
                                 *****************
                                 * 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 = final028.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  11.34  10.29  8.91  #1
| 28>   H  12.31  10.17  8.31  #2
| 29>   H  10.45  10.43  8.34  #3
| 30>   C  11.54  11.45  9.91  #4
| 31>   H  12.45  11.3  10.48  #5
| 32>   H  11.82  12.38  9.32  #6
| 33>   C  10.34  11.71  10.85  #7
| 34>   H  10.12  10.81  11.36  #8
| 35>   H  9.52  12.21  10.3  #9
| 36>   C  10.73  12.71  11.92  #10
| 37>   H  11.24  13.61  11.44  #11
| 38>   H  11.44  12.27  12.63  #12
| 39>   O  9.6  13.33  12.68  #13
| 40>   H  9.69  13.23  13.65  #14
| 41>   O  11.14  9.1  9.69  #15
| 42>   H  10.98  8.35  9.11  #16
| 43>   O  10.64  7.69  7.45  #17
| 44>   H  10.18  6.89  7.8  #18
| 45>   H  9.96  8.37  7.5  #19
| 46>   O  8.99  16.29  12.48  #20
| 47>   H  9.66  16.48  13.13  #21
| 48>   H  9.14  15.33  12.46  #22
| 49>   O  11.4  8.74  12.45  #23
| 50>   H  11.19  7.81  12.75  #24
| 51>   H  11.14  8.82  11.51  #25
| 52>   O  8.24  9.68  7.33  #26
| 53>   H  7.43  10.27  7.31  #27
| 54>   H  8.05  9.16  6.52  #28
| 55>   O  7.18  12.38  11.14  #29
| 56>   H  7  13.18  10.61  #30
| 57>   H  7.97  12.56  11.64  #31
| 58>   O  12.52  6.36  5.89  #32
| 59>   H  12.26  6.95  6.56  #33
| 60>   H  12.54  5.41  6.12  #34
| 61>   O  8.12  14.02  8.43  #35
| 62>   H  7.49  14.71  8.73  #36
| 63>   H  8.92  14.52  8.25  #37
| 64>   O  5.99  10.46  9.03  #38
| 65>   H  6.73  11.01  9.44  #39
| 66>   H  5.31  11.08  8.84  #40
| 67>   O  10.23  17.27  10.01  #41
| 68>   H  10.95  16.68  10.14  #42
| 69>   H  9.62  17.11  10.75  #43
| 70>   O  7.57  8.26  4.76  #44
| 71>   H  6.77  7.74  4.87  #45
| 72>   H  8.33  7.7  4.72  #46
| 73>   O  5.8  14.75  9.97  #47
| 74>   H  4.92  14.66  10.36  #48
| 75>   H  6.01  15.59  10.44  #49
| 76>   O  10.26  12.13  15.09  #50
| 77>   H  10.96  11.43  14.98  #51
| 78>   H  9.46  11.64  14.98  #52
| 79>   O  11.71  5.8  13.86  #53
| 80>   H  10.94  5.22  13.89  #54
| 81>   H  12.43  5.17  13.67  #55
| 82>   O  5.98  11.83  13.37  #56
| 83>   H  6.07  12.76  13.35  #57
| 84>   H  6.07  11.62  12.43  #58
| 85>   O  10.04  7.33  4.71  #59
| 86>   H  10.13  6.39  4.55  #60
| 87>   H  10.24  7.39  5.66  #61
| 88>   O  11.02  16.46  14.22  #62
| 89>   H  11.76  15.86  14.11  #63
| 90>   H  11.32  17.25  13.66  #64
| 91>   O  10.33  5.38  8.77  #65
| 92>   H  10.08  4.53  8.39  #66
| 93>   H  11.23  5.35  8.96  #67
| 94>   O  12.72  16.22  10.86  #68
| 95>   H  13.37  15.57  10.57  #69
| 96>   H  12.62  15.81  11.77  #70
| 97>   O  9.79  12.01  6.91  #71
| 98>   H  9.17  12.63  7.28  #72
| 99>   H  9.47  11.09  7.07  #73
|100>   O  6.06  11.79  6.42  #74
|101>   H  6.46  11.38  5.61  #75
|102>   H  6.65  12.33  6.94  #76
|103>   O  3.91  12.95  11.15  #77
|104>   H  4.87  13.08  11.34  #78
|105>   H  3.41  13.16  11.92  #79
|106>   O  8.32  19.05  11.97  #80
|107>   H  7.91  18.25  12.16  #81
|108>   H  7.76  19.48  11.28  #82
|109>   O  14.4  9.06  12.31  #83
|110>   H  14.66  9.18  11.43  #84
|111>   H  13.47  8.78  12.3  #85
|112>   O  12.55  10.1  14.57  #86
|113>   H  12.1  9.59  13.87  #87
|114>   H  12.63  9.57  15.36  #88
|115>   Q  0.6645  13.05$  13.13$  0.72$
|116>   Q  0.6645  11.45$  12.88$  0.79$
|117>   Q  -1.3290  12.23$  13.18$  1.04$
|118>   Q  0.6645  11.24$  2.12$  3.61$
|119>   Q  0.6645  10.39$  2.51$  2.47$
|120>   Q  -1.3290  10.51$  2.19$  3.25$
|121>   Q  0.6645  10.8$  16.19$  7.19$
|122>   Q  0.6645  9.92$  16.49$  8.37$
|123>   Q  -1.3290  10.09$  16.19$  7.6$
|124>   Q  0.6645  15.83$  12.72$  7.5$
|125>   Q  0.6645  15.66$  11.27$  8.01$
|126>   Q  -1.3290  15.44$  11.97$  7.62$
|127>   Q  0.6645  3.97$  17.4$  14.49$
|128>   Q  0.6645  3.41$  18.79$  14.47$
|129>   Q  -1.3290  3.43$  18$  14.23$
|130>   Q  0.6645  13.24$  7.54$  16.46$
|131>   Q  0.6645  12.17$  6.93$  15.42$
|132>   Q  -1.3290  12.48$  7.41$  16.08$
|133>   Q  0.6645  15.75$  6.41$  17.98$
|134>   Q  0.6645  15.34$  6.67$  16.47$
|135>   Q  -1.3290  15.19$  6.59$  17.31$
|136>   Q  0.6645  13.27$  6.26$  2.93$
|137>   Q  0.6645  14.01$  5.86$  1.68$
|138>   Q  -1.3290  13.91$  5.97$  2.5$
|139>   Q  0.6645  13.85$  17.64$  10.55$
|140>   Q  0.6645  14.87$  18.24$  11.34$
|141>   Q  -1.3290  14.58$  17.98$  10.63$
|142>   Q  0.6645  18.52$  12.09$  3.15$
|143>   Q  0.6645  19.22$  10.9$  2.68$
|144>   Q  -1.3290  19.01$  11.67$  2.63$
|145>   Q  0.6645  8.57$  20.09$  7.44$
|146>   Q  0.6645  7.19$  20.14$  6.66$
|147>   Q  -1.3290  7.96$  19.85$  6.92$
|148>   Q  0.6645  15.2$  14.56$  8.87$
|149>   Q  0.6645  15.08$  13.63$  10.1$
|150>   Q  -1.3290  14.89$  14.31$  9.63$
|151>   Q  0.6645  5.31$  19.99$  8.56$
|152>   Q  0.6645  4.05$  19.72$  7.65$
|153>   Q  -1.3290  4.63$  20.18$  8.08$
|154>   Q  0.6645  5.57$  16.88$  19.18$
|155>   Q  0.6645  4.44$  16.47$  18.29$
|156>   Q  -1.3290  5.22$  16.63$  18.45$
|157>   Q  0.6645  14.2$  11.12$  13.16$
|158>   Q  0.6645  15.19$  12.01$  13.95$
|159>   Q  -1.3290  14.74$  11.75$  13.29$
|160>   Q  0.6645  7.78$  8.61$  14.08$
|161>   Q  0.6645  8.19$  8.65$  12.63$
|162>   Q  -1.3290  7.64$  8.67$  13.25$
|163>   Q  0.6645  1.99$  8.2$  12.94$
|164>   Q  0.6645  3.29$  8.52$  12.27$
|165>   Q  -1.3290  2.52$  8.67$  12.48$
|166>   Q  0.6645  8.59$  3.98$  12.58$
|167>   Q  0.6645  7.75$  3.67$  11.46$
|168>   Q  -1.3290  8.42$  3.52$  11.93$
|169>   Q  0.6645  8.78$  18.3$  19.95$
|170>   Q  0.6645  9.21$  18.37$  21.61$
|171>   Q  -1.3290  8.69$  18.33$  20.85$
|172>   Q  0.6645  3.45$  18.03$  9.55$
|173>   Q  0.6645  4.62$  17.45$  8.73$
|174>   Q  -1.3290  3.87$  17.43$  9.12$
|175>   Q  0.6645  17.96$  9.34$  8.82$
|176>   Q  0.6645  18.03$  10.82$  8.86$
|177>   Q  -1.3290  17.72$  10.12$  8.6$
|178>   Q  0.6645  9.06$  4.8$  14.92$
|179>   Q  0.6645  9.74$  3.46$  14.63$
|180>   Q  -1.3290  9.42$  4.22$  14.43$
|181>   Q  0.6645  15.32$  5.57$  3.75$
|182>   Q  0.6645  16.89$  5.36$  3.67$
|183>   Q  -1.3290  16.13$  5.42$  4.08$
|184>   Q  0.6645  14.07$  14.73$  3.16$
|185>   Q  0.6645  14.13$  14.05$  4.49$
|186>   Q  -1.3290  14.41$  14.2$  3.72$
|187>   Q  0.6645  14.94$  3$  9.01$
|188>   Q  0.6645  13.92$  3.61$  8.07$
|189>   Q  -1.3290  14.56$  3.65$  8.57$
|190>   Q  0.6645  7.62$  7.47$  10.33$
|191>   Q  0.6645  8.69$  6.5$  10.12$
|192>   Q  -1.3290  8.21$  6.97$  10.57$
|193>   Q  0.6645  15.74$  7.62$  11.79$
|194>   Q  0.6645  16.74$  7.39$  12.89$
|195>   Q  -1.3290  16.34$  7.19$  12.18$
|196>   Q  0.6645  3.82$  9.53$  3.85$
|197>   Q  0.6645  3.44$  9.32$  2.32$
|198>   Q  -1.3290  3.92$  9.31$  3.01$
|199>   Q  0.6645  6.58$  19.79$  15.37$
|200>   Q  0.6645  7.24$  19.36$  14.15$
|201>   Q  -1.3290  6.92$  19.23$  14.86$
|202>   Q  0.6645  15.95$  7.97$  14.83$
|203>   Q  0.6645  14.51$  8.4$  14.4$
|204>   Q  -1.3290  15.12$  8.11$  14.92$
|205>   Q  0.6645  6.03$  4.68$  11.66$
|206>   Q  0.6645  7.06$  5.95$  11.75$
|207>   Q  -1.3290  6.58$  5.26$  12.04$
|208>   Q  0.6645  9.4$  13.95$  18.5$
|209>   Q  0.6645  8.48$  15.09$  18.8$
|210>   Q  -1.3290  8.76$  14.33$  18.9$
|211>   Q  0.6645  2.61$  8.08$  8.87$
|212>   Q  0.6645  2.11$  8.59$  10.34$
|213>   Q  -1.3290  2.07$  8.42$  9.46$
|214>   Q  0.6645  7.12$  11.74$  20.66$
|215>   Q  0.6645  7.46$  13.02$  19.91$
|216>   Q  -1.3290  6.96$  12.49$  20.32$
|217>   Q  0.6645  7.15$  9.8$  18.41$
|218>   Q  0.6645  5.87$  8.96$  18.18$
|219>   Q  -1.3290  6.58$  9.36$  17.95$
|220>   Q  0.6645  14.21$  12.55$  20.38$
|221>   Q  0.6645  14.5$  11.82$  21.78$
|222>   Q  -1.3290  14.35$  12.49$  21.22$
|223>   Q  0.6645  5.81$  18.67$  10.43$
|224>   Q  0.6645  5.33$  20.13$  10.66$
|225>   Q  -1.3290  5.81$  19.51$  10.34$
|226>   Q  0.6645  1.94$  6.12$  14.06$
|227>   Q  0.6645  3.39$  6.05$  14.55$
|228>   Q  -1.3290  2.7$  5.77$  14.11$
|229>   Q  0.6645  15.1$  7.41$  6.99$
|230>   Q  0.6645  14.67$  8.76$  6.37$
|231>   Q  -1.3290  14.73$  8.18$  6.98$
|232>   Q  0.6645  15.57$  1.21$  10.67$
|233>   Q  0.6645  14.73$  0.4$  9.69$
|234>   Q  -1.3290  15.17$  1.06$  9.93$
|235>   Q  0.6645  17.29$  14.56$  7.34$
|236>   Q  0.6645  16.16$  15.53$  6.92$
|237>   Q  -1.3290  16.51$  14.87$  7.32$
|238>   Q  0.6645  10.72$  20.43$  8.33$
|239>   Q  0.6645  10.32$  19.31$  9.43$
|240>   Q  -1.3290  10.21$  19.96$  8.84$
|241>   Q  0.6645  19.24$  8.46$  11.43$
|242>   Q  0.6645  18.02$  7.56$  10.94$
|243>   Q  -1.3290  18.77$  7.97$  10.9$
|244>   Q  0.6645  11.48$  10.63$  22.2$
|245>   Q  0.6645  10.02$  10.94$  21.68$
|246>   Q  -1.3290  10.9$  10.97$  21.68$
|247>   Q  0.6645  16.07$  3.71$  4.61$
|248>   Q  0.6645  14.99$  2.59$  4.54$
|249>   Q  -1.3290  15.75$  2.96$  4.42$
|250>   Q  0.6645  2.7$  11.51$  17.25$
|251>   Q  0.6645  3.25$  10.6$  16.18$
|252>   Q  -1.3290  2.7$  11.19$  16.51$
|253>   Q  0.6645  14.07$  14.3$  13.28$
|254>   Q  0.6645  14.09$  15.73$  13.53$
|255>   Q  -1.3290  13.71$  15.01$  13.37$
|256>   Q  0.6645  13.97$  16.48$  17.72$
|257>   Q  0.6645  15.08$  17.56$  17.88$
|258>   Q  -1.3290  14.38$  17.23$  17.58$
|259>   Q  0.6645  20.79$  12.02$  12.92$
|260>   Q  0.6645  19.61$  12.99$  13.24$
|261>   Q  -1.3290  20.14$  12.35$  13.39$
|262>   Q  0.6645  12.75$  3.08$  5.64$
|263>   Q  0.6645  11.64$  3.22$  6.78$
|264>   Q  -1.3290  12.35$  3.4$  6.32$
|265>   Q  0.6645  20.4$  7.72$  9.62$
|266>   Q  0.6645  21.95$  8.12$  9.33$
|267>   Q  -1.3290  21.15$  7.81$  9.15$
|268>   Q  0.6645  12.38$  8.95$  1.47$
|269>   Q  0.6645  12.24$  9.74$  2.69$
|270>   Q  -1.3290  12.13$  9.64$  1.87$
|271>   Q  0.6645  16.63$  9.72$  21.06$
|272>   Q  0.6645  15.76$  9.06$  22.15$
|273>   Q  -1.3290  16.41$  9.06$  21.57$
|274>   Q  0.6645  3.2$  15.55$  9.08$
|275>   Q  0.6645  2.84$  14.11$  9.61$
|276>   Q  -1.3290  2.91$  14.76$  9$
|277>   Q  0.6645  7.18$  17.58$  7.75$
|278>   Q  0.6645  6.04$  16.91$  7$
|279>   Q  -1.3290  6.58$  17.02$  7.63$
|280>   Q  0.6645  9.8$  8.26$  2.99$
|281>   Q  0.6645  10.28$  9.14$  1.79$
|282>   Q  -1.3290  9.8$  8.5$  2.15$
|283>   Q  0.6645  13.51$  1.31$  3.79$
|284>   Q  0.6645  13.3$  2.82$  3.09$
|285>   Q  -1.3290  13.28$  2.19$  3.75$
|286>   Q  0.6645  16.11$  5.11$  12.11$
|287>   Q  0.6645  17.11$  4$  12$
|288>   Q  -1.3290  16.41$  4.33$  12.23$
|289>   Q  0.6645  5.84$  3.07$  9.76$
|290>   Q  0.6645  4.77$  3.2$  10.79$
|291>   Q  -1.3290  5.43$  3.45$  10.38$
|292>   Q  0.6645  10.48$  21.88$  13.35$
|293>   Q  0.6645  11.79$  22.18$  14.04$
|294>   Q  -1.3290  11.09$  21.76$  13.94$
|295>   Q  0.6645  4.24$  7.13$  7.19$
|296>   Q  0.6645  2.8$  7.14$  6.71$
|297>   Q  -1.3290  3.51$  7.48$  6.98$
|298>   Q  0.6645  18.4$  7.63$  15.11$
|299>   Q  0.6645  18.48$  8.67$  14$
|300>   Q  -1.3290  18.1$  8.12$  14.49$
|301>   Q  0.6645  9.29$  8.59$  19.26$
|302>   Q  0.6645  8.18$  7.9$  19.82$
|303>   Q  -1.3290  8.65$  8.55$  19.76$
|304>   Q  0.6645  19$  13.04$  8.82$
|305>   Q  0.6645  19.67$  12.85$  10.24$
|306>   Q  -1.3290  19.16$  12.69$  9.59$
|307>   Q  0.6645  19.75$  13.28$  6.9$
|308>   Q  0.6645  18.49$  13.13$  5.91$
|309>   Q  -1.3290  18.93$  13.32$  6.64$
|310>   Q  0.6645  4.5$  13.19$  2.77$
|311>   Q  0.6645  5.71$  13.79$  2.02$
|312>   Q  -1.3290  5.29$  13.55$  2.71$
|313>   Q  0.6645  9.69$  6.9$  0.94$
|314>   Q  0.6645  10.72$  6.59$  -0.05$
|315>   Q  -1.3290  10$  6.48$  0.29$
|316>   Q  0.6645  11.73$  11.31$  4.08$
|317>   Q  0.6645  12.55$  12.3$  3.39$
|318>   Q  -1.3290  12.4$  11.78$  3.99$
|319>   Q  0.6645  8.56$  15.09$  3.57$
|320>   Q  0.6645  8.96$  14.36$  2.35$
|321>   Q  -1.3290  8.74$  15.04$  2.74$
|322>   Q  0.6645  16.98$  13.77$  18.62$
|323>   Q  0.6645  17.96$  14.69$  19.4$
|324>   Q  -1.3290  17.73$  14.14$  18.8$
|325>   Q  0.6645  4.75$  7.39$  3.64$
|326>   Q  0.6645  4.62$  6.66$  5.1$
|327>   Q  -1.3290  4.98$  6.85$  4.29$
|328>   Q  0.6645  1.6$  14.75$  12.32$
|329>   Q  0.6645  1.79$  14.32$  13.82$
|330>   Q  -1.3290  1.8$  14.21$  12.98$
|331>   Q  0.6645  18.08$  14.28$  11.57$
|332>   Q  0.6645  19.08$  15.01$  12.28$
|333>   Q  -1.3290  18.69$  14.32$  12.11$
|334>   Q  0.6645  17.28$  11.98$  20.44$
|335>   Q  0.6645  16.35$  11.61$  19.3$
|336>   Q  -1.3290  16.84$  11.45$  19.98$
|337>   Q  0.6645  12.45$  22.04$  16.99$
|338>   Q  0.6645  11.78$  20.67$  17.24$
|339>   Q  -1.3290  12.42$  21.23$  17.2$
|340>   Q  0.6645  12.64$  15.05$  6.59$
|341>   Q  0.6645  13.39$  16.46$  6.5$
|342>   Q  -1.3290  12.74$  15.9$  6.45$
|343>   Q  0.6645  20.05$  10.33$  12.98$
|344>   Q  0.6645  20.7$  9.06$  13.59$
|345>   Q  -1.3290  20.11$  9.47$  13.13$
|346>   Q  0.6645  7.3$  8.81$  2.37$
|347>   Q  0.6645  5.81$  9.4$  2.23$
|348>   Q  -1.3290  6.63$  9.2$  2$
|349>   Q  0.6645  9.53$  19.2$  15.35$
|350>   Q  0.6645  10.59$  20.36$  15.51$
|351>   Q  -1.3290  9.95$  19.86$  15.78$
|352>   Q  0.6645  15.42$  19.87$  13.13$
|353>   Q  0.6645  15.09$  18.5$  13.6$
|354>   Q  -1.3290  15.07$  19.13$  13.06$
|355>   Q  0.6645  13.43$  8.13$  4.14$
|356>   Q  0.6645  11.94$  7.65$  4.26$
|357>   Q  -1.3290  12.62$  8.08$  3.92$
|358>   Q  0.6645  8.44$  4.58$  3.78$
|359>   Q  0.6645  9.7$  3.83$  3.97$
|360>   Q  -1.3290  9.2$  4.48$  4.1$
|361>   Q  0.6645  6.44$  5.4$  7.39$
|362>   Q  0.6645  6.07$  6.66$  8.21$
|363>   Q  -1.3290  5.95$  6.03$  7.65$
|364>   Q  0.6645  12.3$  16.01$  2.84$
|365>   Q  0.6645  12.35$  14.97$  1.72$
|366>   Q  -1.3290  12.66$  15.61$  2.18$
|367>   Q  0.6645  10.9$  19.17$  18.85$
|368>   Q  0.6645  9.82$  19.82$  17.87$
|369>   Q  -1.3290  10.24$  19.69$  18.62$
|370>   Q  0.6645  14.4$  10.49$  17.73$
|371>   Q  0.6645  15$  9.14$  17.3$
|372>   Q  -1.3290  14.4$  9.68$  17.56$
|373>   Q  0.6645  16.75$  18.25$  4.16$
|374>   Q  0.6645  15.54$  18.36$  3.22$
|375>   Q  -1.3290  16.02$  18$  3.81$
|376>   Q  0.6645  15.15$  10.24$  1.6$
|377>   Q  0.6645  13.7$  10.11$  1.31$
|378>   Q  -1.3290  14.48$  10.23$  1.12$
|379>   Q  0.6645  11.35$  21.21$  6.27$
|380>   Q  0.6645  11.32$  22.59$  7.21$
|381>   Q  -1.3290  11.46$  21.72$  6.95$
|382>   Q  0.6645  16.1$  5.58$  6.34$
|383>   Q  0.6645  15.63$  4.93$  7.69$
|384>   Q  -1.3290  16.1$  5.47$  7.18$
|385>   Q  0.6645  11.09$  20.2$  4.09$
|386>   Q  0.6645  12.45$  19.96$  4.73$
|387>   Q  -1.3290  11.85$  20.42$  4.38$
|388>   Q  0.6645  11.72$  16.8$  18.91$
|389>   Q  0.6645  12.7$  17.88$  18.52$
|390>   Q  -1.3290  12.04$  17.55$  18.93$
|391>   Q  0.6645  17.38$  16.95$  11.17$
|392>   Q  0.6645  16.11$  16.29$  10.65$
|393>   Q  -1.3290  16.88$  16.32$  11.03$
|394>   Q  0.6645  7.94$  1.24$  11.98$
|395>   Q  0.6645  8.44$  -0.15$  11.55$
|396>   Q  -1.3290  7.88$  0.49$  11.59$
|397>   Q  0.6645  4.43$  7.72$  15.47$
|398>   Q  0.6645  4.54$  6.68$  16.69$
|399>   Q  -1.3290  4.28$  6.99$  15.91$
|400>   Q  0.6645  6.99$  15.04$  13.9$
|401>   Q  0.6645  5.6$  15.33$  14.37$
|402>   Q  -1.3290  6.17$  14.98$  13.87$
|403>   Q  0.6645  0.87$  11.19$  8.89$
|404>   Q  0.6645  -0.46$  10.63$  8.56$
|405>   Q  -1.3290  0.07$  11.22$  8.9$
|406>   Q  0.6645  14.32$  3.79$  12.94$
|407>   Q  0.6645  13.11$  2.97$  13.26$
|408>   Q  -1.3290  13.52$  3.68$  13.11$
|409>   Q  0.6645  3.52$  19.5$  11.91$
|410>   Q  0.6645  2.17$  19.49$  11.44$
|411>   Q  -1.3290  2.96$  19.46$  11.33$
|412>   Q  0.6645  18.83$  6.44$  3.54$
|413>   Q  0.6645  19.51$  5.03$  4.09$
|414>   Q  -1.3290  19.03$  5.57$  3.56$
|415>   Q  0.6645  2.16$  17.37$  17.04$
|416>   Q  0.6645  2.05$  15.98$  17.5$
|417>   Q  -1.3290  2.36$  16.73$  17.52$
|418>   Q  0.6645  16.94$  12.46$  4.62$
|419>   Q  0.6645  16.91$  13.86$  4.02$
|420>   Q  -1.3290  17.29$  13.12$  4.23$
|421>   Q  0.6645  15.15$  8.4$  9.08$
|422>   Q  0.6645  15.98$  9.46$  9.44$
|423>   Q  -1.3290  15.54$  8.81$  9.63$
|424>   Q  0.6645  7.07$  1.39$  8.59$
|425>   Q  0.6645  8.01$  2.05$  9.56$
|426>   Q  -1.3290  7.66$  1.92$  8.81$
|427>   Q  0.6645  14.11$  10.66$  4.99$
|428>   Q  0.6645  15.09$  10.84$  6.15$
|429>   Q  -1.3290  14.78$  10.48$  5.44$
|430>   Q  0.6645  6.53$  10.93$  3.39$
|431>   Q  0.6645  6.67$  12.39$  3.57$
|432>   Q  -1.3290  6.86$  11.61$  3.73$
|433>   Q  0.6645  18.79$  4.3$  9.95$
|434>   Q  0.6645  19.15$  4.92$  11.25$
|435>   Q  -1.3290  18.95$  4.28$  10.77$
|436>   Q  0.6645  19.36$  15.79$  9.64$
|437>   Q  0.6645  20.76$  15.69$  9.23$
|438>   Q  -1.3290  19.93$  15.8$  9.08$
|439>   Q  0.6645  6.61$  14.6$  4.67$
|440>   Q  0.6645  7.03$  15.18$  5.96$
|441>   Q  -1.3290  7.12$  14.65$  5.31$
|442>   Q  0.6645  10.88$  22.34$  10.79$
|443>   Q  0.6645  10.38$  21.07$  10.33$
|444>   Q  -1.3290  10.66$  21.57$  10.92$
|445>   Q  0.6645  16.7$  16.26$  3.27$
|446>   Q  0.6645  16.73$  15.38$  1.97$
|447>   Q  -1.3290  17.03$  15.88$  2.58$
|448>   Q  0.6645  11.73$  2.98$  10.7$
|449>   Q  0.6645  10.25$  2.72$  11.22$
|450>   Q  -1.3290  11$  2.55$  10.77$
|451>   Q  0.6645  7.91$  3.56$  7.24$
|452>   Q  0.6645  8.46$  4.52$  6.18$
|453>   Q  -1.3290  8.13$  4.32$  6.94$
|454>   Q  0.6645  7.79$  17.01$  17.55$
|455>   Q  0.6645  9.33$  16.79$  17.65$
|456>   Q  -1.3290  8.53$  16.9$  17.95$
|457>   Q  0.6645  12.78$  14.71$  19.33$
|458>   Q  0.6645  14.15$  15.33$  19.75$
|459>   Q  -1.3290  13.57$  15$  19.2$
|460>   Q  0.6645  5.16$  16.51$  16.48$
|461>   Q  0.6645  3.8$  15.89$  16.01$
|462>   Q  -1.3290  4.55$  16.26$  15.92$
|463>   Q  0.6645  16.31$  10$  3.82$
|464>   Q  0.6645  17.46$  9.54$  2.94$
|465>   Q  -1.3290  16.72$  9.9$  3.09$
|466>   Q  0.6645  8.8$  11.93$  1.2$
|467>   Q  0.6645  9.74$  12.22$  2.39$
|468>   Q  -1.3290  9.37$  12.38$  1.67$
|469>   Q  0.6645  10.2$  4.32$  1.27$
|470>   Q  0.6645  11.03$  3.27$  0.6$
|471>   Q  -1.3290  10.32$  3.59$  0.91$
|472>   Q  0.6645  21.95$  9.41$  6.27$
|473>   Q  0.6645  21.03$  8.63$  7.24$
|474>   Q  -1.3290  21.26$  9.26$  6.73$
|475>   Q  0.6645  19.91$  8.95$  3.04$
|476>   Q  0.6645  19.21$  9.26$  4.37$
|477>   Q  -1.3290  19.35$  8.83$  3.67$
|478>   Q  0.6645  18.24$  3.06$  8.26$
|479>   Q  0.6645  17.56$  4.5$  7.77$
|480>   Q  -1.3290  18.2$  3.94$  8.05$
|481>   Q  0.6645  10.2$  1.53$  6.09$
|482>   Q  0.6645  9.43$  1.86$  7.32$
|483>   Q  -1.3290  10.07$  1.94$  6.79$
|484>   Q  0.6645  15.18$  18.68$  9.05$
|485>   Q  0.6645  14.93$  19.79$  8$
|486>   Q  -1.3290  15.35$  19.14$  8.35$
|487>   Q  0.6645  16.02$  16.56$  14.91$
|488>   Q  0.6645  14.76$  17$  15.77$
|489>   Q  -1.3290  15.31$  16.99$  15.09$
|490>   Q  0.6645  4.31$  17.43$  5.85$
|491>   Q  0.6645  4.46$  15.82$  5.84$
|492>   Q  -1.3290  4.7$  16.66$  5.69$
|493>   Q  0.6645  13.14$  6.49$  18.52$
|494>   Q  0.6645  11.72$  5.86$  18.78$
|495>   Q  -1.3290  12.54$  6.1$  18.98$
|496>   Q  0.6645  6.22$  5.31$  3.36$
|497>   Q  0.6645  6.62$  4.39$  2.16$
|498>   Q  -1.3290  6.52$  4.62$  2.99$
|499>   Q  0.6645  3.13$  13.72$  15.61$
|500>   Q  0.6645  1.69$  13.9$  16.18$
|501>   Q  -1.3290  2.44$  14.14$  15.8$
|502>   Q  0.6645  11.13$  9.51$  18.33$
|503>   Q  0.6645  11.11$  8.32$  17.57$
|504>   Q  -1.3290  10.76$  8.85$  18.03$
|505>   Q  0.6645  11.42$  8.48$  21.07$
|506>   Q  0.6645  12.56$  7.56$  20.77$
|507>   Q  -1.3290  12.05$  7.99$  21.27$
|508>   Q  0.6645  2.64$  10.36$  8.94$
|509>   Q  0.6645  3.23$  11.55$  9.71$
|510>   Q  -1.3290  2.84$  11.16$  9.07$
|511>   Q  0.6645  4.86$  17.35$  11.99$
|512>   Q  0.6645  6.06$  16.53$  12.53$
|513>   Q  -1.3290  5.62$  17$  11.94$
|514>   Q  0.6645  8.76$  11.34$  4.09$
|515>   Q  0.6645  9.77$  11.81$  5.08$
|516>   Q  -1.3290  9.57$  11.59$  4.28$
|517>   Q  0.6645  15.27$  17.83$  7.09$
|518>   Q  0.6645  15.25$  17.41$  5.5$
|519>   Q  -1.3290  15.13$  17.32$  6.35$
|520>   Q  0.6645  4.32$  10.56$  6.16$
|521>   Q  0.6645  3.82$  9.09$  6.08$
|522>   Q  -1.3290  3.89$  9.88$  5.82$
|523>   Q  0.6645  8.41$  0.09$  5.73$
|524>   Q  0.6645  8.98$  0.89$  4.54$
|525>   Q  -1.3290  8.99$  0.28$  5.15$
|526>   Q  0.6645  7.8$  5.03$  16.64$
|527>   Q  0.6645  8.53$  6.41$  16.29$
|528>   Q  -1.3290  8.4$  5.58$  16.42$
|529>   Q  0.6645  4.64$  14.17$  21.99$
|530>   Q  0.6645  6$  13.62$  21.53$
|531>   Q  -1.3290  5.49$  14.19$  21.9$
|532>   Q  0.6645  12.44$  20.96$  11.23$
|533>   Q  0.6645  13.64$  20.25$  11.87$
|534>   Q  -1.3290  13.24$  20.89$  11.47$
|535>   Q  0.6645  10.44$  14.31$  20.14$
|536>   Q  0.6645  11.05$  15.5$  20.87$
|537>   Q  -1.3290  11.07$  14.84$  20.38$
|538>   Q  0.6645  8.67$  18.42$  5.87$
|539>   Q  0.6645  8.8$  16.9$  5.86$
|540>   Q  -1.3290  8.77$  17.66$  5.51$
|541>   Q  0.6645  11.15$  12.34$  18.3$
|542>   Q  0.6645  10.68$  12.78$  16.92$
|543>   Q  -1.3290  10.78$  12.89$  17.73$
|544>   Q  0.6645  5.49$  10.5$  14.96$
|545>   Q  0.6645  5.68$  9.63$  16.21$
|546>   Q  -1.3290  5.25$  9.95$  15.55$
|547>   Q  0.6645  9.12$  8.83$  16.06$
|548>   Q  0.6645  7.66$  8.69$  16.43$
|549>   Q  -1.3290  8.36$  8.51$  16$
|550>   Q  0.6645  5.25$  6.77$  12.45$
|551>   Q  0.6645  5.67$  8.28$  12.78$
|552>   Q  -1.3290  5.22$  7.63$  12.44$
|553>   Q  0.6645  5.97$  15.84$  21.24$
|554>   Q  0.6645  7.02$  17.12$  21.19$
|555>   Q  -1.3290  6.26$  16.68$  21.14$
|556>   Q  0.6645  18.6$  19.67$  9.89$
|557>   Q  0.6645  17.19$  19.05$  9.38$
|558>   Q  -1.3290  17.99$  19.06$  9.65$
|559>   Q  0.6645  5.58$  3.15$  13.91$
|560>   Q  0.6645  6.56$  4.31$  13.84$
|561>   Q  -1.3290  6.13$  3.72$  14.23$
|562>   Q  0.6645  11.11$  14.89$  17.26$
|563>   Q  0.6645  11.1$  16.07$  16.18$
|564>   Q  -1.3290  10.94$  15.69$  16.95$
|565>   Q  0.6645  14.14$  1.08$  13.73$
|566>   Q  0.6645  13.32$  0.67$  12.64$
|567>   Q  -1.3290  13.43$  1.08$  13.33$
|568>   Q  0.6645  16.62$  18.67$  16.13$
|569>   Q  0.6645  17.29$  19.78$  16.99$
|570>   Q  -1.3290  17.01$  19.4$  16.28$
|571>   Q  0.6645  3.15$  4.56$  9.41$
|572>   Q  0.6645  4.12$  5.09$  8.51$
|573>   Q  -1.3290  3.39$  4.79$  8.69$
|574>   Q  0.6645  1.48$  10.62$  12.6$
|575>   Q  0.6645  0.85$  12.04$  12.6$
|576>   Q  -1.3290  0.94$  11.24$  12.83$
|577>   Q  0.6645  12.75$  5.05$  11.13$
|578>   Q  0.6645  13.45$  4.75$  9.82$
|579>   Q  -1.3290  12.91$  5.12$  10.3$
|580>   Q  0.6645  12.55$  12.61$  5.61$
|581>   Q  0.6645  13.61$  12.59$  6.77$
|582>   Q  -1.3290  13.04$  12.95$  6.25$
|583>   Q  0.6645  14.67$  13.59$  18.12$
|584>   Q  0.6645  15.72$  13.01$  17.11$
|585>   Q  -1.3290  15.27$  13.05$  17.86$
|586>   Q  0.6645  18.07$  15.5$  15.03$
|587>   Q  0.6645  17.63$  15.24$  13.64$
|588>   Q  -1.3290  17.51$  15.34$  14.43$
|589>   Q  0.6645  3.04$  10.17$  18.84$
|590>   Q  0.6645  4.01$  11.21$  19.61$
|591>   Q  -1.3290  3.75$  10.48$  19.22$
|592>   Q  0.6645  15.71$  11.85$  11.4$
|593>   Q  0.6645  17.26$  11.88$  10.98$
|594>   Q  -1.3290  16.41$  11.99$  10.9$
|595>   Q  0.6645  5.73$  8.79$  9.39$
|596>   Q  0.6645  5.51$  7.79$  10.56$
|597>   Q  -1.3290  5.64$  8.03$  9.75$
|598>   Q  0.6645  19.3$  10.81$  15.35$
|599>   Q  0.6645  18.42$  9.82$  16.05$
|600>   Q  -1.3290  18.8$  10.55$  15.95$
|601>   Q  0.6645  4.59$  13.54$  6.4$
|602>   Q  0.6645  3.68$  14.39$  7.21$
|603>   Q  -1.3290  4$  14.13$  6.49$
|604>   Q  0.6645  12.89$  10.36$  18.99$
|605>   Q  0.6645  12.12$  11.28$  19.98$
|606>   Q  -1.3290  12.31$  10.95$  19.22$
|607>   Q  0.6645  7.67$  9.95$  22.37$
|608>   Q  0.6645  8.32$  9.93$  21.03$
|609>   Q  -1.3290  8.12$  10.32$  21.77$
|610>   Q  0.6645  17.36$  11.97$  15.66$
|611>   Q  0.6645  16.88$  13.38$  15.21$
|612>   Q  -1.3290  16.82$  12.65$  15.62$
|613>   Q  0.6645  17.02$  4.29$  14.37$
|614>   Q  0.6645  17.8$  4.23$  15.63$
|615>   Q  -1.3290  17.58$  4.55$  14.91$
|616>   Q  0.6645  19.48$  10.6$  5.99$
|617>   Q  0.6645  18.13$  10.19$  6.62$
|618>   Q  -1.3290  18.66$  10.42$  5.98$
|619>   Q  0.6645  10.49$  18.69$  11.99$
|620>   Q  0.6645  11.24$  19.59$  12.96$
|621>   Q  -1.3290  11$  18.85$  12.65$
|622>   Q  0.6645  11.97$  16.95$  4.65$
|623>   Q  0.6645  10.55$  17.3$  4.2$
|624>   Q  -1.3290  11.4$  17.28$  4.12$
|625> *
|626> 
|627>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     11.340000   10.290000    8.910000
  H     12.310000   10.170000    8.310000
  H     10.450000   10.430000    8.340000
  C     11.540000   11.450000    9.910000
  H     12.450000   11.300000   10.480000
  H     11.820000   12.380000    9.320000
  C     10.340000   11.710000   10.850000
  H     10.120000   10.810000   11.360000
  H      9.520000   12.210000   10.300000
  C     10.730000   12.710000   11.920000
  H     11.240000   13.610000   11.440000
  H     11.440000   12.270000   12.630000
  O      9.600000   13.330000   12.680000
  H      9.690000   13.230000   13.650000
  O     11.140000    9.100000    9.690000
  H     10.980000    8.350000    9.110000
  O     10.640000    7.690000    7.450000
  H     10.180000    6.890000    7.800000
  H      9.960000    8.370000    7.500000
  O      8.990000   16.290000   12.480000
  H      9.660000   16.480000   13.130000
  H      9.140000   15.330000   12.460000
  O     11.400000    8.740000   12.450000
  H     11.190000    7.810000   12.750000
  H     11.140000    8.820000   11.510000
  O      8.240000    9.680000    7.330000
  H      7.430000   10.270000    7.310000
  H      8.050000    9.160000    6.520000
  O      7.180000   12.380000   11.140000
  H      7.000000   13.180000   10.610000
  H      7.970000   12.560000   11.640000
  O     12.520000    6.360000    5.890000
  H     12.260000    6.950000    6.560000
  H     12.540000    5.410000    6.120000
  O      8.120000   14.020000    8.430000
  H      7.490000   14.710000    8.730000
  H      8.920000   14.520000    8.250000
  O      5.990000   10.460000    9.030000
  H      6.730000   11.010000    9.440000
  H      5.310000   11.080000    8.840000
  O     10.230000   17.270000   10.010000
  H     10.950000   16.680000   10.140000
  H      9.620000   17.110000   10.750000
  O      7.570000    8.260000    4.760000
  H      6.770000    7.740000    4.870000
  H      8.330000    7.700000    4.720000
  O      5.800000   14.750000    9.970000
  H      4.920000   14.660000   10.360000
  H      6.010000   15.590000   10.440000
  O     10.260000   12.130000   15.090000
  H     10.960000   11.430000   14.980000
  H      9.460000   11.640000   14.980000
  O     11.710000    5.800000   13.860000
  H     10.940000    5.220000   13.890000
  H     12.430000    5.170000   13.670000
  O      5.980000   11.830000   13.370000
  H      6.070000   12.760000   13.350000
  H      6.070000   11.620000   12.430000
  O     10.040000    7.330000    4.710000
  H     10.130000    6.390000    4.550000
  H     10.240000    7.390000    5.660000
  O     11.020000   16.460000   14.220000
  H     11.760000   15.860000   14.110000
  H     11.320000   17.250000   13.660000
  O     10.330000    5.380000    8.770000
  H     10.080000    4.530000    8.390000
  H     11.230000    5.350000    8.960000
  O     12.720000   16.220000   10.860000
  H     13.370000   15.570000   10.570000
  H     12.620000   15.810000   11.770000
  O      9.790000   12.010000    6.910000
  H      9.170000   12.630000    7.280000
  H      9.470000   11.090000    7.070000
  O      6.060000   11.790000    6.420000
  H      6.460000   11.380000    5.610000
  H      6.650000   12.330000    6.940000
  O      3.910000   12.950000   11.150000
  H      4.870000   13.080000   11.340000
  H      3.410000   13.160000   11.920000
  O      8.320000   19.050000   11.970000
  H      7.910000   18.250000   12.160000
  H      7.760000   19.480000   11.280000
  O     14.400000    9.060000   12.310000
  H     14.660000    9.180000   11.430000
  H     13.470000    8.780000   12.300000
  O     12.550000   10.100000   14.570000
  H     12.100000    9.590000   13.870000
  H     12.630000    9.570000   15.360000
  Q     13.050000   13.130000    0.720000
  Q     11.450000   12.880000    0.790000
  Q     12.230000   13.180000    1.040000
  Q     11.240000    2.120000    3.610000
  Q     10.390000    2.510000    2.470000
  Q     10.510000    2.190000    3.250000
  Q     10.800000   16.190000    7.190000
  Q      9.920000   16.490000    8.370000
  Q     10.090000   16.190000    7.600000
  Q     15.830000   12.720000    7.500000
  Q     15.660000   11.270000    8.010000
  Q     15.440000   11.970000    7.620000
  Q      3.970000   17.400000   14.490000
  Q      3.410000   18.790000   14.470000
  Q      3.430000   18.000000   14.230000
  Q     13.240000    7.540000   16.460000
  Q     12.170000    6.930000   15.420000
  Q     12.480000    7.410000   16.080000
  Q     15.750000    6.410000   17.980000
  Q     15.340000    6.670000   16.470000
  Q     15.190000    6.590000   17.310000
  Q     13.270000    6.260000    2.930000
  Q     14.010000    5.860000    1.680000
  Q     13.910000    5.970000    2.500000
  Q     13.850000   17.640000   10.550000
  Q     14.870000   18.240000   11.340000
  Q     14.580000   17.980000   10.630000
  Q     18.520000   12.090000    3.150000
  Q     19.220000   10.900000    2.680000
  Q     19.010000   11.670000    2.630000
  Q      8.570000   20.090000    7.440000
  Q      7.190000   20.140000    6.660000
  Q      7.960000   19.850000    6.920000
  Q     15.200000   14.560000    8.870000
  Q     15.080000   13.630000   10.100000
  Q     14.890000   14.310000    9.630000
  Q      5.310000   19.990000    8.560000
  Q      4.050000   19.720000    7.650000
  Q      4.630000   20.180000    8.080000
  Q      5.570000   16.880000   19.180000
  Q      4.440000   16.470000   18.290000
  Q      5.220000   16.630000   18.450000
  Q     14.200000   11.120000   13.160000
  Q     15.190000   12.010000   13.950000
  Q     14.740000   11.750000   13.290000
  Q      7.780000    8.610000   14.080000
  Q      8.190000    8.650000   12.630000
  Q      7.640000    8.670000   13.250000
  Q      1.990000    8.200000   12.940000
  Q      3.290000    8.520000   12.270000
  Q      2.520000    8.670000   12.480000
  Q      8.590000    3.980000   12.580000
  Q      7.750000    3.670000   11.460000
  Q      8.420000    3.520000   11.930000
  Q      8.780000   18.300000   19.950000
  Q      9.210000   18.370000   21.610000
  Q      8.690000   18.330000   20.850000
  Q      3.450000   18.030000    9.550000
  Q      4.620000   17.450000    8.730000
  Q      3.870000   17.430000    9.120000
  Q     17.960000    9.340000    8.820000
  Q     18.030000   10.820000    8.860000
  Q     17.720000   10.120000    8.600000
  Q      9.060000    4.800000   14.920000
  Q      9.740000    3.460000   14.630000
  Q      9.420000    4.220000   14.430000
  Q     15.320000    5.570000    3.750000
  Q     16.890000    5.360000    3.670000
  Q     16.130000    5.420000    4.080000
  Q     14.070000   14.730000    3.160000
  Q     14.130000   14.050000    4.490000
  Q     14.410000   14.200000    3.720000
  Q     14.940000    3.000000    9.010000
  Q     13.920000    3.610000    8.070000
  Q     14.560000    3.650000    8.570000
  Q      7.620000    7.470000   10.330000
  Q      8.690000    6.500000   10.120000
  Q      8.210000    6.970000   10.570000
  Q     15.740000    7.620000   11.790000
  Q     16.740000    7.390000   12.890000
  Q     16.340000    7.190000   12.180000
  Q      3.820000    9.530000    3.850000
  Q      3.440000    9.320000    2.320000
  Q      3.920000    9.310000    3.010000
  Q      6.580000   19.790000   15.370000
  Q      7.240000   19.360000   14.150000
  Q      6.920000   19.230000   14.860000
  Q     15.950000    7.970000   14.830000
  Q     14.510000    8.400000   14.400000
  Q     15.120000    8.110000   14.920000
  Q      6.030000    4.680000   11.660000
  Q      7.060000    5.950000   11.750000
  Q      6.580000    5.260000   12.040000
  Q      9.400000   13.950000   18.500000
  Q      8.480000   15.090000   18.800000
  Q      8.760000   14.330000   18.900000
  Q      2.610000    8.080000    8.870000
  Q      2.110000    8.590000   10.340000
  Q      2.070000    8.420000    9.460000
  Q      7.120000   11.740000   20.660000
  Q      7.460000   13.020000   19.910000
  Q      6.960000   12.490000   20.320000
  Q      7.150000    9.800000   18.410000
  Q      5.870000    8.960000   18.180000
  Q      6.580000    9.360000   17.950000
  Q     14.210000   12.550000   20.380000
  Q     14.500000   11.820000   21.780000
  Q     14.350000   12.490000   21.220000
  Q      5.810000   18.670000   10.430000
  Q      5.330000   20.130000   10.660000
  Q      5.810000   19.510000   10.340000
  Q      1.940000    6.120000   14.060000
  Q      3.390000    6.050000   14.550000
  Q      2.700000    5.770000   14.110000
  Q     15.100000    7.410000    6.990000
  Q     14.670000    8.760000    6.370000
  Q     14.730000    8.180000    6.980000
  Q     15.570000    1.210000   10.670000
  Q     14.730000    0.400000    9.690000
  Q     15.170000    1.060000    9.930000
  Q     17.290000   14.560000    7.340000
  Q     16.160000   15.530000    6.920000
  Q     16.510000   14.870000    7.320000
  Q     10.720000   20.430000    8.330000
  Q     10.320000   19.310000    9.430000
  Q     10.210000   19.960000    8.840000
  Q     19.240000    8.460000   11.430000
  Q     18.020000    7.560000   10.940000
  Q     18.770000    7.970000   10.900000
  Q     11.480000   10.630000   22.200000
  Q     10.020000   10.940000   21.680000
  Q     10.900000   10.970000   21.680000
  Q     16.070000    3.710000    4.610000
  Q     14.990000    2.590000    4.540000
  Q     15.750000    2.960000    4.420000
  Q      2.700000   11.510000   17.250000
  Q      3.250000   10.600000   16.180000
  Q      2.700000   11.190000   16.510000
  Q     14.070000   14.300000   13.280000
  Q     14.090000   15.730000   13.530000
  Q     13.710000   15.010000   13.370000
  Q     13.970000   16.480000   17.720000
  Q     15.080000   17.560000   17.880000
  Q     14.380000   17.230000   17.580000
  Q     20.790000   12.020000   12.920000
  Q     19.610000   12.990000   13.240000
  Q     20.140000   12.350000   13.390000
  Q     12.750000    3.080000    5.640000
  Q     11.640000    3.220000    6.780000
  Q     12.350000    3.400000    6.320000
  Q     20.400000    7.720000    9.620000
  Q     21.950000    8.120000    9.330000
  Q     21.150000    7.810000    9.150000
  Q     12.380000    8.950000    1.470000
  Q     12.240000    9.740000    2.690000
  Q     12.130000    9.640000    1.870000
  Q     16.630000    9.720000   21.060000
  Q     15.760000    9.060000   22.150000
  Q     16.410000    9.060000   21.570000
  Q      3.200000   15.550000    9.080000
  Q      2.840000   14.110000    9.610000
  Q      2.910000   14.760000    9.000000
  Q      7.180000   17.580000    7.750000
  Q      6.040000   16.910000    7.000000
  Q      6.580000   17.020000    7.630000
  Q      9.800000    8.260000    2.990000
  Q     10.280000    9.140000    1.790000
  Q      9.800000    8.500000    2.150000
  Q     13.510000    1.310000    3.790000
  Q     13.300000    2.820000    3.090000
  Q     13.280000    2.190000    3.750000
  Q     16.110000    5.110000   12.110000
  Q     17.110000    4.000000   12.000000
  Q     16.410000    4.330000   12.230000
  Q      5.840000    3.070000    9.760000
  Q      4.770000    3.200000   10.790000
  Q      5.430000    3.450000   10.380000
  Q     10.480000   21.880000   13.350000
  Q     11.790000   22.180000   14.040000
  Q     11.090000   21.760000   13.940000
  Q      4.240000    7.130000    7.190000
  Q      2.800000    7.140000    6.710000
  Q      3.510000    7.480000    6.980000
  Q     18.400000    7.630000   15.110000
  Q     18.480000    8.670000   14.000000
  Q     18.100000    8.120000   14.490000
  Q      9.290000    8.590000   19.260000
  Q      8.180000    7.900000   19.820000
  Q      8.650000    8.550000   19.760000
  Q     19.000000   13.040000    8.820000
  Q     19.670000   12.850000   10.240000
  Q     19.160000   12.690000    9.590000
  Q     19.750000   13.280000    6.900000
  Q     18.490000   13.130000    5.910000
  Q     18.930000   13.320000    6.640000
  Q      4.500000   13.190000    2.770000
  Q      5.710000   13.790000    2.020000
  Q      5.290000   13.550000    2.710000
  Q      9.690000    6.900000    0.940000
  Q     10.720000    6.590000   -0.050000
  Q     10.000000    6.480000    0.290000
  Q     11.730000   11.310000    4.080000
  Q     12.550000   12.300000    3.390000
  Q     12.400000   11.780000    3.990000
  Q      8.560000   15.090000    3.570000
  Q      8.960000   14.360000    2.350000
  Q      8.740000   15.040000    2.740000
  Q     16.980000   13.770000   18.620000
  Q     17.960000   14.690000   19.400000
  Q     17.730000   14.140000   18.800000
  Q      4.750000    7.390000    3.640000
  Q      4.620000    6.660000    5.100000
  Q      4.980000    6.850000    4.290000
  Q      1.600000   14.750000   12.320000
  Q      1.790000   14.320000   13.820000
  Q      1.800000   14.210000   12.980000
  Q     18.080000   14.280000   11.570000
  Q     19.080000   15.010000   12.280000
  Q     18.690000   14.320000   12.110000
  Q     17.280000   11.980000   20.440000
  Q     16.350000   11.610000   19.300000
  Q     16.840000   11.450000   19.980000
  Q     12.450000   22.040000   16.990000
  Q     11.780000   20.670000   17.240000
  Q     12.420000   21.230000   17.200000
  Q     12.640000   15.050000    6.590000
  Q     13.390000   16.460000    6.500000
  Q     12.740000   15.900000    6.450000
  Q     20.050000   10.330000   12.980000
  Q     20.700000    9.060000   13.590000
  Q     20.110000    9.470000   13.130000
  Q      7.300000    8.810000    2.370000
  Q      5.810000    9.400000    2.230000
  Q      6.630000    9.200000    2.000000
  Q      9.530000   19.200000   15.350000
  Q     10.590000   20.360000   15.510000
  Q      9.950000   19.860000   15.780000
  Q     15.420000   19.870000   13.130000
  Q     15.090000   18.500000   13.600000
  Q     15.070000   19.130000   13.060000
  Q     13.430000    8.130000    4.140000
  Q     11.940000    7.650000    4.260000
  Q     12.620000    8.080000    3.920000
  Q      8.440000    4.580000    3.780000
  Q      9.700000    3.830000    3.970000
  Q      9.200000    4.480000    4.100000
  Q      6.440000    5.400000    7.390000
  Q      6.070000    6.660000    8.210000
  Q      5.950000    6.030000    7.650000
  Q     12.300000   16.010000    2.840000
  Q     12.350000   14.970000    1.720000
  Q     12.660000   15.610000    2.180000
  Q     10.900000   19.170000   18.850000
  Q      9.820000   19.820000   17.870000
  Q     10.240000   19.690000   18.620000
  Q     14.400000   10.490000   17.730000
  Q     15.000000    9.140000   17.300000
  Q     14.400000    9.680000   17.560000
  Q     16.750000   18.250000    4.160000
  Q     15.540000   18.360000    3.220000
  Q     16.020000   18.000000    3.810000
  Q     15.150000   10.240000    1.600000
  Q     13.700000   10.110000    1.310000
  Q     14.480000   10.230000    1.120000
  Q     11.350000   21.210000    6.270000
  Q     11.320000   22.590000    7.210000
  Q     11.460000   21.720000    6.950000
  Q     16.100000    5.580000    6.340000
  Q     15.630000    4.930000    7.690000
  Q     16.100000    5.470000    7.180000
  Q     11.090000   20.200000    4.090000
  Q     12.450000   19.960000    4.730000
  Q     11.850000   20.420000    4.380000
  Q     11.720000   16.800000   18.910000
  Q     12.700000   17.880000   18.520000
  Q     12.040000   17.550000   18.930000
  Q     17.380000   16.950000   11.170000
  Q     16.110000   16.290000   10.650000
  Q     16.880000   16.320000   11.030000
  Q      7.940000    1.240000   11.980000
  Q      8.440000   -0.150000   11.550000
  Q      7.880000    0.490000   11.590000
  Q      4.430000    7.720000   15.470000
  Q      4.540000    6.680000   16.690000
  Q      4.280000    6.990000   15.910000
  Q      6.990000   15.040000   13.900000
  Q      5.600000   15.330000   14.370000
  Q      6.170000   14.980000   13.870000
  Q      0.870000   11.190000    8.890000
  Q     -0.460000   10.630000    8.560000
  Q      0.070000   11.220000    8.900000
  Q     14.320000    3.790000   12.940000
  Q     13.110000    2.970000   13.260000
  Q     13.520000    3.680000   13.110000
  Q      3.520000   19.500000   11.910000
  Q      2.170000   19.490000   11.440000
  Q      2.960000   19.460000   11.330000
  Q     18.830000    6.440000    3.540000
  Q     19.510000    5.030000    4.090000
  Q     19.030000    5.570000    3.560000
  Q      2.160000   17.370000   17.040000
  Q      2.050000   15.980000   17.500000
  Q      2.360000   16.730000   17.520000
  Q     16.940000   12.460000    4.620000
  Q     16.910000   13.860000    4.020000
  Q     17.290000   13.120000    4.230000
  Q     15.150000    8.400000    9.080000
  Q     15.980000    9.460000    9.440000
  Q     15.540000    8.810000    9.630000
  Q      7.070000    1.390000    8.590000
  Q      8.010000    2.050000    9.560000
  Q      7.660000    1.920000    8.810000
  Q     14.110000   10.660000    4.990000
  Q     15.090000   10.840000    6.150000
  Q     14.780000   10.480000    5.440000
  Q      6.530000   10.930000    3.390000
  Q      6.670000   12.390000    3.570000
  Q      6.860000   11.610000    3.730000
  Q     18.790000    4.300000    9.950000
  Q     19.150000    4.920000   11.250000
  Q     18.950000    4.280000   10.770000
  Q     19.360000   15.790000    9.640000
  Q     20.760000   15.690000    9.230000
  Q     19.930000   15.800000    9.080000
  Q      6.610000   14.600000    4.670000
  Q      7.030000   15.180000    5.960000
  Q      7.120000   14.650000    5.310000
  Q     10.880000   22.340000   10.790000
  Q     10.380000   21.070000   10.330000
  Q     10.660000   21.570000   10.920000
  Q     16.700000   16.260000    3.270000
  Q     16.730000   15.380000    1.970000
  Q     17.030000   15.880000    2.580000
  Q     11.730000    2.980000   10.700000
  Q     10.250000    2.720000   11.220000
  Q     11.000000    2.550000   10.770000
  Q      7.910000    3.560000    7.240000
  Q      8.460000    4.520000    6.180000
  Q      8.130000    4.320000    6.940000
  Q      7.790000   17.010000   17.550000
  Q      9.330000   16.790000   17.650000
  Q      8.530000   16.900000   17.950000
  Q     12.780000   14.710000   19.330000
  Q     14.150000   15.330000   19.750000
  Q     13.570000   15.000000   19.200000
  Q      5.160000   16.510000   16.480000
  Q      3.800000   15.890000   16.010000
  Q      4.550000   16.260000   15.920000
  Q     16.310000   10.000000    3.820000
  Q     17.460000    9.540000    2.940000
  Q     16.720000    9.900000    3.090000
  Q      8.800000   11.930000    1.200000
  Q      9.740000   12.220000    2.390000
  Q      9.370000   12.380000    1.670000
  Q     10.200000    4.320000    1.270000
  Q     11.030000    3.270000    0.600000
  Q     10.320000    3.590000    0.910000
  Q     21.950000    9.410000    6.270000
  Q     21.030000    8.630000    7.240000
  Q     21.260000    9.260000    6.730000
  Q     19.910000    8.950000    3.040000
  Q     19.210000    9.260000    4.370000
  Q     19.350000    8.830000    3.670000
  Q     18.240000    3.060000    8.260000
  Q     17.560000    4.500000    7.770000
  Q     18.200000    3.940000    8.050000
  Q     10.200000    1.530000    6.090000
  Q      9.430000    1.860000    7.320000
  Q     10.070000    1.940000    6.790000
  Q     15.180000   18.680000    9.050000
  Q     14.930000   19.790000    8.000000
  Q     15.350000   19.140000    8.350000
  Q     16.020000   16.560000   14.910000
  Q     14.760000   17.000000   15.770000
  Q     15.310000   16.990000   15.090000
  Q      4.310000   17.430000    5.850000
  Q      4.460000   15.820000    5.840000
  Q      4.700000   16.660000    5.690000
  Q     13.140000    6.490000   18.520000
  Q     11.720000    5.860000   18.780000
  Q     12.540000    6.100000   18.980000
  Q      6.220000    5.310000    3.360000
  Q      6.620000    4.390000    2.160000
  Q      6.520000    4.620000    2.990000
  Q      3.130000   13.720000   15.610000
  Q      1.690000   13.900000   16.180000
  Q      2.440000   14.140000   15.800000
  Q     11.130000    9.510000   18.330000
  Q     11.110000    8.320000   17.570000
  Q     10.760000    8.850000   18.030000
  Q     11.420000    8.480000   21.070000
  Q     12.560000    7.560000   20.770000
  Q     12.050000    7.990000   21.270000
  Q      2.640000   10.360000    8.940000
  Q      3.230000   11.550000    9.710000
  Q      2.840000   11.160000    9.070000
  Q      4.860000   17.350000   11.990000
  Q      6.060000   16.530000   12.530000
  Q      5.620000   17.000000   11.940000
  Q      8.760000   11.340000    4.090000
  Q      9.770000   11.810000    5.080000
  Q      9.570000   11.590000    4.280000
  Q     15.270000   17.830000    7.090000
  Q     15.250000   17.410000    5.500000
  Q     15.130000   17.320000    6.350000
  Q      4.320000   10.560000    6.160000
  Q      3.820000    9.090000    6.080000
  Q      3.890000    9.880000    5.820000
  Q      8.410000    0.090000    5.730000
  Q      8.980000    0.890000    4.540000
  Q      8.990000    0.280000    5.150000
  Q      7.800000    5.030000   16.640000
  Q      8.530000    6.410000   16.290000
  Q      8.400000    5.580000   16.420000
  Q      4.640000   14.170000   21.990000
  Q      6.000000   13.620000   21.530000
  Q      5.490000   14.190000   21.900000
  Q     12.440000   20.960000   11.230000
  Q     13.640000   20.250000   11.870000
  Q     13.240000   20.890000   11.470000
  Q     10.440000   14.310000   20.140000
  Q     11.050000   15.500000   20.870000
  Q     11.070000   14.840000   20.380000
  Q      8.670000   18.420000    5.870000
  Q      8.800000   16.900000    5.860000
  Q      8.770000   17.660000    5.510000
  Q     11.150000   12.340000   18.300000
  Q     10.680000   12.780000   16.920000
  Q     10.780000   12.890000   17.730000
  Q      5.490000   10.500000   14.960000
  Q      5.680000    9.630000   16.210000
  Q      5.250000    9.950000   15.550000
  Q      9.120000    8.830000   16.060000
  Q      7.660000    8.690000   16.430000
  Q      8.360000    8.510000   16.000000
  Q      5.250000    6.770000   12.450000
  Q      5.670000    8.280000   12.780000
  Q      5.220000    7.630000   12.440000
  Q      5.970000   15.840000   21.240000
  Q      7.020000   17.120000   21.190000
  Q      6.260000   16.680000   21.140000
  Q     18.600000   19.670000    9.890000
  Q     17.190000   19.050000    9.380000
  Q     17.990000   19.060000    9.650000
  Q      5.580000    3.150000   13.910000
  Q      6.560000    4.310000   13.840000
  Q      6.130000    3.720000   14.230000
  Q     11.110000   14.890000   17.260000
  Q     11.100000   16.070000   16.180000
  Q     10.940000   15.690000   16.950000
  Q     14.140000    1.080000   13.730000
  Q     13.320000    0.670000   12.640000
  Q     13.430000    1.080000   13.330000
  Q     16.620000   18.670000   16.130000
  Q     17.290000   19.780000   16.990000
  Q     17.010000   19.400000   16.280000
  Q      3.150000    4.560000    9.410000
  Q      4.120000    5.090000    8.510000
  Q      3.390000    4.790000    8.690000
  Q      1.480000   10.620000   12.600000
  Q      0.850000   12.040000   12.600000
  Q      0.940000   11.240000   12.830000
  Q     12.750000    5.050000   11.130000
  Q     13.450000    4.750000    9.820000
  Q     12.910000    5.120000   10.300000
  Q     12.550000   12.610000    5.610000
  Q     13.610000   12.590000    6.770000
  Q     13.040000   12.950000    6.250000
  Q     14.670000   13.590000   18.120000
  Q     15.720000   13.010000   17.110000
  Q     15.270000   13.050000   17.860000
  Q     18.070000   15.500000   15.030000
  Q     17.630000   15.240000   13.640000
  Q     17.510000   15.340000   14.430000
  Q      3.040000   10.170000   18.840000
  Q      4.010000   11.210000   19.610000
  Q      3.750000   10.480000   19.220000
  Q     15.710000   11.850000   11.400000
  Q     17.260000   11.880000   10.980000
  Q     16.410000   11.990000   10.900000
  Q      5.730000    8.790000    9.390000
  Q      5.510000    7.790000   10.560000
  Q      5.640000    8.030000    9.750000
  Q     19.300000   10.810000   15.350000
  Q     18.420000    9.820000   16.050000
  Q     18.800000   10.550000   15.950000
  Q      4.590000   13.540000    6.400000
  Q      3.680000   14.390000    7.210000
  Q      4.000000   14.130000    6.490000
  Q     12.890000   10.360000   18.990000
  Q     12.120000   11.280000   19.980000
  Q     12.310000   10.950000   19.220000
  Q      7.670000    9.950000   22.370000
  Q      8.320000    9.930000   21.030000
  Q      8.120000   10.320000   21.770000
  Q     17.360000   11.970000   15.660000
  Q     16.880000   13.380000   15.210000
  Q     16.820000   12.650000   15.620000
  Q     17.020000    4.290000   14.370000
  Q     17.800000    4.230000   15.630000
  Q     17.580000    4.550000   14.910000
  Q     19.480000   10.600000    5.990000
  Q     18.130000   10.190000    6.620000
  Q     18.660000   10.420000    5.980000
  Q     10.490000   18.690000   11.990000
  Q     11.240000   19.590000   12.960000
  Q     11.000000   18.850000   12.650000
  Q     11.970000   16.950000    4.650000
  Q     10.550000   17.300000    4.200000
  Q     11.400000   17.280000    4.120000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   21.429494   19.445282   16.837460
   1 H     1.0000    0     1.008   23.262529   19.218515   15.703624
   2 H     1.0000    0     1.008   19.747638   19.709844   15.760316
   3 C     6.0000    0    12.011   21.807440   21.637364   18.727186
   4 H     1.0000    0     1.008   23.527090   21.353905   19.804330
   5 H     1.0000    0     1.008   22.336563   23.394810   17.612248
   6 C     6.0000    0    12.011   19.539768   22.128693   20.503529
   7 H     1.0000    0     1.008   19.124028   20.427940   21.467289
   8 H     1.0000    0     1.008   17.990193   23.073556   19.464179
   9 C     6.0000    0    12.011   20.276761   24.018419   22.525536
  10 H     1.0000    0     1.008   21.240522   25.719173   21.618467
  11 H     1.0000    0     1.008   21.618467   23.186940   23.867241
  12 O     8.0000    0    15.999   18.141371   25.190049   23.961727
  13 H     1.0000    0     1.008   18.311446   25.001077   25.794762
  14 O     8.0000    0    15.999   21.051549   17.196508   18.311446
  15 H     1.0000    0     1.008   20.749193   15.779213   17.215405
  16 O     8.0000    0    15.999   20.106686   14.531994   14.078460
  17 H     1.0000    0     1.008   19.237412   13.020213   14.739864
  18 H     1.0000    0     1.008   18.821672   15.817008   14.172946
  19 O     8.0000    0    15.999   16.988638   30.783639   23.583782
  20 H     1.0000    0     1.008   18.254754   31.142687   24.812104
  21 H     1.0000    0     1.008   17.272097   28.969502   23.545988
  22 O     8.0000    0    15.999   21.542878   16.516206   23.527090
  23 H     1.0000    0     1.008   21.146035   14.758761   24.094008
  24 H     1.0000    0     1.008   21.051549   16.667385   21.750748
  25 O     8.0000    0    15.999   15.571343   18.292549   13.851693
  26 H     1.0000    0     1.008   14.040665   19.407487   13.813898
  27 H     1.0000    0     1.008   15.212295   17.309891   12.321014
  28 O     8.0000    0    15.999   13.568234   23.394810   21.051549
  29 H     1.0000    0     1.008   13.228083   24.906590   20.049994
  30 H     1.0000    0     1.008   15.061117   23.734960   21.996412
  31 O     8.0000    0    15.999   23.659371   12.018658   11.130487
  32 H     1.0000    0     1.008   23.168042   13.133597   12.396603
  33 H     1.0000    0     1.008   23.697166   10.223418   11.565124
  34 O     8.0000    0    15.999   15.344576   26.493960   15.930391
  35 H     1.0000    0     1.008   14.154049   27.797871   16.497309
  36 H     1.0000    0     1.008   16.856357   27.438823   15.590241
  37 O     8.0000    0    15.999   11.319460   19.766535   17.064227
  38 H     1.0000    0     1.008   12.717857   20.805885   17.839015
  39 H     1.0000    0     1.008   10.034446   20.938166   16.705179
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 293 Q     0.6645    0     0.000   16.931946   27.136467    4.440856
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 295 Q     0.6645    0     0.000   32.087550   26.021529   35.186701
 296 Q     0.6645    0     0.000   33.939481   27.760077   36.660687
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 309 Q    -1.3290    0     0.000   31.822988   21.637364   37.756728
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 313 Q     0.6645    0     0.000   23.886138   28.440378   12.453295
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 316 Q     0.6645    0     0.000   37.889009   19.520871   24.528645
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 344 Q     0.6645    0     0.000   28.345892   17.272097   32.692262
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 347 Q     0.6645    0     0.000   29.366344   34.695372    6.084918
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 349 Q     0.6645    0     0.000   28.629351   19.350796    3.023562
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 359 Q     0.6645    0     0.000   23.527090   37.718934    8.938405
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 361 Q     0.6645    0     0.000   22.147590   31.747399   35.734721
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 365 Q     0.6645    0     0.000   30.443488   30.783639   20.125583
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 368 Q     0.6645    0     0.000   15.949289   -0.283459   21.826337
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 414 Q    -1.3290    0     0.000   13.454850   27.684488   10.034446
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 428 Q     0.6645    0     0.000   17.631145   31.728502   33.353666
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 461 Q     0.6645    0     0.000   27.892358   32.125344   29.800981
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 485 Q     0.6645    0     0.000   11.451740   31.237173   23.678268
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 503 Q     0.6645    0     0.000   11.338357   25.738070   40.685804
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 506 Q     0.6645    0     0.000   25.775864   38.266954   22.431049
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 509 Q     0.6645    0     0.000   20.881474   29.290755   39.438584
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 512 Q     0.6645    0     0.000   16.629590   31.936372   11.073795
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 515 Q     0.6645    0     0.000   20.182275   24.150700   31.974166
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 517 Q     0.6645    0     0.000   10.374596   19.842124   28.270303
 518 Q     0.6645    0     0.000   10.733644   18.198063   30.632461
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 520 Q     0.6645    0     0.000   17.234302   16.686282   30.349002
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 524 Q     0.6645    0     0.000   10.714747   15.646932   24.150700
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 526 Q     0.6645    0     0.000   11.281665   29.933262   40.137783
 527 Q     0.6645    0     0.000   13.265877   32.352111   40.043297
 528 Q    -1.3290    0     0.000   11.829686   31.520632   39.948810
 529 Q     0.6645    0     0.000   35.148906   37.170913   18.689391
 530 Q     0.6645    0     0.000   32.484392   35.999283   17.725631
 531 Q    -1.3290    0     0.000   33.996173   36.018180   18.235857
 532 Q     0.6645    0     0.000   10.544672    5.952637   26.286091
 533 Q     0.6645    0     0.000   12.396603    8.144720   26.153810
 534 Q    -1.3290    0     0.000   11.584021    7.029781   26.890803
 535 Q     0.6645    0     0.000   20.994857   28.138022   32.616673
 536 Q     0.6645    0     0.000   20.975960   30.367899   30.575769
 537 Q    -1.3290    0     0.000   20.673604   29.649803   32.030858
 538 Q     0.6645    0     0.000   26.720728    2.040904   25.945940
 539 Q     0.6645    0     0.000   25.171152    1.266117   23.886138
 540 Q    -1.3290    0     0.000   25.379022    2.040904   25.190049
 541 Q     0.6645    0     0.000   31.407248   35.281187   30.481283
 542 Q     0.6645    0     0.000   32.673365   37.378783   32.106447
 543 Q    -1.3290    0     0.000   32.144242   36.660687   30.764741
 544 Q     0.6645    0     0.000    5.952637    8.617151   17.782323
 545 Q     0.6645    0     0.000    7.785672    9.618706   16.081569
 546 Q    -1.3290    0     0.000    6.406172    9.051788   16.421720
 547 Q     0.6645    0     0.000    2.796795   20.068892   23.810549
 548 Q     0.6645    0     0.000    1.606267   22.752303   23.810549
 549 Q    -1.3290    0     0.000    1.776343   21.240522   24.245186
 550 Q     0.6645    0     0.000   24.094008    9.543117   21.032652
 551 Q     0.6645    0     0.000   25.416817    8.976199   18.557111
 552 Q    -1.3290    0     0.000   24.396364    9.675398   19.464179
 553 Q     0.6645    0     0.000   23.716063   23.829447   10.601364
 554 Q     0.6645    0     0.000   25.719173   23.791652   12.793446
 555 Q    -1.3290    0     0.000   24.642029   24.471953   11.810788
 556 Q     0.6645    0     0.000   27.722282   25.681378   34.241838
 557 Q     0.6645    0     0.000   29.706495   24.585337   32.333214
 558 Q    -1.3290    0     0.000   28.856118   24.660926   33.750509
 559 Q     0.6645    0     0.000   34.147351   29.290755   28.402584
 560 Q     0.6645    0     0.000   33.315872   28.799426   25.775864
 561 Q    -1.3290    0     0.000   33.089105   28.988399   27.268748
 562 Q     0.6645    0     0.000    5.744767   19.218515   35.602440
 563 Q     0.6645    0     0.000    7.577802   21.183830   37.057529
 564 Q    -1.3290    0     0.000    7.086473   19.804330   36.320536
 565 Q     0.6645    0     0.000   29.687598   22.393255   21.542878
 566 Q     0.6645    0     0.000   32.616673   22.449946   20.749193
 567 Q    -1.3290    0     0.000   31.010406   22.657816   20.598015
 568 Q     0.6645    0     0.000   10.828131   16.610693   17.744528
 569 Q     0.6645    0     0.000   10.412391   14.720967   19.955508
 570 Q    -1.3290    0     0.000   10.658055   15.174501   18.424830
 571 Q     0.6645    0     0.000   36.471714   20.427940   29.007296
 572 Q     0.6645    0     0.000   34.808755   18.557111   30.330104
 573 Q    -1.3290    0     0.000   35.526851   19.936611   30.141132
 574 Q     0.6645    0     0.000    8.673843   25.586892   12.094247
 575 Q     0.6645    0     0.000    6.954192   27.193159   13.624925
 576 Q    -1.3290    0     0.000    7.558905   26.701830   12.264323
 577 Q     0.6645    0     0.000   24.358570   19.577563   35.885899
 578 Q     0.6645    0     0.000   22.903481   21.316111   37.756728
 579 Q    -1.3290    0     0.000   23.262529   20.692501   36.320536
 580 Q     0.6645    0     0.000   14.494199   18.802775   42.273174
 581 Q     0.6645    0     0.000   15.722521   18.764981   39.740941
 582 Q    -1.3290    0     0.000   15.344576   19.501974   41.139338
 583 Q     0.6645    0     0.000   32.805646   22.620022   29.593111
 584 Q     0.6645    0     0.000   31.898577   25.284536   28.742734
 585 Q    -1.3290    0     0.000   31.785194   23.905036   29.517522
 586 Q     0.6645    0     0.000   32.163139    8.106925   27.155365
 587 Q     0.6645    0     0.000   33.637125    7.993542   29.536419
 588 Q    -1.3290    0     0.000   33.221385    8.598254   28.175817
 589 Q     0.6645    0     0.000   36.811865   20.031097   11.319460
 590 Q     0.6645    0     0.000   34.260735   19.256309   12.509987
 591 Q    -1.3290    0     0.000   35.262290   19.690946   11.300562
 592 Q     0.6645    0     0.000   19.823227   35.318981   22.657816
 593 Q     0.6645    0     0.000   21.240522   37.019735   24.490851
 594 Q    -1.3290    0     0.000   20.786987   35.621338   23.905036
 595 Q     0.6645    0     0.000   22.620022   32.030858    8.787227
 596 Q     0.6645    0     0.000   19.936611   32.692262    7.936850
 597 Q    -1.3290    0     0.000   21.542878   32.654468    7.785672

