
                                 *****************
                                 * 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 = final050.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  11.58  13.18  11.28  #1
| 28>   H  10.97  13.63  10.45  #2
| 29>   H  12.52  13.73  11.36  #3
| 30>   C  11.83  11.71  11.12  #4
| 31>   H  12.32  11.45  10.22  #5
| 32>   H  12.52  11.33  11.9  #6
| 33>   C  10.54  10.82  11.23  #7
| 34>   H  9.59  11.41  11.14  #8
| 35>   H  10.52  10.5  12.28  #9
| 36>   C  10.43  9.67  10.33  #10
| 37>   H  11.37  9.11  10.5  #11
| 38>   H  10.33  9.77  9.26  #12
| 39>   O  9.38  8.86  10.75  #13
| 40>   H  9.26  8.06  10.24  #14
| 41>   O  10.93  13.43  12.52  #15
| 42>   H  9.97  13.53  12.37  #16
| 43>   O  12.06  9.33  14.09  #17
| 44>   H  11.88  8.68  13.38  #18
| 45>   H  12.38  8.71  14.75  #19
| 46>   O  8.1  13.96  11.67  #20
| 47>   H  7.47  13.79  10.94  #21
| 48>   H  8.4  14.93  11.49  #22
| 49>   O  13.8  11.71  7.87  #23
| 50>   H  12.87  12.1  7.65  #24
| 51>   H  13.74  11.05  8.6  #25
| 52>   O  12.79  15.3  13.5  #26
| 53>   H  13.65  15.01  13.08  #27
| 54>   H  12.17  14.64  13.25  #28
| 55>   O  14.53  9.94  10.16  #29
| 56>   H  15.1  10.66  10.51  #30
| 57>   H  15.03  9.57  9.44  #31
| 58>   O  12.75  17.77  11.93  #32
| 59>   H  12.88  16.87  12.43  #33
| 60>   H  13.66  18.06  11.82  #34
| 61>   O  14.65  14.18  7.47  #35
| 62>   H  14.39  14.28  6.6  #36
| 63>   H  14.35  13.25  7.65  #37
| 64>   O  7.81  8.83  13.22  #38
| 65>   H  8.33  8.93  12.4  #39
| 66>   H  8.25  9.05  14.05  #40
| 67>   O  9.22  6.6  9.16  #41
| 68>   H  9.79  5.92  9.61  #42
| 69>   H  8.39  6.17  9.11  #43
| 70>   O  7.56  14.71  7.99  #44
| 71>   H  8.22  15.42  8.28  #45
| 72>   H  6.9  14.63  8.7  #46
| 73>   O  11.82  9.57  6.32  #47
| 74>   H  11.1  9.87  5.79  #48
| 75>   H  11.63  8.74  6.8  #49
| 76>   O  15.1  14.45  12.56  #50
| 77>   H  15.33  13.96  13.39  #51
| 78>   H  15.89  15.04  12.52  #52
| 79>   O  9.29  16.4  10.99  #53
| 80>   H  9.35  17.05  11.72  #54
| 81>   H  8.86  16.95  10.3  #55
| 82>   O  11.49  7.07  7.72  #56
| 83>   H  11.75  6.35  7.09  #57
| 84>   H  10.71  6.84  8.2  #58
| 85>   O  15.51  8.18  11.86  #59
| 86>   H  14.99  7.39  12  #60
| 87>   H  15.02  8.7  11.25  #61
| 88>   O  11.3  12.91  7.34  #62
| 89>   H  10.92  13.17  6.5  #63
| 90>   H  11.22  13.67  7.9  #64
| 91>   O  16.33  8.7  8.28  #65
| 92>   H  16.08  8.6  7.35  #66
| 93>   H  17.05  9.3  8.32  #67
| 94>   O  12.18  6.34  12.58  #68
| 95>   H  11.97  6.09  11.67  #69
| 96>   H  11.5  5.88  13.07  #70
| 97>   O  9.49  9.27  15.44  #71
| 98>   H  9.35  9.41  16.41  #72
| 99>   H  10.36  8.84  15.39  #73
|100>   O  14.92  10.28  13.8  #74
|101>   H  14.02  10.26  13.7  #75
|102>   H  15.2  9.46  13.36  #76
|103>   O  5.73  14.09  9.97  #77
|104>   H  5.41  13.27  10.42  #78
|105>   H  5.32  14.74  10.63  #79
|106>   O  13.02  16.7  15.44  #80
|107>   H  12.44  17.46  15.3  #81
|108>   H  12.91  16  14.76  #82
|109>   O  10.6  12.02  14.9  #83
|110>   H  10.67  11.07  15.02  #84
|111>   H  10.93  12.31  14.05  #85
|112>   O  16.14  12.03  11.17  #86
|113>   H  16.05  12.53  10.3  #87
|114>   H  15.95  12.72  11.85  #88
|115>   O  14.31  11.73  5.31  #89
|116>   H  14  11.43  6.2  #90
|117>   H  15.07  11.2  5.3  #91
|118>   O  8.5  12.28  8.33  #92
|119>   H  8.38  13.19  8.14  #93
|120>   H  9.43  12.1  8.21  #94
|121>   O  11.64  6.84  15.89  #95
|122>   H  11.67  5.92  15.56  #96
|123>   H  12.03  6.87  16.85  #97
|124>   Q  0.6645  16.24$  14.55$  8.79$
|125>   Q  0.6645  17.46$  14$  9.66$
|126>   Q  -1.3290  16.76$  13.97$  9.13$
|127>   Q  0.6645  4.54$  11.61$  8.77$
|128>   Q  0.6645  4.13$  11.52$  7.22$
|129>   Q  -1.3290  4.65$  11.54$  7.92$
|130>   Q  0.6645  2.47$  8.31$  9.43$
|131>   Q  0.6645  3.68$  8.67$  8.58$
|132>   Q  -1.3290  3.3$  8.47$  9.28$
|133>   Q  0.6645  7.54$  15.66$  14.31$
|134>   Q  0.6645  7.3$  14.16$  14.15$
|135>   Q  -1.3290  7.49$  14.88$  14.57$
|136>   Q  0.6645  14.56$  12.32$  15.5$
|137>   Q  0.6645  15.29$  11.9$  14.31$
|138>   Q  -1.3290  15.13$  12.41$  14.91$
|139>   Q  0.6645  13.81$  11.19$  17.88$
|140>   Q  0.6645  14.3$  11.6$  19.27$
|141>   Q  -1.3290  14.08$  11.03$  18.67$
|142>   Q  0.6645  9.32$  1.14$  6.94$
|143>   Q  0.6645  9.42$  2.02$  5.77$
|144>   Q  -1.3290  9.69$  1.7$  6.48$
|145>   Q  0.6645  9.58$  5.64$  14.55$
|146>   Q  0.6645  9.44$  4.98$  13.14$
|147>   Q  -1.3290  9.82$  5.17$  13.88$
|148>   Q  0.6645  11.77$  13.48$  19.07$
|149>   Q  0.6645  11.99$  14.87$  18.51$
|150>   Q  -1.3290  12.26$  14.12$  18.79$
|151>   Q  0.6645  4.64$  6.83$  13.98$
|152>   Q  0.6645  4.37$  8.19$  13.3$
|153>   Q  -1.3290  4.18$  7.5$  13.73$
|154>   Q  0.6645  15.57$  21.6$  8.97$
|155>   Q  0.6645  14.12$  21.38$  9.36$
|156>   Q  -1.3290  14.92$  21.46$  9.49$
|157>   Q  0.6645  13.75$  11.98$  2.17$
|158>   Q  0.6645  13.29$  11.77$  3.59$
|159>   Q  -1.3290  13.22$  11.76$  2.75$
|160>   Q  0.6645  19.07$  8.61$  13.07$
|161>   Q  0.6645  20.49$  8.98$  13.49$
|162>   Q  -1.3290  19.67$  8.96$  13.59$
|163>   Q  0.6645  16.54$  4.27$  4.63$
|164>   Q  0.6645  17.17$  4.8$  5.99$
|165>   Q  -1.3290  16.56$  4.52$  5.46$
|166>   Q  0.6645  3.36$  14.28$  7.81$
|167>   Q  0.6645  3.84$  14.06$  9.28$
|168>   Q  -1.3290  3.27$  14.13$  8.63$
|169>   Q  0.6645  17.37$  12.52$  5.82$
|170>   Q  0.6645  17.01$  12.66$  7.37$
|171>   Q  -1.3290  17.47$  12.46$  6.69$
|172>   Q  0.6645  14.72$  1.58$  9.01$
|173>   Q  0.6645  13.7$  2.44$  8.17$
|174>   Q  -1.3290  14.46$  2.09$  8.37$
|175>   Q  0.6645  7.33$  10.74$  14.33$
|176>   Q  0.6645  5.95$  11.08$  14.79$
|177>   Q  -1.3290  6.78$  11.18$  14.72$
|178>   Q  0.6645  13.83$  7.44$  18.15$
|179>   Q  0.6645  12.58$  8.07$  18.8$
|180>   Q  -1.3290  13.03$  7.46$  18.38$
|181>   Q  0.6645  6.15$  9.22$  12.37$
|182>   Q  0.6645  5.44$  8.58$  11.31$
|183>   Q  -1.3290  5.51$  9.11$  11.91$
|184>   Q  0.6645  12.1$  16.87$  19.39$
|185>   Q  0.6645  12.18$  16.84$  20.93$
|186>   Q  -1.3290  12.4$  17.11$  20.16$
|187>   Q  0.6645  12.91$  19.61$  2.23$
|188>   Q  0.6645  12.91$  18.76$  3.49$
|189>   Q  -1.3290  12.55$  19.29$  2.93$
|190>   Q  0.6645  14.26$  17.04$  19.86$
|191>   Q  0.6645  15.68$  17.54$  20.17$
|192>   Q  -1.3290  15.1$  17.07$  19.79$
|193>   Q  0.6645  10.65$  17.4$  4.46$
|194>   Q  0.6645  11.95$  17.43$  5.14$
|195>   Q  -1.3290  11.16$  17.15$  5.06$
|196>   Q  0.6645  10$  4.41$  5.29$
|197>   Q  0.6645  11.12$  3.96$  4.14$
|198>   Q  -1.3290  10.38$  3.95$  4.6$
|199>   Q  0.6645  9.42$  17.95$  16.06$
|200>   Q  0.6645  8.13$  17.18$  16.4$
|201>   Q  -1.3290  8.6$  17.81$  16.05$
|202>   Q  0.6645  2.28$  6.39$  6.01$
|203>   Q  0.6645  2.65$  7.03$  4.66$
|204>   Q  -1.3290  2.14$  6.66$  5.2$
|205>   Q  0.6645  18.87$  7.65$  6.12$
|206>   Q  0.6645  19.24$  9.11$  6.62$
|207>   Q  -1.3290  19.15$  8.46$  6.05$
|208>   Q  0.6645  9.21$  11.3$  5.02$
|209>   Q  0.6645  10.51$  11.8$  4.62$
|210>   Q  -1.3290  9.98$  11.21$  4.73$
|211>   Q  0.6645  17.93$  4.66$  12.68$
|212>   Q  0.6645  18.97$  5.67$  12.93$
|213>   Q  -1.3290  18.26$  5.27$  13.11$
|214>   Q  0.6645  8.95$  6.42$  6.77$
|215>   Q  0.6645  9.59$  6.4$  5.38$
|216>   Q  -1.3290  9.22$  6.04$  6.05$
|217>   Q  0.6645  17.77$  11.18$  16.52$
