
                                 *****************
                                 * 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 = final051.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  11.65  12.27  11.74  #1
| 28>   H  12.49  12.66  12.35  #2
| 29>   H  10.78  12.75  12.04  #3
| 30>   C  11.53  10.79  11.84  #4
| 31>   H  12.48  10.3  11.57  #5
| 32>   H  11.53  10.65  12.93  #6
| 33>   C  10.27  10.21  11.21  #7
| 34>   H  9.71  10.94  10.64  #8
| 35>   H  9.59  9.88  12.01  #9
| 36>   C  10.42  8.99  10.31  #10
| 37>   H  9.42  8.44  10.22  #11
| 38>   H  11.24  8.39  10.76  #12
| 39>   O  10.79  9.35  8.98  #13
| 40>   H  11.71  9.69  8.98  #14
| 41>   O  11.82  12.67  10.31  #15
| 42>   H  12.25  13.51  10.3  #16
| 43>   O  12.47  15.32  10.93  #17
| 44>   H  13.39  15.64  10.89  #18
| 45>   H  12.39  15  11.87  #19
| 46>   O  13.64  9.33  14.29  #20
| 47>   H  14.14  9.28  13.43  #21
| 48>   H  12.78  8.84  14.08  #22
| 49>   O  11.68  6.65  8.19  #23
| 50>   H  11.46  7.55  8.39  #24
| 51>   H  10.81  6.25  8.17  #25
| 52>   O  14.04  12.3  15.19  #26
| 53>   H  13.6  12.11  15.96  #27
| 54>   H  13.95  11.56  14.62  #28
| 55>   O  14.52  8.79  11.66  #29
| 56>   H  15.27  8.2  11.68  #30
| 57>   H  14.49  9.04  10.76  #31
| 58>   O  11.1  7.53  13.84  #32
| 59>   H  10.22  7.1  13.9  #33
| 60>   H  11.65  6.83  13.42  #34
| 61>   O  12.93  4.43  9.11  #35
| 62>   H  12.32  5.13  8.79  #36
| 63>   H  12.67  3.62  8.63  #37
| 64>   O  15.04  7.85  16.29  #38
| 65>   H  14.45  8.33  15.71  #39
| 66>   H  15.88  7.64  15.76  #40
| 67>   O  9.56  9.71  6.37  #41
| 68>   H  9.08  8.88  6.16  #42
| 69>   H  10.16  9.48  7.14  #43
| 70>   O  15.81  14.5  15.42  #44
| 71>   H  16.06  14.79  14.51  #45
| 72>   H  15.27  13.69  15.33  #46
| 73>   O  15.04  13.32  9.24  #47
| 74>   H  15.59  12.57  9.56  #48
| 75>   H  14.46  12.79  8.67  #49
| 76>   O  12.94  6.47  11.83  #50
| 77>   H  13.41  7.31  11.83  #51
| 78>   H  13.73  5.89  12.05  #52
| 79>   O  7.55  10.05  8.84  #53
| 80>   H  7.5  9.3  9.43  #54
| 81>   H  8.46  10.08  8.58  #55
| 82>   O  12.83  11.53  8.21  #56
| 83>   H  12.28  11.76  7.5  #57
| 84>   H  12.29  11.95  8.93  #58
| 85>   O  17.22  7.78  11.69  #59
| 86>   H  17.4  7.49  12.55  #60
| 87>   H  17.98  8.38  11.49  #61
| 88>   O  13.73  6.23  6.43  #62
| 89>   H  13.98  5.29  6.43  #63
| 90>   H  13.19  6.31  7.19  #64
| 91>   O  7.01  12.49  10.01  #65
| 92>   H  6.28  13  9.54  #66
| 93>   H  7.12  11.67  9.55  #67
| 94>   O  8.85  5.74  7.9  #68
| 95>   H  8.35  6.12  8.65  #69
| 96>   H  8.71  6.36  7.1  #70
| 97>   O  15.91  11.18  17.82  #71
| 98>   H  15.49  11.97  18.19  #72
| 99>   H  15.72  11.13  16.84  #73
|100>   O  16.41  11.13  9.27  #74
|101>   H  15.87  10.36  9.1  #75
|102>   H  17  10.87  10.05  #76
|103>   O  14.01  9  8.72  #77
|104>   H  14.56  8.53  8.04  #78
|105>   H  13.77  9.77  8.13  #79
|106>   O  12.65  11.87  17.64  #80
|107>   H  11.77  12.21  17.45  #81
|108>   H  13.18  12.52  18.07  #82
|109>   O  13.11  18.19  12.43  #83
|110>   H  12.55  17.4  12.42  #84
|111>   H  12.82  18.54  11.62  #85
|112>   O  12.05  15.41  13.81  #86
|113>   H  12.08  14.57  14.29  #87
|114>   H  12.31  15.94  14.6  #88
|115>   O  15.25  15.45  10.8  #89
|116>   H  15.79  16.01  10.24  #90
|117>   H  15.16  14.62  10.26  #91
|118>   O  8.22  5.79  10.65  #92
|119>   H  8.93  5.11  10.73  #93
|120>   H  7.44  5.29  10.76  #94
|121>   O  10.96  12.95  15.04  #95
|122>   H  10.77  12.03  15.36  #96
|123>   H  10.15  13.28  14.64  #97
|124>   O  10.6  15.96  9.15  #98
|125>   H  11.38  15.94  9.69  #99
|126>   H  10.82  16.74  8.56  #100
|127>   O  6.89  8.33  11.01  #101
|128>   H  7.27  7.5  11.31  #102
|129>   H  6.81  8.86  11.86  #103
|130>   Q  0.6645  12.33$  18.43$  7.85$
|131>   Q  0.6645  12.08$  17.74$  6.54$
|132>   Q  -1.3290  11.85$  18.05$  7.28$
|133>   Q  0.6645  9.57$  19.57$  11.33$
|134>   Q  0.6645  9.64$  20.15$  12.64$
|135>   Q  -1.3290  9.5$  19.53$  12.13$
|136>   Q  0.6645  10.95$  12.16$  5.58$
|137>   Q  0.6645  12.08$  12.02$  4.51$
|138>   Q  -1.3290  11.76$  12.07$  5.29$
|139>   Q  0.6645  7.93$  6.91$  5.02$
|140>   Q  0.6645  9.51$  6.75$  5.01$
|141>   Q  -1.3290  8.73$  6.99$  5.31$
|142>   Q  0.6645  8.55$  16.2$  9$
|143>   Q  0.6645  7.69$  16.93$  10.04$
|144>   Q  -1.3290  7.82$  16.5$  9.33$
|145>   Q  0.6645  14.37$  16.53$  3.53$
|146>   Q  0.6645  13.52$  16.77$  2.21$
|147>   Q  -1.3290  14.23$  16.66$  2.7$
|148>   Q  0.6645  3.67$  8.3$  6.61$
|149>   Q  0.6645  4.74$  8.91$  5.74$
|150>   Q  -1.3290  3.95$  8.83$  6.02$
|151>   Q  0.6645  18.04$  17.55$  10.3$
|152>   Q  0.6645  19.46$  18.3$  10.03$
|153>   Q  -1.3290  18.87$  17.63$  10.1$
|154>   Q  0.6645  4.17$  8.81$  16.14$
|155>   Q  0.6645  3.95$  8.27$  14.76$
|156>   Q  -1.3290  4.26$  8.78$  15.32$
|157>   Q  0.6645  11.58$  20.59$  8.78$
|158>   Q  0.6645  12.81$  21.38$  8.02$
|159>   Q  -1.3290  12.03$  21.25$  8.4$
|160>   Q  0.6645  8.77$  7.71$  20.39$
|161>   Q  0.6645  8.61$  8.56$  21.66$
|162>   Q  -1.3290  8.5$  7.89$  21.16$
|163>   Q  0.6645  6.39$  10.75$  5.56$
|164>   Q  0.6645  6.53$  10.07$  6.97$
|165>   Q  -1.3290  6.49$  10.12$  6.11$
|166>   Q  0.6645  -0.42$  9.69$  10.15$
|167>   Q  0.6645  0.55$  8.73$  11.01$
|168>   Q  -1.3290  0.33$  9.32$  10.45$
|169>   Q  0.6645  9.06$  2.52$  9.03$
|170>   Q  0.6645  9.47$  1.99$  10.3$
|171>   Q  -1.3290  8.91$  2.25$  9.78$
|172>   Q  0.6645  9.17$  0.91$  13.52$
|173>   Q  0.6645  8.25$  -0.05$  14.34$
|174>   Q  -1.3290  8.62$  0.27$  13.65$
|175>   Q  0.6645  5.45$  13.19$  12.92$
|176>   Q  0.6645  6.54$  12.92$  11.83$
|177>   Q  -1.3290  6.23$  13.08$  12.62$
|178>   Q  0.6645  1.97$  6.57$  12.26$
|179>   Q  0.6645  0.67$  6.42$  11.58$
|180>   Q  -1.3290  1.23$  6.84$  12.01$
|181>   Q  0.6645  12.89$  7.45$  16.75$
|182>   Q  0.6645  11.4$  7.49$  16.09$
|183>   Q  -1.3290  12.07$  7.21$  16.6$
|184>   Q  0.6645  10.03$  17.31$  3.88$
|185>   Q  0.6645  9.16$  18.51$  3.68$
|186>   Q  -1.3290  9.91$  18.12$  3.78$
|187>   Q  0.6645  7.89$  13.16$  4.26$
|188>   Q  0.6645  7.62$  13.16$  2.73$
|189>   Q  -1.3290  7.57$  13.43$  3.53$
|190>   Q  0.6645  20.34$  10.75$  15.85$
|191>   Q  0.6645  21.35$  11.03$  14.81$
|192>   Q  -1.3290  21.05$  10.66$  15.48$
|193>   Q  0.6645  4.52$  8.02$  18.61$
|194>   Q  0.6645  4.01$  9.43$  18.43$
|195>   Q  -1.3290  4.19$  8.63$  18.17$
|196>   Q  0.6645  13.36$  10.73$  3.33$
|197>   Q  0.6645  11.86$  10.4$  3.06$
|198>   Q  -1.3290  12.6$  10.79$  2.95$
|199>   Q  0.6645  18.27$  12.13$  4.79$
|200>   Q  0.6645  17.08$  12.89$  5.64$
|201>   Q  -1.3290  17.88$  12.76$  5.27$
|202>   Q  0.6645  2.78$  12.76$  11.02$
|203>   Q  0.6645  3.17$  13.86$  10.09$
|204>   Q  -1.3290  2.94$  13.56$  10.81$
|205>   Q  0.6645  19.09$  2.98$  9.39$
|206>   Q  0.6645  18.22$  3.92$  10.09$
|207>   Q  -1.3290  18.71$  3.25$  10.04$
|208>   Q  0.6645  14.97$  18.19$  12.94$
|209>   Q  0.6645  16.31$  17.3$  13.18$
|210>   Q  -1.3290  15.8$  18.01$  13.13$
|211>   Q  0.6645  3.75$  11.56$  19.14$
|212>   Q  0.6645  4.81$  11.84$  18.04$
|213>   Q  -1.3290  4.49$  11.49$  18.75$
|214>   Q  0.6645  6.44$  10.81$  12.91$
|215>   Q  0.6645  5.68$  9.8$  13.7$
|216>   Q  -1.3290  6.33$  10.08$  13.28$
|217>   Q  0.6645  7.68$  9.63$  19.01$
|218>   Q  0.6645  6.27$  9.81$  18.75$
|219>   Q  -1.3290  6.93$  9.35$  18.88$
|220>   Q  0.6645  11.17$  18.25$  20.64$
|221>   Q  0.6645  10.52$  18.14$  19.23$
|222>   Q  -1.3290  10.95$  17.85$  19.91$
|223>   Q  0.6645  21.22$  17.03$  7.92$
|224>   Q  0.6645  19.79$  17.07$  8.3$
|225>   Q  -1.3290  20.39$  17$  7.77$
|226>   Q  0.6645  9.55$  15.93$  16.94$
|227>   Q  0.6645  9.24$  16.51$  15.5$
|228>   Q  -1.3290  9.2$  16.45$  16.33$
|229>   Q  0.6645  12.51$  19.44$  13.75$
|230>   Q  0.6645  12.77$  20.34$  14.97$
|231>   Q  -1.3290  12.41$  20.13$  14.24$
|232>   Q  0.6645  21.78$  8.06$  6.74$
|233>   Q  0.6645  20.15$  8.19$  6.46$
|234>   Q  -1.3290  21.03$  8.05$  6.29$
|235>   Q  0.6645  0.98$  8.32$  8.74$
|236>   Q  0.6645  1.42$  7.03$  8.02$
|237>   Q  -1.3290  1.2$  7.85$  8.07$
|238>   Q  0.6645  5.27$  6.35$  6.55$
|239>   Q  0.6645  4.74$  6.47$  8$
|240>   Q  -1.3290  4.73$  6.21$  7.19$
|241>   Q  0.6645  6.23$  4.23$  13.11$
|242>   Q  0.6645  5.81$  5.36$  14.11$
|243>   Q  -1.3290  6.09$  5.05$  13.38$
|244>   Q  0.6645  14.41$  21.75$  11.48$
|245>   Q  0.6645  15.67$  21$  10.99$
|246>   Q  -1.3290  14.89$  21.34$  10.91$
|247>   Q  0.6645  6.49$  16.34$  14.55$
|248>   Q  0.6645  5.59$  15.92$  13.39$
|249>   Q  -1.3290  6.12$  16.42$  13.81$
|250>   Q  0.6645  15.61$  20.68$  7.31$
|251>   Q  0.6645  16.76$  19.52$  7.08$
|252>   Q  -1.3290  16.26$  20.13$  7.51$
|253>   Q  0.6645  13.21$  15.57$  19.36$
|254>   Q  0.6645  12.15$  16.68$  19.01$
|255>   Q  -1.3290  12.65$  15.99$  18.86$
|256>   Q  0.6645  7.76$  14.08$  15.87$
|257>   Q  0.6645  8.72$  13.58$  17.14$
|258>   Q  -1.3290  7.99$  13.64$  16.63$
|259>   Q  0.6645  4.71$  3.4$  9.19$
|260>   Q  0.6645  3.95$  4.35$  8.07$
|261>   Q  -1.3290  4.09$  3.65$  8.61$
|262>   Q  0.6645  12.27$  13.78$  5.72$
|263>   Q  0.6645  11.66$  14.94$  5.11$
|264>   Q  -1.3290  12.25$  14.58$  5.55$
|265>   Q  0.6645  8.02$  22.65$  8.74$
|266>   Q  0.6645  7.18$  21.47$  8.07$
|267>   Q  -1.3290  7.86$  21.87$  8.37$
|268>   Q  0.6645  5.52$  11.43$  15.98$
|269>   Q  0.6645  4.21$  11.77$  15.05$
|270>   Q  -1.3290  4.81$  11.87$  15.67$
|271>   Q  0.6645  5.09$  18.97$  15.46$
|272>   Q  0.6645  6.02$  20.05$  15.74$
|273>   Q  -1.3290  5.82$  19.28$  15.55$
|274>   Q  0.6645  2.68$  12.01$  5.54$
|275>   Q  0.6645  2.94$  10.61$  5.34$
|276>   Q  -1.3290  2.61$  11.31$  5.14$
|277>   Q  0.6645  8.26$  15.54$  6.89$
|278>   Q  0.6645  7.06$  15.81$  5.78$
|279>   Q  -1.3290  7.89$  15.79$  6.08$
|280>   Q  0.6645  3.01$  10.32$  14.54$
|281>   Q  0.6645  2.96$  10.38$  12.96$
|282>   Q  -1.3290  2.88$  10.66$  13.75$
|283>   Q  0.6645  14.38$  17.19$  5.87$
|284>   Q  0.6645  13.34$  16.16$  5.42$
|285>   Q  -1.3290  13.77$  16.87$  5.4$
|286>   Q  0.6645  16.56$  14.12$  8.04$
|287>   Q  0.6645  17.32$  14.8$  7.08$
|288>   Q  -1.3290  17.19$  14.53$  7.82$
|289>   Q  0.6645  9.28$  10.69$  16.25$
|290>   Q  0.6645  10.27$  9.82$  17.17$
|291>   Q  -1.3290  10.01$  10.26$  16.47$
|292>   Q  0.6645  15.96$  17.89$  15.65$
|293>   Q  0.6645  16.25$  18.21$  17.16$
|294>   Q  -1.3290  16.34$  18.28$  16.33$
|295>   Q  0.6645  3.92$  14.79$  8.34$
|296>   Q  0.6645  2.82$  14.06$  7.47$
|297>   Q  -1.3290  3.13$  14.53$  8.12$
|298>   Q  0.6645  18.14$  17.43$  16.11$
|299>   Q  0.6645  19.36$  17.14$  17.11$
|300>   Q  -1.3290  18.85$  17.03$  16.43$
|301>   Q  0.6645  9.62$  19.51$  17.37$
|302>   Q  0.6645  9.3$  18.09$  17.46$
|303>   Q  -1.3290  9.44$  18.83$  17.8$
|304>   Q  0.6645  7.84$  12.86$  21.31$
|305>   Q  0.6645  8.49$  14$  20.51$
|306>   Q  -1.3290  8.11$  13.25$  20.62$
|307>   Q  0.6645  10.15$  14.68$  0.46$
|308>   Q  0.6645  11.11$  13.7$  1.02$
|309>   Q  -1.3290  10.6$  14.33$  1.09$
|310>   Q  0.6645  6.17$  14.47$  18.03$
|311>   Q  0.6645  6.73$  13.75$  19.24$
|312>   Q  -1.3290  6.16$  14.24$  18.84$
|313>   Q  0.6645  15.11$  13.34$  4.87$
|314>   Q  0.6645  14.45$  13.79$  6.2$
|315>   Q  -1.3290  15.03$  13.35$  5.73$
|316>   Q  0.6645  17.83$  11.69$  8.11$
|317>   Q  0.6645  18.66$  12.22$  6.89$
|318>   Q  -1.3290  18.47$  11.69$  7.53$
|319>   Q  0.6645  13.95$  6.84$  19.18$
|320>   Q  0.6645  14.74$  7.72$  18.01$
|321>   Q  -1.3290  14.27$  7.56$  18.76$
|322>   Q  0.6645  4.24$  6.54$  10.54$
|323>   Q  0.6645  5.48$  7.5$  10.2$
|324>   Q  -1.3290  4.76$  7.03$  10.07$
|325>   Q  0.6645  7.23$  18.43$  19.36$
|326>   Q  0.6645  6.57$  17.38$  18.43$
|327>   Q  -1.3290  6.65$  17.84$  19.14$
|328>   Q  0.6645  14.59$  11.06$  5.16$
|329>   Q  0.6645  14.97$  9.56$  5.14$
|330>   Q  -1.3290  14.65$  10.27$  4.81$
|331>   Q  0.6645  10.03$  15.14$  3.32$
|332>   Q  0.6645  9.39$  15.4$  4.66$
|333>   Q  -1.3290  10.03$  15.46$  4.1$
|334>   Q  0.6645  15.76$  3.03$  9.81$
|335>   Q  0.6645  14.62$  4.08$  9.54$
|336>   Q  -1.3290  15.39$  3.83$  9.83$
|337>   Q  0.6645  3.38$  15.13$  13.81$
|338>   Q  0.6645  3.62$  14.45$  12.34$
|339>   Q  -1.3290  3.81$  14.77$  13.14$
|340>   Q  0.6645  13.85$  20.16$  9.77$
|341>   Q  0.6645  14.07$  18.8$  9.58$
|342>   Q  -1.3290  13.65$  19.44$  9.45$
|343>   Q  0.6645  14.56$  2.05$  15.65$
|344>   Q  0.6645  14.63$  0.63$  16.38$
|345>   Q  -1.3290  14.53$  1.48$  16.31$
|346>   Q  0.6645  15.45$  0.63$  9.74$
|347>   Q  0.6645  16.92$  1.07$  9.35$
|348>   Q  -1.3290  16.07$  1.17$  9.47$
|349>   Q  0.6645  4$  8.83$  9.11$
|350>   Q  0.6645  2.83$  9.33$  8.23$
|351>   Q  -1.3290  3.51$  9.4$  8.78$
|352>   Q  0.6645  8.37$  13.56$  8.71$
|353>   Q  0.6645  9.56$  14.34$  8.3$
|354>   Q  -1.3290  8.86$  13.95$  8.14$
|355>   Q  0.6645  18.44$  5.58$  6.16$
|356>   Q  0.6645  17.7$  5.78$  7.43$
|357>   Q  -1.3290  17.76$  5.5$  6.63$
|358>   Q  0.6645  19.8$  8.38$  9.89$
|359>   Q  0.6645  20.41$  7.03$  9.31$
|360>   Q  -1.3290  20.08$  7.83$  9.28$
|361>   Q  0.6645  8.91$  15.13$  13.75$
|362>   Q  0.6645  7.66$  14.13$  13.63$
|363>   Q  -1.3290  8.34$  14.52$  14.03$
|364>   Q  0.6645  14.6$  13.4$  19.92$
|365>   Q  0.6645  14.95$  14.18$  18.68$
|366>   Q  -1.3290  14.5$  13.61$  19.1$
|367>   Q  0.6645  12.97$  0.14$  13.39$
|368>   Q  0.6645  13.37$  1.65$  13.23$
|369>   Q  -1.3290  13.29$  0.83$  12.98$
|370>   Q  0.6645  20.55$  13.97$  15.91$
|371>   Q  0.6645  19.44$  14.91$  16.22$
|372>   Q  -1.3290  19.81$  14.14$  16.19$
|373>   Q  0.6645  2.32$  6.79$  15.44$
|374>   Q  0.6645  3.17$  5.82$  14.63$
|375>   Q  -1.3290  2.9$  6.59$  14.84$
|376>   Q  0.6645  6.23$  7.95$  20$
|377>   Q  0.6645  5.09$  7.28$  20.99$
|378>   Q  -1.3290  5.59$  7.38$  20.28$
|379>   Q  0.6645  19.58$  16.25$  11.43$
|380>   Q  0.6645  20.17$  16$  12.85$
|381>   Q  -1.3290  19.85$  15.79$  12.09$
|382>   Q  0.6645  1.92$  11.6$  16.83$
|383>   Q  0.6645  1$  10.53$  16.37$
|384>   Q  -1.3290  1.74$  10.8$  16.61$
|385>   Q  0.6645  12.84$  8.29$  21.94$
|386>   Q  0.6645  11.59$  7.57$  21.8$
|387>   Q  -1.3290  12.08$  8.26$  21.69$
|388>   Q  0.6645  2.64$  4.44$  12.26$
|389>   Q  0.6645  4.17$  5$  12.26$
|390>   Q  -1.3290  3.36$  4.89$  11.97$
|391>   Q  0.6645  7.51$  11.99$  15.92$
|392>   Q  0.6645  7.29$  10.78$  14.97$
|393>   Q  -1.3290  7.51$  11.16$  15.67$
|394>   Q  0.6645  6.87$  11.57$  0.69$
|395>   Q  0.6645  8.27$  10.98$  1.17$
|396>   Q  -1.3290  7.65$  11.54$  1.14$
|397>   Q  0.6645  18.5$  9.49$  6.96$
|398>   Q  0.6645  18.85$  8.17$  7.85$
|399>   Q  -1.3290  18.55$  8.64$  7.14$
|400>   Q  0.6645  5.39$  9.58$  3.18$
|401>   Q  0.6645  4.35$  9.02$  2.22$
|402>   Q  -1.3290  5.03$  8.97$  2.73$
|403>   Q  0.6645  9.67$  17.67$  12.97$
|404>   Q  0.6645  10.59$  16.55$  13.44$
|405>   Q  -1.3290  9.9$  17$  13.45$
|406>   Q  0.6645  6.64$  19.08$  7.56$
|407>   Q  0.6645  5.81$  18.85$  8.84$
|408>   Q  -1.3290  5.96$  19.13$  8.08$
|409>   Q  0.6645  11.55$  5.75$  3.87$
|410>   Q  0.6645  11.91$  6.06$  5.21$
|411>   Q  -1.3290  11.37$  6.08$  4.62$
|412>   Q  0.6645  3.3$  10.65$  10.38$
|413>   Q  0.6645  1.85$  10.5$  10.75$
|414>   Q  -1.3290  2.65$  10.76$  10.91$
|415>   Q  0.6645  16.35$  15.22$  17.16$
|416>   Q  0.6645  17.22$  14.8$  18.38$
|417>   Q  -1.3290  16.58$  15.21$  17.96$
|418>   Q  0.6645  5$  6.83$  15.75$
|419>   Q  0.6645  6.32$  6.15$  16.26$
|420>   Q  -1.3290  5.56$  6.18$  15.9$
|421>   Q  0.6645  16.24$  15.41$  12.19$
|422>   Q  0.6645  17.58$  15.13$  12.58$
|423>   Q  -1.3290  16.87$  15.47$  12.72$
|424>   Q  0.6645  16.29$  18.98$  9.28$
|425>   Q  0.6645  16.33$  18.69$  10.81$
|426>   Q  -1.3290  16.2$  18.49$  9.99$
|427>   Q  0.6645  3.15$  3.17$  14.48$
|428>   Q  0.6645  3.47$  4.03$  15.67$
|429>   Q  -1.3290  3.21$  3.89$  14.87$
|430>   Q  0.6645  6.33$  15.25$  8.71$
|431>   Q  0.6645  5.66$  14.77$  7.35$
|432>   Q  -1.3290  5.86$  14.74$  8.17$
|433>   Q  0.6645  8.74$  3.84$  7.25$
|434>   Q  0.6645  9.9$  2.84$  6.96$
|435>   Q  -1.3290  9.1$  3.1$  7.02$
|436>   Q  0.6645  7.7$  1.44$  6.26$
|437>   Q  0.6645  6.69$  0.4$  5.81$
|438>   Q  -1.3290  7.35$  0.94$  5.73$
|439>   Q  0.6645  19.26$  11.37$  2.46$
|440>   Q  0.6645  18.3$  10.63$  3.37$
|441>   Q  -1.3290  18.9$  11.18$  3.2$
|442>   Q  0.6645  16.45$  8.11$  6.57$
|443>   Q  0.6645  14.97$  7.48$  6.28$
|444>   Q  -1.3290  15.59$  8.14$  6.36$
|445>   Q  0.6645  6.3$  5.68$  19.25$
|446>   Q  0.6645  7.34$  5.53$  18.1$
|447>   Q  -1.3290  6.82$  5.26$  18.72$
|448>   Q  0.6645  16.16$  3.44$  7.24$
|449>   Q  0.6645  15.75$  2.1$  7.84$
|450>   Q  -1.3290  15.79$  2.66$  7.22$
|451>   Q  0.6645  14.87$  19.96$  16.39$
|452>   Q  0.6645  13.86$  20.27$  17.38$
|453>   Q  -1.3290  14.23$  20.39$  16.66$
|454>   Q  0.6645  5.84$  12.38$  3.52$
|455>   Q  0.6645  4.55$  11.89$  4.03$
|456>   Q  -1.3290  5.29$  11.78$  3.71$
|457>   Q  0.6645  8.87$  12.87$  6.3$
|458>   Q  0.6645  8.96$  11.35$  5.78$
|459>   Q  -1.3290  8.91$  12.22$  5.72$
|460>   Q  0.6645  11.32$  1.29$  7.45$
|461>   Q  0.6645  12.07$  1.93$  6.28$
|462>   Q  -1.3290  11.6$  1.92$  7$
|463>   Q  0.6645  18.26$  7.88$  14.95$
|464>   Q  0.6645  17.57$  6.45$  14.51$
|465>   Q  -1.3290  17.69$  7.34$  14.59$
|466>   Q  0.6645  11.26$  5.3$  11.45$
|467>   Q  0.6645  11.31$  4.12$  10.52$
|468>   Q  -1.3290  10.98$  4.6$  11.09$
|469>   Q  0.6645  19.24$  10.1$  11.74$
|470>   Q  0.6645  20.46$  8.99$  12.02$
|471>   Q  -1.3290  19.75$  9.36$  11.64$
|472>   Q  0.6645  10.01$  10.41$  19.6$
|473>   Q  0.6645  9.05$  11.54$  19.88$
|474>   Q  -1.3290  9.24$  10.79$  19.59$
|475>   Q  0.6645  6.83$  2.92$  10.01$
|476>   Q  0.6645  6.16$  2.75$  11.32$
|477>   Q  -1.3290  6.34$  3.16$  10.63$
|478>   Q  0.6645  20.1$  7.29$  16.21$
|479>   Q  0.6645  20.12$  8.63$  16.9$
|480>   Q  -1.3290  19.78$  8.03$  16.39$
|481>   Q  0.6645  9.54$  19.2$  8.83$
|482>   Q  0.6645  9.21$  20.6$  9.06$
|483>   Q  -1.3290  9.57$  19.88$  9.26$
|484>   Q  0.6645  12.17$  11.01$  -0.28$
|485>   Q  0.6645  12.57$  11.45$  1.03$
|486>   Q  -1.3290  12.46$  11.54$  0.23$
|487>   Q  0.6645  9.49$  3.62$  16.2$
|488>   Q  0.6645  9.25$  4.59$  14.98$
|489>   Q  -1.3290  9.7$  4.06$  15.5$
|490>   Q  0.6645  17.26$  4.12$  14.89$
|491>   Q  0.6645  18.5$  4.39$  13.93$
|492>   Q  -1.3290  17.68$  4.43$  14.2$
|493>   Q  0.6645  15.48$  13.8$  2.64$
|494>   Q  0.6645  15.86$  12.27$  2.79$
|495>   Q  -1.3290  15.48$  13.01$  3.01$
|496>   Q  0.6645  14.64$  4.31$  19.1$
|497>   Q  0.6645  13.38$  4.32$  18.14$
|498>   Q  -1.3290  13.82$  4.48$  18.87$
|499>   Q  0.6645  10.29$  20.13$  15.31$
|500>   Q  0.6645  10.97$  21.3$  16.19$
|501>   Q  -1.3290  10.36$  20.74$  15.93$
|502>   Q  0.6645  16.79$  19.75$  12.71$
|503>   Q  0.6645  18.32$  20$  12.24$
|504>   Q  -1.3290  17.44$  20.16$  12.28$
|505>   Q  0.6645  15.49$  18.51$  19.41$
|506>   Q  0.6645  16.27$  17.21$  19.05$
|507>   Q  -1.3290  16.14$  18.04$  19.1$
|508>   Q  0.6645  16.21$  4.83$  13.03$
|509>   Q  0.6645  15.46$  4.63$  11.72$
|510>   Q  -1.3290  15.55$  4.9$  12.52$
|511>   Q  0.6645  17.04$  10.84$  14.78$
|512>   Q  0.6645  16.96$  9.69$  13.76$
|513>   Q  -1.3290  16.88$  10.48$  14.03$
|514>   Q  0.6645  6.08$  2.13$  16.57$
|515>   Q  0.6645  6.95$  2.35$  15.38$
|516>   Q  -1.3290  6.81$  2.17$  16.17$
|517>   Q  0.6645  8.27$  6.91$  15.37$
|518>   Q  0.6645  7.7$  6.46$  13.97$
|519>   Q  -1.3290  8.29$  6.56$  14.58$
|520>   Q  0.6645  10.02$  5.79$  18.98$
|521>   Q  0.6645  10.55$  6.7$  17.9$
|522>   Q  -1.3290  10.1$  6.55$  18.6$
|523>   Q  0.6645  5.02$  3.54$  4.93$
|524>   Q  0.6645  6.36$  3.14$  4.31$
|525>   Q  -1.3290  5.64$  3.56$  4.38$
|526>   Q  0.6645  10.43$  9.38$  0.7$
|527>   Q  0.6645  9.97$  9.64$  2$
|528>   Q  -1.3290  9.83$  9.56$  1.21$
|529>   Q  0.6645  4.84$  14.92$  5.03$
|530>   Q  0.6645  4.55$  16.23$  5.6$
|531>   Q  -1.3290  4.84$  15.47$  5.63$
|532>   Q  0.6645  4.06$  18.65$  11.47$
|533>   Q  0.6645  5.65$  18.65$  11.29$
|534>   Q  -1.3290  4.85$  18.97$  11.23$
|535>   Q  0.6645  15.92$  9.73$  3.55$
|536>   Q  0.6645  17.09$  8.82$  3$
|537>   Q  -1.3290  16.6$  9.54$  3.09$
|538>   Q  0.6645  5.84$  1.8$  13.13$
|539>   Q  0.6645  7.26$  1.76$  13.27$
|540>   Q  -1.3290  6.55$  2.15$  13.29$
|541>   Q  0.6645  5.72$  7.14$  4.05$
|542>   Q  0.6645  6.11$  5.74$  4.3$
|543>   Q  -1.3290  6$  6.53$  4.52$
|544>   Q  0.6645  16.94$  17.45$  6.51$
|545>   Q  0.6645  16.6$  16.5$  5.4$
|546>   Q  -1.3290  16.52$  16.81$  6.18$
|547>   Q  0.6645  4.96$  15.23$  16.72$
|548>   Q  0.6645  4.7$  13.71$  16.32$
|549>   Q  -1.3290  4.53$  14.48$  16.66$
|550>   Q  0.6645  8.57$  17.72$  6.22$
|551>   Q  0.6645  9.26$  19.12$  6.18$
|552>   Q  -1.3290  8.61$  18.56$  6.32$
|553>   Q  0.6645  11.95$  19.27$  4.21$
|554>   Q  0.6645  13.36$  18.64$  4.5$
|555>   Q  -1.3290  12.78$  19.26$  4.39$
|556>   Q  0.6645  6.81$  17.45$  12.42$
|557>   Q  0.6645  7.85$  18.49$  11.83$
|558>   Q  -1.3290  7.27$  17.88$  11.81$
|559>   Q  0.6645  14.55$  3.81$  13.72$
|560>   Q  0.6645  13.36$  3.97$  14.8$
|561>   Q  -1.3290  13.99$  3.57$  14.38$
|562>   Q  0.6645  8.71$  16.08$  21.02$
|563>   Q  0.6645  10.12$  16$  20.35$
|564>   Q  -1.3290  9.38$  15.71$  20.75$
|565>   Q  0.6645  9.22$  21.59$  6.11$
|566>   Q  0.6645  10.46$  20.99$  6.7$
|567>   Q  -1.3290  9.93$  21.17$  6.07$
|568>   Q  0.6645  18.13$  14.22$  9.47$
|569>   Q  0.6645  19.1$  14.24$  10.74$
|570>   Q  -1.3290  18.48$  13.96$  10.23$
|571>   Q  0.6645  14.21$  21.81$  5.81$
|572>   Q  0.6645  13.54$  20.44$  5.92$
|573>   Q  -1.3290  14$  21.1$  6.2$
|574>   Q  0.6645  1.26$  11.4$  13.45$
|575>   Q  0.6645  0.29$  12.32$  12.64$
|576>   Q  -1.3290  0.56$  11.88$  13.31$
|577>   Q  0.6645  11.77$  1.28$  11.25$
|578>   Q  0.6645  11.64$  0.95$  9.75$
|579>   Q  -1.3290  11.46$  1.36$  10.47$
|580>   Q  0.6645  3.16$  1.72$  5.81$
|581>   Q  0.6645  3.75$  2.6$  6.93$
|582>   Q  -1.3290  3.74$  2.19$  6.19$
|583>   Q  0.6645  11.03$  13.88$  16.74$
|584>   Q  0.6645  11.37$  14.69$  18.12$
|585>   Q  -1.3290  10.85$  14.28$  17.52$
|586>   Q  0.6645  8.71$  7.13$  17.82$
|587>   Q  0.6645  7.42$  7.97$  17.57$
|588>   Q  -1.3290  8.03$  7.42$  17.37$
|589>   Q  0.6645  17.48$  6.47$  10.06$
|590>   Q  0.6645  16.6$  5.31$  9.43$
|591>   Q  -1.3290  17.28$  5.86$  9.5$
|592>   Q  0.6645  11.54$  4.17$  16.24$
|593>   Q  0.6645  12.09$  5.44$  16.73$
|594>   Q  -1.3290  12.08$  4.6$  16.66$
|595>   Q  0.6645  16.14$  10.08$  19.16$
|596>   Q  0.6645  16.5$  10.32$  20.78$
|597>   Q  -1.3290  16.41$  9.9$  19.97$
|598>   Q  0.6645  3.66$  4.25$  17.97$
|599>   Q  0.6645  5.01$  4.48$  17.15$
|600>   Q  -1.3290  4.36$  4.05$  17.52$
|601>   Q  0.6645  7.41$  16.3$  16.75$
|602>   Q  0.6645  6.34$  17.52$  16.54$
|603>   Q  -1.3290  6.62$  16.7$  16.73$
|604>   Q  0.6645  10.04$  2.91$  14.22$
|605>   Q  0.6645  10.47$  3.19$  12.77$
|606>   Q  -1.3290  10.16$  2.74$  13.38$
|607>   Q  0.6645  1.4$  5.01$  7.49$
|608>   Q  0.6645  1.98$  4.52$  8.87$
|609>   Q  -1.3290  1.53$  5$  8.35$
|610>   Q  0.6645  17.98$  12.25$  11.15$
|611>   Q  0.6645  17.5$  11.34$  12.48$
|612>   Q  -1.3290  17.87$  11.55$  11.68$
|613>   Q  0.6645  21.63$  12.95$  9.61$
|614>   Q  0.6645  20.26$  12.36$  8.8$
|615>   Q  -1.3290  21.12$  12.55$  8.98$
|616>   Q  0.6645  18.9$  12.37$  16.29$
|617>   Q  0.6645  18.32$  11.27$  17.18$
|618>   Q  -1.3290  18.67$  11.57$  16.48$
|619>   Q  0.6645  11.37$  5.29$  1.58$
|620>   Q  0.6645  11.32$  3.87$  2.3$
|621>   Q  -1.3290  11.61$  4.69$  2.16$
|622>   Q  0.6645  13.59$  16.25$  17.08$
|623>   Q  0.6645  14.44$  15.71$  15.92$
|624>   Q  -1.3290  13.8$  16.08$  16.27$
|625>   Q  0.6645  11.22$  8.4$  3.69$
|626>   Q  0.6645  10.54$  9.48$  4.67$
|627>   Q  -1.3290  10.78$  9.12$  3.9$
|628>   Q  0.6645  12.11$  9.16$  19.51$
|629>   Q  0.6645  12.06$  10.42$  18.68$
|630>   Q  -1.3290  11.75$  9.77$  19.05$
|631>   Q  0.6645  2.78$  7.7$  4.64$
|632>   Q  0.6645  1.17$  7.66$  4.73$
|633>   Q  -1.3290  1.96$  7.51$  4.41$
|634>   Q  0.6645  19.69$  15.77$  6.43$
|635>   Q  0.6645  19.4$  14.43$  5.64$
|636>   Q  -1.3290  19.4$  15.28$  5.77$
|637>   Q  0.6645  19.04$  8.07$  2.52$
|638>   Q  0.6645  18.44$  7.25$  3.71$
|639>   Q  -1.3290  18.46$  7.61$  2.92$
|640> *
|641> 
|642>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     11.650000   12.270000   11.740000
  H     12.490000   12.660000   12.350000
  H     10.780000   12.750000   12.040000
  C     11.530000   10.790000   11.840000
  H     12.480000   10.300000   11.570000
  H     11.530000   10.650000   12.930000
  C     10.270000   10.210000   11.210000
  H      9.710000   10.940000   10.640000
  H      9.590000    9.880000   12.010000
  C     10.420000    8.990000   10.310000
  H      9.420000    8.440000   10.220000
  H     11.240000    8.390000   10.760000
  O     10.790000    9.350000    8.980000
  H     11.710000    9.690000    8.980000
  O     11.820000   12.670000   10.310000
  H     12.250000   13.510000   10.300000
  O     12.470000   15.320000   10.930000
  H     13.390000   15.640000   10.890000
  H     12.390000   15.000000   11.870000
  O     13.640000    9.330000   14.290000
  H     14.140000    9.280000   13.430000
  H     12.780000    8.840000   14.080000
  O     11.680000    6.650000    8.190000
  H     11.460000    7.550000    8.390000
  H     10.810000    6.250000    8.170000
  O     14.040000   12.300000   15.190000
  H     13.600000   12.110000   15.960000
  H     13.950000   11.560000   14.620000
  O     14.520000    8.790000   11.660000
  H     15.270000    8.200000   11.680000
  H     14.490000    9.040000   10.760000
  O     11.100000    7.530000   13.840000
  H     10.220000    7.100000   13.900000
  H     11.650000    6.830000   13.420000
  O     12.930000    4.430000    9.110000
  H     12.320000    5.130000    8.790000
  H     12.670000    3.620000    8.630000
  O     15.040000    7.850000   16.290000
  H     14.450000    8.330000   15.710000
  H     15.880000    7.640000   15.760000
  O      9.560000    9.710000    6.370000
  H      9.080000    8.880000    6.160000
  H     10.160000    9.480000    7.140000
  O     15.810000   14.500000   15.420000
  H     16.060000   14.790000   14.510000
  H     15.270000   13.690000   15.330000
  O     15.040000   13.320000    9.240000
  H     15.590000   12.570000    9.560000
  H     14.460000   12.790000    8.670000
  O     12.940000    6.470000   11.830000
  H     13.410000    7.310000   11.830000
  H     13.730000    5.890000   12.050000
  O      7.550000   10.050000    8.840000
  H      7.500000    9.300000    9.430000
  H      8.460000   10.080000    8.580000
  O     12.830000   11.530000    8.210000
  H     12.280000   11.760000    7.500000
  H     12.290000   11.950000    8.930000
  O     17.220000    7.780000   11.690000
  H     17.400000    7.490000   12.550000
  H     17.980000    8.380000   11.490000
  O     13.730000    6.230000    6.430000
  H     13.980000    5.290000    6.430000
  H     13.190000    6.310000    7.190000
  O      7.010000   12.490000   10.010000
  H      6.280000   13.000000    9.540000
  H      7.120000   11.670000    9.550000
  O      8.850000    5.740000    7.900000
  H      8.350000    6.120000    8.650000
  H      8.710000    6.360000    7.100000
  O     15.910000   11.180000   17.820000
  H     15.490000   11.970000   18.190000
  H     15.720000   11.130000   16.840000
  O     16.410000   11.130000    9.270000
  H     15.870000   10.360000    9.100000
  H     17.000000   10.870000   10.050000
  O     14.010000    9.000000    8.720000
  H     14.560000    8.530000    8.040000
  H     13.770000    9.770000    8.130000
  O     12.650000   11.870000   17.640000
  H     11.770000   12.210000   17.450000
  H     13.180000   12.520000   18.070000
  O     13.110000   18.190000   12.430000
  H     12.550000   17.400000   12.420000
  H     12.820000   18.540000   11.620000
  O     12.050000   15.410000   13.810000
  H     12.080000   14.570000   14.290000
  H     12.310000   15.940000   14.600000
  O     15.250000   15.450000   10.800000
  H     15.790000   16.010000   10.240000
  H     15.160000   14.620000   10.260000
  O      8.220000    5.790000   10.650000
  H      8.930000    5.110000   10.730000
  H      7.440000    5.290000   10.760000
  O     10.960000   12.950000   15.040000
  H     10.770000   12.030000   15.360000
  H     10.150000   13.280000   14.640000
  O     10.600000   15.960000    9.150000
  H     11.380000   15.940000    9.690000
  H     10.820000   16.740000    8.560000
  O      6.890000    8.330000   11.010000
  H      7.270000    7.500000   11.310000
  H      6.810000    8.860000   11.860000
  Q     12.330000   18.430000    7.850000
  Q     12.080000   17.740000    6.540000
  Q     11.850000   18.050000    7.280000
  Q      9.570000   19.570000   11.330000
  Q      9.640000   20.150000   12.640000
  Q      9.500000   19.530000   12.130000
  Q     10.950000   12.160000    5.580000
  Q     12.080000   12.020000    4.510000
  Q     11.760000   12.070000    5.290000
  Q      7.930000    6.910000    5.020000
  Q      9.510000    6.750000    5.010000
  Q      8.730000    6.990000    5.310000
  Q      8.550000   16.200000    9.000000
  Q      7.690000   16.930000   10.040000
  Q      7.820000   16.500000    9.330000
  Q     14.370000   16.530000    3.530000
  Q     13.520000   16.770000    2.210000
  Q     14.230000   16.660000    2.700000
  Q      3.670000    8.300000    6.610000
  Q      4.740000    8.910000    5.740000
  Q      3.950000    8.830000    6.020000
  Q     18.040000   17.550000   10.300000
  Q     19.460000   18.300000   10.030000
  Q     18.870000   17.630000   10.100000
  Q      4.170000    8.810000   16.140000
  Q      3.950000    8.270000   14.760000
  Q      4.260000    8.780000   15.320000
  Q     11.580000   20.590000    8.780000
  Q     12.810000   21.380000    8.020000
  Q     12.030000   21.250000    8.400000
  Q      8.770000    7.710000   20.390000
  Q      8.610000    8.560000   21.660000
  Q      8.500000    7.890000   21.160000
  Q      6.390000   10.750000    5.560000
  Q      6.530000   10.070000    6.970000
  Q      6.490000   10.120000    6.110000
  Q     -0.420000    9.690000   10.150000
  Q      0.550000    8.730000   11.010000
  Q      0.330000    9.320000   10.450000
  Q      9.060000    2.520000    9.030000
  Q      9.470000    1.990000   10.300000
  Q      8.910000    2.250000    9.780000
  Q      9.170000    0.910000   13.520000
  Q      8.250000   -0.050000   14.340000
  Q      8.620000    0.270000   13.650000
  Q      5.450000   13.190000   12.920000
  Q      6.540000   12.920000   11.830000
  Q      6.230000   13.080000   12.620000
  Q      1.970000    6.570000   12.260000
  Q      0.670000    6.420000   11.580000
  Q      1.230000    6.840000   12.010000
  Q     12.890000    7.450000   16.750000
  Q     11.400000    7.490000   16.090000
  Q     12.070000    7.210000   16.600000
  Q     10.030000   17.310000    3.880000
  Q      9.160000   18.510000    3.680000
  Q      9.910000   18.120000    3.780000
  Q      7.890000   13.160000    4.260000
  Q      7.620000   13.160000    2.730000
  Q      7.570000   13.430000    3.530000
  Q     20.340000   10.750000   15.850000
  Q     21.350000   11.030000   14.810000
  Q     21.050000   10.660000   15.480000
  Q      4.520000    8.020000   18.610000
  Q      4.010000    9.430000   18.430000
  Q      4.190000    8.630000   18.170000
  Q     13.360000   10.730000    3.330000
  Q     11.860000   10.400000    3.060000
  Q     12.600000   10.790000    2.950000
  Q     18.270000   12.130000    4.790000
  Q     17.080000   12.890000    5.640000
  Q     17.880000   12.760000    5.270000
  Q      2.780000   12.760000   11.020000
  Q      3.170000   13.860000   10.090000
  Q      2.940000   13.560000   10.810000
  Q     19.090000    2.980000    9.390000
  Q     18.220000    3.920000   10.090000
  Q     18.710000    3.250000   10.040000
  Q     14.970000   18.190000   12.940000
  Q     16.310000   17.300000   13.180000
  Q     15.800000   18.010000   13.130000
  Q      3.750000   11.560000   19.140000
  Q      4.810000   11.840000   18.040000
  Q      4.490000   11.490000   18.750000
  Q      6.440000   10.810000   12.910000
  Q      5.680000    9.800000   13.700000
  Q      6.330000   10.080000   13.280000
  Q      7.680000    9.630000   19.010000
  Q      6.270000    9.810000   18.750000
  Q      6.930000    9.350000   18.880000
  Q     11.170000   18.250000   20.640000
  Q     10.520000   18.140000   19.230000
  Q     10.950000   17.850000   19.910000
  Q     21.220000   17.030000    7.920000
  Q     19.790000   17.070000    8.300000
  Q     20.390000   17.000000    7.770000
  Q      9.550000   15.930000   16.940000
  Q      9.240000   16.510000   15.500000
  Q      9.200000   16.450000   16.330000
  Q     12.510000   19.440000   13.750000
  Q     12.770000   20.340000   14.970000
  Q     12.410000   20.130000   14.240000
  Q     21.780000    8.060000    6.740000
  Q     20.150000    8.190000    6.460000
  Q     21.030000    8.050000    6.290000
  Q      0.980000    8.320000    8.740000
  Q      1.420000    7.030000    8.020000
  Q      1.200000    7.850000    8.070000
  Q      5.270000    6.350000    6.550000
  Q      4.740000    6.470000    8.000000
  Q      4.730000    6.210000    7.190000
  Q      6.230000    4.230000   13.110000
  Q      5.810000    5.360000   14.110000
  Q      6.090000    5.050000   13.380000
  Q     14.410000   21.750000   11.480000
  Q     15.670000   21.000000   10.990000
  Q     14.890000   21.340000   10.910000
  Q      6.490000   16.340000   14.550000
  Q      5.590000   15.920000   13.390000
  Q      6.120000   16.420000   13.810000
  Q     15.610000   20.680000    7.310000
  Q     16.760000   19.520000    7.080000
  Q     16.260000   20.130000    7.510000
  Q     13.210000   15.570000   19.360000
  Q     12.150000   16.680000   19.010000
  Q     12.650000   15.990000   18.860000
  Q      7.760000   14.080000   15.870000
  Q      8.720000   13.580000   17.140000
  Q      7.990000   13.640000   16.630000
  Q      4.710000    3.400000    9.190000
  Q      3.950000    4.350000    8.070000
  Q      4.090000    3.650000    8.610000
  Q     12.270000   13.780000    5.720000
  Q     11.660000   14.940000    5.110000
  Q     12.250000   14.580000    5.550000
  Q      8.020000   22.650000    8.740000
  Q      7.180000   21.470000    8.070000
  Q      7.860000   21.870000    8.370000
  Q      5.520000   11.430000   15.980000
  Q      4.210000   11.770000   15.050000
  Q      4.810000   11.870000   15.670000
  Q      5.090000   18.970000   15.460000
  Q      6.020000   20.050000   15.740000
  Q      5.820000   19.280000   15.550000
  Q      2.680000   12.010000    5.540000
  Q      2.940000   10.610000    5.340000
  Q      2.610000   11.310000    5.140000
  Q      8.260000   15.540000    6.890000
  Q      7.060000   15.810000    5.780000
  Q      7.890000   15.790000    6.080000
  Q      3.010000   10.320000   14.540000
  Q      2.960000   10.380000   12.960000
  Q      2.880000   10.660000   13.750000
  Q     14.380000   17.190000    5.870000
  Q     13.340000   16.160000    5.420000
  Q     13.770000   16.870000    5.400000
  Q     16.560000   14.120000    8.040000
  Q     17.320000   14.800000    7.080000
  Q     17.190000   14.530000    7.820000
  Q      9.280000   10.690000   16.250000
  Q     10.270000    9.820000   17.170000
  Q     10.010000   10.260000   16.470000
  Q     15.960000   17.890000   15.650000
  Q     16.250000   18.210000   17.160000
  Q     16.340000   18.280000   16.330000
  Q      3.920000   14.790000    8.340000
  Q      2.820000   14.060000    7.470000
  Q      3.130000   14.530000    8.120000
  Q     18.140000   17.430000   16.110000
  Q     19.360000   17.140000   17.110000
  Q     18.850000   17.030000   16.430000
  Q      9.620000   19.510000   17.370000
  Q      9.300000   18.090000   17.460000
  Q      9.440000   18.830000   17.800000
  Q      7.840000   12.860000   21.310000
  Q      8.490000   14.000000   20.510000
  Q      8.110000   13.250000   20.620000
  Q     10.150000   14.680000    0.460000
  Q     11.110000   13.700000    1.020000
  Q     10.600000   14.330000    1.090000
  Q      6.170000   14.470000   18.030000
  Q      6.730000   13.750000   19.240000
  Q      6.160000   14.240000   18.840000
  Q     15.110000   13.340000    4.870000
  Q     14.450000   13.790000    6.200000
  Q     15.030000   13.350000    5.730000
  Q     17.830000   11.690000    8.110000
  Q     18.660000   12.220000    6.890000
  Q     18.470000   11.690000    7.530000
  Q     13.950000    6.840000   19.180000
  Q     14.740000    7.720000   18.010000
  Q     14.270000    7.560000   18.760000
  Q      4.240000    6.540000   10.540000
  Q      5.480000    7.500000   10.200000
  Q      4.760000    7.030000   10.070000
  Q      7.230000   18.430000   19.360000
  Q      6.570000   17.380000   18.430000
  Q      6.650000   17.840000   19.140000
  Q     14.590000   11.060000    5.160000
  Q     14.970000    9.560000    5.140000
  Q     14.650000   10.270000    4.810000
  Q     10.030000   15.140000    3.320000
  Q      9.390000   15.400000    4.660000
  Q     10.030000   15.460000    4.100000
  Q     15.760000    3.030000    9.810000
  Q     14.620000    4.080000    9.540000
  Q     15.390000    3.830000    9.830000
  Q      3.380000   15.130000   13.810000
  Q      3.620000   14.450000   12.340000
  Q      3.810000   14.770000   13.140000
  Q     13.850000   20.160000    9.770000
  Q     14.070000   18.800000    9.580000
  Q     13.650000   19.440000    9.450000
  Q     14.560000    2.050000   15.650000
  Q     14.630000    0.630000   16.380000
  Q     14.530000    1.480000   16.310000
  Q     15.450000    0.630000    9.740000
  Q     16.920000    1.070000    9.350000
  Q     16.070000    1.170000    9.470000
  Q      4.000000    8.830000    9.110000
  Q      2.830000    9.330000    8.230000
  Q      3.510000    9.400000    8.780000
  Q      8.370000   13.560000    8.710000
  Q      9.560000   14.340000    8.300000
  Q      8.860000   13.950000    8.140000
  Q     18.440000    5.580000    6.160000
  Q     17.700000    5.780000    7.430000
  Q     17.760000    5.500000    6.630000
  Q     19.800000    8.380000    9.890000
  Q     20.410000    7.030000    9.310000
  Q     20.080000    7.830000    9.280000
  Q      8.910000   15.130000   13.750000
  Q      7.660000   14.130000   13.630000
  Q      8.340000   14.520000   14.030000
  Q     14.600000   13.400000   19.920000
  Q     14.950000   14.180000   18.680000
  Q     14.500000   13.610000   19.100000
  Q     12.970000    0.140000   13.390000
  Q     13.370000    1.650000   13.230000
  Q     13.290000    0.830000   12.980000
  Q     20.550000   13.970000   15.910000
  Q     19.440000   14.910000   16.220000
  Q     19.810000   14.140000   16.190000
  Q      2.320000    6.790000   15.440000
  Q      3.170000    5.820000   14.630000
  Q      2.900000    6.590000   14.840000
  Q      6.230000    7.950000   20.000000
  Q      5.090000    7.280000   20.990000
  Q      5.590000    7.380000   20.280000
  Q     19.580000   16.250000   11.430000
  Q     20.170000   16.000000   12.850000
  Q     19.850000   15.790000   12.090000
  Q      1.920000   11.600000   16.830000
  Q      1.000000   10.530000   16.370000
  Q      1.740000   10.800000   16.610000
  Q     12.840000    8.290000   21.940000
  Q     11.590000    7.570000   21.800000
  Q     12.080000    8.260000   21.690000
  Q      2.640000    4.440000   12.260000
  Q      4.170000    5.000000   12.260000
  Q      3.360000    4.890000   11.970000
  Q      7.510000   11.990000   15.920000
  Q      7.290000   10.780000   14.970000
  Q      7.510000   11.160000   15.670000
  Q      6.870000   11.570000    0.690000
  Q      8.270000   10.980000    1.170000
  Q      7.650000   11.540000    1.140000
  Q     18.500000    9.490000    6.960000
  Q     18.850000    8.170000    7.850000
  Q     18.550000    8.640000    7.140000
  Q      5.390000    9.580000    3.180000
  Q      4.350000    9.020000    2.220000
  Q      5.030000    8.970000    2.730000
  Q      9.670000   17.670000   12.970000
  Q     10.590000   16.550000   13.440000
  Q      9.900000   17.000000   13.450000
  Q      6.640000   19.080000    7.560000
  Q      5.810000   18.850000    8.840000
  Q      5.960000   19.130000    8.080000
  Q     11.550000    5.750000    3.870000
  Q     11.910000    6.060000    5.210000
  Q     11.370000    6.080000    4.620000
  Q      3.300000   10.650000   10.380000
  Q      1.850000   10.500000   10.750000
  Q      2.650000   10.760000   10.910000
  Q     16.350000   15.220000   17.160000
  Q     17.220000   14.800000   18.380000
  Q     16.580000   15.210000   17.960000
  Q      5.000000    6.830000   15.750000
  Q      6.320000    6.150000   16.260000
  Q      5.560000    6.180000   15.900000
  Q     16.240000   15.410000   12.190000
  Q     17.580000   15.130000   12.580000
  Q     16.870000   15.470000   12.720000
  Q     16.290000   18.980000    9.280000
  Q     16.330000   18.690000   10.810000
  Q     16.200000   18.490000    9.990000
  Q      3.150000    3.170000   14.480000
  Q      3.470000    4.030000   15.670000
  Q      3.210000    3.890000   14.870000
  Q      6.330000   15.250000    8.710000
  Q      5.660000   14.770000    7.350000
  Q      5.860000   14.740000    8.170000
  Q      8.740000    3.840000    7.250000
  Q      9.900000    2.840000    6.960000
  Q      9.100000    3.100000    7.020000
  Q      7.700000    1.440000    6.260000
  Q      6.690000    0.400000    5.810000
  Q      7.350000    0.940000    5.730000
  Q     19.260000   11.370000    2.460000
  Q     18.300000   10.630000    3.370000
  Q     18.900000   11.180000    3.200000
  Q     16.450000    8.110000    6.570000
  Q     14.970000    7.480000    6.280000
  Q     15.590000    8.140000    6.360000
  Q      6.300000    5.680000   19.250000
  Q      7.340000    5.530000   18.100000
  Q      6.820000    5.260000   18.720000
  Q     16.160000    3.440000    7.240000
  Q     15.750000    2.100000    7.840000
  Q     15.790000    2.660000    7.220000
  Q     14.870000   19.960000   16.390000
  Q     13.860000   20.270000   17.380000
  Q     14.230000   20.390000   16.660000
  Q      5.840000   12.380000    3.520000
  Q      4.550000   11.890000    4.030000
  Q      5.290000   11.780000    3.710000
  Q      8.870000   12.870000    6.300000
  Q      8.960000   11.350000    5.780000
  Q      8.910000   12.220000    5.720000
  Q     11.320000    1.290000    7.450000
  Q     12.070000    1.930000    6.280000
  Q     11.600000    1.920000    7.000000
  Q     18.260000    7.880000   14.950000
  Q     17.570000    6.450000   14.510000
  Q     17.690000    7.340000   14.590000
  Q     11.260000    5.300000   11.450000
  Q     11.310000    4.120000   10.520000
  Q     10.980000    4.600000   11.090000
  Q     19.240000   10.100000   11.740000
  Q     20.460000    8.990000   12.020000
  Q     19.750000    9.360000   11.640000
  Q     10.010000   10.410000   19.600000
  Q      9.050000   11.540000   19.880000
  Q      9.240000   10.790000   19.590000
  Q      6.830000    2.920000   10.010000
  Q      6.160000    2.750000   11.320000
  Q      6.340000    3.160000   10.630000
  Q     20.100000    7.290000   16.210000
  Q     20.120000    8.630000   16.900000
  Q     19.780000    8.030000   16.390000
  Q      9.540000   19.200000    8.830000
  Q      9.210000   20.600000    9.060000
  Q      9.570000   19.880000    9.260000
  Q     12.170000   11.010000   -0.280000
  Q     12.570000   11.450000    1.030000
  Q     12.460000   11.540000    0.230000
  Q      9.490000    3.620000   16.200000
  Q      9.250000    4.590000   14.980000
  Q      9.700000    4.060000   15.500000
  Q     17.260000    4.120000   14.890000
  Q     18.500000    4.390000   13.930000
  Q     17.680000    4.430000   14.200000
  Q     15.480000   13.800000    2.640000
  Q     15.860000   12.270000    2.790000
  Q     15.480000   13.010000    3.010000
  Q     14.640000    4.310000   19.100000
  Q     13.380000    4.320000   18.140000
  Q     13.820000    4.480000   18.870000
  Q     10.290000   20.130000   15.310000
  Q     10.970000   21.300000   16.190000
  Q     10.360000   20.740000   15.930000
  Q     16.790000   19.750000   12.710000
  Q     18.320000   20.000000   12.240000
  Q     17.440000   20.160000   12.280000
  Q     15.490000   18.510000   19.410000
  Q     16.270000   17.210000   19.050000
  Q     16.140000   18.040000   19.100000
  Q     16.210000    4.830000   13.030000
  Q     15.460000    4.630000   11.720000
  Q     15.550000    4.900000   12.520000
  Q     17.040000   10.840000   14.780000
  Q     16.960000    9.690000   13.760000
  Q     16.880000   10.480000   14.030000
  Q      6.080000    2.130000   16.570000
  Q      6.950000    2.350000   15.380000
  Q      6.810000    2.170000   16.170000
  Q      8.270000    6.910000   15.370000
  Q      7.700000    6.460000   13.970000
  Q      8.290000    6.560000   14.580000
  Q     10.020000    5.790000   18.980000
  Q     10.550000    6.700000   17.900000
  Q     10.100000    6.550000   18.600000
  Q      5.020000    3.540000    4.930000
  Q      6.360000    3.140000    4.310000
  Q      5.640000    3.560000    4.380000
  Q     10.430000    9.380000    0.700000
  Q      9.970000    9.640000    2.000000
  Q      9.830000    9.560000    1.210000
  Q      4.840000   14.920000    5.030000
  Q      4.550000   16.230000    5.600000
  Q      4.840000   15.470000    5.630000
  Q      4.060000   18.650000   11.470000
  Q      5.650000   18.650000   11.290000
  Q      4.850000   18.970000   11.230000
  Q     15.920000    9.730000    3.550000
  Q     17.090000    8.820000    3.000000
  Q     16.600000    9.540000    3.090000
  Q      5.840000    1.800000   13.130000
  Q      7.260000    1.760000   13.270000
  Q      6.550000    2.150000   13.290000
  Q      5.720000    7.140000    4.050000
  Q      6.110000    5.740000    4.300000
  Q      6.000000    6.530000    4.520000
  Q     16.940000   17.450000    6.510000
  Q     16.600000   16.500000    5.400000
  Q     16.520000   16.810000    6.180000
  Q      4.960000   15.230000   16.720000
  Q      4.700000   13.710000   16.320000
  Q      4.530000   14.480000   16.660000
  Q      8.570000   17.720000    6.220000
  Q      9.260000   19.120000    6.180000
  Q      8.610000   18.560000    6.320000
  Q     11.950000   19.270000    4.210000
  Q     13.360000   18.640000    4.500000
  Q     12.780000   19.260000    4.390000
  Q      6.810000   17.450000   12.420000
  Q      7.850000   18.490000   11.830000
  Q      7.270000   17.880000   11.810000
  Q     14.550000    3.810000   13.720000
  Q     13.360000    3.970000   14.800000
  Q     13.990000    3.570000   14.380000
  Q      8.710000   16.080000   21.020000
  Q     10.120000   16.000000   20.350000
  Q      9.380000   15.710000   20.750000
  Q      9.220000   21.590000    6.110000
  Q     10.460000   20.990000    6.700000
  Q      9.930000   21.170000    6.070000
  Q     18.130000   14.220000    9.470000
  Q     19.100000   14.240000   10.740000
  Q     18.480000   13.960000   10.230000
  Q     14.210000   21.810000    5.810000
  Q     13.540000   20.440000    5.920000
  Q     14.000000   21.100000    6.200000
  Q      1.260000   11.400000   13.450000
  Q      0.290000   12.320000   12.640000
  Q      0.560000   11.880000   13.310000
  Q     11.770000    1.280000   11.250000
  Q     11.640000    0.950000    9.750000
  Q     11.460000    1.360000   10.470000
  Q      3.160000    1.720000    5.810000
  Q      3.750000    2.600000    6.930000
  Q      3.740000    2.190000    6.190000
  Q     11.030000   13.880000   16.740000
  Q     11.370000   14.690000   18.120000
  Q     10.850000   14.280000   17.520000
  Q      8.710000    7.130000   17.820000
  Q      7.420000    7.970000   17.570000
  Q      8.030000    7.420000   17.370000
  Q     17.480000    6.470000   10.060000
  Q     16.600000    5.310000    9.430000
  Q     17.280000    5.860000    9.500000
  Q     11.540000    4.170000   16.240000
  Q     12.090000    5.440000   16.730000
  Q     12.080000    4.600000   16.660000
  Q     16.140000   10.080000   19.160000
  Q     16.500000   10.320000   20.780000
  Q     16.410000    9.900000   19.970000
  Q      3.660000    4.250000   17.970000
  Q      5.010000    4.480000   17.150000
  Q      4.360000    4.050000   17.520000
  Q      7.410000   16.300000   16.750000
  Q      6.340000   17.520000   16.540000
  Q      6.620000   16.700000   16.730000
  Q     10.040000    2.910000   14.220000
  Q     10.470000    3.190000   12.770000
  Q     10.160000    2.740000   13.380000
  Q      1.400000    5.010000    7.490000
  Q      1.980000    4.520000    8.870000
  Q      1.530000    5.000000    8.350000
  Q     17.980000   12.250000   11.150000
  Q     17.500000   11.340000   12.480000
  Q     17.870000   11.550000   11.680000
  Q     21.630000   12.950000    9.610000
  Q     20.260000   12.360000    8.800000
  Q     21.120000   12.550000    8.980000
  Q     18.900000   12.370000   16.290000
  Q     18.320000   11.270000   17.180000
  Q     18.670000   11.570000   16.480000
  Q     11.370000    5.290000    1.580000
  Q     11.320000    3.870000    2.300000
  Q     11.610000    4.690000    2.160000
  Q     13.590000   16.250000   17.080000
  Q     14.440000   15.710000   15.920000
  Q     13.800000   16.080000   16.270000
  Q     11.220000    8.400000    3.690000
  Q     10.540000    9.480000    4.670000
  Q     10.780000    9.120000    3.900000
  Q     12.110000    9.160000   19.510000
  Q     12.060000   10.420000   18.680000
  Q     11.750000    9.770000   19.050000
  Q      2.780000    7.700000    4.640000
  Q      1.170000    7.660000    4.730000
  Q      1.960000    7.510000    4.410000
  Q     19.690000   15.770000    6.430000
  Q     19.400000   14.430000    5.640000
  Q     19.400000   15.280000    5.770000
  Q     19.040000    8.070000    2.520000
  Q     18.440000    7.250000    3.710000
  Q     18.460000    7.610000    2.920000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   22.015309   23.186940   22.185385
   1 H     1.0000    0     1.008   23.602679   23.923933   23.338118
   2 H     1.0000    0     1.008   20.371248   24.094008   22.752303
   3 C     6.0000    0    12.011   21.788542   20.390145   22.374357
   4 H     1.0000    0     1.008   23.583782   19.464179   21.864131
   5 H     1.0000    0     1.008   21.788542   20.125583   24.434159
   6 C     6.0000    0    12.011   19.407487   19.294104   21.183830
   7 H     1.0000    0     1.008   18.349241   20.673604   20.106686
   8 H     1.0000    0     1.008   18.122474   18.670494   22.695611
   9 C     6.0000    0    12.011   19.690946   16.988638   19.483076
  10 H     1.0000    0     1.008   17.801220   15.949289   19.313001
  11 H     1.0000    0     1.008   21.240522   15.854802   20.333453
  12 O     8.0000    0    15.999   20.390145   17.668939   16.969741
  13 H     1.0000    0     1.008   22.128693   18.311446   16.969741
  14 O     8.0000    0    15.999   22.336563   23.942830   19.483076
  15 H     1.0000    0     1.008   23.149145   25.530200   19.464179
  16 O     8.0000    0    15.999   23.564885   28.950604   20.654707
  17 H     1.0000    0     1.008   25.303433   29.555317   20.579118
  18 H     1.0000    0     1.008   23.413707   28.345892   22.431049
  19 O     8.0000    0    15.999   25.775864   17.631145   27.004186
  20 H     1.0000    0     1.008   26.720728   17.536659   25.379022
  21 H     1.0000    0     1.008   24.150700   16.705179   26.607344
  22 O     8.0000    0    15.999   22.072001   12.566679   15.476857
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  24 H     1.0000    0     1.008   20.427940   11.810788   15.439063
  25 O     8.0000    0    15.999   26.531755   23.243631   28.704940
  26 H     1.0000    0     1.008   25.700275   22.884583   30.160029
  27 H     1.0000    0     1.008   26.361680   21.845234   27.627796
  28 O     8.0000    0    15.999   27.438823   16.610693   22.034207
  29 H     1.0000    0     1.008   28.856118   15.495754   22.072001
  30 H     1.0000    0     1.008   27.382132   17.083124   20.333453
  31 O     8.0000    0    15.999   20.975960   14.229638   26.153810
  32 H     1.0000    0     1.008   19.313001   13.417056   26.267193
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  34 O     8.0000    0    15.999   24.434159    8.371487   17.215405
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  37 O     8.0000    0    15.999   28.421481   14.834350   30.783639
  38 H     1.0000    0     1.008   27.306543   15.741419   29.687598
  39 H     1.0000    0     1.008   30.008851   14.437508   29.782084
  40 O     8.0000    0    15.999   18.065782   18.349241   12.037555
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  66 H     1.0000    0     1.008   13.454850   22.053104   18.046885
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 518 Q     0.6645    0     0.000   31.369454   31.180481   10.204521
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 524 Q     0.6645    0     0.000   17.498864   36.131564   11.678508
 525 Q    -1.3290    0     0.000   16.270542   35.073317   11.943069
 526 Q     0.6645    0     0.000   22.582227   36.415023    7.955747
 527 Q     0.6645    0     0.000   25.246741   35.224495    8.503768
 528 Q    -1.3290    0     0.000   24.150700   36.396125    8.295898
 529 Q     0.6645    0     0.000   12.869035   32.975721   23.470399
 530 Q     0.6645    0     0.000   14.834350   34.941036   22.355460
 531 Q    -1.3290    0     0.000   13.738309   33.788303   22.317666
 532 Q     0.6645    0     0.000   27.495515    7.199857   25.927043
 533 Q     0.6645    0     0.000   25.246741    7.502213   27.967947
 534 Q    -1.3290    0     0.000   26.437269    6.746322   27.174262
 535 Q     0.6645    0     0.000   16.459515   30.386796   39.722043
 536 Q     0.6645    0     0.000   19.124028   30.235618   38.455927
 537 Q    -1.3290    0     0.000   17.725631   29.687598   39.211817
 538 Q     0.6645    0     0.000   17.423275   40.799187   11.546227
 539 Q     0.6645    0     0.000   19.766535   39.665352   12.661165
 540 Q    -1.3290    0     0.000   18.764981   40.005502   11.470638
 541 Q     0.6645    0     0.000   34.260735   26.871906   17.895706
 542 Q     0.6645    0     0.000   36.093769   26.909700   20.295659
 543 Q    -1.3290    0     0.000   34.922139   26.380577   19.331898
 544 Q     0.6645    0     0.000   26.853008   41.214927   10.979309
 545 Q     0.6645    0     0.000   25.586892   38.626002   11.187179
 546 Q    -1.3290    0     0.000   26.456166   39.873221   11.716302
 547 Q     0.6645    0     0.000    2.381055   21.542878   25.416817
 548 Q     0.6645    0     0.000    0.548021   23.281426   23.886138
 549 Q    -1.3290    0     0.000    1.058247   22.449946   25.152255
 550 Q     0.6645    0     0.000   22.242077    2.418849   21.259419
 551 Q     0.6645    0     0.000   21.996412    1.795240   18.424830
 552 Q    -1.3290    0     0.000   21.656261    2.570028   19.785433
 553 Q     0.6645    0     0.000    5.971535    3.250329   10.979309
 554 Q     0.6645    0     0.000    7.086473    4.913288   13.095802
 555 Q    -1.3290    0     0.000    7.067576    4.138500   11.697405
 556 Q     0.6645    0     0.000   20.843679   26.229399   31.634015
 557 Q     0.6645    0     0.000   21.486186   27.760077   34.241838
 558 Q    -1.3290    0     0.000   20.503529   26.985289   33.108002
 559 Q     0.6645    0     0.000   16.459515   13.473747   33.674920
 560 Q     0.6645    0     0.000   14.021768   15.061117   33.202488
 561 Q    -1.3290    0     0.000   15.174501   14.021768   32.824543
 562 Q     0.6645    0     0.000   33.032413   12.226528   19.010645
 563 Q     0.6645    0     0.000   31.369454   10.034446   17.820117
 564 Q    -1.3290    0     0.000   32.654468   11.073795   17.952398
 565 Q     0.6645    0     0.000   21.807440    7.880158   30.689152
 566 Q     0.6645    0     0.000   22.846789   10.280110   31.615118
 567 Q    -1.3290    0     0.000   22.827892    8.692740   31.482837
 568 Q     0.6645    0     0.000   30.500180   19.048439   36.207153
 569 Q     0.6645    0     0.000   31.180481   19.501974   39.268509
 570 Q    -1.3290    0     0.000   31.010406   18.708289   37.737831
 571 Q     0.6645    0     0.000    6.916398    8.031336   33.958379
 572 Q     0.6645    0     0.000    9.467528    8.465973   32.408803
 573 Q    -1.3290    0     0.000    8.239206    7.653391   33.108002
 574 Q     0.6645    0     0.000   14.002871   30.802536   31.652913
 575 Q     0.6645    0     0.000   11.980864   33.108002   31.256070
 576 Q    -1.3290    0     0.000   12.509987   31.558426   31.615118
 577 Q     0.6645    0     0.000   18.972850    5.499103   26.871906
 578 Q     0.6645    0     0.000   19.785433    6.028226   24.131803
 579 Q    -1.3290    0     0.000   19.199618    5.177850   25.284536
 580 Q     0.6645    0     0.000    2.645617    9.467528   14.154049
 581 Q     0.6645    0     0.000    3.741658    8.541562   16.761871
 582 Q    -1.3290    0     0.000    2.891281    9.448631   15.779213
 583 Q     0.6645    0     0.000   33.977276   23.149145   21.070446
 584 Q     0.6645    0     0.000   33.070207   21.429494   23.583782
 585 Q    -1.3290    0     0.000   33.769406   21.826337   22.072001
 586 Q     0.6645    0     0.000   40.874776   24.471953   18.160268
 587 Q     0.6645    0     0.000   38.285851   23.357015   16.629590
 588 Q    -1.3290    0     0.000   39.911016   23.716063   16.969741
 589 Q     0.6645    0     0.000   35.715824   23.375912   30.783639
 590 Q     0.6645    0     0.000   34.619783   21.297214   32.465495
 591 Q    -1.3290    0     0.000   35.281187   21.864131   31.142687
 592 Q     0.6645    0     0.000   21.486186    9.996651    2.985767
 593 Q     0.6645    0     0.000   21.391700    7.313240    4.346370
 594 Q    -1.3290    0     0.000   21.939720    8.862816    4.081808
 595 Q     0.6645    0     0.000   25.681378   30.708050   32.276522
 596 Q     0.6645    0     0.000   27.287645   29.687598   30.084440
 597 Q    -1.3290    0     0.000   26.078221   30.386796   30.745844
 598 Q     0.6645    0     0.000   21.202727   15.873700    6.973089
 599 Q     0.6645    0     0.000   19.917713   17.914604    8.825021
 600 Q    -1.3290    0     0.000   20.371248   17.234302    7.369932
 601 Q     0.6645    0     0.000   22.884583   17.309891   36.868557
 602 Q     0.6645    0     0.000   22.790097   19.690946   35.300084
 603 Q    -1.3290    0     0.000   22.204282   18.462624   35.999283
 604 Q     0.6645    0     0.000    5.253439   14.550891    8.768329
 605 Q     0.6645    0     0.000    2.210980   14.475302    8.938405
 606 Q    -1.3290    0     0.000    3.703863   14.191843    8.333692
 607 Q     0.6645    0     0.000   37.208708   29.800981   12.150939
 608 Q     0.6645    0     0.000   36.660687   27.268748   10.658055
 609 Q    -1.3290    0     0.000   36.660687   28.875015   10.903720
 610 Q     0.6645    0     0.000   35.980386   15.250090    4.762110
 611 Q     0.6645    0     0.000   34.846550   13.700514    7.010884
 612 Q    -1.3290    0     0.000   34.884344   14.380816    5.518000