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.146865292874     0.00000000     0.00000000
 H      1   2   0     1.066114440386   116.10996346     0.00000000
 C      1   2   3     1.544538766105   107.92567427   234.91462416
 H      4   1   2     1.084204777706   110.19142956   308.47188080
 H      4   1   2     1.136397817668   108.08274276    57.20282855
 C      4   1   2     1.546350542406   114.79422162   182.55929621
 H      7   4   1     1.057591603598   108.14856717    55.83363123
 H      7   4   1     1.106752004742   110.41587912   285.31210746
 C      7   4   1     1.515585695367   109.90201181   171.04559065
 H     10   7   4     1.140394668525   109.79425524    48.56394013
 H     10   7   4     1.096266390984   111.04347472   289.89355202
 O     10   7   4     1.496295425376   115.95440615   164.70358103
 H     13  10   7     0.979285453788   113.04085115   125.82396384
 O      1   2   3     1.436836803538   108.36538030   119.63998674
 H     15   1   2     0.961509230325   109.98183004   294.09444084
 O     16  15   1     1.818460887674   149.86808671   349.91334150
 H     17  16  15     0.986965044974    93.30276731   207.11560584
 H     17  16  15     0.962964173788    80.11551827   309.74019286
 O     13  10   7     3.028811648155   121.56731230   245.53530444
 H     20  13  10     0.952627944163    90.47063073   277.16284624
 H     20  13  10     0.971853898485     5.68197460    79.48945414
 O      8   7   4     2.666720832783   139.27298278    37.69660936
 H     23   8   7     0.999499874937   138.08138507   197.21179098
 H     23   8   7     0.978570385818    54.29443007   273.81360959
 O     19  17  16     2.168732348631   169.27049928   202.64494218
 H     26  19  17     1.002297361066   176.43146140   113.92879116
 H     26  19  17     0.981121806913    84.15470714   346.81053434
 O      9   7   4     2.492007223103   123.98814746   164.84753514
 H     29   9   7     0.976370831191    92.63833568   155.01781213
 H     29   9   7     0.952102935611    53.89866108    46.52487596
 O     17  16  15     2.781528356857   123.99653066   106.07270959
 H     32  17  16     0.929838695689    26.29740140   335.60277554
 H     32  17  16     0.977650244208   110.27431163    85.60076439
 O     30  29   9     2.590829982843   129.99401299    24.38674604
 H     35  30  29     0.981325634028    72.13405574   185.58806184
 H     35  30  29     0.960416576283   133.35997391   276.86016864
 O     27  26  28     2.251244100492   123.46043972   125.09407842
 H     38  27  26     1.009058967553    83.53190154    74.76696815
 H     38  27  26     0.939627585802   111.35243720   178.02380767
 O     20  13  10     2.932388105282   107.28121787    20.05943298
 H     41  20  13     0.939893611001    89.86487483   324.37821685
 H     41  20  13     0.972265395867    15.97185310   139.86303860
 O     28  26  19     2.034207462379   173.98023860   211.45498798
 H     44  28  26     0.960468635615   109.69332887   259.16086972
 H     44  28  26     0.944880944881    96.26045780   144.48807272
 O     30  29   9     2.077137453324   153.26182276   182.30822086
 H     47  30  29     0.966747123089   109.34248327   355.56414882
 H     47  30  29     0.985190336940   111.98230995    99.10967600
 O     14  13  10     1.899605222145   146.88471491   324.50807697
 H     50  14  13     0.996042167782   122.28419946    24.46457226
 H     50  14  13     0.944563391203    87.59160668   281.09287578
 O     24  23   8     2.354272711476   152.81164313   191.06813456
 H     53  24  23     0.964468765694   110.59462047   172.18122001
 H     53  24  23     0.975397354928   128.50917157   297.74037407
 O     29   9   7     2.591408883214   135.26837768     8.20668960
 H     56  29   9     0.934558719396    74.08477119   104.11467236
 H     56  29   9     0.967367561995    33.57125834   245.36829140
 O     46  44  28     1.749599954275   155.74224834   304.53714309
 H     59  46  44     0.957757798193   107.47882715   184.79823016
 H     59  46  44     0.972676719162   100.50590556    78.75727715
 O     21  20  13     1.743014629887   166.69858234    18.91386630
 H     62  21  20     0.959009906101   122.51491702    18.99441426
 H     62  21  20     1.013755394560    82.90662123   117.89485784
 O     18  17  16     1.800971959804   146.28284051   296.91463119
 H     65  18  17     0.964053940400   120.35436290   234.90229151
 H     65  18  17     0.920326029187   102.70740641   354.62769212
 O     42  41  20     1.965426162439   152.55596790   270.48182988
 H     68  42  41     0.963898334888   130.91250562   204.44651126
 H     68  42  41     1.003095209838   109.76834142    90.73039814
 O      3   1   2     2.230896680709   133.05408101   298.33977058
 H     71   3   1     0.951682720238   113.88646793   257.45627319
 H     71   3   1     0.987117014340    48.08152373   162.18965446
 O     27  26  28     2.231456923178   154.83484963   300.38041044
 H     74  27  26     0.992068546019    78.26357704    27.67107748
 H     74  27  26     0.953991614219    77.78805891   268.07303308
 O     48  47  30     2.137358182430   130.82369994   338.02359414
 H     77  48  47     0.987218314255    60.41363614    40.94994028
 H     77  48  47     0.941806774238   112.00383778   141.27844151
 O     43  41  20     2.634767541929   122.73907908   136.30357000
 H     80  43  41     0.918803569867    71.02368817   162.00122300
 H     80  43  41     0.987218314255   106.07889504    60.53753304
 O     23   8   7     3.020264889045   112.06018275     3.16849051
 H     83  23   8     0.925418824101   109.68727133   303.45122432
 H     83  23   8     0.971287804927    11.14733959   224.19322718
 O     51  50  14     2.113078323205   173.01635075    32.19574078
 H     86  51  50     0.976012295005    96.95683693   268.96208706
 H     86  51  50     0.954672718789   104.59122249   156.14312318
 Q     71   3   1     7.085061749907   122.40171668    64.86327023
 Q     89  71   3     1.620925661466    58.91604406   126.66424649
 Q     90  89  71     0.872295821382    22.58434227    37.39763541
 Q     34  32  17     4.337533861539   126.49663545   111.67802286
 Q     92  34  32     1.474516870029   114.80574630   343.65408247
 Q     92  34  32     0.816945530620   117.24655437   311.92317903
 Q     37  35  30     2.728900877643   164.85060950   212.44343820
 Q     95  37  35     1.502264956657    54.09400125    99.48635225
 Q     95  37  35     0.819878039711    37.73585492    71.13916284
 Q      6   4   1     4.416797482339   120.04193146   287.45263391
 Q     98   6   4     1.546447541949    72.06872055     9.83418420
 Q     99  98   6     0.830963296422    23.71819753    46.38348118
 Q     81  80  43     4.655641738794   129.79919433   185.64898436
 Q    101  81  80     1.498699436178    98.05997893    15.42105478
 Q    102 101  81     0.825893455598    26.83205793   107.42411627
 Q     88  86  51     2.388095475478   150.98438051   152.81719432
 Q    104  88  86     1.612017369633    81.65970407   301.75405891
 Q    104  88  86     0.859592926914    72.48787927   281.57395817
 Q    104  88  86     3.144423635581   137.05743114    94.55715497
 Q    107 104  88     1.586127359325    43.49454272   283.92342456
 Q    108 107 104     0.857029754443    25.42517998   346.67997049
 Q     32  17  16     3.055175936014   136.46402777   218.80023279
 Q    110  32  17     1.506685103132   158.91519822   179.49441030
 Q    110  32  17     0.823771813065   135.07011334   166.46296168
 Q     68  42  41     1.841032319108   108.09240942   315.57574576
 Q    113  68  42     1.422849254138   132.20354958   140.28895038
 Q    113  68  42     0.809258920247   149.43815064   177.42504790
 Q     98   6   4     5.153202887525   144.32653104    96.84181698
 Q    116  98   6     1.458423806717   128.48692615   269.97616478
 Q    117 116  98     0.799687438941    26.93130675   185.60884867
 Q     96  95  37     3.955679461230   101.36091016   228.26051029
 Q    119  96  95     1.585969734894   116.18548844    92.78623939
 Q    119  96  95     0.836719785830    97.69359186    81.43186180
 Q     98   6   4     2.378949347927    65.27941342   232.55438150
 Q    122  98   6     1.546673850558    90.77082713    61.11136088
 Q    123 122  98     0.848174510346    25.12776709   208.68774662
 Q    120 119  96     2.677106647110   105.08388932    83.83688140
 Q    125 120 119     1.577529714459    99.26992537   192.21141573
 Q    125 120 119     0.853756405540    98.50170484   169.22276495
 Q    101  81  80     4.982619792840   102.61358460   269.81347354
 Q    128 101  81     1.495693818935    39.27722006   204.83516978
 Q    129 128 101     0.812157620170    26.25708194    37.91925874
 Q     83  23   8     2.237431563199    89.49296879    49.73533943
 Q    131  83  23     1.547998708010   131.76311542   155.44070251
 Q    131  83  23     0.839880943944   133.78483925   186.65055424
 Q     52  50  14     3.579567012922   149.98499949   112.98081310
 Q    134  52  50     1.507381836165    95.26362706   295.13104080
 Q    135 134  52     0.829035584279    25.94753253   244.81607696
 Q     79  77  48     5.259125402574    95.25679762   185.17346015
 Q    137  79  77     1.497097191234    58.47654023    30.50748454
 Q    138 137  79     0.812096053432    25.89680650   335.35374161
 Q     54  53  24     2.962465189669   150.60667615    43.58173517
 Q    140  54  53     1.433910736413   154.23492683     8.04039243
 Q    140  54  53     0.814248119433   139.03271678    56.77937385
 Q    128 101  81     3.593521949286   116.57031721    20.30744048
 Q    143 128 101     1.716216769525   116.56314317   169.51353555
 Q    143 128 101     0.904986187740    97.89498906   161.32222712
 Q    126 125 120     2.612680615766    82.79819404   138.54339079
 Q    146 126 125     1.541979247591    71.47787882   286.97995205
 Q    147 146 126     0.845576726264    24.58080163   227.68710334
 Q     99  98   6     3.109823146097   125.90927743   205.25618123
 Q    149  99  98     1.482194319244    54.70845396    26.09839092
 Q    150 149  99     0.808517161228    26.96459252   338.75064447
 Q     54  53  24     2.184422120379   144.82517717   279.73117108
 Q    152  54  53     1.530392106618    72.33758418   221.05540440
 Q    152  54  53     0.840297566342    59.27220700   197.38802065
 Q    112 110  32     1.926291774369   107.64136773   347.38095604
 Q    155 112 110     1.586001261034   136.00119128   199.49825726
 Q    156 155 112     0.865621164251    25.55209560   177.33971395
 Q     89  71   3     3.090954545120    62.87017445   269.44090292
 Q    158  89  71     1.494958193395   118.69095750    38.40636906
 Q    159 158  89     0.832946576918    27.02020451    75.77733932
 Q     67  65  18     4.391935791880   147.76480717   229.33816489
 Q    161  67  65     1.515288751361    37.71313168    66.46005155
 Q    162 161  67     0.813142054010    26.94353280    77.56735414
 Q    135 134  52     2.647130521905   139.94198869   192.09303260
 Q    164 135 134     1.459417692095   105.27366887   258.98976484
 Q    165 164 135     0.808579000469    25.62375935    25.25410842
 Q     84  83  23     1.931217232732    82.82564524   237.39836435
 Q    167  84  83     1.504293854272   129.16641808   305.75934616
 Q    167  84  83     0.834865258590   154.82853891   297.68374276
 Q     45  44  28     3.598193991435   112.40069738    95.94804185
 Q    170  45  44     1.590408752491   113.76030572    90.45917419
 Q    171 170  45     0.840595027347    22.40180604   343.40007720
 Q    102 101  81     3.443675362168    85.51926587   314.37249623
 Q    173 102 101     1.452205219657    96.47785381    64.63030276
 Q    174 173 102     0.789556837726    27.01395323   280.90366611
 Q    168 167  84     2.173499482402   111.73173984    47.53062328
 Q    176 168 167     1.563137869799    99.36416340     2.22801642
 Q    176 168 167     0.846522297403   119.69633548    14.05732468
 Q    141 140  54     2.004619664675   108.40806670   249.97494747
 Q    179 141 140     1.637650756419    81.75294830    55.36178352
 Q    179 141 140     0.885042371867    80.78223328    32.43160450
 Q     50  14  13     3.959810601531   108.75247452   182.50559208
 Q    182  50  14     1.495326051401   131.05564313    16.35723843
 Q    183 182  50     0.816088230524    26.29984317   125.03096972
 Q    138 137  79     3.495139482195   103.85704359   262.51484231
 Q    185 138 137     1.634319430222    31.26943924    38.06222323
 Q    185 138 137     0.869079973305    53.93073389    37.96220262
 Q    184 183 182     3.534869163067   125.74454135   192.96095258
 Q    188 184 183     1.522005256233    15.16238525    16.92038109
 Q    189 188 184     0.836062198643    24.71815388   181.13303993
 Q    188 184 183     2.971026758547    95.54828600   124.90745830
 Q    191 188 184     1.548192494492   117.28654190   221.46769280
 Q    192 191 188     0.846758525201    24.60616296   150.64257825
 Q    182  50  14     5.350747611316    89.25957805   223.06440168
 Q    194 182  50     1.605303709583   126.00061424   230.88251386
 Q    194 182  50     0.853697838817   120.76537319   203.81740115
 Q     82  80  43     2.276202978647   126.29625736    76.84976764
 Q    197  82  80     1.553994851986    82.82007626   133.94957967
 Q    197  82  80     0.844807670420    71.69664094   154.99183246
 Q    137  79  77     2.362900759660   158.10213135   108.43970991
 Q    200 137  79     1.532155344604    99.89132071   327.47948767
 Q    200 137  79     0.838212383588   112.12639947   303.14801888
 Q     33  32  17     2.908968889486    86.20769354   179.67898957
 Q    203  33  32     1.546544535408    78.89127106   109.69755884
 Q    204 203  33     0.843860177992    24.55929700    74.69446322
 Q    161  67  65     2.521229858621   126.75971338   283.91799041
 Q    206 161  67     1.523843824019    79.40961639    84.27461962
 Q    207 206 161     0.828733974204    25.54631883    15.79243901
 Q     98   6   4     2.354315187055   130.63123080   220.21554139
 Q    209  98   6     1.547320264199    93.18186844   315.35002585
 Q    209  98   6     0.839583229942    73.38499896   328.34378700
 Q    119  96  95     2.351637727202    74.37045094   279.53123658
 Q    212 119  96     1.620000000000    86.05951882   318.81809495
 Q    212 119  96     0.860871651293    66.64961919   307.70562019
 Q    149  99  98     3.037252047493   135.67009059    99.06691801
 Q    215 149  99     1.593267083699    64.95576673    90.62948237
 Q    216 215 149     0.855686858611    21.96235400    53.35988288
 Q    195 194 182     3.273056675342    96.34748968    20.27956632
 Q    218 195 194     1.580537883127   137.62842596   338.84627759
 Q    218 195 194     0.849941174435   113.93456943   346.57976578
 Q    157 156 155     1.791256542207    95.93399493   113.57560431
 Q    221 157 156     1.557465890477   134.14084983   229.27526404
 Q    221 157 156     0.837257427557   143.20694303   261.97166888
 Q    192 191 188     4.173284078517   109.24392484    62.38051194
 Q    224 192 191     1.508476052180    60.82421193   110.73928948
 Q    224 192 191     0.806225774830    87.82317586   112.70969920
 Q     70  68  42     2.581220641480   135.54563159   159.09626242
 Q    227  70  68     1.451826435908    62.11314135    97.99719111
 Q    227  70  68     0.801124210095    45.15694592   125.42424826
 Q    228 227  70     4.258286040181   110.03088767   137.98423029
 Q    230 228 227     1.556952150838   101.72410176   134.18461926
 Q    231 230 228     0.830000000000    23.90691758    56.99440741
 Q    215 149  99     4.158870038845   102.52850566   297.73481324
 Q    233 215 149     1.560672931783   108.88665771    64.83591157
 Q    234 233 215     0.844393273303    24.60115909    81.69272777
 Q     34  32  17     2.388179222755   154.49659535   143.79752702
 Q    236  34  32     1.597278936191    73.13781622   216.71103529
 Q    236  34  32     0.851351866152    55.34962524   202.92612019
 Q    217 216 215     2.087534430854   130.97015637   160.63571138
 Q    239 217 216     1.626837422732   145.46731556   190.32061635
 Q    240 239 217     0.876641317758    23.10062440   196.33269503
 Q    110  32  17     3.187444117157   110.34122291    24.57362103
 Q    242 110  32     1.460171222837    95.77726162    18.29415275
 Q    243 242 110     0.833366666000    29.02795925   190.74669076
 Q    195 194 182     3.076572768520   103.37776726   137.76475215
 Q    245 195 194     1.542919310917    74.70850803   214.88592260
 Q    245 195 194     0.862612311528   101.96524678   216.04696679
 Q    148 147 146     1.996221430603   108.10325389   186.55491507
 Q    248 148 147     1.576102788526   158.49371902   105.00292037
 Q    248 148 147     0.845340168216   175.68367810   292.27182218
 Q    121 119  96     2.539724394496   106.09146683    30.24550614
 Q    251 121 119     1.520197355609   117.58105449   178.67439202
 Q    251 121 119     0.829457654133   141.10683420   170.61503860
 Q     59  46  44     1.970000000000    77.64817696   291.30071799
 Q    254  59  46     1.563585622855   153.94393348   151.63778862
 Q    254  59  46     0.873613186714   165.74137098   229.97848255
 Q    222 221 157     2.095542889086   160.92338789    47.87961057
 Q    257 222 221     1.677557748633    71.81681916   322.64161452
 Q    257 222 221     0.910439454330    66.65576501   298.55270389
 Q    169 167  84     2.093848132029   114.65074573   157.56072009
 Q    260 169 167     1.498065419132   131.69651776   144.08691407
 Q    261 260 169     0.807341315678    25.50350655   150.58154732
 Q    179 141 140     2.497638885027    70.40296752   188.51391790
 Q    263 179 141     1.490872227926    58.18559585   133.57832662
 Q    264 263 179     0.816210757096    25.75314482    17.75244956
 Q     80  43  41     3.818232575420   115.71973622   305.17089487
 Q    266  80  43     1.510695204202   143.39999613   321.18595804
 Q    267 266  80     0.822435407798    26.49074908   314.20131971
 Q    185 138 137     2.526222476347   124.66170045   216.57648315
 Q    269 185 138     1.517926216916    66.15332883   163.48873284
 Q    270 269 185     0.832225930863    24.59993327    60.66767233
 Q    176 168 167     2.489277003469    72.91538021   192.70745962
 Q    272 176 168     1.523187447427    82.90383353    56.49352056
 Q    273 272 176     0.828854631404    24.77509767   347.67551509
 Q    191 188 184     2.601192034433    93.70282833    96.68338073
 Q    275 191 188     1.421900137140    73.27317915    91.75749705
 Q    276 275 191     0.804363102088    28.63871852   292.02880684
 Q    150 149  99     2.422994015676   158.95942960   206.44707582
 Q    278 150 149     1.581581486993    92.56200998   289.11275387
 Q    279 278 150     0.841546195999    21.97211581   345.95332134
 Q    278 150 149     2.075210832663   105.42156535    66.02948310
 Q    281 278 150     1.609409829720   105.98587541    60.10476612
 Q    281 278 150     0.861162005664    86.59312648    70.71258076
 Q    170  45  44     3.876132092692   113.88409362   356.23213866
 Q    284 170  45     1.544862453424   129.74727594    35.80052405
 Q    285 284 170     0.842674314311    26.03656043   271.69784062
 Q    256 254 255     2.009029616506   111.11974630   140.46129340
 Q    287 256 254     1.461882348207   122.55946387   239.50458410
 Q    288 287 256     0.803803458564    27.30892613   189.42092367
 Q    243 242 110     2.158031510428   162.63637232   193.38115023
 Q    290 243 242     1.458972240997    93.22270170   297.06354544
 Q    291 290 243     0.808022276921    26.84883457   256.64952072
 Q    285 284 170     3.494996423460   124.60061437   269.31002415
 Q    293 285 284     1.476922475961    70.77127869   141.49459505
 Q    294 293 285     0.814186710773    28.15551796    91.59238355
 Q    194 182  50     3.501271197722   116.32121735    60.68446239
 Q    296 194 182     1.554091374405   116.92797651   119.00694230
 Q    297 296 194     0.845813218152    24.15268772   154.07587810
 Q    172 171 170     2.184536564125   117.65439572   121.61322853
 Q    299 172 171     1.637498091602   128.22742429   234.44185873
 Q    299 172 171     0.875785361832   148.84221663   216.30198612
 Q     79  77  48     2.442171165172   132.26415184    58.14750864
 Q    302  79  77     1.571941474738    83.60486105   187.03603812
 Q    303 302  79     0.847230783199    24.61220352   329.58749123
 Q    279 278 150     2.518312927338    97.96056287   255.20790051
 Q    305 279 278     1.427235089255    96.36079118   227.36495760
 Q    306 305 279     0.810617048920    28.74188698   293.84542261
 Q    245 195 194     2.431974506445    67.06992428    55.57777494
 Q    308 245 195     1.517036584925    78.52609922   280.18394852
 Q    308 245 195     0.828311535595    53.48692059   272.54492744
 Q    267 266  80     3.026169195534   128.69564190   277.46924484
 Q    311 267 266     1.545412566275    95.97848968    45.58796996
 Q    311 267 266     0.837317144217   106.34544848    67.66862565
 Q     95  37  35     2.246152265542   110.94768384   239.71022012
 Q    314  95  37     1.599593698412    87.23374901   194.87531698
 Q    315 314  95     0.859418407995    22.22349002   327.32363206
 Q    233 215 149     1.845887320505    22.85702038   148.74227736
 Q    317 233 215     1.551612064918   126.45689545   117.42545362
 Q    318 317 233     0.853111950450    26.48287652   191.40415929
 Q     44  28  26     2.467285958295   139.93335362    30.25886837
 Q    320  44  28     1.608664041993   105.51081241   276.76559913
 Q    320  44  28     0.859011059300   127.14222226   281.94990574
 Q    174 173 102     2.590308861893    91.77018359   203.10804656
 Q    323 174 173     1.579493589731   126.50272090   271.13638456
 Q    324 323 174     0.855862138431    25.98216969    99.13073399
 Q    114 113  68     2.482639724165   146.71996544   275.73466586
 Q    326 114 113     1.485496549979    64.74768717    88.17049618
 Q    326 114 113     0.821583836258    41.65418113    72.79449938
 Q    110  32  17     2.233069636173    57.66995466    62.56298741
 Q    329 110  32     1.570000000000    73.58409433   303.56730535
 Q    329 110  32     0.840832920383    74.89473074   278.48761928
 Q     60  59  46     2.593279776653   132.32857522    11.94654558
 Q    332  60  59     1.478580400249    76.14500355   180.87964364
 Q    333 332  60     0.830301150186    27.10869561    20.79384738
 Q    269 185 138     2.805868849394   133.65924349    25.54375497
 Q    335 269 185     1.548192494492    49.35098668   311.36828078
 Q    335 269 185     0.839404550857    26.05504194   320.35171592
 Q    158  89  71     2.207645804924    85.47628105   282.14002564
 Q    338 158  89     1.529215485143    71.67725885   356.14581764
 Q    339 338 158     0.846935652810    25.87564820   301.57119893
 Q    312 311 267     2.369915610312   146.30197991   198.29947003
 Q    341 312 311     1.596652748722    64.94583803   111.64475787
 Q    342 341 312     0.869367586237    23.48457626   251.77061965
 Q    309 308 245     2.742590016754   164.93945979    24.61835405
 Q    344 309 308     1.538635759366   103.94720350   280.92654045
 Q    344 309 308     0.827647267862   121.14784045   298.59469680
 Q    210 209  98     3.919706621675   121.07908366   220.01993778
 Q    347 210 209     1.536164053739   111.22291970   138.65265112
 Q    348 347 210     0.841486779456    24.63561681   345.18754519
 Q    242 110  32     3.058414621990    94.79566136    98.51118371
 Q    350 242 110     1.484419078293    21.57449429   182.52350624
 Q    351 350 242     0.811726554943    25.06166168   238.96030637
 Q    212 119  96     2.291047795224    87.72680586   115.66101553
 Q    353 212 119     1.670000000000    76.71972272   108.39982118
 Q    353 212 119     0.857088093489    61.60828783   123.46911904
 Q    203  33  32     2.184353451253   105.69294022   333.02694644
 Q    356 203  33     1.570318439043    87.35988544   283.10927375
 Q    356 203  33     0.847171765346    79.26471521   259.25064883
 Q    353 212 119     2.416629884778   129.73482842   308.16648399
 Q    359 353 212     1.522103807235    65.82467628   263.80276848
 Q    360 359 353     0.833126641034    24.88145650   292.32808406
 Q    341 312 311     2.508565327035   119.52767025   233.13087404
 Q    362 341 312     1.509602596712    61.97359259    33.86231093
 Q    362 341 312     0.815659242576    42.27855542    53.72234540
 Q    305 279 278     2.789067944673   128.77900678   304.45803267
 Q    365 305 279     1.522793485670    80.98913411   104.91726780
 Q    365 305 279     0.816394512475    55.91408808   108.88139757
 Q    142 140  54     2.330514964552   125.34985965   103.68625006
 Q    368 142 140     1.538505768595   144.18967472   245.68853740
 Q    368 142 140     0.847466813510   150.51872961   199.46662539
 Q    201 200 137     2.171842535729   123.60897632    44.88597587
 Q    371 201 200     1.606891408901    81.76289076   120.34942822
 Q    371 201 200     0.865447860937    58.92080763   116.91167490
 Q     57  56  29     2.519384845553   158.60112767   256.48464232
 Q    374  57  56     1.495693818935    84.53159886   239.29603158
 Q    374  57  56     0.822739326883    64.02934806   222.98583204
 Q    187 185 138     3.072100258781   118.00139739   125.99054657
 Q    377 187 185     1.480337799288    92.93552597   105.44771843
 Q    377 187 185     0.800624756050   114.94676345   123.85449319
 Q    262 261 260     2.272399612744   142.12261385   162.12887110
 Q    380 262 261     1.496295425376   160.18681905   349.35928772
 Q    380 262 261     0.825227241431   170.98854760   227.34898426
 Q    198 197  82     2.288121500270    93.81369408   234.13713960
 Q    383 198 197     1.429510405698   124.70526944   255.98875222
 Q    384 383 198     0.798185442112    27.23698551    24.76631148
 Q    156 155 112     2.224162763828   143.33035307    79.26232108
 Q    386 156 155     1.659216682655    85.72489679   160.47410716
 Q    386 156 155     0.892916569451    73.79621591   179.29400194
 Q    129 128 101     2.751526848860   143.77412239   286.04110360
 Q    389 129 128     1.468264281388    67.05147254   215.28568707
 Q    390 389 129     0.811788149704    26.42338064    23.91524259
 Q    282 281 278     2.124970588032   166.87432381   271.73945980
 Q    392 282 283     1.523450032000    87.91994527   121.61535347
 Q    392 282 283     0.842733647127    74.39924825   144.91549643
 Q    205 204 203     2.152858564792   130.44776911   137.70787159
 Q    395 205 204     1.393592479888   116.48109434   328.85750347
 Q    395 205 204     0.789113426574   146.03559175   326.91239208
 Q    263 179 141     2.388346708499   141.89771928     1.03266968
 Q    398 263 179     1.503362896975    72.36944111   352.49948899
 Q    398 263 179     0.823043133742    77.60023537   326.74797932
 Q    292 291 290     2.275631780407   120.23485003   147.69640657
 Q    401 292 291     1.529182788289   139.19913051    88.71962269
 Q    401 292 291     0.826922003577   162.76768221    70.08538181
 Q    321 320  44     2.050585282304    84.21492148    65.79121497
 Q    404 321 320     1.477700916965   147.07301014   130.13865227
 Q    405 404 321     0.818596359630    26.40951168   195.58503086
 Q    261 260 169     2.667376988729   113.17419153   307.40674395
 Q    407 261 260     1.484587484792    61.75204235    88.18724770
 Q    408 407 261     0.824621125124    26.79204524    57.18798907
 Q    365 305 279     2.758060913033    59.78483401   353.91991177
 Q    410 365 305     1.462224332994   150.65151290   245.87598079
 Q    410 365 305     0.799124520960   153.57783446   182.56635866
 Q    293 285 284     2.291855143765    55.91064738   346.98944739
 Q    413 293 285     1.475432140086    95.35872777   186.97344679
 Q    413 293 285     0.819878039711    80.34944698   163.33745200
 Q    266  80  43     2.631577473684    82.18081459    67.76862647
 Q    416 266  80     1.440312466099    95.95753987   344.87788421
 Q    416 266  80     0.811295260679    68.71545011   336.77665018
 Q    349 348 347     1.944633641589   112.80288237   241.61144530
 Q    419 349 348     1.570127383367   137.56821992     8.02135238
 Q    420 419 349     0.843860177992    22.51251613   106.93603625
 Q    381 380 262     2.908281279381   101.16189024   273.71523729
 Q    422 381 380     1.590094336824    98.81411653   204.44983104
 Q    422 381 380     0.850117638918   109.46563929   181.47832586
 Q    400 398 263     2.284075305238   110.92188995   272.21680980
 Q    425 400 398     1.532220610748   164.72678848   237.72797523
 Q    425 400 398     0.846167832052   156.49909756   156.86184586
 Q    183 182  50     2.392697222801   133.18648211   328.32786392
 Q    428 183 182     1.558845726812    64.42747598   308.24366531
 Q    428 183 182     0.848351342310    52.99268216   282.79931081
 Q    362 341 312     2.380777184030   168.27416192    98.97714236
 Q    431 362 364     1.561313549547    95.13663833     4.78926011
 Q    431 362 364     0.851528038294    95.00026359   339.95349801
 Q    129 128 101     1.948358283273   105.54342220    25.50677221
 Q    434 129 128     1.566812049992    87.12152961   173.59364705
 Q    435 434 129     0.841130192063    23.66160031   167.91211652
 Q    403 401 292     2.279407817833   101.70831178   249.43557567
 Q    437 403 401     1.519374871452   169.55624344   202.14277714
 Q    438 437 403     0.836480723030    25.34465261   172.29812637
 Q    294 293 285     2.693139431964   141.50070672   302.48614590
 Q    440 294 293     1.543955957921    57.67202901   286.12608702
 Q    441 440 294     0.825166649835    24.62007206   318.06557635
 Q     93  92  34     2.179954127958   134.06209574    27.82323202
 Q    443  93  92     1.496763174320    67.39443876    99.38588352
 Q    443  93  92     0.822739326883    59.43276935   127.09758933
 Q    240 239 217     3.320798096844   105.05662290   236.20496686
 Q    446 240 239     1.547804897266    39.35449311   348.98738926
 Q    447 446 240     0.842555636145    23.30629800   123.39304569
 Q    117 116  98     2.099571384831   149.35048816   351.88568971
 Q    449 117 116     1.534600925322    79.11025533     0.95945320
 Q    450 449 117     0.833366666000    24.65468591   122.27008231
 Q    407 261 260     2.167071757003   112.03341231   258.89120505
 Q    452 407 261     1.666163257307    80.70003479    97.96755157
 Q    453 452 407     0.895321171424    22.43954659    54.86605950
 Q    237 236  34     2.325037634104    98.91010117   143.42516613
 Q    455 237 236     1.488186816230    85.06593310   176.29253825
 Q    455 237 236     0.821583836258    58.82952482   174.89992578
 Q    115 113  68     1.829316812365   111.79293128   133.03761549
 Q    458 115 113     1.548257084595   143.81659746    67.34612280
 Q    459 458 115     0.849352694703    24.77320815   174.60073951
 Q    228 227  70     2.513602991723   115.49007276   197.57044750
 Q    461 228 227     1.587702742959    77.26429719   239.24937012
 Q    461 228 227     0.849352694703    69.00265755   216.45263078
 Q    252 251 121     2.141448108174   139.79509936   330.51150854
 Q    464 252 251     1.617003401357    71.73608481   176.20940003
 Q    464 252 251     0.877838253894    61.70389018   152.76719134
 Q    104  88  86     2.314324955576   141.68620647   186.66705726
 Q    467 104  88     1.575087299168   111.55248579    79.76240895
 Q    467 104  88     0.850705589496   136.03592289    75.72218849
 Q    301 299 172     2.184971395694   105.52864223   194.21855657
 Q    470 301 299     1.564097183681   152.40696782   327.61045484
 Q    470 301 299     0.838450952650   166.14639784   266.53760554
 Q    435 434 129     2.306035559136   132.57766366   264.66102156
 Q    473 435 434     1.559134375222    95.52552494   142.46171437
 Q    473 435 434     0.829819257429    74.07342240   154.37437792
 Q    275 191 188     2.257631502261   110.26368751   268.05723977
 Q    476 275 191     1.412126056696    82.34272574   254.36141155
 Q    477 476 275     0.784219357068    28.49096091    18.97474875
 Q    218 195 194     2.429609022044   106.54914710    87.64439988
 Q    479 218 195     1.495326051402   128.23787116    25.10570308
 Q    479 218 195     0.822800097229   113.26792073    49.55324036
 Q    377 187 185     1.955581754875    42.18528592   307.77312250
 Q    482 377 187     1.535284989831    91.81514288   224.44444458
 Q    482 377 187     0.834805366538    79.28593941   203.77200389
 Q    197  82  80     2.253552750658   108.12434731    26.75382286
 Q    485 197  82     1.550483795465   102.97979215   316.76983676
 Q    485 197  82     0.838212383588    79.69227684   306.04694611
 Q    406 405 404     1.952562418977   113.18201492   143.95554492
 Q    488 406 405     1.490335532691   137.58875301    60.63734318
 Q    489 488 406     0.853463531734    30.37076270   217.14966185
 Q    460 459 458     1.819368022144   104.11702596   116.60935654
 Q    491 460 459     1.644658019164   148.64312536    34.22923421
 Q    492 491 460     0.863133825082    22.52133741   199.39847931
 Q     74  27  26     2.146648550648    98.95464821   115.26896662
 Q    494  74  27     1.554766863552   143.96423786   341.76508075
 Q    495 494  74     0.834625664595    25.05935840   230.07086661
 Q    455 237 236     2.325360187154   166.61091638   196.37005106
 Q    497 455 457     1.543048929879    60.92086129   137.62823089
 Q    497 455 457     0.841961994392    55.71090561   167.05404245
 Q    152  54  53     2.144504604798   149.68111323   341.68166135
 Q    500 152  54     1.599937498779    69.44984504    40.64556102
 Q    500 152  54     0.843148859929    56.12211531    25.04098157
 Q    190 189 188     3.315674893593   110.13604129   148.38407019
 Q    503 190 189     1.537432925366    18.02660888   294.74518483
 Q    504 503 190     0.849646985518    25.67516930   155.72786303
 Q    418 416 266     1.906987152552    94.38906953   272.73890306
 Q    506 418 416     1.534177303965   161.07458156   133.25072593
 Q    506 418 416     0.838152730712   164.61911174    38.32548794
 Q    182  50  14     1.975044303301   133.19490546   228.00631970
 Q    509 182  50     1.523515671071   138.68378856   110.75573086
 Q    510 509 182     0.822253002427    25.47687534   259.91862756
 Q    121 119  96     1.910889845072   106.57452821   319.00212699
 Q    512 121 119     1.525581856211   141.34008183    90.47682428
 Q    513 512 121     0.837257427557    25.21473300   156.23527550
 Q    182  50  14     2.386336103737    57.21181986   205.03022970
 Q    515 182  50     1.522793485670    69.79795227    13.37054375
 Q    516 515 182     0.823528991597    27.09843039    23.87210909
 Q     56  29   9     2.130046947839   151.81233201   307.22941224
 Q    518  56  29     1.534763825479   158.97626831    69.66916473
 Q    518  56  29     0.841546195999   175.57927228   277.41067146
 Q    134  52  50     2.400916491676    56.84851201    70.07020895
 Q    521 134  52     1.512646687102    69.79046354   110.95015032
 Q    521 134  52     0.826801064344    52.53056590   131.99621672
 Q    181 179 141     2.053557888154    99.50410183   177.41308981
 Q    524 181 179     1.601686611045   124.36908315   197.58939690
 Q    525 524 181     0.860581198958    21.47392799   139.48984581
 Q    505 504 503     1.840787874797   106.77889800   228.02144527
 Q    527 505 504     1.656321224884   150.32269226   285.41886408
 Q    528 527 505     0.879602182808    21.15711677   208.55526551
 Q    365 305 279     3.244256463352   139.89061905   333.31372060
 Q    530 365 305     1.622528890344    58.45633206   122.80770556
 Q    531 530 365     0.844393273303    21.81962089   320.84092544
 Q    179 141 140     2.757879620288    86.66826196   295.20361493
 Q    533 179 141     1.520164464787    55.52186742    75.49174386
 Q    534 533 179     0.827707677867    25.77149742   171.90809213
 Q    517 516 515     2.080817147180    85.72630519   143.91964302
 Q    536 517 516     1.599656213066   149.37434104     8.70649948
 Q    537 536 517     0.873441469132    23.79869970   133.30958934
 Q    381 380 262     2.203156826011    97.91410718    30.58714028
 Q    539 381 380     1.424289296456    79.31132267   240.09861345
 Q    540 539 381     0.810123447383    28.87480445   317.77661802
 Q    463 461 228     2.370675009359    89.41665711   196.41680552
 Q    542 463 461     1.555827753962   170.41768721   219.52551284
 Q    542 463 461     0.841130192063   161.70930102   108.43708108
 Q    264 263 179     2.525549445170    97.45907507   102.73800138
 Q    545 264 263     1.425412221079    96.24175123   336.85162882
 Q    545 264 263     0.793032155716   117.26772946   355.49889130
 Q    139 138 137     2.213255520721   128.48399750   157.48885693
 Q    548 139 138     1.553479964467   174.81885293    20.06737955
 Q    549 548 139     0.837257427557    23.50947421   186.62569513
 Q    422 381 380     2.347381519907    68.62936094   322.51054663
 Q    551 422 381     1.515288751361    82.40212556   122.27680093
 Q    552 551 422     0.811726554943    24.66264769   104.14130809
 Q    292 291 290     1.826417257912   110.54431136   234.07395096
 Q    554 292 291     1.571496102445   134.77619141   253.93772248
 Q    555 554 292     0.851410594249    24.79956751   142.06206503
 Q    433 431 362     2.089138578458   109.72808844   221.13122918
 Q    557 433 431     1.568119893376   159.25387894   146.45586432
 Q    557 433 431     0.848056601885   163.89768107   231.64194594
 Q    461 228 227     2.310952184707   123.92925198    26.40264503
 Q    560 461 228     1.480979405664    76.59915412    33.63417673
 Q    561 560 461     0.805294977012    26.06835605   324.12640133
 Q    224 192 191     2.106964641374    47.20711811   242.16915784
 Q    563 224 192     1.617219836633    92.69980307    79.24671550
 Q    563 224 192     0.862902080192   103.68714168    61.25570378
 Q    133 131  83     2.126734586167   101.00902681    48.75243555
 Q    566 133 131     1.606175581934   132.33063133   230.10799646
 Q    567 566 133     0.860813568666    22.14785567   199.96745273
 Q     38  27  26     1.728033564489   100.01150766   311.77155337
 Q    569  38  27     1.554766863552   143.09629791   142.98406721
 Q    569  38  27     0.845754101379   166.68422449   130.82076940
 Q    317 233 215     2.531758282301    88.60220611   200.04875705
 Q    572 317 233     1.498165544925   119.08501755   173.21735019
 Q    572 317 233     0.823164625090   143.35783606   164.86829986
 Q     74  27  26     2.285563387876   156.91389263   214.10829989
 Q    575  74  27     1.485496549979   145.82699740   344.95987969
 Q    576 575  74     0.829698740508    27.28314250   188.10305014
 Q    344 309 308     1.970938862573   101.87040720    40.52638813
 Q    578 344 309     1.555442059352   138.34343480    51.19664255
 Q    579 578 344     0.850058821494    24.59038625    82.14186549
 Q    188 184 183     2.535882489391   138.79071550   225.47946071
 Q    581 188 184     1.489462990477    59.83260876   297.44365379
 Q    581 188 184     0.836301381082    47.20490871   330.29966742
 Q    574 572 317     2.043061428347    96.03448175   258.00552049
 Q    584 574 572     1.555956297587   152.66316111   331.95026036
 Q    585 584 574     0.839404550857    24.86550473   199.00300273
 Q    262 261 260     2.225601042415    91.65837263   249.34827913
 Q    587 262 261     1.483104851317   164.10535933    19.31987875
 Q    588 587 262     0.818046453449    25.17561133    60.91807145
 Q    450 449 117     2.119646196892   137.05283341   294.35880737
 Q    590 450 449     1.545153714036    91.86693346   172.07053626
 Q    590 450 449     0.839583229942    74.39247647   153.80566827
 Q     43  41  20     2.188812463415    93.61281613    88.47976123
 Q    593  43  41     1.520986521965   169.87422674   264.56713997
 Q    594 593  43     0.837436564762    25.80648817   349.44731148
 Q    338 158  89     2.066059050463   105.35915535   158.64142859
 Q    596 338 158     1.530163389969    89.69371137   197.28932226
 Q    596 338 158     0.845399313934    74.69634465   175.87501349