|218>   Q  0.6645  17.34$  12.53$  17.03$
|219>   Q  -1.3290  17.78$  11.8$  17.05$
|220>   Q  0.6645  18.23$  9.14$  15.35$
|221>   Q  0.6645  16.81$  8.65$  15.65$
|222>   Q  -1.3290  17.52$  9.06$  15.83$
|223>   Q  0.6645  14.04$  20.51$  6.64$
|224>   Q  0.6645  12.59$  20.94$  6.66$
|225>   Q  -1.3290  13.31$  20.71$  6.29$
|226>   Q  0.6645  13.88$  2.53$  15.28$
|227>   Q  0.6645  12.61$  3.2$  15.07$
|228>   Q  -1.3290  13.36$  3.12$  15.42$
|229>   Q  0.6645  15.9$  8.33$  2.37$
|230>   Q  0.6645  16.13$  9.43$  1.19$
|231>   Q  -1.3290  15.71$  8.97$  1.81$
|232>   Q  0.6645  10.48$  20.94$  12.14$
|233>   Q  0.6645  9.29$  20.15$  12.79$
|234>   Q  -1.3290  9.74$  20.86$  12.56$
|235>   Q  0.6645  13.83$  5.98$  13.14$
|236>   Q  0.6645  15.27$  5.85$  13.82$
|237>   Q  -1.3290  14.67$  5.7$  13.24$
|238>   Q  0.6645  5.62$  17.03$  14.17$
|239>   Q  0.6645  5.87$  17.91$  12.96$
|240>   Q  -1.3290  5.99$  17.25$  13.43$
|241>   Q  0.6645  4.31$  3.44$  6.95$
|242>   Q  0.6645  4.16$  4.83$  7.4$
|243>   Q  -1.3290  4.58$  4.17$  7.12$
|244>   Q  0.6645  6.48$  0.45$  13.76$
|245>   Q  0.6645  5.27$  0.54$  14.74$
|246>   Q  -1.3290  5.9$  0.17$  14.31$
|247>   Q  0.6645  8.21$  8.71$  18.43$
|248>   Q  0.6645  9.37$  9.37$  19.05$
|249>   Q  -1.3290  8.91$  9.17$  18.41$
|250>   Q  0.6645  13.82$  16.7$  4.94$
|251>   Q  0.6645  14.48$  18.03$  5.42$
|252>   Q  -1.3290  13.85$  17.56$  5.08$
|253>   Q  0.6645  8.91$  20.47$  7.25$
|254>   Q  0.6645  8.37$  21.13$  6$
|255>   Q  -1.3290  8.41$  20.99$  6.83$
|256>   Q  0.6645  18.33$  2.65$  10.93$
|257>   Q  0.6645  16.86$  3.19$  11.23$
|258>   Q  -1.3290  17.61$  2.86$  11.41$
|259>   Q  0.6645  8.2$  13.42$  17.35$
|260>   Q  0.6645  7.19$  12.27$  16.85$
|261>   Q  -1.3290  7.54$  12.81$  17.4$
|262>   Q  0.6645  1.26$  7.8$  12.17$
|263>   Q  0.6645  2.64$  7.31$  12.36$
|264>   Q  -1.3290  1.84$  7.23$  12.14$
|265>   Q  0.6645  7.34$  6.2$  13.93$
|266>   Q  0.6645  6.21$  5.28$  14.37$
|267>   Q  -1.3290  6.56$  5.9$  13.92$
|268>   Q  0.6645  10.73$  15.96$  6.76$
|269>   Q  0.6645  10.95$  16.24$  8.25$
|270>   Q  -1.3290  10.64$  15.82$  7.58$
|271>   Q  0.6645  0.22$  13.97$  14.21$
|272>   Q  0.6645  1.43$  13.58$  15.14$
|273>   Q  -1.3290  0.94$  13.55$  14.42$
|274>   Q  0.6645  7.87$  11.71$  19.22$
|275>   Q  0.6645  8.05$  10.66$  20.44$
|276>   Q  -1.3290  7.95$  11.43$  20.04$
|277>   Q  0.6645  3.56$  11.85$  11.66$
|278>   Q  0.6645  4.47$  10.77$  11.23$
|279>   Q  -1.3290  4$  11.45$  11.09$
|280>   Q  0.6645  15.22$  15.61$  2.41$
|281>   Q  0.6645  16.23$  16.02$  3.38$
|282>   Q  -1.3290  15.71$  15.48$  3.04$
|283>   Q  0.6645  4.13$  3.84$  14.27$
|284>   Q  0.6645  4.84$  3.31$  15.52$
|285>   Q  -1.3290  4.62$  3.93$  14.95$
|286>   Q  0.6645  7.65$  11.98$  6.59$
|287>   Q  0.6645  6.69$  11.21$  5.7$
|288>   Q  -1.3290  7.32$  11.73$  5.87$
|289>   Q  0.6645  12.59$  9.14$  0.08$
|290>   Q  0.6645  13.51$  9.14$  1.31$
|291>   Q  -1.3290  12.76$  9.03$  0.91$
|292>   Q  0.6645  15.04$  16.38$  17.86$
|293>   Q  0.6645  14.44$  16.56$  16.43$
|294>   Q  -1.3290  15.02$  16.36$  17.01$
|295>   Q  0.6645  13.02$  17.33$  8.71$
|296>   Q  0.6645  12.19$  17.57$  10.03$
|297>   Q  -1.3290  12.32$  17.51$  9.17$
|298>   Q  0.6645  18.76$  13.89$  6.32$
|299>   Q  0.6645  20.21$  14.47$  5.9$
|300>   Q  -1.3290  19.34$  14.52$  6.04$
|301>   Q  0.6645  6.14$  10.23$  2.52$
|302>   Q  0.6645  7.22$  9.06$  2.6$
|303>   Q  -1.3290  6.79$  9.75$  2.88$
|304>   Q  0.6645  7.9$  6.49$  17.64$
|305>   Q  0.6645  6.63$  6.23$  18.52$
|306>   Q  -1.3290  7.41$  6.55$  18.33$
|307>   Q  0.6645  19.44$  11.18$  11.45$
|308>   Q  0.6645  18$  11.51$  11.04$
|309>   Q  -1.3290  18.71$  11.06$  11.01$
|310>   Q  0.6645  3.22$  7$  7.73$
|311>   Q  0.6645  2.15$  5.96$  8.2$
|312>   Q  -1.3290  2.78$  6.25$  7.72$
|313>   Q  0.6645  6.99$  2.88$  16.39$
|314>   Q  0.6645  7.95$  1.84$  15.87$
|315>   Q  -1.3290  7.6$  2.33$  16.44$
|316>   Q  0.6645  13.93$  13.38$  4.94$
|317>   Q  0.6645  14.35$  14.67$  4.21$
|318>   Q  -1.3290  13.9$  14.22$  4.75$
|319>   Q  0.6645  2.07$  3.77$  12.96$
|320>   Q  0.6645  3.39$  3.68$  12.29$
|321>   Q  -1.3290  2.86$  3.5$  12.9$
|322>   Q  0.6645  7.62$  4.1$  11.44$
|323>   Q  0.6645  8.29$  2.81$  12.21$
|324>   Q  -1.3290  8.21$  3.64$  11.89$
|325>   Q  0.6645  18.57$  11.01$  7.66$
|326>   Q  0.6645  18.87$  10.52$  9.09$
|327>   Q  -1.3290  18.76$  10.45$  8.27$
|328>   Q  0.6645  4.66$  16.83$  16.32$
|329>   Q  0.6645  3.62$  17.56$  15.42$
|330>   Q  -1.3290  4.21$  16.98$  15.58$
|331>   Q  0.6645  13.52$  21.24$  15.13$
|332>   Q  0.6645  12.29$  21.21$  16.01$
|333>   Q  -1.3290  12.75$  21.02$  15.33$
|334>   Q  0.6645  19.15$  19.42$  9.26$
|335>   Q  0.6645  18.01$  18.29$  9.51$
|336>   Q  -1.3290  18.72$  18.67$  9.16$
|337>   Q  0.6645  20.95$  12.25$  12.78$
|338>   Q  0.6645  20.18$  11.07$  13.44$
|339>   Q  -1.3290  20.28$  11.86$  13.14$
|340>   Q  0.6645  4.28$  12.33$  15.41$
|341>   Q  0.6645  3.77$  11.02$  16.11$
|342>   Q  -1.3290  4.02$  11.51$  15.47$
|343>   Q  0.6645  8.3$  0.5$  12.4$
|344>   Q  0.6645  7.07$  0.89$  11.56$
|345>   Q  -1.3290  7.62$  0.97$  12.17$
|346>   Q  0.6645  14.49$  15.75$  8.47$
|347>   Q  0.6645  15.44$  16.83$  9.23$
|348>   Q  -1.3290  14.82$  16.54$  8.68$
|349>   Q  0.6645  1.32$  15.71$  12.57$
|350>   Q  0.6645  2.5$  15.32$  11.51$
|351>   Q  -1.3290  1.71$  15.47$  11.85$
|352>   Q  0.6645  16.06$  13.6$  16.03$
|353>   Q  0.6645  16.14$  14.83$  16.95$
|354>   Q  -1.3290  16.45$  14.13$  16.61$
|355>   Q  0.6645  16.69$  20.11$  7.41$
|356>   Q  0.6645  17.65$  21.48$  7.33$
|357>   Q  -1.3290  16.94$  20.97$  7.47$
|358>   Q  0.6645  12.45$  5.51$  2.89$
|359>   Q  0.6645  13.03$  4.08$  3.11$
|360>   Q  -1.3290  12.6$  4.8$  3.3$
|361>   Q  0.6645  9.02$  17.99$  8.42$
|362>   Q  0.6645  7.56$  18.11$  8.46$
|363>   Q  -1.3290  8.29$  17.84$  8.74$
|364>   Q  0.6645  5.14$  15.52$  18.17$
|365>   Q  0.6645  4.84$  16.81$  18.67$
|366>   Q  -1.3290  5.18$  16.31$  18.13$
|367>   Q  0.6645  14.51$  7.93$  5.44$
|368>   Q  0.6645  15.77$  7.1$  5.57$
|369>   Q  -1.3290  15.08$  7.48$  5.87$
|370>   Q  0.6645  10.87$  12.35$  20.93$
|371>   Q  0.6645  9.71$  11.63$  20.25$
|372>   Q  -1.3290  10.49$  11.97$  20.29$
|373>   Q  0.6645  3.16$  11.81$  5$
|374>   Q  0.6645  2.07$  11.35$  6.04$
|375>   Q  -1.3290  2.72$  11.25$  5.49$
|376>   Q  0.6645  11.79$  12.51$  1.58$
|377>   Q  0.6645  11.16$  13.88$  0.92$
|378>   Q  -1.3290  11.28$  13.04$  1.09$
|379>   Q  0.6645  10.15$  10.16$  2.86$
|380>   Q  0.6645  11.04$  9.73$  1.7$
|381>   Q  -1.3290  10.29$  9.88$  2.09$
|382>   Q  0.6645  18.13$  16.35$  5.07$
|383>   Q  0.6645  17.86$  17.7$  4.33$
|384>   Q  -1.3290  17.66$  16.96$  4.71$
|385>   Q  0.6645  14.05$  13.66$  20.02$
|386>   Q  0.6645  15.27$  12.78$  20.66$
|387>   Q  -1.3290  14.45$  13.02$  20.46$
|388>   Q  0.6645  9.94$  14.46$  4.32$
|389>   Q  0.6645  11.46$  14.62$  4.73$
|390>   Q  -1.3290  10.66$  14.27$  4.73$
|391>   Q  0.6645  6.09$  14.31$  15.96$
|392>   Q  0.6645  4.66$  14.82$  15.76$
|393>   Q  -1.3290  5.23$  14.25$  15.95$
|394>   Q  0.6645  10.37$  7.94$  3.38$
|395>   Q  0.6645  11.49$  7.43$  4.09$
|396>   Q  -1.3290  10.72$  7.45$  3.93$