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.108963480012     0.00000000     0.00000000
 H      1   2   0     1.037930633520   108.25733560     0.00000000
 C      1   2   3     1.488220413783   111.95342792   236.19732343
 H      4   1   2     1.102497165529   110.85810291   304.81217888
 H      4   1   2     1.098954048175   101.14759470    50.96881760
 C      4   1   2     1.523450032000   114.67773425   170.71851444
 H      7   4   1     1.082312339392   112.88843697     9.00359768
 H      7   4   1     1.100590750461   108.93934856   252.29835467
 C      7   4   1     1.523450032000   117.88831578   133.56093424
 H     10   7   4     1.144814395437   110.19218095   159.38311203
 H     10   7   4     1.111260545507   105.41498278    35.16876631
 O     10   7   4     1.426674454807   111.97455131   277.01338261
 H     13  10   7     0.980815986819   109.31342879    69.32390770
 O      1   2   3     1.494590244850   110.24372407   113.58657021
 H     15   1   2     0.943716058992   107.46864764   327.66752876
 O     16  15   1     1.929093051151   152.08590919   314.61623399
 H     17  16  15     0.974884608556   113.71596088   148.94766752
 H     17  16  15     0.996192752433    89.86285363    45.10973027
 O      6   4   1     2.836212262860   122.33686600   246.41681233
 H     20   6   4     0.996042167782    89.01425661     5.58313658
 H     20   6   4     1.011830025251    59.57216878   259.98175781
 O     13  10   7     2.950627052001    95.56193478   163.37356885
 H     23  13  10     0.947839648886     5.50977217   214.06021865
 H     23  13  10     0.957757798193    96.53243186    70.34946732
 O     20   6   4     3.129041386751    77.95206652   109.51379985
 H     26  20   6     0.906972987470    89.04501132    98.24345752
 H     26  20   6     0.938402898546    20.69700323   303.51807410
 O     21  20   6     1.875473273603   158.38589057   296.48010487
 H     29  21  20     0.954463199919   107.51394516   248.69819187
 H     29  21  20     0.934558719396   146.35310938    97.88901027
 O     22  20   6     2.143851673974   170.12885571   187.13428366
 H     32  22  20     0.981274681218   164.51055331   105.62527256
 H     32  22  20     0.984327181378    92.54761838   300.04982266
 O     23  13  10     2.708745096904   142.95961924   323.36695426
 H     35  23  13     0.982089608946    11.05118348   105.61209051
 H     35  23  13     0.976780425684   112.94788692   154.07457849
 O     20   6   4     2.854890540809   160.39345385   204.97719144
 H     38  20   6     0.956504051220     9.09270975   359.68638940
 H     38  20   6     1.015184712257    98.46827263   166.53752255
 O     13  10   7     2.907679487151   139.31741776   259.92798707
 H     41  13  10     0.981529418815   107.11085669   305.73582974
 H     41  13  10     1.002895807150    13.91683132   221.39716267
 O     26  20   6     2.832984292226   147.17347640   233.18129860
 H     44  26  20     0.987268960314   108.14879299    65.24764038
 H     44  26  20     0.977650244208     5.14699033   343.23608109
 O     16  15   1     2.990618665093   111.85665117   110.94536586
 H     47  16  15     0.983564944475   117.05251495   316.21144905
 H     47  16  15     0.970669871790    71.66236362    43.88869292
 O     34  32  22     2.078893936688   142.76997415   303.11641041
 H     50  34  32     0.962548700067    98.73538562    38.39300934
 H     50  34  32     1.004440142567   114.86747835   140.21642119
 O     11  10   7     2.827260157821   110.03179172    66.54034412
 H     53  11  10     0.955562661472    44.46170201   199.91099289
 H     53  11  10     0.946889645101    61.08036495    35.74203138
 O     49  47  16     2.110947654491   156.24280188   326.06024592
 H     56  49  47     0.927092228422   118.48266859   130.98901763
 H     56  49  47     0.993176721435    90.54111588    32.33669301
 O     30  29  21     1.994743091228   153.95048196   273.01356766
 H     59  30  29     0.925256721132   105.11929309   108.10619478
 H     59  30  29     0.988736567545   128.50852602   346.92895727
 O     23  13  10     2.734318927997   122.61788409   212.94784729
 H     62  23  13     0.972676719162   109.94637181   169.28726850
 H     62  23  13     0.935735005223    14.40133957   104.46839136
 O     53  11  10     2.759365869181   115.21547310   300.63686758
 H     65  53  11     1.006926015157   113.06862264   185.27711363
 H     65  53  11     0.946625585963     5.86782598   190.85007296
 O     25  23  13     2.043183790069   168.06880590    48.21241114
 H     68  25  23     0.978212655817   106.98039495   269.90807068
 H     68  25  23     1.021763181956    94.78650340    19.45749128
 O     27  26  20     3.108150575503   102.13291691    89.21631658
 H     71  27  26     0.968194195397    70.25385432   118.20972762
 H     71  27  26     0.999499874937    44.51528787   327.77312273
 O     48  47  16     1.682290105778   150.36479464   113.40087818
 H     74  48  47     0.955719624158   116.41657560   289.27300006
 H     74  48  47     1.011978260636   111.79159686   168.56340467
 O     31  29  21     2.096091601052   159.96724608   239.96796893
 H     77  31  29     0.992874614440   123.28016604   270.07832421
 H     77  31  29     0.999299754828   127.94520290   139.27000212
 O     27  26  20     1.944865033878   174.98967771   191.76831587
 H     80  27  26     0.962340895941   103.44580073    69.57181467
 H     80  27  26     0.942496684344    91.96647870   317.28587738
 O     18  17  16     2.992072860075    99.80620979   189.96926518
 H     83  18  17     0.968400743494    49.72566154    20.76671576
 H     83  18  17     0.928816451189    84.34802876   276.93506978
 O     19  17  16     2.011790247516   149.09586058   197.83418276
 H     86  19  17     0.967935948294   107.22379262   177.59449920
 H     86  19  17     0.986204846875   146.87012498   303.87936156
 O     18  17  16     1.871844010595   155.01044958   339.45166654
 H     89  18  17     0.958540557306   121.90961641   138.42660044
 H     89  18  17     0.994283661738    91.19763341    32.53142406
 O     69  68  25     2.031206537997   136.42950023   291.32865341
 H     92  69  68     0.986356933366    98.38333295     5.09915067
 H     92  69  68     0.933005894944   104.87186173   259.30967202
 O     87  86  19     2.107439204343   145.80331429   266.64393859
 H     95  87  86     0.992421281513   158.29625193   156.07445153
 H     95  87  86     0.961769203084    92.05270359     4.75633453
 O     17  16  15     2.659868417798    85.81561855   274.24992525
 H     98  17  16     0.948894093142    15.46080106   224.54231732
 H     98  17  16     1.002447006081   115.26441893   228.80652581
 O     54  53  11     1.951768428887   154.99290711   126.32268140
 H    101  54  53     0.960885008729   123.94752702   191.22919747
 H    101  54  53     1.004888053467   116.58386718   320.82966327
 Q    100  98  17     2.374931577962   150.36376972     2.74260930
 Q    104 100  98     1.501565849372    80.09378830   123.50768770
 Q    105 104 100     0.834625664595    26.06349287    40.21520767
 Q     85  83  18     3.421622422185   118.94119396   113.65917061
 Q    107  85  83     1.434363970546    89.88325683    41.21045980
 Q    107  85  83     0.804052237109    89.04820710    13.39059279
 Q     57  56  49     2.369662423216   174.47785547   114.08153747
 Q    110  57  56     1.562497999999    97.69068893   309.01074128
 Q    111 110  57     0.844570896965    24.24978549   352.59761978
 Q     70  68  25     2.288514802224   154.70949318   137.05479850
 Q    113  70  68     1.588112086724    69.04826917   250.86364350
 Q    113  70  68     0.854692927314    52.77727729   231.91772835
 Q     98  17  16     2.069444369873   140.61028164    92.58658672
 Q    116  98  17     1.534307661455   124.14531853    43.83306731
 Q    117 116  98     0.840178552452    25.43962183   180.57852695
 Q    105 104 100     3.970931880554   134.85469585   224.53548052
 Q    119 105 104     1.588238017427   105.98029080   216.11141893
 Q    119 105 104     0.851704173995   126.68302095   227.22598453
 Q    113  70  68     4.754766029996    94.11114465    86.43531456
 Q    122 113  70     1.507945622362    44.73159115   127.84489815
 Q    122 113  70     0.841070746133    69.59652390   138.53542051
 Q     90  89  18     2.727214696352   141.42781352   131.13316166
 Q    125  90  89     1.628434831364   167.38017091   133.77974533
 Q    125  90  89     0.857496355677   147.79137608   102.96296666
 Q    103 101  54     5.028966096525   139.15125260   152.63406273
 Q    128 103 101     1.498132170404    45.30871916   336.24713205
 Q    129 128 103     0.818413098624    24.42047040   333.51439151
 Q    104 100  98     2.468400291687   108.47393434   255.55032003
 Q    131 104 100     1.647604321432    91.08626182   181.94781505
 Q    132 131 104     0.877325481221    20.84201086   154.61267451
 Q     81  80  27     6.155777773767    95.34080387   137.95915064
 Q    134  81  80     1.536554587380    92.35581041    97.14009776
 Q    134  81  80     0.835583628370   116.11115607    99.57302607
 Q    123 122 113     2.478003228408   144.56340273   244.60122233
 Q    137 123 122     1.571655178466    70.90578997    48.52224222
 Q    137 123 122     0.842258867570    58.41358651    70.07429501
 Q    122 113  70     5.584961951527   160.19258011     8.66587090
 Q    140 122 113     1.613102600581    75.48950685   335.58608756
 Q    141 140 122     0.842674314311    21.88038436    36.96024142
 Q     93  92  69     3.100806346743   124.16301982   306.65264511
 Q    143  93  92     1.435931753253    80.52455500   220.11376403
 Q    144 143  93     0.807217442824    27.53662979    78.49888307
 Q    144 143  93     3.409516094697   157.98323676    73.62243376
 Q    146 144 143     1.562177966814   137.91983026    48.89696160
 Q    147 146 144     0.845813218152    23.31677817    21.27923681
 Q     65  53  11     3.375159255502   129.74850547   292.78903622
 Q    149  65  53     1.564960063388    16.62085977    97.44978240
 Q    149  65  53     0.842911620515    40.39213007    94.55902847
 Q    141 140 122     2.871323736537   167.73367487   277.99816866
 Q    152 141 142     1.474754216810    55.93306658   256.30583157
 Q    153 152 141     0.821522975942    26.59024171   329.81983901
 Q     39  38  40     2.071134954560    86.95598011   148.55137873
 Q    155  39  38     1.630122694769   118.34205392   195.52032319
 Q    155  39  38     0.867467578645   137.96352851   208.33757050
 Q    105 104 100     3.385705244111   147.62852299    79.60415865
 Q    158 105 104     1.495626958837   110.81605520    24.52078204
 Q    158 105 104     0.824924238946    93.36013769    46.08225410
 Q    137 123 122     3.122194740883   157.41347799   230.67937599
 Q    161 137 123     1.553640885147   109.05927346   342.21941552
 Q    161 137 123     0.841546195999   115.22355323     6.21292333
 Q     73  71  27     4.740137128818    91.34733068   155.96600095
 Q    164  73  71     1.476516169908   142.99780481   207.78216418
 Q    164  73  71     0.805667425182   164.53486118   175.32295108
 Q    128 103 101     2.616772821626   137.40200230    99.32260963
 Q    167 128 103     1.510165553838    63.92476554   129.91822187
 Q    167 128 103     0.821340367935    38.40694801   140.49726286
 Q    111 110  57     2.166771792321   148.59475131    78.26509954
 Q    170 111 110     1.559422970204    69.63789470    57.68729734
 Q    171 170 111     0.843682404700    23.22955426    89.10029832
 Q     74  48  47     4.952776998816    99.56430424    38.29815616
 Q    173  74  48     1.648089803378    49.86638045   345.07492453
 Q    173  74  48     0.882836338174    59.09472769     9.47673347
 Q    149  65  53     3.305117244516    81.41719985   277.95959801
 Q    176 149  65     1.492313639956    92.93677772   300.25656560
 Q    177 176 149     0.813203541556    26.15420940   295.06778873
 Q     59  30  29     5.641533479472   120.07525132   210.44283736
 Q    179  59  30     1.459623239059    19.77523886   326.54889094
 Q    179  59  30     0.799874990233    39.10656525   285.13838947
 Q     83  18  17     1.928652379253    92.62808041   154.90696286
 Q    182  83  18     1.626437825433   146.46821992   336.41709205
 Q    182  83  18     0.870287308881   167.82025945   339.94013896
 Q    168 167 128     2.260221228110   151.79785677   205.23018221
 Q    185 168 167     1.553061492665    82.46676289   107.10446785
 Q    185 168 167     0.839404550857    70.97703126    85.77071177
 Q    103 101  54     2.245417555823   150.07657643    29.20305153
 Q    188 103 101     1.490570360634    75.13208438   137.22559176
 Q    189 188 103     0.822982381342    25.34913108    42.47413763
 Q    134  81  80     2.603632078463    53.97108650   184.47119707
 Q    191 134  81     1.445025951324   126.56422581   177.50860374
 Q    191 134  81     0.811048703840   102.56255095   162.88872345
 Q     88  86  19     6.566376474129   151.65732086   165.32662294
 Q    194  88  86     1.556502489558    38.22188042   308.35932764
 Q    195 194  88     0.855219270129    25.00330445    44.28840113
 Q    126 125 127     3.026978691699   115.42672669    32.30226139
 Q    197 126 125     1.480168909280    41.23395700    22.57379616
 Q    198 197 126     0.803616824115    26.74874864   150.75095730
 Q    195 194  88     3.327025698729   142.39291467    59.11480036
 Q    200 195 194     1.583066644207   116.09252470   194.13339045
 Q    201 200 195     0.833126641034    22.60195959   309.13374067
 Q     83  18  17     1.914392854145   160.16849322    36.14626590
 Q    203  83  18     1.538180743606   151.15783407   114.19127977
 Q    204 203  83     0.840595027347    24.85746678   145.49529327
 Q    173  74  48     5.717298313015    77.19186355   157.23131594
 Q    206 173  74     1.658975587524    44.22941381    58.10824306
 Q    206 173  74     0.874699948554    46.07371793    88.95942418
 Q    142 141 140     2.084850114517    97.34493472   245.32792516
 Q    209 142 141     1.541460346555   150.86871473    16.99901191
 Q    209 142 141     0.847466813510   174.49759953    52.46543537
 Q    122 113  70     2.523113156400    36.67483738   302.80540694
 Q    212 122 113     1.548483128742    72.59003845   134.92613385
 Q    212 122 113     0.848999411072    72.91315572   160.47424571
 Q     94  92  69     2.847841287713   130.68976610   179.70701657
 Q    215  94  92     1.566301375853   111.85375491    62.04896293
 Q    216 215  94     0.841070746133    24.58961438     8.47953649
 Q     85  83  18     3.584940724754   103.47318918   221.53079769
 Q    218  85  83     1.546027166644    86.52958316    81.30391796
 Q    218  85  83     0.850529246999    81.07388384   105.87174337
 Q    201 200 195     2.914429618296   117.38125161   245.08654208
 Q    221 201 200     1.527088733506   145.06037552   229.74846186
 Q    221 201 200     0.831203946093   134.79779726   195.15228648
 Q    132 131 104     2.972221391485   134.47074161   326.59385269
 Q    224 132 131     1.649545391919   148.83629528    17.66916641
 Q    224 132 131     0.874642784227   142.52076008   340.03899779
 Q    196 195 194     3.257069234757   116.87092646   211.25888854
 Q    227 196 195     1.574229970494    22.59261061    10.33594177
 Q    227 196 195     0.860232526704    45.94651578   358.12515752
 Q    200 195 194     2.787741020970   153.15165182    80.79655843
 Q    230 200 195     1.668682114724    62.44009385   281.48866245
 Q    231 230 200     0.892524509467    22.24433041   144.03900235
 Q    213 212 122     3.292704055939   105.62169504   148.89069591
 Q    233 213 212     1.653632365431    39.08351490   291.58547378
 Q    233 213 212     0.885042371867    60.40761536   285.16085706
 Q    112 111 110     1.835510828080    99.56896091   254.44452330
 Q    236 112 111     1.445614056379   122.10422169    71.09267328
 Q    236 112 111     0.818107572389   148.81814396    58.47217235
 Q    131 104 100     4.113246892663   134.23137805   307.32152383
 Q    239 131 104     1.595900999436    95.12513351     7.48867003
 Q    240 239 131     0.844037913840    22.52961541   356.42319744
 Q    186 185 168     2.217160346028   147.49001100    42.56659040
 Q    242 186 185     1.642132759554   103.44102302    54.70214118
 Q    243 242 186     0.868562030024    21.32937043    45.76708376
 Q    221 201 200     3.115284898689   106.23523993    90.20264457
 Q    245 221 201     1.452480636704   113.34687920    21.32296135
 Q    245 221 201     0.798185442112    87.12314386    18.68872957
 Q    124 122 113     3.457701548717   123.68619929   197.23144042
 Q    248 124 122     1.437915157441    19.51731478   256.05220981
 Q    249 248 124     0.799312204336    26.80965971   182.27392770
 Q    116  98  17     2.229753349588    99.38687019   212.60419803
 Q    251 116  98     1.656804152578   132.83941405   201.29647679
 Q    252 251 116     0.882779700718    24.16754154   127.60527893
 Q    243 242 186     1.950025640857   119.01722992   265.23269828
 Q    254 243 242     1.581929201956   104.62333672   235.74715922
 Q    255 254 243     0.841961994392    22.85011250   302.44008507
 Q    119 105 104     2.431316515800    35.91539854    18.70861891
 Q    257 119 105     1.531339283111    62.08228044    48.54555428
 Q    258 257 119     0.830301150186    23.10321409   309.29391872
 Q     47  16  15     2.095328136593   148.81425518   138.14411323
 Q    260  47  16     1.400571312001   166.30305720   336.95823626
 Q    260  47  16     0.783198569968   160.78128164    93.00012652
 Q     96  95  87     2.192669605755   145.84357412   174.08499438
 Q    263  96  95     1.607295865732    98.31232149   216.11618486
 Q    264 263  96     0.866717947201    22.80232468   321.70012678
 Q    184 182 183     2.527924049492   106.72722050   262.96445854
 Q    266 184 182     1.570541307957   163.83278745   255.35264122
 Q    267 266 184     0.837794724261    23.70225354   340.21509339
 Q    177 176 149     2.118938413451   158.54490314   103.30293366
 Q    269 177 176     1.581075583266    90.31810232    59.72469745
 Q    270 269 177     0.859941858500    23.20928425    50.30919189
 Q    268 267 266     2.002723146119    99.78303532   250.92642343
 Q    272 268 267     1.603901493235   133.78067768   340.01262998
 Q    273 272 268     0.857088093489    22.47201658   153.13266154
 Q    195 194  88     2.479213584990   142.38860841   239.84749028
 Q    275 195 194     1.458389522727    59.68898533   196.81724782
 Q    275 195 194     0.824439203338    39.84121078   223.15507780
 Q    191 134  81     3.968437979861   106.03010187   283.04273090
 Q    278 191 134     1.536912489376   108.60814683   127.75451287
 Q    278 191 134     0.837317144217    85.09527308   134.30543792
 Q    162 161 137     3.723466127146   118.83491991   206.97701263
 Q    281 162 161     1.481755715359    86.55015850    58.58727569
 Q    282 281 162     0.813572369246    27.65454271   297.73089458
 Q    232 231 230     2.441577359004   107.75136893   238.58975139
 Q    284 232 231     1.515288751361    91.19565412   326.81235311
 Q    284 232 231     0.842080756222   117.87584289   326.35426669
 Q    174 173  74     2.162475433386   124.75700346   231.68312768
 Q    287 174 173     1.551450933804    98.20144177   170.37359580
 Q    287 174 173     0.863770802933    74.47039605   158.86685597
 Q     74  48  47     1.917185437040   102.43314773    66.50018027
 Q    290  74  48     1.567864790089   164.08009776   292.89794931
 Q    291 290  74     0.852408352845    24.15949445   227.09678902
 Q    155  39  38     2.720404381705   104.49661557    24.28824840
 Q    293 155  39     1.663550420035    55.81875127     6.98636175
 Q    293 155  39     0.892860571422    62.52554050    31.38437836
 Q    213 212 122     2.589691101271   170.61347300   214.30530157
 Q    296 213 214     1.604618334683    70.07119193   165.15522293
 Q    296 213 214     0.855219270129    50.13886886   175.17163861
 Q    277 275 195     2.734538352264   126.48721100   117.91426920
 Q    299 277 275     1.550161281932    95.79218587   110.39231910
 Q    300 299 277     0.849764673307    24.76784724   172.27317389
 Q    170 111 110     2.229506671890    77.92343516   269.75268848
 Q    302 170 111     1.547514135638    88.93379841   137.88700147
 Q    303 302 170     0.845813218152    25.64208434    13.05183754
 Q    158 105 104     2.241093483101   108.62022383   219.18634543
 Q    305 158 105     1.507580843603    67.10194579    67.15321361
 Q    305 158 105     0.843089556334    53.22350085    39.71216886
 Q    180 179  59     2.630988407424   106.76330274   154.61946508
 Q    308 180 179     1.573213272255   118.03618216   220.37332249
 Q    309 308 180     0.859941858500    25.74311477   336.43004581
 Q    222 221 201     2.384239920813   120.23881890   148.90629617
 Q    311 222 221     1.637345412550    81.00137699   202.45841551
 Q    311 222 221     0.873727646352    62.95190475   214.41311621
 Q    220 218  85     1.942575609854   112.57973998    39.98957558
 Q    314 220 218     1.390719238380   126.12206501   235.17909010
 Q    315 314 220     0.776466354712    29.68809704   176.41961491
 Q     52  50  34     5.328648984499   133.36163724    27.70553902
 Q    317  52  50     1.598186472224   162.88169772    87.68764737
 Q    318 317  52     0.858719977641    22.80646953   214.11888729
 Q    308 180 179     2.420950226667   117.26796922    33.69564151
 Q    320 308 180     1.583224557667    67.21478009   337.75324939
 Q    321 320 308     0.864233764673    23.76027441   339.18961800
 Q    298 296 213     2.176970371870   120.25285551    88.28413100
 Q    323 298 296     1.547029411485   141.45365031   311.41745650
 Q    323 298 296     0.820914124620   163.69160226   339.85655681
 Q     65  53  11     2.164370578251    93.41158190    98.51594527
 Q    326  65  53     1.480743056712   158.70218960   248.02484174
 Q    327 326  65     0.817129120764    27.66833651   177.77395755
 Q    207 206 173     3.134677016855   119.13637823   160.42600363
 Q    329 207 206     1.483408237809    94.46990160   111.43693426
 Q    329 207 206     0.830481787880   118.21029676   127.75429620
 Q     61  59  30     2.423303530307   135.30401837   238.41250807
 Q    332  61  59     1.590911688310   121.91631339   331.02450621
 Q    333 332  61     0.865909926032    23.44040443   131.04034015
 Q    201 200 195     2.252953616922   120.71887216   169.66940739
 Q    335 201 200     1.605272562526   123.62095462    66.05063784
 Q    336 335 201     0.880056816348    24.25736133   312.89518348
 Q     72  71  27     2.414518585557   156.48572463   139.94056296
 Q    338  72  71     1.506154042587    68.35653509   158.62274057
 Q    339 338  72     0.838927887247    27.29173537    65.94168487
 Q    317  52  50     3.359136793880    83.19384568    81.24004539
 Q    341 317  52     1.570254756401    53.21587131     4.21153253
 Q    342 341 317     0.860987804792    24.50414034   135.27156493
 Q    164  73  71     3.227398333023    88.82840862   274.59233971
 Q    344 164  73     1.487212157024   125.86780314     2.07450664
 Q    344 164  73     0.809258920247    99.00498245     8.29238940
 Q    129 128 103     2.304278628986    93.64390411   161.69839368
 Q    347 129 128     1.522990479287    81.79738030   229.11083477
 Q    348 347 129     0.842555636145    26.68786673   338.71588704
 Q    193 191 134     1.924681791881   119.61483801    19.46439446
 Q    350 193 191     1.651847450584   153.48192934   128.18820781
 Q    351 350 193     0.874128137060    21.88160936   113.52907205
 Q    127 125  90     2.043868880335    96.97729220   290.25244252
 Q    353 127 125     1.557883179189   146.41261921   266.05116705
 Q    353 127 125     0.848587060943   169.30991350   283.62423522
 Q    254 243 242     2.840880145307    71.95637544    96.42886787
 Q    356 254 243     1.484216965272    70.31668779   177.25366027
 Q    357 356 254     0.823468275042    27.90433647    53.87496130
 Q    293 155  39     3.309410823697   121.06569562   115.42735434
 Q    359 293 155     1.449310180741    89.48752381    69.04434208
 Q    359 293 155     0.800624756050    92.38152593    39.34657594
 Q    152 141 142     2.232890503361   149.99654574   296.24209494
 Q    362 152 141     1.629263637353    87.35789038   119.47300014
 Q    363 362 152     0.867352292901    22.99038297   301.12470601
 Q    232 231 230     1.859300943903   111.69686871   118.70504004
 Q    365 232 231     1.554027026792   163.93729287   257.07673335
 Q    366 365 232     0.826317130405    23.98916155   133.63560249
 Q    162 161 137     2.692990902324   142.59811248   338.33166794
 Q    368 162 161     1.593267083699    75.26807214   294.90486896
 Q    369 368 162     0.836002392341    24.42164482   349.62099377
 Q    207 206 173     2.159282288169   139.36660773   307.24959003
 Q    371 207 206     1.630030674558    58.31914371   266.69178662
 Q    371 207 206     0.870287308881    54.26576281   238.61176698
 Q    123 122 113     2.724885318688   144.17035394   106.92971670
 Q    374 123 122     1.522103807235   109.82150700   351.53496697
 Q    374 123 122     0.839166252896   102.86939122   325.38469376
 Q    109 107  85     2.047950194707   116.49083958   295.09943523
 Q    377 109 107     1.523712571320   147.58921774    79.71289610
 Q    378 377 109     0.823832507249    25.38321294   151.58605374
 Q    240 239 131     2.502758478160   154.84993325    28.95036359
 Q    380 240 239     1.542789681065    95.12769066    85.14567209
 Q    381 380 240     0.823711114408    23.91622213    76.51091936
 Q    114 113  70     2.541889061309   147.23661453   132.31521277
 Q    383 114 113     1.421724305201    72.22566991   201.12012951
 Q    384 383 114     0.800062497559    30.62638738   355.27122782
 Q    325 323 298     2.041225122322    99.87582471    96.63839331
 Q    386 325 323     1.503961435676   103.35302944   247.44180680
 Q    386 325 323     0.845872330792   130.52848987   255.64596424
 Q     44  26  20     1.958979326078   121.98875819   244.98622291
 Q    389  44  26     1.556181223380   138.69860814    69.65510062
 Q    389  44  26     0.832466215531   157.71692199    39.29724855
 Q    129 128 103     2.038676040964    74.43382066    86.75270931
 Q    392 129 128     1.570000000000   153.72816244   273.48808800
 Q    393 392 129     0.841486779456    23.96972027   227.59071222
 Q     89  18  17     1.706985647274   122.65139162   267.22879607
 Q    395  89  18     1.423411395205   140.68761528   169.68329162
 Q    396 395  89     0.799562380306    29.35215927   160.09052971
 Q    226 224 132     2.110995026048   123.01467931   344.21591648
 Q    398 226 224     1.557754794568   157.71509703   296.80977632
 Q    399 398 226     0.853990632267    25.39138026   163.92527216
 Q    362 152 141     2.607949386012   121.54792670   206.75416707
 Q    401 362 152     1.502697574364   115.91611727   338.00393263
 Q    401 362 152     0.821035931004    89.51834183   341.94379829
 Q    118 117 116     2.041323100344   117.20159135   148.20169005
 Q    404 118 117     1.590251552428   138.77315149   143.01049105
 Q    405 404 118     0.844570896965    23.16450469   161.24543363
 Q     68  25  23     2.011119091451   109.32937269   130.67625823
 Q    407  68  25     1.558749498797   128.72037809   359.63632583
 Q    408 407  68     0.843326745692    23.51176914   179.04560474
 Q    409 408 407     2.300695547003   109.34767170   175.58465042
 Q    410 409 408     1.517959156236   175.67135707   164.15698889
 Q    410 409 408     0.808331615118   157.87639434   292.06996670
 Q    173  74  48     2.643217736018   151.63761054   201.96874604
 Q    413 173  74     1.515684663774    51.23766774    27.49434610
 Q    414 413 173     0.831504660239    25.48174684   335.34595309
 Q    373 371 207     2.239598178245    97.15892799   223.11997181
 Q    416 373 371     1.634441800738   170.21117065   192.10907798
 Q    416 373 371     0.885776495511   164.30299622   343.86632452
 Q    352 351 350     2.110687091921   119.77772840   144.37034430
 Q    419 352 351     1.557754794568   131.48254543   189.38931802
 Q    420 419 352     0.853053339481    24.07018497   169.06016293
 Q    308 180 179     2.633059057446    84.78805360   296.95000805
 Q    422 308 180     1.524368721799    55.81145547   123.60361593
 Q    423 422 308     0.836420946653    26.72608779   153.57182420
 Q    268 267 266     2.233136807274    88.02432519    93.71059200
 Q    425 268 267     1.447860490517   129.69057660   337.87872699
 Q    425 268 267     0.816945530620   157.00610359   329.35196945
 Q    163 161 137     2.023734172267    99.37425977    10.17044744
 Q    428 163 161     1.471156008043   157.02693386    54.40990048
 Q    429 428 163     0.813695274658    27.28323792   230.86661582
 Q    328 327 326     2.133565091578   113.98187303   217.65746459
 Q    431 328 327     1.609005904278   139.21526205   105.40015978
 Q    431 328 327     0.872066511225   162.00539213   102.29659686
 Q    408 407  68     2.158471681538   155.23524561    90.18852737
 Q    434 408 407     1.530032679390    81.28672650   204.67067153
 Q    434 408 407     0.823286098510    63.26598722   223.28346653
 Q     40  38  20     2.525490051455   158.05674153    98.02341020
 Q    437  40  38     1.647604321432    66.95265410   167.39125700
 Q    437  40  38     0.863770802933    56.79619623   188.99190134
 Q     50  34  32     2.082234376817    74.70602398   246.07624302
 Q    440  50  34     1.503263117355   121.81187544   200.29988540
 Q    441 440  50     0.814984662432    24.70519513   167.69181082
 Q     61  59  30     2.146741717115   156.03606867    59.08164430
 Q    443  61  59     1.672991332912    85.17642295   119.75997980
 Q    444 443  61     0.886227961644    21.09411058    42.57174619
 Q    264 263  96     2.514080348756   111.25509142   106.81498329
 Q    446 264 263     1.508940025316   114.89100917   356.24152122
 Q    447 446 264     0.826256618733    26.97789455    60.76928230
 Q    145 144 143     2.197316545243   133.43132811   197.97189913
 Q    449 145 144     1.481181960463   119.06294328   350.94955549
 Q    450 449 145     0.822556988907    26.09121190   139.72604410
 Q    437  40  38     2.306794312460   123.51808435    74.27195559
 Q    452 437  40     1.507348665704    91.90518831   274.69412922
 Q    452 437  40     0.826075057123    65.22323939   278.99857555
 Q    131 104 100     2.469048399688    76.46960185   338.47815422
 Q    455 131 104     1.456639969244    69.46982407   192.95833348
 Q    455 131 104     0.805108688315    60.29995563   164.31284317
 Q    282 281 162     3.170126180454   128.52539759   102.44472380
 Q    458 282 281     1.438645196009    57.31891161   181.28320265
 Q    458 282 281     0.790632658066    44.70817491   150.86602948
 Q    420 419 352     3.446824625652   151.25187205   162.89983874
 Q    461 420 419     1.576990805300    89.46557282   150.47047065
 Q    461 420 419     0.853053339481   108.66695451   164.86681921
 Q    438 437  40     2.381050188467   149.45410963   261.35600456
 Q    464 438 437     1.591257364476    68.66768700   269.90404111
 Q    465 464 438     0.864233764672    23.07401111   304.46164126
 Q    287 174 173     2.306815987460   103.86259581   325.71124943
 Q    467 287 174     1.583603485725    75.77456516    65.21644510
 Q    468 467 287     0.860464990572    24.12677248    20.64673501
 Q    293 155  39     2.623623448592   106.94586827   262.34527389
 Q    470 293 155     1.584077018330    78.65017725   327.99565240
 Q    471 470 293     0.867236991831    24.14330962   308.51581131
 Q    275 195 194     2.253197727675   136.88796019   104.76273853
 Q    473 275 195     1.614218076965    79.99655932   272.94552982
 Q    474 473 275     0.867928568489    22.02276950   317.82832035
 Q    184 182 183     2.045507272048   103.93485255   155.19045651
 Q    476 184 182     1.619969135508   130.38755616   208.53799747
 Q    476 184 182     0.880624778211   148.59866503   234.24362596
 Q    267 266 184     2.393762728426   150.53080738   123.07835397
 Q    479 267 266     1.558204094463    61.27232088   105.98121033
 Q    480 479 267     0.841605608346    23.95886843    53.71257227
 Q    466 465 464     1.920885212604   123.05549474   200.20653383
 Q    482 466 465     1.522694979305   150.87922982    45.86677792
 Q    482 466 465     0.837018518314   172.73253589   101.20330411
 Q     73  71  27     2.463757293241   136.37330580   158.22052359
 Q    485  73  71     1.539253065613   127.89077191   117.61909443
 Q    486 485  73     0.838689453850    24.20068318   113.50599573
 Q    402 401 362     3.351432529531    93.09827785   225.15549471
 Q    488 402 401     1.490436177768    99.00342346    64.02454892
 Q    489 488 402     0.822253002427    25.99852230   154.31690772
 Q    393 392 129     2.274247128172   116.68160784   348.18623394
 Q    491 393 392     1.577149327109    86.68355497   299.75178859
 Q    492 491 393     0.854517407664    23.56636512   221.54490201
 Q    134  81  80     2.690167281044    92.57709181   305.51142040
 Q    494 134  81     1.508442905781    96.19776354   344.93958336
 Q    495 494 134     0.845576726264    27.53753288   356.64307999
 Q    212 122 113     3.253152317368   129.10061107   250.37896314
 Q    497 212 122     1.529705854078   111.12374687   138.23475148
 Q    497 212 122     0.829035584279   104.59943418   114.58202372
 Q    458 282 281     2.577770354395    98.91439829   267.92016858
 Q    500 458 282     1.403281867623   117.14876087   324.69816241
 Q    501 500 458     0.806287789812    29.63987659   117.62466340
 Q    405 404 118     2.465218043095   157.91220979   326.03849821
 Q    503 405 404     1.457772273025    75.69254499   323.48337740
 Q    503 405 404     0.813941029805    49.26092738   323.71522252
 Q    381 380 240     3.165343583247   175.00318068    24.84456225
 Q    506 381 382     1.600156242371    49.99775120   215.29472049
 Q    507 506 381     0.863712915268    24.14117194    60.21102657
 Q    303 302 170     1.859973118085    92.74407892    66.04592590
 Q    509 303 302     1.580980708295   128.51854815   156.06829950
 Q    509 303 302     0.842674314311   149.11499609   138.27448539
 Q    450 449 145     2.069057756565   153.68236529   330.55060888
 Q    512 450 449     1.427445270404    86.83627395    45.44879277
 Q    512 450 449     0.807589004383    80.69762437    73.08342481
 Q    376 374 123     2.359533852268    97.95124845   314.55001161
 Q    515 376 374     1.474652501439   155.29813268   209.54178062
 Q    515 376 374     0.819390017025   176.56252703   329.39943573
 Q    225 224 132     2.154576524517   140.42126523    27.91066810
 Q    518 225 224     1.500066665185   141.74567823    57.02079885
 Q    518 225 224     0.833606621855   143.15374690    12.54629766
 Q    284 232 231     1.938504578277   102.18511157   157.27793267
 Q    521 284 232     1.593110165682    84.11583856    70.47166693
 Q    522 521 284     0.858719977641    22.68533118   107.12528922
 Q    253 252 251     2.051072889977   108.27570348   246.72829137
 Q    524 253 252     1.561313549547   171.30933913   237.77811039
 Q    524 253 252     0.846876614390   163.14651412    30.15018805
 Q    160 158 105     2.380966190436   109.13105433    38.19609368
 Q    527 160 158     1.571337010320   127.48148429     5.70588980
 Q    527 160 158     0.849352694703   150.44234457     4.70628321
 Q    223 221 201     1.862552012697   123.55384751   333.23604339
 Q    530 223 221     1.584708175028   152.11560744   352.09930320
 Q    531 530 223     0.841961994392    23.26197273   160.32111896
 Q    484 482 483     1.904757202375    88.98291515   116.38998650
 Q    533 484 482     1.614961299846   138.71776873   107.20989608
 Q    534 533 484     0.856329375883    23.59726528   189.21532945
 Q    279 278 191     2.152881789602   129.53479640   172.49956812
 Q    536 279 278     1.563137869799    86.62866746   141.68458272
 Q    536 279 278     0.811603351398    64.22087662   131.58890561
 Q    525 524 526     2.471315439194   152.84513977   339.66492773
 Q    539 525 524     1.498565981197    64.86740818   155.00179093
 Q    539 525 524     0.825893455598    58.61325932   184.19401582
 Q    262 260  47     1.924110183955    93.88489579    37.02279170
 Q    542 262 260     1.598186472224   167.40608131   199.20740054
 Q    543 542 262     0.850235261560    22.57693503   183.21300788
 Q    224 132 131     2.342413285481    58.42008961   137.38273237
 Q    545 224 132     1.529019293534    77.50162320   293.54866240
 Q    545 224 132     0.836839291621    56.10017803   308.48105735
 Q    256 255 254     1.806100772382    93.76297180   225.77329456
 Q    548 256 255     1.563137869799   152.10722475   308.33168283
 Q    549 548 256     0.845813218152    23.83100782   200.17035524
 Q    343 342 341     2.346444118235    95.25691958   115.51430466
 Q    551 343 342     1.541363033163   136.97670242   128.97327991
 Q    551 343 342     0.843148859929   159.79025842   111.56351324
 Q    497 212 122     2.747071167626   117.69618789   288.50450614
 Q    554 497 212     1.541719818904    66.13641597   329.28977761
 Q    554 497 212     0.837675354777    45.95553153   313.81508116
 Q     95  87  86     1.939020371218    85.64924783   261.54420731
 Q    557  95  87     1.635878968628   169.92612455   311.76353198
 Q    558 557  95     0.893588272081    23.85725111   178.00011581
 Q    496 495 494     1.696142682677    89.70038023   238.29591530
 Q    560 496 495     1.559551217498   159.35174614   232.05283418
 Q    561 560 496     0.845340168216    24.57833784   174.25739830
 Q     59  30  29     2.107273119460   104.33724301   235.24524551
 Q    563  59  30     1.586474077948   133.88964603   323.59413487
 Q    563  59  30     0.851880273278   157.61729067   327.45771045
 Q    463 461 420     1.986277926172    87.18547941   112.19717402
 Q    566 463 461     1.468162116389   121.28367081   250.13669728
 Q    566 463 461     0.808022276921   147.37352430   264.26293205
 Q     71  27  26     1.748856769435   138.11323059   210.57526812
 Q    569  71  27     1.676782633498   132.72470002   247.23439796
 Q    569  71  27     0.872582374335   151.84865641   232.72046831
 Q    402 401 362     2.318296788593   149.02834171   161.75796104
 Q    572 402 401     1.596182946908    64.74291193   118.43208263
 Q    572 402 401     0.855862138431    61.52467241    94.16569186
 Q    202 201 200     1.844722201308   106.21638884   235.13852094
 Q    575 202 201     1.636276260293   123.00272982   292.04653254
 Q    575 202 201     0.885720046064   145.44766400   296.40665147
 Q    463 461 420     1.753995438991   107.96106171   209.05667402
 Q    578 463 461     1.538115730366   128.52035959   180.42171686
 Q    579 578 463     0.818962758616    24.76641955   199.56317951
 Q    210 209 142     2.088468338280   157.70377889    41.13163515
 Q    581 210 209     1.575087299168    94.30272452   287.41015857
 Q    582 581 210     0.838629834909    23.23299259    35.01501608
 Q    544 543 542     2.005118450366   100.80506837   175.01117765
 Q    584 544 543     1.681487436765   153.58986655    54.13641126
 Q    584 544 543     0.884872872225   168.65394826     6.73580486
 Q    543 542 544     3.056452191676   101.73148759    98.43006932
 Q    587 543 542     1.697380334516    69.81993196   330.93763592
 Q    588 587 543     0.898943824719    19.74922414   163.42485870
 Q    346 344 164     1.992736811523   104.37992617   355.54641867
 Q    590 346 344     1.529215485143   147.28065482   111.05846615
 Q    591 590 346     0.838152730712    25.58895888   206.85539435
 Q    383 114 113     2.342669417566   116.99972738    26.30193292
 Q    593 383 114     1.592890454488    74.66932042   253.58543299
 Q    593 383 114     0.868331733844    57.41922816   234.25873101
 Q    229 227 196     2.029679777699   105.71133607   145.19384377
 Q    596 229 227     1.536131504787   150.86619419    45.33307776
 Q    597 596 229     0.817924201867    23.77638650   127.55569320
 Q    171 170 111     2.192373143422   115.09317690   244.78231159
 Q    599 171 170     1.609099126841    71.70488455   109.86210033
 Q    599 171 170     0.869540108333    57.43528079   130.72512116
 Q    361 359 293     2.358664876577   105.20253147   309.92510765
 Q    602 361 359     1.509635717648   145.71117664   274.72832397
 Q    603 602 361     0.809629544915    24.67982119   265.81987988
 Q    124 122 113     2.133119780978    86.41128789    96.03798401
 Q    605 124 122     1.613009609395   121.63518518    65.36326620
 Q    606 605 124     0.865447860937    21.95900254   174.29859430
 Q    199 198 197     1.948974089104   103.90180986   147.37781451
 Q    608 199 198     1.582340039309   160.65366437   262.94273748
 Q    609 608 199     0.859883713068    24.13381687   190.29146727
 Q    510 509 303     2.143688410194   162.26147153   262.55520563
 Q    611 510 509     1.564768353463    70.38242278   104.75245148
 Q    611 510 509     0.841427358719    57.16638205   127.43042975