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.167261316032     0.00000000     0.00000000
 H      1   2   0     2.014664319749   116.10996346     0.00000000
 C      1   2   3     2.918755271162   107.92567427   234.91462416
 H      4   1   2     2.048850102953   110.19142956   308.47188080
 H      4   1   2     2.147480654578   108.08274276    57.20282855
 C      4   1   2     2.922179032188   114.79422162   182.55929621
 H      7   4   1     1.998558492334   108.14856717    55.83363123
 H      7   4   1     2.091458187130   110.41587912   285.31210746
 C      7   4   1     2.864041896732   109.90201181   171.04559065
 H     10   7   4     2.155033608096   109.79425524    48.56394013
 H     10   7   4     2.071643248781   111.04347472   289.89355202
 O     10   7   4     2.827588569399   115.95440615   164.70358103
 H     13  10   7     1.850581314591   113.04085115   125.82396384
 O      1   2   3     2.715228057825   108.36538030   119.63998674
 H     15   1   2     1.816989120551   109.98183004   294.09444084
 O     16  15   1     3.436393062951   149.86808671   349.91334150
 H     17  16  15     1.865093638754    93.30276731   207.11560584
 H     17  16  15     1.819738565238    80.11551827   309.74019286
 O     13  10   7     5.723624526244   121.56731230   245.53530444
 H     20  13  10     1.800205921988    90.47063073   277.16284624
 H     20  13  10     1.836537710320     5.68197460    79.48945414
 O      8   7   4     5.039372049583   139.27298278    37.69660936
 H     23   8   7     1.888781034520   138.08138507   197.21179098
 H     23   8   7     1.849230031962    54.29443007   273.81360959
 O     19  17  16     4.098310196689   169.27049928   202.64494218
 H     26  19  17     1.894067517167   176.43146140   113.92879116
 H     26  19  17     1.854051519083    84.15470714   346.81053434
 O      9   7   4     4.709211175419   123.98814746   164.84753514
 H     29   9   7     1.845073476099    92.63833568   155.01781213
 H     29   9   7     1.799213799608    53.89866108    46.52487596
 O     17  16  15     5.256326828196   123.99653066   106.07270959
 H     32  17  16     1.757140483574    26.29740140   335.60277554
 H     32  17  16     1.847491216314   110.27431163    85.60076439
 O     30  29   9     4.895959127126   129.99401299    24.38674604
 H     35  30  29     1.854436696509    72.13405574   185.58806184
 H     35  30  29     1.814924303654   133.35997391   276.86016864
 O     27  26  28     4.254234810536   123.46043972   125.09407842
 H     38  27  26     1.906845101653    83.53190154    74.76696815
 H     38  27  26     1.775638805043   111.35243720   178.02380767
 O     20  13  10     5.541410437351   107.28121787    20.05943298
 H     41  20  13     1.776141519814    89.86487483   324.37821685
 H     41  20  13     1.837315327677    15.97185310   139.86303860
 O     28  26  19     3.844095003476   173.98023860   211.45498798
 H     44  28  26     1.815022681533   109.69332887   259.16086972
 H     44  28  26     1.785566214987    96.26045780   144.48807272
 O     30  29   9     3.925220929292   153.26182276   182.30822086
 H     47  30  29     1.826887303394   109.34248327   355.56414882
 H     47  30  29     1.861739926602   111.98230995    99.10967600
 O     14  13  10     3.589733632420   146.88471491   324.50807697
 H     50  14  13     1.882246914945   122.28419946    24.46457226
 H     50  14  13     1.784966125501    87.59160668   281.09287578
 O     24  23   8     4.448930669254   152.81164313   191.06813456
 H     53  24  23     1.822581831883   110.59462047   172.18122001
 H     53  24  23     1.843233872565   128.50917157   297.74037407
 O     29   9   7     4.897053090285   135.26837768     8.20668960
 H     56  29   9     1.766060035728    74.08477119   104.11467236
 H     56  29   9     1.828059763009    33.57125834   245.36829140
 O     46  44  28     3.306264757501   155.74224834   304.53714309
 H     59  46  44     1.809899941213   107.47882715   184.79823016
 H     59  46  44     1.838092616057   100.50590556    78.75727715
 O     21  20  13     3.293820297904   166.69858234    18.91386630
 H     62  21  20     1.812266082249   122.51491702    18.99441426
 H     62  21  20     1.915720062504    82.90662123   117.89485784
 O     18  17  16     3.403343778901   146.28284051   296.91463119
 H     65  18  17     1.821797925683   120.35436290   234.90229151
 H     65  18  17     1.739164149084   102.70740641   354.62769212
 O     42  41  20     3.714117183454   152.55596790   270.48182988
 H     68  42  41     1.821503873881   130.91250562   204.44651126
 H     68  42  41     1.895575232842   109.76834142    90.73039814
 O      3   1   2     4.215783759615   133.05408101   298.33977058
 H     71   3   1     1.798419707635   113.88646793   257.45627319
 H     71   3   1     1.865380819237    48.08152373   162.18965446
 O     27  26  28     4.216842464449   154.83484963   300.38041044
 H     74  27  26     1.874737858053    78.26357704    27.67107748
 H     74  27  26     1.802782884931    77.78805891   268.07303308
 O     48  47  30     4.039021614888   130.82369994   338.02359414
 H     77  48  47     1.865572248333    60.41363614    40.94994028
 H     77  48  47     1.779756874381   112.00383778   141.27844151
 O     43  41  20     4.978989080790   122.73907908   136.30357000
 H     80  43  41     1.736287117917    71.02368817   162.00122300
 H     80  43  41     1.865572248333   106.07889504    60.53753304
 O     23   8   7     5.707473492194   112.06018275     3.16849051
 H     83  23   8     1.748788136726   109.68727133   303.45122432
 H     83  23   8     1.835467948530    11.14733959   224.19322718
 O     51  50  14     3.993139330383   173.01635075    32.19574078
 H     86  51  50     1.844395940899    96.95683693   268.96208706
 H     86  51  50     1.804069986037   104.59122249   156.14312318
 Q     71   3   1    13.388826349246   122.40171668    64.86327023
 Q     89  71   3     3.063105583616    58.91604406   126.66424649
 Q     90  89  71     1.648400210175    22.58434227    37.39763541
 Q     34  32  17     8.196751094919   126.49663545   111.67802286
 Q     92  34  32     2.786433064201   114.80574630   343.65408247
 Q     92  34  32     1.543803319203   117.24655437   311.92317903
 Q     37  35  30     5.156875305362   164.85060950   212.44343820
 Q     95  37  35     2.838869348669    54.09400125    99.48635225
 Q     95  37  35     1.549344958270    37.73585492    71.13916284
 Q      6   4   1     8.346537630614   120.04193146   287.45263391
 Q     98   6   4     2.922362334759    72.06872055     9.83418420
 Q     99  98   6     1.570293057577    23.71819753    46.38348118
 Q     81  80  43     8.797887863973   129.79919433   185.64898436
 Q    101  81  80     2.832131491438    98.05997893    15.42105478
 Q    102 101  81     1.560712446879    26.83205793   107.42411627
 Q     88  86  51     4.512846430310   150.98438051   152.81719432
 Q    104  88  86     3.046271351731    81.65970407   301.75405891
 Q    104  88  86     1.624395218523    72.48787927   281.57395817
 Q    104  88  86     5.942099520277   137.05743114    94.55715497
 Q    107 104  88     2.997346322644    43.49454272   283.92342456
 Q    108 107 104     1.619551524518    25.42517998   346.67997049
 Q     32  17  16     5.773445810013   136.46402777   218.80023279
 Q    110  32  17     2.847222214978   158.91519822   179.49441030
 Q    110  32  17     1.556703123536   135.07011334   166.46296168
 Q     68  42  41     3.479046886812   108.09240942   315.57574576
 Q    113  68  42     2.688795420174   132.20354958   140.28895038
 Q    113  68  42     1.529277730700   149.43815064   177.42504790
 Q     98   6   4     9.738142169955   144.32653104    96.84181698
 Q    116  98   6     2.756021581887   128.48692615   269.97616478
 Q    117 116  98     1.511190252335    26.93130675   185.60884867
 Q     96  95  37     7.475150855303   101.36091016   228.26051029
 Q    119  96  95     2.997048455638   116.18548844    92.78623939
 Q    119  96  95     1.581171246053    97.69359186    81.43186180
 Q     98   6   4     4.495562754052    65.27941342   232.55438150
 Q    122  98   6     2.922789996052    90.77082713    61.11136088
 Q    123 122  98     1.602817538326    25.12776709   208.68774662
 Q    120 119  96     5.058998394338   105.08388932    83.83688140
 Q    125 120 119     2.981099128450    99.26992537   192.21141573
 Q    125 120 119     1.613365791551    98.50170484   169.22276495
 Q    101  81  80     9.415786837923   102.61358460   269.81347354
 Q    128 101  81     2.826451697986    39.27722006   204.83516978
 Q    129 128 101     1.534755479698    26.25708194    37.91925874
 Q     83  23   8     4.228132897838    89.49296879    49.73533943
 Q    131  83  23     2.925293613802   131.76311542   155.44070251
 Q    131  83  23     1.587144969153   133.78483925   186.65055424
 Q     52  50  14     6.764401332441   149.98499949   112.98081310
 Q    134  52  50     2.848538849599    95.26362706   295.13104080
 Q    135 134  52     1.566650209562    25.94753253   244.81607696
 Q     79  77  48     9.938306714813    95.25679762   185.17346015
 Q    137  79  77     2.829103687295    58.47654023    30.50748454
 Q    138 137  79     1.534639135425    25.89680650   335.35374161
 Q     54  53  24     5.598247889749   150.60667615    43.58173517
 Q    140  54  53     2.709698592310   154.23492683     8.04039243
 Q    140  54  53     1.538705950789   139.03271678    56.77937385
 Q    128 101  81     6.790772340385   116.57031721    20.30744048
 Q    143 128 101     3.243179680846   116.56314317   169.51353555
 Q    143 128 101     1.710176049810    97.89498906   161.32222712
 Q    126 125 120     4.937250839203    82.79819404   138.54339079
 Q    146 126 125     2.913918482136    71.47787882   286.97995205
 Q    147 146 126     1.597908437857    24.58080163   227.68710334
 Q     99  98   6     5.876714071053   125.90927743   205.25618123
 Q    149  99  98     2.800941340626    54.70845396    26.09839092
 Q    150 149  99     1.527876009296    26.96459252   338.75064447
 Q     54  53  24     4.127959568395   144.82517717   279.73117108
 Q    152  54  53     2.892021959024    72.33758418   221.05540440
 Q    152  54  53     1.587932271387    59.27220700   197.38802065
 Q    112 110  32     3.640163907582   107.64136773   347.38095604
 Q    155 112 110     2.997108031407   136.00119128   199.49825726
 Q    156 155 112     1.635786936161    25.55209560   177.33971395
 Q     89  71   3     5.841057582677    62.87017445   269.44090292
 Q    158  89  71     2.825061567179   118.69095750    38.40636906
 Q    159 158  89     1.574040914563    27.02020451    75.77733932
 Q     67  65  18     8.299555844420   147.76480717   229.33816489
 Q    161  67  65     2.863480753883    37.71313168    66.46005155
 Q    162 161  67     1.536615790054    26.94353280    77.56735414
 Q    135 134  52     5.002351727144   139.94198869   192.09303260
 Q    164 135 134     2.757899753059   105.27366887   258.98976484
 Q    165 164 135     1.527992868527    25.62375935    25.25410842
 Q     84  83  23     3.649471674972    82.82564524   237.39836435
 Q    167  84  83     2.842703409515   129.16641808   305.75934616
 Q    167  84  83     1.577666697460   154.82853891   297.68374276
 Q     45  44  28     6.799601220533   112.40069738    95.94804185
 Q    170  45  44     3.005436983199   113.76030572    90.45917419
 Q    171 170  45     1.588494391221    22.40180604   343.40007720
 Q    102 101  81     6.507603328629    85.51926587   314.37249623
 Q    173 102 101     2.744270155403    96.47785381    64.63030276
 Q    174 173 102     1.492046190467    27.01395323   280.90366611
 Q    168 167  84     4.107318773959   111.73173984    47.53062328
 Q    176 168 167     2.953902483481    99.36416340     2.22801642
 Q    176 168 167     1.599695308349   119.69633548    14.05732468
 Q    141 140  54     3.788182168908   108.40806670   249.97494747
 Q    179 141 140     3.094711432641    81.75294830    55.36178352
 Q    179 141 140     1.672487699745    80.78223328    32.43160450
 Q     50  14  13     7.482957579092   108.75247452   182.50559208
 Q    182  50  14     2.825756718067   131.05564313    16.35723843
 Q    183 182  50     1.542183256807    26.29984317   125.03096972
 Q    138 137  79     6.604856421204   103.85704359   262.51484231
 Q    185 138 137     3.088416138465    31.26943924    38.06222323
 Q    185 138 137     1.642323138022    53.93073389    37.96220262
 Q    184 183 182     6.679934637440   125.74454135   192.96095258
 Q    188 184 183     2.876173108668    15.16238525    16.92038109
 Q    189 188 184     1.579928586360    24.71815388   181.13303993
 Q    188 184 183     5.614426910205    95.54828600   124.90745830
 Q    191 188 184     2.925659817181   117.28654190   221.46769280
 Q    192 191 188     1.600141714192    24.60616296   150.64257825
 Q    182  50  14    10.111447597120    89.25957805   223.06440168
 Q    194 182  50     3.033584372879   126.00061424   230.88251386
 Q    194 182  50     1.613255116484   120.76537319   203.81740115
 Q     82  80  43     4.301400254858   126.29625736    76.84976764
 Q    197  82  80     2.936624683778    82.82007626   133.94957967
 Q    197  82  80     1.596455132929    71.69664094   154.99183246
 Q    137  79  77     4.465235317391   158.10213135   108.43970991
 Q    200 137  79     2.895353995926    99.89132071   327.47948767
 Q    200 137  79     1.583991847042   112.12639947   303.14801888
 Q     33  32  17     5.497154533226    86.20769354   179.67898957
 Q    203  33  32     2.922545625833    78.89127106   109.69755884
 Q    204 203  33     1.594664631726    24.55929700    74.69446322
 Q    161  67  65     4.764433953458   126.75971338   283.91799041
 Q    206 161  67     2.879647498263    79.40961639    84.27461962
 Q    207 206 161     1.566080249122    25.54631883    15.79243901
 Q     98   6   4     4.449010936466   130.63123080   220.21554139
 Q    209  98   6     2.924011540802    93.18186844   315.35002585
 Q    209  98   6     1.586582371224    73.38499896   328.34378700
 Q    119  96  95     4.443951270609    74.37045094   279.53123658
 Q    212 119  96     3.061356336952    86.05951882   318.81809495
 Q    212 119  96     1.626811657400    66.64961919   307.70562019
 Q    149  99  98     5.739574569453   135.67009059    99.06691801
 Q    215 149  99     3.010838446383    64.95576673    90.62948237
 Q    216 215 149     1.617013819171    21.96235400    53.35988288
 Q    195 194 182     6.185180737199    96.34748968    20.27956632
 Q    218 195 194     2.986783743398   137.62842596   338.84627759
 Q    218 195 194     1.606156049626   113.93456943   346.57976578
 Q    157 156 155     3.384984300366    95.93399493   113.57560431
 Q    221 157 156     2.943183995926   134.14084983   229.27526404
 Q    221 157 156     1.582187241675   143.20694303   261.97166888
 Q    192 191 188     7.886363987450   109.24392484    62.38051194
 Q    224 192 191     2.850606618199    60.82421193   110.73928948
 Q    224 192 191     1.523545916537    87.82317586   112.70969920
 Q     70  68  42     4.877800103621   135.54563159   159.09626242
 Q    227  70  68     2.743554357852    62.11314135    97.99719111
 Q    227  70  68     1.513905356333    45.15694592   125.42424826
 Q    228 227  70     8.046994415842   110.03088767   137.98423029
 Q    230 228 227     2.942213168704   101.72410176   134.18461926
 Q    231 230 228     1.568472691155    23.90691758    56.99440741
 Q    215 149  99     7.859125399987   102.52850566   297.73481324
 Q    233 215 149     2.949244425694   108.88665771    64.83591157
 Q    234 233 215     1.595672035869    24.60115909    81.69272777
 Q     34  32  17     4.513004689728   154.49659535   143.79752702
 Q    236  34  32     3.018419748882    73.13781622   216.71103529
 Q    236  34  32     1.608821870630    55.34962524   202.92612019
 Q    217 216 215     3.944868369445   130.97015637   160.63571138
 Q    239 217 216     3.074277193377   145.46731556   190.32061635
 Q    240 239 217     1.656612008242    23.10062440   196.33269503
 Q    110  32  17     6.023396448605   110.34122291    24.57362103
 Q    242 110  32     2.759323719794    95.77726162    18.29415275
 Q    243 242 110     1.574834767879    29.02795925   190.74669076
 Q    195 194 182     5.813879963583   103.37776726   137.76475215
 Q    245 195 194     2.915694944371    74.70850803   214.88592260
 Q    245 195 194     1.630101028537   101.96524678   216.04696679
 Q    148 147 146     3.772311806505   108.10325389   186.55491507
 Q    248 148 147     2.978402629224   158.49371902   105.00292037
 Q    248 148 147     1.597461407932   175.68367810   292.27182218
 Q    121 119  96     4.799383561237   106.09146683    30.24550614
 Q    251 121 119     2.872756671612   117.58105449   178.67439202
 Q    251 121 119     1.567447805996   141.10683420   170.61503860
 Q     59  46  44     3.722760483825    77.64817696   291.30071799
 Q    254  59  46     2.954748614133   153.94393348   151.63778862
 Q    254  59  46     1.650889669871   165.74137098   229.97848255
 Q    222 221 157     3.960002162259   160.92338789    47.87961057
 Q    257 222 221     3.170124718755    71.81681916   322.64161452
 Q    257 222 221     1.720481230200    66.65576501   298.55270389
 Q    169 167  84     3.956799535557   114.65074573   157.56072009
 Q    260 169 167     2.830933372858   131.69651776   144.08691407
 Q    261 260 169     1.525653983230    25.50350655   150.58154732
 Q    179 141 140     4.719853474134    70.40296752   188.51391790
 Q    263 179 141     2.817340211449    58.18559585   133.57832662
 Q    264 263 179     1.542414798473    25.75314482    17.75244956
 Q     80  43  41     7.215413883161   115.71973622   305.17089487
 Q    266  80  43     2.854800207771   143.39999613   321.18595804
 Q    267 266  80     1.554177683578    26.49074908   314.20131971
 Q    185 138 137     4.773868633652   124.66170045   216.57648315
 Q    269 185 138     2.868464841470    66.15332883   163.48873284
 Q    270 269 185     1.572679090878    24.59993327    60.66767233
 Q    176 168 167     4.704051808025    72.91538021   192.70745962
 Q    272 176 168     2.878407126264    82.90383353    56.49352056
 Q    273 272 176     1.566308258186    24.77509767   347.67551509
 Q    191 188 184     4.915540566817    93.70282833    96.68338073
 Q    275 191 188     2.687001848980    73.27317915    91.75749705
 Q    276 275 191     1.520025975177    28.63871852   292.02880684
 Q    150 149  99     4.578795113757   158.95942960   206.44707582
 Q    278 150 149     2.988755868897    92.56200998   289.11275387
 Q    279 278 150     1.590291839481    21.97211581   345.95332134
 Q    278 150 149     3.921580143879   105.42156535    66.02948310
 Q    281 278 150     3.041343815412   105.98587541    60.10476612
 Q    281 278 150     1.627360347644    86.59312648    70.71258076
 Q    170  45  44     7.324828114092   113.88409362   356.23213866
 Q    284 170  45     2.919366951550   129.74727594    35.80052405
 Q    285 284 170     1.592423674138    26.03656043   271.69784062
 Q    256 254 255     3.796515770134   111.11974630   140.46129340
 Q    287 256 254     2.762557278125   122.55946387   239.50458410
 Q    288 287 256     1.518968402185    27.30892613   189.42092367
 Q    243 242 110     4.078088543081   162.63637232   193.38115023
 Q    290 243 242     2.757057972478    93.22270170   297.06354544
 Q    291 290 243     1.526940813487    26.84883457   256.64952072
 Q    285 284 170     6.604586079374   124.60061437   269.31002415
 Q    293 285 284     2.790979000600    70.77127869   141.49459505
 Q    294 293 285     1.538589905240    28.15551796    91.59238355
 Q    194 182  50     6.616443684282   116.32121735    60.68446239
 Q    296 194 182     2.936807084715   116.92797651   119.00694230
 Q    297 296 194     1.598355342757    24.15268772   154.07587810
 Q    172 171 170     4.128175835734   117.65439572   121.61322853
 Q    299 172 171     3.094422937946   128.22742429   234.44185873
 Q    299 172 171     1.654994485960   148.84221663   216.30198612
 Q     79  77  48     4.615034674335   132.26415184    58.14750864
 Q    302  79  77     2.970538885806    83.60486105   187.03603812
 Q    303 302  79     1.601034152474    24.61220352   329.58749123
 Q    279 278 150     4.758921752183    97.96056287   255.20790051
 Q    305 279 278     2.697083447414    96.36079118   227.36495760
 Q    306 305 279     1.531844221947    28.74188698   293.84542261
 Q    245 195 194     4.595765781860    67.06992428    55.57777494
 Q    308 245 195     2.866783680647    78.52609922   280.18394852
 Q    308 245 195     1.565281955843    53.48692059   272.54492744
 Q    267 266  80     5.718631014468   128.69564190   277.46924484
 Q    311 267 266     2.920406514180    95.97848968    45.58796996
 Q    311 267 266     1.582300089807   106.34544848    67.66862565
 Q     95  37  35     4.244612636961   110.94768384   239.71022012
 Q    314  95  37     3.022794015545    87.23374901   194.87531698
 Q    315 314  95     1.624065425560    22.22349002   327.32363206
 Q    233 215 149     3.488221509832    22.85702038   148.74227736
 Q    317 233 215     2.932121868784   126.45689545   117.42545362
 Q    318 317 233     1.612147947925    26.48287652   191.40415929
 Q     44  28  26     4.662494755247   139.93335362    30.25886837
 Q    320  44  28     3.039934480853   105.51081241   276.76559913
 Q    320  44  28     1.623295648087   127.14222226   281.94990574
 Q    174 173 102     4.894974351246    91.77018359   203.10804656
 Q    323 174 173     2.984810314875   126.50272090   271.13638456
 Q    324 323 174     1.617345050027    25.98216969    99.13073399
 Q    114 113  68     4.691509167865   146.71996544   275.73466586
 Q    326 114 113     2.807181652345    64.74768717    88.17049618
 Q    326 114 113     1.552568446584    41.65418113    72.79449938
 Q    110  32  17     4.219890050343    57.66995466    62.56298741
 Q    329 110  32     2.966870030256    73.58409433   303.56730535
 Q    329 110  32     1.588943943909    74.89473074   278.48761928
 Q     60  59  46     4.900588566512   132.32857522    11.94654558
 Q    332  60  59     2.794112023454    76.14500355   180.87964364
 Q    333 332  60     1.569041782531    27.10869561    20.79384738
 Q    269 185 138     5.302323693056   133.65924349    25.54375497
 Q    335 269 185     2.925659817181    49.35098668   311.36828078
 Q    335 269 185     1.586244716688    26.05504194   320.35171592
 Q    158  89  71     4.171845972007    85.47628105   282.14002564
 Q    338 158  89     2.889798466671    71.67725885   356.14581764
 Q    339 338 158     1.600476436864    25.87564820   301.57119893
 Q    312 311 267     4.478491463994   146.30197991   198.29947003
 Q    341 312 311     3.017236426056    64.94583803   111.64475787
 Q    342 341 312     1.642866647697    23.48457626   251.77061965
 Q    309 308 245     5.182744029292   164.93945979    24.61835405
 Q    344 309 308     2.907600205060   103.94720350   280.92654045
 Q    344 309 308     1.564026671748   121.14784045   298.59469680
 Q    210 209  98     7.407172040283   121.07908366   220.01993778
 Q    347 210 209     2.902929358341   111.22291970   138.65265112
 Q    348 347 210     1.590179558488    24.63561681   345.18754519
 Q    242 110  32     5.779566039541    94.79566136    98.51118371
 Q    350 242 110     2.805145525941    21.57449429   182.52350624
 Q    351 350 242     1.533940884474    25.06166168   238.96030637
 Q    212 119  96     4.329452892697    87.72680586   115.66101553
 Q    353 212 119     3.155842643648    76.71972272   108.39982118
 Q    353 212 119     1.619661769338    61.60828783   123.46911904
 Q    203  33  32     4.127829802553   105.69294022   333.02694644
 Q    356 203  33     2.967471792839    87.35988544   283.10927375
 Q    356 203  33     1.600922624895    79.26471521   259.25064883
 Q    353 212 119     4.566768649279   129.73482842   308.16648399
 Q    359 353 212     2.876359343073    65.82467628   263.80276848
 Q    360 359 353     1.574381186427    24.88145650   292.32808406
 Q    341 312 311     4.740501457146   119.52767025   233.13087404
 Q    362 341 312     2.852735478842    61.97359259    33.86231093
 Q    362 341 312     1.541372587071    42.27855542    53.72234540
 Q    305 279 278     5.270574584330   128.77900678   304.45803267
 Q    365 305 279     2.877662646436    80.98913411   104.91726780
 Q    365 305 279     1.542762045815    55.91408808   108.88139757
 Q    142 140  54     4.404035034008   125.34985965   103.68625006
 Q    368 142 140     2.907354558103   144.18967472   245.68853740
 Q    368 142 140     1.601480185120   150.51872961   199.46662539
 Q    201 200 137     4.104187598528   123.60897632    44.88597587
 Q    371 201 200     3.036584689774    81.76289076   120.34942822
 Q    371 201 200     1.635459440358    58.92080763   116.91167490
 Q     57  56  29     4.760947384046   158.60112767   256.48464232
 Q    374  57  56     2.826451697986    84.53159886   239.29603158
 Q    374  57  56     1.554752007416    64.02934806   222.98583204
 Q    187 185 138     5.805428145044   118.00139739   125.99054657
 Q    377 187 185     2.797433026345    92.93552597   105.44771843
 Q    377 187 185     1.512961524972   114.94676345   123.85449319
 Q    262 261 260     4.294212934915   142.12261385   162.12887110
 Q    380 262 261     2.827588569399   160.18681905   349.35928772
 Q    380 262 261     1.559453484556   170.98854760   227.34898426
 Q    198 197  82     4.323922996648    93.81369408   234.13713960
 Q    383 198 197     2.701383172361   124.70526944   255.98875222
 Q    384 383 198     1.508351889675    27.23698551    24.76631148
 Q    156 155 112     4.203058500901   143.33035307    79.26232108
 Q    386 156 155     3.135465127051    85.72489679   160.47410716
 Q    386 156 155     1.687367776703    73.79621591   179.29400194
 Q    129 128 101     5.199632194478   143.77412239   286.04110360
 Q    389 129 128     2.774617384042    67.05147254   215.28568707
 Q    390 389 129     1.534057281703    26.42338064    23.91524259
 Q    282 281 278     4.015612454018   166.87432381   271.73945980
 Q    392 282 283     2.878903339193    87.91994527   121.61535347
 Q    392 282 283     1.592535796911    74.39924825   144.91549643
 Q    205 204 203     4.068313092524   130.44776911   137.70787159
 Q    395 205 204     2.633508129280   116.48109434   328.85750347
 Q    395 205 204     1.491208264826   146.03559175   326.91239208
 Q    263 179 141     4.513321191916   141.89771928     1.03266968
 Q    398 263 179     2.840944155181    72.36944111   352.49948899
 Q    398 263 179     1.555326119177    77.60023537   326.74797932
 Q    292 291 290     4.300320846618   120.23485003   147.69640657
 Q    401 292 291     2.889736678573   139.19913051    88.71962269
 Q    401 292 291     1.562656120874   162.76768221    70.08538181
 Q    321 320  44     3.875044597803    84.21492148    65.79121497
 Q    404 321 320     2.792450040909   147.07301014   130.13865227
 Q    405 404 321     1.546922933926    26.40951168   195.58503086
 Q    261 260 169     5.040612004621   113.17419153   307.40674395
 Q    407 261 260     2.805463768103    61.75204235    88.18724770
 Q    408 407 261     1.558308090729    26.79204524    57.18798907
 Q    365 305 279     5.211979786305    59.78483401   353.91991177
 Q    410 365 305     2.763203535714   150.65151290   245.87598079
 Q    410 365 305     1.510126491516   153.57783446   182.56635866
 Q    293 285 284     4.330978560334    55.91064738   346.98944739
 Q    413 293 285     2.788162673949    95.35872777   186.97344679
 Q    413 293 285     1.549344958270    80.34944698   163.33745200
 Q    266  80  43     4.972960725459    82.18081459    67.76862647
 Q    416 266  80     2.721796108200    95.95753987   344.87788421
 Q    416 266  80     1.533125856431    68.71545011   336.77665018
 Q    349 348 347     3.674825013413   112.80288237   241.61144530
 Q    419 349 348     2.967110749935   137.56821992     8.02135238
 Q    420 419 349     1.594664631726    22.51251613   106.93603625
 Q    381 380 262     5.495855138441   101.16189024   273.71523729
 Q    422 381 380     3.004842823697    98.81411653   204.44983104
 Q    422 381 380     1.606489519171   109.46563929   181.47832586
 Q    400 398 263     4.316276796153   110.92188995   272.21680980
 Q    425 400 398     2.895477331063   164.72678848   237.72797523
 Q    425 400 398     1.599025465913   156.49909756   156.86184586
 Q    183 182  50     4.521542472488   133.18648211   328.32786392
 Q    428 183 182     2.945791508708    64.42747598   308.24366531
 Q    428 183 182     1.603151702311    52.99268216   282.79931081
 Q    362 341 312     4.499016863706   168.27416192    98.97714236
 Q    431 362 364     2.950455017825    95.13663833     4.78926011
 Q    431 362 364     1.609154787730    95.00026359   339.95349801
 Q    129 128 101     3.681863566144   105.54342220    25.50677221
 Q    434 129 128     2.960845677813    87.12152961   173.59364705
 Q    435 434 129     1.589505705972    23.66160031   167.91211652
 Q    403 401 292     4.307456523224   101.70831178   249.43557567
 Q    437 403 401     2.871202401806   169.55624344   202.14277714
 Q    438 437 403     1.580719482830    25.34465261   172.29812637
 Q    294 293 285     5.089295966876   141.50070672   302.48614590
 Q    440 294 293     2.917653923307    57.67202901   286.12608702
 Q    441 440 294     1.559338983034    24.62007206   318.06557635
 Q     93  92  34     4.119516286351   134.06209574    27.82323202
 Q    443  93  92     2.828472486803    67.39443876    99.38588352
 Q    443  93  92     1.554752007416    59.43276935   127.09758933
 Q    240 239 217     6.275398949081   105.05662290   236.20496686
 Q    446 240 239     2.924927364574    39.35449311   348.98738926
 Q    447 446 240     1.592199404906    23.30629800   123.39304569
 Q    117 116  98     3.967614915948   149.35048816   351.88568971
 Q    449 117 116     2.899975473721    79.11025533     0.95945320
 Q    450 449 117     1.574834767879    24.65468591   122.27008231
 Q    407 261 260     4.095172133291   112.03341231   258.89120505
 Q    452 407 261     3.148592250712    80.70003479    97.96755157
 Q    453 452 407     1.691911815893    22.43954659    54.86605950
 Q    237 236  34     4.393684379517    98.91010117   143.42516613
 Q    455 237 236     2.812265518786    85.06593310   176.29253825
 Q    455 237 236     1.552568446584    58.82952482   174.89992578
 Q    115 113  68     3.456907787547   111.79293128   133.03761549
 Q    458 115 113     2.925781874789   143.81659746    67.34612280
 Q    459 458 115     1.605043984098    24.77320815   174.60073951
 Q    228 227  70     4.750021263762   115.49007276   197.57044750
 Q    461 228 227     3.000323366268    77.26429719   239.24937012
 Q    461 228 227     1.605043984098    69.00265755   216.45263078
 Q    252 251 121     4.046750454452   139.79509936   330.51150854
 Q    464 252 251     3.055693586184    71.73608481   176.20940003
 Q    464 252 251     1.658873889740    61.70389018   152.76719134
 Q    104  88  86     4.373440350937   141.68620647   186.66705726
 Q    467 104  88     2.976483632445   111.55248579    79.76240895
 Q    467 104  88     1.607600584744   136.03592289    75.72218849
 Q    301 299 172     4.128997548313   105.52864223   194.21855657
 Q    470 301 299     2.955715323995   152.40696782   327.61045484
 Q    470 301 299     1.584442677234   166.14639784   266.53760554
 Q    435 434 129     4.357775661851   132.57766366   264.66102156
 Q    473 435 434     2.946336975153    95.52552494   142.46171437
 Q    473 435 434     1.568131137195    74.07342240   154.37437792
 Q    275 191 188     4.266305250586   110.26368751   268.05723977
 Q    476 275 191     2.668531513730    82.34272574   254.36141155
 Q    477 476 275     1.481959813778    28.49096091    18.97474875
 Q    218 195 194     4.591295664168   106.54914710    87.64439988
 Q    479 218 195     2.825756718067   128.23787116    25.10570308
 Q    479 218 195     1.554866846727   113.26792073    49.55324036
 Q    377 187 185     3.695513949207    42.18528592   307.77312250
 Q    482 377 187     2.901268168300    91.81514288   224.44444458
 Q    482 377 187     1.577553517884    79.28593941   203.77200389
 Q    197  82  80     4.258597527089   108.12434731    26.75382286
 Q    485 197  82     2.929989748512   102.97979215   316.76983676
 Q    485 197  82     1.583991847042    79.69227684   306.04694611
 Q    406 405 404     3.689808231253   113.18201492   143.95554492
 Q    488 406 405     2.816326004437   137.58875301    60.63734318
 Q    489 488 406     1.612812340267    30.37076270   217.14966185
 Q    460 459 458     3.438107298666   104.11702596   116.60935654
 Q    491 460 459     3.107953240177   148.64312536    34.22923421
 Q    492 491 460     1.631086546328    22.52133741   199.39847931
 Q     74  27  26     4.056577866504    98.95464821   115.26896662
 Q    494  74  27     2.938083574209   143.96423786   341.76508075
 Q    495 494  74     1.577213930426    25.05935840   230.07086661
 Q    455 237 236     4.394293916445   166.61091638   196.37005106
 Q    497 455 457     2.915939888711    60.92086129   137.62823089
 Q    497 455 457     1.591077584570    55.71090561   167.05404245
 Q    152  54  53     4.052526396001   149.68111323   341.68166135
 Q    500 152  54     3.023443704084    69.44984504    40.64556102
 Q    500 152  54     1.593320435394    56.12211531    25.04098157
 Q    190 189 188     6.265717498008   110.13604129   148.38407019
 Q    503 190 189     2.905327178215    18.02660888   294.74518483
 Q    504 503 190     1.605600113141    25.67516930   155.72786303
 Q    418 416 266     3.603683459230    94.38906953   272.73890306
 Q    506 418 416     2.899174945371   161.07458156   133.25072593
 Q    506 418 416     1.583879119444   164.61911174    38.32548794
 Q    182  50  14     3.732292835599   133.19490546   228.00631970
 Q    509 182  50     2.879027379062   138.68378856   110.75573086
 Q    510 509 182     1.553832987381    25.47687534   259.91862756
 Q    121 119  96     3.611058479278   106.57452821   319.00212699
 Q    512 121 119     2.882931903118   141.34008183    90.47682428
 Q    513 512 121     1.582187241675    25.21473300   156.23527550
 Q    182  50  14     4.509521699552    57.21181986   205.03022970
 Q    515 182  50     2.877662646436    69.79795227    13.37054375
 Q    516 515 182     1.556244257462    27.09843039    23.87210909
 Q     56  29   9     4.025205383811   151.81233201   307.22941224
 Q    518  56  29     2.900283310405   158.97626831    69.66916473
 Q    518  56  29     1.590291839481   175.57927228   277.41067146
 Q    134  52  50     4.537074639682    56.84851201    70.07020895
 Q    521 134  52     2.858487976006    69.79046354   110.95015032
 Q    521 134  52     1.562427578844    52.53056590   131.99621672
 Q    181 179 141     3.880662008765    99.50410183   177.41308981
 Q    524 181 179     3.026749047243   124.36908315   197.58939690
 Q    525 524 181     1.626262782032    21.47392799   139.48984581
 Q    505 504 503     3.478584954009   106.77889800   228.02144527
 Q    527 505 504     3.129993504831   150.32269226   285.41886408
 Q    528 527 505     1.662207232306    21.15711677   208.55526551
 Q    365 305 279     6.130756223939   139.89061905   333.31372060
 Q    530 365 305     3.066135247125    58.45633206   122.80770556
 Q    531 530 365     1.595672035869    21.81962089   320.84092544
 Q    179 141 140     5.211637192667    86.66826196   295.20361493
 Q    533 179 141     2.872694516966    55.52186742    75.49174386
 Q    534 533 179     1.564140830113    25.77149742   171.90809213
 Q    517 516 515     3.932174542938    85.72630519   143.91964302
 Q    536 517 516     3.022912151120   149.37434104     8.70649948
 Q    537 536 517     1.650565170670    23.79869970   133.30958934
 Q    381 380 262     4.163363031240    97.91410718    30.58714028
 Q    539 381 380     2.691516705778    79.31132267   240.09861345
 Q    540 539 381     1.530911450222    28.87480445   317.77661802
 Q    463 461 228     4.479926520220    89.41665711   196.41680552
 Q    542 463 461     2.940088366543   170.41768721   219.52551284
 Q    542 463 461     1.589505705972   161.70930102   108.43708108
 Q    264 263 179     4.772596789049    97.45907507   102.73800138
 Q    545 264 263     2.693638725783    96.24175123   336.85162882
 Q    545 264 263     1.498613589697   117.26772946   355.49889130
 Q    139 138 137     4.182446798551   128.48399750   157.48885693
 Q    548 139 138     2.935651687376   174.81885293    20.06737955
 Q    549 548 139     1.582187241675    23.50947421   186.62569513
 Q    422 381 380     4.435908204452    68.62936094   322.51054663
 Q    551 422 381     2.863480753883    82.40212556   122.27680093
 Q    552 551 422     1.533940884474    24.66264769   104.14130809
 Q    292 291 290     3.451428423722   110.54431136   234.07395096
 Q    554 292 291     2.969697254146   134.77619141   253.93772248
 Q    555 554 292     1.608932850650    24.79956751   142.06206503
 Q    433 431 362     3.947899769094   109.72808844   221.13122918
 Q    557 433 431     2.963317143633   159.25387894   146.45586432
 Q    557 433 431     1.602594723626   163.89768107   231.64194594
 Q    461 228 227     4.367066737682   123.92925198    26.40264503
 Q    560 461 228     2.798645486682    76.59915412    33.63417673
 Q    561 560 461     1.521786963574    26.06835605   324.12640133
 Q    224 192 191     3.981586146052    47.20711811   242.16915784
 Q    563 224 192     3.056102589582    92.69980307    79.24671550
 Q    563 224 192     1.630648611954   103.68714168    61.25570378
 Q    133 131  83     4.018945927394   101.00902681    48.75243555
 Q    566 133 131     3.035231972846   132.33063133   230.10799646
 Q    567 566 133     1.626701897143    22.14785567   199.96745273
 Q     38  27  26     3.265510187108   100.01150766   311.77155337
 Q    569  38  27     2.938083574209   143.09629791   142.98406721
 Q    569  38  27     1.598243628248   166.68422449   130.82076940
 Q    317 233 215     4.784329790836    88.60220611   200.04875705
 Q    572 317 233     2.831122583185   119.08501755   173.21735019
 Q    572 317 233     1.555555704553   143.35783606   164.86829986
 Q     74  27  26     4.319088864803   156.91389263   214.10829989
 Q    575  74  27     2.807181652345   145.82699740   344.95987969
 Q    576 575  74     1.567903393219    27.28314250   188.10305014
 Q    344 309 308     3.724534676965   101.87040720    40.52638813
 Q    578 344 309     2.939359509357   138.34343480    51.19664255
 Q    579 578 344     1.606378370348    24.59038625    82.14186549
 Q    188 184 183     4.792123412755   138.79071550   225.47946071
 Q    581 188 184     2.814677138612    59.83260876   297.44365379
 Q    581 188 184     1.580380575665    47.20490871   330.29966742
 Q    574 572 317     3.860826574354    96.03448175   258.00552049
 Q    584 574 572     2.940331278789   152.66316111   331.95026036
 Q    585 584 574     1.586244716688    24.86550473   199.00300273
 Q    262 261 260     4.205776453535    91.65837263   249.34827913
 Q    587 262 261     2.802661996879   164.10535933    19.31987875
 Q    588 587 262     1.545883761844    25.17561133    60.91807145
 Q    450 449 117     4.005550812934   137.05283341   294.35880737
 Q    590 450 449     2.919917354340    91.86693346   172.07053626
 Q    590 450 449     1.586582371224    74.39247647   153.80566827
 Q     43  41  20     4.136256114368    93.61281613    88.47976123
 Q    593  43  41     2.874247979900   169.87422674   264.56713997
 Q    594 593  43     1.582525761932    25.80648817   349.44731148
 Q    338 158  89     3.904285781884   105.35915535   158.64142859
 Q    596 338 158     2.891589747193    89.69371137   197.28932226
 Q    596 338 158     1.597573177140    74.69634465   175.87501349