|397>   Q  0.6645  13.71$  2.1$  11.77$
|398>   Q  0.6645  12.29$  2.1$  12.52$
|399>   Q  -1.3290  13.05$  1.79$  12.28$
|400>   Q  0.6645  12.18$  12.48$  16.09$
|401>   Q  0.6645  12.83$  13.13$  17.31$
|402>   Q  -1.3290  12.81$  12.67$  16.62$
|403>   Q  0.6645  18.21$  8.31$  17.52$
|404>   Q  0.6645  19.32$  8.15$  18.6$
|405>   Q  -1.3290  18.62$  7.92$  18.16$
|406>   Q  0.6645  8.37$  17.03$  18.61$
|407>   Q  0.6645  7.22$  16.12$  18.08$
|408>   Q  -1.3290  8.03$  16.34$  18.27$
|409>   Q  0.6645  8.12$  6.73$  2.22$
|410>   Q  0.6645  7.9$  7.41$  0.9$
|411>   Q  -1.3290  7.86$  7.34$  1.72$
|412>   Q  0.6645  4.25$  13.24$  3.5$
|413>   Q  0.6645  4.04$  13.96$  4.9$
|414>   Q  -1.3290  3.85$  13.42$  4.21$
|415>   Q  0.6645  7.57$  4.09$  7.84$
|416>   Q  0.6645  6.48$  4.94$  8.39$
|417>   Q  -1.3290  7.22$  4.57$  8.4$
|418>   Q  0.6645  8.85$  -0.28$  15.62$
|419>   Q  0.6645  9.53$  -0.09$  14.16$
|420>   Q  -1.3290  9.31$  0.12$  14.98$
|421>   Q  0.6645  14.32$  19.16$  15.74$
|422>   Q  0.6645  15.76$  18.51$  15.69$
|423>   Q  -1.3290  15.16$  19.09$  15.53$
|424>   Q  0.6645  5.73$  13.52$  20.4$
|425>   Q  0.6645  6.15$  13.32$  18.92$
|426>   Q  -1.3290  5.65$  13.59$  19.56$
|427>   Q  0.6645  14.48$  3.99$  10.27$
|428>   Q  0.6645  14.46$  3.94$  11.84$
|429>   Q  -1.3290  14.66$  3.66$  11.04$
|430>   Q  0.6645  17.01$  4.14$  16.25$
|431>   Q  0.6645  15.42$  4.16$  16.12$
|432>   Q  -1.3290  16.19$  4.38$  16.44$
|433>   Q  0.6645  13.29$  0.55$  5.06$
|434>   Q  0.6645  13.31$  2.09$  5.26$
|435>   Q  -1.3290  13.12$  1.35$  4.88$
|436>   Q  0.6645  17.24$  14.07$  3.19$
|437>   Q  0.6645  18.13$  13.16$  2.55$
|438>   Q  -1.3290  17.57$  13.36$  3.16$
|439>   Q  0.6645  15.69$  19.84$  12.08$
|440>   Q  0.6645  14.8$  20.1$  10.93$
|441>   Q  -1.3290  15.02$  19.7$  11.64$
|442>   Q  0.6645  17.01$  4.65$  8.5$
|443>   Q  0.6645  16.38$  3.24$  8.52$
|444>   Q  -1.3290  17.01$  3.81$  8.54$
|445>   Q  0.6645  11.18$  18.72$  7.87$
|446>   Q  0.6645  10.38$  18$  6.75$
|447>   Q  -1.3290  10.51$  18.57$  7.36$
|448>   Q  0.6645  12.96$  9.72$  19.82$
|449>   Q  0.6645  11.41$  9.83$  19.9$
|450>   Q  -1.3290  12.18$  9.46$  20.01$
|451>   Q  0.6645  4.81$  8.51$  4.34$
|452>   Q  0.6645  4.33$  7.58$  3.12$
|453>   Q  -1.3290  4.24$  8.04$  3.83$
|454>   Q  0.6645  16.9$  7.12$  8.91$
|455>   Q  0.6645  17.03$  6.6$  10.3$
|456>   Q  -1.3290  16.91$  6.51$  9.46$
|457>   Q  0.6645  8.78$  15.29$  19.46$
|458>   Q  0.6645  9.1$  13.86$  20.02$
|459>   Q  -1.3290  9.04$  14.72$  20.04$
|460>   Q  0.6645  7.34$  8.81$  4.84$
|461>   Q  0.6645  7.29$  9.01$  6.42$
|462>   Q  -1.3290  7.16$  8.62$  5.66$
|463>   Q  0.6645  6.36$  2.85$  9.25$
|464>   Q  0.6645  5.94$  1.45$  8.98$
|465>   Q  -1.3290  6.14$  2.1$  9.46$
|466>   Q  0.6645  2.53$  6.93$  14.63$
|467>   Q  0.6645  2.24$  5.84$  15.7$
|468>   Q  -1.3290  2.02$  6.43$  15.14$
|469>   Q  0.6645  13.02$  9$  3.56$
|470>   Q  0.6645  12.81$  9.15$  5.12$
|471>   Q  -1.3290  13.16$  8.83$  4.35$
|472>   Q  0.6645  9.43$  9.58$  22.03$
|473>   Q  0.6645  9.28$  8.45$  21.07$
|474>   Q  -1.3290  9.28$  9.26$  21.26$
|475>   Q  0.6645  4.21$  3.9$  2.81$
|476>   Q  0.6645  5.25$  5.03$  3.14$
|477>   Q  -1.3290  4.58$  4.67$  2.73$
|478>   Q  0.6645  19.45$  16.94$  8.7$
|479>   Q  0.6645  19.59$  15.58$  7.96$
|480>   Q  -1.3290  19.67$  16.11$  8.61$
|481>   Q  0.6645  8.55$  13.59$  2.89$
|482>   Q  0.6645  7.78$  14.53$  3.84$
|483>   Q  -1.3290  8.39$  14.33$  3.28$
|484>   Q  0.6645  2.04$  12.58$  13.28$
|485>   Q  0.6645  2.83$  11.51$  13.95$
|486>   Q  -1.3290  2.54$  11.92$  13.25$
|487>   Q  0.6645  11.94$  21.05$  9.41$
|488>   Q  0.6645  11.63$  22.35$  8.62$
|489>   Q  -1.3290  11.92$  21.58$  8.74$
|490>   Q  0.6645  6.42$  8.06$  8.77$
|491>   Q  0.6645  5.29$  7.46$  9.47$
|492>   Q  -1.3290  6.08$  7.51$  9.29$
|493>   Q  0.6645  10.69$  1.79$  14.78$
|494>   Q  0.6645  10.53$  3.23$  14.15$
|495>   Q  -1.3290  10.9$  2.48$  14.32$
|496>   Q  0.6645  19.83$  15.08$  14.5$
|497>   Q  0.6645  21.24$  15.97$  14.74$
|498>   Q  -1.3290  20.67$  15.28$  14.71$
|499>   Q  0.6645  17.11$  11.54$  3.72$
|500>   Q  0.6645  15.9$  10.54$  3.5$
|501>   Q  -1.3290  16.59$  10.86$  3.89$
|502>   Q  0.6645  1.29$  10.33$  13.16$
|503>   Q  0.6645  1.18$  9.27$  14.14$
|504>   Q  -1.3290  0.97$  9.64$  13.45$
|505>   Q  0.6645  4.33$  2.83$  10.32$
|506>   Q  0.6645  4.65$  4.26$  10.79$
|507>   Q  -1.3290  4.16$  3.59$  10.62$
|508>   Q  0.6645  3.64$  19.22$  9.36$
|509>   Q  0.6645  3.27$  17.92$  8.48$
|510>   Q  -1.3290  3.78$  18.44$  8.98$
|511>   Q  0.6645  7.59$  10.66$  8.32$
|512>   Q  0.6645  6.22$  10.37$  7.8$
|513>   Q  -1.3290  7.02$  10.16$  7.97$
|514>   Q  0.6645  9.07$  3.45$  17.54$
|515>   Q  0.6645  9.91$  4.53$  18.31$
|516>   Q  -1.3290  9.73$  4.04$  17.64$
|517>   Q  0.6645  2.35$  11.1$  10.03$
|518>   Q  0.6645  1.25$  9.99$  10$
|519>   Q  -1.3290  1.54$  10.82$  9.96$
|520>   Q  0.6645  9.35$  4.76$  2.99$
|521>   Q  0.6645  10.11$  5.45$  1.79$
|522>   Q  -1.3290  9.44$  5.09$  2.21$
|523>   Q  0.6645  7.79$  18.14$  13.07$
|524>   Q  0.6645  9.18$  18.47$  13.72$
|525>   Q  -1.3290  8.59$  18.43$  13.11$
|526>   Q  0.6645  2.4$  4.72$  9.9$
|527>   Q  0.6645  1.48$  5.63$  10.8$
|528>   Q  -1.3290  1.68$  5.09$  10.17$
|529>   Q  0.6645  4.6$  16.92$  10.39$
|530>   Q  0.6645  4.98$  16.5$  11.95$
|531>   Q  -1.3290  4.69$  16.42$  11.1$
|532>   Q  0.6645  11.98$  5.97$  0.24$
|533>   Q  0.6645  11.59$  7.24$  1.22$
|534>   Q  -1.3290  11.78$  6.42$  0.97$
|535>   Q  0.6645  18.09$  17.58$  15.86$
|536>   Q  0.6645  17.05$  16.59$  15.82$
|537>   Q  -1.3290  17.49$  17.17$  15.5$
|538>   Q  0.6645  13.27$  6.07$  8.77$
|539>   Q  0.6645  14.76$  6.1$  9.21$
|540>   Q  -1.3290  13.91$  5.98$  9.29$
|541>   Q  0.6645  10.02$  3.98$  10.6$
|542>   Q  0.6645  11.35$  4.03$  9.77$
|543>   Q  -1.3290  10.72$  4.35$  10.27$
|544>   Q  0.6645  11.51$  19.68$  14.44$
|545>   Q  0.6645  11.66$  18.34$  13.63$
|546>   Q  -1.3290  11.37$  18.83$  14.24$
|547>   Q  0.6645  8.73$  2.68$  3.55$
|548>   Q  0.6645  7.36$  3.19$  4.06$
|549>   Q  -1.3290  7.91$  2.59$  3.85$
|550>   Q  0.6645  16.04$  18.1$  10.97$
|551>   Q  0.6645  16.98$  16.87$  11$
|552>   Q  -1.3290  16.59$  17.54$  10.64$
|553>   Q  0.6645  17.3$  12.09$  18.93$
|554>   Q  0.6645  17.42$  12.94$  20.18$
|555>   Q  -1.3290  17.24$  12.24$  19.75$
|556>   Q  0.6645  15.7$  17.74$  7.36$
|557>   Q  0.6645  16.43$  17.87$  6$
|558>   Q  -1.3290  15.96$  18.14$  6.64$
|559>   Q  0.6645  16.96$  16.75$  13.5$
|560>   Q  0.6645  17.8$  15.58$  13.12$
|561>   Q  -1.3290  17.24$  16.17$  12.96$
|562>   Q  0.6645  18.69$  13.11$  13.85$
|563>   Q  0.6645  17.84$  13.54$  14.92$
|564>   Q  -1.3290  18.29$  13.67$  14.25$
|565>   Q  0.6645  12.6$  5.27$  5.2$
|566>   Q  0.6645  13.76$  5.86$  6.01$
|567>   Q  -1.3290  13.03$  5.46$  5.9$
|568>   Q  0.6645  3.72$  15.96$  6.26$
|569>   Q  0.6645  5.01$  14.94$  6.21$
|570>   Q  -1.3290  4.16$  15.19$  6.13$
|571>   Q  0.6645  17.23$  6.47$  14.51$
|572>   Q  0.6645  16.51$  6.29$  15.84$
|573>   Q  -1.3290  16.63$  6.6$  15.08$
|574>   Q  0.6645  12.69$  19.98$  11.56$
|575>   Q  0.6645  12.72$  21.47$  11.72$
|576>   Q  -1.3290  12.43$  20.75$  11.41$
|577>   Q  0.6645  11.3$  2.56$  7.36$