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.095637269743     0.00000000     0.00000000
 H      1   2   0     1.961404643361   108.25733560     0.00000000
 C      1   2   3     2.812329008961   111.95342792   236.19732343
 H      4   1   2     2.083417706275   110.85810291   304.81217888
 H      4   1   2     2.076722184815   101.14759470    50.96881760
 C      4   1   2     2.878903339193   114.67773425   170.71851444
 H      7   4   1     2.045273912814   112.88843697     9.00359768
 H      7   4   1     2.079815103898   108.93934856   252.29835467
 C      7   4   1     2.878903339193   117.88831578   133.56093424
 H     10   7   4     2.163385681547   110.19218095   159.38311203
 H     10   7   4     2.099978094440   105.41498278    35.16876631
 O     10   7   4     2.696024001847   111.97455131   277.01338261
 H     13  10   7     1.853473602860   109.31342879    69.32390770
 O      1   2   3     2.824366245196   110.24372407   113.58657021
 H     15   1   2     1.783364899679   107.46864764   327.66752876
 O     16  15   1     3.645457553526   152.08590919   314.61623399
 H     17  16  15     1.842264922346   113.71596088   148.94766752
 H     17  16  15     1.882531478696    89.86285363    45.10973027
 O      6   4   1     5.359664434475   122.33686600   246.41681233
 H     20   6   4     1.882246914945    89.01425661     5.58313658
 H     20   6   4     1.912081641804    59.57216878   259.98175781
 O     13  10   7     5.575877051621    95.56193478   163.37356885
 H     23  13  10     1.791157355266     5.50977217   214.06021865
 H     23  13  10     1.809899941213    96.53243186    70.34946732
 O     20   6   4     5.913031282664    77.95206652   109.51379985
 H     26  20   6     1.713930557182    89.04501132    98.24345752
 H     26  20   6     1.773324481530    20.69700323   303.51807410
 O     21  20   6     3.544130858599   158.38589057   296.48010487
 H     29  21  20     1.803674052753   107.51394516   248.69819187
 H     29  21  20     1.766060035728   146.35310938    97.88901027
 O     22  20   6     4.051292535559   170.12885571   187.13428366
 H     32  22  20     1.854340409653   164.51055331   105.62527256
 H     32  22  20     1.860108798979    92.54761838   300.04982266
 O     23  13  10     5.118786399750   142.95961924   323.36695426
 H     35  23  13     1.855880399878    11.05118348   105.61209051
 H     35  23  13     1.845847497518   112.94788692   154.07457849
 O     20   6   4     5.394961264451   160.39345385   204.97719144
 H     38  20   6     1.807530702792     9.09270975   359.68638940
 H     38  20   6     1.918421081509    98.46827263   166.53752255
 O     13  10   7     5.494717915936   139.31741776   259.92798707
 H     41  13  10     1.854821793948   107.11085669   305.73582974
 H     41  13  10     1.895198416372    13.91683132   221.39716267
 O     26  20   6     5.353564454008   147.17347640   233.18129860
 H     44  26  20     1.865667955515   108.14879299    65.24764038
 H     44  26  20     1.847491216314     5.14699033   343.23608109
 O     16  15   1     5.651450248018   111.85665117   110.94536586
 H     47  16  15     1.858668379983   117.05251495   316.21144905
 H     47  16  15     1.834300224131    71.66236362    43.88869292
 O     34  32  22     3.928540201811   142.76997415   303.11641041
 H     50  34  32     1.818953433688    98.73538562    38.39300934
 H     50  34  32     1.898116787368   114.86747835   140.21642119
 O     11  10   7     5.342747407628   110.03179172    66.54034412
 H     53  11  10     1.805751733984    44.46170201   199.91099289
 H     53  11  10     1.789362108287    61.08036495    35.74203138
 O     49  47  16     3.989112950031   156.24280188   326.06024592
 H     56  49  47     1.751950412604   118.48266859   130.98901763
 H     56  49  47     1.876832006098    90.54111588    32.33669301
 O     30  29  21     3.769518149952   153.95048196   273.01356766
 H     59  30  29     1.748481806509   105.11929309   108.10619478
 H     59  30  29     1.868441331253   128.50852602   346.92895727
 O     23  13  10     5.167113936711   122.61788409   212.94784729
 H     62  23  13     1.838092616057   109.94637181   169.28726850
 H     62  23  13     1.768282893795    14.40133957   104.46839136
 O     53  11  10     5.214445796041   115.21547310   300.63686758
 H     65  53  11     1.902814405767   113.06862264   185.27711363
 H     65  53  11     1.788863108833     5.86782598   190.85007296
 O     25  23  13     3.861057804497   168.06880590    48.21241114
 H     68  25  23     1.848554020229   106.98039495   269.90807068
 H     68  25  23     1.930852587620    94.78650340    19.45749128
 O     27  26  20     5.873553370691   102.13291691    89.21631658
 H     71  27  26     1.829621873752    70.25385432   118.20972762
 H     71  27  26     1.888781034520    44.51528787   327.77312273
 O     48  47  16     3.179067577727   150.36479464   113.40087818
 H     74  48  47     1.806048350472   116.41657560   289.27300006
 H     74  48  47     1.912361766084   111.79159686   168.56340467
 O     31  29  21     3.961039077600   159.96724608   239.96796893
 H     77  31  29     1.876261106615   123.28016604   270.07832421
 H     77  31  29     1.888402862320   127.94520290   139.27000212
 O     27  26  20     3.675262281468   174.98967771   191.76831587
 H     80  27  26     1.818560740800   103.44580073    69.57181467
 H     80  27  26     1.781060615540    91.96647870   317.28587738
 O     18  17  16     5.654198278281    99.80620979   189.96926518
 H     83  18  17     1.830012193090    49.72566154    20.76671576
 H     83  18  17     1.755208721429    84.34802876   276.93506978
 O     19  17  16     3.801732606699   149.09586058   197.83418276
 H     86  19  17     1.829133857453   107.22379262   177.59449920
 H     86  19  17     1.863657072540   146.87012498   303.87936156
 O     18  17  16     3.537272545445   155.01044958   339.45166654
 H     89  18  17     1.811379141564   121.90961641   138.42660044
 H     89  18  17     1.878923820118    91.19763341    32.53142406
 O     69  68  25     3.838424078244   136.42950023   291.32865341
 H     92  69  68     1.863944474357    98.38333295     5.09915067
 H     92  69  68     1.763125622778   104.87186173   259.30967202
 O     87  86  19     3.982482940096   145.80331429   266.64393859
 H     95  87  86     1.875404431535   158.29625193   156.07445153
 H     95  87  86     1.817480397868    92.05270359     4.75633453
 O     17  16  15     5.026422861905    85.81561855   274.24992525
 H     98  17  16     1.793149966134    15.46080106   224.54231732
 H     98  17  16     1.894350305262   115.26441893   228.80652581
 O     54  53  11     3.688307807430   154.99290711   126.32268140
 H    101  54  53     1.815809512688   123.94752702   191.22919747
 H    101  54  53     1.898963216301   116.58386718   320.82966327
 Q    100  98  17     4.487970269149   150.36376972     2.74260930
 Q    104 100  98     2.837548227362    80.09378830   123.50768770
 Q    105 104 100     1.577213930426    26.06349287    40.21520767
 Q     85  83  18     6.465929311614   118.94119396   113.65917061
 Q    107  85  83     2.710555080696    89.88325683    41.21045980
 Q    107  85  83     1.519438525503    89.04820710    13.39059279
 Q     57  56  49     4.478013009722   174.47785547   114.08153747
 Q    110  57  56     2.952693304797    97.69068893   309.01074128
 Q    111 110  57     1.596007695944    24.24978549   352.59761978
 Q     70  68  25     4.324666229629   154.70949318   137.05479850
 Q    113  70  68     3.001096913879    69.04826917   250.86364350
 Q    113  70  68     1.615135561222    52.77727729   231.91772835
 Q     98  17  16     3.910683108446   140.61028164    92.58658672
 Q    116  98  17     2.899421285327   124.14531853    43.83306731
 Q    117 116  98     1.587707367728    25.43962183   180.57852695
 Q    105 104 100     7.503973750704   134.85469585   224.53548052
 Q    119 105 104     3.001334888419   105.98029080   216.11141893
 Q    119 105 104     1.609487635968   126.68302095   227.22598453
 Q    113  70  68     8.985205627564    94.11114465    86.43531456
 Q    122 113  70     2.849604251109    44.73159115   127.84489815
 Q    122 113  70     1.589393369443    69.59652390   138.53542051
 Q     90  89  18     5.153688884511   141.42781352   131.13316166
 Q    125  90  89     3.077295858216   167.38017091   133.77974533
 Q    125  90  89     1.620433273066   147.79137608   102.96296666
 Q    103 101  54     9.503368659208   139.15125260   152.63406273
 Q    128 103 101     2.831059514481    45.30871916   336.24713205
 Q    129 128 103     1.546576620814    24.42047040   333.51439151
 Q    104 100  98     4.664600540180   108.47393434   255.55032003
 Q    131 104 100     3.113520944571    91.08626182   181.94781505
 Q    132 131 104     1.657904889819    20.84201086   154.61267451
 Q     81  80  27    11.632734133699    95.34080387   137.95915064
 Q    134  81  80     2.903667359969    92.35581041    97.14009776
 Q    134  81  80     1.579024219608   116.11115607    99.57302607
 Q    123 122 113     4.682747460664   144.56340273   244.60122233
 Q    137 123 122     2.969997864260    70.90578997    48.52224222
 Q    137 123 122     1.591638593574    58.41358651    70.07429501
 Q    122 113  70    10.554048556756   160.19258011     8.66587090
 Q    140 122 113     3.048322141014    75.48950685   335.58608756
 Q    141 140 122     1.592423674138    21.88038436    36.96024142
 Q     93  92  69     5.859674789669   124.16301982   306.65264511
 Q    143  93  92     2.713517760649    80.52455500   220.11376403
 Q    144 143  93     1.525419897462    27.53662979    78.49888307
 Q    144 143  93     6.443051668175   157.98323676    73.62243376
 Q    146 144 143     2.952088529725   137.91983026    48.89696160
 Q    147 146 144     1.598355342757    23.31677817    21.27923681
 Q     65  53  11     6.378126651268   129.74850547   292.78903622
 Q    149  65  53     2.957345930328    16.62085977    97.44978240
 Q    149  65  53     1.592872117874    40.39213007    94.55902847
 Q    141 140 122     5.426015503882   167.73367487   277.99816866
 Q    152 141 142     2.786881584617    55.93306658   256.30583157
 Q    153 152 141     1.552453437254    26.59024171   329.81983901
 Q     39  38  40     3.913877850510    86.95598011   148.55137873
 Q    155  39  38     3.080485457803   118.34205392   195.52032319
 Q    155  39  38     1.639276153695   137.96352851   208.33757050
 Q    105 104 100     6.398055681551   147.62852299    79.60415865
 Q    158 105 104     2.826325350711   110.81605520    24.52078204
 Q    158 105 104     1.558880892841    93.36013769    46.08225410
 Q    137 123 122     5.900092997039   157.41347799   230.67937599
 Q    161 137 123     2.935955783391   109.05927346   342.21941552
 Q    161 137 123     1.590291839481   115.22355323     6.21292333
 Q     73  71  27     8.957561010698    91.34733068   155.96600095
 Q    164  73  71     2.790211193433   142.99780481   207.78216418
 Q    164  73  71     1.522490788616   164.53486118   175.32295108
 Q    128 103 101     4.944983987561   137.40200230    99.32260963
 Q    167 128 103     2.853799313636    63.92476554   129.91822187
 Q    167 128 103     1.552108358132    38.40694801   140.49726286
 Q    111 110  57     4.094605282193   148.59475131    78.26509954
 Q    170 111 110     2.946882340632    69.63789470    57.68729734
 Q    171 170 111     1.594328688891    23.22955426    89.10029832
 Q     74  48  47     9.359392130147    99.56430424    38.29815616
 Q    173  74  48     3.114438372493    49.86638045   345.07492453
 Q    173  74  48     1.668318900222    59.09472769     9.47673347
 Q    149  65  53     6.245766432637    81.41719985   277.95959801
 Q    176 149  65     2.820064085433    92.93677772   300.25656560
 Q    177 176 149     1.536731984677    26.15420940   295.06778873
 Q     59  30  29    10.660953251549   120.07525132   210.44283736
 Q    179  59  30     2.758288180528    19.77523886   326.54889094
 Q    179  59  30     1.511544672913    39.10656525   285.13838947
 Q     83  18  17     3.644624804325    92.62808041   154.90696286
 Q    182  83  18     3.073522063919   146.46821992   336.41709205
 Q    182  83  18     1.644604671613   167.82025945   339.94013896
 Q    168 167 128     4.271199123203   151.79785677   205.23018221
 Q    185 168 167     2.934860890277    82.46676289   107.10446785
 Q    185 168 167     1.586244716688    70.97703126    85.77071177
 Q    103 101  54     4.243224236805   150.07657643    29.20305153
 Q    188 103 101     2.816769764938    75.13208438   137.22559176
 Q    189 188 103     1.555211313779    25.34913108    42.47413763
 Q    134  81  80     4.920151581787    53.97108650   184.47119707
 Q    191 134  81     2.730703304411   126.56422581   177.50860374
 Q    191 134  81     1.532659931529   102.56255095   162.88872345
 Q     88  86  19    12.408653228328   151.65732086   165.32662294
 Q    194  88  86     2.941363432031    38.22188042   308.35932764
 Q    195 194  88     1.616130204996    25.00330445    44.28840113
 Q    126 125 127     5.720160740526   115.42672669    32.30226139
 Q    197 126 125     2.797113870485    41.23395700    22.57379616
 Q    198 197 126     1.518615714188    26.74874864   150.75095730
 Q    195 194  88     6.287167411115   142.39291467    59.11480036
 Q    200 195 194     2.991562409297   116.09252470   194.13339045
 Q    201 200 195     1.574381186427    22.60195959   309.13374067
 Q     83  18  17     3.617678207069   160.16849322    36.14626590
 Q    203  83  18     2.906740349886   151.15783407   114.19127977
 Q    204 203  83     1.588494391221    24.85746678   145.49529327
 Q    173  74  48    10.804128037528    77.19186355   157.23131594
 Q    206 173  74     3.135009523281    44.22941381    58.10824306
 Q    206 173  74     1.652943352122    46.07371793    88.95942418
 Q    142 141 140     3.939795746711    97.34493472   245.32792516
 Q    209 142 141     2.912937901287   150.86871473    16.99901191
 Q    209 142 141     1.601480185120   174.49759953    52.46543537
 Q    122 113  70     4.767992870490    36.67483738   302.80540694
 Q    212 122 113     2.926209036321    72.59003845   134.92613385
 Q    212 122 113     1.604376374786    72.91315572   160.47424571
 Q     94  92  69     5.381640106650   130.68976610   179.70701657
 Q    215  94  92     2.959880643547   111.85375491    62.04896293
 Q    216 215  94     1.589393369443    24.58961438     8.47953649
 Q     85  83  18     6.774556176126   103.47318918   221.53079769
 Q    218  85  83     2.921567940559    86.52958316    81.30391796
 Q    218  85  83     1.607267345718    81.07388384   105.87174337
 Q    201 200 195     5.507473815168   117.38125161   245.08654208
 Q    221 201 200     2.885779488522   145.06037552   229.74846186
 Q    221 201 200     1.570747819550   134.79779726   195.15228648
 Q    132 131 104     5.616684439289   134.47074161   326.59385269
 Q    224 132 131     3.117189036198   148.83629528    17.66916641
 Q    224 132 131     1.652835327199   142.52076008   340.03899779
 Q    196 195 194     6.154968852911   116.87092646   211.25888854
 Q    227 196 195     2.974863516044    22.59261061    10.33594177
 Q    227 196 195     1.625603886962    45.94651578   358.12515752
 Q    200 195 194     5.268067061932   153.15165182    80.79655843
 Q    230 200 195     3.153352201401    62.44009385   281.48866245
 Q    231 230 200     1.686626890706    22.24433041   144.03900235
 Q    213 212 122     6.222308905777   105.62169504   148.89069591
 Q    233 213 212     3.124912296852    39.08351490   291.58547378
 Q    233 213 212     1.672487699745    60.40761536   285.16085706
 Q    112 111 110     3.468612780919    99.56896091   254.44452330
 Q    236 112 111     2.731814661903   122.10422169    71.09267328
 Q    236 112 111     1.545999259902   148.81814396    58.47217235
 Q    131 104 100     7.772910148335   134.23137805   307.32152383
 Q    239 131 104     3.015815825785    95.12513351     7.48867003
 Q    240 239 131     1.595000503805    22.52961541   356.42319744
 Q    186 185 168     4.189825848983   147.49001100    42.56659040
 Q    242 186 185     3.103181191097   103.44102302    54.70214118
 Q    243 242 186     1.641344367069    21.32937043    45.76708376
 Q    221 201 200     5.887035287663   106.23523993    90.20264457
 Q    245 221 201     2.744790618194   113.34687920    21.32296135
 Q    245 221 201     1.508351889675    87.12314386    18.68872957
 Q    124 122 113     6.534108979911   123.68619929   197.23144042
 Q    248 124 122     2.717265851379    19.51731478   256.05220981
 Q    249 248 124     1.510481161695    26.80965971   182.27392770
 Q    116  98  17     4.213623176915    99.38687019   212.60419803
 Q    251 116  98     3.130906105916   132.83941405   201.29647679
 Q    252 251 116     1.668211870942    24.16754154   127.60527893
 Q    243 242 186     3.685014415344   119.01722992   265.23269828
 Q    254 243 242     2.989412954949   104.62333672   235.74715922
 Q    255 254 243     1.591077584570    22.85011250   302.44008507
 Q    119 105 104     4.594522359741    35.91539854    18.70861891
 Q    257 119 105     2.893811863196    62.08228044    48.54555428
 Q    258 257 119     1.569041782531    23.10321409   309.29391872
 Q     47  16  15     3.959596338861   148.81425518   138.14411323
 Q    260  47  16     2.646696210709   166.30305720   336.95823626
 Q    260  47  16     1.480030805718   160.78128164    93.00012652
 Q     96  95  87     4.143545057049   145.84357412   174.08499438
 Q    263  96  95     3.037349002418    98.31232149   216.11618486
 Q    264 263  96     1.637859555564    22.80232468   321.70012678
 Q    184 182 183     4.777084140893   106.72722050   262.96445854
 Q    266 184 182     2.967892954050   163.83278745   255.35264122
 Q    267 266 184     1.583202585298    23.70225354   340.21509339
 Q    177 176 149     4.004213296069   158.54490314   103.30293366
 Q    269 177 176     2.987799849403    90.31810232    59.72469745
 Q    270 269 177     1.625054603660    23.20928425    50.30919189
 Q    268 267 266     3.784598268230    99.78303532   250.92642343
 Q    272 268 267     3.030934568001   133.78067768   340.01262998
 Q    273 272 268     1.619661769338    22.47201658   153.13266154
 Q    195 194  88     4.685034703129   142.38860841   239.84749028
 Q    275 195 194     2.755956794534    59.68898533   196.81724782
 Q    275 195 194     1.557964308376    39.84121078   223.15507780
 Q    191 134  81     7.499260961388   106.03010187   283.04273090
 Q    278 191 134     2.904343696724   108.60814683   127.75451287
 Q    278 191 134     1.582300089807    85.09527308   134.30543792
 Q    162 161 137     7.036331249237   118.83491991   206.97701263
 Q    281 162 161     2.800112499402    86.55015850    58.58727569
 Q    282 281 162     1.537428968000    27.65454271   297.73089458
 Q    232 231 230     4.613912543300   107.75136893   238.58975139
 Q    284 232 231     2.863480753883    91.19565412   326.81235311
 Q    284 232 231     1.591302011906   117.87584289   326.35426669
 Q    174 173  74     4.086486340433   124.75700346   231.68312768
 Q    287 174 173     2.931817375105    98.20144177   170.37359580
 Q    287 174 173     1.632290260021    74.47039605   158.86685597
 Q     74  48  47     3.622955423949   102.43314773    66.50018027
 Q    290  74  48     2.962835068286   164.08009776   292.89794931
 Q    291 290  74     1.610818341144    24.15949445   227.09678902
 Q    155  39  38     5.140819254942   104.49661557    24.28824840
 Q    293 155  39     3.143654703837    55.81875127     6.98636175
 Q    293 155  39     1.687261955764    62.52554050    31.38437836
 Q    213 212 122     4.893806952854   170.61347300   214.30530157
 Q    296 213 214     3.032289202019    70.07119193   165.15522293
 Q    296 213 214     1.616130204996    50.13886886   175.17163861
 Q    277 275 195     5.167528588482   126.48721100   117.91426920
 Q    299 277 275     2.929380286259    95.79218587   110.39231910
 Q    300 299 277     1.605822510831    24.76784724   172.27317389
 Q    170 111 110     4.213157023621    77.92343516   269.75268848
 Q    302 170 111     2.924377904728    88.93379841   137.88700147
 Q    303 302 170     1.598355342757    25.64208434    13.05183754
 Q    158 105 104     4.235052923578   108.62022383   219.18634543
 Q    305 158 105     2.848914919156    67.10194579    67.15321361
 Q    305 158 105     1.593208367841    53.22350085    39.71216886
 Q    180 179  59     4.971847551553   106.76330274   154.61946508
 Q    308 180 179     2.972942234812   118.03618216   220.37332249
 Q    309 308 180     1.625054603660    25.74311477   336.43004581
 Q    222 221 201     4.505560487899   120.23881890   148.90629617
 Q    311 222 221     3.094134416353    81.00137699   202.45841551
 Q    311 222 221     1.651105967241    62.95190475   214.41311621
 Q    220 218  85     3.670935897059   112.57973998    39.98957558
 Q    314 220 218     2.628078489714   126.12206501   235.17909010
 Q    315 314 220     1.467308762610    29.68809704   176.41961491
 Q     52  50  34    10.069687244500   133.36163724    27.70553902
 Q    317  52  50     3.020134743441   162.88169772    87.68764737
 Q    318 317  52     1.622745583469    22.80646953   214.11888729
 Q    308 180 179     4.574932912256   117.26796922    33.69564151
 Q    320 308 180     2.991860822489    67.21478009   337.75324939
 Q    321 320 308     1.633165130919    23.76027441   339.18961800
 Q    298 296 213     4.113877804495   120.25285551    88.28413100
 Q    323 298 296     2.923461908828   141.45365031   311.41745650
 Q    323 298 296     1.551302874999   163.69160226   339.85655681
 Q     65  53  11     4.090067645212    93.41158190    98.51594527
 Q    326  65  53     2.798198851891   158.70218960   248.02484174
 Q    327 326  65     1.544150254295    27.66833651   177.77395755
 Q    207 206 173     5.923681080154   119.13637823   160.42600363
 Q    329 207 206     2.803235314262    94.46990160   111.43693426
 Q    329 207 206     1.569383138302   118.21029676   127.75429620
 Q     61  59  30     4.579380011645   135.30401837   238.41250807
 Q    332  61  59     3.006387394159   121.91631339   331.02450621
 Q    333 332  61     1.636332616844    23.44040443   131.04034015
 Q    201 200 195     4.257465328409   120.71887216   169.66940739
 Q    335 201 200     3.033525513473   123.62095462    66.05063784
 Q    336 335 201     1.663066365188    24.25736133   312.89518348
 Q     72  71  27     4.562778871966   156.48572463   139.94056296
 Q    338  72  71     2.846218655987    68.35653509   158.62274057
 Q    339 338  72     1.585343953005    27.29173537    65.94168487
 Q    317  52  50     6.347848586812    83.19384568    81.24004539
 Q    341 317  52     2.967351450085    53.21587131     4.21153253
 Q    342 341 317     1.627031155702    24.50414034   135.27156493
 Q    164  73  71     6.098898974488    88.82840862   274.59233971
 Q    344 164  73     2.810423679814   125.86780314     2.07450664
 Q    344 164  73     1.529277730700    99.00498245     8.29238940
 Q    129 128 103     4.354455545030    93.64390411   161.69839368
 Q    347 129 128     2.878034910423    81.79738030   229.11083477
 Q    348 347 129     1.592199404906    26.68786673   338.71588704
 Q    193 191 134     3.637121481601   119.61483801    19.46439446
 Q    350 193 191     3.121539296619   153.48192934   128.18820781
 Q    351 350 193     1.651862784998    21.88160936   113.52907205
 Q    127 125  90     3.862352437477    96.97729220   290.25244252
 Q    353 127 125     2.943972557310   146.41261921   266.05116705
 Q    353 127 125     1.603597145972   169.30991350   283.62423522
 Q    254 243 242     5.368485453925    71.95637544    96.42886787
 Q    356 254 243     2.804763587683    70.31668779   177.25366027
 Q    357 356 254     1.556129519801    27.90433647    53.87496130
 Q    293 155  39     6.253880121421   121.06569562   115.42735434
 Q    359 293 155     2.738799324705    89.48752381    69.04434208
 Q    359 293 155     1.512961524972    92.38152593    39.34657594
 Q    152 141 142     4.219551538386   149.99654574   296.24209494
 Q    362 152 141     3.078862074553    87.35789038   119.47300014
 Q    363 362 152     1.639058295211    22.99038297   301.12470601
 Q    232 231 230     3.513569584519   111.69686871   118.70504004
 Q    365 232 231     2.936685485349   163.93729287   257.07673335
 Q    366 365 232     1.561513076232    23.98916155   133.63560249
 Q    162 161 137     5.089015286534   142.59811248   338.33166794
 Q    368 162 161     3.010838446383    75.26807214   294.90486896
 Q    369 368 162     1.579815568828    24.42164482   349.62099377
 Q    207 206 173     4.080452170466   139.36660773   307.24959003
 Q    371 207 206     3.080311564806    58.31914371   266.69178662
 Q    371 207 206     1.644604671613    54.26576281   238.61176698
 Q    123 122 113     5.149286998663   144.17035394   106.92971670
 Q    374 123 122     2.876359343073   109.82150700   351.53496697
 Q    374 123 122     1.585794398803   102.86939122   325.38469376
 Q    109 107  85     3.870065003907   116.49083958   295.09943523
 Q    377 109 107     2.879399466609   147.58921774    79.71289610
 Q    378 377 109     1.556817818922    25.38321294   151.58605374
 Q    240 239 131     4.729528103071   154.84993325    28.95036359
 Q    380 240 239     2.915449979452    95.12769066    85.14567209
 Q    381 380 240     1.556588419699    23.91622213    76.51091936
 Q    114 113  70     4.803474188683   147.23661453   132.31521277
 Q    383 114 113     2.686669574770    72.22566991   201.12012951
 Q    384 383 114     1.511899010407    30.62638738   355.27122782
 Q    325 323 298     3.857356458869    99.87582471    96.63839331
 Q    386 325 323     2.842075229406   103.35302944   247.44180680
 Q    386 325 323     1.598467049459   130.52848987   255.64596424
 Q     44  26  20     3.701934428301   121.98875819   244.98622291
 Q    389  44  26     2.940756326938   138.69860814    69.65510062
 Q    389  44  26     1.573133163095   157.71692199    39.29724855
 Q    129 128 103     3.852539393208    74.43382066    86.75270931
 Q    392 129 128     2.966870030256   153.72816244   273.48808800
 Q    393 392 129     1.590179558488    23.96972027   227.59071222
 Q     89  18  17     3.225735387882   122.65139162   267.22879607
 Q    395  89  18     2.689857712841   140.68761528   169.68329162
 Q    396 395  89     1.510953925764    29.35215927   160.09052971
 Q    226 224 132     3.989202469301   123.01467931   344.21591648
 Q    398 226 224     2.943729945537   157.71509703   296.80977632
 Q    399 398 226     1.613808415919    25.39138026   163.92527216
 Q    362 152 141     4.928310110691   121.54792670   206.75416707
 Q    401 362 152     2.839686877656   115.91611727   338.00393263
 Q    401 362 152     1.551533055707    89.51834183   341.94379829
 Q    118 117 116     3.857541610498   117.20159135   148.20169005
 Q    404 118 117     3.005139918132   138.77315149   143.01049105
 Q    405 404 118     1.596007695944    23.16450469   161.24543363
 Q     68  25  23     3.800464305544   109.32937269   130.67625823
 Q    407  68  25     2.945609664113   128.72037809   359.63632583
 Q    408 407  68     1.593656590770    23.51176914   179.04560474
 Q    409 408 407     4.347684501368   109.34767170   175.58465042
 Q    410 409 408     2.868527087764   175.67135707   164.15698889
 Q    410 409 408     1.527525377964   157.87639434   292.06996670
 Q    173  74  48     4.994957633397   151.63761054   201.96874604
 Q    413 173  74     2.864228919918    51.23766774    27.49434610
 Q    414 413 173     1.571316086932    25.48174684   335.34595309
 Q    373 371 207     4.232227206913    97.15892799   223.11997181
 Q    416 373 371     3.088647385228   170.21117065   192.10907798
 Q    416 373 371     1.673874992381   164.30299622   343.86632452
 Q    352 351 350     3.988620558132   119.77772840   144.37034430
 Q    419 352 351     2.943729945537   131.48254543   189.38931802
 Q    420 419 352     1.612037189246    24.07018497   169.06016293
 Q    308 180 179     4.975760513014    84.78805360   296.95000805
 Q    422 308 180     2.880639411316    55.81145547   123.60361593
 Q    423 422 308     1.580606521849    26.72608779   153.57182420
 Q    268 267 266     4.220016985326    88.02432519    93.71059200
 Q    425 268 267     2.736059807202   129.69057660   337.87872699
 Q    425 268 267     1.543803319203   157.00610359   329.35196945
 Q    163 161 137     3.824303353442    99.37425977    10.17044744
 Q    428 163 161     2.780081955473   157.02693386    54.40990048
 Q    429 428 163     1.537661225569    27.28323792   230.86661582
 Q    328 327 326     4.031853711977   113.98187303   217.65746459
 Q    431 328 327     3.040580506947   139.21526205   105.40015978
 Q    431 328 327     1.647966876779   162.00539213   102.29659686
 Q    408 407  68     4.078920345931   155.23524561    90.18852737
 Q    434 408 407     2.891342739996    81.28672650   204.67067153
 Q    434 408 407     1.555785256049    63.26598722   223.28346653
 Q     40  38  20     4.772484551193   158.05674153    98.02341020
 Q    437  40  38     3.113520944571    66.95265410   167.39125700
 Q    437  40  38     1.632290260021    56.79619623   188.99190134
 Q     50  34  32     3.934852718821    74.70602398   246.07624302
 Q    440  50  34     2.840755599026   121.81187544   200.29988540
 Q    441 440  50     1.540097815343    24.70519513   167.69181082
 Q     61  59  30     4.056753925610   156.03606867    59.08164430
 Q    443  61  59     3.161495443628    85.17642295   119.75997980
 Q    444 443  61     1.674728139731    21.09411058    42.57174619
 Q    264 263  96     4.750923337822   111.25509142   106.81498329
 Q    446 264 263     2.851483400359   114.89100917   356.24152122
 Q    447 446 264     1.561398725745    26.97789455    60.76928230
 Q    145 144 143     4.152326500044   133.43132811   197.97189913
 Q    449 145 144     2.799028259779   119.06294328   350.94955549
 Q    450 449 145     1.554407438577    26.09121190   139.72604410
 Q    437  40  38     4.359209497837   123.51808435    74.27195559
 Q    452 437  40     2.848476166512    91.90518831   274.69412922
 Q    452 437  40     1.561055624025    65.22323939   278.99857555
 Q    131 104 100     4.665825286806    76.46960185   338.47815422
 Q    455 131 104     2.752650617595    69.46982407   192.95833348
 Q    455 131 104     1.521434928956    60.29995563   164.31284317
 Q    282 281 162     5.990670291032   128.52539759   102.44472380
 Q    458 282 281     2.718645424339    57.31891161   181.28320265
 Q    458 282 281     1.494079196278    44.70817491   150.86602948
 Q    420 419 352     6.513554574138   151.25187205   162.89983874
 Q    461 420 419     2.980080737728    89.46557282   150.47047065
 Q    461 420 419     1.612037189246   108.66695451   164.86681921
 Q    438 437  40     4.499532767325   149.45410963   261.35600456
 Q    464 438 437     3.007040627445    68.66768700   269.90404111
 Q    465 464 438     1.633165130919    23.07401111   304.46164126
 Q    287 174 173     4.359250457650   103.86259581   325.71124943
 Q    467 287 174     2.992576892743    75.77456516    65.21644510
 Q    468 467 287     1.626043180008    24.12677248    20.64673501
 Q    293 155  39     4.957929796372   106.94586827   262.34527389
 Q    470 293 155     2.993471739682    78.65017725   327.99565240
 Q    471 470 293     1.638840407766    24.14330962   308.51581131
 Q    275 195 194     4.257926630880   136.88796019   104.76273853
 Q    473 275 195     3.050430085889    79.99655932   272.94552982
 Q    474 473 275     1.640147298251    22.02276950   317.82832035
 Q    184 182 183     3.865448549114   103.93485255   155.19045651
 Q    476 184 182     3.061298011516   130.38755616   208.53799747
 Q    476 184 182     1.664139657565   148.59866503   234.24362596
 Q    267 266 184     4.523555986313   150.53080738   123.07835397
 Q    479 267 266     2.944578999289    61.27232088   105.98121033
 Q    480 479 267     1.590404112547    23.95886843    53.71257227
 Q    466 465 464     3.629946986520   123.05549474   200.20653383
 Q    482 466 465     2.877476496383   150.87922982    45.86677792
 Q    482 466 465     1.581735768633   172.73253589   101.20330411
 Q     73  71  27     4.655826544677   136.37330580   158.22052359
 Q    485  73  71     2.908766744808   127.89077191   117.61909443
 Q    486 485  73     1.584893379185    24.20068318   113.50599573
 Q    402 401 362     6.333289637129    93.09827785   225.15549471
 Q    488 402 401     2.816516196070    99.00342346    64.02454892
 Q    489 488 402     1.553832987381    25.99852230   154.31690772
 Q    393 392 129     4.297704233103   116.68160784   348.18623394
 Q    491 393 392     2.980380300534    86.68355497   299.75178859
 Q    492 491 393     1.614803877152    23.56636512   221.54490201
 Q    134  81  80     5.083679415609    92.57709181   305.51142040
 Q    494 134  81     2.850543980582    96.19776354   344.93958336
 Q    495 494 134     1.597908437857    27.53753288   356.64307999
 Q    212 122 113     6.147566951758   129.10061107   250.37896314
 Q    497 212 122     2.890725129663   111.12374687   138.23475148
 Q    497 212 122     1.566650209562   104.59943418   114.58202372
 Q    458 282 281     4.871280005949    98.91439829   267.92016858
 Q    500 458 282     2.651818418505   117.14876087   324.69816241
 Q    501 500 458     1.523663107869    29.63987659   117.62466340
 Q    405 404 118     4.658586961850   157.91220979   326.03849821
 Q    503 405 404     2.754790361641    75.69254499   323.48337740
 Q    503 405 404     1.538125635493    49.26092738   323.71522252
 Q    381 380 240     5.981632492101   175.00318068    24.84456225
 Q    506 381 382     3.023857069566    49.99775120   215.29472049
 Q    507 506 381     1.632180868186    24.14117194    60.21102657
 Q    303 302 170     3.514839809637    92.74407892    66.04592590
 Q    509 303 302     2.987620561690   128.51854815   156.06829950
 Q    509 303 302     1.592423674138   149.11499609   138.27448539
 Q    450 449 145     3.909952515173   153.68236529   330.55060888
 Q    512 450 449     2.697480632226    86.83627395    45.44879277
 Q    512 450 449     1.526122047050    80.69762437    73.08342481
 Q    376 374 123     4.458872784503    97.95124845   314.55001161
 Q    515 376 374     2.786689370421   155.29813268   209.54178062
 Q    515 376 374     1.548422729046   176.56252703   329.39943573
 Q    225 224 132     4.071559565913   140.42126523    27.91066810
 Q    518 225 224     2.834715179825   141.74567823    57.02079885
 Q    518 225 224     1.575288218729   143.15374690    12.54629766
 Q    284 232 231     3.663242762296   102.18511157   157.27793267
 Q    521 284 232     3.010541914305    84.11583856    70.47166693
 Q    522 521 284     1.622745583469    22.68533118   107.12528922
 Q    253 252 251     3.875966042768   108.27570348   246.72829137
 Q    524 253 252     2.950455017825   171.30933913   237.77811039
 Q    524 253 252     1.600364870419   163.14651412    30.15018805
 Q    160 158 105     4.499374034050   109.13105433    38.19609368
 Q    527 160 158     2.969396613599   127.48148429     5.70588980
 Q    527 160 158     1.605043984098   150.44234457     4.70628321
 Q    223 221 201     3.519713214180   123.55384751   333.23604339
 Q    530 223 221     2.994664452989   152.11560744   352.09930320
 Q    531 530 223     1.591077584570    23.26197273   160.32111896
 Q    484 482 483     3.599469464103    88.98291515   116.38998650
 Q    533 484 482     3.051834573590   138.71776873   107.20989608
 Q    534 533 484     1.618228000850    23.59726528   189.21532945
 Q    279 278 191     4.068356981054   129.53479640   172.49956812
 Q    536 279 278     2.953902483481    86.62866746   141.68458272
 Q    536 279 278     1.533708063514    64.22087662   131.58890561
 Q    525 524 526     4.670109370608   152.84513977   339.66492773
 Q    539 525 524     2.831879298073    64.86740818   155.00179093
 Q    539 525 524     1.560712446879    58.61325932   184.19401582
 Q    262 260  47     3.636041299164    93.88489579    37.02279170
 Q    542 262 260     3.020134743441   167.40608131   199.20740054
 Q    543 542 262     1.606711793751    22.57693503   183.21300788
 Q    224 132 131     4.426519602019    58.42008961   137.38273237
 Q    545 224 132     2.889427718261    77.50162320   293.54866240
 Q    545 224 132     1.581397079268    56.10017803   308.48105735
 Q    256 255 254     3.413035830066    93.76297180   225.77329456
 Q    548 256 255     2.953902483481   152.10722475   308.33168283
 Q    549 548 256     1.598355342757    23.83100782   200.17035524
 Q    343 342 341     4.434136772015    95.25691958   115.51430466
 Q    551 343 342     2.912754005627   136.97670242   128.97327991
 Q    551 343 342     1.593320435394   159.79025842   111.56351324
 Q    497 212 122     5.191212177204   117.69618789   288.50450614
 Q    554 497 212     2.913428232966    66.13641597   329.28977761
 Q    554 497 212     1.582977009663    45.95553153   313.81508116
 Q     95  87  86     3.664217469697    85.64924783   261.54420731
 Q    557  95  87     3.091363238949   169.92612455   311.76353198
 Q    558 557  95     1.688637110716    23.85725111   178.00011581
 Q    496 495 494     3.205245154315    89.70038023   238.29591530
 Q    560 496 495     2.947124692895   159.35174614   232.05283418
 Q    561 560 496     1.597461407932    24.57833784   174.25739830
 Q     59  30  29     3.982169085154   104.33724301   235.24524551
 Q    563  59  30     2.998001525886   133.88964603   323.59413487
 Q    563  59  30     1.609820415385   157.61729067   327.45771045
 Q    463 461 420     3.753521306319    87.18547941   112.19717402
 Q    566 463 461     2.774424320174   121.28367081   250.13669728
 Q    566 463 461     1.526940813487   147.37352430   264.26293205
 Q     71  27  26     3.304860341687   138.11323059   210.57526812
 Q    569  71  27     3.168659963426   132.72470002   247.23439796
 Q    569  71  27     1.648941716780   151.84865641   232.72046831
 Q    402 401 362     4.380946027590   149.02834171   161.75796104
 Q    572 402 401     3.016348629292    64.74291193   118.43208263
 Q    572 402 401     1.617345050027    61.52467241    94.16569186
 Q    202 201 200     3.486019753637   106.21638884   235.13852094
 Q    575 202 201     3.092114011392   123.00272982   292.04653254
 Q    575 202 201     1.673768318385   145.44766400   296.40665147
 Q    463 461 420     3.314571019839   107.96106171   209.05667402
 Q    578 463 461     2.906617492668   128.52035959   180.42171686
 Q    579 578 463     1.547615327665    24.76641955   199.56317951
 Q    210 209 142     3.946633198716   157.70377889    41.13163515
 Q    581 210 209     2.976483632445    94.30272452   287.41015857
 Q    582 581 210     1.584780715714    23.23299259    35.01501608
 Q    544 543 542     3.789124737265   100.80506837   175.01117765
 Q    584 544 543     3.177550753116   153.58986655    54.13641126
 Q    584 544 543     1.672167391842   168.65394826     6.73580486
 Q    543 542 544     5.775857583691   101.73148759    98.43006932
 Q    587 543 542     3.207583977338    69.81993196   330.93763592
 Q    588 587 543     1.698757638498    19.74922414   163.42485870
 Q    346 344 164     3.765726830762   104.37992617   355.54641867
 Q    590 346 344     2.889798466671   147.28065482   111.05846615
 Q    591 590 346     1.583879119444    25.58895888   206.85539435
 Q    383 114 113     4.427003621513   116.99972738    26.30193292
 Q    593 383 114     3.010126720320    74.66932042   253.58543299
 Q    593 383 114     1.640909170358    57.41922816   234.25873101
 Q    229 227 196     3.835538919409   105.71133607   145.19384377
 Q    596 229 227     2.902867849736   150.86619419    45.33307776
 Q    597 596 229     1.545652739835    23.77638650   127.55569320
 Q    171 170 111     4.142984824432   115.09317690   244.78231159
 Q    599 171 170     3.040756672061    71.70488455   109.86210033
 Q    599 171 170     1.643192667210    57.43528079   130.72512116
 Q    361 359 293     4.457230658431   105.20253147   309.92510765
 Q    602 361 359     2.852798068341   145.71117664   274.72832397
 Q    603 602 361     1.529978109821    24.67982119   265.81987988
 Q    124 122 113     4.031012196899    86.41128789    96.03798401
 Q    605 124 122     3.048146413139   121.63518518    65.36326620
 Q    606 605 124     1.635459440358    21.95900254   174.29859430
 Q    199 198 197     3.683027270516   103.90180986   147.37781451
 Q    608 199 198     2.990189325032   160.65366437   262.94273748
 Q    609 608 199     1.624944724718    24.13381687   190.29146727
 Q    510 509 303     4.050984011728   162.26147153   262.55520563
 Q    611 510 509     2.956983651072    70.38242278   104.75245148
 Q    611 510 509     1.590067269567    57.16638205   127.43042975