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

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

-------------------------------------
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 final028.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    598
Number of basis functions                   ...   2372
Number of shells                            ...    948
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            ...   2108
   # of shells in Aux-J                     ...    740
   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 (  0.3 sec) Dimension = 948
Calculating pre-screening integrals (ORCA)  ... done (  0.4 sec) Dimension = 768
Organizing shell pair data                  ... done (  2.0 sec)
Shell pair information
Total number of shell pairs                 ...    449826
Shell pairs after pre-screening             ...    185563
Total number of primitive shell pairs       ...    632514
Primitive shell pairs kept                  ...    221412
          la=0 lb=0:  48821 shell pairs
          la=1 lb=0:  53025 shell pairs
          la=1 lb=1:  14451 shell pairs
          la=2 lb=0:  27824 shell pairs
          la=2 lb=1:  15752 shell pairs
          la=2 lb=2:   4231 shell pairs
          la=3 lb=0:  10966 shell pairs
          la=3 lb=1:   6393 shell pairs
          la=3 lb=2:   3393 shell pairs
          la=3 lb=3:    707 shell pairs

Calculating one electron integrals          ... done (  1.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.5 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3836.920316937847 Eh

SHARK setup successfully completed in   6.3 seconds

Maximum memory used throughout the entire GTOINT-calculation: 260.7 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       .... 2108
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final028.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  290
 Basis Dimension        Dim             .... 2192
 Nuclear Repulsion      ENuc            ....   3836.9203169378 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.587e-06
Time for diagonalization                   ...    0.782 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.894 sec
Total time needed                          ...    1.707 sec

Time for model grid setup =    1.511 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.6 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.5 sec)
  promolecular density results
     # of electrons  =    289.971584961
     EX              =   -250.799849761
     EC              =     -9.888614732
     EX+EC           =   -260.688464492
Transforming the Hamiltonian                       ... done (   0.4 sec)
Diagonalizing the Hamiltonian                      ... done (   0.9 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   5.3 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                  ...   375634
Total number of batches                      ...     6026
Average number of points per batch           ...       62
Average number of grid points per atom       ...      628
Time for grid setup =    5.357 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                  ...    47864
Total number of batches                      ...      950
Average number of points per batch           ...       50
Average number of grid points per atom       ...       80
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                  ...   104678
Total number of batches                      ...     1791
Average number of points per batch           ...       58
Average number of grid points per atom       ...      175
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                  ...   223705
Total number of batches                      ...     3655
Average number of points per batch           ...       61
Average number of grid points per atom       ...      374
UseSFitting                                  ... on

Time for X-Grid setup             =    9.430 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.189 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2305.6010421613   0.000000000000 0.55373290  0.00076195  0.3911226 0.7000
  1  -2306.9053667957  -1.304324634433 0.41019596  0.00054238  0.1522452 0.7000
                               ***Turning on DIIS***
  2  -2307.3194468589  -0.414080063181 0.17521711  0.00051575  0.0346221 0.0000
  3  -2308.0682029130  -0.748756054150 0.38688469  0.00044702  0.0904931 0.0000
  4  -2308.2090536061  -0.140850693105 0.09390957  0.00011949  0.0154113 0.0000
  5  -2308.2137749662  -0.004721360084 0.02142370  0.00003138  0.0045744 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  -2308.21407969  -0.0003047255  0.000204  0.000204  0.002637  0.000010
               *** Restarting incremental Fock matrix formation ***
  7  -2308.21420779  -0.0001280964  0.000085  0.000264  0.004879  0.000029
  8  -2308.21420941  -0.0000016173  0.000092  0.000104  0.001104  0.000006
  9  -2308.21421491  -0.0000055064  0.000016  0.000047  0.001166  0.000007
 10  -2308.21421504  -0.0000001303  0.000017  0.000012  0.000208  0.000001
 11  -2308.21421517  -0.0000001326  0.000003  0.000011  0.000384  0.000002
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -50.980479309 Eh
New exchange energy                            =    -50.980425674 Eh
Exchange energy change after final integration =      0.000053635 Eh
Total energy after final integration           =  -2308.214161529 Eh
Final COS-X integration done in                =    56.176 sec

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

Total Energy       :        -2308.21416153 Eh          -62809.70052 eV

Components:
Nuclear Repulsion  :         3836.92031694 Eh          104407.90982 eV
Electronic Energy  :        -6145.13447847 Eh         -167217.61034 eV
One Electron Energy:       -10929.91015785 Eh         -297417.97583 eV
Two Electron Energy:         4784.77567938 Eh          130200.36549 eV
Max COSX asymmetry :            0.00002934 Eh               0.00080 eV

Virial components:
Potential Energy   :        -4439.63059887 Eh         -120808.49038 eV
Kinetic Energy     :         2131.41643734 Eh           57998.78986 eV
Virial Ratio       :            2.08294847