|578>   Q  0.6645  12.36$  3.67$  7$
|579>   Q  -1.3290  11.99$  3.06$  7.47$
|580>   Q  0.6645  6.75$  20.67$  15.65$
|581>   Q  0.6645  7.57$  19.57$  16.36$
|582>   Q  -1.3290  7.3$  20.37$  16.25$
|583>   Q  0.6645  16.64$  6.56$  3.32$
|584>   Q  0.6645  17.68$  7.5$  4.11$
|585>   Q  -1.3290  16.93$  7.24$  3.81$
|586>   Q  0.6645  9.29$  5.95$  16.48$
|587>   Q  0.6645  9.01$  7.3$  15.94$
|588>   Q  -1.3290  8.87$  6.51$  16.05$
|589>   Q  0.6645  19.56$  13.79$  10.9$
|590>   Q  0.6645  19.35$  15.22$  10.21$
|591>   Q  -1.3290  19.13$  14.48$  10.7$
|592>   Q  0.6645  6$  5.75$  11.96$
|593>   Q  0.6645  6.13$  5.95$  10.53$
|594>   Q  -1.3290  5.86$  5.54$  11.18$
|595>   Q  0.6645  17.3$  8.01$  11.56$
|596>   Q  0.6645  18.12$  9.15$  11.1$
|597>   Q  -1.3290  17.97$  8.35$  11.22$
|598>   Q  0.6645  7.15$  16.49$  5.36$
|599>   Q  0.6645  7.01$  18.02$  5.78$
|600>   Q  -1.3290  7.01$  17.36$  5.25$
|601>   Q  0.6645  16.7$  7.67$  18.75$
|602>   Q  0.6645  15.6$  8.85$  19.13$
|603>   Q  -1.3290  15.96$  8.04$  19.07$
|604>   Q  0.6645  18.73$  19.34$  12.29$
|605>   Q  0.6645  17.68$  18.87$  13.26$
|606>   Q  -1.3290  17.96$  19.31$  12.58$
|607>   Q  0.6645  0.13$  7.67$  9.55$
|608>   Q  0.6645  0.5$  8.37$  8.29$
|609>   Q  -1.3290  0.56$  8.22$  9.11$
|610>   Q  0.6645  3.93$  19.47$  12.74$
|611>   Q  0.6645  5.08$  20.4$  13.13$
|612>   Q  -1.3290  4.69$  19.78$  12.69$
|613>   Q  0.6645  3.63$  8.72$  6.18$
|614>   Q  0.6645  4.92$  8.08$  6.54$
|615>   Q  -1.3290  4.19$  8.4$  6.74$
|616>   Q  0.6645  10.87$  2.64$  17.18$
|617>   Q  0.6645  12.28$  2.53$  16.83$
|618>   Q  -1.3290  11.56$  2.22$  17.09$
|619>   Q  0.6645  11.79$  16.35$  16.85$
|620>   Q  0.6645  10.58$  15.58$  17.31$
|621>   Q  -1.3290  11.18$  16.13$  17.39$
|622>   Q  0.6645  6.35$  19.49$  7.58$
|623>   Q  0.6645  5.47$  18.36$  7.64$
|624>   Q  -1.3290  6.15$  18.73$  7.4$
|625>   Q  0.6645  15.93$  12.81$  2.23$
|626>   Q  0.6645  16.12$  11.57$  1.4$
|627>   Q  -1.3290  15.77$  12.29$  1.59$
|628>   Q  0.6645  9.2$  14.73$  15.92$
|629>   Q  0.6645  9.61$  13.28$  16.17$
|630>   Q  -1.3290  9.49$  14.09$  16.37$
|631>   Q  0.6645  7.11$  14.65$  6.25$
|632>   Q  0.6645  6.95$  13.54$  5.41$
|633>   Q  -1.3290  6.8$  14.31$  5.6$
|634>   Q  0.6645  9.57$  12.13$  1.71$
|635>   Q  0.6645  8.34$  11.19$  1.95$
|636>   Q  -1.3290  8.79$  11.91$  1.95$
|637>   Q  0.6645  20.7$  6.17$  10.73$
|638>   Q  0.6645  19.68$  7.32$  10.37$
|639>   Q  -1.3290  20.37$  6.8$  10.27$
|640>   Q  0.6645  7.19$  5.7$  4.8$
|641>   Q  0.6645  6.08$  4.76$  5.41$
|642>   Q  -1.3290  6.63$  5.04$  4.82$
|643> *
|644> 
|645>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     11.580000   13.180000   11.280000
  H     10.970000   13.630000   10.450000
  H     12.520000   13.730000   11.360000
  C     11.830000   11.710000   11.120000
  H     12.320000   11.450000   10.220000
  H     12.520000   11.330000   11.900000
  C     10.540000   10.820000   11.230000
  H      9.590000   11.410000   11.140000
  H     10.520000   10.500000   12.280000
  C     10.430000    9.670000   10.330000
  H     11.370000    9.110000   10.500000
  H     10.330000    9.770000    9.260000
  O      9.380000    8.860000   10.750000
  H      9.260000    8.060000   10.240000
  O     10.930000   13.430000   12.520000
  H      9.970000   13.530000   12.370000
  O     12.060000    9.330000   14.090000
  H     11.880000    8.680000   13.380000
  H     12.380000    8.710000   14.750000
  O      8.100000   13.960000   11.670000
  H      7.470000   13.790000   10.940000
  H      8.400000   14.930000   11.490000
  O     13.800000   11.710000    7.870000
  H     12.870000   12.100000    7.650000
  H     13.740000   11.050000    8.600000
  O     12.790000   15.300000   13.500000
  H     13.650000   15.010000   13.080000
  H     12.170000   14.640000   13.250000
  O     14.530000    9.940000   10.160000
  H     15.100000   10.660000   10.510000
  H     15.030000    9.570000    9.440000
  O     12.750000   17.770000   11.930000
  H     12.880000   16.870000   12.430000
  H     13.660000   18.060000   11.820000
  O     14.650000   14.180000    7.470000
  H     14.390000   14.280000    6.600000
  H     14.350000   13.250000    7.650000
  O      7.810000    8.830000   13.220000
  H      8.330000    8.930000   12.400000
  H      8.250000    9.050000   14.050000
  O      9.220000    6.600000    9.160000
  H      9.790000    5.920000    9.610000
  H      8.390000    6.170000    9.110000
  O      7.560000   14.710000    7.990000
  H      8.220000   15.420000    8.280000
  H      6.900000   14.630000    8.700000
  O     11.820000    9.570000    6.320000
  H     11.100000    9.870000    5.790000
  H     11.630000    8.740000    6.800000
  O     15.100000   14.450000   12.560000
  H     15.330000   13.960000   13.390000
  H     15.890000   15.040000   12.520000
  O      9.290000   16.400000   10.990000
  H      9.350000   17.050000   11.720000
  H      8.860000   16.950000   10.300000
  O     11.490000    7.070000    7.720000
  H     11.750000    6.350000    7.090000
  H     10.710000    6.840000    8.200000
  O     15.510000    8.180000   11.860000
  H     14.990000    7.390000   12.000000
  H     15.020000    8.700000   11.250000
  O     11.300000   12.910000    7.340000
  H     10.920000   13.170000    6.500000
  H     11.220000   13.670000    7.900000
  O     16.330000    8.700000    8.280000
  H     16.080000    8.600000    7.350000
  H     17.050000    9.300000    8.320000
  O     12.180000    6.340000   12.580000
  H     11.970000    6.090000   11.670000
  H     11.500000    5.880000   13.070000
  O      9.490000    9.270000   15.440000
  H      9.350000    9.410000   16.410000
  H     10.360000    8.840000   15.390000
  O     14.920000   10.280000   13.800000
  H     14.020000   10.260000   13.700000
  H     15.200000    9.460000   13.360000
  O      5.730000   14.090000    9.970000
  H      5.410000   13.270000   10.420000
  H      5.320000   14.740000   10.630000
  O     13.020000   16.700000   15.440000
  H     12.440000   17.460000   15.300000
  H     12.910000   16.000000   14.760000
  O     10.600000   12.020000   14.900000
  H     10.670000   11.070000   15.020000
  H     10.930000   12.310000   14.050000
  O     16.140000   12.030000   11.170000
  H     16.050000   12.530000   10.300000
  H     15.950000   12.720000   11.850000
  O     14.310000   11.730000    5.310000
  H     14.000000   11.430000    6.200000
  H     15.070000   11.200000    5.300000
  O      8.500000   12.280000    8.330000
  H      8.380000   13.190000    8.140000
  H      9.430000   12.100000    8.210000
  O     11.640000    6.840000   15.890000
  H     11.670000    5.920000   15.560000
  H     12.030000    6.870000   16.850000
  Q     16.240000   14.550000    8.790000
  Q     17.460000   14.000000    9.660000
  Q     16.760000   13.970000    9.130000
  Q      4.540000   11.610000    8.770000
  Q      4.130000   11.520000    7.220000
  Q      4.650000   11.540000    7.920000
  Q      2.470000    8.310000    9.430000
  Q      3.680000    8.670000    8.580000
  Q      3.300000    8.470000    9.280000
  Q      7.540000   15.660000   14.310000
  Q      7.300000   14.160000   14.150000
  Q      7.490000   14.880000   14.570000
  Q     14.560000   12.320000   15.500000