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

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

-------------------------------------
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 final051.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    613
Number of basis functions                   ...   2772
Number of shells                            ...   1108
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            ...   2463
   # of shells in Aux-J                     ...    865
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1108
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 898
Organizing shell pair data                  ... done (  2.5 sec)
Shell pair information
Total number of shell pairs                 ...    614386
Shell pairs after pre-screening             ...    243605
Total number of primitive shell pairs       ...    864264
Primitive shell pairs kept                  ...    289054
          la=0 lb=0:  64469 shell pairs
          la=1 lb=0:  70066 shell pairs
          la=1 lb=1:  19106 shell pairs
          la=2 lb=0:  36268 shell pairs
          la=2 lb=1:  20600 shell pairs
          la=2 lb=2:   5435 shell pairs
          la=3 lb=0:  14168 shell pairs
          la=3 lb=1:   8299 shell pairs
          la=3 lb=2:   4297 shell pairs
          la=3 lb=3:    897 shell pairs

Calculating one electron integrals          ... done (  1.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5179.576003497453 Eh

SHARK setup successfully completed in   8.1 seconds

Maximum memory used throughout the entire GTOINT-calculation: 343.2 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       .... 2463
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final051.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  340
 Basis Dimension        Dim             .... 2562
 Nuclear Repulsion      ENuc            ....   5179.5760034975 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 2.434e-06
Time for diagonalization                   ...    1.007 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.198 sec
Total time needed                          ...    2.248 sec

Time for model grid setup =    2.032 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    339.964428913
     EX              =   -294.699994862
     EC              =    -11.596112689
     EX+EC           =   -306.296107551
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.2 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.3 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                  ...   438746
Total number of batches                      ...     7027
Average number of points per batch           ...       62
Average number of grid points per atom       ...      716
Time for grid setup =    6.944 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                  ...    55806
Total number of batches                      ...     1101
Average number of points per batch           ...       50
Average number of grid points per atom       ...       91
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                  ...   121662
Total number of batches                      ...     2088
Average number of points per batch           ...       58
Average number of grid points per atom       ...      198
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                  ...   259924
Total number of batches                      ...     4241
Average number of points per batch           ...       61
Average number of grid points per atom       ...      424
UseSFitting                                  ... on

Time for X-Grid setup             =   12.803 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.195 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2686.8111127193   0.000000000000 1.30262252  0.00134992  0.3987335 0.7000
  1  -2688.3615063105  -1.550393591182 0.93645886  0.00096710  0.1546911 0.7000
                               ***Turning on DIIS***
  2  -2688.8506775345  -0.489171224003 0.40613279  0.00069851  0.0356946 0.0000
  3  -2689.7410775997  -0.890400065195 0.87337413  0.00084725  0.0861387 0.0000
  4  -2689.9066013302  -0.165523730474 0.19544383  0.00020261  0.0165268 0.0000
  5  -2689.9119410690  -0.005339738893 0.06408641  0.00006093  0.0041798 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  -2689.91228231  -0.0003412416  0.000189  0.000189  0.020974  0.000020
               *** Restarting incremental Fock matrix formation ***
  7  -2689.91234287  -0.0000605615  0.000070  0.000231  0.012983  0.000035
  8  -2689.91234578  -0.0000029090  0.000065  0.000099  0.004543  0.000008
  9  -2689.91235019  -0.0000044046  0.000017  0.000050  0.005122  0.000009
 10  -2689.91235031  -0.0000001216  0.000013  0.000012  0.003630  0.000003
 11  -2689.91235043  -0.0000001258  0.000004  0.000014  0.003285  0.000003
 12  -2689.91235048  -0.0000000474  0.000003  0.000003  0.001498  0.000002
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  13 CYCLES          *
               *****************************************************

Old exchange energy                            =    -59.893442131 Eh
New exchange energy                            =    -59.893392419 Eh
Exchange energy change after final integration =      0.000049712 Eh
Total energy after final integration           =  -2689.912300724 Eh
Final COS-X integration done in                =    81.689 sec

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

Total Energy       :        -2689.91230072 Eh          -73196.23493 eV

Components:
Nuclear Repulsion  :         5179.57600350 Eh          140943.42848 eV
Electronic Energy  :        -7869.48830422 Eh         -214139.66341 eV
One Electron Energy:       -14131.04117494 Eh         -384525.17925 eV
Two Electron Energy:         6261.55287072 Eh          170385.51584 eV
Max COSX asymmetry :            0.00001556 Eh               0.00042 eV

Virial components:
Potential Energy   :        -5201.18748873 Eh         -141531.50689 eV
Kinetic Energy     :         2511.27518800 Eh           68335.27196 eV
Virial Ratio       :            2.07113403