DFT components:
N(Alpha)           :      144.999978487504 electrons
N(Beta)            :      144.999978487504 electrons
N(Total)           :      289.999956975008 electrons
E(X)               :     -203.045653368442 Eh       
E(C)               :      -11.736791432340 Eh       
E(XC)              :     -214.782444800782 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    1.0435e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    3.7748e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    8.4801e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.0515e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.9673e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final028.orca.gbw) ****
             **** DENSITY final028.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final028.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final028.orca.gbw) ****
             **** DENSITY final028.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.174440      -521.7630 
   1   2.0000     -19.167522      -521.5748 
   2   2.0000     -19.162363      -521.4344 
   3   2.0000     -19.155953      -521.2600 
   4   2.0000     -19.155070      -521.2360 
   5   2.0000     -19.154643      -521.2243 
   6   2.0000     -19.149909      -521.0955 
   7   2.0000     -19.149667      -521.0889 
   8   2.0000     -19.144092      -520.9372 
   9   2.0000     -19.138892      -520.7957 
  10   2.0000     -19.138465      -520.7841 
  11   2.0000     -19.138450      -520.7837 
  12   2.0000     -19.135594      -520.7060 
  13   2.0000     -19.134181      -520.6675 
  14   2.0000     -19.133412      -520.6466 
  15   2.0000     -19.133400      -520.6463 
  16   2.0000     -19.133214      -520.6412 
  17   2.0000     -19.132966      -520.6345 
  18   2.0000     -19.126720      -520.4645 
  19   2.0000     -19.118482      -520.2403 
  20   2.0000     -19.118202      -520.2327 
  21   2.0000     -19.115943      -520.1713 
  22   2.0000     -19.115884      -520.1696 
  23   2.0000     -19.111833      -520.0594 
  24   2.0000     -19.103123      -519.8224 
  25   2.0000     -19.100453      -519.7497 
  26   2.0000     -10.230270      -278.3798 
  27   2.0000     -10.210352      -277.8378 
  28   2.0000     -10.168030      -276.6862 
  29   2.0000     -10.165959      -276.6298 
  30   2.0000      -1.058990       -28.8166 
  31   2.0000      -1.057148       -28.7665 
  32   2.0000      -1.046395       -28.4739 
  33   2.0000      -1.045793       -28.4575 
  34   2.0000      -1.039607       -28.2892 
  35   2.0000      -1.032397       -28.0930 
  36   2.0000      -1.030702       -28.0468 
  37   2.0000      -1.028278       -27.9809 
  38   2.0000      -1.026788       -27.9403 
  39   2.0000      -1.024962       -27.8906 
  40   2.0000      -1.023169       -27.8418 
  41   2.0000      -1.022840       -27.8329 
  42   2.0000      -1.018834       -27.7239 
  43   2.0000      -1.017049       -27.6753 
  44   2.0000      -1.016199       -27.6522 
  45   2.0000      -1.014177       -27.5972 
  46   2.0000      -1.011507       -27.5245 
  47   2.0000      -1.010233       -27.4898 
  48   2.0000      -1.009254       -27.4632 
  49   2.0000      -1.008125       -27.4325 
  50   2.0000      -1.001856       -27.2619 
  51   2.0000      -1.000959       -27.2375 
  52   2.0000      -0.992673       -27.0120 
  53   2.0000      -0.991815       -26.9887 
  54   2.0000      -0.990872       -26.9630 
  55   2.0000      -0.980636       -26.6845 
  56   2.0000      -0.791347       -21.5336 
  57   2.0000      -0.713282       -19.4094 
  58   2.0000      -0.624196       -16.9852 
  59   2.0000      -0.581884       -15.8339 
  60   2.0000      -0.571947       -15.5635 
  61   2.0000      -0.565995       -15.4015 
  62   2.0000      -0.562064       -15.2945 
  63   2.0000      -0.560478       -15.2514 
  64   2.0000      -0.556040       -15.1306 
  65   2.0000      -0.554169       -15.0797 
  66   2.0000      -0.552846       -15.0437 
  67   2.0000      -0.549602       -14.9554 
  68   2.0000      -0.547947       -14.9104 
  69   2.0000      -0.544660       -14.8210 
  70   2.0000      -0.542429       -14.7602 
  71   2.0000      -0.542183       -14.7535 
  72   2.0000      -0.539418       -14.6783 
  73   2.0000      -0.538938       -14.6652 
  74   2.0000      -0.533061       -14.5053 
  75   2.0000      -0.532783       -14.4978 
  76   2.0000      -0.528849       -14.3907 
  77   2.0000      -0.527042       -14.3416 
  78   2.0000      -0.522140       -14.2081 
  79   2.0000      -0.517076       -14.0704 
  80   2.0000      -0.514281       -13.9943 
  81   2.0000      -0.511596       -13.9212 
  82   2.0000      -0.508517       -13.8374 
  83   2.0000      -0.505456       -13.7542 
  84   2.0000      -0.501982       -13.6596 
  85   2.0000      -0.493368       -13.4252 
  86   2.0000      -0.468838       -12.7577 
  87   2.0000      -0.457006       -12.4358 
  88   2.0000      -0.448150       -12.1948 
  89   2.0000      -0.447567       -12.1789 
  90   2.0000      -0.444369       -12.0919 
  91   2.0000      -0.439011       -11.9461 
  92   2.0000      -0.435863       -11.8604 
  93   2.0000      -0.431914       -11.7530 
  94   2.0000      -0.423849       -11.5335 
  95   2.0000      -0.421534       -11.4705 
  96   2.0000      -0.420832       -11.4514 
  97   2.0000      -0.420379       -11.4391 
  98   2.0000      -0.417398       -11.3580 
  99   2.0000      -0.414268       -11.2728 
 100   2.0000      -0.411369       -11.1939 
 101   2.0000      -0.409403       -11.1404 
 102   2.0000      -0.408934       -11.1277 
 103   2.0000      -0.404441       -11.0054 
 104   2.0000      -0.404106       -10.9963 
 105   2.0000      -0.402150       -10.9430 
 106   2.0000      -0.400096       -10.8872 
 107   2.0000      -0.393643       -10.7116 
 108   2.0000      -0.389287       -10.5930 
 109   2.0000      -0.384797       -10.4709 
 110   2.0000      -0.382054       -10.3962 
 111   2.0000      -0.376874       -10.2553 
 112   2.0000      -0.372035       -10.1236 
 113   2.0000      -0.370658       -10.0861 
 114   2.0000      -0.365645        -9.9497 
 115   2.0000      -0.362002        -9.8506 
 116   2.0000      -0.360153        -9.8003 
 117   2.0000      -0.352349        -9.5879 
 118   2.0000      -0.351154        -9.5554 
 119   2.0000      -0.349701        -9.5158 
 120   2.0000      -0.347394        -9.4531 
 121   2.0000      -0.345029        -9.3887 
 122   2.0000      -0.344726        -9.3805 
 123   2.0000      -0.341278        -9.2867 
 124   2.0000      -0.340880        -9.2758 
 125   2.0000      -0.339706        -9.2439 
 126   2.0000      -0.335918        -9.1408 
 127   2.0000      -0.334252        -9.0955 
 128   2.0000      -0.332456        -9.0466 
 129   2.0000      -0.332065        -9.0360 
 130   2.0000      -0.329305        -8.9609 
 131   2.0000      -0.327649        -8.9158 
 132   2.0000      -0.327054        -8.8996 
 133   2.0000      -0.321380        -8.7452 
 134   2.0000      -0.319458        -8.6929 
 135   2.0000      -0.317234        -8.6324 
 136   2.0000      -0.314158        -8.5487 
 137   2.0000      -0.312193        -8.4952 
 138   2.0000      -0.306923        -8.3518 
 139   2.0000      -0.300966        -8.1897 
 140   2.0000      -0.297980        -8.1085 
 141   2.0000      -0.294870        -8.0238 
 142   2.0000      -0.294651        -8.0179 
 143   2.0000      -0.290774        -7.9124 
 144   2.0000      -0.270942        -7.3727 
 145   0.0000      -0.031918        -0.8685 
 146   0.0000      -0.019577        -0.5327 
 147   0.0000      -0.014888        -0.4051 
 148   0.0000      -0.006557        -0.1784 
 149   0.0000       0.000408         0.0111 
 150   0.0000       0.008651         0.2354 
 151   0.0000       0.015792         0.4297 
 152   0.0000       0.020682         0.5628 
 153   0.0000       0.025919         0.7053 
 154   0.0000       0.028350         0.7714 
 155   0.0000       0.032070         0.8727 
 156   0.0000       0.035371         0.9625 
 157   0.0000       0.040300         1.0966 
 158   0.0000       0.042160         1.1472 
 159   0.0000       0.049635         1.3506 
 160   0.0000       0.055004         1.4967 
 161   0.0000       0.056510         1.5377 
 162   0.0000       0.059071         1.6074 
 163   0.0000       0.062730         1.7070 
 164   0.0000       0.063950         1.7402 
 165   0.0000       0.066682         1.8145 
 166   0.0000       0.071525         1.9463 
 167   0.0000       0.072795         1.9809 
 168   0.0000       0.075082         2.0431 
 169   0.0000       0.076953         2.0940 
 170   0.0000       0.082165         2.2358 
 171   0.0000       0.083284         2.2663 
 172   0.0000       0.085332         2.3220 
 173   0.0000       0.086953         2.3661 
 174   0.0000       0.088974         2.4211 
 175   0.0000       0.092734         2.5234 
 176   0.0000       0.094050         2.5592 
 177   0.0000       0.096619         2.6291 
 178   0.0000       0.101027         2.7491 
 179   0.0000       0.102022         2.7762 
 180   0.0000       0.103384         2.8132 
 181   0.0000       0.107482         2.9247 
 182   0.0000       0.108273         2.9463 
 183   0.0000       0.108489         2.9521 
 184   0.0000       0.110730         3.0131 
 185   0.0000       0.113925         3.1001 
 186   0.0000       0.117337         3.1929 
 187   0.0000       0.120182         3.2703 
 188   0.0000       0.120865         3.2889 
 189   0.0000       0.121758         3.3132 
 190   0.0000       0.122865         3.3433 
 191   0.0000       0.126890         3.4528 
 192   0.0000       0.128107         3.4860 
 193   0.0000       0.129877         3.5341 
 194   0.0000       0.131824         3.5871 
 195   0.0000       0.134354         3.6560 
 196   0.0000       0.135109         3.6765 
 197   0.0000       0.136752         3.7212 
 198   0.0000       0.138249         3.7620 
 199   0.0000       0.139040         3.7835 
 200   0.0000       0.141852         3.8600 
 201   0.0000       0.143414         3.9025 
 202   0.0000       0.144000         3.9184 
 203   0.0000       0.145122         3.9490 
 204   0.0000       0.146052         3.9743 
 205   0.0000       0.148507         4.0411 
 206   0.0000       0.150488         4.0950 
 207   0.0000       0.153475         4.1763 
 208   0.0000       0.154924         4.2157 
 209   0.0000       0.156999         4.2721 
 210   0.0000       0.158642         4.3169 
 211   0.0000       0.159024         4.3273 
 212   0.0000       0.161414         4.3923 
 213   0.0000       0.162849         4.4314 
 214   0.0000       0.164260         4.4697 
 215   0.0000       0.164716         4.4822 
 216   0.0000       0.166251         4.5239 
 217   0.0000       0.168506         4.5853 
 218   0.0000       0.169183         4.6037 
 219   0.0000       0.172630         4.6975 
 220   0.0000       0.173573         4.7232 
 221   0.0000       0.174303         4.7430 
 222   0.0000       0.175200         4.7674 
 223   0.0000       0.176157         4.7935 
 224   0.0000       0.177675         4.8348 
 225   0.0000       0.179623         4.8878 
 226   0.0000       0.180553         4.9131 
 227   0.0000       0.183798         5.0014 
 228   0.0000       0.184906         5.0316 
 229   0.0000       0.185996         5.0612 
 230   0.0000       0.188435         5.1276 
 231   0.0000       0.189759         5.1636 
 232   0.0000       0.190110         5.1732 
 233   0.0000       0.193217         5.2577 
 234   0.0000       0.193765         5.2726 
 235   0.0000       0.196287         5.3412 
 236   0.0000       0.199628         5.4322 
 237   0.0000       0.200613         5.4589 
 238   0.0000       0.201273         5.4769 
 239   0.0000       0.203893         5.5482 
 240   0.0000       0.204753         5.5716 
 241   0.0000       0.206225         5.6117 
 242   0.0000       0.208515         5.6740 
 243   0.0000       0.209239         5.6937 
 244   0.0000       0.211586         5.7575 
 245   0.0000       0.212069         5.7707 
 246   0.0000       0.213091         5.7985 
 247   0.0000       0.215229         5.8567 
 248   0.0000       0.216308         5.8860 
 249   0.0000       0.220104         5.9893 
 250   0.0000       0.221410         6.0249 
 251   0.0000       0.221889         6.0379 
 252   0.0000       0.224160         6.0997 
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 712   0.0000       1.330362        36.2010 
 713   0.0000       1.331990        36.2453 
 714   0.0000       1.339389        36.4466 
 715   0.0000       1.342804        36.5396 
 716   0.0000       1.349222        36.7142 
 717   0.0000       1.351579        36.7783 
 718   0.0000       1.351979        36.7892 
 719   0.0000       1.356603        36.9150 
 720   0.0000       1.358309        36.9615 
 721   0.0000       1.361515        37.0487 
 722   0.0000       1.364702        37.1354 
 723   0.0000       1.367160        37.2023 
 724   0.0000       1.369336        37.2615 
 725   0.0000       1.370289        37.2874 
 726   0.0000       1.376205        37.4484 
 727   0.0000       1.376942        37.4685 
 728   0.0000       1.383321        37.6421 
 729   0.0000       1.385398        37.6986 
 730   0.0000       1.389454        37.8090 
 731   0.0000       1.390053        37.8253 
 732   0.0000       1.396716        38.0066 
 733   0.0000       1.398558        38.0567 
 734   0.0000       1.402750        38.1708 
 735   0.0000       1.407706        38.3056 
 736   0.0000       1.408736        38.3336 
 737   0.0000       1.412957        38.4485 
 738   0.0000       1.414499        38.4905 
 739   0.0000       1.417682        38.5771 
 740   0.0000       1.420354        38.6498 
 741   0.0000       1.421474        38.6803 
 742   0.0000       1.426192        38.8087 
 743   0.0000       1.429249        38.8918 
 744   0.0000       1.434309        39.0295 
 745   0.0000       1.435206        39.0539 
 746   0.0000       1.438014        39.1304 
 747   0.0000       1.441844        39.2346 
 748   0.0000       1.442190        39.2440 
 749   0.0000       1.446046        39.3489 
 750   0.0000       1.451472        39.4966 
 751   0.0000       1.453657        39.5560 
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 754   0.0000       1.464498        39.8510 
 755   0.0000       1.465395        39.8754 
 756   0.0000       1.470161        40.0051 
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 758   0.0000       1.477803        40.2131 
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 760   0.0000       1.481273        40.3075 
 761   0.0000       1.486579        40.4519 
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 763   0.0000       1.490587        40.5609 
 764   0.0000       1.495070        40.6829 
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 768   0.0000       1.502053        40.8729 
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 774   0.0000       1.518254        41.3138 
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 777   0.0000       1.526583        41.5404 
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 780   0.0000       1.536034        41.7976 
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 786   0.0000       1.551546        42.2197 
 787   0.0000       1.554181        42.2914 
 788   0.0000       1.555981        42.3404 
 789   0.0000       1.557055        42.3696 
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 799   0.0000       1.593513        43.3617 
 800   0.0000       1.596280        43.4370 
 801   0.0000       1.597741        43.4768 
 802   0.0000       1.606085        43.7038 
 803   0.0000       1.609362        43.7930 
 804   0.0000       1.614413        43.9304 
 805   0.0000       1.618866        44.0516 
 806   0.0000       1.623705        44.1833 
 807   0.0000       1.624928        44.2165 
 808   0.0000       1.631997        44.4089 
 809   0.0000       1.635987        44.5175 
 810   0.0000       1.639086        44.6018 
 811   0.0000       1.639830        44.6220 
 812   0.0000       1.648297        44.8524 
 813   0.0000       1.650206        44.9044 
 814   0.0000       1.655040        45.0359 
 815   0.0000       1.661965        45.2244 
 816   0.0000       1.666802        45.3560 
 817   0.0000       1.672571        45.5130 
 818   0.0000       1.676789        45.6278 
 819   0.0000       1.678458        45.6732 
 820   0.0000       1.686072        45.8803 
 821   0.0000       1.689178        45.9649 
 822   0.0000       1.692215        46.0475 
 823   0.0000       1.699385        46.2426 
 824   0.0000       1.700940        46.2849 
 825   0.0000       1.703840        46.3639 
 826   0.0000       1.707599        46.4661 
 827   0.0000       1.708708        46.4963 
 828   0.0000       1.710905        46.5561 
 829   0.0000       1.721854        46.8540 
 830   0.0000       1.723830        46.9078 
 831   0.0000       1.729445        47.0606 
 832   0.0000       1.733231        47.1636 
 833   0.0000       1.735278        47.2193 
 834   0.0000       1.738958        47.3194 
 835   0.0000       1.746013        47.5114 
 836   0.0000       1.747072        47.5402 
 837   0.0000       1.756408        47.7943 
 838   0.0000       1.758346        47.8470 
 839   0.0000       1.765086        48.0304 
 840   0.0000       1.766208        48.0610 
 841   0.0000       1.770237        48.1706 
 842   0.0000       1.771931        48.2167 
 843   0.0000       1.775590        48.3162 
 844   0.0000       1.780534        48.4508 
 845   0.0000       1.782225        48.4968 
 846   0.0000       1.786156        48.6038 
 847   0.0000       1.787064        48.6285 
 848   0.0000       1.789714        48.7006 
 849   0.0000       1.793820        48.8123 
 850   0.0000       1.796358        48.8814 
 851   0.0000       1.798884        48.9501 
 852   0.0000       1.806220        49.1497 
 853   0.0000       1.807240        49.1775 
 854   0.0000       1.810462        49.2652 
 855   0.0000       1.815419        49.4001 
 856   0.0000       1.820942        49.5503 
 857   0.0000       1.822536        49.5937 
 858   0.0000       1.823026        49.6071 
 859   0.0000       1.825717        49.6803 
 860   0.0000       1.829132        49.7732 
 861   0.0000       1.833899        49.9029 
 862   0.0000       1.837758        50.0079 
 863   0.0000       1.842057        50.1249 
 864   0.0000       1.843526        50.1649 
 865   0.0000       1.844403        50.1888 
 866   0.0000       1.846902        50.2568 
 867   0.0000       1.851995        50.3953 
 868   0.0000       1.853467        50.4354 
 869   0.0000       1.856255        50.5113 
 870   0.0000       1.859382        50.5964 
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 872   0.0000       1.865877        50.7731 
 873   0.0000       1.867639        50.8210 
 874   0.0000       1.869816        50.8803 
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 877   0.0000       1.882170        51.2164 
 878   0.0000       1.886972        51.3471 
 879   0.0000       1.887392        51.3585 
 880   0.0000       1.888041        51.3762 
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 882   0.0000       1.896586        51.6087 
 883   0.0000       1.899396        51.6852 
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 885   0.0000       1.904056        51.8120 
 886   0.0000       1.907544        51.9069 
 887   0.0000       1.909202        51.9520 
 888   0.0000       1.910796        51.9954 
 889   0.0000       1.915788        52.1312 
 890   0.0000       1.916663        52.1550 
 891   0.0000       1.918179        52.1963 
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 900   0.0000       1.944663        52.9170 
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 904   0.0000       1.954618        53.1879 
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 908   0.0000       1.965061        53.4720 
 909   0.0000       1.965987        53.4972 
 910   0.0000       1.966211        53.5033 
 911   0.0000       1.968147        53.5560 
 912   0.0000       1.969212        53.5850 
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 914   0.0000       1.974685        53.7339 
 915   0.0000       1.975761        53.7632 
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 918   0.0000       1.982861        53.9564 
 919   0.0000       1.985250        54.0214 
 920   0.0000       1.986756        54.0624 
 921   0.0000       1.989227        54.1296 
 922   0.0000       1.994048        54.2608 
 923   0.0000       1.995022        54.2873 
 924   0.0000       1.997731        54.3610 
 925   0.0000       1.999383        54.4060 
 926   0.0000       2.000739        54.4429 
 927   0.0000       2.002813        54.4993 
 928   0.0000       2.003419        54.5158 
 929   0.0000       2.005599        54.5751 
 930   0.0000       2.009697        54.6866 
 931   0.0000       2.011662        54.7401 
 932   0.0000       2.015560        54.8462 
 933   0.0000       2.016540        54.8728 
 934   0.0000       2.020382        54.9774 
 935   0.0000       2.022152        55.0256 
 936   0.0000       2.024191        55.0810 
 937   0.0000       2.028907        55.2094 
 938   0.0000       2.030097        55.2418 
 939   0.0000       2.031127        55.2698 
 940   0.0000       2.034517        55.3620 
 941   0.0000       2.036710        55.4217 
 942   0.0000       2.037338        55.4388 
 943   0.0000       2.043065        55.5946 
 944   0.0000       2.044424        55.6316 
 945   0.0000       2.045842        55.6702 
 946   0.0000       2.047071        55.7036 
 947   0.0000       2.049669        55.7743 
 948   0.0000       2.050621        55.8002 
 949   0.0000       2.053085        55.8673 
 950   0.0000       2.054711        55.9115 
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 952   0.0000       2.060407        56.0665 
 953   0.0000       2.062741        56.1300 
 954   0.0000       2.064876        56.1881 
 955   0.0000       2.067522        56.2601 
 956   0.0000       2.070586        56.3435 
 957   0.0000       2.072000        56.3820 
 958   0.0000       2.074504        56.4501 
 959   0.0000       2.074719        56.4560 
 960   0.0000       2.079380        56.5828 
 961   0.0000       2.081325        56.6357 
 962   0.0000       2.082603        56.6705 
 963   0.0000       2.086039        56.7640 
 964   0.0000       2.087545        56.8050 
 965   0.0000       2.088718        56.8369 
 966   0.0000       2.092660        56.9442 
 967   0.0000       2.094159        56.9850 
 968   0.0000       2.096335        57.0442 
 969   0.0000       2.098920        57.1145 
 970   0.0000       2.100746        57.1642 
 971   0.0000       2.103244        57.2322 
 972   0.0000       2.105790        57.3015 
 973   0.0000       2.108036        57.3626 
 974   0.0000       2.110766        57.4369 
 975   0.0000       2.112218        57.4764 
 976   0.0000       2.112568        57.4859 
 977   0.0000       2.114462        57.5374 
 978   0.0000       2.116184        57.5843 
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 980   0.0000       2.121430        57.7270 
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 987   0.0000       2.135671        58.1146 
 988   0.0000       2.139564        58.2205 
 989   0.0000       2.140774        58.2534 
 990   0.0000       2.142313        58.2953 
 991   0.0000       2.143816        58.3362 
 992   0.0000       2.146124        58.3990 
 993   0.0000       2.148032        58.4509 
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 996   0.0000       2.153025        58.5868 
 997   0.0000       2.158439        58.7341 
 998   0.0000       2.160741        58.7968 
 999   0.0000       2.162873        58.8548 
 1000   0.0000       2.165013        58.9130 
 1001   0.0000       2.165509        58.9265 
 1002   0.0000       2.166775        58.9610 
 1003   0.0000       2.168675        59.0127 
 1004   0.0000       2.171674        59.0942 
 1005   0.0000       2.172011        59.1034 
 1006   0.0000       2.174487        59.1708 
 1007   0.0000       2.178530        59.2808 
 1008   0.0000       2.180133        59.3244 
 1009   0.0000       2.181672        59.3663 
 1010   0.0000       2.182301        59.3834 
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 1016   0.0000       2.198536        59.8252 
 1017   0.0000       2.201416        59.9036 
 1018   0.0000       2.203023        59.9473 
 1019   0.0000       2.204866        59.9975 
 1020   0.0000       2.206408        60.0394 
 1021   0.0000       2.207916        60.0805 
 1022   0.0000       2.213711        60.2381 
 1023   0.0000       2.214014        60.2464 
 1024   0.0000       2.215155        60.2774 
 1025   0.0000       2.217779        60.3488 
 1026   0.0000       2.221709        60.4558 
 1027   0.0000       2.224446        60.5303 
 1028   0.0000       2.225781        60.5666 
 1029   0.0000       2.226809        60.5946 
 1030   0.0000       2.231064        60.7103 
 1031   0.0000       2.231632        60.7258 
 1032   0.0000       2.234127        60.7937 
 1033   0.0000       2.235841        60.8403 
 1034   0.0000       2.238759        60.9197 
 1035   0.0000       2.242792        61.0295 
 1036   0.0000       2.243818        61.0574 
 1037   0.0000       2.247050        61.1453 
 1038   0.0000       2.251841        61.2757 
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 1040   0.0000       2.254660        61.3524 
 1041   0.0000       2.259519        61.4846 
 1042   0.0000       2.260266        61.5050 
 1043   0.0000       2.262903        61.5767 
 1044   0.0000       2.264171        61.6112 
 1045   0.0000       2.266357        61.6707 
 1046   0.0000       2.269166        61.7472 
 1047   0.0000       2.271508        61.8109 
 1048   0.0000       2.279016        62.0152 
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 1050   0.0000       2.284595        62.1670 
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 1054   0.0000       2.293805        62.4176 
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 1056   0.0000       2.298288        62.5396 
 1057   0.0000       2.300565        62.6016 
 1058   0.0000       2.302983        62.6674 
 1059   0.0000       2.303850        62.6909 
 1060   0.0000       2.306736        62.7695 
 1061   0.0000       2.309588        62.8471 
 1062   0.0000       2.314403        62.9781 
 1063   0.0000       2.317011        63.0491 
 1064   0.0000       2.319736        63.1232 
 1065   0.0000       2.320634        63.1477 
 1066   0.0000       2.323831        63.2346 
 1067   0.0000       2.326625        63.3107 
 1068   0.0000       2.327378        63.3312 
 1069   0.0000       2.332430        63.4686 
 1070   0.0000       2.333411        63.4954 
 1071   0.0000       2.337789        63.6145 
 1072   0.0000       2.342253        63.7359 
 1073   0.0000       2.343980        63.7829 
 1074   0.0000       2.348069        63.8942 
 1075   0.0000       2.349894        63.9439 
 1076   0.0000       2.351396        63.9847 
 1077   0.0000       2.354282        64.0633 
 1078   0.0000       2.357868        64.1608 
 1079   0.0000       2.359921        64.2167 
 1080   0.0000       2.362808        64.2953 
 1081   0.0000       2.365842        64.3778 
 1082   0.0000       2.369025        64.4644 
 1083   0.0000       2.370903        64.5156 
 1084   0.0000       2.373784        64.5939 
 1085   0.0000       2.377277        64.6890 
 1086   0.0000       2.379636        64.7532 
 1087   0.0000       2.382495        64.8310 
 1088   0.0000       2.383558        64.8599 
 1089   0.0000       2.390813        65.0573 
 1090   0.0000       2.394412        65.1553 
 1091   0.0000       2.396058        65.2001 
 1092   0.0000       2.398770        65.2739 
 1093   0.0000       2.401772        65.3555 
 1094   0.0000       2.404355        65.4258 
 1095   0.0000       2.408179        65.5299 
 1096   0.0000       2.411269        65.6140 
 1097   0.0000       2.414158        65.6926 
 1098   0.0000       2.416057        65.7443 
 1099   0.0000       2.419629        65.8415 
 1100   0.0000       2.422527        65.9203 
 1101   0.0000       2.432655        66.1959 
 1102   0.0000       2.433477        66.2183 
 1103   0.0000       2.436670        66.3052 
 1104   0.0000       2.440384        66.4062 
 1105   0.0000       2.443999        66.5046 
 1106   0.0000       2.446674        66.5774 
 1107   0.0000       2.448952        66.6394 
 1108   0.0000       2.449957        66.6667 
 1109   0.0000       2.455260        66.8110 
 1110   0.0000       2.456811        66.8532 
 1111   0.0000       2.457991        66.8853 
 1112   0.0000       2.466280        67.1109 
 1113   0.0000       2.469517        67.1990 
 1114   0.0000       2.470948        67.2379 
 1115   0.0000       2.471839        67.2621 
 1116   0.0000       2.475439        67.3601 
 1117   0.0000       2.479358        67.4668 
 1118   0.0000       2.485534        67.6348 
 1119   0.0000       2.488110        67.7049 
 1120   0.0000       2.492795        67.8324 
 1121   0.0000       2.494736        67.8852 
 1122   0.0000       2.497987        67.9737 
 1123   0.0000       2.506549        68.2067 
 1124   0.0000       2.510022        68.3012 
 1125   0.0000       2.514258        68.4164 
 1126   0.0000       2.520753        68.5932 
 1127   0.0000       2.525062        68.7104 
 1128   0.0000       2.527668        68.7813 
 1129   0.0000       2.531872        68.8957 
 1130   0.0000       2.532962        68.9254 
 1131   0.0000       2.537223        69.0413 
 1132   0.0000       2.540001        69.1169 
 1133   0.0000       2.546372        69.2903 
 1134   0.0000       2.549451        69.3741 
 1135   0.0000       2.552857        69.4668 
 1136   0.0000       2.559957        69.6600 
 1137   0.0000       2.564310        69.7784 
 1138   0.0000       2.567913        69.8765 
 1139   0.0000       2.573110        70.0179 
 1140   0.0000       2.574094        70.0447 
 1141   0.0000       2.581031        70.2334 
 1142   0.0000       2.585645        70.3590 
 1143   0.0000       2.592069        70.5338 
 1144   0.0000       2.594639        70.6037 
 1145   0.0000       2.596277        70.6483 
 1146   0.0000       2.604305        70.8667 
 1147   0.0000       2.608074        70.9693 
 1148   0.0000       2.610524        71.0360 
 1149   0.0000       2.615231        71.1640 
 1150   0.0000       2.621297        71.3291 
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 1544   0.0000       4.340808       118.1194 
 1545   0.0000       4.347988       118.3148 
 1546   0.0000       4.348631       118.3323 
 1547   0.0000       4.355223       118.5117 
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 1554   0.0000       4.386747       119.3695 
 1555   0.0000       4.389378       119.4410 
 1556   0.0000       4.393352       119.5492 
 1557   0.0000       4.401184       119.7623 
 1558   0.0000       4.402911       119.8093 
 1559   0.0000       4.412628       120.0737 
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 1561   0.0000       4.425679       120.4289 
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 1563   0.0000       4.433493       120.6415 
 1564   0.0000       4.438719       120.7837 
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 1566   0.0000       4.447068       121.0109 
 1567   0.0000       4.455118       121.2299 
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 1573   0.0000       4.483819       122.0109 
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 1575   0.0000       4.498331       122.4058 
 1576   0.0000       4.502605       122.5221 
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 1586   0.0000       4.563091       124.1680 
 1587   0.0000       4.569042       124.3299 
 1588   0.0000       4.583789       124.7313 
 1589   0.0000       4.591834       124.9501 
 1590   0.0000       4.600061       125.1740 
 1591   0.0000       4.604278       125.2888 
 1592   0.0000       4.617256       125.6419 
 1593   0.0000       4.618967       125.6885 
 1594   0.0000       4.621928       125.7691 
 1595   0.0000       4.622557       125.7862 
 1596   0.0000       4.629782       125.9828 
 1597   0.0000       4.642846       126.3383 
 1598   0.0000       4.650980       126.5596 
 1599   0.0000       4.653983       126.6413 
 1600   0.0000       4.662581       126.8753 
 1601   0.0000       4.666937       126.9938 
 1602   0.0000       4.674342       127.1953 
 1603   0.0000       4.675628       127.2303 
 1604   0.0000       4.678489       127.3082 
 1605   0.0000       4.686506       127.5263 
 1606   0.0000       4.690629       127.6385 
 1607   0.0000       4.695784       127.7788 
 1608   0.0000       4.698213       127.8449 
 1609   0.0000       4.706907       128.0815 
 1610   0.0000       4.712293       128.2280 
 1611   0.0000       4.717362       128.3660 
 1612   0.0000       4.721500       128.4785 
 1613   0.0000       4.723264       128.5265 
 1614   0.0000       4.725078       128.5759 
 1615   0.0000       4.727786       128.6496 
 1616   0.0000       4.730301       128.7180 
 1617   0.0000       4.731253       128.7439 
 1618   0.0000       4.736316       128.8817 
 1619   0.0000       4.738332       128.9366 
 1620   0.0000       4.746544       129.1600 
 1621   0.0000       4.750660       129.2720 
 1622   0.0000       4.755752       129.4106 
 1623   0.0000       4.758134       129.4754 
 1624   0.0000       4.760618       129.5430 
 1625   0.0000       4.764039       129.6361 
 1626   0.0000       4.769169       129.7757 
 1627   0.0000       4.773447       129.8921 
 1628   0.0000       4.776426       129.9732 
 1629   0.0000       4.778183       130.0210 
 1630   0.0000       4.778818       130.0382 
 1631   0.0000       4.781824       130.1200 
 1632   0.0000       4.786540       130.2484 
 1633   0.0000       4.789870       130.3390 
 1634   0.0000       4.792169       130.4016 
 1635   0.0000       4.799577       130.6031 
 1636   0.0000       4.802378       130.6793 
 1637   0.0000       4.809215       130.8654 
 1638   0.0000       4.811147       130.9180 
 1639   0.0000       4.813504       130.9821 
 1640   0.0000       4.817033       131.0781 
 1641   0.0000       4.817393       131.0879 
 1642   0.0000       4.821128       131.1896 
 1643   0.0000       4.823213       131.2463 
 1644   0.0000       4.826728       131.3419 
 1645   0.0000       4.828976       131.4031 
 1646   0.0000       4.833591       131.5287 
 1647   0.0000       4.836239       131.6007 
 1648   0.0000       4.838028       131.6494 
 1649   0.0000       4.840685       131.7217 
 1650   0.0000       4.842141       131.7614 
 1651   0.0000       4.847593       131.9097 
 1652   0.0000       4.853361       132.0667 
 1653   0.0000       4.855348       132.1207 
 1654   0.0000       4.858329       132.2018 
 1655   0.0000       4.859541       132.2348 
 1656   0.0000       4.862553       132.3168 
 1657   0.0000       4.865861       132.4068 
 1658   0.0000       4.868233       132.4714 
 1659   0.0000       4.872763       132.5946 
 1660   0.0000       4.874561       132.6435 
 1661   0.0000       4.876211       132.6884 
 1662   0.0000       4.880736       132.8116 
 1663   0.0000       4.883030       132.8740 
 1664   0.0000       4.883959       132.8993 
 1665   0.0000       4.887565       132.9974 
 1666   0.0000       4.888464       133.0219 
 1667   0.0000       4.894144       133.1764 
 1668   0.0000       4.899456       133.3210 
 1669   0.0000       4.902960       133.4163 
 1670   0.0000       4.905004       133.4720 
 1671   0.0000       4.909674       133.5990 
 1672   0.0000       4.911819       133.6574 
 1673   0.0000       4.916587       133.7871 
 1674   0.0000       4.921502       133.9209 
 1675   0.0000       4.924829       134.0114 
 1676   0.0000       4.927946       134.0962 
 1677   0.0000       4.931902       134.2039 
 1678   0.0000       4.937532       134.3571 
 1679   0.0000       4.942142       134.4825 
 1680   0.0000       4.944639       134.5505 
 1681   0.0000       4.952688       134.7695 
 1682   0.0000       4.957696       134.9058 
 1683   0.0000       4.960980       134.9951 
 1684   0.0000       4.965703       135.1237 
 1685   0.0000       4.969160       135.2177 
 1686   0.0000       4.974841       135.3723 
 1687   0.0000       4.977625       135.4481 
 1688   0.0000       4.980918       135.5377 
 1689   0.0000       4.981860       135.5633 
 1690   0.0000       4.983200       135.5998 
 1691   0.0000       4.989403       135.7686 
 1692   0.0000       4.994845       135.9167 
 1693   0.0000       4.996251       135.9549 
 1694   0.0000       4.998512       136.0164 
 1695   0.0000       5.003315       136.1471 
 1696   0.0000       5.011582       136.3721 
 1697   0.0000       5.014204       136.4434 
 1698   0.0000       5.017067       136.5213 
 1699   0.0000       5.020914       136.6260 
 1700   0.0000       5.023830       136.7054 
 1701   0.0000       5.030734       136.8932 
 1702   0.0000       5.032118       136.9309 
 1703   0.0000       5.040555       137.1605 
 1704   0.0000       5.046638       137.3260 
 1705   0.0000       5.047893       137.3601 
 1706   0.0000       5.055013       137.5539 
 1707   0.0000       5.058266       137.6424 
 1708   0.0000       5.061133       137.7204 
 1709   0.0000       5.062810       137.7661 
 1710   0.0000       5.068983       137.9341 
 1711   0.0000       5.078816       138.2016 
 1712   0.0000       5.084997       138.3698 
 1713   0.0000       5.087370       138.4344 
 1714   0.0000       5.099116       138.7540 
 1715   0.0000       5.105153       138.9183 
 1716   0.0000       5.108023       138.9964 
 1717   0.0000       5.112385       139.1151 
 1718   0.0000       5.114823       139.1814 
 1719   0.0000       5.115859       139.2096 
 1720   0.0000       5.119952       139.3210 
 1721   0.0000       5.125959       139.4844 
 1722   0.0000       5.129121       139.5705 
 1723   0.0000       5.129940       139.5928 
 1724   0.0000       5.135708       139.7497 
 1725   0.0000       5.150463       140.1512 
 1726   0.0000       5.151619       140.1827 
 1727   0.0000       5.159932       140.4089 
 1728   0.0000       5.162391       140.4758 
 1729   0.0000       5.169228       140.6618 
 1730   0.0000       5.179547       140.9426 
 1731   0.0000       5.187760       141.1661 
 1732   0.0000       5.191332       141.2633 
 1733   0.0000       5.199126       141.4754 
 1734   0.0000       5.200083       141.5015 
 1735   0.0000       5.213188       141.8581 
 1736   0.0000       5.213349       141.8624 
 1737   0.0000       5.220888       142.0676 
 1738   0.0000       5.225519       142.1936 
 1739   0.0000       5.229049       142.2897 
 1740   0.0000       5.234578       142.4401 
 1741   0.0000       5.239735       142.5804 
 1742   0.0000       5.241888       142.6390 
 1743   0.0000       5.249920       142.8576 
 1744   0.0000       5.255945       143.0215 
 1745   0.0000       5.264231       143.2470 
 1746   0.0000       5.273065       143.4874 
 1747   0.0000       5.274485       143.5260 
 1748   0.0000       5.279993       143.6759 
 1749   0.0000       5.286970       143.8658 
 1750   0.0000       5.293841       144.0527 
 1751   0.0000       5.305641       144.3738 
 1752   0.0000       5.309527       144.4796 
 1753   0.0000       5.316175       144.6605 
 1754   0.0000       5.325450       144.9129 
 1755   0.0000       5.331679       145.0824 
 1756   0.0000       5.336160       145.2043 
 1757   0.0000       5.341020       145.3365 
 1758   0.0000       5.346809       145.4941 
 1759   0.0000       5.352410       145.6465 
 1760   0.0000       5.358098       145.8013 
 1761   0.0000       5.366173       146.0210 
 1762   0.0000       5.370832       146.1478 
 1763   0.0000       5.377386       146.3261 
 1764   0.0000       5.389217       146.6481 
 1765   0.0000       5.398162       146.8915 
 1766   0.0000       5.411824       147.2632 
 1767   0.0000       5.413955       147.3212 
 1768   0.0000       5.420938       147.5112 
 1769   0.0000       5.426844       147.6719 
 1770   0.0000       5.451654       148.3470 
 1771   0.0000       5.462844       148.6515 
 1772   0.0000       5.468633       148.8091 
 1773   0.0000       5.474122       148.9584 
 1774   0.0000       5.494318       149.5080 
 1775   0.0000       5.508183       149.8853 
 1776   0.0000       5.519656       150.1975 
 1777   0.0000       5.536900       150.6667 
 1778   0.0000       5.543639       150.8501 
 1779   0.0000       5.570477       151.5804 
 1780   0.0000       5.583059       151.9228 
 1781   0.0000       5.598839       152.3522 
 1782   0.0000       5.603934       152.4908 
 1783   0.0000       5.608797       152.6231 
 1784   0.0000       5.619782       152.9220 
 1785   0.0000       5.634154       153.3131 
 1786   0.0000       5.641202       153.5049 
 1787   0.0000       5.654776       153.8743 
 1788   0.0000       5.679942       154.5591 
 1789   0.0000       5.681424       154.5994 
 1790   0.0000       5.707126       155.2988 
 1791   0.0000       5.716475       155.5532 
 1792   0.0000       5.720781       155.6704 
 1793   0.0000       5.726510       155.8263 
 1794   0.0000       5.733140       156.0067 
 1795   0.0000       5.733646       156.0204 
 1796   0.0000       5.744526       156.3165 
 1797   0.0000       5.761436       156.7766 
 1798   0.0000       5.768244       156.9619 
 1799   0.0000       5.779999       157.2818 
 1800   0.0000       5.797033       157.7453 
 1801   0.0000       5.801180       157.8581 
 1802   0.0000       5.808707       158.0630 
 1803   0.0000       5.811222       158.1314 
 1804   0.0000       5.821610       158.4141 
 1805   0.0000       5.837817       158.8551 
 1806   0.0000       5.846152       159.0819 
 1807   0.0000       5.855973       159.3491 
 1808   0.0000       5.879786       159.9971 
 1809   0.0000       5.901226       160.5805 
 1810   0.0000       5.914120       160.9314 
 1811   0.0000       5.923164       161.1775 
 1812   0.0000       5.929132       161.3399 
 1813   0.0000       5.936476       161.5397 
 1814   0.0000       5.951956       161.9610 
 1815   0.0000       5.963841       162.2844 
 1816   0.0000       5.967556       162.3855 
 1817   0.0000       5.981042       162.7524 
 1818   0.0000       5.985247       162.8668 
 1819   0.0000       5.997417       163.1980 
 1820   0.0000       5.999351       163.2506 
 1821   0.0000       6.014319       163.6579 
 1822   0.0000       6.015953       163.7024 
 1823   0.0000       6.019008       163.7855 
 1824   0.0000       6.025388       163.9592 
 1825   0.0000       6.031149       164.1159 
 1826   0.0000       6.035034       164.2216 
 1827   0.0000       6.038067       164.3042 
 1828   0.0000       6.041451       164.3962 
 1829   0.0000       6.045463       164.5054 
 1830   0.0000       6.052875       164.7071 
 1831   0.0000       6.056721       164.8118 
 1832   0.0000       6.065445       165.0492 
 1833   0.0000       6.069218       165.1518 
 1834   0.0000       6.073604       165.2712 
 1835   0.0000       6.079514       165.4320 
 1836   0.0000       6.085981       165.6080 
 1837   0.0000       6.087897       165.6601 
 1838   0.0000       6.089605       165.7066 
 1839   0.0000       6.091729       165.7644 
 1840   0.0000       6.093517       165.8130 
 1841   0.0000       6.097589       165.9238 
 1842   0.0000       6.100179       165.9943 
 1843   0.0000       6.106593       166.1688 
 1844   0.0000       6.109688       166.2531 
 1845   0.0000       6.113228       166.3494 
 1846   0.0000       6.121538       166.5755 
 1847   0.0000       6.127922       166.7492 
 1848   0.0000       6.132024       166.8609 
 1849   0.0000       6.137692       167.0151 
 1850   0.0000       6.141288       167.1129 
 1851   0.0000       6.144772       167.2077 
 1852   0.0000       6.149209       167.3285 
 1853   0.0000       6.161447       167.6615 
 1854   0.0000       6.162156       167.6808 
 1855   0.0000       6.170595       167.9104 
 1856   0.0000       6.176230       168.0638 
 1857   0.0000       6.185980       168.3291 
 1858   0.0000       6.190254       168.4454 
 1859   0.0000       6.191174       168.4704 
 1860   0.0000       6.210020       168.9832 
 1861   0.0000       6.213214       169.0701 
 1862   0.0000       6.225132       169.3945 
 1863   0.0000       6.246034       169.9632 
 1864   0.0000       6.252731       170.1455 
 1865   0.0000       6.257983       170.2884 
 1866   0.0000       6.264394       170.4628 
 1867   0.0000       6.269478       170.6012 
 1868   0.0000       6.276997       170.8058 
 1869   0.0000       6.283574       170.9847 
 1870   0.0000       6.291415       171.1981 
 1871   0.0000       6.301937       171.4844 
 1872   0.0000       6.318518       171.9356 
 1873   0.0000       6.320538       171.9906 
 1874   0.0000       6.325138       172.1157 
 1875   0.0000       6.328270       172.2010 
 1876   0.0000       6.334141       172.3607 
 1877   0.0000       6.336154       172.4155 
 1878   0.0000       6.343686       172.6205 
 1879   0.0000       6.346297       172.6915 
 1880   0.0000       6.353474       172.8868 
 1881   0.0000       6.356370       172.9656 
 1882   0.0000       6.360676       173.0828 
 1883   0.0000       6.365780       173.2217 
 1884   0.0000       6.377004       173.5271 
 1885   0.0000       6.385004       173.7448 
 1886   0.0000       6.397886       174.0953 
 1887   0.0000       6.409025       174.3984 
 1888   0.0000       6.412008       174.4796 
 1889   0.0000       6.416551       174.6032 
 1890   0.0000       6.422117       174.7547 
 1891   0.0000       6.437897       175.1841 
 1892   0.0000       6.444219       175.3561 
 1893   0.0000       6.462873       175.8637 
 1894   0.0000       6.472285       176.1198 
 1895   0.0000       6.481486       176.3702 
 1896   0.0000       6.486347       176.5025 
 1897   0.0000       6.490094       176.6044 
 1898   0.0000       6.492435       176.6681 
 1899   0.0000       6.497427       176.8040 
 1900   0.0000       6.510217       177.1520 
 1901   0.0000       6.528732       177.6558 
 1902   0.0000       6.537320       177.8895 
 1903   0.0000       6.542097       178.0195 
 1904   0.0000       6.548292       178.1881 
 1905   0.0000       6.552276       178.2965 
 1906   0.0000       6.555816       178.3928 
 1907   0.0000       6.563887       178.6124 
 1908   0.0000       6.564632       178.6327 
 1909   0.0000       6.576863       178.9655 
 1910   0.0000       6.579011       179.0240 
 1911   0.0000       6.583646       179.1501 
 1912   0.0000       6.586073       179.2162 
 1913   0.0000       6.593511       179.4186 
 1914   0.0000       6.594729       179.4517 
 1915   0.0000       6.600810       179.6172 
 1916   0.0000       6.601299       179.6305 
 1917   0.0000       6.602818       179.6718 
 1918   0.0000       6.604760       179.7247 
 1919   0.0000       6.605776       179.7523 
 1920   0.0000       6.607924       179.8108 
 1921   0.0000       6.609799       179.8618 
 1922   0.0000       6.610875       179.8910 
 1923   0.0000       6.613162       179.9533 
 1924   0.0000       6.616403       180.0415 
 1925   0.0000       6.618112       180.0880 
 1926   0.0000       6.618434       180.0967 
 1927   0.0000       6.621666       180.1847 
 1928   0.0000       6.622199       180.1992 
 1929   0.0000       6.623543       180.2358 
 1930   0.0000       6.627928       180.3551 
 1931   0.0000       6.631689       180.4574 
 1932   0.0000       6.636126       180.5782 
 1933   0.0000       6.639294       180.6644 
 1934   0.0000       6.642167       180.7426 
 1935   0.0000       6.642530       180.7524 
 1936   0.0000       6.644957       180.8185 
 1937   0.0000       6.647967       180.9004 
 1938   0.0000       6.650457       180.9681 
 1939   0.0000       6.651709       181.0022 
 1940   0.0000       6.654421       181.0760 
 1941   0.0000       6.655770       181.1127 
 1942   0.0000       6.658096       181.1760 
 1943   0.0000       6.659235       181.2070 
 1944   0.0000       6.661531       181.2695 
 1945   0.0000       6.665452       181.3762 
 1946   0.0000       6.667779       181.4395 
 1947   0.0000       6.671330       181.5361 
 1948   0.0000       6.673172       181.5862 
 1949   0.0000       6.676311       181.6717 
 1950   0.0000       6.677756       181.7110 
 1951   0.0000       6.679832       181.7675 
 1952   0.0000       6.681548       181.8142 
 1953   0.0000       6.681773       181.8203 
 1954   0.0000       6.687965       181.9888 
 1955   0.0000       6.688814       182.0119 
 1956   0.0000       6.691078       182.0735 
 1957   0.0000       6.691865       182.0949 
 1958   0.0000       6.692601       182.1149 
 1959   0.0000       6.697721       182.2543 
 1960   0.0000       6.698721       182.2815 
 1961   0.0000       6.700598       182.3326 
 1962   0.0000       6.703838       182.4207 
 1963   0.0000       6.706658       182.4975 
 1964   0.0000       6.708193       182.5392 
 1965   0.0000       6.714418       182.7086 
 1966   0.0000       6.717842       182.8018 
 1967   0.0000       6.720987       182.8874 
 1968   0.0000       6.725769       183.0175 
 1969   0.0000       6.728904       183.1028 
 1970   0.0000       6.730491       183.1460 
 1971   0.0000       6.732712       183.2064 
 1972   0.0000       6.733697       183.2332 
