    0.003500551    0.004212932
  10   C   :    0.015969630   -0.007754564    0.000333127
  11   H   :   -0.018992430   -0.007888730    0.008573639
  12   H   :   -0.009290012    0.008404142   -0.019510560
  13   O   :    0.051362817    0.003389540   -0.028736349
  14   H   :   -0.007821439   -0.020865577    0.028270064
  15   O   :   -0.009583424    0.000226266    0.018156155
  16   H   :   -0.009690837   -0.017445505    0.005094215
  17   O   :    0.006813843    0.015323263   -0.055863988
  18   H   :   -0.008564479    0.000213191    0.025526756
  19   H   :    0.001103510   -0.017732169    0.020554113
  20   O   :    0.005322958   -0.010356917    0.023915483
  21   H   :   -0.018458329    0.024147603   -0.042021687
  22   H   :    0.008976879    0.001295920    0.013939506
  23   O   :   -0.020330140    0.000323885    0.000473623
  24   H   :   -0.004566545   -0.009618507   -0.002895994
  25   H   :    0.031000655    0.010200064   -0.000114045
  26   O   :    0.020542976   -0.007567745    0.005337097
  27   H   :   -0.014705519    0.015879213   -0.007068510
  28   H   :   -0.007098955   -0.009497216   -0.000401586
  29   O   :   -0.008201247   -0.019232816   -0.032969339
  30   H   :   -0.026769238    0.025326787    0.014923151
  31   H   :    0.025451935   -0.003281386    0.008550840
  32   O   :   -0.046626299   -0.017198811   -0.011166976
  33   H   :   -0.027327886   -0.011083941   -0.006705435
  34   H   :    0.072986234    0.024773387    0.032683276
  35   O   :    0.006770769    0.017847765    0.018685529
  36   H   :    0.001167449   -0.005534969   -0.006503402
  37   H   :   -0.011497896   -0.012171608    0.003733826
  38   O   :   -0.007883273    0.001787166    0.001343530
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 597   Q   :    0.053102497   -0.035656788   -0.276779711
 598   Q   :   -0.218271625    0.226959644    0.051086445
 599   Q   :   -0.232926172   -0.154540959    0.070856167
 600   Q   :    0.049799290    0.119038110   -0.221578890
 601   Q   :    0.197246608    0.039224335    0.162694499
 602   Q   :    0.004780275   -0.227735693   -0.138297086
 603   Q   :    0.108089307    0.233316120   -0.082379397
 604   Q   :   -0.121607614   -0.008915491    0.221097911
 605   Q   :    0.045662098    0.148415904   -0.265440427
 606   Q   :    0.158820210   -0.256986202    0.055687888
 607   Q   :   -0.196478662    0.110728528    0.212493270
 608   Q   :    0.197433681   -0.179751098   -0.032648647
 609   Q   :   -0.037430119    0.175084625    0.202940376
 610   Q   :   -0.160123266    0.008404922   -0.164475595

Difference to translation invariance:
           :    0.0001082043   -0.0001172287    0.0002502193

Difference to rotation invariance:
           :    0.0031150941   -0.0052225788   -0.0110343400

Norm of the cartesian gradient     ...    6.1760007310
RMS gradient                       ...    0.1443716081
MAX gradient                       ...    0.3335046404

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

Total SCF gradient time            ...      249.907 sec

One electron gradient       ....      29.324 sec  ( 11.7%)
RI-J Coulomb gradient       ....      13.053 sec  (  5.2%)
COSX gradient               ....     161.051 sec  ( 64.4%)
XC gradient                 ....      19.498 sec  (  7.8%)

Maximum memory used throughout the entire SCFGRAD-calculation: 893.1 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                                         ... final002.orca.gbw
Electron density                                ... final002.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.410370, 18.992564 21.483751)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      1.85450       0.70945      -1.46078
Nuclear contribution   :     -1.81487     -14.00062      14.47388
                        -----------------------------------------
Total Dipole Moment    :      0.03963     -13.29117      13.01311
                        -----------------------------------------
Magnitude (a.u.)       :     18.60101
Magnitude (Debye)      :     47.28002



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001825     0.001476     0.001227 
Rotational constants in MHz :    54.722004    44.242388    36.786376 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -7.791739    -4.189626    16.362565 
x,y,z [Debye]:   -19.805028   -10.649183    41.590336 

 

Timings for individual modules:

Sum of individual times         ...     1041.615 sec (=  17.360 min)
GTO integral calculation        ...       14.849 sec (=   0.247 min)   1.4 %
SCF iterations                  ...      772.243 sec (=  12.871 min)  74.1 %
SCF Gradient evaluation         ...      254.523 sec (=   4.242 min)  24.4 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 17 minutes 29 seconds 983 msec