DFT components:
N(Alpha)           :      169.999894328392 electrons
N(Beta)            :      169.999894328392 electrons
N(Total)           :      339.999788656783 electrons
E(X)               :     -238.564963136694 Eh       
E(C)               :      -13.766339932809 Eh       
E(XC)              :     -252.331303069503 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    4.4022e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.6629e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.5311e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.3826e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    1.9782e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final051.orca.gbw) ****
             **** DENSITY final051.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final051.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final051.orca.gbw) ****
             **** DENSITY final051.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.190060      -522.1881 
   1   2.0000     -19.182503      -521.9824 
   2   2.0000     -19.179390      -521.8977 
   3   2.0000     -19.177633      -521.8499 
   4   2.0000     -19.170507      -521.6560 
   5   2.0000     -19.169652      -521.6328 
   6   2.0000     -19.168337      -521.5970 
   7   2.0000     -19.167284      -521.5683 
   8   2.0000     -19.165943      -521.5318 
   9   2.0000     -19.164650      -521.4966 
  10   2.0000     -19.163971      -521.4781 
  11   2.0000     -19.163621      -521.4686 
  12   2.0000     -19.159240      -521.3494 
  13   2.0000     -19.159122      -521.3462 
  14   2.0000     -19.157341      -521.2977 
  15   2.0000     -19.157318      -521.2971 
  16   2.0000     -19.155590      -521.2501 
  17   2.0000     -19.151268      -521.1325 
  18   2.0000     -19.148699      -521.0626 
  19   2.0000     -19.147464      -521.0290 
  20   2.0000     -19.146438      -521.0011 
  21   2.0000     -19.146105      -520.9920 
  22   2.0000     -19.146054      -520.9906 
  23   2.0000     -19.143568      -520.9230 
  24   2.0000     -19.143421      -520.9190 
  25   2.0000     -19.140848      -520.8490 
  26   2.0000     -19.140768      -520.8468 
  27   2.0000     -19.138567      -520.7869 
  28   2.0000     -19.134129      -520.6661 
  29   2.0000     -19.130783      -520.5751 
  30   2.0000     -19.123860      -520.3867 
  31   2.0000     -10.243490      -278.7395 
  32   2.0000     -10.233428      -278.4657 
  33   2.0000     -10.184291      -277.1287 
  34   2.0000     -10.178303      -276.9657 
  35   2.0000      -1.078554       -29.3489 
  36   2.0000      -1.071818       -29.1656 
  37   2.0000      -1.069402       -29.0999 
  38   2.0000      -1.064544       -28.9677 
  39   2.0000      -1.060778       -28.8652 
  40   2.0000      -1.058365       -28.7996 
  41   2.0000      -1.057994       -28.7895 
  42   2.0000      -1.052311       -28.6348 
  43   2.0000      -1.048305       -28.5258 
  44   2.0000      -1.047686       -28.5090 
  45   2.0000      -1.043070       -28.3834 
  46   2.0000      -1.041465       -28.3397 
  47   2.0000      -1.041097       -28.3297 
  48   2.0000      -1.039485       -28.2858 
  49   2.0000      -1.037868       -28.2418 
  50   2.0000      -1.036727       -28.2108 
  51   2.0000      -1.034453       -28.1489 
  52   2.0000      -1.033390       -28.1200 
  53   2.0000      -1.033036       -28.1103 
  54   2.0000      -1.032688       -28.1009 
  55   2.0000      -1.027565       -27.9615 
  56   2.0000      -1.026864       -27.9424 
  57   2.0000      -1.023303       -27.8455 
  58   2.0000      -1.021823       -27.8052 
  59   2.0000      -1.015244       -27.6262 
  60   2.0000      -1.012408       -27.5490 
  61   2.0000      -1.009319       -27.4650 
  62   2.0000      -1.009305       -27.4646 
  63   2.0000      -1.005020       -27.3480 
  64   2.0000      -1.002126       -27.2692 
  65   2.0000      -1.001443       -27.2506 
  66   2.0000      -0.813466       -22.1355 
  67   2.0000      -0.743763       -20.2388 
  68   2.0000      -0.654322       -17.8050 
  69   2.0000      -0.605039       -16.4640 
  70   2.0000      -0.588001       -16.0003 
  71   2.0000      -0.581004       -15.8099 
  72   2.0000      -0.579381       -15.7658 
  73   2.0000      -0.576117       -15.6769 
  74   2.0000      -0.572350       -15.5744 
  75   2.0000      -0.571715       -15.5572 
  76   2.0000      -0.569577       -15.4990 
  77   2.0000      -0.567529       -15.4433 
  78   2.0000      -0.564795       -15.3688 
  79   2.0000      -0.561989       -15.2925 
  80   2.0000      -0.559385       -15.2216 
  81   2.0000      -0.557899       -15.1812 
  82   2.0000      -0.557675       -15.1751 
  83   2.0000      -0.555229       -15.1085 
  84   2.0000      -0.549298       -14.9471 
  85   2.0000      -0.548163       -14.9163 
  86   2.0000      -0.545487       -14.8434 
  87   2.0000      -0.542918       -14.7736 
  88   2.0000      -0.539513       -14.6809 
  89   2.0000      -0.536917       -14.6103 
  90   2.0000      -0.535954       -14.5840 
  91   2.0000      -0.535116       -14.5612 
  92   2.0000      -0.533082       -14.5059 
  93   2.0000      -0.532533       -14.4910 
  94   2.0000      -0.531404       -14.4602 
  95   2.0000      -0.529636       -14.4121 
  96   2.0000      -0.528272       -14.3750 
  97   2.0000      -0.527448       -14.3526 
  98   2.0000      -0.527245       -14.3471 
  99   2.0000      -0.520328       -14.1588 
 100   2.0000      -0.519595       -14.1389 
 101   2.0000      -0.485557       -13.2127 
 102   2.0000      -0.479913       -13.0591 
 103   2.0000      -0.477400       -12.9907 
 104   2.0000      -0.474613       -12.9149 
 105   2.0000      -0.471164       -12.8210 
 106   2.0000      -0.464146       -12.6301 
 107   2.0000      -0.462309       -12.5801 
 108   2.0000      -0.453629       -12.3439 
 109   2.0000      -0.450143       -12.2490 
 110   2.0000      -0.446516       -12.1503 
 111   2.0000      -0.443731       -12.0745 
 112   2.0000      -0.442101       -12.0302 
 113   2.0000      -0.439487       -11.9590 
 114   2.0000      -0.437866       -11.9149 
 115   2.0000      -0.435568       -11.8524 
 116   2.0000      -0.432106       -11.7582 
 117   2.0000      -0.429845       -11.6967 
 118   2.0000      -0.428541       -11.6612 
 119   2.0000      -0.425593       -11.5810 
 120   2.0000      -0.424821       -11.5600 
 121   2.0000      -0.424228       -11.5438 
 122   2.0000      -0.420316       -11.4374 
 123   2.0000      -0.418420       -11.3858 
 124   2.0000      -0.418324       -11.3832 
 125   2.0000      -0.415904       -11.3173 
 126   2.0000      -0.414179       -11.2704 
 127   2.0000      -0.408095       -11.1048 
 128   2.0000      -0.406449       -11.0601 
 129   2.0000      -0.405963       -11.0468 
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 1466   0.0000       3.435272        93.4785 
 1467   0.0000       3.438111        93.5558 
 1468   0.0000       3.442152        93.6657 
 1469   0.0000       3.444692        93.7348 
 1470   0.0000       3.445059        93.7448 
 1471   0.0000       3.447785        93.8190 
 1472   0.0000       3.450280        93.8869 
 1473   0.0000       3.456029        94.0433 
 1474   0.0000       3.457042        94.0709 
 1475   0.0000       3.460018        94.1519 
 1476   0.0000       3.463393        94.2437 
 1477   0.0000       3.468162        94.3735 
 1478   0.0000       3.472402        94.4889 
 1479   0.0000       3.474532        94.5468 
 1480   0.0000       3.479920        94.6934 
 1481   0.0000       3.484775        94.8256 
 1482   0.0000       3.487284        94.8938 
 1483   0.0000       3.491805        95.0169 
 1484   0.0000       3.493430        95.0611 
 1485   0.0000       3.499995        95.2397 
 1486   0.0000       3.501738        95.2871 
 1487   0.0000       3.502754        95.3148 
 1488   0.0000       3.505427        95.3875 
 1489   0.0000       3.508300        95.4657 
 1490   0.0000       3.511775        95.5603 
 1491   0.0000       3.514803        95.6426 
 1492   0.0000       3.518798        95.7514 
 1493   0.0000       3.521339        95.8205 
 1494   0.0000       3.524594        95.9091 
 1495   0.0000       3.526328        95.9563 
 1496   0.0000       3.531774        96.1044 
 1497   0.0000       3.533298        96.1459 
 1498   0.0000       3.537015        96.2471 
 1499   0.0000       3.539240        96.3076 
 1500   0.0000       3.543463        96.4225 
 1501   0.0000       3.545684        96.4830 
 1502   0.0000       3.549134        96.5768 
 1503   0.0000       3.553703        96.7012 
 1504   0.0000       3.556829        96.7862 
 1505   0.0000       3.558308        96.8265 
 1506   0.0000       3.560504        96.8862 
 1507   0.0000       3.564501        96.9950 
 1508   0.0000       3.566381        97.0462 
 1509   0.0000       3.567352        97.0726 
 1510   0.0000       3.570612        97.1613 
 1511   0.0000       3.573206        97.2319 
 1512   0.0000       3.575474        97.2936 
 1513   0.0000       3.577694        97.3540 
 1514   0.0000       3.580015        97.4172 
 1515   0.0000       3.584697        97.5446 
 1516   0.0000       3.590282        97.6965 
 1517   0.0000       3.591253        97.7230 
 1518   0.0000       3.594659        97.8157 
 1519   0.0000       3.598090        97.9090 
 1520   0.0000       3.602751        98.0358 
 1521   0.0000       3.604572        98.0854 
 1522   0.0000       3.607082        98.1537 
 1523   0.0000       3.609889        98.2301 
 1524   0.0000       3.612833        98.3102 
 1525   0.0000       3.614038        98.3430 
 1526   0.0000       3.616360        98.4062 
 1527   0.0000       3.616901        98.4209 
 1528   0.0000       3.618731        98.4707 
 1529   0.0000       3.622155        98.5638 
 1530   0.0000       3.624651        98.6318 
 1531   0.0000       3.626027        98.6692 
 1532   0.0000       3.628502        98.7365 
 1533   0.0000       3.631729        98.8244 
 1534   0.0000       3.633655        98.8768 
 1535   0.0000       3.639710        99.0416 
 1536   0.0000       3.643121        99.1344 
 1537   0.0000       3.647168        99.2445 
 1538   0.0000       3.649575        99.3100 
 1539   0.0000       3.651799        99.3705 
 1540   0.0000       3.652929        99.4013 
 1541   0.0000       3.656557        99.5000 
 1542   0.0000       3.659798        99.5882 
 1543   0.0000       3.661883        99.6449 
 1544   0.0000       3.663989        99.7022 
 1545   0.0000       3.667434        99.7960 
 1546   0.0000       3.670101        99.8685 
 1547   0.0000       3.671011        99.8933 
 1548   0.0000       3.672743        99.9404 
 1549   0.0000       3.674081        99.9768 
 1550   0.0000       3.677714       100.0757 
 1551   0.0000       3.680611       100.1545 
 1552   0.0000       3.683941       100.2451 
 1553   0.0000       3.686602       100.3175 
 1554   0.0000       3.690986       100.4368 
 1555   0.0000       3.693171       100.4963 
 1556   0.0000       3.697383       100.6109 
 1557   0.0000       3.701736       100.7294 
 1558   0.0000       3.702873       100.7603 
 1559   0.0000       3.705901       100.8427 
 1560   0.0000       3.708776       100.9209 
 1561   0.0000       3.713713       101.0553 
 1562   0.0000       3.715641       101.1077 
 1563   0.0000       3.717274       101.1522 
 1564   0.0000       3.719639       101.2165 
 1565   0.0000       3.725246       101.3691 
 1566   0.0000       3.727963       101.4430 
 1567   0.0000       3.729853       101.4945 
 1568   0.0000       3.733232       101.5864 
 1569   0.0000       3.736625       101.6787 
 1570   0.0000       3.738589       101.7322 
 1571   0.0000       3.744141       101.8833 
 1572   0.0000       3.744750       101.8998 
 1573   0.0000       3.749589       102.0315 
 1574   0.0000       3.755805       102.2007 
 1575   0.0000       3.757357       102.2429 
 1576   0.0000       3.758943       102.2860 
 1577   0.0000       3.761773       102.3630 
 1578   0.0000       3.764487       102.4369 
 1579   0.0000       3.766651       102.4958 
 1580   0.0000       3.769963       102.5859 
 1581   0.0000       3.774153       102.6999 
 1582   0.0000       3.775266       102.7302 
 1583   0.0000       3.778887       102.8288 
 1584   0.0000       3.780658       102.8769 
 1585   0.0000       3.783153       102.9448 
 1586   0.0000       3.784918       102.9929 
 1587   0.0000       3.787877       103.0734 
 1588   0.0000       3.791046       103.1596 
 1589   0.0000       3.794121       103.2433 
 1590   0.0000       3.796788       103.3159 
 1591   0.0000       3.798439       103.3608 
 1592   0.0000       3.802633       103.4749 
 1593   0.0000       3.804471       103.5249 
 1594   0.0000       3.809199       103.6536 
 1595   0.0000       3.811028       103.7033 
 1596   0.0000       3.812413       103.7410 
 1597   0.0000       3.815510       103.8253 
 1598   0.0000       3.816356       103.8483 
 1599   0.0000       3.819338       103.9295 
 1600   0.0000       3.823061       104.0308 
 1601   0.0000       3.826822       104.1331 
 1602   0.0000       3.828541       104.1799 
 1603   0.0000       3.829572       104.2080 
 1604   0.0000       3.833295       104.3093 
 1605   0.0000       3.839239       104.4710 
 1606   0.0000       3.841677       104.5374 
 1607   0.0000       3.845627       104.6448 
 1608   0.0000       3.847622       104.6991 
 1609   0.0000       3.850895       104.7882 
 1610   0.0000       3.854511       104.8866 
 1611   0.0000       3.855633       104.9171 
 1612   0.0000       3.857552       104.9693 
 1613   0.0000       3.859269       105.0160 
 1614   0.0000       3.861141       105.0670 
 1615   0.0000       3.863597       105.1338 
 1616   0.0000       3.866263       105.2064 
 1617   0.0000       3.869402       105.2918 
 1618   0.0000       3.872572       105.3781 
 1619   0.0000       3.874587       105.4329 
 1620   0.0000       3.875828       105.4666 
 1621   0.0000       3.877842       105.5214 
 1622   0.0000       3.880014       105.5805 
 1623   0.0000       3.881087       105.6097 
 1624   0.0000       3.884616       105.7058 
 1625   0.0000       3.888654       105.8157 
 1626   0.0000       3.888972       105.8243 
 1627   0.0000       3.890486       105.8655 
 1628   0.0000       3.893969       105.9603 
 1629   0.0000       3.894285       105.9689 
 1630   0.0000       3.896198       106.0209 
 1631   0.0000       3.898176       106.0748 
 1632   0.0000       3.899876       106.1210 
 1633   0.0000       3.902154       106.1830 
 1634   0.0000       3.908127       106.3455 
 1635   0.0000       3.908706       106.3613 
 1636   0.0000       3.909997       106.3964 
 1637   0.0000       3.913395       106.4889 
 1638   0.0000       3.914871       106.5291 
 1639   0.0000       3.916450       106.5720 
 1640   0.0000       3.918274       106.6217 
 1641   0.0000       3.920010       106.6689 
 1642   0.0000       3.922855       106.7463 
 1643   0.0000       3.923564       106.7656 
 1644   0.0000       3.925270       106.8120 
 1645   0.0000       3.928272       106.8937 
 1646   0.0000       3.929782       106.9348 
 1647   0.0000       3.933657       107.0402 
 1648   0.0000       3.935478       107.0898 
 1649   0.0000       3.936720       107.1236 
 1650   0.0000       3.938823       107.1808 
 1651   0.0000       3.944866       107.3453 
 1652   0.0000       3.948934       107.4560 
 1653   0.0000       3.949552       107.4728 
 1654   0.0000       3.950049       107.4863 
 1655   0.0000       3.953579       107.5824 
 1656   0.0000       3.956845       107.6712 
 1657   0.0000       3.960705       107.7763 
 1658   0.0000       3.962125       107.8149 
 1659   0.0000       3.964510       107.8798 
 1660   0.0000       3.965099       107.8958 
 1661   0.0000       3.966966       107.9466 
 1662   0.0000       3.970201       108.0347 
 1663   0.0000       3.973381       108.1212 
 1664   0.0000       3.975775       108.1863 
 1665   0.0000       3.978656       108.2647 
 1666   0.0000       3.980434       108.3131 
 1667   0.0000       3.982800       108.3775 
 1668   0.0000       3.985324       108.4462 
 1669   0.0000       3.987188       108.4969 
 1670   0.0000       3.989270       108.5535 
 1671   0.0000       3.990334       108.5825 
 1672   0.0000       3.993809       108.6771 
 1673   0.0000       3.995640       108.7269 
 1674   0.0000       3.997013       108.7642 
 1675   0.0000       4.000759       108.8662 
 1676   0.0000       4.001895       108.8971 
 1677   0.0000       4.006234       109.0152 
 1678   0.0000       4.007691       109.0548 
 1679   0.0000       4.008612       109.0799 
 1680   0.0000       4.010936       109.1431 
 1681   0.0000       4.011732       109.1648 
 1682   0.0000       4.014986       109.2533 
 1683   0.0000       4.016011       109.2812 
 1684   0.0000       4.019462       109.3751 
 1685   0.0000       4.022506       109.4580 
 1686   0.0000       4.022732       109.4641 
 1687   0.0000       4.026383       109.5635 
 1688   0.0000       4.028101       109.6102 
 1689   0.0000       4.029672       109.6529 
 1690   0.0000       4.032009       109.7165 
 1691   0.0000       4.034408       109.7818 
 1692   0.0000       4.034867       109.7943 
 1693   0.0000       4.037182       109.8573 
 1694   0.0000       4.037680       109.8709 
 1695   0.0000       4.039350       109.9163 
 1696   0.0000       4.042152       109.9926 
 1697   0.0000       4.044267       110.0501 
 1698   0.0000       4.045864       110.0936 
 1699   0.0000       4.049004       110.1790 
 1700   0.0000       4.049671       110.1972 
 1701   0.0000       4.051971       110.2597 
 1702   0.0000       4.052431       110.2723 
 1703   0.0000       4.058134       110.4274 
 1704   0.0000       4.060313       110.4867 
 1705   0.0000       4.062567       110.5481 
 1706   0.0000       4.063363       110.5697 
 1707   0.0000       4.064267       110.5943 
 1708   0.0000       4.067483       110.6818 
 1709   0.0000       4.069003       110.7232 
 1710   0.0000       4.070270       110.7577 
 1711   0.0000       4.071345       110.7869 
 1712   0.0000       4.071681       110.7961 
 1713   0.0000       4.077237       110.9473 
 1714   0.0000       4.080096       111.0251 
 1715   0.0000       4.082731       111.0967 
 1716   0.0000       4.083950       111.1299 
 1717   0.0000       4.086305       111.1940 
 1718   0.0000       4.090124       111.2979 
 1719   0.0000       4.091007       111.3220 
 1720   0.0000       4.093877       111.4001 
 1721   0.0000       4.094854       111.4267 
 1722   0.0000       4.096978       111.4844 
 1723   0.0000       4.098878       111.5361 
 1724   0.0000       4.103054       111.6498 
 1725   0.0000       4.104778       111.6967 
 1726   0.0000       4.107908       111.7818 
 1727   0.0000       4.111615       111.8827 
 1728   0.0000       4.114980       111.9743 
 1729   0.0000       4.116320       112.0108 
 1730   0.0000       4.119031       112.0845 
 1731   0.0000       4.121496       112.1516 
 1732   0.0000       4.124215       112.2256 
 1733   0.0000       4.126044       112.2754 
 1734   0.0000       4.126829       112.2967 
 1735   0.0000       4.130096       112.3856 
 1736   0.0000       4.131066       112.4120 
 1737   0.0000       4.133078       112.4668 
 1738   0.0000       4.137688       112.5922 
 1739   0.0000       4.140275       112.6626 
 1740   0.0000       4.141750       112.7027 
 1741   0.0000       4.143956       112.7628 
 1742   0.0000       4.149257       112.9070 
 1743   0.0000       4.151303       112.9627 
 1744   0.0000       4.154157       113.0404 
 1745   0.0000       4.159370       113.1822 
 1746   0.0000       4.160842       113.2223 
 1747   0.0000       4.162135       113.2575 
 1748   0.0000       4.164884       113.3323 
 1749   0.0000       4.168278       113.4246 
 1750   0.0000       4.171793       113.5202 
 1751   0.0000       4.174423       113.5918 
 1752   0.0000       4.176656       113.6526 
 1753   0.0000       4.179594       113.7325 
 1754   0.0000       4.180516       113.7576 
 1755   0.0000       4.185010       113.8799 
 1756   0.0000       4.187245       113.9407 
 1757   0.0000       4.189259       113.9955 
 1758   0.0000       4.192010       114.0704 
 1759   0.0000       4.194628       114.1416 
 1760   0.0000       4.196313       114.1875 
 1761   0.0000       4.198358       114.2431 
 1762   0.0000       4.206273       114.4585 
 1763   0.0000       4.210740       114.5801 
 1764   0.0000       4.212790       114.6358 
 1765   0.0000       4.215421       114.7074 
 1766   0.0000       4.220127       114.8355 
 1767   0.0000       4.222571       114.9020 
 1768   0.0000       4.226783       115.0166 
 1769   0.0000       4.230916       115.1291 
 1770   0.0000       4.231490       115.1447 
 1771   0.0000       4.232720       115.1782 
 1772   0.0000       4.237232       115.3009 
 1773   0.0000       4.238572       115.3374 
 1774   0.0000       4.243017       115.4584 
 1775   0.0000       4.245312       115.5208 
 1776   0.0000       4.250296       115.6564 
 1777   0.0000       4.251632       115.6928 
 1778   0.0000       4.255134       115.7881 
 1779   0.0000       4.257447       115.8510 
 1780   0.0000       4.265626       116.0736 
 1781   0.0000       4.270091       116.1951 
 1782   0.0000       4.273573       116.2898 
 1783   0.0000       4.274706       116.3207 
 1784   0.0000       4.278266       116.4175 
 1785   0.0000       4.281338       116.5011 
 1786   0.0000       4.284436       116.5854 
 1787   0.0000       4.288847       116.7055 
 1788   0.0000       4.291504       116.7778 
 1789   0.0000       4.294783       116.8670 
 1790   0.0000       4.297924       116.9525 
 1791   0.0000       4.300135       117.0126 
 1792   0.0000       4.306479       117.1852 
 1793   0.0000       4.307583       117.2153 
 1794   0.0000       4.310523       117.2953 
 1795   0.0000       4.311557       117.3234 
 1796   0.0000       4.316825       117.4668 
 1797   0.0000       4.319598       117.5422 
 1798   0.0000       4.319877       117.5498 
 1799   0.0000       4.328900       117.7954 
 1800   0.0000       4.330469       117.8380 
 1801   0.0000       4.333803       117.9288 
 1802   0.0000       4.337239       118.0223 
 1803   0.0000       4.341809       118.1466 
 1804   0.0000       4.345318       118.2421 
 1805   0.0000       4.349024       118.3430 
 1806   0.0000       4.351748       118.4171 
 1807   0.0000       4.354389       118.4890 
 1808   0.0000       4.361331       118.6779 
 1809   0.0000       4.367581       118.8479 
 1810   0.0000       4.372715       118.9876 
 1811   0.0000       4.376810       119.0991 
 1812   0.0000       4.382818       119.2625 
 1813   0.0000       4.386791       119.3707 
 1814   0.0000       4.388072       119.4055 
 1815   0.0000       4.393434       119.5514 
 1816   0.0000       4.400316       119.7387 
 1817   0.0000       4.403784       119.8331 
 1818   0.0000       4.405839       119.8890 
 1819   0.0000       4.411872       120.0532 
 1820   0.0000       4.418262       120.2270 
 1821   0.0000       4.426180       120.4425 
 1822   0.0000       4.427851       120.4880 
 1823   0.0000       4.435045       120.6837 
 1824   0.0000       4.438740       120.7843 
 1825   0.0000       4.443683       120.9188 
 1826   0.0000       4.446732       121.0017 
 1827   0.0000       4.449423       121.0750 
 1828   0.0000       4.452995       121.1722 
 1829   0.0000       4.458925       121.3335 
 1830   0.0000       4.471842       121.6850 
 1831   0.0000       4.475464       121.7836 
 1832   0.0000       4.480029       121.9078 
 1833   0.0000       4.486366       122.0802 
 1834   0.0000       4.494354       122.2976 
 1835   0.0000       4.495334       122.3242 
 1836   0.0000       4.501596       122.4947 
 1837   0.0000       4.503755       122.5534 
 1838   0.0000       4.512523       122.7920 
 1839   0.0000       4.515606       122.8759 
 1840   0.0000       4.524446       123.1164 
 1841   0.0000       4.526593       123.1749 
 1842   0.0000       4.531593       123.3109 
 1843   0.0000       4.541335       123.5760 
 1844   0.0000       4.547449       123.7424 
 1845   0.0000       4.551196       123.8443 
 1846   0.0000       4.558488       124.0428 
 1847   0.0000       4.561083       124.1134 
 1848   0.0000       4.564767       124.2136 
 1849   0.0000       4.569332       124.3378 
 1850   0.0000       4.572753       124.4309 
 1851   0.0000       4.575152       124.4962 
 1852   0.0000       4.583123       124.7131 
 1853   0.0000       4.584333       124.7460 
 1854   0.0000       4.592649       124.9723 
 1855   0.0000       4.599185       125.1502 
 1856   0.0000       4.608237       125.3965 
 1857   0.0000       4.612357       125.5086 
 1858   0.0000       4.614005       125.5535 
 1859   0.0000       4.617207       125.6406 
 1860   0.0000       4.626086       125.8822 
 1861   0.0000       4.628694       125.9532 
 1862   0.0000       4.631187       126.0210 
 1863   0.0000       4.635724       126.1445 
 1864   0.0000       4.638636       126.2237 
 1865   0.0000       4.642380       126.3256 
 1866   0.0000       4.648393       126.4892 
 1867   0.0000       4.650578       126.5486 
 1868   0.0000       4.653959       126.6407 
 1869   0.0000       4.656479       126.7092 
 1870   0.0000       4.661100       126.8350 
 1871   0.0000       4.665497       126.9546 
 1872   0.0000       4.670918       127.1021 
 1873   0.0000       4.673559       127.1740 
 1874   0.0000       4.678754       127.3154 
 1875   0.0000       4.681713       127.3959 
 1876   0.0000       4.683624       127.4479 
 1877   0.0000       4.687437       127.5516 
 1878   0.0000       4.691250       127.6554 
 1879   0.0000       4.692885       127.6999 
 1880   0.0000       4.695439       127.7694 
 1881   0.0000       4.697368       127.8219 
 1882   0.0000       4.699782       127.8876 
 1883   0.0000       4.702362       127.9578 
 1884   0.0000       4.705968       128.0559 
 1885   0.0000       4.708416       128.1225 
 1886   0.0000       4.709577       128.1541 
 1887   0.0000       4.712581       128.2358 
 1888   0.0000       4.715046       128.3029 
 1889   0.0000       4.719321       128.4193 
 1890   0.0000       4.721287       128.4727 
 1891   0.0000       4.723884       128.5434 
 1892   0.0000       4.725064       128.5755 
 1893   0.0000       4.728333       128.6645 
 1894   0.0000       4.730213       128.7156 
 1895   0.0000       4.733290       128.7994 
 1896   0.0000       4.734531       128.8331 
 1897   0.0000       4.737478       128.9133 
 1898   0.0000       4.739819       128.9770 
 1899   0.0000       4.742058       129.0380 
 1900   0.0000       4.743349       129.0731 
 1901   0.0000       4.747206       129.1781 
 1902   0.0000       4.748500       129.2133 
 1903   0.0000       4.751613       129.2980 
 1904   0.0000       4.754244       129.3696 
 1905   0.0000       4.756519       129.4315 
 1906   0.0000       4.759628       129.5161 
 1907   0.0000       4.763885       129.6319 
 1908   0.0000       4.766351       129.6990 
 1909   0.0000       4.766983       129.7162 
 1910   0.0000       4.767963       129.7429 
 1911   0.0000       4.768541       129.7586 
 1912   0.0000       4.773717       129.8994 
 1913   0.0000       4.776297       129.9696 
 1914   0.0000       4.777828       130.0113 
 1915   0.0000       4.779668       130.0614 
 1916   0.0000       4.780505       130.0842 
 1917   0.0000       4.785258       130.2135 
 1918   0.0000       4.786961       130.2598 
 1919   0.0000       4.790774       130.3636 
 1920   0.0000       4.792853       130.4202 
 1921   0.0000       4.794695       130.4703 
 1922   0.0000       4.797923       130.5581 
 1923   0.0000       4.801361       130.6517 
 1924   0.0000       4.804292       130.7314 
 1925   0.0000       4.809683       130.8781 
 1926   0.0000       4.811528       130.9283 
 1927   0.0000       4.817923       131.1023 
 1928   0.0000       4.820484       131.1720 
 1929   0.0000       4.821830       131.2087 
 1930   0.0000       4.825322       131.3037 
 1931   0.0000       4.826416       131.3335 
 1932   0.0000       4.830671       131.4492 
 1933   0.0000       4.833705       131.5318 
 1934   0.0000       4.837697       131.6404 
 1935   0.0000       4.843078       131.7868 
 1936   0.0000       4.844620       131.8288 
 1937   0.0000       4.849074       131.9500 
 1938   0.0000       4.853089       132.0593 
 1939   0.0000       4.854863       132.1075 
 1940   0.0000       4.860899       132.2718 
 1941   0.0000       4.863210       132.3347 
 1942   0.0000       4.866657       132.4285 
 1943   0.0000       4.868746       132.4853 
 1944   0.0000       4.873170       132.6057 
 1945   0.0000       4.874287       132.6361 
 1946   0.0000       4.877098       132.7126 
 1947   0.0000       4.881791       132.8403 
 1948   0.0000       4.884050       132.9018 
 1949   0.0000       4.886595       132.9710 
 1950   0.0000       4.892128       133.1216 
 1951   0.0000       4.898088       133.2837 
 1952   0.0000       4.898570       133.2969 
 1953   0.0000       4.903986       133.4443 
 1954   0.0000       4.907563       133.5416 
 1955   0.0000       4.913695       133.7084 
 1956   0.0000       4.917968       133.8247 
 1957   0.0000       4.919625       133.8698 
 1958   0.0000       4.922929       133.9597 
 1959   0.0000       4.924153       133.9930 
 1960   0.0000       4.926960       134.0694 
 1961   0.0000       4.931823       134.2017 
 1962   0.0000       4.934065       134.2627 
 1963   0.0000       4.941374       134.4616 
 1964   0.0000       4.945001       134.5603 
 1965   0.0000       4.949060       134.6708 
 1966   0.0000       4.953316       134.7866 
 1967   0.0000       4.958914       134.9389 
 1968   0.0000       4.963515       135.0641 
 1969   0.0000       4.967867       135.1825 
 1970   0.0000       4.968701       135.2052 
 1971   0.0000       4.970922       135.2657 
 1972   0.0000       4.973996       135.3493 
 1973   0.0000       4.978039       135.4593 
 1974   0.0000       4.980116       135.5158 
 1975   0.0000       4.982659       135.5850 
 1976   0.0000       4.987115       135.7063 
 1977   0.0000       4.990734       135.8048 
 1978   0.0000       4.992854       135.8625 
 1979   0.0000       4.996215       135.9539 
 1980   0.0000       4.998035       136.0034 
 1981   0.0000       5.003156       136.1428 
 1982   0.0000       5.012043       136.3846 
 1983   0.0000       5.016454       136.5047 
 1984   0.0000       5.023848       136.7059 
 1985   0.0000       5.031324       136.9093 
 1986   0.0000       5.033442       136.9669 
 1987   0.0000       5.039791       137.1397 
 1988   0.0000       5.045322       137.2902 
 1989   0.0000       5.050870       137.4412 
 1990   0.0000       5.053635       137.5164 
 1991   0.0000       5.056547       137.5956 
 1992   0.0000       5.057536       137.6226 
 1993   0.0000       5.065880       137.8496 
 1994   0.0000       5.067540       137.8948 
 1995   0.0000       5.073340       138.0526 
 1996   0.0000       5.076137       138.1287 
 1997   0.0000       5.078996       138.2065 
 1998   0.0000       5.082144       138.2922 
 1999   0.0000       5.084448       138.3549 
 2000   0.0000       5.087905       138.4489 
 2001   0.0000       5.094562       138.6301 
 2002   0.0000       5.096107       138.6721 
 2003   0.0000       5.101966       138.8315 
 2004   0.0000       5.103005       138.8598 
 2005   0.0000       5.104516       138.9009 
 2006   0.0000       5.111017       139.0779 
 2007   0.0000       5.114543       139.1738 
 2008   0.0000       5.118786       139.2892 
 2009   0.0000       5.124749       139.4515 
 2010   0.0000       5.124910       139.4559 
 2011   0.0000       5.131697       139.6406 
 2012   0.0000       5.134600       139.7196 
 2013   0.0000       5.146440       140.0418 
 2014   0.0000       5.151359       140.1756 
 2015   0.0000       5.152627       140.2101 
 2016   0.0000       5.158539       140.3710 
 2017   0.0000       5.161933       140.4633 
 2018   0.0000       5.173033       140.7654 
 2019   0.0000       5.176044       140.8473 
 2020   0.0000       5.179310       140.9362 
 2021   0.0000       5.185444       141.1031 
 2022   0.0000       5.187800       141.1672 
 2023   0.0000       5.189268       141.2072 
 2024   0.0000       5.197357       141.4273 
 2025   0.0000       5.199451       141.4843 
 2026   0.0000       5.208871       141.7406 
 2027   0.0000       5.215637       141.9247 
 2028   0.0000       5.223358       142.1348 
 2029   0.0000       5.225237       142.1859 
 2030   0.0000       5.236919       142.5038 
 2031   0.0000       5.242305       142.6504 
 2032   0.0000       5.247655       142.7959 
 2033   0.0000       5.256907       143.0477 
 2034   0.0000       5.265454       143.2803 
 2035   0.0000       5.270921       143.4291 
 2036   0.0000       5.275334       143.5491 
 2037   0.0000       5.279713       143.6683 
 2038   0.0000       5.284305       143.7932 
 2039   0.0000       5.289731       143.9409 
 2040   0.0000       5.295522       144.0985 
 2041   0.0000       5.303158       144.3063 
 2042   0.0000       5.307303       144.4191 
 2043   0.0000       5.311071       144.5216 
 2044   0.0000       5.314891       144.6255 
 2045   0.0000       5.321938       144.8173 
 2046   0.0000       5.328070       144.9842 
 2047   0.0000       5.328247       144.9890 
 2048   0.0000       5.340101       145.3115 
 2049   0.0000       5.342852       145.3864 
 2050   0.0000       5.348333       145.5355 
 2051   0.0000       5.357438       145.7833 
 2052   0.0000       5.366188       146.0214 
 2053   0.0000       5.376035       146.2893 
 2054   0.0000       5.383496       146.4924 
 2055   0.0000       5.391406       146.7076 
 2056   0.0000       5.396368       146.8427 
 2057   0.0000       5.404500       147.0639 
 2058   0.0000       5.414232       147.3287 
 2059   0.0000       5.417322       147.4128 
 2060   0.0000       5.425754       147.6423 
 2061   0.0000       5.429594       147.7468 
 2062   0.0000       5.430696       147.7768 
 2063   0.0000       5.443745       148.1318 
 2064   0.0000       5.445862       148.1894 
 2065   0.0000       5.460298       148.5823 
 2066   0.0000       5.467959       148.7907 
 2067   0.0000       5.499423       149.6469 
 2068   0.0000       5.504895       149.7958 
 2069   0.0000       5.518083       150.1547 
 2070   0.0000       5.550948       151.0490 
 2071   0.0000       5.560359       151.3051 
 2072   0.0000       5.587759       152.0507 
 2073   0.0000       5.589700       152.1035 
 2074   0.0000       5.602764       152.4590 
 2075   0.0000       5.604834       152.5153 
 2076   0.0000       5.641997       153.5265 
 2077   0.0000       5.649808       153.7391 
 2078   0.0000       5.655047       153.8816 
 2079   0.0000       5.664258       154.1323 
 2080   0.0000       5.668517       154.2482 
 2081   0.0000       5.678688       154.5250 
 2082   0.0000       5.687203       154.7567 
 2083   0.0000       5.691555       154.8751 
 2084   0.0000       5.695074       154.9709 
 2085   0.0000       5.703278       155.1941 
 2086   0.0000       5.708900       155.3471 
 2087   0.0000       5.714412       155.4971 
 2088   0.0000       5.729408       155.9051 
 2089   0.0000       5.733213       156.0086 
 2090   0.0000       5.741861       156.2440 
 2091   0.0000       5.745629       156.3465 
 2092   0.0000       5.755472       156.6143 
 2093   0.0000       5.767664       156.9461 
 2094   0.0000       5.779403       157.2656 
 2095   0.0000       5.790475       157.5668 
 2096   0.0000       5.796024       157.7178 
 2097   0.0000       5.810841       158.1210 
 2098   0.0000       5.813526       158.1941 
 2099   0.0000       5.823581       158.4677 
 2100   0.0000       5.829470       158.6280 
 2101   0.0000       5.851734       159.2338 
 2102   0.0000       5.856381       159.3602 
 2103   0.0000       5.863240       159.5469 
 2104   0.0000       5.880845       160.0259 
 2105   0.0000       5.889841       160.2707 
 2106   0.0000       5.890580       160.2908 
 2107   0.0000       5.913146       160.9049 
 2108   0.0000       5.918087       161.0393 
 2109   0.0000       5.920463       161.1040 
 2110   0.0000       5.928996       161.3362 
 2111   0.0000       5.939721       161.6280 
 2112   0.0000       5.946901       161.8234 
 2113   0.0000       5.956957       162.0970 
 2114   0.0000       5.967565       162.3857 
 2115   0.0000       5.972499       162.5200 
 2116   0.0000       5.974743       162.5810 
 2117   0.0000       5.978030       162.6705 
 2118   0.0000       5.980372       162.7342 
 2119   0.0000       5.984131       162.8365 
 2120   0.0000       5.989123       162.9723 
 2121   0.0000       5.997328       163.1956 
 2122   0.0000       5.999344       163.2505 
 2123   0.0000       6.002090       163.3252 
 2124   0.0000       6.005408       163.4154 
 2125   0.0000       6.006331       163.4406 
 2126   0.0000       6.009306       163.5215 
 2127   0.0000       6.013135       163.6257 
 2128   0.0000       6.015703       163.6956 
 2129   0.0000       6.017049       163.7322 
 2130   0.0000       6.021167       163.8443 
 2131   0.0000       6.024380       163.9317 
 2132   0.0000       6.030271       164.0920 
 2133   0.0000       6.035939       164.2463 
 2134   0.0000       6.039447       164.3417 
 2135   0.0000       6.040254       164.3637 
 2136   0.0000       6.043500       164.4520 
 2137   0.0000       6.045843       164.5158 
 2138   0.0000       6.050956       164.6549 
 2139   0.0000       6.052446       164.6954 
 2140   0.0000       6.053219       164.7165 
 2141   0.0000       6.055264       164.7721 
 2142   0.0000       6.060055       164.9025 
 2143   0.0000       6.063860       165.0060 
 2144   0.0000       6.066951       165.0901 
 2145   0.0000       6.074748       165.3023 
 2146   0.0000       6.078910       165.4155 
 2147   0.0000       6.081736       165.4925 
 2148   0.0000       6.084209       165.5597 
 2149   0.0000       6.086747       165.6288 
 2150   0.0000       6.093178       165.8038 
 2151   0.0000       6.094871       165.8499 
 2152   0.0000       6.096262       165.8877 
 2153   0.0000       6.103235       166.0775 
 2154   0.0000       6.112440       166.3279 
 2155   0.0000       6.118349       166.4887 
 2156   0.0000       6.121187       166.5660 
 2157   0.0000       6.125589       166.6858 
 2158   0.0000       6.134726       166.9344 
 2159   0.0000       6.136915       166.9939 
 2160   0.0000       6.148684       167.3142 
 2161   0.0000       6.152645       167.4220 
 2162   0.0000       6.158091       167.5702 
 2163   0.0000       6.162883       167.7006 