 1973   0.0000       6.737698       183.3421 
 1974   0.0000       6.740546       183.4196 
 1975   0.0000       6.743144       183.4903 
 1976   0.0000       6.743609       183.5029 
 1977   0.0000       6.744593       183.5297 
 1978   0.0000       6.749376       183.6598 
 1979   0.0000       6.750909       183.7016 
 1980   0.0000       6.757749       183.8877 
 1981   0.0000       6.760068       183.9508 
 1982   0.0000       6.765070       184.0869 
 1983   0.0000       6.770846       184.2441 
 1984   0.0000       6.771652       184.2660 
 1985   0.0000       6.772382       184.2859 
 1986   0.0000       6.775107       184.3600 
 1987   0.0000       6.779282       184.4737 
 1988   0.0000       6.782471       184.5604 
 1989   0.0000       6.784350       184.6116 
 1990   0.0000       6.785209       184.6349 
 1991   0.0000       6.788924       184.7360 
 1992   0.0000       6.790059       184.7669 
 1993   0.0000       6.790998       184.7925 
 1994   0.0000       6.794102       184.8769 
 1995   0.0000       6.798506       184.9968 
 1996   0.0000       6.799075       185.0122 
 1997   0.0000       6.800405       185.0484 
 1998   0.0000       6.803167       185.1236 
 1999   0.0000       6.810521       185.3237 
 2000   0.0000       6.813959       185.4172 
 2001   0.0000       6.818891       185.5515 
 2002   0.0000       6.823780       185.6845 
 2003   0.0000       6.825120       185.7209 
 2004   0.0000       6.827801       185.7939 
 2005   0.0000       6.829005       185.8267 
 2006   0.0000       6.832256       185.9151 
 2007   0.0000       6.835313       185.9983 
 2008   0.0000       6.836893       186.0413 
 2009   0.0000       6.838713       186.0908 
 2010   0.0000       6.843215       186.2134 
 2011   0.0000       6.849618       186.3876 
 2012   0.0000       6.850726       186.4177 
 2013   0.0000       6.853156       186.4839 
 2014   0.0000       6.855772       186.5550 
 2015   0.0000       6.858532       186.6301 
 2016   0.0000       6.862040       186.7256 
 2017   0.0000       6.864220       186.7849 
 2018   0.0000       6.868504       186.9015 
 2019   0.0000       6.870971       186.9686 
 2020   0.0000       6.872718       187.0162 
 2021   0.0000       6.877153       187.1368 
 2022   0.0000       6.880613       187.2310 
 2023   0.0000       6.883235       187.3023 
 2024   0.0000       6.886371       187.3877 
 2025   0.0000       6.888635       187.4493 
 2026   0.0000       6.891281       187.5213 
 2027   0.0000       6.896032       187.6506 
 2028   0.0000       6.898103       187.7069 
 2029   0.0000       6.902154       187.8172 
 2030   0.0000       6.911069       188.0597 
 2031   0.0000       6.911927       188.0831 
 2032   0.0000       6.914522       188.1537 
 2033   0.0000       6.917455       188.2335 
 2034   0.0000       6.926404       188.4770 
 2035   0.0000       6.933247       188.6632 
 2036   0.0000       6.934000       188.6837 
 2037   0.0000       6.938376       188.8028 
 2038   0.0000       6.942390       188.9120 
 2039   0.0000       6.949694       189.1108 
 2040   0.0000       6.952674       189.1919 
 2041   0.0000       6.958230       189.3431 
 2042   0.0000       6.958795       189.3584 
 2043   0.0000       6.967765       189.6025 
 2044   0.0000       6.968450       189.6212 
 2045   0.0000       6.971178       189.6954 
 2046   0.0000       6.974000       189.7722 
 2047   0.0000       6.982494       190.0033 
 2048   0.0000       6.984602       190.0607 
 2049   0.0000       6.987041       190.1270 
 2050   0.0000       6.997169       190.4027 
 2051   0.0000       7.001201       190.5124 
 2052   0.0000       7.003823       190.5837 
 2053   0.0000       7.011732       190.7989 
 2054   0.0000       7.019521       191.0109 
 2055   0.0000       7.021899       191.0756 
 2056   0.0000       7.023284       191.1133 
 2057   0.0000       7.028373       191.2517 
 2058   0.0000       7.032347       191.3599 
 2059   0.0000       7.045495       191.7177 
 2060   0.0000       7.053549       191.9368 
 2061   0.0000       7.065998       192.2756 
 2062   0.0000       7.072906       192.4635 
 2063   0.0000       7.082472       192.7238 
 2064   0.0000       7.083994       192.7653 
 2065   0.0000       7.093102       193.0131 
 2066   0.0000       7.105160       193.3412 
 2067   0.0000       7.109817       193.4680 
 2068   0.0000       7.137131       194.2112 
 2069   0.0000       7.150576       194.5771 
 2070   0.0000       7.157747       194.7722 
 2071   0.0000       7.158931       194.8044 
 2072   0.0000       7.184229       195.4928 
 2073   0.0000       7.191245       195.6837 
 2074   0.0000       7.201956       195.9752 
 2075   0.0000       7.208907       196.1643 
 2076   0.0000       7.217828       196.4071 
 2077   0.0000       7.222907       196.5453 
 2078   0.0000       7.234867       196.8707 
 2079   0.0000       7.236747       196.9219 
 2080   0.0000       7.238802       196.9778 
 2081   0.0000       7.243967       197.1184 
 2082   0.0000       7.270994       197.8538 
 2083   0.0000       7.279387       198.0822 
 2084   0.0000       7.285819       198.2572 
 2085   0.0000       7.286935       198.2876 
 2086   0.0000       7.297499       198.5750 
 2087   0.0000       7.305987       198.8060 
 2088   0.0000       7.308416       198.8721 
 2089   0.0000       7.319028       199.1609 
 2090   0.0000       7.334617       199.5851 
 2091   0.0000       7.339684       199.7229 
 2092   0.0000       7.344624       199.8574 
 2093   0.0000       7.352318       200.0667 
 2094   0.0000       7.354936       200.1380 
 2095   0.0000       7.358003       200.2214 
 2096   0.0000       7.362980       200.3569 
 2097   0.0000       7.369862       200.5442 
 2098   0.0000       7.374901       200.6813 
 2099   0.0000       7.378686       200.7842 
 2100   0.0000       7.390067       201.0940 
 2101   0.0000       7.394388       201.2115 
 2102   0.0000       7.401239       201.3979 
 2103   0.0000       7.403121       201.4492 
 2104   0.0000       7.407849       201.5778 
 2105   0.0000       7.417806       201.8488 
 2106   0.0000       7.423884       202.0141 
 2107   0.0000       7.426386       202.0822 
 2108   0.0000       7.440568       202.4681 
 2109   0.0000       7.444332       202.5706 
 2110   0.0000       7.448111       202.6734 
 2111   0.0000       7.449727       202.7174 
 2112   0.0000       7.458335       202.9516 
 2113   0.0000       7.459927       202.9949 
 2114   0.0000       7.476550       203.4473 
 2115   0.0000       7.477601       203.4759 
 2116   0.0000       7.481924       203.5935 
 2117   0.0000       7.486632       203.7216 
 2118   0.0000       7.492411       203.8789 
 2119   0.0000       7.493839       203.9177 
 2120   0.0000       7.503341       204.1763 
 2121   0.0000       7.506797       204.2703 
 2122   0.0000       7.511688       204.4034 
 2123   0.0000       7.523280       204.7188 
 2124   0.0000       7.538770       205.1404 
 2125   0.0000       7.549166       205.4233 
 2126   0.0000       7.553550       205.5426 
 2127   0.0000       7.561334       205.7543 
 2128   0.0000       7.573884       206.0959 
 2129   0.0000       7.588140       206.4838 
 2130   0.0000       7.616546       207.2568 
 2131   0.0000       7.634379       207.7420 
 2132   0.0000       7.650325       208.1759 
 2133   0.0000       7.660074       208.4412 
 2134   0.0000       7.704496       209.6500 
 2135   0.0000       7.791175       212.0087 
 2136   0.0000       7.983246       217.2352 
 2137   0.0000       8.083508       219.9634 
 2138   0.0000       8.136757       221.4124 
 2139   0.0000       8.137980       221.4457 
 2140   0.0000       8.148369       221.7284 
 2141   0.0000       8.153672       221.8727 
 2142   0.0000       8.157640       221.9807 
 2143   0.0000       8.172352       222.3810 
 2144   0.0000       8.192746       222.9360 
 2145   0.0000       8.204933       223.2676 
 2146   0.0000       8.211759       223.4533 
 2147   0.0000       8.219076       223.6524 
 2148   0.0000       8.226799       223.8626 
 2149   0.0000       8.239494       224.2080 
 2150   0.0000       8.257261       224.6915 
 2151   0.0000       8.260713       224.7854 
 2152   0.0000       8.287079       225.5029 
 2153   0.0000       8.290417       225.5937 
 2154   0.0000       8.309871       226.1231 
 2155   0.0000       8.317956       226.3431 
 2156   0.0000       8.328583       226.6323 
 2157   0.0000       8.366041       227.6516 
 2158   0.0000       8.372978       227.8403 
 2159   0.0000       8.381307       228.0670 
 2160   0.0000       8.409292       228.8285 
 2161   0.0000       8.464066       230.3189 
 2162   0.0000      12.797456       348.2365 
 2163   0.0000      12.937112       352.0367 
 2164   0.0000      13.222094       359.7915 
 2165   0.0000      13.417407       365.1062 
 2166   0.0000      13.444193       365.8351 
 2167   0.0000      13.453211       366.0805 
 2168   0.0000      13.497648       367.2897 
 2169   0.0000      13.652846       371.5128 
 2170   0.0000      13.734329       373.7301 
 2171   0.0000      13.762121       374.4863 
 2172   0.0000      13.781947       375.0258 
 2173   0.0000      13.811580       375.8322 
 2174   0.0000      13.876193       377.5904 
 2175   0.0000      13.945208       379.4684 
 2176   0.0000      14.019649       381.4940 
 2177   0.0000      14.046684       382.2297 
 2178   0.0000      14.070130       382.8677 
 2179   0.0000      14.137435       384.6992 
 2180   0.0000      14.258064       387.9816 
 2181   0.0000      14.296020       389.0145 
 2182   0.0000      14.418059       392.3353 
 2183   0.0000      14.637474       398.3059 
 2184   0.0000      14.737823       401.0365 
 2185   0.0000      14.796811       402.6417 
 2186   0.0000      14.834630       403.6708 
 2187   0.0000      15.052356       409.5954 
 2188   0.0000      15.551785       423.1856 
 2189   0.0000      15.657038       426.0497 
 2190   0.0000      16.384295       445.8393 
 2191   0.0000      16.756959       455.9800 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.188733
   1 H :    0.158812
   2 H :    0.205865
   3 C :   -0.217192
   4 H :    0.103622
   5 H :    0.177631
   6 C :    0.047345
   7 H :    0.071647
   8 H :    0.218310
   9 C :   -0.257105
  10 H :    0.143400
  11 H :    0.212834
  12 O :   -0.587116
  13 H :    0.220593
  14 O :   -0.556716
  15 H :    0.237993
  16 O :   -0.573931
  17 H :    0.275042
  18 H :    0.264422
  19 O :   -0.639023
  20 H :    0.290618
  21 H :    0.308137
  22 O :   -0.583763
  23 H :    0.245703
  24 H :    0.331864
  25 O :   -0.588605
  26 H :    0.264971
  27 H :    0.257475
  28 O :   -0.575050
  29 H :    0.289995
  30 H :    0.265686
  31 O :   -0.569160
  32 H :    0.251268
  33 H :    0.314659
  34 O :   -0.515656
  35 H :    0.274146
  36 H :    0.273961
  37 O :   -0.506878
  38 H :    0.311743
  39 H :    0.220369
  40 O :   -0.573800
  41 H :    0.252816
  42 H :    0.284525
  43 O :   -0.532236
  44 H :    0.292045
  45 H :    0.235395
  46 O :   -0.452609
  47 H :    0.180201
  48 H :    0.280999
  49 O :   -0.489099
  50 H :    0.295126
  51 H :    0.196919
  52 O :   -0.644160
  53 H :    0.320213
  54 H :    0.333750
  55 O :   -0.498937
  56 H :    0.252917
  57 H :    0.246814
  58 O :   -0.571693
  59 H :    0.294688
  60 H :    0.292952
  61 O :   -0.608458
  62 H :    0.267496
  63 H :    0.378073
  64 O :   -0.429748
  65 H :    0.216404
  66 H :    0.251914
  67 O :   -0.588723
  68 H :    0.304151
  69 H :    0.316847
  70 O :   -0.565925
  71 H :    0.235738
  72 H :    0.328470
  73 O :   -0.555468
  74 H :    0.337587
  75 H :    0.241957
  76 O :   -0.539532
  77 H :    0.258503
  78 H :    0.276275
  79 O :   -0.542850
  80 H :    0.247234
  81 H :    0.306684
  82 O :   -0.603482
  83 H :    0.305426
  84 H :    0.293021
  85 O :   -0.600557
  86 H :    0.320923
  87 H :    0.272030
  88 Q :    0.664500
  89 Q :    0.664500
  90 Q :   -1.329000
  91 Q :    0.664500
  92 Q :    0.664500
  93 Q :   -1.329000
  94 Q :    0.664500
  95 Q :    0.664500
  96 Q :   -1.329000
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.605688
   1 H :    0.177177
   2 H :    0.124025
   3 C :   -0.375403
   4 H :    0.164986
   5 H :    0.201634
   6 C :   -0.404697
   7 H :    0.151987
   8 H :    0.188098
   9 C :   -0.602344
  10 H :    0.181581
  11 H :    0.151978
  12 O :    0.256626
  13 H :   -0.066538
  14 O :    0.322948
  15 H :   -0.088572
  16 O :    0.289345
  17 H :   -0.116390
  18 H :   -0.098676
  19 O :    0.239947
  20 H :   -0.194543
  21 H :   -0.109899
  22 O :    0.235041
  23 H :   -0.061282
  24 H :   -0.116292
  25 O :    0.179339
  26 H :   -0.061876
  27 H :   -0.119514
  28 O :    0.258212
  29 H :   -0.104803
  30 H :   -0.124723
  31 O :    0.264716
  32 H :   -0.193288
  33 H :   -0.078653
  34 O :    0.225853
  35 H :   -0.087574
  36 H :   -0.104927
  37 O :    0.189124
  38 H :   -0.043604
  39 H :   -0.150587
  40 O :    0.197868
  41 H :   -0.187356
  42 H :   -0.126654
  43 O :    0.283411
  44 H :   -0.104128
  45 H :   -0.222912
  46 O :    0.232225
  47 H :   -0.123375
  48 H :   -0.062105
  49 O :    0.248731
  50 H :   -0.075513
  51 H :   -0.142132
  52 O :    0.198262
  53 H :   -0.097454
  54 H :   -0.076577
  55 O :    0.243208
  56 H :   -0.156779
  57 H :   -0.138250
  58 O :    0.246699
  59 H :   -0.101021
  60 H :   -0.132882
  61 O :    0.221076
  62 H :   -0.119852
  63 H :    0.006249
  64 O :    0.353682
  65 H :   -0.090106
  66 H :   -0.159385
  67 O :    0.195372
  68 H :   -0.096878
  69 H :   -0.039775
  70 O :    0.236200
  71 H :   -0.150219
  72 H :   -0.125540
  73 O :    0.215798
  74 H :   -0.049145
  75 H :   -0.137076
  76 O :    0.224945
  77 H :   -0.078302
  78 H :   -0.134613
  79 O :    0.251629
  80 H :   -0.198951
  81 H :   -0.058496
  82 O :    0.248769
  83 H :   -0.165786
  84 H :   -0.120088
  85 O :    0.249487
  86 H :   -0.154997
  87 H :   -0.120008
  88 Q :    0.664500
  89 Q :    0.664500
  90 Q :   -1.329000
  91 Q :    0.664500
  92 Q :    0.664500
  93 Q :   -1.329000
  94 Q :    0.664500
  95 Q :    0.664500
  96 Q :   -1.329000
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.589048  s :     2.589048
      pz      :     0.851274  p :     2.504876
      px      :     0.879355
      py      :     0.774248
      dz2     :     0.117896  d :     1.034286
      dxz     :     0.247944
      dyz     :     0.275417
      dx2y2   :     0.225225
      dxy     :     0.167803
      f0      :     0.037354  f :     0.477477
      f+1     :     0.015931
      f-1     :     0.128327
      f+2     :     0.074882
      f-2     :     0.088608
      f+3     :     0.076499
      f-3     :     0.055877
  1 H s       :     0.674478  s :     0.674478
      pz      :     0.039657  p :     0.125739
      px      :     0.057958
      py      :     0.028124
      dz2     :     0.003243  d :     0.022606
      dxz     :     0.007240
      dyz     :     0.002336
      dx2y2   :     0.005911
      dxy     :     0.003876
  2 H s       :     0.674969  s :     0.674969
      pz      :     0.053600  p :     0.170801
      px      :     0.074667
      py      :     0.042534
      dz2     :     0.004527  d :     0.030205
      dxz     :     0.009218
      dyz     :     0.003449
      dx2y2   :     0.007235
      dxy     :     0.005775
  3 C s       :     2.576371  s :     2.576371
      pz      :     0.869697  p :     2.583952
      px      :     0.854260
      py      :     0.859996
      dz2     :     0.120985  d :     0.855289
      dxz     :     0.218474
      dyz     :     0.210888
      dx2y2   :     0.179293
      dxy     :     0.125648
      f0      :     0.033449  f :     0.359791
      f+1     :     0.060916
      f-1     :     0.056497
      f+2     :     0.051561
      f-2     :     0.074213
      f+3     :     0.038403
      f-3     :     0.044753
  4 H s       :     0.653407  s :     0.653407
      pz      :     0.050069  p :     0.152494
      px      :     0.060799
      py      :     0.041626
      dz2     :     0.004801  d :     0.029114
      dxz     :     0.008322
      dyz     :     0.003747
      dx2y2   :     0.006644
      dxy     :     0.005600
  5 H s       :     0.640532  s :     0.640532
      pz      :     0.041555  p :     0.133496
      px      :     0.035053
      py      :     0.056888
      dz2     :     0.003899  d :     0.024338
      dxz     :     0.003053
      dyz     :     0.007079
      dx2y2   :     0.005114
      dxy     :     0.005194
  6 C s       :     2.569582  s :     2.569582
      pz      :     0.871308  p :     2.605380
      px      :     0.867369
      py      :     0.866703
      dz2     :     0.153597  d :     0.881927
      dxz     :     0.205475
      dyz     :     0.205288
      dx2y2   :     0.169197
      dxy     :     0.148371
      f0      :     0.040406  f :     0.347808
      f+1     :     0.070144
      f-1     :     0.046834
      f+2     :     0.051317
      f-2     :     0.066690
      f+3     :     0.037624
      f-3     :     0.034793
  7 H s       :     0.653048  s :     0.653048
      pz      :     0.049891  p :     0.162881
      px      :     0.043354
      py      :     0.069636
      dz2     :     0.004835  d :     0.032084
      dxz     :     0.003512
      dyz     :     0.009581
      dx2y2   :     0.007037
      dxy     :     0.007119
  8 H s       :     0.639423  s :     0.639423
      pz      :     0.045546  p :     0.145557
      px      :     0.058737
      py      :     0.041275
      dz2     :     0.004407  d :     0.026922
      dxz     :     0.006776
      dyz     :     0.004107
      dx2y2   :     0.005913
      dxy     :     0.005719
  9 C s       :     2.599833  s :     2.599833
      pz      :     0.863219  p :     2.514110
      px      :     0.764829
      py      :     0.886061
      dz2     :     0.170028  d :     1.014593
      dxz     :     0.247747
      dyz     :     0.201966
      dx2y2   :     0.167002
      dxy     :     0.227850
      f0      :     0.054980  f :     0.473808
      f+1     :     0.081921
      f-1     :     0.058734
      f+2     :     0.075931
      f-2     :     0.076495
      f+3     :     0.073989
      f-3     :     0.051759
 10 H s       :     0.664921  s :     0.664921
      pz      :     0.039399  p :     0.129876
      px      :     0.036460
      py      :     0.054017
      dz2     :     0.003518  d :     0.023622
      dxz     :     0.002680
      dyz     :     0.006584
      dx2y2   :     0.004590
      dxy     :     0.006249
 11 H s       :     0.675174  s :     0.675174
      pz      :     0.050165  p :     0.145810
      px      :     0.050176
      py      :     0.045469
      dz2     :     0.004464  d :     0.027038
      dxz     :     0.007427
      dyz     :     0.005795
      dx2y2   :     0.004813
      dxy     :     0.004539
 12 O s       :     3.147006  s :     3.147006
      pz      :     1.270461  p :     4.242517
      px      :     1.452943
      py      :     1.519113
      dz2     :     0.078759  d :     0.291855
      dxz     :     0.063284
      dyz     :     0.040510
      dx2y2   :     0.055383
      dxy     :     0.053919
      f0      :     0.008189  f :     0.061996
      f+1     :     0.012876
      f-1     :     0.005542
      f+2     :     0.009617
      f-2     :     0.009374
      f+3     :     0.008339
      f-3     :     0.008060
 13 H s       :     0.575376  s :     0.575376
      pz      :     0.198771  p :     0.395318
      px      :     0.091203
      py      :     0.105345
      dz2     :     0.032776  d :     0.095843
      dxz     :     0.029063
      dyz     :     0.032340
      dx2y2   :     0.000945
      dxy     :     0.000719
 14 O s       :     3.093323  s :     3.093323
      pz      :     1.406967  p :     4.175195
      px      :     1.532528
      py      :     1.235701
      dz2     :     0.068781  d :     0.334412
      dxz     :     0.041420
      dyz     :     0.103416
      dx2y2   :     0.064949
      dxy     :     0.055846
      f0      :     0.006993  f :     0.074122
      f+1     :     0.002174
      f-1     :     0.023147
      f+2     :     0.011243
      f-2     :     0.013736
      f+3     :     0.008334
      f-3     :     0.008494
 15 H s       :     0.570612  s :     0.570612
      pz      :     0.169391  p :     0.416952
      px      :     0.108727
      py      :     0.138833
      dz2     :     0.021427  d :     0.101008
      dxz     :     0.014491
      dyz     :     0.026484
      dx2y2   :     0.017420
      dxy     :     0.021186
 16 O s       :     3.179749  s :     3.179749
      pz      :     1.546867  p :     4.356097
      px      :     1.499741
      py      :     1.309490
      dz2     :     0.041604  d :     0.151407
      dxz     :     0.016168
      dyz     :     0.028889
      dx2y2   :     0.017710
      dxy     :     0.047037
      f0      :     0.003164  f :     0.023401
      f+1     :     0.002029
      f-1     :     0.003053
      f+2     :     0.001627
      f-2     :     0.003212
      f+3     :     0.005675
      f-3     :     0.004639
 17 H s       :     0.589847  s :     0.589847
      pz      :     0.128090  p :     0.430610
      px      :     0.118930
      py      :     0.183590
      dz2     :     0.013948  d :     0.095933
      dxz     :     0.010025
      dyz     :     0.023537
      dx2y2   :     0.020812
      dxy     :     0.027611
 18 H s       :     0.607137  s :     0.607137
      pz      :     0.104997  p :     0.390295
      px      :     0.161876
      py      :     0.123422
      dz2     :     0.008583  d :     0.101243
      dxz     :     0.016689
      dyz     :     0.018721
      dx2y2   :     0.031453
      dxy     :     0.025798
 19 O s       :     3.193520  s :     3.193520
      pz      :     1.526066  p :     4.446227
      px      :     1.559252
      py      :     1.360909
      dz2     :     0.017588  d :     0.101024
      dxz     :     0.029026
      dyz     :     0.009444
      dx2y2   :     0.035227
      dxy     :     0.009739
      f0      :     0.000467  f :     0.019281
      f+1     :     0.003234
      f-1     :     0.003451
      f+2     :     0.003948
      f-2     :     0.001433
      f+3     :     0.002498
      f-3     :     0.004250
 20 H s       :     0.604481  s :     0.604481
      pz      :     0.185786  p :     0.483951
      px      :     0.204374
      py      :     0.093792
      dz2     :     0.030182  d :     0.106111
      dxz     :     0.025996
      dyz     :     0.014916
      dx2y2   :     0.019512
      dxy     :     0.015504
 21 H s       :     0.606290  s :     0.606290
      pz      :     0.100858  p :     0.406336
      px      :     0.109151
      py      :     0.196328
      dz2     :     0.008224  d :     0.097273
      dxz     :     0.000616
      dyz     :     0.031705
      dx2y2   :     0.023872
      dxy     :     0.032856
 22 O s       :     3.194259  s :     3.194259
      pz      :     1.387888  p :     4.442456
      px      :     1.630594
      py      :     1.423974
      dz2     :     0.040534  d :     0.108350
      dxz     :     0.016298
      dyz     :     0.021174
      dx2y2   :     0.023435
      dxy     :     0.006910
      f0      :     0.005157  f :     0.019894
      f+1     :     0.003609
      f-1     :     0.003130
      f+2     :     0.001556
      f-2     :     0.002238
      f+3     :     0.002140
      f-3     :     0.002066
 23 H s       :     0.618721  s :     0.618721
      pz      :     0.078616  p :     0.353612
      px      :     0.104758
      py      :     0.170238
      dz2     :     0.012549  d :     0.088949
      dxz     :     0.003996
      dyz     :     0.021169
      dx2y2   :     0.024037
      dxy     :     0.027198
 24 H s       :     0.585963  s :     0.585963
      pz      :     0.237065  p :     0.433786
      px      :     0.114416
      py      :     0.082306
      dz2     :     0.033890  d :     0.096543
      dxz     :     0.032630
      dyz     :     0.025148
      dx2y2   :     0.002862
      dxy     :     0.002012
 25 O s       :     3.222688  s :     3.222688
      pz      :     1.519494  p :     4.468954
      px      :     1.491686
      py      :     1.457774
      dz2     :     0.023993  d :     0.108634
      dxz     :     0.009073
      dyz     :     0.022153
      dx2y2   :     0.009474
      dxy     :     0.043941
      f0      :     0.000856  f :     0.020384
      f+1     :     0.003675
      f-1     :     0.005693
      f+2     :     0.001663
      f-2     :     0.002319
      f+3     :     0.001671
      f-3     :     0.004507
 26 H s       :     0.598444  s :     0.598444
      pz      :     0.091844  p :     0.372862
      px      :     0.163851
      py      :     0.117167
      dz2     :     0.008398  d :     0.090570
      dxz     :     0.018267
      dyz     :     0.010624
      dx2y2   :     0.029577
      dxy     :     0.023704
 27 H s       :     0.612872  s :     0.612872
      pz      :     0.187025  p :     0.411550
      px      :     0.103756
      py      :     0.120768
      dz2     :     0.031817  d :     0.095093
      dxz     :     0.021241
      dyz     :     0.022793
      dx2y2   :     0.008288
      dxy     :     0.010954
 28 O s       :     3.171072  s :     3.171072
      pz      :     1.475668  p :     4.425711
      px      :     1.456096
      py      :     1.493947
      dz2     :     0.013768  d :     0.123454
      dxz     :     0.035733
      dyz     :     0.034276
      dx2y2   :     0.025163
      dxy     :     0.014515
      f0      :     0.003049  f :     0.021551
      f+1     :     0.001704
      f-1     :     0.001448
      f+2     :     0.006132
      f-2     :     0.003486
      f+3     :     0.002399
      f-3     :     0.003332
 29 H s       :     0.610776  s :     0.610776
      pz      :     0.120833  p :     0.397185
      px      :     0.094948
      py      :     0.181404
      dz2     :     0.021093  d :     0.096843
      dxz     :     0.009631
      dyz     :     0.025005
      dx2y2   :     0.021160
      dxy     :     0.019955
 30 H s       :     0.608152  s :     0.608152
      pz      :     0.127228  p :     0.412517
      px      :     0.176955
      py      :     0.108334
      dz2     :     0.022214  d :     0.104054
      dxz     :     0.025059
      dyz     :     0.011531
      dx2y2   :     0.021480
      dxy     :     0.023770
 31 O s       :     3.169869  s :     3.169869
      pz      :     1.544021  p :     4.475162
      px      :     1.647204
      py      :     1.283937
      dz2     :     0.010646  d :     0.075684
      dxz     :     0.010890
      dyz     :     0.025848
      dx2y2   :     0.019846
      dxy     :     0.008454
      f0      :     0.001479  f :     0.014569
      f+1     :     0.000644
      f-1     :     0.003695
      f+2     :     0.002585
      f-2     :     0.001927
      f+3     :     0.001146
      f-3     :     0.003093
 32 H s       :     0.635693  s :     0.635693
      pz      :     0.178106  p :     0.445266
      px      :     0.147074
      py      :     0.120086
      dz2     :     0.030364  d :     0.112329
      dxz     :     0.022828
      dyz     :     0.024020
      dx2y2   :     0.017046
      dxy     :     0.018071
 33 H s       :     0.621633  s :     0.621633
      pz      :     0.100510  p :     0.362812
      px      :     0.108991
      py      :     0.153312
      dz2     :     0.008265  d :     0.094208
      dxz     :     0.001829
      dyz     :     0.029992
      dx2y2   :     0.022318
      dxy     :     0.031804
 34 O s       :     3.202105  s :     3.202105
      pz      :     1.631242  p :     4.470572
      px      :     1.330121
      py      :     1.509209
      dz2     :     0.007681  d :     0.083860
      dxz     :     0.013253
      dyz     :     0.012516
      dx2y2   :     0.010318
      dxy     :     0.040091
      f0      :     0.001720  f :     0.017611
      f+1     :     0.002116
      f-1     :     0.000694
      f+2     :     0.000343
      f-2     :     0.002666
      f+3     :     0.004174
      f-3     :     0.005898
 35 H s       :     0.609329  s :     0.609329
      pz      :     0.118471  p :     0.382597
      px      :     0.117236
      py      :     0.146890
      dz2     :     0.012851  d :     0.095648
      dxz     :     0.015210
      dyz     :     0.018249
      dx2y2   :     0.026090
      dxy     :     0.023248
 36 H s       :     0.622310  s :     0.622310
      pz      :     0.115449  p :     0.381447
      px      :     0.135764
      py      :     0.130233
      dz2     :     0.010849  d :     0.101171
      dxz     :     0.024522
      dyz     :     0.010757
      dx2y2   :     0.025906
      dxy     :     0.029136
 37 O s       :     3.213264  s :     3.213264
      pz      :     1.616207  p :     4.494331
      px      :     1.335856
      py      :     1.542268
      dz2     :     0.010420  d :     0.085836
      dxz     :     0.016284
      dyz     :     0.013179
      dx2y2   :     0.009485
      dxy     :     0.036468
      f0      :     0.001858  f :     0.017445
      f+1     :     0.001885
      f-1     :     0.001003
      f+2     :     0.000408
      f-2     :     0.003657
      f+3     :     0.003965
      f-3     :     0.004669
 38 H s       :     0.605437  s :     0.605437
      pz      :     0.114999  p :     0.351487
      px      :     0.111995
      py      :     0.124493
      dz2     :     0.014929  d :     0.086680
      dxz     :     0.017494
      dyz     :     0.012976
      dx2y2   :     0.018873
      dxy     :     0.022408
 39 H s       :     0.639259  s :     0.639259
      pz      :     0.119282  p :     0.402935
      px      :     0.127760
      py      :     0.155894
      dz2     :     0.012190  d :     0.108392
      dxz     :     0.020478
      dyz     :     0.017729
      dx2y2   :     0.030604
      dxy     :     0.027391
 40 O s       :     3.190615  s :     3.190615
      pz      :     1.544465  p :     4.513945
      px      :     1.379859
      py      :     1.589621
      dz2     :     0.014809  d :     0.080438
      dxz     :     0.026176
      dyz     :     0.005494
      dx2y2   :     0.009410
      dxy     :     0.024550
      f0      :     0.000727  f :     0.017135
      f+1     :     0.004959
      f-1     :     0.001809
      f+2     :     0.001913
      f-2     :     0.003068
      f+3     :     0.002015
      f-3     :     0.002644
 41 H s       :     0.630676  s :     0.630676
      pz      :     0.116074  p :     0.448591
      px      :     0.170890
      py      :     0.161627
      dz2     :     0.008676  d :     0.108088
      dxz     :     0.023794
      dyz     :     0.013205
      dx2y2   :     0.036253
      dxy     :     0.026160
 42 H s       :     0.616659  s :     0.616659
      pz      :     0.183688  p :     0.412990
      px      :     0.117959
      py      :     0.111343
      dz2     :     0.030002  d :     0.097005
      dxz     :     0.022619
      dyz     :     0.018658
      dx2y2   :     0.011014
      dxy     :     0.014711
 43 O s       :     3.174715  s :     3.174715
      pz      :     1.630464  p :     4.437429
      px      :     1.276367
      py      :     1.530598
      dz2     :     0.018512  d :     0.087583
      dxz     :     0.003863
      dyz     :     0.006910
      dx2y2   :     0.015493
      dxy     :     0.042806
      f0      :     0.001311  f :     0.016863
      f+1     :     0.002683
      f-1     :     0.001604
      f+2     :     0.000312
      f-2     :     0.000445
      f+3     :     0.002665
      f-3     :     0.007842
 44 H s       :     0.628576  s :     0.628576
      pz      :     0.115260  p :     0.375827
      px      :     0.127029
      py      :     0.133538
      dz2     :     0.009008  d :     0.099725
      dxz     :     0.025256
      dyz     :     0.010681
      dx2y2   :     0.026060
      dxy     :     0.028720
 45 H s       :     0.621210  s :     0.621210
      pz      :     0.124604  p :     0.494352
      px      :     0.210049
      py      :     0.159699
      dz2     :     0.008769  d :     0.107350
      dxz     :     0.025620
      dyz     :     0.013508
      dx2y2   :     0.030748
      dxy     :     0.028704
 46 O s       :     3.218807  s :     3.218807
      pz      :     1.593632  p :     4.433637
      px      :     1.395405
      py      :     1.444600
      dz2     :     0.005753  d :     0.095101
      dxz     :     0.025419
      dyz     :     0.017376
      dx2y2   :     0.029411
      dxy     :     0.017142
      f0      :     0.002842  f :     0.020230
      f+1     :     0.000523
      f-1     :     0.000617
      f+2     :     0.007067
      f-2     :     0.002261
      f+3     :     0.004497
      f-3     :     0.002424
 47 H s       :     0.619050  s :     0.619050
      pz      :     0.131313  p :     0.402751
      px      :     0.170530
      py      :     0.100908
      dz2     :     0.015056  d :     0.101573
      dxz     :     0.031417
      dyz     :     0.004878
      dx2y2   :     0.023503
      dxy     :     0.026719
 48 H s       :     0.609093  s :     0.609093
      pz      :     0.125178  p :     0.358681
      px      :     0.084908
      py      :     0.148594
      dz2     :     0.017105  d :     0.094332
      dxz     :     0.007072
      dyz     :     0.027268
      dx2y2   :     0.022835
      dxy     :     0.020052
 49 O s       :     3.203674  s :     3.203674
      pz      :     1.648225  p :     4.439127
      px      :     1.289864
      py      :     1.501038
      dz2     :     0.018902  d :     0.089075
      dxz     :     0.006867
      dyz     :     0.011786
      dx2y2   :     0.008490
      dxy     :     0.043030
      f0      :     0.001190  f :     0.019393
      f+1     :     0.002496
      f-1     :     0.002358
      f+2     :     0.000487
      f-2     :     0.001411
      f+3     :     0.004362
      f-3     :     0.007090
 50 H s       :     0.604699  s :     0.604699
      pz      :     0.102900  p :     0.381456
      px      :     0.121874
      py      :     0.156682
      dz2     :     0.008489  d :     0.089357
      dxz     :     0.015913
      dyz     :     0.015197
      dx2y2   :     0.025716
      dxy     :     0.024041
 51 H s       :     0.638200  s :     0.638200
      pz      :     0.123949  p :     0.397724
      px      :     0.136271
      py      :     0.137505
      dz2     :     0.009530  d :     0.106208
      dxz     :     0.028147
      dyz     :     0.010341
      dx2y2   :     0.027051
      dxy     :     0.031139
 52 O s       :     3.216198  s :     3.216198
      pz      :     1.682828  p :     4.509700
      px      :     1.301158
      py      :     1.525714
      dz2     :     0.009246  d :     0.059188
      dxz     :     0.002054
      dyz     :     0.004815
      dx2y2   :     0.006564
      dxy     :     0.036509
      f0      :     0.001318  f :     0.016652
      f+1     :     0.001957
      f-1     :     0.001109
      f+2     :     0.000196
      f-2     :     0.000958
      f+3     :     0.004214
      f-3     :     0.006901
 53 H s       :     0.618642  s :     0.618642
      pz      :     0.114092  p :     0.379487
      px      :     0.125232
      py      :     0.140163
      dz2     :     0.008337  d :     0.099325
      dxz     :     0.022982
      dyz     :     0.012564
      dx2y2   :     0.027410
      dxy     :     0.028033
 54 H s       :     0.612587  s :     0.612587
      pz      :     0.113416  p :     0.368065
      px      :     0.113549
      py      :     0.141100
      dz2     :     0.010082  d :     0.095926
      dxz     :     0.019123
      dyz     :     0.014836
      dx2y2   :     0.026363
      dxy     :     0.025522
 55 O s       :     3.191632  s :     3.191632
      pz      :     1.432786  p :     4.460152
      px      :     1.655336
      py      :     1.372029
      dz2     :     0.037591  d :     0.086083
      dxz     :     0.012179
      dyz     :     0.014313
      dx2y2   :     0.018968
      dxy     :     0.003032
      f0      :     0.006624  f :     0.018925
      f+1     :     0.001323
      f-1     :     0.005547
      f+2     :     0.000427
      f-2     :     0.000489
      f+3     :     0.000985
      f-3     :     0.003531
 56 H s       :     0.637462  s :     0.637462
      pz      :     0.100753  p :     0.409857
      px      :     0.130005
      py      :     0.179099
      dz2     :     0.008886  d :     0.109459
      dxz     :     0.000338
      dyz     :     0.034056
      dx2y2   :     0.026101
      dxy     :     0.040078
 57 H s       :     0.609890  s :     0.609890
      pz      :     0.214434  p :     0.425867
      px      :     0.124086
      py      :     0.087347
      dz2     :     0.035161  d :     0.102493
      dxz     :     0.034728
      dyz     :     0.027618
      dx2y2   :     0.002477
      dxy     :     0.002510
 58 O s       :     3.188890  s :     3.188890
      pz      :     1.413631  p :     4.431489
      px      :     1.601254
      py      :     1.416603
      dz2     :     0.043997  d :     0.111097
      dxz     :     0.010078
      dyz     :     0.009331
      dx2y2   :     0.036936
      dxy     :     0.010754
      f0      :     0.006880  f :     0.021825
      f+1     :     0.002983
      f-1     :     0.003404
      f+2     :     0.001026
      f-2     :     0.000497
      f+3     :     0.002178
      f-3     :     0.004856
 59 H s       :     0.620948  s :     0.620948
      pz      :     0.088910  p :     0.377588
      px      :     0.110687
      py      :     0.177991
      dz2     :     0.011490  d :     0.102484
      dxz     :     0.001367
      dyz     :     0.028129
      dx2y2   :     0.025973
      dxy     :     0.035525
 60 H s       :     0.601326  s :     0.601326
      pz      :     0.234927  p :     0.433976
      px      :     0.112119
      py      :     0.086931
      dz2     :     0.034170  d :     0.097580
      dxz     :     0.033117
      dyz     :     0.026982
      dx2y2   :     0.001931
      dxy     :     0.001379
 61 O s       :     3.223429  s :     3.223429
      pz      :     1.603361  p :     4.446663
      px      :     1.486771
      py      :     1.356531
      dz2     :     0.009964  d :     0.088273
      dxz     :     0.023295
      dyz     :     0.013790
      dx2y2   :     0.016164
      dxy     :     0.025060
      f0      :     0.001319  f :     0.020559
      f+1     :     0.002756
      f-1     :     0.001526
      f+2     :     0.004209
      f-2     :     0.003183
      f+3     :     0.003076
      f-3     :     0.004488
 62 H s       :     0.631037  s :     0.631037
      pz      :     0.113705  p :     0.386655
      px      :     0.160599
      py      :     0.112351
      dz2     :     0.008724  d :     0.102160
      dxz     :     0.020182
      dyz     :     0.015370
      dx2y2   :     0.033835
      dxy     :     0.024049
 63 H s       :     0.582284  s :     0.582284
      pz      :     0.119319  p :     0.326152
      px      :     0.088672
      py      :     0.118160
      dz2     :     0.018191  d :     0.085315
      dxz     :     0.010028
      dyz     :     0.022139
      dx2y2   :     0.014592
      dxy     :     0.020366
 64 O s       :     3.156398  s :     3.156398
      pz      :     1.581451  p :     4.382318
      px      :     1.392049
      py      :     1.408818
      dz2     :     0.006256  d :     0.088322
      dxz     :     0.005558
      dyz     :     0.024064
      dx2y2   :     0.043165
      dxy     :     0.009279
      f0      :     0.002522  f :     0.019280
      f+1     :     0.001907
      f-1     :     0.000629
      f+2     :     0.004863
      f-2     :     0.000563
      f+3     :     0.005279
      f-3     :     0.003517
 65 H s       :     0.626319  s :     0.626319
      pz      :     0.119400  p :     0.365334
      px      :     0.083445
      py      :     0.162489
      dz2     :     0.016374  d :     0.098453
      dxz     :     0.006282
      dyz     :     0.028141
      dx2y2   :     0.026397
      dxy     :     0.021259
 66 H s       :     0.634697  s :     0.634697
      pz      :     0.125171  p :     0.411377
      px      :     0.185057
      py      :     0.101148
      dz2     :     0.012436  d :     0.113311
      dxz     :     0.038411
      dyz     :     0.002082
      dx2y2   :     0.026324
      dxy     :     0.034059
 67 O s       :     3.235082  s :     3.235082
      pz      :     1.373709  p :     4.475390
      px      :     1.533294
      py      :     1.568387
      dz2     :     0.023156  d :     0.074239
      dxz     :     0.009152
      dyz     :     0.012765
      dx2y2   :     0.008716
      dxy     :     0.020449
      f0      :     0.003804  f :     0.019917
      f+1     :     0.001001
      f-1     :     0.006104
      f+2     :     0.001254
      f-2     :     0.003121
      f+3     :     0.002363
      f-3     :     0.002268
 68 H s       :     0.611987  s :     0.611987
      pz      :     0.092202  p :     0.383475
      px      :     0.140662
      py      :     0.150612
      dz2     :     0.015312  d :     0.101416
      dxz     :     0.014269
      dyz     :     0.014706
      dx2y2   :     0.031969
      dxy     :     0.025161
 69 H s       :     0.605234  s :     0.605234
      pz      :     0.142865  p :     0.345526
      px      :     0.089791
      py      :     0.112871
      dz2     :     0.027869  d :     0.089015
      dxz     :     0.023471
      dyz     :     0.028091
      dx2y2   :     0.004924
      dxy     :     0.004659
 70 O s       :     3.189741  s :     3.189741
      pz      :     1.631209  p :     4.469127
      px      :     1.557936
      py      :     1.279982
      dz2     :     0.013916  d :     0.087486
      dxz     :     0.007278
      dyz     :     0.014803
      dx2y2   :     0.017526
      dxy     :     0.033964
      f0      :     0.001990  f :     0.017446
      f+1     :     0.000751
      f-1     :     0.001385
      f+2     :     0.001443
      f-2     :     0.004253
      f+3     :     0.004790
      f-3     :     0.002833
 71 H s       :     0.628411  s :     0.628411
      pz      :     0.137583  p :     0.418692
      px      :     0.163113
      py      :     0.117996
      dz2     :     0.016799  d :     0.103116
      dxz     :     0.017688
      dyz     :     0.018448
      dx2y2   :     0.027658
      dxy     :     0.022523
 72 H s       :     0.604750  s :     0.604750
      pz      :     0.111173  p :     0.426018
      px      :     0.126163
      py      :     0.188681
      dz2     :     0.009212  d :     0.094772
      dxz     :     0.003583
      dyz     :     0.028828
      dx2y2   :     0.022044
      dxy     :     0.031106
 73 O s       :     3.200010  s :     3.200010
      pz      :     1.398602  p :     4.495274
      px      :     1.564543
      py      :     1.532130
      dz2     :     0.013580  d :     0.074031
      dxz     :     0.021953
      dyz     :     0.019515
      dx2y2   :     0.001749
      dxy     :     0.017235
      f0      :     0.002290  f :     0.014886
      f+1     :     0.002612
      f-1     :     0.001693
      f+2     :     0.000821
      f-2     :     0.004942
      f+3     :     0.000902
      f-3     :     0.001626
 74 H s       :     0.609032  s :     0.609032
      pz      :     0.137981  p :     0.348980
      px      :     0.109349
      py      :     0.101650
      dz2     :     0.027684  d :     0.091133
      dxz     :     0.023444
      dyz     :     0.021737
      dx2y2   :     0.008186
      dxy     :     0.010081
 75 H s       :     0.640265  s :     0.640265
      pz      :     0.110822  p :     0.393549
      px      :     0.149018
      py      :     0.133708
      dz2     :     0.021706  d :     0.103262
      dxz     :     0.020227
      dyz     :     0.016172
      dx2y2   :     0.023850
      dxy     :     0.021306
 76 O s       :     3.196586  s :     3.196586
      pz      :     1.523348  p :     4.481056
      px      :     1.304292
      py      :     1.653416
      dz2     :     0.016181  d :     0.080319
      dxz     :     0.025040
      dyz     :     0.006502
      dx2y2   :     0.021804
      dxy     :     0.010791
      f0      :     0.002126  f :     0.017093
      f+1     :     0.005650
      f-1     :     0.000919
      f+2     :     0.001969
      f-2     :     0.001896
      f+3     :     0.002837
      f-3     :     0.001696
 77 H s       :     0.617169  s :     0.617169
      pz      :     0.094646  p :     0.367570
      px      :     0.164252
      py      :     0.108672
      dz2     :     0.007986  d :     0.093562
      dxz     :     0.029576
      dyz     :     0.001472
      dx2y2   :     0.022934
      dxy     :     0.031595
 78 H s       :     0.631359  s :     0.631359
      pz      :     0.172171  p :     0.396708
      px      :     0.098570
      py      :     0.125968
      dz2     :     0.033826  d :     0.106546
      dxz     :     0.023050
      dyz     :     0.026571
      dx2y2   :     0.010674
      dxy     :     0.012425
 79 O s       :     3.191005  s :     3.191005
      pz      :     1.509115  p :     4.469245
      px      :     1.560915
      py      :     1.399214
      dz2     :     0.008587  d :     0.071189
      dxz     :     0.014280
      dyz     :     0.013357
      dx2y2   :     0.013368
      dxy     :     0.021599
      f0      :     0.000682  f :     0.016931
      f+1     :     0.002612
      f-1     :     0.002534
      f+2     :     0.000735
      f-2     :     0.004416
      f+3     :     0.004311
      f-3     :     0.001643
 80 H s       :     0.646885  s :     0.646885
      pz      :     0.118757  p :     0.436888
      px      :     0.144853
      py      :     0.173278
      dz2     :     0.012539  d :     0.115178
      dxz     :     0.009184
      dyz     :     0.028708
      dx2y2   :     0.031430
      dxy     :     0.033317
 81 H s       :     0.616242  s :     0.616242
      pz      :     0.133525  p :     0.350902
      px      :     0.129413
      py      :     0.087964
      dz2     :     0.025748  d :     0.091352
      dxz     :     0.021818
      dyz     :     0.015428
      dx2y2   :     0.014669
      dxy     :     0.013689
 82 O s       :     3.181019  s :     3.181019
      pz      :     1.461277  p :     4.485798
      px      :     1.388132
      py      :     1.636389
      dz2     :     0.027978  d :     0.068024
      dxz     :     0.012130
      dyz     :     0.002745
      dx2y2   :     0.016940
      dxy     :     0.008232
      f0      :     0.004744  f :     0.016390
      f+1     :     0.005491
      f-1     :     0.001130
      f+2     :     0.000305
      f-2     :     0.000148
      f+3     :     0.002241
      f-3     :     0.002329
 83 H s       :     0.636838  s :     0.636838
      pz      :     0.189853  p :     0.417085
      px      :     0.098601
      py      :     0.128631
      dz2     :     0.037993  d :     0.111863
      dxz     :     0.028619
      dyz     :     0.037063
      dx2y2   :     0.004227
      dxy     :     0.003961
 84 H s       :     0.617708  s :     0.617708
      pz      :     0.087458  p :     0.405870
      px      :     0.200111
      py      :     0.118301
      dz2     :     0.008162  d :     0.096510
      dxz     :     0.026894
      dyz     :     0.002456
      dx2y2   :     0.027322
      dxy     :     0.031677
 85 O s       :     3.191088  s :     3.191088
      pz      :     1.318831  p :     4.461783
      px      :     1.599963
      py      :     1.542989
      dz2     :     0.015474  d :     0.081450
      dxz     :     0.016246
      dyz     :     0.034303
      dx2y2   :     0.002669
      dxy     :     0.012758
      f0      :     0.001149  f :     0.016192
      f+1     :     0.001158
      f-1     :     0.006461
      f+2     :     0.002655
      f-2     :     0.003418
      f+3     :     0.000573
      f-3     :     0.000778
 86 H s       :     0.604964  s :     0.604964
      pz      :     0.164800  p :     0.453402
      px      :     0.141563
      py      :     0.147040
      dz2     :     0.023801  d :     0.096630
      dxz     :     0.020077
      dyz     :     0.023151
      dx2y2   :     0.015165
      dxy     :     0.014436
 87 H s       :     0.633023  s :     0.633023
      pz      :     0.134334  p :     0.384710
      px      :     0.112022
      py      :     0.138354
      dz2     :     0.028410  d :     0.102275
      dxz     :     0.024518
      dyz     :     0.028826
      dx2y2   :     0.009590
      dxy     :     0.010932
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353 Q 
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358 Q 
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364 Q 
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366 Q 
367 Q 
368 Q 
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370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
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380 Q 
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383 Q 
384 Q 
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388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
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395 Q 
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397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
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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 