  Q     15.290000   11.900000   14.310000
  Q     15.130000   12.410000   14.910000
  Q     13.810000   11.190000   17.880000
  Q     14.300000   11.600000   19.270000
  Q     14.080000   11.030000   18.670000
  Q      9.320000    1.140000    6.940000
  Q      9.420000    2.020000    5.770000
  Q      9.690000    1.700000    6.480000
  Q      9.580000    5.640000   14.550000
  Q      9.440000    4.980000   13.140000
  Q      9.820000    5.170000   13.880000
  Q     11.770000   13.480000   19.070000
  Q     11.990000   14.870000   18.510000
  Q     12.260000   14.120000   18.790000
  Q      4.640000    6.830000   13.980000
  Q      4.370000    8.190000   13.300000
  Q      4.180000    7.500000   13.730000
  Q     15.570000   21.600000    8.970000
  Q     14.120000   21.380000    9.360000
  Q     14.920000   21.460000    9.490000
  Q     13.750000   11.980000    2.170000
  Q     13.290000   11.770000    3.590000
  Q     13.220000   11.760000    2.750000
  Q     19.070000    8.610000   13.070000
  Q     20.490000    8.980000   13.490000
  Q     19.670000    8.960000   13.590000
  Q     16.540000    4.270000    4.630000
  Q     17.170000    4.800000    5.990000
  Q     16.560000    4.520000    5.460000
  Q      3.360000   14.280000    7.810000
  Q      3.840000   14.060000    9.280000
  Q      3.270000   14.130000    8.630000
  Q     17.370000   12.520000    5.820000
  Q     17.010000   12.660000    7.370000
  Q     17.470000   12.460000    6.690000
  Q     14.720000    1.580000    9.010000
  Q     13.700000    2.440000    8.170000
  Q     14.460000    2.090000    8.370000
  Q      7.330000   10.740000   14.330000
  Q      5.950000   11.080000   14.790000
  Q      6.780000   11.180000   14.720000
  Q     13.830000    7.440000   18.150000
  Q     12.580000    8.070000   18.800000
  Q     13.030000    7.460000   18.380000
  Q      6.150000    9.220000   12.370000
  Q      5.440000    8.580000   11.310000
  Q      5.510000    9.110000   11.910000
  Q     12.100000   16.870000   19.390000
  Q     12.180000   16.840000   20.930000
  Q     12.400000   17.110000   20.160000
  Q     12.910000   19.610000    2.230000
  Q     12.910000   18.760000    3.490000
  Q     12.550000   19.290000    2.930000
  Q     14.260000   17.040000   19.860000
  Q     15.680000   17.540000   20.170000
  Q     15.100000   17.070000   19.790000
  Q     10.650000   17.400000    4.460000
  Q     11.950000   17.430000    5.140000
  Q     11.160000   17.150000    5.060000
  Q     10.000000    4.410000    5.290000
  Q     11.120000    3.960000    4.140000
  Q     10.380000    3.950000    4.600000
  Q      9.420000   17.950000   16.060000
  Q      8.130000   17.180000   16.400000
  Q      8.600000   17.810000   16.050000
  Q      2.280000    6.390000    6.010000
  Q      2.650000    7.030000    4.660000
  Q      2.140000    6.660000    5.200000
  Q     18.870000    7.650000    6.120000
  Q     19.240000    9.110000    6.620000
  Q     19.150000    8.460000    6.050000
  Q      9.210000   11.300000    5.020000
  Q     10.510000   11.800000    4.620000
  Q      9.980000   11.210000    4.730000
  Q     17.930000    4.660000   12.680000
  Q     18.970000    5.670000   12.930000
  Q     18.260000    5.270000   13.110000
  Q      8.950000    6.420000    6.770000
  Q      9.590000    6.400000    5.380000
  Q      9.220000    6.040000    6.050000
  Q     17.770000   11.180000   16.520000
  Q     17.340000   12.530000   17.030000
  Q     17.780000   11.800000   17.050000
  Q     18.230000    9.140000   15.350000
  Q     16.810000    8.650000   15.650000
  Q     17.520000    9.060000   15.830000
  Q     14.040000   20.510000    6.640000
  Q     12.590000   20.940000    6.660000
  Q     13.310000   20.710000    6.290000
  Q     13.880000    2.530000   15.280000
  Q     12.610000    3.200000   15.070000
  Q     13.360000    3.120000   15.420000
  Q     15.900000    8.330000    2.370000
  Q     16.130000    9.430000    1.190000
  Q     15.710000    8.970000    1.810000
  Q     10.480000   20.940000   12.140000
  Q      9.290000   20.150000   12.790000
  Q      9.740000   20.860000   12.560000
  Q     13.830000    5.980000   13.140000
  Q     15.270000    5.850000   13.820000
  Q     14.670000    5.700000   13.240000
  Q      5.620000   17.030000   14.170000
  Q      5.870000   17.910000   12.960000
  Q      5.990000   17.250000   13.430000
  Q      4.310000    3.440000    6.950000
  Q      4.160000    4.830000    7.400000
  Q      4.580000    4.170000    7.120000
  Q      6.480000    0.450000   13.760000
  Q      5.270000    0.540000   14.740000
  Q      5.900000    0.170000   14.310000
  Q      8.210000    8.710000   18.430000
  Q      9.370000    9.370000   19.050000
  Q      8.910000    9.170000   18.410000
  Q     13.820000   16.700000    4.940000
  Q     14.480000   18.030000    5.420000
  Q     13.850000   17.560000    5.080000
  Q      8.910000   20.470000    7.250000
  Q      8.370000   21.130000    6.000000
  Q      8.410000   20.990000    6.830000
  Q     18.330000    2.650000   10.930000
  Q     16.860000    3.190000   11.230000
  Q     17.610000    2.860000   11.410000
  Q      8.200000   13.420000   17.350000
  Q      7.190000   12.270000   16.850000
  Q      7.540000   12.810000   17.400000
  Q      1.260000    7.800000   12.170000
  Q      2.640000    7.310000   12.360000
  Q      1.840000    7.230000   12.140000
  Q      7.340000    6.200000   13.930000
  Q      6.210000    5.280000   14.370000
  Q      6.560000    5.900000   13.920000
  Q     10.730000   15.960000    6.760000
  Q     10.950000   16.240000    8.250000
  Q     10.640000   15.820000    7.580000
  Q      0.220000   13.970000   14.210000
  Q      1.430000   13.580000   15.140000
  Q      0.940000   13.550000   14.420000
  Q      7.870000   11.710000   19.220000
  Q      8.050000   10.660000   20.440000
  Q      7.950000   11.430000   20.040000
  Q      3.560000   11.850000   11.660000
  Q      4.470000   10.770000   11.230000
  Q      4.000000   11.450000   11.090000
  Q     15.220000   15.610000    2.410000
  Q     16.230000   16.020000    3.380000
  Q     15.710000   15.480000    3.040000
  Q      4.130000    3.840000   14.270000
  Q      4.840000    3.310000   15.520000
  Q      4.620000    3.930000   14.950000
  Q      7.650000   11.980000    6.590000
  Q      6.690000   11.210000    5.700000
  Q      7.320000   11.730000    5.870000
  Q     12.590000    9.140000    0.080000
  Q     13.510000    9.140000    1.310000
  Q     12.760000    9.030000    0.910000
  Q     15.040000   16.380000   17.860000
  Q     14.440000   16.560000   16.430000
  Q     15.020000   16.360000   17.010000
  Q     13.020000   17.330000    8.710000
  Q     12.190000   17.570000   10.030000
  Q     12.320000   17.510000    9.170000
  Q     18.760000   13.890000    6.320000
  Q     20.210000   14.470000    5.900000
  Q     19.340000   14.520000    6.040000
  Q      6.140000   10.230000    2.520000
  Q      7.220000    9.060000    2.600000
  Q      6.790000    9.750000    2.880000
  Q      7.900000    6.490000   17.640000
  Q      6.630000    6.230000   18.520000
  Q      7.410000    6.550000   18.330000
  Q     19.440000   11.180000   11.450000
  Q     18.000000   11.510000   11.040000
  Q     18.710000   11.060000   11.010000
  Q      3.220000    7.000000    7.730000
  Q      2.150000    5.960000    8.200000