 2164   0.0000       6.165842       167.7811 
 2165   0.0000       6.174809       168.0251 
 2166   0.0000       6.189240       168.4178 
 2167   0.0000       6.191623       168.4826 
 2168   0.0000       6.199956       168.7094 
 2169   0.0000       6.207927       168.9263 
 2170   0.0000       6.214589       169.1076 
 2171   0.0000       6.218429       169.2121 
 2172   0.0000       6.230032       169.5278 
 2173   0.0000       6.240908       169.8237 
 2174   0.0000       6.248897       170.0411 
 2175   0.0000       6.261085       170.3728 
 2176   0.0000       6.272299       170.6779 
 2177   0.0000       6.275118       170.7547 
 2178   0.0000       6.278776       170.8542 
 2179   0.0000       6.279492       170.8737 
 2180   0.0000       6.286893       171.0750 
 2181   0.0000       6.291385       171.1973 
 2182   0.0000       6.294715       171.2879 
 2183   0.0000       6.303685       171.5320 
 2184   0.0000       6.309458       171.6891 
 2185   0.0000       6.317811       171.9164 
 2186   0.0000       6.322254       172.0373 
 2187   0.0000       6.327985       172.1932 
 2188   0.0000       6.329275       172.2283 
 2189   0.0000       6.335570       172.3996 
 2190   0.0000       6.345664       172.6743 
 2191   0.0000       6.355462       172.9409 
 2192   0.0000       6.362540       173.1335 
 2193   0.0000       6.375871       173.4963 
 2194   0.0000       6.387230       173.8054 
 2195   0.0000       6.390772       173.9018 
 2196   0.0000       6.396132       174.0476 
 2197   0.0000       6.397802       174.0930 
 2198   0.0000       6.411836       174.4749 
 2199   0.0000       6.414840       174.5567 
 2200   0.0000       6.427086       174.8899 
 2201   0.0000       6.446812       175.4267 
 2202   0.0000       6.450139       175.5172 
 2203   0.0000       6.454684       175.6409 
 2204   0.0000       6.463966       175.8935 
 2205   0.0000       6.467818       175.9983 
 2206   0.0000       6.470453       176.0700 
 2207   0.0000       6.485573       176.4814 
 2208   0.0000       6.488367       176.5574 
 2209   0.0000       6.491155       176.6333 
 2210   0.0000       6.494156       176.7150 
 2211   0.0000       6.497641       176.8098 
 2212   0.0000       6.503271       176.9630 
 2213   0.0000       6.506790       177.0587 
 2214   0.0000       6.508180       177.0966 
 2215   0.0000       6.513372       177.2379 
 2216   0.0000       6.514177       177.2598 
 2217   0.0000       6.515403       177.2931 
 2218   0.0000       6.516839       177.3322 
 2219   0.0000       6.519437       177.4029 
 2220   0.0000       6.523637       177.5172 
 2221   0.0000       6.530767       177.7112 
 2222   0.0000       6.533335       177.7811 
 2223   0.0000       6.533622       177.7889 
 2224   0.0000       6.534710       177.8185 
 2225   0.0000       6.540266       177.9697 
 2226   0.0000       6.540761       177.9832 
 2227   0.0000       6.544494       178.0847 
 2228   0.0000       6.549188       178.2125 
 2229   0.0000       6.550795       178.2562 
 2230   0.0000       6.552964       178.3152 
 2231   0.0000       6.559139       178.4833 
 2232   0.0000       6.562347       178.5705 
 2233   0.0000       6.564323       178.6243 
 2234   0.0000       6.565717       178.6622 
 2235   0.0000       6.566594       178.6861 
 2236   0.0000       6.568827       178.7469 
 2237   0.0000       6.576459       178.9545 
 2238   0.0000       6.579117       179.0269 
 2239   0.0000       6.581989       179.1050 
 2240   0.0000       6.584801       179.1816 
 2241   0.0000       6.586408       179.2253 
 2242   0.0000       6.587679       179.2599 
 2243   0.0000       6.590705       179.3422 
 2244   0.0000       6.592768       179.3983 
 2245   0.0000       6.595567       179.4745 
 2246   0.0000       6.598399       179.5516 
 2247   0.0000       6.600848       179.6182 
 2248   0.0000       6.602379       179.6599 
 2249   0.0000       6.607158       179.7899 
 2250   0.0000       6.609689       179.8588 
 2251   0.0000       6.614733       179.9960 
 2252   0.0000       6.616698       180.0495 
 2253   0.0000       6.617312       180.0662 
 2254   0.0000       6.618234       180.0913 
 2255   0.0000       6.621070       180.1685 
 2256   0.0000       6.621639       180.1839 
 2257   0.0000       6.626464       180.3153 
 2258   0.0000       6.627719       180.3494 
 2259   0.0000       6.628473       180.3699 
 2260   0.0000       6.630086       180.4138 
 2261   0.0000       6.632983       180.4927 
 2262   0.0000       6.633592       180.5092 
 2263   0.0000       6.636139       180.5785 
 2264   0.0000       6.636707       180.5940 
 2265   0.0000       6.638129       180.6327 
 2266   0.0000       6.639997       180.6835 
 2267   0.0000       6.642508       180.7518 
 2268   0.0000       6.646014       180.8472 
 2269   0.0000       6.647577       180.8898 
 2270   0.0000       6.648800       180.9230 
 2271   0.0000       6.649907       180.9532 
 2272   0.0000       6.653470       181.0501 
 2273   0.0000       6.657983       181.1729 
 2274   0.0000       6.658331       181.1824 
 2275   0.0000       6.662750       181.3026 
 2276   0.0000       6.663459       181.3219 
 2277   0.0000       6.664607       181.3532 
 2278   0.0000       6.667048       181.4196 
 2279   0.0000       6.669283       181.4804 
 2280   0.0000       6.672065       181.5561 
 2281   0.0000       6.673068       181.5834 
 2282   0.0000       6.675565       181.6514 
 2283   0.0000       6.676399       181.6740 
 2284   0.0000       6.678690       181.7364 
 2285   0.0000       6.679165       181.7493 
 2286   0.0000       6.681870       181.8229 
 2287   0.0000       6.683011       181.8540 
 2288   0.0000       6.685637       181.9254 
 2289   0.0000       6.687403       181.9735 
 2290   0.0000       6.690054       182.0456 
 2291   0.0000       6.692016       182.0990 
 2292   0.0000       6.693224       182.1319 
 2293   0.0000       6.696809       182.2294 
 2294   0.0000       6.700159       182.3206 
 2295   0.0000       6.701248       182.3502 
 2296   0.0000       6.703854       182.4211 
 2297   0.0000       6.705457       182.4648 
 2298   0.0000       6.708492       182.5474 
 2299   0.0000       6.712891       182.6671 
 2300   0.0000       6.715419       182.7358 
 2301   0.0000       6.715793       182.7460 
 2302   0.0000       6.717351       182.7884 
 2303   0.0000       6.720693       182.8793 
 2304   0.0000       6.722145       182.9189 
 2305   0.0000       6.724040       182.9704 
 2306   0.0000       6.725483       183.0097 
 2307   0.0000       6.727919       183.0760 
 2308   0.0000       6.731579       183.1756 
 2309   0.0000       6.732236       183.1934 
 2310   0.0000       6.735023       183.2693 
 2311   0.0000       6.736114       183.2990 
 2312   0.0000       6.739197       183.3829 
 2313   0.0000       6.740290       183.4126 
 2314   0.0000       6.742154       183.4633 
 2315   0.0000       6.743057       183.4879 
 2316   0.0000       6.747306       183.6035 
 2317   0.0000       6.748533       183.6369 
 2318   0.0000       6.750639       183.6942 
 2319   0.0000       6.752483       183.7444 
 2320   0.0000       6.756694       183.8590 
 2321   0.0000       6.759778       183.9429 
 2322   0.0000       6.762577       184.0191 
 2323   0.0000       6.763038       184.0316 
 2324   0.0000       6.768357       184.1764 
 2325   0.0000       6.768774       184.1877 
 2326   0.0000       6.770153       184.2252 
 2327   0.0000       6.771662       184.2663 
 2328   0.0000       6.773270       184.3101 
 2329   0.0000       6.782724       184.5673 
 2330   0.0000       6.783099       184.5775 
 2331   0.0000       6.784207       184.6076 
 2332   0.0000       6.786336       184.6656 
 2333   0.0000       6.790084       184.7676 
 2334   0.0000       6.791607       184.8090 
 2335   0.0000       6.793555       184.8620 
 2336   0.0000       6.796802       184.9504 
 2337   0.0000       6.798203       184.9885 
 2338   0.0000       6.799480       185.0233 
 2339   0.0000       6.804179       185.1511 
 2340   0.0000       6.806529       185.2151 
 2341   0.0000       6.811148       185.3408 
 2342   0.0000       6.812947       185.3897 
 2343   0.0000       6.815470       185.4584 
 2344   0.0000       6.817424       185.5115 
 2345   0.0000       6.820865       185.6052 
 2346   0.0000       6.824700       185.7095 
 2347   0.0000       6.826578       185.7606 
 2348   0.0000       6.830263       185.8609 
 2349   0.0000       6.834187       185.9677 
 2350   0.0000       6.838355       186.0811 
 2351   0.0000       6.839502       186.1123 
 2352   0.0000       6.839947       186.1244 
 2353   0.0000       6.842427       186.1919 
 2354   0.0000       6.848207       186.3492 
 2355   0.0000       6.850531       186.4124 
 2356   0.0000       6.854082       186.5091 
 2357   0.0000       6.857847       186.6115 
 2358   0.0000       6.862641       186.7420 
 2359   0.0000       6.863198       186.7571 
 2360   0.0000       6.863694       186.7706 
 2361   0.0000       6.871852       186.9926 
 2362   0.0000       6.872640       187.0140 
 2363   0.0000       6.878260       187.1670 
 2364   0.0000       6.879758       187.2077 
 2365   0.0000       6.883398       187.3068 
 2366   0.0000       6.885402       187.3613 
 2367   0.0000       6.887962       187.4310 
 2368   0.0000       6.888994       187.4591 
 2369   0.0000       6.895016       187.6229 
 2370   0.0000       6.898172       187.7088 
 2371   0.0000       6.900908       187.7833 
 2372   0.0000       6.903866       187.8637 
 2373   0.0000       6.907827       187.9715 
 2374   0.0000       6.911931       188.0832 
 2375   0.0000       6.918764       188.2691 
 2376   0.0000       6.924149       188.4157 
 2377   0.0000       6.925935       188.4643 
 2378   0.0000       6.929182       188.5526 
 2379   0.0000       6.930783       188.5962 
 2380   0.0000       6.933879       188.6804 
 2381   0.0000       6.942302       188.9096 
 2382   0.0000       6.944528       188.9702 
 2383   0.0000       6.946339       189.0195 
 2384   0.0000       6.950644       189.1366 
 2385   0.0000       6.955439       189.2671 
 2386   0.0000       6.961683       189.4370 
 2387   0.0000       6.962252       189.4525 
 2388   0.0000       6.964519       189.5142 
 2389   0.0000       6.966586       189.5705 
 2390   0.0000       6.972303       189.7260 
 2391   0.0000       6.978449       189.8933 
 2392   0.0000       6.980908       189.9602 
 2393   0.0000       6.986710       190.1181 
 2394   0.0000       6.990967       190.2339 
 2395   0.0000       6.995579       190.3594 
 2396   0.0000       7.000058       190.4813 
 2397   0.0000       7.009670       190.7428 
 2398   0.0000       7.019018       190.9972 
 2399   0.0000       7.024430       191.1445 
 2400   0.0000       7.031083       191.3255 
 2401   0.0000       7.037999       191.5137 
 2402   0.0000       7.044660       191.6949 
 2403   0.0000       7.046999       191.7586 
 2404   0.0000       7.054048       191.9504 
 2405   0.0000       7.066486       192.2888 
 2406   0.0000       7.070681       192.4030 
 2407   0.0000       7.072913       192.4638 
 2408   0.0000       7.076078       192.5499 
 2409   0.0000       7.079253       192.6363 
 2410   0.0000       7.080977       192.6832 
 2411   0.0000       7.096332       193.1010 
 2412   0.0000       7.101145       193.2320 
 2413   0.0000       7.104197       193.3150 
 2414   0.0000       7.110557       193.4881 
 2415   0.0000       7.123386       193.8372 
 2416   0.0000       7.133863       194.1223 
 2417   0.0000       7.144240       194.4046 
 2418   0.0000       7.156552       194.7397 
 2419   0.0000       7.179628       195.3676 
 2420   0.0000       7.183062       195.4611 
 2421   0.0000       7.194378       195.7690 
 2422   0.0000       7.196282       195.8208 
 2423   0.0000       7.201018       195.9497 
 2424   0.0000       7.214831       196.3255 
 2425   0.0000       7.216751       196.3778 
 2426   0.0000       7.217941       196.4102 
 2427   0.0000       7.225050       196.6036 
 2428   0.0000       7.228527       196.6982 
 2429   0.0000       7.236407       196.9126 
 2430   0.0000       7.242086       197.0672 
 2431   0.0000       7.244530       197.1337 
 2432   0.0000       7.253503       197.3779 
 2433   0.0000       7.257249       197.4798 
 2434   0.0000       7.259323       197.5362 
 2435   0.0000       7.262710       197.6284 
 2436   0.0000       7.272283       197.8889 
 2437   0.0000       7.278493       198.0579 
 2438   0.0000       7.284405       198.2187 
 2439   0.0000       7.287002       198.2894 
 2440   0.0000       7.293915       198.4775 
 2441   0.0000       7.297214       198.5673 
 2442   0.0000       7.306542       198.8211 
 2443   0.0000       7.313555       199.0120 
 2444   0.0000       7.317508       199.1195 
 2445   0.0000       7.320803       199.2092 
 2446   0.0000       7.326276       199.3581 
 2447   0.0000       7.331080       199.4888 
 2448   0.0000       7.337460       199.6624 
 2449   0.0000       7.346341       199.9041 
 2450   0.0000       7.349703       199.9956 
 2451   0.0000       7.350045       200.0049 
 2452   0.0000       7.355174       200.1445 
 2453   0.0000       7.364462       200.3972 
 2454   0.0000       7.366383       200.4495 
 2455   0.0000       7.369915       200.5456 
 2456   0.0000       7.376650       200.7289 
 2457   0.0000       7.378769       200.7865 
 2458   0.0000       7.384358       200.9386 
 2459   0.0000       7.389498       201.0785 
 2460   0.0000       7.392625       201.1636 
 2461   0.0000       7.400223       201.3703 
 2462   0.0000       7.403953       201.4718 
 2463   0.0000       7.407679       201.5732 
 2464   0.0000       7.410375       201.6465 
 2465   0.0000       7.413390       201.7286 
 2466   0.0000       7.419141       201.8851 
 2467   0.0000       7.425871       202.0682 
 2468   0.0000       7.428161       202.1305 
 2469   0.0000       7.436844       202.3668 
 2470   0.0000       7.441825       202.5024 
 2471   0.0000       7.445832       202.6114 
 2472   0.0000       7.452482       202.7923 
 2473   0.0000       7.461333       203.0332 
 2474   0.0000       7.472037       203.3245 
 2475   0.0000       7.478586       203.5027 
 2476   0.0000       7.482765       203.6164 
 2477   0.0000       7.485459       203.6897 
 2478   0.0000       7.493185       203.8999 
 2479   0.0000       7.495667       203.9675 
 2480   0.0000       7.496592       203.9926 
 2481   0.0000       7.510610       204.3741 
 2482   0.0000       7.513736       204.4591 
 2483   0.0000       7.517200       204.5534 
 2484   0.0000       7.519353       204.6120 
 2485   0.0000       7.526655       204.8107 
 2486   0.0000       7.538862       205.1429 
 2487   0.0000       7.554294       205.5628 
 2488   0.0000       7.572633       206.0618 
 2489   0.0000       7.621966       207.4042 
 2490   0.0000       7.629282       207.6033 
 2491   0.0000       7.638956       207.8665 
 2492   0.0000       7.683644       209.0826 
 2493   0.0000       7.691475       209.2957 
 2494   0.0000       7.694182       209.3693 
 2495   0.0000       7.711274       209.8344 
 2496   0.0000       7.988103       217.3673 
 2497   0.0000       8.032823       218.5842 
 2498   0.0000       8.059947       219.3223 
 2499   0.0000       8.067964       219.5405 
 2500   0.0000       8.071222       219.6291 
 2501   0.0000       8.082695       219.9413 
 2502   0.0000       8.115820       220.8427 
 2503   0.0000       8.122734       221.0308 
 2504   0.0000       8.131940       221.2813 
 2505   0.0000       8.135792       221.3862 
 2506   0.0000       8.141370       221.5379 
 2507   0.0000       8.155586       221.9248 
 2508   0.0000       8.164164       222.1582 
 2509   0.0000       8.175736       222.4731 
 2510   0.0000       8.187008       222.7798 
 2511   0.0000       8.207893       223.3481 
 2512   0.0000       8.213382       223.4975 
 2513   0.0000       8.225277       223.8212 
 2514   0.0000       8.228575       223.9109 
 2515   0.0000       8.250868       224.5175 
 2516   0.0000       8.252066       224.5501 
 2517   0.0000       8.256843       224.6801 
 2518   0.0000       8.262941       224.8460 
 2519   0.0000       8.273266       225.1270 
 2520   0.0000       8.322838       226.4759 
 2521   0.0000       8.345372       227.0891 
 2522   0.0000       8.399899       228.5729 
 2523   0.0000       8.435429       229.5397 
 2524   0.0000       8.448093       229.8843 
 2525   0.0000       8.500259       231.3038 
 2526   0.0000       8.533122       232.1980 
 2527   0.0000      12.841983       349.4481 
 2528   0.0000      12.937034       352.0346 
 2529   0.0000      13.130608       357.3020 
 2530   0.0000      13.270426       361.1067 
 2531   0.0000      13.279753       361.3605 
 2532   0.0000      13.303676       362.0114 
 2533   0.0000      13.338850       362.9686 
 2534   0.0000      13.379228       364.0673 
 2535   0.0000      13.395187       364.5016 
 2536   0.0000      13.401869       364.6834 
 2537   0.0000      13.418344       365.1317 
 2538   0.0000      13.435366       365.5949 
 2539   0.0000      13.447520       365.9256 
 2540   0.0000      13.497890       367.2963 
 2541   0.0000      13.565034       369.1234 
 2542   0.0000      13.602384       370.1397 
 2543   0.0000      13.650186       371.4405 
 2544   0.0000      13.749422       374.1408 
 2545   0.0000      13.796219       375.4142 
 2546   0.0000      13.811113       375.8195 
 2547   0.0000      13.861852       377.2002 
 2548   0.0000      13.951005       379.6261 
 2549   0.0000      14.399799       391.8385 
 2550   0.0000      14.714868       400.4119 
 2551   0.0000      14.773922       402.0189 
 2552   0.0000      14.815511       403.1506 
 2553   0.0000      15.159705       412.5166 
 2554   0.0000      15.219484       414.1432 
 2555   0.0000      15.292109       416.1194 
 2556   0.0000      15.301685       416.3800 
 2557   0.0000      16.103688       438.2036 
 2558   0.0000      16.292932       443.3532 
 2559   0.0000      16.392872       446.0727 
 2560   0.0000      16.780558       456.6222 
 2561   0.0000      17.413115       473.8350 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.394606
   1 H :    0.204102
   2 H :    0.233698
   3 C :   -0.183811
   4 H :    0.218530
   5 H :    0.177315
   6 C :   -0.264169
   7 H :    0.161793
   8 H :    0.188477
   9 C :   -0.264040
  10 H :    0.211967
  11 H :    0.263666
  12 O :   -0.633696
  13 H :    0.272573
  14 O :   -0.507588
  15 H :    0.212422
  16 O :   -0.632969
  17 H :    0.282705
  18 H :    0.323167
  19 O :   -0.625418
  20 H :    0.302313
  21 H :    0.320330
  22 O :   -0.500555
  23 H :    0.276108
  24 H :    0.242321
  25 O :   -0.499317
  26 H :    0.231270
  27 H :    0.241601
  28 O :   -0.447294
  29 H :    0.225964
  30 H :    0.185271
  31 O :   -0.572004
  32 H :    0.325903
  33 H :    0.246165
  34 O :   -0.624463
  35 H :    0.335169
  36 H :    0.264993
  37 O :   -0.582392
  38 H :    0.274178
  39 H :    0.298863
  40 O :   -0.622234
  41 H :    0.318193
  42 H :    0.334422
  43 O :   -0.652031
  44 H :    0.322018
  45 H :    0.311866
  46 O :   -0.544770
  47 H :    0.302270
  48 H :    0.242380
  49 O :   -0.586576
  50 H :    0.287150
  51 H :    0.283102
  52 O :   -0.478495
  53 H :    0.264917
  54 H :    0.226602
  55 O :   -0.503760
  56 H :    0.181386
  57 H :    0.335079
  58 O :   -0.568430
  59 H :    0.265065
  60 H :    0.326174
  61 O :   -0.539633
  62 H :    0.238424
  63 H :    0.277603
  64 O :   -0.654579
  65 H :    0.325578
  66 H :    0.292793
  67 O :   -0.609303
  68 H :    0.270871
  69 H :    0.363709
  70 O :   -0.494747
  71 H :    0.244235
  72 H :    0.255898
  73 O :   -0.516691
  74 H :    0.219973
  75 H :    0.334220
  76 O :   -0.551790
  77 H :    0.314465
  78 H :    0.268646
  79 O :   -0.498777
  80 H :    0.243621
  81 H :    0.290010
  82 O :   -0.464489
  83 H :    0.243540
  84 H :    0.227104
  85 O :   -0.568709
  86 H :    0.267961
  87 H :    0.295387
  88 O :   -0.561697
  89 H :    0.223607
  90 H :    0.344537
  91 O :   -0.477730
  92 H :    0.292426
  93 H :    0.234888
  94 O :   -0.558602
  95 H :    0.314095
  96 H :    0.274835
  97 O :   -0.586274
  98 H :    0.240571
  99 H :    0.327961
 100 O :   -0.550695
 101 H :    0.234093
 102 H :    0.339793
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.572317
   1 H :    0.158688
   2 H :    0.124505
   3 C :   -0.415195
   4 H :    0.185462
   5 H :    0.184039
   6 C :   -0.384202
   7 H :    0.183172
   8 H :    0.182892
   9 C :   -0.671716
  10 H :    0.183034
  11 H :    0.173632
  12 O :    0.261991
  13 H :   -0.002332
  14 O :    0.360171
  15 H :   -0.106748
  16 O :    0.258988
  17 H :   -0.134785
  18 H :   -0.070242
  19 O :    0.188399
  20 H :   -0.109043
  21 H :   -0.046545
  22 O :    0.328587
  23 H :   -0.133177
  24 H :   -0.128188
  25 O :    0.377960
  26 H :   -0.234983
  27 H :   -0.140119
  28 O :    0.334501
  29 H :   -0.135414
  30 H :   -0.163745
  31 O :    0.195710
  32 H :   -0.072052
  33 H :   -0.112337
  34 O :    0.164014
  35 H :   -0.143894
  36 H :   -0.100036
  37 O :    0.147900
  38 H :   -0.186395
  39 H :   -0.028862
  40 O :    0.139766
  41 H :   -0.069100
  42 H :   -0.085447
  43 O :    0.129000
  44 H :   -0.064764
  45 H :   -0.149190
  46 O :    0.253927
  47 H :   -0.157231
  48 H :   -0.109377
  49 O :    0.187091
  50 H :   -0.169170
  51 H :   -0.036650
  52 O :    0.314014
  53 H :   -0.146721
  54 H :   -0.126373
  55 O :    0.305548
  56 H :   -0.164410
  57 H :   -0.133238
  58 O :    0.271259
  59 H :   -0.166172
  60 H :   -0.051109
  61 O :    0.221264
  62 H :   -0.091027
  63 H :   -0.209826
  64 O :    0.165600
  65 H :   -0.036495
  66 H :   -0.210366
  67 O :    0.151007
  68 H :   -0.126412
  69 H :   -0.005603
  70 O :    0.167711
  71 H :   -0.112566
  72 H :   -0.060788
  73 O :    0.255678
  74 H :   -0.135850
  75 H :   -0.012923
  76 O :    0.185993
  77 H :   -0.054279
  78 H :   -0.082202
  79 O :    0.296403
  80 H :   -0.106329
  81 H :   -0.130243
  82 O :    0.248816
  83 H :   -0.100133
  84 H :   -0.159798
  85 O :    0.191318
  86 H :   -0.109597
  87 H :   -0.054620
  88 O :    0.201085
  89 H :   -0.114823
  90 H :   -0.154649
  91 O :    0.286614
  92 H :   -0.042738
  93 H :   -0.151977
  94 O :    0.204040
  95 H :   -0.044069
  96 H :   -0.102561
  97 O :    0.168159
  98 H :   -0.211008
  99 H :   -0.039219
 100 O :    0.200287
 101 H :   -0.140712
 102 H :   -0.016132
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.576333  s :     2.576333
      pz      :     0.706779  p :     2.507973
      px      :     0.882540
      py      :     0.918655
      dz2     :     0.241354  d :     1.015973
      dxz     :     0.209238
      dyz     :     0.238813
      dx2y2   :     0.138741
      dxy     :     0.187827
      f0      :     0.115707  f :     0.472037
      f+1     :     0.073629
      f-1     :     0.087248
      f+2     :     0.063289
      f-2     :     0.039604
      f+3     :     0.060971
      f-3     :     0.031590
  1 H s       :     0.677791  s :     0.677791
      pz      :     0.039960  p :     0.138047
      px      :     0.057065
      py      :     0.041022
      dz2     :     0.004507  d :     0.025475
      dxz     :     0.006333
      dyz     :     0.003141
      dx2y2   :     0.006221
      dxy     :     0.005273
  2 H s       :     0.677779  s :     0.677779
      pz      :     0.040402  p :     0.164625
      px      :     0.072717
      py      :     0.051506
      dz2     :     0.004268  d :     0.033091
      dxz     :     0.007312
      dyz     :     0.002204
      dx2y2   :     0.010397
      dxy     :     0.008910
  3 C s       :     2.564419  s :     2.564419
      pz      :     0.845948  p :     2.601519
      px      :     0.864432
      py      :     0.891139
      dz2     :     0.183021  d :     0.879247
      dxz     :     0.113523
      dyz     :     0.133518
      dx2y2   :     0.206449
      dxy     :     0.242736
      f0      :     0.044288  f :     0.370010
      f+1     :     0.036383
      f-1     :     0.035143
      f+2     :     0.058674
      f-2     :     0.040263
      f+3     :     0.094565
      f-3     :     0.060694
  4 H s       :     0.641931  s :     0.641931
      pz      :     0.041625  p :     0.145523
      px      :     0.061012
      py      :     0.042885
      dz2     :     0.003931  d :     0.027084
      dxz     :     0.006497
      dyz     :     0.001658
      dx2y2   :     0.007823
      dxy     :     0.007175
  5 H s       :     0.635638  s :     0.635638
      pz      :     0.070763  p :     0.151836
      px      :     0.038052
      py      :     0.043020
      dz2     :     0.010091  d :     0.028488
      dxz     :     0.008551
      dyz     :     0.009110
      dx2y2   :     0.000572
      dxy     :     0.000163
  6 C s       :     2.565349  s :     2.565349
      pz      :     0.862274  p :     2.599482
      px      :     0.863483
      py      :     0.873726
      dz2     :     0.128360  d :     0.856194
      dxz     :     0.191687
      dyz     :     0.168609
      dx2y2   :     0.160727
      dxy     :     0.206812
      f0      :     0.037959  f :     0.363175
      f+1     :     0.058486
      f-1     :     0.052971
      f+2     :     0.040080
      f-2     :     0.059079
      f+3     :     0.082922
      f-3     :     0.031679
  7 H s       :     0.636435  s :     0.636435
      pz      :     0.048966  p :     0.150772
      px      :     0.045576
      py      :     0.056229
      dz2     :     0.005681  d :     0.029621
      dxz     :     0.004819
      dyz     :     0.006628
      dx2y2   :     0.006094
      dxy     :     0.006399
  8 H s       :     0.642144  s :     0.642144
      pz      :     0.056637  p :     0.147158
      px      :     0.049065
      py      :     0.041457
      dz2     :     0.006618  d :     0.027806
      dxz     :     0.007345
      dyz     :     0.006223
      dx2y2   :     0.003809
      dxy     :     0.003810
  9 C s       :     2.592100  s :     2.592100
      pz      :     0.774455  p :     2.536083
      px      :     0.866895
      py      :     0.894732
      dz2     :     0.300833  d :     1.054349
      dxz     :     0.187920
      dyz     :     0.268918
      dx2y2   :     0.095300
      dxy     :     0.201378
      f0      :     0.114009  f :     0.489184
      f+1     :     0.075512
      f-1     :     0.118634
      f+2     :     0.057954
      f-2     :     0.066384
      f+3     :     0.027766
      f-3     :     0.028924
 10 H s       :     0.665267  s :     0.665267
      pz      :     0.025864  p :     0.128988
      px      :     0.063557
      py      :     0.039568
      dz2     :     0.002636  d :     0.022711
      dxz     :     0.004337
      dyz     :     0.001690
      dx2y2   :     0.006730
      dxy     :     0.007317
 11 H s       :     0.659171  s :     0.659171
      pz      :     0.037797  p :     0.141100
      px      :     0.055382
      py      :     0.047921
      dz2     :     0.004037  d :     0.026096
      dxz     :     0.005388
      dyz     :     0.003445
      dx2y2   :     0.006116
      dxy     :     0.007111
 12 O s       :     3.118391  s :     3.118391
      pz      :     1.386630  p :     4.202891
      px      :     1.321452
      py      :     1.494809
      dz2     :     0.106113  d :     0.342089
      dxz     :     0.078621
      dyz     :     0.085061
      dx2y2   :     0.032849
      dxy     :     0.039445
      f0      :     0.020024  f :     0.074637
      f+1     :     0.018126
      f-1     :     0.016961
      f+2     :     0.005551
      f-2     :     0.007983
      f+3     :     0.002210
      f-3     :     0.003783
 13 H s       :     0.561030  s :     0.561030
      pz      :     0.074030  p :     0.346755
      px      :     0.166059
      py      :     0.106667
      dz2     :     0.008610  d :     0.094546
      dxz     :     0.023377
      dyz     :     0.003720
      dx2y2   :     0.029397
      dxy     :     0.029443
 14 O s       :     3.098833  s :     3.098833
      pz      :     1.310343  p :     4.163470
      px      :     1.509139
      py      :     1.343989
      dz2     :     0.096150  d :     0.308840
      dxz     :     0.080259
      dyz     :     0.082281
      dx2y2   :     0.025143
      dxy     :     0.025007
      f0      :     0.015994  f :     0.068686
      f+1     :     0.019390
      f-1     :     0.019265
      f+2     :     0.005524
      f-2     :     0.003243
      f+3     :     0.004277
      f-3     :     0.000993
 15 H s       :     0.581296  s :     0.581296
      pz      :     0.087267  p :     0.419226
      px      :     0.129783
      py      :     0.202175
      dz2     :     0.009006  d :     0.106227
      dxz     :     0.006329
      dyz     :     0.024745
      dx2y2   :     0.034870
      dxy     :     0.031278
 16 O s       :     3.189482  s :     3.189482
      pz      :     1.406500  p :     4.397697
      px      :     1.429705
      py      :     1.561493
      dz2     :     0.041429  d :     0.129894
      dxz     :     0.020883
      dyz     :     0.021380
      dx2y2   :     0.031078
      dxy     :     0.015124
      f0      :     0.005045  f :     0.023939
      f+1     :     0.005318
      f-1     :     0.003498
      f+2     :     0.002372
      f-2     :     0.001445
      f+3     :     0.002226
      f-3     :     0.004034
 17 H s       :     0.605448  s :     0.605448
      pz      :     0.086427  p :     0.431202
      px      :     0.233096
      py      :     0.111679
      dz2     :     0.009101  d :     0.098135
      dxz     :     0.025001
      dyz     :     0.003493
      dx2y2   :     0.029562
      dxy     :     0.030979
 18 H s       :     0.597866  s :     0.597866
      pz      :     0.196946  p :     0.380462
      px      :     0.080430
      py      :     0.103085
      dz2     :     0.033572  d :     0.091914
      dxz     :     0.022990
      dyz     :     0.028637
      dx2y2   :     0.003572
      dxy     :     0.003142
 19 O s       :     3.234818  s :     3.234818
      pz      :     1.483407  p :     4.464537
      px      :     1.367643
      py      :     1.613486
      dz2     :     0.024278  d :     0.093151
      dxz     :     0.027706
      dyz     :     0.011441
      dx2y2   :     0.010709
      dxy     :     0.019017
      f0      :     0.002680  f :     0.019095
      f+1     :     0.006905
      f-1     :     0.001419
      f+2     :     0.001535
      f-2     :     0.002328
      f+3     :     0.000642
      f-3     :     0.003586
 20 H s       :     0.603509  s :     0.603509
      pz      :     0.212598  p :     0.413852
      px      :     0.097987
      py      :     0.103268
      dz2     :     0.031477  d :     0.091682
      dxz     :     0.022519
      dyz     :     0.022763
      dx2y2   :     0.006545
      dxy     :     0.008378
 21 H s       :     0.602189  s :     0.602189
      pz      :     0.088356  p :     0.358361
      px      :     0.147613
      py      :     0.122392
      dz2     :     0.007693  d :     0.085995
      dxz     :     0.021564
      dyz     :     0.006830
      dx2y2   :     0.025297
      dxy     :     0.024611
 22 O s       :     3.146072  s :     3.146072
      pz      :     1.620795  p :     4.373201
      px      :     1.434755
      py      :     1.317652
      dz2     :     0.017864  d :     0.127943
      dxz     :     0.017028
      dyz     :     0.011699
      dx2y2   :     0.045490
      dxy     :     0.035862
      f0      :     0.002541  f :     0.024196
      f+1     :     0.002284
      f-1     :     0.001916
      f+2     :     0.002929
      f-2     :     0.001402
      f+3     :     0.005557
      f-3     :     0.007566
 23 H s       :     0.602935  s :     0.602935
      pz      :     0.123215  p :     0.425430
      px      :     0.109144
      py      :     0.193071
      dz2     :     0.011272  d :     0.104812
      dxz     :     0.003306
      dyz     :     0.034253
      dx2y2   :     0.022837
      dxy     :     0.033143
 24 H s       :     0.610426  s :     0.610426
      pz      :     0.114735  p :     0.416358
      px      :     0.208173
      py      :     0.093450
      dz2     :     0.008267  d :     0.101404
      dxz     :     0.030233
      dyz     :     0.006653
      dx2y2   :     0.032478
      dxy     :     0.023772
 25 O s       :     3.122882  s :     3.122882
      pz      :     1.342101  p :     4.381828
      px      :     1.558339
      py      :     1.481388
      dz2     :     0.020515  d :     0.098163
      dxz     :     0.019231
      dyz     :     0.026239
      dx2y2   :     0.014987
      dxy     :     0.017190
      f0      :     0.002213  f :     0.019166
      f+1     :     0.004128
      f-1     :     0.002837
      f+2     :     0.004236
      f-2     :     0.002371
      f+3     :     0.001418
      f-3     :     0.001964
 26 H s       :     0.636581  s :     0.636581
      pz      :     0.191778  p :     0.480882
      px      :     0.164380
      py      :     0.124723
      dz2     :     0.034169  d :     0.117520
      dxz     :     0.030187
      dyz     :     0.031493
      dx2y2   :     0.011753
      dxy     :     0.009917
 27 H s       :     0.628120  s :     0.628120
      pz      :     0.111080  p :     0.405265
      px      :     0.116398
      py      :     0.177788
      dz2     :     0.024934  d :     0.106735
      dxz     :     0.015231
      dyz     :     0.023889
      dx2y2   :     0.020096
      dxy     :     0.022585
 28 O s       :     3.150454  s :     3.150454
      pz      :     1.409009  p :     4.368394
      px      :     1.477503
      py      :     1.481883
      dz2     :     0.058344  d :     0.125130
      dxz     :     0.006907
      dyz     :     0.011652
      dx2y2   :     0.008422
      dxy     :     0.039806
      f0      :     0.006196  f :     0.021521
      f+1     :     0.003762
      f-1     :     0.005085
      f+2     :     0.000403
      f-2     :     0.000584
      f+3     :     0.002191
      f-3     :     0.003299
 29 H s       :     0.614226  s :     0.614226
      pz      :     0.091282  p :     0.417904
      px      :     0.187579
      py      :     0.139044
      dz2     :     0.008785  d :     0.103284
      dxz     :     0.019084
      dyz     :     0.012332
      dx2y2   :     0.037338
      dxy     :     0.025745
 30 H s       :     0.624978  s :     0.624978
      pz      :     0.210855  p :     0.429374
      px      :     0.106406
      py      :     0.112112
      dz2     :     0.037355  d :     0.109392
      dxz     :     0.032950
      dyz     :     0.032860
      dx2y2   :     0.002829
      dxy     :     0.003398
 31 O s       :     3.223596  s :     3.223596
      pz      :     1.642795  p :     4.486431
      px      :     1.324440
      py      :     1.519196
      dz2     :     0.010789  d :     0.076926
      dxz     :     0.009669
      dyz     :     0.008528
      dx2y2   :     0.011639
      dxy     :     0.036301
      f0      :     0.001373  f :     0.017336
      f+1     :     0.002189
      f-1     :     0.000823
      f+2     :     0.000602
      f-2     :     0.003196
      f+3     :     0.003435
      f-3     :     0.005718
 32 H s       :     0.614158  s :     0.614158
      pz      :     0.104794  p :     0.363357
      px      :     0.141148
      py      :     0.117415
      dz2     :     0.008474  d :     0.094537
      dxz     :     0.026504
      dyz     :     0.005981
      dx2y2   :     0.023549
      dxy     :     0.030029
 33 H s       :     0.620647  s :     0.620647
      pz      :     0.134665  p :     0.397188
      px      :     0.109074
      py      :     0.153449
      dz2     :     0.017114  d :     0.094502
      dxz     :     0.013253
      dyz     :     0.019749
      dx2y2   :     0.024156
      dxy     :     0.020229
 34 O s       :     3.221857  s :     3.221857
      pz      :     1.617026  p :     4.521633
      px      :     1.598593
      py      :     1.306014
      dz2     :     0.006422  d :     0.075229
      dxz     :     0.003462
      dyz     :     0.024734
      dx2y2   :     0.016771
      dxy     :     0.023841
      f0      :     0.002110  f :     0.017268
      f+1     :     0.000713
      f-1     :     0.000535
      f+2     :     0.003177
      f-2     :     0.005118
      f+3     :     0.003394
      f-3     :     0.002220
 35 H s       :     0.595220  s :     0.595220
      pz      :     0.123617  p :     0.452323
      px      :     0.155552
      py      :     0.173154
      dz2     :     0.011818  d :     0.096350
      dxz     :     0.013711
      dyz     :     0.020569
      dx2y2   :     0.027369
      dxy     :     0.022882
 36 H s       :     0.634115  s :     0.634115
      pz      :     0.131748  p :     0.369874
      px      :     0.111975
      py      :     0.126152
      dz2     :     0.018269  d :     0.096046
      dxz     :     0.008631
      dyz     :     0.026547
      dx2y2   :     0.017838
      dxy     :     0.024762
 37 O s       :     3.229352  s :     3.229352
      pz      :     1.572933  p :     4.541583
      px      :     1.350770
      py      :     1.617881
      dz2     :     0.004987  d :     0.065653
      dxz     :     0.029906
      dyz     :     0.011772
      dx2y2   :     0.008045
      dxy     :     0.010943
      f0      :     0.002131  f :     0.015512
      f+1     :     0.002277
      f-1     :     0.000888
      f+2     :     0.003610
      f-2     :     0.004081
      f+3     :     0.001740
      f-3     :     0.000786
 38 H s       :     0.629926  s :     0.629926
      pz      :     0.175542  p :     0.454287
      px      :     0.127929
      py      :     0.150816
      dz2     :     0.021411  d :     0.102182
      dxz     :     0.021709
      dyz     :     0.019207
      dx2y2   :     0.023058
      dxy     :     0.016798
 39 H s       :     0.614455  s :     0.614455
      pz      :     0.114994  p :     0.330546
      px      :     0.122389
      py      :     0.093163
      dz2     :     0.013529  d :     0.083861
      dxz     :     0.025033
      dyz     :     0.008506
      dx2y2   :     0.017815
      dxy     :     0.018978
 40 O s       :     3.238259  s :     3.238259
      pz      :     1.511063  p :     4.537861
      px      :     1.499737
      py      :     1.527061
      dz2     :     0.013023  d :     0.067935
      dxz     :     0.023306
      dyz     :     0.007031
      dx2y2   :     0.008701
      dxy     :     0.015873
      f0      :     0.000623  f :     0.016180
      f+1     :     0.003750
      f-1     :     0.002588
      f+2     :     0.002113
      f-2     :     0.002324
      f+3     :     0.003896