                      *****************************
                      * 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      6.1887     6.0000    -0.1887     3.7629     3.7629     0.0000
  1 H      0.8412     1.0000     0.1588     0.9711     0.9711     0.0000
  2 H      0.7941     1.0000     0.2059     0.9606     0.9606     0.0000
  3 C      6.2172     6.0000    -0.2172     3.7850     3.7850     0.0000
  4 H      0.8964     1.0000     0.1036     1.0159     1.0159     0.0000
  5 H      0.8224     1.0000     0.1776     0.9776     0.9776     0.0000
  6 C      5.9527     6.0000     0.0473     3.5377     3.5377     0.0000
  7 H      0.9284     1.0000     0.0716     1.0490     1.0490    -0.0000
  8 H      0.7817     1.0000     0.2183     0.9338     0.9338    -0.0000
  9 C      6.2571     6.0000    -0.2571     3.7270     3.7270    -0.0000
 10 H      0.8566     1.0000     0.1434     1.0049     1.0049    -0.0000
 11 H      0.7872     1.0000     0.2128     0.9445     0.9445    -0.0000
 12 O      8.5871     8.0000    -0.5871     1.9221     1.9221    -0.0000
 13 H      0.7794     1.0000     0.2206     0.9927     0.9927     0.0000
 14 O      8.5567     8.0000    -0.5567     1.9243     1.9243     0.0000
 15 H      0.7620     1.0000     0.2380     0.9732     0.9732     0.0000
 16 O      8.5739     8.0000    -0.5739     2.0068     2.0068    -0.0000
 17 H      0.7250     1.0000     0.2750     0.9727     0.9727    -0.0000
 18 H      0.7356     1.0000     0.2644     0.9400     0.9400    -0.0000
 19 O      8.6390     8.0000    -0.6390     1.9742     1.9742     0.0000
 20 H      0.7094     1.0000     0.2906     0.9565     0.9565     0.0000
 21 H      0.6919     1.0000     0.3081     0.8999     0.8999     0.0000
 22 O      8.5838     8.0000    -0.5838     1.9264     1.9264     0.0000
 23 H      0.7543     1.0000     0.2457     0.9838     0.9838    -0.0000
 24 H      0.6681     1.0000     0.3319     0.9020     0.9020     0.0000
 25 O      8.5886     8.0000    -0.5886     1.8509     1.8509     0.0000
 26 H      0.7350     1.0000     0.2650     0.9796     0.9796    -0.0000
 27 H      0.7425     1.0000     0.2575     0.9914     0.9914     0.0000
 28 O      8.5750     8.0000    -0.5750     2.1233     2.1233     0.0000
 29 H      0.7100     1.0000     0.2900     0.9397     0.9397    -0.0000
 30 H      0.7343     1.0000     0.2657     0.9690     0.9690    -0.0000
 31 O      8.5692     8.0000    -0.5692     1.8553     1.8553     0.0000
 32 H      0.7487     1.0000     0.2513     0.9762     0.9762     0.0000
 33 H      0.6853     1.0000     0.3147     0.9308     0.9308     0.0000
 34 O      8.5157     8.0000    -0.5157     1.9356     1.9356    -0.0000
 35 H      0.7259     1.0000     0.2741     0.9574     0.9574    -0.0000
 36 H      0.7260     1.0000     0.2740     0.9718     0.9718     0.0000
 37 O      8.5069     8.0000    -0.5069     1.9314     1.9314    -0.0000
 38 H      0.6883     1.0000     0.3117     0.9655     0.9655    -0.0000
 39 H      0.7796     1.0000     0.2204     1.0087     1.0087     0.0000
 40 O      8.5738     8.0000    -0.5738     1.8297     1.8297    -0.0000
 41 H      0.7472     1.0000     0.2528     0.9882     0.9882     0.0000
 42 H      0.7155     1.0000     0.2845     0.9988     0.9988    -0.0000
 43 O      8.5322     8.0000    -0.5322     1.8563     1.8563     0.0000
 44 H      0.7080     1.0000     0.2920     0.9501     0.9501    -0.0000
 45 H      0.7646     1.0000     0.2354     1.0038     1.0038    -0.0000
 46 O      8.4526     8.0000    -0.4526     1.9089     1.9089    -0.0000
 47 H      0.8198     1.0000     0.1802     1.0222     1.0222     0.0000
 48 H      0.7190     1.0000     0.2810     0.9615     0.9615    -0.0000
 49 O      8.4891     8.0000    -0.4891     1.9751     1.9751     0.0000
 50 H      0.7049     1.0000     0.2951     0.9525     0.9525     0.0000
 51 H      0.8031     1.0000     0.1969     1.0217     1.0217     0.0000
 52 O      8.6442     8.0000    -0.6442     1.8740     1.8740    -0.0000
 53 H      0.6798     1.0000     0.3202     0.9503     0.9503     0.0000
 54 H      0.6662     1.0000     0.3338     0.9333     0.9333     0.0000
 55 O      8.4989     8.0000    -0.4989     1.9011     1.9011    -0.0000
 56 H      0.7471     1.0000     0.2529     0.9691     0.9691     0.0000
 57 H      0.7532     1.0000     0.2468     0.9991     0.9991    -0.0000
 58 O      8.5717     8.0000    -0.5717     1.8682     1.8682    -0.0000
 59 H      0.7053     1.0000     0.2947     0.9373     0.9373    -0.0000
 60 H      0.7070     1.0000     0.2930     0.9751     0.9751    -0.0000
 61 O      8.6085     8.0000    -0.6085     1.9209     1.9209    -0.0000
 62 H      0.7325     1.0000     0.2675     0.9431     0.9431     0.0000
 63 H      0.6219     1.0000     0.3781     0.8805     0.8805    -0.0000
 64 O      8.4297     8.0000    -0.4297     2.0079     2.0079     0.0000
 65 H      0.7836     1.0000     0.2164     0.9999     0.9999     0.0000
 66 H      0.7481     1.0000     0.2519     0.9815     0.9815     0.0000
 67 O      8.5887     8.0000    -0.5887     1.9342     1.9342     0.0000
 68 H      0.6958     1.0000     0.3042     0.9428     0.9428    -0.0000
 69 H      0.6832     1.0000     0.3168     0.9439     0.9439    -0.0000
 70 O      8.5659     8.0000    -0.5659     1.9048     1.9048    -0.0000
 71 H      0.7643     1.0000     0.2357     1.0224     1.0224     0.0000
 72 H      0.6715     1.0000     0.3285     0.9001     0.9001    -0.0000
 73 O      8.5555     8.0000    -0.5555     1.8076     1.8076    -0.0000
 74 H      0.6624     1.0000     0.3376     0.9198     0.9198     0.0000
 75 H      0.7580     1.0000     0.2420     0.9661     0.9661    -0.0000
 76 O      8.5395     8.0000    -0.5395     1.8687     1.8687    -0.0000
 77 H      0.7415     1.0000     0.2585     1.0017     1.0017    -0.0000
 78 H      0.7237     1.0000     0.2763     0.9739     0.9739    -0.0000
 79 O      8.5428     8.0000    -0.5428     1.8830     1.8830     0.0000
 80 H      0.7528     1.0000     0.2472     0.9611     0.9611     0.0000
 81 H      0.6933     1.0000     0.3067     0.9488     0.9488     0.0000
 82 O      8.6035     8.0000    -0.6035     1.8423     1.8423    -0.0000
 83 H      0.6946     1.0000     0.3054     0.9122     0.9122     0.0000
 84 H      0.7070     1.0000     0.2930     0.9697     0.9697     0.0000
 85 O      8.6006     8.0000    -0.6006     1.8797     1.8797    -0.0000
 86 H      0.6791     1.0000     0.3209     0.9040     0.9040     0.0000
 87 H      0.7280     1.0000     0.2720     0.9554     0.9554     0.0000
 88 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 89 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 90 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
 91 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 92 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 93 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
 94 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 95 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 96 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
 97 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 98 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 99 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
100 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
101 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
102 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
103 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
104 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
105 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
106 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
107 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
108 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
109 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
110 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
111 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
133 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
134 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
135 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
136 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
137 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
138 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
139 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
140 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
141 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
142 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
143 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
144 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
145 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
146 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
147 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
148 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
149 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
150 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
151 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
152 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
153 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
154 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
155 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
156 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
157 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
158 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
159 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
160 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
161 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
162 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
163 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
164 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
165 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
166 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
167 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
168 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
169 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
170 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
171 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
172 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
173 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
174 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
175 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
176 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
177 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
178 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
179 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
180 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
181 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
182 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
183 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
184 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
185 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
186 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
187 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
188 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
189 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
190 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
191 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
192 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
193 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
194 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
195 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
196 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
197 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
198 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
199 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
200 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
201 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
202 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
203 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
204 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
205 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
206 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
207 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
208 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
209 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
210 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
211 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
212 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
213 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
214 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
215 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
216 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
217 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
218 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
219 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
220 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
221 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
222 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
223 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
224 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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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