  Q      2.780000    6.250000    7.720000
  Q      6.990000    2.880000   16.390000
  Q      7.950000    1.840000   15.870000
  Q      7.600000    2.330000   16.440000
  Q     13.930000   13.380000    4.940000
  Q     14.350000   14.670000    4.210000
  Q     13.900000   14.220000    4.750000
  Q      2.070000    3.770000   12.960000
  Q      3.390000    3.680000   12.290000
  Q      2.860000    3.500000   12.900000
  Q      7.620000    4.100000   11.440000
  Q      8.290000    2.810000   12.210000
  Q      8.210000    3.640000   11.890000
  Q     18.570000   11.010000    7.660000
  Q     18.870000   10.520000    9.090000
  Q     18.760000   10.450000    8.270000
  Q      4.660000   16.830000   16.320000
  Q      3.620000   17.560000   15.420000
  Q      4.210000   16.980000   15.580000
  Q     13.520000   21.240000   15.130000
  Q     12.290000   21.210000   16.010000
  Q     12.750000   21.020000   15.330000
  Q     19.150000   19.420000    9.260000
  Q     18.010000   18.290000    9.510000
  Q     18.720000   18.670000    9.160000
  Q     20.950000   12.250000   12.780000
  Q     20.180000   11.070000   13.440000
  Q     20.280000   11.860000   13.140000
  Q      4.280000   12.330000   15.410000
  Q      3.770000   11.020000   16.110000
  Q      4.020000   11.510000   15.470000
  Q      8.300000    0.500000   12.400000
  Q      7.070000    0.890000   11.560000
  Q      7.620000    0.970000   12.170000
  Q     14.490000   15.750000    8.470000
  Q     15.440000   16.830000    9.230000
  Q     14.820000   16.540000    8.680000
  Q      1.320000   15.710000   12.570000
  Q      2.500000   15.320000   11.510000
  Q      1.710000   15.470000   11.850000
  Q     16.060000   13.600000   16.030000
  Q     16.140000   14.830000   16.950000
  Q     16.450000   14.130000   16.610000
  Q     16.690000   20.110000    7.410000
  Q     17.650000   21.480000    7.330000
  Q     16.940000   20.970000    7.470000
  Q     12.450000    5.510000    2.890000
  Q     13.030000    4.080000    3.110000
  Q     12.600000    4.800000    3.300000
  Q      9.020000   17.990000    8.420000
  Q      7.560000   18.110000    8.460000
  Q      8.290000   17.840000    8.740000
  Q      5.140000   15.520000   18.170000
  Q      4.840000   16.810000   18.670000
  Q      5.180000   16.310000   18.130000
  Q     14.510000    7.930000    5.440000
  Q     15.770000    7.100000    5.570000
  Q     15.080000    7.480000    5.870000
  Q     10.870000   12.350000   20.930000
  Q      9.710000   11.630000   20.250000
  Q     10.490000   11.970000   20.290000
  Q      3.160000   11.810000    5.000000
  Q      2.070000   11.350000    6.040000
  Q      2.720000   11.250000    5.490000
  Q     11.790000   12.510000    1.580000
  Q     11.160000   13.880000    0.920000
  Q     11.280000   13.040000    1.090000
  Q     10.150000   10.160000    2.860000
  Q     11.040000    9.730000    1.700000
  Q     10.290000    9.880000    2.090000
  Q     18.130000   16.350000    5.070000
  Q     17.860000   17.700000    4.330000
  Q     17.660000   16.960000    4.710000
  Q     14.050000   13.660000   20.020000
  Q     15.270000   12.780000   20.660000
  Q     14.450000   13.020000   20.460000
  Q      9.940000   14.460000    4.320000
  Q     11.460000   14.620000    4.730000
  Q     10.660000   14.270000    4.730000
  Q      6.090000   14.310000   15.960000
  Q      4.660000   14.820000   15.760000
  Q      5.230000   14.250000   15.950000
  Q     10.370000    7.940000    3.380000
  Q     11.490000    7.430000    4.090000
  Q     10.720000    7.450000    3.930000
  Q     13.710000    2.100000   11.770000
  Q     12.290000    2.100000   12.520000
  Q     13.050000    1.790000   12.280000
  Q     12.180000   12.480000   16.090000
  Q     12.830000   13.130000   17.310000
  Q     12.810000   12.670000   16.620000
  Q     18.210000    8.310000   17.520000
  Q     19.320000    8.150000   18.600000
  Q     18.620000    7.920000   18.160000
  Q      8.370000   17.030000   18.610000
  Q      7.220000   16.120000   18.080000
  Q      8.030000   16.340000   18.270000
  Q      8.120000    6.730000    2.220000
  Q      7.900000    7.410000    0.900000
  Q      7.860000    7.340000    1.720000
  Q      4.250000   13.240000    3.500000
  Q      4.040000   13.960000    4.900000
  Q      3.850000   13.420000    4.210000
  Q      7.570000    4.090000    7.840000
  Q      6.480000    4.940000    8.390000
  Q      7.220000    4.570000    8.400000
  Q      8.850000   -0.280000   15.620000
  Q      9.530000   -0.090000   14.160000
  Q      9.310000    0.120000   14.980000
  Q     14.320000   19.160000   15.740000
  Q     15.760000   18.510000   15.690000
  Q     15.160000   19.090000   15.530000
  Q      5.730000   13.520000   20.400000
  Q      6.150000   13.320000   18.920000
  Q      5.650000   13.590000   19.560000
  Q     14.480000    3.990000   10.270000
  Q     14.460000    3.940000   11.840000
  Q     14.660000    3.660000   11.040000
  Q     17.010000    4.140000   16.250000
  Q     15.420000    4.160000   16.120000
  Q     16.190000    4.380000   16.440000
  Q     13.290000    0.550000    5.060000
  Q     13.310000    2.090000    5.260000
  Q     13.120000    1.350000    4.880000
  Q     17.240000   14.070000    3.190000
  Q     18.130000   13.160000    2.550000
  Q     17.570000   13.360000    3.160000
  Q     15.690000   19.840000   12.080000
  Q     14.800000   20.100000   10.930000
  Q     15.020000   19.700000   11.640000
  Q     17.010000    4.650000    8.500000
  Q     16.380000    3.240000    8.520000
  Q     17.010000    3.810000    8.540000
  Q     11.180000   18.720000    7.870000
  Q     10.380000   18.000000    6.750000
  Q     10.510000   18.570000    7.360000
  Q     12.960000    9.720000   19.820000
  Q     11.410000    9.830000   19.900000
  Q     12.180000    9.460000   20.010000
  Q      4.810000    8.510000    4.340000
  Q      4.330000    7.580000    3.120000
  Q      4.240000    8.040000    3.830000
  Q     16.900000    7.120000    8.910000
  Q     17.030000    6.600000   10.300000
  Q     16.910000    6.510000    9.460000
  Q      8.780000   15.290000   19.460000
  Q      9.100000   13.860000   20.020000
  Q      9.040000   14.720000   20.040000
  Q      7.340000    8.810000    4.840000
  Q      7.290000    9.010000    6.420000
  Q      7.160000    8.620000    5.660000
  Q      6.360000    2.850000    9.250000
  Q      5.940000    1.450000    8.980000
  Q      6.140000    2.100000    9.460000
  Q      2.530000    6.930000   14.630000
  Q      2.240000    5.840000   15.700000
  Q      2.020000    6.430000   15.140000
  Q     13.020000    9.000000    3.560000
  Q     12.810000    9.150000    5.120000
  Q     13.160000    8.830000    4.350000
  Q      9.430000    9.580000   22.030000
  Q      9.280000    8.450000   21.070000
  Q      9.280000    9.260000   21.260000
  Q      4.210000    3.900000    2.810000
  Q      5.250000    5.030000    3.140000
  Q      4.580000    4.670000    2.730000
  Q     19.450000   16.940000    8.700000
  Q     19.590000   15.580000    7.960000
  Q     19.670000   16.110000    8.610000
  Q      8.550000   13.590000    2.890000
  Q      7.780000   14.530000    3.840000
  Q      8.390000   14.330000    3.280000
  Q      2.040000   12.580000   13.280000
  Q      2.830000   11.510000   13.950000