      f-3     :     0.000886
 41 H s       :     0.611925  s :     0.611925
      pz      :     0.091622  p :     0.362127
      px      :     0.107550
      py      :     0.162954
      dz2     :     0.011331  d :     0.095049
      dxz     :     0.008153
      dyz     :     0.020987
      dx2y2   :     0.029549
      dxy     :     0.025028
 42 H s       :     0.602073  s :     0.602073
      pz      :     0.175112  p :     0.394914
      px      :     0.124192
      py      :     0.095610
      dz2     :     0.027607  d :     0.088460
      dxz     :     0.021623
      dyz     :     0.017336
      dx2y2   :     0.009766
      dxy     :     0.012129
 43 O s       :     3.224895  s :     3.224895
      pz      :     1.483553  p :     4.563448
      px      :     1.596774
      py      :     1.483121
      dz2     :     0.022648  d :     0.066956
      dxz     :     0.006308
      dyz     :     0.012049
      dx2y2   :     0.003720
      dxy     :     0.022230
      f0      :     0.004024  f :     0.015700
      f+1     :     0.002439
      f-1     :     0.003900
      f+2     :     0.000238
      f-2     :     0.000555
      f+3     :     0.003346
      f-3     :     0.001198
 44 H s       :     0.615866  s :     0.615866
      pz      :     0.168322  p :     0.356534
      px      :     0.099886
      py      :     0.088326
      dz2     :     0.033183  d :     0.092364
      dxz     :     0.026104
      dyz     :     0.023647
      dx2y2   :     0.005065
      dxy     :     0.004365
 45 H s       :     0.611334  s :     0.611334
      pz      :     0.090242  p :     0.442134
      px      :     0.155817
      py      :     0.196075
      dz2     :     0.007838  d :     0.095722
      dxz     :     0.009108
      dyz     :     0.019893
      dx2y2   :     0.032833
      dxy     :     0.026049
 46 O s       :     3.182667  s :     3.182667
      pz      :     1.503856  p :     4.419731
      px      :     1.459660
      py      :     1.456214
      dz2     :     0.008293  d :     0.119496
      dxz     :     0.016486
      dyz     :     0.040925
      dx2y2   :     0.015870
      dxy     :     0.037921
      f0      :     0.002467  f :     0.024179
      f+1     :     0.001485
      f-1     :     0.001985
      f+2     :     0.004110
      f-2     :     0.006190
      f+3     :     0.004824
      f-3     :     0.003118
 47 H s       :     0.587108  s :     0.587108
      pz      :     0.101939  p :     0.470973
      px      :     0.139385
      py      :     0.229649
      dz2     :     0.013697  d :     0.099151
      dxz     :     0.012131
      dyz     :     0.021636
      dx2y2   :     0.027768
      dxy     :     0.023918
 48 H s       :     0.611046  s :     0.611046
      pz      :     0.129499  p :     0.399433
      px      :     0.130374
      py      :     0.139561
      dz2     :     0.023205  d :     0.098898
      dxz     :     0.017253
      dyz     :     0.019250
      dx2y2   :     0.019331
      dxy     :     0.019859
 49 O s       :     3.228242  s :     3.228242
      pz      :     1.660417  p :     4.482332
      px      :     1.491839
      py      :     1.330076
      dz2     :     0.012679  d :     0.083468
      dxz     :     0.011843
      dyz     :     0.005143
      dx2y2   :     0.012150
      dxy     :     0.041654
      f0      :     0.001200  f :     0.018866
      f+1     :     0.001942
      f-1     :     0.002073
      f+2     :     0.000531
      f-2     :     0.001306
      f+3     :     0.006292
      f-3     :     0.005522
 50 H s       :     0.610877  s :     0.610877
      pz      :     0.117917  p :     0.456967
      px      :     0.150543
      py      :     0.188507
      dz2     :     0.008267  d :     0.101326
      dxz     :     0.008451
      dyz     :     0.028273
      dx2y2   :     0.025102
      dxy     :     0.031232
 51 H s       :     0.607066  s :     0.607066
      pz      :     0.104223  p :     0.341474
      px      :     0.147246
      py      :     0.090005
      dz2     :     0.009707  d :     0.088110
      dxz     :     0.019269
      dyz     :     0.011089
      dx2y2   :     0.026674
      dxy     :     0.021372
 52 O s       :     3.165365  s :     3.165365
      pz      :     1.530312  p :     4.401223
      px      :     1.415845
      py      :     1.455066
      dz2     :     0.008781  d :     0.098916
      dxz     :     0.014845
      dyz     :     0.030513
      dx2y2   :     0.038153
      dxy     :     0.006624
      f0      :     0.001968  f :     0.020482
      f+1     :     0.001852
      f-1     :     0.002045
      f+2     :     0.006492
      f-2     :     0.000711
      f+3     :     0.005075
      f-3     :     0.002340
 53 H s       :     0.613431  s :     0.613431
      pz      :     0.163791  p :     0.430688
      px      :     0.092776
      py      :     0.174120
      dz2     :     0.026657  d :     0.102602
      dxz     :     0.012456
      dyz     :     0.025455
      dx2y2   :     0.019754
      dxy     :     0.018279
 54 H s       :     0.624041  s :     0.624041
      pz      :     0.111768  p :     0.396718
      px      :     0.185181
      py      :     0.099769
      dz2     :     0.013934  d :     0.105614
      dxz     :     0.031961
      dyz     :     0.003274
      dx2y2   :     0.025946
      dxy     :     0.030498
 55 O s       :     3.179147  s :     3.179147
      pz      :     1.308345  p :     4.389123
      px      :     1.515530
      py      :     1.565248
      dz2     :     0.019615  d :     0.104949
      dxz     :     0.035156
      dyz     :     0.018098
      dx2y2   :     0.008242
      dxy     :     0.023839
      f0      :     0.001646  f :     0.021232
      f+1     :     0.006627
      f-1     :     0.003312
      f+2     :     0.001800
      f-2     :     0.005265
      f+3     :     0.001749
      f-3     :     0.000832
 56 H s       :     0.635801  s :     0.635801
      pz      :     0.130321  p :     0.415613
      px      :     0.154336
      py      :     0.130956
      dz2     :     0.029423  d :     0.112996
      dxz     :     0.027782
      dyz     :     0.025991
      dx2y2   :     0.015369
      dxy     :     0.014430
 57 H s       :     0.558867  s :     0.558867
      pz      :     0.192897  p :     0.478227
      px      :     0.145907
      py      :     0.139423
      dz2     :     0.024467  d :     0.096144
      dxz     :     0.023096
      dyz     :     0.020544
      dx2y2   :     0.014763
      dxy     :     0.013274
 58 O s       :     3.191144  s :     3.191144
      pz      :     1.437840  p :     4.447071
      px      :     1.484500
      py      :     1.524731
      dz2     :     0.025916  d :     0.072520
      dxz     :     0.006469
      dyz     :     0.010203
      dx2y2   :     0.009907
      dxy     :     0.020026
      f0      :     0.003670  f :     0.018006
      f+1     :     0.003842
      f-1     :     0.002818
      f+2     :     0.000730
      f-2     :     0.001690
      f+3     :     0.001602
      f-3     :     0.003654
 59 H s       :     0.637218  s :     0.637218
      pz      :     0.177664  p :     0.416767
      px      :     0.118378
      py      :     0.120726
      dz2     :     0.037187  d :     0.112187
      dxz     :     0.033289
      dyz     :     0.031425
      dx2y2   :     0.004358
      dxy     :     0.005929
 60 H s       :     0.610327  s :     0.610327
      pz      :     0.080950  p :     0.349192
      px      :     0.146712
      py      :     0.121530
      dz2     :     0.011133  d :     0.091590
      dxz     :     0.015657
      dyz     :     0.010683
      dx2y2   :     0.030067
      dxy     :     0.024050
 61 O s       :     3.192943  s :     3.192943
      pz      :     1.520813  p :     4.490845
      px      :     1.564170
      py      :     1.405862
      dz2     :     0.016269  d :     0.077040
      dxz     :     0.023333
      dyz     :     0.005131
      dx2y2   :     0.020808
      dxy     :     0.011499
      f0      :     0.000775  f :     0.017908
      f+1     :     0.004275
      f-1     :     0.003836
      f+2     :     0.003303
      f-2     :     0.000470
      f+3     :     0.001875
      f-3     :     0.003373
 62 H s       :     0.628752  s :     0.628752
      pz      :     0.094986  p :     0.365780
      px      :     0.103411
      py      :     0.167383
      dz2     :     0.008403  d :     0.096495
      dxz     :     0.002613
      dyz     :     0.028299
      dx2y2   :     0.028105
      dxy     :     0.029074
 63 H s       :     0.623177  s :     0.623177
      pz      :     0.198375  p :     0.476026
      px      :     0.179208
      py      :     0.098444
      dz2     :     0.037607  d :     0.110623
      dxz     :     0.027517
      dyz     :     0.020667
      dx2y2   :     0.013177
      dxy     :     0.011654
 64 O s       :     3.215983  s :     3.215983
      pz      :     1.606550  p :     4.532717
      px      :     1.528252
      py      :     1.397916
      dz2     :     0.005997  d :     0.069427
      dxz     :     0.008324
      dyz     :     0.022474
      dx2y2   :     0.016742
      dxy     :     0.015890
      f0      :     0.002277  f :     0.016272
      f+1     :     0.000520
      f-1     :     0.000678
      f+2     :     0.004596
      f-2     :     0.004310
      f+3     :     0.000151
      f-3     :     0.003740
 65 H s       :     0.613140  s :     0.613140
      pz      :     0.114799  p :     0.336712
      px      :     0.134465
      py      :     0.087448
      dz2     :     0.014147  d :     0.086643
      dxz     :     0.019544
      dyz     :     0.012694
      dx2y2   :     0.023370
      dxy     :     0.016888
 66 H s       :     0.623072  s :     0.623072
      pz      :     0.152828  p :     0.481790
      px      :     0.110454
      py      :     0.218508
      dz2     :     0.018779  d :     0.105505
      dxz     :     0.008098
      dyz     :     0.030286
      dx2y2   :     0.021983
      dxy     :     0.026358
 67 O s       :     3.241640  s :     3.241640
      pz      :     1.323905  p :     4.510140
      px      :     1.597177
      py      :     1.589057
      dz2     :     0.022518  d :     0.080461
      dxz     :     0.015829
      dyz     :     0.027590
      dx2y2   :     0.009429
      dxy     :     0.005096
      f0      :     0.001313  f :     0.016753
      f+1     :     0.002944
      f-1     :     0.004907
      f+2     :     0.002103
      f-2     :     0.004121
      f+3     :     0.000390
      f-3     :     0.000975
 68 H s       :     0.620939  s :     0.620939
      pz      :     0.156672  p :     0.408308
      px      :     0.133015
      py      :     0.118621
      dz2     :     0.024469  d :     0.097164
      dxz     :     0.023656
      dyz     :     0.024004
      dx2y2   :     0.013387
      dxy     :     0.011649
 69 H s       :     0.596156  s :     0.596156
      pz      :     0.113661  p :     0.326618
      px      :     0.088936
      py      :     0.124021
      dz2     :     0.020515  d :     0.082828
      dxz     :     0.018055
      dyz     :     0.024517
      dx2y2   :     0.010387
      dxy     :     0.009354
 70 O s       :     3.228849  s :     3.228849
      pz      :     1.353497  p :     4.522865
      px      :     1.651113
      py      :     1.518254
      dz2     :     0.028853  d :     0.064786
      dxz     :     0.006355
      dyz     :     0.013441
      dx2y2   :     0.007145
      dxy     :     0.008992
      f0      :     0.006616  f :     0.015789
      f+1     :     0.002453
      f-1     :     0.000708
      f+2     :     0.000687
      f-2     :     0.002254
      f+3     :     0.002652
      f-3     :     0.000418
 71 H s       :     0.635100  s :     0.635100
      pz      :     0.086175  p :     0.379168
      px      :     0.130504
      py      :     0.162489
      dz2     :     0.015683  d :     0.098298
      dxz     :     0.009629
      dyz     :     0.019115
      dx2y2   :     0.028577
      dxy     :     0.025295
 72 H s       :     0.623795  s :     0.623795
      pz      :     0.161465  p :     0.348153
      px      :     0.104129
      py      :     0.082560
      dz2     :     0.032017  d :     0.088841
      dxz     :     0.029531
      dyz     :     0.025131
      dx2y2   :     0.001238
      dxy     :     0.000923
 73 O s       :     3.202164  s :     3.202164
      pz      :     1.502210  p :     4.420215
      px      :     1.462433
      py      :     1.455572
      dz2     :     0.018497  d :     0.099546
      dxz     :     0.019502
      dyz     :     0.009131
      dx2y2   :     0.013083
      dxy     :     0.039333
      f0      :     0.000710  f :     0.022398
      f+1     :     0.004229
      f-1     :     0.004100
      f+2     :     0.001803
      f-2     :     0.002747
      f+3     :     0.007690
      f-3     :     0.001118
 74 H s       :     0.633169  s :     0.633169
      pz      :     0.101671  p :     0.400489
      px      :     0.128209
      py      :     0.170609
      dz2     :     0.011295  d :     0.102193
      dxz     :     0.011219
      dyz     :     0.020785
      dx2y2   :     0.033039
      dxy     :     0.025854
 75 H s       :     0.600804  s :     0.600804
      pz      :     0.135700  p :     0.326819
      px      :     0.104263
      py      :     0.086856
      dz2     :     0.026115  d :     0.085300
      dxz     :     0.020969
      dyz     :     0.017425
      dx2y2   :     0.009047
      dxy     :     0.011745
 76 O s       :     3.239938  s :     3.239938
      pz      :     1.498151  p :     4.469332
      px      :     1.555391
      py      :     1.415790
      dz2     :     0.013630  d :     0.084983
      dxz     :     0.014968
      dyz     :     0.026153
      dx2y2   :     0.011733
      dxy     :     0.018499
      f0      :     0.003095  f :     0.019754
      f+1     :     0.002497
      f-1     :     0.003807
      f+2     :     0.003161
      f-2     :     0.005021
      f+3     :     0.000570
      f-3     :     0.001603
 77 H s       :     0.605873  s :     0.605873
      pz      :     0.140499  p :     0.355915
      px      :     0.119986
      py      :     0.095430
      dz2     :     0.022757  d :     0.092491
      dxz     :     0.021336
      dyz     :     0.018225
      dx2y2   :     0.017489
      dxy     :     0.012684
 78 H s       :     0.596975  s :     0.596975
      pz      :     0.130118  p :     0.392733
      px      :     0.104867
      py      :     0.157748
      dz2     :     0.018303  d :     0.092494
      dxz     :     0.011684
      dyz     :     0.026485
      dx2y2   :     0.018083
      dxy     :     0.017939
 79 O s       :     3.175887  s :     3.175887
      pz      :     1.560946  p :     4.428671
      px      :     1.320768
      py      :     1.546958
      dz2     :     0.012218  d :     0.082671
      dxz     :     0.017684
      dyz     :     0.011053
      dx2y2   :     0.016768
      dxy     :     0.024948
      f0      :     0.001564  f :     0.016367
      f+1     :     0.002787
      f-1     :     0.000616
      f+2     :     0.000824
      f-2     :     0.003114
      f+3     :     0.003086
      f-3     :     0.004377
 80 H s       :     0.631125  s :     0.631125
      pz      :     0.107791  p :     0.375282
      px      :     0.151035
      py      :     0.116457
      dz2     :     0.010829  d :     0.099922
      dxz     :     0.028599
      dyz     :     0.005738
      dx2y2   :     0.024260
      dxy     :     0.030497
 81 H s       :     0.628401  s :     0.628401
      pz      :     0.132232  p :     0.395957
      px      :     0.104826
      py      :     0.158899
      dz2     :     0.020768  d :     0.105885
      dxz     :     0.015082
      dyz     :     0.021983
      dx2y2   :     0.026488
      dxy     :     0.021563
 82 O s       :     3.198275  s :     3.198275
      pz      :     1.480468  p :     4.470619
      px      :     1.584062
      py      :     1.406089
      dz2     :     0.018645  d :     0.064029
      dxz     :     0.004986
      dyz     :     0.014563
      dx2y2   :     0.006700
      dxy     :     0.019135
      f0      :     0.001785  f :     0.018261
      f+1     :     0.003725
      f-1     :     0.004745
      f+2     :     0.000318
      f-2     :     0.002698
      f+3     :     0.003888
      f-3     :     0.001103
 83 H s       :     0.619484  s :     0.619484
      pz      :     0.097666  p :     0.381861
      px      :     0.138756
      py      :     0.145438
      dz2     :     0.008369  d :     0.098789
      dxz     :     0.009368
      dyz     :     0.022490
      dx2y2   :     0.031743
      dxy     :     0.026819
 84 H s       :     0.633546  s :     0.633546
      pz      :     0.173528  p :     0.414691
      px      :     0.132482
      py      :     0.108681
      dz2     :     0.038116  d :     0.111560
      dxz     :     0.030379
      dyz     :     0.025152
      dx2y2   :     0.008652
      dxy     :     0.009262
 85 O s       :     3.217690  s :     3.217690
      pz      :     1.474113  p :     4.491001
      px      :     1.678088
      py      :     1.338800
      dz2     :     0.019431  d :     0.080296
      dxz     :     0.005519
      dyz     :     0.034898
      dx2y2   :     0.015803
      dxy     :     0.004645
      f0      :     0.003719  f :     0.019694
      f+1     :     0.001410
      f-1     :     0.005737
      f+2     :     0.005166
      f-2     :     0.001485
      f+3     :     0.000744
      f-3     :     0.001435
 86 H s       :     0.606409  s :     0.606409
      pz      :     0.132480  p :     0.402444
      px      :     0.114695
      py      :     0.155269
      dz2     :     0.015624  d :     0.100745
      dxz     :     0.008358
      dyz     :     0.030916
      dx2y2   :     0.018104
      dxy     :     0.027743
 87 H s       :     0.601339  s :     0.601339
      pz      :     0.154204  p :     0.358544
      px      :     0.110713
      py      :     0.093626
      dz2     :     0.029739  d :     0.094738
      dxz     :     0.021852
      dyz     :     0.021486
      dx2y2   :     0.010937
      dxy     :     0.010723
 88 O s       :     3.206999  s :     3.206999
      pz      :     1.572571  p :     4.473412
      px      :     1.542979
      py      :     1.357862
      dz2     :     0.010264  d :     0.098672
      dxz     :     0.011277
      dyz     :     0.033489
      dx2y2   :     0.030484
      dxy     :     0.013159
      f0      :     0.002440  f :     0.019832
      f+1     :     0.002020
      f-1     :     0.002314
      f+2     :     0.004332
      f-2     :     0.004584
      f+3     :     0.001700
      f-3     :     0.002442
 89 H s       :     0.631575  s :     0.631575
      pz      :     0.141661  p :     0.381183
      px      :     0.134604
      py      :     0.104919
      dz2     :     0.021696  d :     0.102065
      dxz     :     0.019677
      dyz     :     0.019977
      dx2y2   :     0.023465
      dxy     :     0.017250
 90 H s       :     0.584092  s :     0.584092
      pz      :     0.170824  p :     0.476585
      px      :     0.094135
      py      :     0.211627
      dz2     :     0.017299  d :     0.093973
      dxz     :     0.008870
      dyz     :     0.028624
      dx2y2   :     0.018082
      dxy     :     0.021098
 91 O s       :     3.186303  s :     3.186303
      pz      :     1.631058  p :     4.417992
      px      :     1.289442
      py      :     1.497492
      dz2     :     0.026319  d :     0.090938
      dxz     :     0.003734
      dyz     :     0.005234
      dx2y2   :     0.009879
      dxy     :     0.045772
      f0      :     0.001975  f :     0.018153
      f+1     :     0.002081
      f-1     :     0.001541
      f+2     :     0.000305
      f-2     :     0.000840
      f+3     :     0.004385
      f-3     :     0.007028
 92 H s       :     0.602147  s :     0.602147
      pz      :     0.102121  p :     0.347918
      px      :     0.105889
      py      :     0.139908
      dz2     :     0.008321  d :     0.092672
      dxz     :     0.017316
      dyz     :     0.015111
      dx2y2   :     0.026932
      dxy     :     0.024992
 93 H s       :     0.634984  s :     0.634984
      pz      :     0.127426  p :     0.406772
      px      :     0.137136
      py      :     0.142210
      dz2     :     0.009626  d :     0.110221
      dxz     :     0.028949
      dyz     :     0.011872
      dx2y2   :     0.028844
      dxy     :     0.030929
 94 O s       :     3.207138  s :     3.207138
      pz      :     1.594681  p :     4.486334
      px      :     1.506152
      py      :     1.385501
      dz2     :     0.009287  d :     0.086160
      dxz     :     0.013001
      dyz     :     0.016941
      dx2y2   :     0.028578
      dxy     :     0.018353
      f0      :     0.002206  f :     0.016328
      f+1     :     0.000540
      f-1     :     0.001563
      f+2     :     0.002784
      f-2     :     0.001552
      f+3     :     0.003304
      f-3     :     0.004380
 95 H s       :     0.604158  s :     0.604158
      pz      :     0.102733  p :     0.348586
      px      :     0.090399
      py      :     0.155454
      dz2     :     0.012531  d :     0.091325
      dxz     :     0.004502
      dyz     :     0.026874
      dx2y2   :     0.021682
      dxy     :     0.025735
 96 H s       :     0.622152  s :     0.622152
      pz      :     0.120737  p :     0.379542
      px      :     0.168696
      py      :     0.090108
      dz2     :     0.018007  d :     0.100867
      dxz     :     0.026676
      dyz     :     0.008171
      dx2y2   :     0.026625
      dxy     :     0.021389
 97 O s       :     3.222144  s :     3.222144
      pz      :     1.468486  p :     4.521506
      px      :     1.539360
      py      :     1.513660
      dz2     :     0.002275  d :     0.070311
      dxz     :     0.025702
      dyz     :     0.021146
      dx2y2   :     0.017773
      dxy     :     0.003414
      f0      :     0.002804  f :     0.017880
      f+1     :     0.001067
      f-1     :     0.000755
      f+2     :     0.006478
      f-2     :     0.002546
      f+3     :     0.003062
      f-3     :     0.001169
 98 H s       :     0.614881  s :     0.614881
      pz      :     0.163707  p :     0.488486
      px      :     0.212274
      py      :     0.112505
      dz2     :     0.024617  d :     0.107640
      dxz     :     0.025919
      dyz     :     0.013173
      dx2y2   :     0.021292
      dxy     :     0.022638
 99 H s       :     0.608175  s :     0.608175
      pz      :     0.107193  p :     0.343006
      px      :     0.095395
      py      :     0.140418
      dz2     :     0.019466  d :     0.088037
      dxz     :     0.012173
      dyz     :     0.021199
      dx2y2   :     0.017407
      dxy     :     0.017792
100 O s       :     3.214308  s :     3.214308
      pz      :     1.474919  p :     4.481867
      px      :     1.645817
      py      :     1.361131
      dz2     :     0.016900  d :     0.084328
      dxz     :     0.007577
      dyz     :     0.031833
      dx2y2   :     0.013544
      dxy     :     0.014475
      f0      :     0.003035  f :     0.019210
      f+1     :     0.000728
      f-1     :     0.007633
      f+2     :     0.001922
      f-2     :     0.002204
      f+3     :     0.002502
      f-3     :     0.001185
101 H s       :     0.623638  s :     0.623638
      pz      :     0.111986  p :     0.414595
      px      :     0.133672
      py      :     0.168937
      dz2     :     0.009759  d :     0.102479
      dxz     :     0.008523
      dyz     :     0.028873
      dx2y2   :     0.028174
      dxy     :     0.027150
102 H s       :     0.593184  s :     0.593184
      pz      :     0.153502  p :     0.335631
      px      :     0.094448
      py      :     0.087682
      dz2     :     0.029013  d :     0.087317
      dxz     :     0.020503
      dyz     :     0.021894
      dx2y2   :     0.007300
      dxy     :     0.008606
103 Q 
104 Q 
105 Q 
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 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      6.3946     6.0000    -0.3946     3.4588     3.4588    -0.0000
  1 H      0.7959     1.0000     0.2041     0.9439     0.9439    -0.0000
  2 H      0.7663     1.0000     0.2337     0.9416     0.9416    -0.0000
  3 C      6.1838     6.0000    -0.1838     3.3876     3.3876     0.0000
  4 H      0.7815     1.0000     0.2185     0.8966     0.8966    -0.0000
  5 H      0.8227     1.0000     0.1773     0.9914     0.9914    -0.0000
  6 C      6.2642     6.0000    -0.2642     3.6370     3.6370    -0.0000
  7 H      0.8382     1.0000     0.1618     1.0127     1.0127    -0.0000
  8 H      0.8115     1.0000     0.1885     0.9606     0.9606    -0.0000
  9 C      6.2640     6.0000    -0.2640     3.6303     3.6303    -0.0000
 10 H      0.7880     1.0000     0.2120     0.9342     0.9342    -0.0000
 11 H      0.7363     1.0000     0.2637     0.9152     0.9152    -0.0000
 12 O      8.6337     8.0000    -0.6337     1.9597     1.9597     0.0000
 13 H      0.7274     1.0000     0.2726     0.9589     0.9589     0.0000
 14 O      8.5076     8.0000    -0.5076     1.9093     1.9093    -0.0000
 15 H      0.7876     1.0000     0.2124     0.9825     0.9825    -0.0000
 16 O      8.6330     8.0000    -0.6330     1.9319     1.9319    -0.0000
 17 H      0.7173     1.0000     0.2827     0.9570     0.9570    -0.0000
 18 H      0.6768     1.0000     0.3232     0.8971     0.8971    -0.0000
 19 O      8.6254     8.0000    -0.6254     2.0297     2.0297    -0.0000
 20 H      0.6977     1.0000     0.3023     0.9494     0.9494    -0.0000
 21 H      0.6797     1.0000     0.3203     0.9367     0.9367     0.0000
 22 O      8.5006     8.0000    -0.5006     2.0646     2.0646    -0.0000
 23 H      0.7239     1.0000     0.2761     0.9171     0.9171     0.0000
 24 H      0.7577     1.0000     0.2423     0.9855     0.9855     0.0000
 25 O      8.4993     8.0000    -0.4993     2.1159     2.1159     0.0000
 26 H      0.7687     1.0000     0.2313     0.9675     0.9675     0.0000
 27 H      0.7584     1.0000     0.2416     0.9794     0.9794     0.0000
 28 O      8.4473     8.0000    -0.4473     2.1148     2.1148    -0.0000
 29 H      0.7740     1.0000     0.2260     0.9618     0.9618    -0.0000
 30 H      0.8147     1.0000     0.1853     1.0295     1.0295    -0.0000
 31 O      8.5720     8.0000    -0.5720     1.8797     1.8797    -0.0000
 32 H      0.6741     1.0000     0.3259     0.9163     0.9163    -0.0000
 33 H      0.7538     1.0000     0.2462     0.9841     0.9841    -0.0000
 34 O      8.6245     8.0000    -0.6245     1.7963     1.7963    -0.0000
 35 H      0.6648     1.0000     0.3352     0.9056     0.9056    -0.0000
 36 H      0.7350     1.0000     0.2650     0.9639     0.9639     0.0000
 37 O      8.5824     8.0000    -0.5824     1.9013     1.9013    -0.0000
 38 H      0.7258     1.0000     0.2742     1.0045     1.0045     0.0000
 39 H      0.7011     1.0000     0.2989     0.9501     0.9501    -0.0000
 40 O      8.6222     8.0000    -0.6222     1.8423     1.8423    -0.0000
 41 H      0.6818     1.0000     0.3182     0.9364     0.9364    -0.0000
 42 H      0.6656     1.0000     0.3344     0.9435     0.9435    -0.0000
 43 O      8.6520     8.0000    -0.6520     1.8241     1.8241    -0.0000
 44 H      0.6780     1.0000     0.3220     0.9452     0.9452     0.0000
 45 H      0.6881     1.0000     0.3119     0.9717     0.9717    -0.0000
 46 O      8.5448     8.0000    -0.5448     1.8781     1.8781     0.0000
 47 H      0.6977     1.0000     0.3023     0.9462     0.9462    -0.0000
 48 H      0.7576     1.0000     0.2424     0.9767     0.9767     0.0000
 49 O      8.5866     8.0000    -0.5866     1.8678     1.8678    -0.0000
 50 H      0.7129     1.0000     0.2871     0.9074     0.9074     0.0000
 51 H      0.7169     1.0000     0.2831     0.9753     0.9753    -0.0000
 52 O      8.4785     8.0000    -0.4785     1.9625     1.9625     0.0000
 53 H      0.7351     1.0000     0.2649     0.9632     0.9632     0.0000
 54 H      0.7734     1.0000     0.2266     1.0064     1.0064     0.0000
 55 O      8.5038     8.0000    -0.5038     1.9269     1.9269     0.0000
 56 H      0.8186     1.0000     0.1814     1.0184     1.0184    -0.0000
 57 H      0.6649     1.0000     0.3351     0.9171     0.9171    -0.0000
 58 O      8.5684     8.0000    -0.5684     1.8944     1.8944    -0.0000
 59 H      0.7349     1.0000     0.2651     0.9820     0.9820    -0.0000
 60 H      0.6738     1.0000     0.3262     0.9223     0.9223    -0.0000
 61 O      8.5396     8.0000    -0.5396     1.9101     1.9101    -0.0000
 62 H      0.7616     1.0000     0.2384     1.0022     1.0022    -0.0000
 63 H      0.7224     1.0000     0.2776     0.9803     0.9803     0.0000
 64 O      8.6546     8.0000    -0.6546     1.8117     1.8117     0.0000
 65 H      0.6744     1.0000     0.3256     0.9209     0.9209     0.0000
 66 H      0.7072     1.0000     0.2928     0.9539     0.9539     0.0000
 67 O      8.6093     8.0000    -0.6093     1.8818     1.8818    -0.0000
 68 H      0.7291     1.0000     0.2709     0.9825     0.9825    -0.0000
 69 H      0.6363     1.0000     0.3637     0.9053     0.9053    -0.0000
 70 O      8.4947     8.0000    -0.4947     1.9274     1.9274     0.0000
 71 H      0.7558     1.0000     0.2442     0.9988     0.9988     0.0000
 72 H      0.7441     1.0000     0.2559     0.9942     0.9942    -0.0000
 73 O      8.5167     8.0000    -0.5167     1.9516     1.9516    -0.0000
 74 H      0.7800     1.0000     0.2200     1.0322     1.0322    -0.0000
 75 H      0.6658     1.0000     0.3342     0.9161     0.9161    -0.0000
 76 O      8.5518     8.0000    -0.5518     1.8560     1.8560     0.0000
 77 H      0.6855     1.0000     0.3145     0.9368     0.9368    -0.0000
 78 H      0.7314     1.0000     0.2686     0.9725     0.9725     0.0000
 79 O      8.4988     8.0000    -0.4988     1.9664     1.9664     0.0000
 80 H      0.7564     1.0000     0.2436     0.9887     0.9887     0.0000
 81 H      0.7100     1.0000     0.2900     0.9658     0.9658    -0.0000
 82 O      8.4645     8.0000    -0.4645     1.9821     1.9821    -0.0000
 83 H      0.7565     1.0000     0.2435     1.0049     1.0049     0.0000
 84 H      0.7729     1.0000     0.2271     1.0201     1.0201    -0.0000
 85 O      8.5687     8.0000    -0.5687     1.9017     1.9017    -0.0000
 86 H      0.7320     1.0000     0.2680     0.9745     0.9745    -0.0000
 87 H      0.7046     1.0000     0.2954     0.9425     0.9425     0.0000
 88 O      8.5617     8.0000    -0.5617     1.8773     1.8773     0.0000
 89 H      0.7764     1.0000     0.2236     0.9998     0.9998    -0.0000
 90 H      0.6555     1.0000     0.3445     0.9565     0.9565     0.0000
 91 O      8.4777     8.0000    -0.4777     1.9872     1.9872    -0.0000
 92 H      0.7076     1.0000     0.2924     0.9388     0.9388    -0.0000
 93 H      0.7651     1.0000     0.2349     0.9805     0.9805    -0.0000
 94 O      8.5586     8.0000    -0.5586     2.0085     2.0085    -0.0000
 95 H      0.6859     1.0000     0.3141     0.9194     0.9194     0.0000
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359 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
360 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
361 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
362 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
363 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
364 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
365 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
366 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
367 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
368 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
369 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
370 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
371 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
372 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
373 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
374 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
375 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
376 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
377 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
378 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
379 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
380 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
381 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
382 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
383 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
384 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
385 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
386 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
387 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
388 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
389 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
390 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
391 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
392 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
393 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
394 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
395 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
396 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
397 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
398 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
399 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
400 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
401 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
402 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
403 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
404 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
405 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
406 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
407 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
408 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
409 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
410 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
411 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
412 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
413 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
414 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
415 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
416 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
417 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
418 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
419 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
420 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
421 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
422 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
423 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
424 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
425 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
426 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
427 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
428 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
429 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
430 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
431 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
432 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
433 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
434 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
435 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
436 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
437 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
438 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
439 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
440 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
441 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
442 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
443 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
444 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
445 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
446 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
447 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
448 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
449 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
450 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
451 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
452 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
453 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
454 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
455 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9953 B(  0-C ,  2-H ) :   1.0628 B(  0-C ,  3-C ) :   0.5005 
B(  0-C ,  6-C ) :   0.2009 B(  0-C , 14-O ) :   0.8464 B(  2-H ,  3-C ) :  -0.1051 
B(  3-C ,  4-H ) :   0.9355 B(  3-C ,  5-H ) :   1.0115 B(  3-C ,  6-C ) :   0.7879 
B(  3-C ,  9-C ) :   0.1291 B(  3-C , 94-O ) :   0.1730 B(  6-C ,  7-H ) :   1.0474 
B(  6-C ,  8-H ) :   1.0132 B(  6-C ,  9-C ) :   0.6357 B(  9-C , 10-H ) :   1.0433 
B(  9-C , 11-H ) :   0.9456 B(  9-C , 12-O ) :   0.7443 B( 12-O , 13-H ) :   0.9310 
B( 14-O , 15-H ) :   0.9739 B( 16-O , 17-H ) :   0.9068 B( 16-O , 18-H ) :   0.8801 
B( 19-O , 20-H ) :   0.9039 B( 19-O , 21-H ) :   0.9169 B( 22-O , 23-H ) :   0.9056 
B( 22-O , 24-H ) :   0.9487 B( 25-O , 26-H ) :   0.9716 B( 25-O , 27-H ) :   0.9424 
B( 28-O , 29-H ) :   0.9899 B( 28-O , 30-H ) :   0.9666 B( 31-O , 32-H ) :   0.9069 
B( 31-O , 33-H ) :   0.9510 B( 34-O , 35-H ) :   0.8336 B( 34-O , 36-H ) :   0.9489 
B( 37-O , 38-H ) :   0.9302 B( 37-O , 39-H ) :   0.9418 B( 40-O , 41-H ) :   0.9208 
B( 40-O , 42-H ) :   0.8706 B( 43-O , 44-H ) :   0.9331 B( 43-O , 45-H ) :   0.8893 
B( 46-O , 47-H ) :   0.8677 B( 46-O , 48-H ) :   0.9094 B( 49-O , 50-H ) :   0.8816 
B( 49-O , 51-H ) :   0.9592 B( 52-O , 53-H ) :   0.9222 B( 52-O , 54-H ) :   0.9472 
B( 55-O , 56-H ) :   0.9930 B( 55-O , 57-H ) :   0.8405 B( 58-O , 59-H ) :   0.9735 
B( 58-O , 60-H ) :   0.9107 B( 61-O , 62-H ) :   0.9888 B( 61-O , 63-H ) :   0.9206 
B( 64-O , 65-H ) :   0.9071 B( 64-O , 66-H ) :   0.8983 B( 67-O , 68-H ) :   0.9230 
B( 67-O , 69-H ) :   0.8926 B( 70-O , 71-H ) :   0.9828 B( 70-O , 72-H ) :   0.9436 
B( 73-O , 74-H ) :   0.9635 B( 73-O , 75-H ) :   0.9005 B( 76-O , 77-H ) :   0.9175 
B( 76-O , 78-H ) :   0.9043 B( 79-O , 80-H ) :   0.9585 B( 79-O , 81-H ) :   0.9616 
B( 82-O , 83-H ) :   0.9662 B( 82-O , 84-H ) :   1.0080 B( 85-O , 86-H ) :   0.9377 
B( 85-O , 87-H ) :   0.9249 B( 88-O , 89-H ) :   0.9801 B( 88-O , 90-H ) :   0.8657 
B( 91-O , 92-H ) :   0.9329 B( 91-O , 93-H ) :   0.9700 B( 94-O , 95-H ) :   0.9195 
B( 94-O , 96-H ) :   0.9641 B( 97-O , 98-H ) :   0.9062 B( 97-O , 99-H ) :   0.9170 
B(100-O ,101-H ) :   0.9213 B(100-O ,102-H ) :   0.9186 