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0134 B(  0-C ,  2-H ) :   0.9654 B(  0-C ,  3-C ) :   0.8582 
B(  0-C , 14-O ) :   0.8903 B(  3-C ,  4-H ) :   1.0394 B(  3-C ,  5-H ) :   0.9618 
B(  3-C ,  6-C ) :   0.8558 B(  6-C ,  7-H ) :   1.0205 B(  6-C ,  8-H ) :   0.9303 
B(  6-C ,  9-C ) :   0.7765 B(  9-C , 10-H ) :   1.0096 B(  9-C , 11-H ) :   0.9895 
B(  9-C , 12-O ) :   0.8301 B( 12-O , 13-H ) :   0.9631 B( 14-O , 15-H ) :   0.9528 
B( 16-O , 17-H ) :   0.9242 B( 16-O , 18-H ) :   0.9166 B( 19-O , 20-H ) :   0.9326 
B( 19-O , 21-H ) :   0.8821 B( 22-O , 23-H ) :   0.9628 B( 22-O , 24-H ) :   0.8627 
B( 25-O , 26-H ) :   0.9049 B( 25-O , 27-H ) :   0.9263 B( 28-O , 29-H ) :   0.9290 
B( 28-O , 30-H ) :   0.9579 B( 31-O , 32-H ) :   0.9323 B( 31-O , 33-H ) :   0.9209 
B( 34-O , 35-H ) :   0.9341 B( 34-O , 36-H ) :   0.9558 B( 37-O , 38-H ) :   0.9046 
B( 37-O , 39-H ) :   0.9958 B( 40-O , 41-H ) :   0.9143 B( 40-O , 42-H ) :   0.9309 
B( 43-O , 44-H ) :   0.9377 B( 43-O , 45-H ) :   0.9008 B( 46-O , 47-H ) :   0.9483 
B( 46-O , 48-H ) :   0.9522 B( 49-O , 50-H ) :   0.8986 B( 49-O , 51-H ) :   1.0061 
B( 52-O , 53-H ) :   0.9442 B( 52-O , 54-H ) :   0.9267 B( 55-O , 56-H ) :   0.9577 
B( 55-O , 57-H ) :   0.9260 B( 58-O , 59-H ) :   0.9271 B( 58-O , 60-H ) :   0.8657 
B( 61-O , 62-H ) :   0.9395 B( 61-O , 63-H ) :   0.8880 B( 64-O , 65-H ) :   0.9855 
B( 64-O , 66-H ) :   0.9735 B( 67-O , 68-H ) :   0.9300 B( 67-O , 69-H ) :   0.9336 
B( 70-O , 71-H ) :   0.9902 B( 70-O , 72-H ) :   0.8428 B( 73-O , 74-H ) :   0.8968 
B( 73-O , 75-H ) :   0.9048 B( 76-O , 77-H ) :   0.9158 B( 76-O , 78-H ) :   0.9548 
B( 79-O , 80-H ) :   0.9426 B( 79-O , 81-H ) :   0.9398 B( 82-O , 83-H ) :   0.9027 
B( 82-O , 84-H ) :   0.9115 B( 85-O , 86-H ) :   0.8601 B( 85-O , 87-H ) :   0.9456 


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

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

Total SCF time: 0 days 0 hours 6 min 52 sec 

Total time                  ....     412.128 sec
Sum of individual times     ....     399.490 sec  ( 96.9%)

Fock matrix formation       ....     352.362 sec  ( 85.5%)
  Split-RI-J                ....      30.518 sec  (  8.7% of F)
  Chain of spheres X        ....     293.487 sec  ( 83.3% of F)
  XC integration            ....      22.824 sec  (  6.5% of F)
    Basis function eval.    ....       4.443 sec  ( 19.5% of XC)
    Density eval.           ....       8.990 sec  ( 39.4% of XC)
    XC-Functional eval.     ....       0.247 sec  (  1.1% of XC)
    XC-Potential eval.      ....       6.331 sec  ( 27.7% of XC)
Diagonalization             ....       7.582 sec  (  1.8%)
Density matrix formation    ....       1.333 sec  (  0.3%)
Population analysis         ....       2.265 sec  (  0.5%)
Initial guess               ....       3.795 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       8.224 sec  (  2.0%)
SOSCF solution              ....       7.632 sec  (  1.9%)
Grid generation             ....      16.298 sec  (  4.0%)

Maximum memory used throughout the entire SCF-calculation: 781.4 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2308.214161529459
-------------------------   --------------------



           ************************************************************
           *        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                  ...  598
Basis set dimensions             ... 2192
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 ( 19.0 sec)
RI-J gradient            (SHARK) ... done (  7.0 sec)
COSX-gradient                    ... done ( 76.4 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1530 FIXED CARTESIAN COORDINATES
   1   C   :   -0.036759912    0.002078756   -0.021593330
   2   H   :    0.030482883   -0.005035558   -0.007854693
   3   H   :   -0.000217903   -0.005421777    0.010323859
   4   C   :   -0.002842530   -0.023766108    0.022883512
   5   H   :   -0.002827780    0.009681777   -0.006298927
   6   H   :    0.013781905    0.018463852   -0.009121643
   7   C   :   -0.010740761   -0.034376923    0.009526968
   8   H   :    0.019249489    0.018612503   -0.002039518
   9   H   :   -0.003491005    0.019653597   -0.001188090
  10   C   :   -0.017196073   -0.042084429   -0.008630660
  11   H   :    0.008918482    0.022573485   -0.009660612
  12   H   :    0.003948613   -0.003234212    0.000832423
  13   O   :   -0.000380271    0.008454901    0.012929207
  14   H   :   -0.010510112    0.008031988    0.014360307
  15   O   :   -0.002350342    0.001228710   -0.019226124
  16   H   :   -0.005023253   -0.000340778    0.004262478
  17   O   :    0.017683337    0.008198898    0.001721622
  18   H   :   -0.010687043    0.002345630    0.000340042
  19   H   :    0.004096169   -0.009704539    0.001687851
  20   O   :    0.014578475    0.013709667    0.010911016
  21   H   :   -0.012124237   -0.013034804   -0.016585409
  22   H   :    0.007144043    0.007142581    0.010085518
  23   O   :    0.005409726    0.029094460   -0.015260619
  24   H   :   -0.006890452   -0.023612378    0.011560367
  25   H   :   -0.003386234    0.000834476    0.005514352
  26   O   :    0.023059902   -0.006530937    0.015764025
  27   H   :   -0.017997571    0.014175297   -0.011109348
  28   H   :   -0.003556590    0.000659696    0.000622899
  29   O   :    0.016636482   -0.002407334    0.024248198
  30   H   :   -0.002713478    0.001934139   -0.002019381
  31   H   :   -0.013279382   -0.005282117   -0.010332989
  32   O   :   -0.018177264    0.034420679    0.047967243
  33   H   :    0.007380235   -0.011880970   -0.034307566
  34   H   :    0.005030533   -0.010822801   -0.009347215
  35   O   :    0.008206188   -0.008488950   -0.009318495
  36   H   :   -0.002624608    0.012102619    0.008790873
  37   H   :   -0.008583650   -0.008651278    0.008848452
  38   O   :   -0.045316840    0.004788123   -0.023058924
  39   H   :    0.027253730    0.020749916    0.007146658
  40   H   :    0.023224965   -0.013859761    0.008082830
  41   O   :    0.029281979   -0.022540420    0.013867533
  42   H   :   -0.029311986    0.015541662   -0.007772419
  43   H   :   -0.000371197    0.004529077    0.000621438
  44   O   :    0.025333889   -0.027168335   -0.004732452
  45   H   :    0.006838139    0.008568775    0.004243410
  46   H   :   -0.018999289    0.017315745    0.002660072
  47   O   :    0.000177688   -0.024798568   -0.023684342
  48   H   :    0.007173350    0.011708295    0.012288181
  49   H   :   -0.007413955    0.004107426    0.008177874
  50   O   :   -0.031233901    0.007812133   -0.011895973
  51   H   :    0.003979176   -0.014165915    0.001067896
  52   H   :    0.021522356    0.008408125   -0.000607599
  53   O   :   -0.008660959    0.003259516   -0.000780782
  54   H   :    0.016272935    0.003060071   -0.005394345
  55   H   :   -0.006437965    0.001376803    0.001132413
  56   O   :    0.009143568    0.033568425   -0.009654063
  57   H   :   -0.002095943   -0.036756342   -0.008916550
  58   H   :   -0.004081351    0.005489729   -0.004248877
  59   O   :   -0.006425178   -0.000702409    0.007597637
  60   H   :    0.004603173    0.016548624    0.007043598
  61   H   :   -0.004941899   -0.006959114   -0.002886449
  62   O   :   -0.018778935   -0.032437543    0.013657134
  63   H   :   -0.007806357    0.013272344    0.002993332
  64   H   :    0.013906487    0.006635090   -0.017385419
  65   O   :    0.054125772   -0.002084861    0.011913910
  66   H   :    0.004072678   -0.001924627    0.000562649
  67   H   :   -0.055544967    0.003103226   -0.020525343
  68   O   :   -0.006187528    0.018555471   -0.037259310
  69   H   :   -0.011750686    0.005568823    0.024424528
  70   H   :    0.001471611   -0.019494739    0.016101155
  71   O   :   -0.012272413    0.022367458    0.021563030
  72   H   :    0.012714425   -0.005928479   -0.003479005
  73   H   :    0.006058052   -0.020622261    0.002080198
  74   O   :    0.018607386    0.025152558    0.016760423
  75   H   :   -0.003290771   -0.027853448   -0.008966189
  76   H   :   -0.014537764   -0.007327717    0.009820623
  77   O   :   -0.025763052   -0.000131992    0.030505824
  78   H   :    0.024050758    0.006232012   -0.002096686
  79   H   :    0.015268292   -0.005234404   -0.028477832
  80   O   :   -0.011237975   -0.058500200    0.021430087
  81   H   :    0.022918142    0.049587463   -0.008517343
  82   H   :   -0.007061305    0.009188128   -0.010824320
  83   O   :    0.010831425    0.008286338   -0.047153874
  84   H   :   -0.013991296   -0.004543251    0.054004375
  85   H   :   -0.000306944   -0.001454727    0.005822289
  86   O   :    0.005927650   -0.016266129    0.007238904
  87   H   :   -0.000022508    0.002169077   -0.004230567
  88   H   :   -0.000964453    0.013501859   -0.006582648
  89   Q   :    0.243001998   -0.016581304   -0.108273428
  90   Q   :   -0.230671540   -0.096396421   -0.092943056
  91   Q   :   -0.009651342    0.103362829    0.189915824
  92   Q   :    0.277641595   -0.013099699    0.119689411
  93   Q   :   -0.011770888    0.107966742   -0.240262859
  94   Q   :   -0.262055463   -0.108398238    0.123154182
  95   Q   :    0.263735193    0.006239689   -0.135436596
  96   Q   :   -0.046187332    0.093325687    0.255157538
  97   Q   :   -0.218438293   -0.100968005   -0.125060560
  98   Q   :    0.137084803    0.231521896   -0.035403835
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 378   Q   :   -0.160233933   -0.204895778   -0.119302722
 379   Q   :   -0.163404918    0.238877647    0.133866930
 380   Q   :    0.288560950    0.023673533   -0.058917971
 381   Q   :   -0.133437044   -0.239663141    0.049553752
 382   Q   :   -0.152920711    0.214977298    0.011166187
 383   Q   :    0.213828538    0.020075734    0.243975137
 384   Q   :   -0.321350913    0.014364154    0.068688271
 385   Q   :    0.105464240   -0.028161182   -0.312151645
 386   Q   :   -0.057612368    0.246939938    0.003224019
 387   Q   :    0.143816734   -0.149570464    0.163312758
 388   Q   :   -0.078785319   -0.104001752   -0.168092854
 389   Q   :   -0.089696384    0.225299306   -0.189591937
 390   Q   :   -0.133737953   -0.290725722   -0.022754522
 391   Q   :    0.215516399    0.070950734    0.214496342
 392   Q   :   -0.126572021   -0.220942780    0.145527510
 393   Q   :   -0.129856761    0.231600840   -0.050916760
 394   Q   :    0.248310354    0.000763446   -0.095129330
 395   Q   :   -0.153676679   -0.156085106   -0.231789938
 396   Q   :    0.157596467    0.249710919   -0.087816284
 397   Q   :   -0.004357980   -0.098484874    0.316818544
 398   Q   :   -0.226416588   -0.199322297   -0.071336633
 399   Q   :    0.105681746    0.040488995    0.262885900
 400   Q   :    0.118101634    0.159422032   -0.186061230
 401   Q   :   -0.243128138    0.063594206   -0.149359249
 402   Q   :    0.090510972    0.110125255    0.225031720
 403   Q   :    0.152565232   -0.176646047   -0.081118083
 404   Q   :   -0.133430064   -0.236028903   -0.124135011
 405   Q   :   -0.073576133    0.273345047   -0.066125723
 406   Q   :    0.202524682   -0.033043067    0.181165510
 407   Q   :   -0.053496549    0.024423039   -0.271606911
 408   Q   :    0.071090138    0.251777201    0.169685192
 409   Q   :   -0.009286885   -0.275884463    0.109091925
 410   Q   :   -0.213332499   -0.014991081    0.259626119
 411   Q   :    0.279909909   -0.045495707    0.079535484
 412   Q   :   -0.066379908    0.061919358   -0.337299525
 413   Q   :   -0.198700067   -0.005844779   -0.232086440
 414   Q   :   -0.046387877    0.189448016    0.216476272
 415   Q   :    0.246143397   -0.184991151    0.020521823
 416   Q   :    0.083769334    0.299870680   -0.069780749
 417   Q   :   -0.090763793   -0.160258169   -0.216678949
 418   Q   :   -0.000070157   -0.132044942    0.293361771
 419   Q   :   -0.115109425    0.109043563    0.230265353
 420   Q   :   -0.119533636   -0.175804783   -0.210014168
 421   Q   :    0.240617917    0.058638945   -0.022599130
 422   Q   :    0.250224516    0.158232380   -0.013291556
 423   Q   :   -0.201252940    0.054838574    0.132754789
 424   Q   :   -0.040502770   -0.218558579   -0.121828719
 425   Q   :   -0.073381323   -0.264215524    0.084819627
 426   Q   :    0.103599873    0.051774083   -0.247218560
 427   Q   :   -0.026493317    0.211936639    0.160008864
 428   Q   :   -0.244948351    0.033672289   -0.154844177
 429   Q   :    0.239058154   -0.030371847   -0.107444679
 430   Q   :   -0.001207835    0.010220910    0.256748309
 431   Q   :   -0.241658177   -0.094826831    0.040262997
 432   Q   :    0.186008072    0.105628602    0.178254837
 433   Q   :    0.058750091   -0.009179002   -0.216250977
 434   Q   :    0.183695509    0.072079053    0.164359048
 435   Q   :   -0.251578352   -0.126142785    0.035587442
 436   Q   :    0.070328507    0.052908791   -0.193166338
 437   Q   :   -0.126366375    0.023979714    0.255999283
 438   Q   :    0.263880781   -0.129905747   -0.039945246
 439   Q   :   -0.129019444    0.109216668   -0.219882393
 440   Q   :   -0.183520856   -0.153820176   -0.144772122
 441   Q   :    0.129645161   -0.066941507    0.249303172
 442   Q   :    0.052197838    0.217798502   -0.116165864
 443   Q   :   -0.015973269    0.263410908    0.147431419
 444   Q   :    0.268664936   -0.103090380   -0.092305794
 445   Q   :   -0.254824227   -0.156989626   -0.061852670
 446   Q   :    0.252921745    0.043160814   -0.159436370
 447   Q   :   -0.062774008   -0.217100048    0.160994771
 448   Q   :   -0.187496302    0.172777622   -0.007612842
 449   Q   :    0.192692574    0.060937309   -0.209153501
 450   Q   :   -0.031116767    0.161712490    0.228327683
 451   Q   :   -0.152319739   -0.224902504   -0.021592924
 452   Q   :   -0.000654829   -0.251657946    0.063456723
 453   Q   :   -0.181275747    0.135333867   -0.069106527
 454   Q   :    0.187900020    0.105641664   -0.000115996
 455   Q   :    0.040563160   -0.147846469   -0.254801731
 456   Q   :   -0.235684949   -0.037517915    0.173133050
 457   Q   :    0.193681750    0.184489473    0.078898752
 458   Q   :   -0.053766781   -0.134856088    0.204830107
 459   Q   :   -0.152633885    0.217523548   -0.113403851
 460   Q   :    0.211831467   -0.063433611   -0.102829437
 461   Q   :    0.231133159   -0.139449658   -0.045218525
 462   Q   :   -0.152201452   -0.012268248    0.195590967
 463   Q   :   -0.082307532    0.150517146   -0.150953219
 464   Q   :   -0.127610959    0.240313142    0.065271518
 465   Q   :   -0.069569036   -0.216922595    0.051471253
 466   Q   :    0.194614407   -0.008765519   -0.131675789
 467   Q   :    0.186922035    0.139064153   -0.161949978
 468   Q   :   -0.255860871   -0.066563049   -0.075264210
 469   Q   :    0.063121630   -0.076129945    0.237292424
 470   Q   :   -0.094683087    0.242418599    0.112364905
 471   Q   :    0.031231576   -0.061208962   -0.269235246
 472   Q   :    0.058140086   -0.187283684    0.150040890
 473   Q   :    0.247508720   -0.154143412   -0.062111082
 474   Q   :   -0.228611665   -0.075772862    0.123775295
 475   Q   :   -0.017257192    0.229145527   -0.056040614
 476   Q   :    0.151319170    0.234895693    0.102504671
 477   Q   :    0.158131974   -0.211885235   -0.188679491
 478   Q   :   -0.305803391   -0.024909268    0.081334978
 479   Q   :   -0.234960645    0.185650312   -0.093970255
 480   Q   :    0.175701814   -0.135747244   -0.190601961
 481   Q   :    0.061255224   -0.048484022    0.287659429
 482   Q   :   -0.063282582   -0.279812350   -0.033303245
 483   Q   :    0.138823072    0.114279157    0.222082020
 484   Q   :   -0.068983145    0.173290143   -0.196674467
 485   Q   :   -0.268110963    0.124869964    0.027441139
 486   Q   :    0.123463243   -0.131368679    0.182330517
 487   Q   :    0.144556789    0.015070445   -0.205319094
 488   Q   :   -0.236697589   -0.081646752   -0.040741164
 489   Q   :    0.053441868    0.058105429    0.249887908
 490   Q   :    0.186204223    0.015530907   -0.206756055
 491   Q   :    0.034963279    0.127358811    0.179495103
 492   Q   :    0.036926449    0.034671437   -0.256964781
 493   Q   :   -0.071159111   -0.165651728    0.075162942
 494   Q   :    0.137190695    0.193939704    0.108573080
 495   Q   :   -0.009617005   -0.270132182    0.086019000
 496   Q   :   -0.127360511    0.087014103   -0.190720064
 497   Q   :   -0.217374289   -0.049459586    0.205039959
 498   Q   :   -0.022673397    0.201811097   -0.177971809
 499   Q   :    0.231380432   -0.161255275   -0.025270259
 500   Q   :   -0.215504261   -0.184447797    0.078948083
 501   Q   :    0.035372892    0.268731489   -0.040895731
 502   Q   :    0.177218727   -0.085817554   -0.020698605
 503   Q   :   -0.290533646   -0.022052215    0.019386807
 504   Q   :    0.144842585   -0.188671516   -0.115845925
 505   Q   :    0.135868903    0.205316643    0.113894258
 506   Q   :   -0.276310459    0.007017069   -0.079362153
 507   Q   :    0.115974102   -0.216725918    0.132753844
 508   Q   :    0.167971010    0.210002020   -0.057514792
 509   Q   :   -0.202162277   -0.166106200   -0.069971449
 510   Q   :   -0.018958839    0.249230001    0.186808162
 511   Q   :    0.216387608   -0.085893123   -0.105143846
 512   Q   :   -0.026746806    0.240949994    0.129180304
 513   Q   :    0.004663724   -0.261935838    0.132855619
 514   Q   :    0.017390781    0.014178258   -0.270160348
 515   Q   :    0.105058865   -0.163063899    0.157587921
 516   Q   :   -0.024932864   -0.044941893   -0.287648101
 517   Q   :   -0.076061380    0.202034324    0.131275783
 518   Q   :    0.095799500    0.181990500   -0.185390580
 519   Q   :    0.150144582   -0.109897978    0.210194465
 520   Q   :   -0.243156855   -0.075126861   -0.032079534
 521   Q   :    0.273064592    0.127423801    0.026217355
 522   Q   :   -0.228306304    0.065965416    0.141311404
 523   Q   :   -0.040515688   -0.190008889   -0.172671186
 524   Q   :    0.011999901   -0.270617002    0.000444828
 525   Q   :    0.133398567    0.199332318    0.105659695
 526   Q   :   -0.156465141    0.072334939   -0.095394676
 527   Q   :   -0.072555914   -0.228032047    0.015426781
 528   Q   :    0.227892230    0.114883940    0.018795448
 529   Q   :   -0.155463967    0.118093856   -0.029686370
 530   Q   :    0.172618029    0.189606629    0.073484347
 531   Q   :   -0.274199761    0.008985536   -0.081326295
 532   Q   :    0.106403233   -0.197743695    0.009205210
 533   Q   :   -0.184001790   -0.190404545   -0.129280412
 534   Q   :    0.151684992    0.202841279   -0.149745122
 535   Q   :    0.031763060   -0.017997053    0.283253622
 536   Q   :    0.062137933   -0.241566599    0.080849293
 537   Q   :    0.058747703    0.100918729   -0.233947696
 538   Q   :   -0.111784861    0.139048766    0.151099412
 539   Q   :    0.285405210   -0.011560332    0.132882261
 540   Q   :   -0.013679335   -0.167440938   -0.270976112
 541   Q   :   -0.269491100    0.166109578    0.138004180
 542   Q   :   -0.132503833   -0.265681189   -0.028986895
 543   Q   :    0.091530956    0.112356895    0.255221231
 544   Q   :    0.043542851    0.154341853   -0.221894678
 545   Q   :   -0.080671098   -0.096962073    0.319076552
 546   Q   :    0.285434835    0.111424963   -0.046021409
 547   Q   :   -0.210151865   -0.018130548   -0.268931314
 548   Q   :    0.185278435   -0.190988921   -0.088158215
 549   Q   :   -0.022210233    0.284760695   -0.094906709
 550   Q   :   -0.167192071   -0.089986916    0.180761471
 551   Q   :   -0.047535797   -0.039846790    0.279211282
 552   Q   :    0.201394317   -0.154121353   -0.169365234
 553   Q   :   -0.155915221    0.200468927   -0.102132957
 554   Q   :   -0.141694616   -0.106356234   -0.174570049
 555   Q   :    0.183474858   -0.131502622    0.165076502
 556   Q   :   -0.050618820    0.232913931    0.019886749
 557   Q   :   -0.191788827    0.182640967    0.074674128
 558   Q   :    0.118679452    0.008022772   -0.208740983
 559   Q   :    0.060148747   -0.188651961    0.132880602
 560   Q   :    0.208415620    0.058363034    0.198099049
 561   Q   :    0.069151065   -0.030839733   -0.305148323
 562   Q   :   -0.268092988   -0.024571817    0.102843750
 563   Q   :   -0.240957970   -0.086302765   -0.124932394
 564   Q   :    0.066133509    0.241150773    0.122403599
 565   Q   :    0.173733397   -0.151096519    0.004382278
 566   Q   :   -0.206806338   -0.044438906    0.151637064
 567   Q   :    0.280034786   -0.043110644    0.043748032
 568   Q   :   -0.066164623    0.083368385   -0.201610876
 569   Q   :    0.031344793    0.238900320   -0.108188133
 570   Q   :   -0.030650801   -0.072974224    0.254502427
 571   Q   :   -0.007607635   -0.169852051   -0.152170039
 572   Q   :    0.181924396    0.076161931   -0.236195363
 573   Q   :   -0.131067326   -0.274438408    0.019014083
 574   Q   :   -0.042780806    0.190280798    0.226134321
 575   Q   :    0.209109921   -0.200104965   -0.012168520
 576   Q   :   -0.087716388    0.088520000    0.250642166
 577   Q   :   -0.121338680    0.098951362   -0.243501907
 578   Q   :    0.186788423   -0.188602253   -0.060194723
 579   Q   :   -0.042436256    0.103920981    0.242570373
 580   Q   :   -0.131867167    0.089952723   -0.180075431
 581   Q   :   -0.164438136   -0.149729560    0.201340973
 582   Q   :    0.049128439   -0.118741552   -0.217055427
 583   Q   :    0.105127813    0.276436748    0.035051497
 584   Q   :    0.164080309   -0.195586632   -0.004595584
 585   Q   :    0.027321790    0.246578283   -0.147360395
 586   Q   :   -0.187064660   -0.056671774    0.141428202
 587   Q   :   -0.215104403   -0.117067646   -0.180981091
 588   Q   :    0.071700093   -0.138210246    0.279743323
 589   Q   :    0.143730872    0.251867146   -0.094762546
 590   Q   :    0.287366916    0.065327672    0.007972997
 591   Q   :   -0.156290284   -0.073005642    0.202386576
 592   Q   :   -0.135476105    0.015302882   -0.213745703
 593   Q   :   -0.163946330   -0.044638642   -0.221267143
 594   Q   :    0.079200100    0.260002209    0.098351835
 595   Q   :    0.086468611   -0.204958420    0.110902353
 596   Q   :    0.187931001   -0.114691770    0.181684319
 597   Q   :   -0.268023181   -0.002284411    0.038459247
 598   Q   :    0.078801876    0.124981529   -0.228762322

Difference to translation invariance:
           :   -0.0005759440   -0.0004344958    0.0000615972

Difference to rotation invariance:
           :    0.0107417802   -0.0120996825    0.0102411949

Norm of the cartesian gradient     ...    6.2740325258
RMS gradient                       ...    0.1481274500
MAX gradient                       ...    0.3372995249

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

Total SCF gradient time            ...      128.673 sec

One electron gradient       ....      19.006 sec  ( 14.8%)
RI-J Coulomb gradient       ....       7.043 sec  (  5.5%)
COSX gradient               ....      76.448 sec  ( 59.4%)
XC gradient                 ....      11.607 sec  (  9.0%)

Maximum memory used throughout the entire SCFGRAD-calculation: 566.5 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                                         ... final028.orca.gbw
Electron density                                ... final028.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (18.088046, 21.685616 19.332855)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.96372      -1.26012       0.75649
Nuclear contribution   :      9.79953      -6.53916      10.32041
                        -----------------------------------------
Total Dipole Moment    :      8.83581      -7.79928      11.07691
                        -----------------------------------------
Magnitude (a.u.)       :     16.17400
Magnitude (Debye)      :     41.11104



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002714     0.001776     0.001422 
Rotational constants in MHz :    81.348804    53.239765    42.621311 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -3.113306    15.608866    -2.875558 
x,y,z [Debye]:    -7.913395    39.674585    -7.309086 

 

Timings for individual modules:

Sum of individual times         ...      560.690 sec (=   9.345 min)
GTO integral calculation        ...       10.823 sec (=   0.180 min)   1.9 %
SCF iterations                  ...      416.746 sec (=   6.946 min)  74.3 %
SCF Gradient evaluation         ...      133.121 sec (=   2.219 min)  23.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 9 minutes 27 seconds 723 msec