  Q      2.540000   11.920000   13.250000
  Q     11.940000   21.050000    9.410000
  Q     11.630000   22.350000    8.620000
  Q     11.920000   21.580000    8.740000
  Q      6.420000    8.060000    8.770000
  Q      5.290000    7.460000    9.470000
  Q      6.080000    7.510000    9.290000
  Q     10.690000    1.790000   14.780000
  Q     10.530000    3.230000   14.150000
  Q     10.900000    2.480000   14.320000
  Q     19.830000   15.080000   14.500000
  Q     21.240000   15.970000   14.740000
  Q     20.670000   15.280000   14.710000
  Q     17.110000   11.540000    3.720000
  Q     15.900000   10.540000    3.500000
  Q     16.590000   10.860000    3.890000
  Q      1.290000   10.330000   13.160000
  Q      1.180000    9.270000   14.140000
  Q      0.970000    9.640000   13.450000
  Q      4.330000    2.830000   10.320000
  Q      4.650000    4.260000   10.790000
  Q      4.160000    3.590000   10.620000
  Q      3.640000   19.220000    9.360000
  Q      3.270000   17.920000    8.480000
  Q      3.780000   18.440000    8.980000
  Q      7.590000   10.660000    8.320000
  Q      6.220000   10.370000    7.800000
  Q      7.020000   10.160000    7.970000
  Q      9.070000    3.450000   17.540000
  Q      9.910000    4.530000   18.310000
  Q      9.730000    4.040000   17.640000
  Q      2.350000   11.100000   10.030000
  Q      1.250000    9.990000   10.000000
  Q      1.540000   10.820000    9.960000
  Q      9.350000    4.760000    2.990000
  Q     10.110000    5.450000    1.790000
  Q      9.440000    5.090000    2.210000
  Q      7.790000   18.140000   13.070000
  Q      9.180000   18.470000   13.720000
  Q      8.590000   18.430000   13.110000
  Q      2.400000    4.720000    9.900000
  Q      1.480000    5.630000   10.800000
  Q      1.680000    5.090000   10.170000
  Q      4.600000   16.920000   10.390000
  Q      4.980000   16.500000   11.950000
  Q      4.690000   16.420000   11.100000
  Q     11.980000    5.970000    0.240000
  Q     11.590000    7.240000    1.220000
  Q     11.780000    6.420000    0.970000
  Q     18.090000   17.580000   15.860000
  Q     17.050000   16.590000   15.820000
  Q     17.490000   17.170000   15.500000
  Q     13.270000    6.070000    8.770000
  Q     14.760000    6.100000    9.210000
  Q     13.910000    5.980000    9.290000
  Q     10.020000    3.980000   10.600000
  Q     11.350000    4.030000    9.770000
  Q     10.720000    4.350000   10.270000
  Q     11.510000   19.680000   14.440000
  Q     11.660000   18.340000   13.630000
  Q     11.370000   18.830000   14.240000
  Q      8.730000    2.680000    3.550000
  Q      7.360000    3.190000    4.060000
  Q      7.910000    2.590000    3.850000
  Q     16.040000   18.100000   10.970000
  Q     16.980000   16.870000   11.000000
  Q     16.590000   17.540000   10.640000
  Q     17.300000   12.090000   18.930000
  Q     17.420000   12.940000   20.180000
  Q     17.240000   12.240000   19.750000
  Q     15.700000   17.740000    7.360000
  Q     16.430000   17.870000    6.000000
  Q     15.960000   18.140000    6.640000
  Q     16.960000   16.750000   13.500000
  Q     17.800000   15.580000   13.120000
  Q     17.240000   16.170000   12.960000
  Q     18.690000   13.110000   13.850000
  Q     17.840000   13.540000   14.920000
  Q     18.290000   13.670000   14.250000
  Q     12.600000    5.270000    5.200000
  Q     13.760000    5.860000    6.010000
  Q     13.030000    5.460000    5.900000
  Q      3.720000   15.960000    6.260000
  Q      5.010000   14.940000    6.210000
  Q      4.160000   15.190000    6.130000
  Q     17.230000    6.470000   14.510000
  Q     16.510000    6.290000   15.840000
  Q     16.630000    6.600000   15.080000
  Q     12.690000   19.980000   11.560000
  Q     12.720000   21.470000   11.720000
  Q     12.430000   20.750000   11.410000
  Q     11.300000    2.560000    7.360000
  Q     12.360000    3.670000    7.000000
  Q     11.990000    3.060000    7.470000
  Q      6.750000   20.670000   15.650000
  Q      7.570000   19.570000   16.360000
  Q      7.300000   20.370000   16.250000
  Q     16.640000    6.560000    3.320000
  Q     17.680000    7.500000    4.110000
  Q     16.930000    7.240000    3.810000
  Q      9.290000    5.950000   16.480000
  Q      9.010000    7.300000   15.940000
  Q      8.870000    6.510000   16.050000
  Q     19.560000   13.790000   10.900000
  Q     19.350000   15.220000   10.210000
  Q     19.130000   14.480000   10.700000
  Q      6.000000    5.750000   11.960000
  Q      6.130000    5.950000   10.530000
  Q      5.860000    5.540000   11.180000
  Q     17.300000    8.010000   11.560000
  Q     18.120000    9.150000   11.100000
  Q     17.970000    8.350000   11.220000
  Q      7.150000   16.490000    5.360000
  Q      7.010000   18.020000    5.780000
  Q      7.010000   17.360000    5.250000
  Q     16.700000    7.670000   18.750000
  Q     15.600000    8.850000   19.130000
  Q     15.960000    8.040000   19.070000
  Q     18.730000   19.340000   12.290000
  Q     17.680000   18.870000   13.260000
  Q     17.960000   19.310000   12.580000
  Q      0.130000    7.670000    9.550000
  Q      0.500000    8.370000    8.290000
  Q      0.560000    8.220000    9.110000
  Q      3.930000   19.470000   12.740000
  Q      5.080000   20.400000   13.130000
  Q      4.690000   19.780000   12.690000
  Q      3.630000    8.720000    6.180000
  Q      4.920000    8.080000    6.540000
  Q      4.190000    8.400000    6.740000
  Q     10.870000    2.640000   17.180000
  Q     12.280000    2.530000   16.830000
  Q     11.560000    2.220000   17.090000
  Q     11.790000   16.350000   16.850000
  Q     10.580000   15.580000   17.310000
  Q     11.180000   16.130000   17.390000
  Q      6.350000   19.490000    7.580000
  Q      5.470000   18.360000    7.640000
  Q      6.150000   18.730000    7.400000
  Q     15.930000   12.810000    2.230000
  Q     16.120000   11.570000    1.400000
  Q     15.770000   12.290000    1.590000
  Q      9.200000   14.730000   15.920000
  Q      9.610000   13.280000   16.170000
  Q      9.490000   14.090000   16.370000
  Q      7.110000   14.650000    6.250000
  Q      6.950000   13.540000    5.410000
  Q      6.800000   14.310000    5.600000
  Q      9.570000   12.130000    1.710000
  Q      8.340000   11.190000    1.950000
  Q      8.790000   11.910000    1.950000
  Q     20.700000    6.170000   10.730000
  Q     19.680000    7.320000   10.370000
  Q     20.370000    6.800000   10.270000
  Q      7.190000    5.700000    4.800000
  Q      6.080000    4.760000    5.410000
  Q      6.630000    5.040000    4.820000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   21.883029   24.906590   21.316111
   1 H     1.0000    0     1.008   20.730296   25.756967   19.747638
   2 H     1.0000    0     1.008   23.659371   25.945940   21.467289
   3 C     6.0000    0    12.011   22.355460   22.128693   21.013755
   4 H     1.0000    0     1.008   23.281426   21.637364   19.313001
   5 H     1.0000    0     1.008   23.659371   21.410597   22.487741
   6 C     6.0000    0    12.011   19.917713   20.446837   21.221624
   7 H     1.0000    0     1.008   18.122474   21.561775   21.051549
   8 H     1.0000    0     1.008   19.879919   19.842124   23.205837
   9 C     6.0000    0    12.011   19.709844   18.273652   19.520871