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

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

Total SCF time: 0 days 0 hours 10 min 13 sec 

Total time                  ....     613.949 sec
Sum of individual times     ....     596.790 sec  ( 97.2%)

Fock matrix formation       ....     531.628 sec  ( 86.6%)
  Split-RI-J                ....      43.276 sec  (  8.1% of F)
  Chain of spheres X        ....     450.041 sec  ( 84.7% of F)
  XC integration            ....      30.509 sec  (  5.7% of F)
    Basis function eval.    ....       5.580 sec  ( 18.3% of XC)
    Density eval.           ....      12.803 sec  ( 42.0% of XC)
    XC-Functional eval.     ....       0.292 sec  (  1.0% of XC)
    XC-Potential eval.      ....       7.213 sec  ( 23.6% of XC)
Diagonalization             ....       9.982 sec  (  1.6%)
Density matrix formation    ....       2.026 sec  (  0.3%)
Population analysis         ....       3.276 sec  (  0.5%)
Initial guess               ....       5.248 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      10.815 sec  (  1.8%)
SOSCF solution              ....      12.037 sec  (  2.0%)
Grid generation             ....      21.779 sec  (  3.5%)

Maximum memory used throughout the entire SCF-calculation: 1039.7 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2689.912300724321
-------------------------   --------------------



           ************************************************************
           *        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                  ...  613
Basis set dimensions             ... 2562
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 ( 21.9 sec)
RI-J gradient            (SHARK) ... done (  9.6 sec)
COSX-gradient                    ... done (115.6 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1530 FIXED CARTESIAN COORDINATES
   1   C   :   -0.036350805   -0.006038463    0.038054973
   2   H   :    0.005094186    0.005667606    0.009118597
   3   H   :    0.033133058   -0.015145519   -0.015518528
   4   C   :   -0.012968437    0.003776069   -0.020786401
   5   H   :    0.008479631   -0.003260821    0.008788700
   6   H   :    0.006429851    0.007159166    0.002785994
   7   C   :    0.019277442    0.013254367   -0.005725534
   8   H   :    0.000097143   -0.008581453    0.000687690
   9   H   :   -0.003683735   -0.003916065    0.001501987
  10   C   :    0.005232316    0.007610199   -0.016516985
  11   H   :   -0.032773688   -0.010186476   -0.005505661
  12   H   :    0.016552987    0.006696553    0.007778150
  13   O   :   -0.017602237    0.001098191    0.014004381
  14   H   :    0.012013187   -0.000031809    0.000934603
  15   O   :    0.009623302    0.027516318   -0.021812003
  16   H   :   -0.007826758   -0.026811400   -0.000251765
  17   O   :   -0.006916123    0.006516823   -0.028961097
  18   H   :   -0.005008520    0.002984028    0.002579829
  19   H   :    0.001901883   -0.014066142    0.020484198
  20   O   :    0.017982318    0.017346040    0.025308790
  21   H   :    0.012296632   -0.001859723   -0.017866983
  22   H   :   -0.025777708   -0.018188997   -0.010558716
  23   O   :   -0.004995389    0.016116006    0.003491912
  24   H   :   -0.002807044   -0.026033448   -0.007848378
  25   H   :    0.019213145    0.010494569    0.006402538
  26   O   :   -0.047071594   -0.041468879    0.044930096
  27   H   :    0.040871964    0.018726213   -0.061745663
  28   H   :    0.002636091    0.026021757    0.014767003
  29   O   :    0.005102659    0.007663588   -0.030031013
  30   H   :   -0.018772954    0.005662078   -0.004234748
  31   H   :    0.009251148   -0.013031927    0.038404005
  32   O   :    0.003260964    0.022700007    0.001345084
  33   H   :   -0.000513532   -0.009964461   -0.004478742
  34   H   :    0.003099906   -0.013487346   -0.003405560
  35   O   :    0.004014508    0.020166089    0.005098660
  36   H   :   -0.012342528   -0.002297482   -0.007842704
  37   H   :   -0.002046749   -0.007600921   -0.003140410
  38   O   :   -0.040147666    0.019896436   -0.000303498
  39   H   :    0.003094734   -0.011430322    0.015820132
  40   H   :    0.034073403   -0.010327873   -0.019563387
  41   O   :   -0.016829401    0.013331115   -0.009106243
  42   H   :   -0.000058004   -0.005342533    0.004092883
  43   H   :    0.018758501   -0.008361426    0.021017260
  44   O   :    0.001613911   -0.018025726    0.005346718
  45   H   :   -0.000069446    0.004855375   -0.011401788
  46   H   :    0.001300664    0.000264521    0.004049110
  47   O   :   -0.006497503    0.009682507    0.003697308
  48   H   :   -0.003512532   -0.007263781    0.000281202
  49   H   :    0.011490633   -0.008878660    0.003373125
  50   O   :   -0.028140644    0.032639844   -0.013748395
  51   H   :    0.005413909   -0.017387244    0.005149496
  52   H   :    0.025197183   -0.005600188    0.004005626
  53   O   :    0.013855565   -0.007438938    0.008962501
  54   H   :    0.008861612    0.009203021   -0.014363257
  55   H   :   -0.016935585   -0.003574128    0.011719619
  56   O   :   -0.008594342    0.001465371   -0.028056770
  57   H   :    0.015484647   -0.004023415    0.052354646
  58   H   :   -0.013521258    0.007023044   -0.014077244
  59   O   :   -0.013276508   -0.023541433    0.049504101
  60   H   :   -0.007543140    0.017212603   -0.051053130
  61   H   :    0.008721776    0.006994455   -0.003828668
  62   O   :   -0.027749547    0.010685727    0.033602527
  63   H   :   -0.005034850   -0.009382045    0.002960426
  64   H   :    0.026284882   -0.010003147   -0.029301582
  65   O   :    0.027029354   -0.052924843   -0.003911971
  66   H   :   -0.025006700    0.014576726   -0.009603715
  67   H   :   -0.000080470    0.026686219    0.012096509
  68   O   :    0.003505544   -0.026885578    0.032946008
  69   H   :   -0.005055210    0.008067813    0.003161894
  70   H   :   -0.003382001    0.023542815   -0.018257481
  71   O   :   -0.005632668    0.002716010    0.018418580
  72   H   :    0.004078950    0.001253365    0.008036583
  73   H   :    0.001446920   -0.004651698   -0.035156126
  74   O   :   -0.041514244    0.007297827   -0.032896144
  75   H   :    0.008093236    0.009452943    0.005265435
  76   H   :    0.017560583   -0.012692374    0.018450781
  77   O   :   -0.017455792   -0.012576993    0.041991313
  78   H   :    0.004061937    0.002242143   -0.012506501
  79   H   :    0.003629001    0.006850743   -0.024120188
  80   O   :    0.009930115    0.028514926    0.012144991
  81   H   :    0.000185867   -0.005838989   -0.007132413
  82   H   :   -0.010559349   -0.026030651   -0.020063297
  83   O   :   -0.002003997    0.017825336   -0.032542426
  84   H   :   -0.007485060    0.006464728   -0.011629645
  85   H   :    0.004078998   -0.032031600    0.039065978
  86   O   :   -0.001411391   -0.013414341   -0.028322896
  87   H   :    0.006790205    0.015359043    0.009884029
  88   H   :   -0.005618735   -0.006938047    0.011989929
  89   O   :   -0.005706303    0.008172412   -0.009126881
  90   H   :   -0.001702577   -0.011296447    0.004499623
  91   H   :    0.000805285   -0.004289272   -0.004132259
  92   O   :   -0.037424165   -0.004421805    0.003060283
  93   H   :    0.002098281   -0.012526901   -0.001781079
  94   H   :    0.034566330    0.023215165   -0.004814254
  95   O   :   -0.000840231    0.013110853   -0.020212590
  96   H   :   -0.001649520   -0.013739794    0.008090964
  97   H   :    0.012570278   -0.000490632   -0.000471892
  98   O   :    0.015976690   -0.033119232    0.042742067
  99   H   :   -0.010539570    0.012071612   -0.020744622
 100   H   :    0.007864710    0.019567442   -0.003924204
 101   O   :    0.010798162   -0.014337186   -0.024028472
 102   H   :   -0.008310068    0.009237471    0.002792611
 103   H   :    0.004937071    0.004826184    0.018275816
 104   Q   :    0.177804532    0.121935211    0.191459549
 105   Q   :    0.095626046   -0.107902340   -0.251853786
 106   Q   :   -0.274473207   -0.013763139    0.051072534
 107   Q   :    0.029289016    0.027395222   -0.296294722
 108   Q   :    0.056352025    0.246141875    0.181564721
 109   Q   :   -0.080829086   -0.261340976    0.126173384
 110   Q   :   -0.243443450    0.032464056    0.089265502
 111   Q   :    0.096954849   -0.007331378   -0.260555354
 112   Q   :    0.152691706   -0.035709082    0.169713600
 113   Q   :   -0.244963039   -0.033186638   -0.097744757
 114   Q   :    0.221479042   -0.073631815   -0.093490157
 115   Q   :    0.020239048    0.108117121    0.174049669
 116   Q   :    0.240139131   -0.094043342   -0.106891904
 117   Q   :   -0.027554207    0.143126295    0.237061320
 118   Q   :   -0.206937677   -0.042865922   -0.141179220
 119   Q   :    0.041329970   -0.049873068    0.275902609
 120   Q   :   -0.235374703    0.032283620   -0.146927133
 121   Q   :    0.197376178    0.016182076   -0.137937475
 122   Q   :   -0.085331898   -0.187248270    0.206300931
 123   Q   :    0.266030663    0.009380804   -0.088958679
 124   Q   :   -0.180602767    0.173573712   -0.112157752
 125   Q   :   -0.260974994   -0.018344460    0.077168025
 126   Q   :    0.166780476    0.197936442   -0.015288573
 127   Q   :    0.091527606   -0.177369809   -0.058671021
 128   Q   :   -0.038860487   -0.005901232    0.279095170
 129   Q   :   -0.109933142   -0.188611202   -0.201663969
 130   Q   :    0.158315864    0.202276880   -0.081646582
 131   Q   :   -0.127418840   -0.203886845    0.106529987
 132   Q   :    0.238978657    0.033209908   -0.110298088
 133   Q   :   -0.105912467    0.174516542    0.009139750
 134   Q   :    0.101629484   -0.049222375   -0.274952494
 135   Q   :    0.047278573    0.243933911    0.168898003
 136   Q   :   -0.152196076   -0.194446007    0.109065865
 137   Q   :   -0.036982737    0.229075264   -0.176946854
 138   Q   :    0.006404883   -0.002796227    0.271657337
 139   Q   :    0.033618062   -0.221782479   -0.093938716
 140   Q   :   -0.226763509    0.102401619   -0.084345451
 141   Q   :    0.060221122   -0.199009172    0.186373087
 142   Q   :    0.152459290    0.098381873   -0.101948341
 143   Q   :    0.079229564    0.101789376   -0.282077602
 144   Q   :    0.223654007   -0.095301439    0.186210836
 145   Q   :   -0.300945913   -0.008561627    0.102781321
 146   Q   :    0.167344269    0.207774152   -0.022654005
 147   Q   :   -0.126757298   -0.097305757    0.248584994
 148   Q   :   -0.041497469   -0.127274334   -0.224644424
 149   Q   :   -0.267243151    0.026728744    0.089691219
 150   Q   :    0.083711400   -0.050702498   -0.239438000
 151   Q   :    0.174465536    0.021628766    0.151931317
 152   Q   :    0.260699534   -0.116093611    0.081409238
 153   Q   :   -0.204061962   -0.174656589   -0.164103366
 154   Q   :   -0.056539017    0.287869237    0.088923795
 155   Q   :    0.253517707    0.080440933    0.030260238
 156   Q   :   -0.194137933    0.080329750   -0.141480359
 157   Q   :   -0.051543584   -0.138733887    0.109762246
 158   Q   :    0.021993850   -0.284587823    0.033353547
 159   Q   :   -0.264780319    0.115185261   -0.036532606
 160   Q   :    0.234793549    0.179879727   -0.002024286
 161   Q   :    0.102347219   -0.095824328    0.239338473
 162   Q   :    0.013864406   -0.095015732   -0.262051392
 163   Q   :   -0.115721042    0.207427210    0.021839491
 164   Q   :   -0.272033940    0.043815850    0.131013669
 165   Q   :    0.100078954    0.153565461   -0.260315896
 166   Q   :    0.182968847   -0.200929398    0.125831899
 167   Q   :    0.118288909   -0.216708075    0.168640883
 168   Q   :   -0.053437127    0.244854325    0.098868623
 169   Q   :   -0.072553175   -0.031962808   -0.261464003
 170   Q   :    0.236503631   -0.021185724    0.124544785
 171   Q   :   -0.242082522   -0.127978225    0.033868485
 172   Q   :    0.010084240    0.155753981   -0.169203386
 173   Q   :    0.101472381   -0.193051499   -0.122404965
 174   Q   :   -0.223320578    0.024805878    0.109101496
 175   Q   :    0.114143709    0.169325328    0.010079603
 176   Q   :   -0.046433167   -0.263714295    0.056566001
 177   Q   :    0.099359613    0.096131342   -0.273514797
 178   Q   :   -0.055154099    0.169379611    0.210341463
 179   Q   :    0.148564383   -0.098962474   -0.283747828
 180   Q   :   -0.171531649    0.236856777   -0.000569185
 181   Q   :    0.024902879   -0.143050327    0.287516607
 182   Q   :   -0.245497466    0.050553388   -0.058415746
 183   Q   :    0.145570662   -0.206530989    0.016874797
 184   Q   :    0.098679596    0.159014796    0.050598196
 185   Q   :   -0.273577548    0.022634809    0.128834311
 186   Q   :    0.095688646    0.109767626   -0.237347924
 187   Q   :    0.179797506   -0.123874790    0.110389566
 188   Q   :    0.028894079    0.260832819   -0.131417803
 189   Q   :   -0.241076538   -0.087596745    0.144105247
 190   Q   :    0.210580002   -0.173430065   -0.012297608
 191   Q   :    0.266609880    0.107390295    0.042889376
 192   Q   :   -0.239144665    0.180759608   -0.047283890
 193   Q   :   -0.030937320   -0.281333287    0.000541484
 194   Q   :    0.071884676    0.139851970    0.233171554
 195   Q   :   -0.121213406    0.092146477   -0.202247212
 196   Q   :    0.052208833   -0.223408010   -0.014419279
 197   Q   :    0.284771874    0.014722682    0.074716143
 198   Q   :   -0.221084462    0.032919297    0.221440624
 199   Q   :   -0.053431036   -0.038599581   -0.296315198
 200   Q   :    0.103303722   -0.150047010    0.178649580
 201   Q   :    0.019416296    0.007741176   -0.285950148
 202   Q   :   -0.116695204    0.141683591    0.099422408
 203   Q   :    0.038513757   -0.231580976   -0.144004444
 204   Q   :    0.125519525    0.058303283    0.254702618
 205   Q   :   -0.169021003    0.178097574   -0.109653466
 206   Q   :    0.237662079    0.000910101    0.155414682
 207   Q   :   -0.225537883    0.029714641    0.053587037
 208   Q   :    0.002896820   -0.034658780   -0.211464203
 209   Q   :   -0.068533156    0.145948007    0.229134880
 210   Q   :    0.073881069   -0.267688924   -0.008804501
 211   Q   :   -0.009371547    0.120389225   -0.233150465
 212   Q   :    0.188854750    0.056615116   -0.192314440
 213   Q   :    0.015003637    0.092094307    0.258721298
 214   Q   :   -0.200171469   -0.147070696   -0.072453186
 215   Q   :    0.029960534   -0.247173805   -0.073502021
 216   Q   :   -0.096016944    0.091704012    0.243645118
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 495   Q   :    0.132607605    0.028008926   -0.240035039
 496   Q   :   -0.098429052    0.223721644    0.142810620
 497   Q   :   -0.212995075   -0.007480561    0.205525309
 498   Q   :    0.258367767   -0.150923640   -0.015485217
 499   Q   :   -0.046469413    0.158461241   -0.193407514
 500   Q   :    0.260098516   -0.071655622   -0.186981015
 501   Q   :    0.081035731    0.032081313    0.292702606
 502   Q   :   -0.335522043    0.036687664   -0.114940782
 503   Q   :   -0.008823987   -0.201563714   -0.242190959
 504   Q   :   -0.114069830    0.286426206   -0.034623990
 505   Q   :    0.111297181   -0.081085239    0.269655331
 506   Q   :   -0.236321009   -0.111331374    0.079272070
 507   Q   :    0.238331320   -0.111644754    0.020137548
 508   Q   :   -0.015580707    0.228765043   -0.100543746
 509   Q   :   -0.223923275    0.048354808    0.161437220
 510   Q   :    0.134709451   -0.207163194   -0.012177234
 511   Q   :    0.078231944    0.158346974   -0.153926224
 512   Q   :   -0.274868766   -0.150300256   -0.072086830
 513   Q   :    0.249802603   -0.156728398   -0.008745863
 514   Q   :    0.024357324    0.308643249    0.081680615
 515   Q   :   -0.099835732    0.211503428   -0.180444055
 516   Q   :    0.045014562   -0.270671625   -0.092475302
 517   Q   :    0.052040930    0.061307271    0.267739923
 518   Q   :    0.157874501    0.247858304    0.104720820
 519   Q   :    0.033657499   -0.088988049   -0.272167146
 520   Q   :   -0.188323350   -0.153534412    0.170403667
 521   Q   :    0.149162645    0.228381138    0.009602539
 522   Q   :    0.072105880   -0.233834949   -0.111248379
 523   Q   :   -0.225299520    0.009941189    0.109318868
 524   Q   :    0.003530291   -0.279178440   -0.034174972
 525   Q   :    0.206294279    0.157623308   -0.039566643
 526   Q   :   -0.203162775    0.121357244    0.074994803
 527   Q   :   -0.271566364   -0.006629497   -0.057045482
 528   Q   :    0.186055045   -0.200877025    0.038636270
 529   Q   :    0.086114785    0.214769561    0.008334827
 530   Q   :   -0.130422736   -0.108940149    0.165949501
 531   Q   :    0.192131015    0.206334364    0.009717930
 532   Q   :   -0.055813760   -0.095641323   -0.181201793
 533   Q   :    0.148369466    0.062838596   -0.176732519
 534   Q   :   -0.206951714    0.139244899    0.123411649
 535   Q   :    0.050778296   -0.199074796    0.055670870
 536   Q   :   -0.259305310    0.156431367    0.105901415
 537   Q   :    0.208623730    0.084873919   -0.114067292
 538   Q   :    0.057405441   -0.239233544    0.011177920
 539   Q   :   -0.265408895    0.158788563    0.030497628
 540   Q   :    0.162812116   -0.061452089    0.226115076
 541   Q   :    0.099878230   -0.093415683   -0.263619774
 542   Q   :   -0.093423072    0.081555681   -0.208557213
 543   Q   :    0.207940684    0.097726179    0.165157205
 544   Q   :   -0.108748163   -0.174159305    0.044601925
 545   Q   :    0.074560489    0.252441574   -0.147822012
 546   Q   :   -0.142544825   -0.205497292   -0.089773665
 547   Q   :    0.066427888   -0.043744471    0.235893504
 548   Q   :    0.208983732   -0.148490899    0.024108225
 549   Q   :   -0.086938521    0.150607019   -0.248334688
 550   Q   :   -0.136339248    0.001474926    0.218130561
 551   Q   :    0.111819987   -0.038124861    0.255727739
 552   Q   :    0.072135171   -0.150947505   -0.249703786
 553   Q   :   -0.180394306    0.186475713   -0.009981482
 554   Q   :   -0.222295341   -0.168541310   -0.124241179
 555   Q   :   -0.016648192    0.132097467    0.241722052
 556   Q   :    0.233020315    0.029239444   -0.125357141
 557   Q   :    0.062798873   -0.110612458   -0.206179383
 558   Q   :    0.147946401    0.106730916    0.161982848
 559   Q   :   -0.209577056   -0.003364053    0.058851109
 560   Q   :    0.188110417   -0.087584768    0.130442601
 561   Q   :   -0.201150310    0.169116703    0.065437177
 562   Q   :    0.002144958   -0.071823281   -0.205846739
 563   Q   :    0.061359236    0.197022000    0.187249322
 564   Q   :   -0.194964732   -0.151995590   -0.016457245
 565   Q   :    0.140844893   -0.031971019   -0.172259308
 566   Q   :   -0.210001703   -0.158588085   -0.168816277
 567   Q   :   -0.012181934    0.259105998    0.014655134
 568   Q   :    0.221059651   -0.119148300    0.156751754
 569   Q   :   -0.082094085    0.069472127   -0.238147538
 570   Q   :    0.022160443    0.133523748    0.223311310
 571   Q   :    0.058175908   -0.207544547    0.020071188
 572   Q   :   -0.241283968    0.079811052    0.143030554
 573   Q   :    0.192428259    0.139511143   -0.123012947
 574   Q   :    0.052169573   -0.222900013   -0.008712865
 575   Q   :    0.216962887   -0.112710399    0.007482758
 576   Q   :   -0.072711470    0.230750405   -0.045249291
 577   Q   :   -0.154064955   -0.129605110    0.043604683
 578   Q   :   -0.033724666    0.045938488    0.247859347
 579   Q   :    0.121153605    0.176879541   -0.215980188
 580   Q   :   -0.080741609   -0.229228820   -0.041106369
 581   Q   :   -0.032288241   -0.003395199   -0.273174852
 582   Q   :    0.158887603   -0.174922101    0.171400870
 583   Q   :   -0.131745577    0.173264201    0.105836429
 584   Q   :    0.021422278    0.191335358   -0.146987795
 585   Q   :   -0.091795365   -0.047734593    0.199548977
 586   Q   :    0.069640306   -0.136058197   -0.051606184
 587   Q   :    0.140350974    0.120773192    0.193979208
 588   Q   :   -0.245136722   -0.045440893   -0.033799964
 589   Q   :    0.107480051   -0.073839261   -0.157068431
 590   Q   :    0.066075672    0.248648940   -0.049917763
 591   Q   :   -0.117902164   -0.092268527    0.251139994
 592   Q   :    0.043807537   -0.162087290   -0.196342957
 593   Q   :   -0.088904748    0.184861581   -0.188487392
 594   Q   :   -0.099775377   -0.247637516    0.033061283
 595   Q   :    0.190792656    0.055787949    0.146088365
 596   Q   :   -0.047299836    0.055260375    0.264300970
 597   Q   :    0.241057290   -0.131326938   -0.116234555
 598   Q   :   -0.188713778    0.086555159   -0.145322741
 599   Q   :    0.143883078   -0.223489978   -0.064888488
 600   Q   :   -0.057098689    0.096830832    0.219622693
 601   Q   :   -0.089834553    0.115860767   -0.147734526
 602   Q   :    0.131299237   -0.192364999    0.149970529
 603   Q   :    0.124087920    0.248920482   -0.133653019
 604   Q   :   -0.244458296   -0.067116756   -0.014694081
 605   Q   :    0.248656847    0.058308604    0.079839000
 606   Q   :   -0.257943498    0.053169963    0.115617506
 607   Q   :    0.006526907   -0.116455951   -0.198976772
 608   Q   :    0.087460265    0.130063327    0.206700058
 609   Q   :    0.013898099   -0.278503901   -0.023526034
 610   Q   :   -0.097678158    0.140963277   -0.187931416
 611   Q   :    0.210493129    0.165712011   -0.127621768
 612   Q   :    0.004570453   -0.105278074    0.254013889
 613   Q   :   -0.205489755   -0.072644495   -0.130026338

Difference to translation invariance:
           :    0.0004380868   -0.0007083623    0.0000154865

Difference to rotation invariance:
           :    0.0145908699    0.0036412453   -0.0232386049

Norm of the cartesian gradient     ...    6.1582367311
RMS gradient                       ...    0.1436036621
MAX gradient                       ...    0.3355220430

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

Total SCF gradient time            ...      182.717 sec

One electron gradient       ....      21.906 sec  ( 12.0%)
RI-J Coulomb gradient       ....       9.564 sec  (  5.2%)
COSX gradient               ....     115.567 sec  ( 63.2%)
XC gradient                 ....      13.974 sec  (  7.6%)

Maximum memory used throughout the entire SCFGRAD-calculation: 757.8 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                                         ... final051.orca.gbw
Electron density                                ... final051.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (23.201817, 19.933230 21.400208)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.07134       0.30727      -2.78164
Nuclear contribution   :     11.07170      -9.06181      11.46374
                        -----------------------------------------
Total Dipole Moment    :     11.00036      -8.75454       8.68209
                        -----------------------------------------
Magnitude (a.u.)       :     16.52358
Magnitude (Debye)      :     41.99959



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002095     0.001453     0.001265 
Rotational constants in MHz :    62.813856    43.565526    37.924143 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -2.394121   -16.175337     2.378078 
x,y,z [Debye]:    -6.085372   -41.114439     6.044594 

 

Timings for individual modules:

Sum of individual times         ...      817.316 sec (=  13.622 min)
GTO integral calculation        ...       12.234 sec (=   0.204 min)   1.5 %
SCF iterations                  ...      618.339 sec (=  10.306 min)  75.7 %
SCF Gradient evaluation         ...      186.743 sec (=   3.112 min)  22.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 13 minutes 44 seconds 809 msec