  10 H     1.0000    0     1.008   21.486186   17.215405   19.842124
  11 H     1.0000    0     1.008   19.520871   18.462624   17.498864
  12 O     8.0000    0    15.999   17.725631   16.742974   20.314556
  13 H     1.0000    0     1.008   17.498864   15.231193   19.350796
  14 O     8.0000    0    15.999   20.654707   25.379022   23.659371
  15 H     1.0000    0     1.008   18.840570   25.567995   23.375912
  16 O     8.0000    0    15.999   22.790097   17.631145   26.626241
  17 H     1.0000    0     1.008   22.449946   16.402823   25.284536
  18 H     1.0000    0     1.008   23.394810   16.459515   27.873460
  19 O     8.0000    0    15.999   15.306782   26.380577   22.053104
  20 H     1.0000    0     1.008   14.116254   26.059323   20.673604
  21 H     1.0000    0     1.008   15.873700   28.213611   21.712953
  22 O     8.0000    0    15.999   26.078221   22.128693   14.872145
  23 H     1.0000    0     1.008   24.320775   22.865686   14.456405
  24 H     1.0000    0     1.008   25.964837   20.881474   16.251645
  25 O     8.0000    0    15.999   24.169597   28.912810   25.511303
  26 H     1.0000    0     1.008   25.794762   28.364789   24.717618
  27 H     1.0000    0     1.008   22.997967   27.665591   25.038871
  28 O     8.0000    0    15.999   27.457721   18.783878   19.199618
  29 H     1.0000    0     1.008   28.534865   20.144481   19.861022
  30 H     1.0000    0     1.008   28.402584   18.084679   17.839015
  31 O     8.0000    0    15.999   24.094008   33.580433   22.544433
  32 H     1.0000    0     1.008   24.339673   31.879680   23.489296
  33 H     1.0000    0     1.008   25.813659   34.128454   22.336563
  34 O     8.0000    0    15.999   27.684488   26.796317   14.116254
  35 H     1.0000    0     1.008   27.193159   26.985289   12.472192
  36 H     1.0000    0     1.008   27.117570   25.038871   14.456405
  37 O     8.0000    0    15.999   14.758761   16.686282   24.982179
  38 H     1.0000    0     1.008   15.741419   16.875254   23.432604
  39 H     1.0000    0     1.008   15.590241   17.102022   26.550652
  40 O     8.0000    0    15.999   17.423275   12.472192   17.309891
  41 H     1.0000    0     1.008   18.500419   11.187179   18.160268
  42 H     1.0000    0     1.008   15.854802   11.659610   17.215405
  43 O     8.0000    0    15.999   14.286330   27.797871   15.098912
  44 H     1.0000    0     1.008   15.533549   29.139577   15.646932
  45 H     1.0000    0     1.008   13.039110   27.646693   16.440617
  46 O     8.0000    0    15.999   22.336563   18.084679   11.943069
  47 H     1.0000    0     1.008   20.975960   18.651597   10.941514
  48 H     1.0000    0     1.008   21.977515   16.516206   12.850138
  49 O     8.0000    0    15.999   28.534865   27.306543   23.734960
  50 H     1.0000    0     1.008   28.969502   26.380577   25.303433
  51 H     1.0000    0     1.008   30.027748   28.421481   23.659371
  52 O     8.0000    0    15.999   17.555556   30.991509   20.768090
  53 H     1.0000    0     1.008   17.668939   32.219831   22.147590
  54 H     1.0000    0     1.008   16.742974   32.030858   19.464179
  55 O     8.0000    0    15.999   21.712953   13.360364   14.588686
  56 H     1.0000    0     1.008   22.204282   11.999761   13.398158
  57 H     1.0000    0     1.008   20.238967   12.925727   15.495754
  58 O     8.0000    0    15.999   29.309652   15.457960   22.412152
  59 H     1.0000    0     1.008   28.326995   13.965076   22.676714
  60 H     1.0000    0     1.008   28.383687   16.440617   21.259419
  61 O     8.0000    0    15.999   21.353905   24.396364   13.870590
  62 H     1.0000    0     1.008   20.635809   24.887693   12.283220
  63 H     1.0000    0     1.008   21.202727   25.832556   14.928836
  64 O     8.0000    0    15.999   30.859228   16.440617   15.646932
  65 H     1.0000    0     1.008   30.386796   16.251645   13.889487
  66 H     1.0000    0     1.008   32.219831   17.574453   15.722521
  67 O     8.0000    0    15.999   23.016864   11.980864   23.772755
  68 H     1.0000    0     1.008   22.620022   11.508432   22.053104
  69 H     1.0000    0     1.008   21.731851   11.111590   24.698721
  70 O     8.0000    0    15.999   17.933501   17.517761   29.177372
  71 H     1.0000    0     1.008   17.668939   17.782323   31.010406
  72 H     1.0000    0     1.008   19.577563   16.705179   29.082885
  73 O     8.0000    0    15.999   28.194714   19.426385   26.078221
  74 H     1.0000    0     1.008   26.493960   19.388590   25.889248
  75 H     1.0000    0     1.008   28.723837   17.876809   25.246741
  76 O     8.0000    0    15.999   10.828131   26.626241   18.840570
  77 H     1.0000    0     1.008   10.223418   25.076666   19.690946
  78 H     1.0000    0     1.008   10.053343   27.854563   20.087789
  79 O     8.0000    0    15.999   24.604234   31.558426   29.177372
  80 H     1.0000    0     1.008   23.508193   32.994618   28.912810
  81 H     1.0000    0     1.008   24.396364   30.235618   27.892358
  82 O     8.0000    0    15.999   20.031097   22.714508   28.156919
  83 H     1.0000    0     1.008   20.163378   20.919268   28.383687
  84 H     1.0000    0     1.008   20.654707   23.262529   26.550652
  85 O     8.0000    0    15.999   30.500180   22.733405   21.108241
  86 H     1.0000    0     1.008   30.330104   23.678268   19.464179
  87 H     1.0000    0     1.008   30.141132   24.037316   22.393255
  88 O     8.0000    0    15.999   27.041981   22.166488   10.034446
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  90 H     1.0000    0     1.008   28.478173   21.164933   10.015549
  91 O     8.0000    0    15.999   16.062672   23.205837   15.741419
  92 H     1.0000    0     1.008   15.835905   24.925488   15.382371
  93 H     1.0000    0     1.008   17.820117   22.865686   15.514652
  94 O     8.0000    0    15.999   21.996412   12.925727   30.027748
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 154 Q     0.6645    0     0.000   11.621816   17.423275   23.375912
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 242 Q     0.6645    0     0.000   20.692501   30.689152   15.590241
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 248 Q     0.6645    0     0.000   15.212295   20.144481   38.626002
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 254 Q     0.6645    0     0.000   30.670255   30.273413    6.387274
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 260 Q     0.6645    0     0.000   12.642268   21.183830   10.771439
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 503 Q     0.6645    0     0.000    9.410836   31.180481   22.582227
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 506 Q     0.6645    0     0.000   21.901926   13.681617    2.305466
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 509 Q     0.6645    0     0.000   32.219831   31.350557   29.895467
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 511 Q     0.6645    0     0.000   25.076666   11.470638   16.572898
 512 Q     0.6645    0     0.000   27.892358   11.527329   17.404378
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 514 Q     0.6645    0     0.000   18.935056    7.521110   20.031097
 515 Q     0.6645    0     0.000   21.448392    7.615596   18.462624
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 517 Q     0.6645    0     0.000   21.750748   37.189810   27.287645
 518 Q     0.6645    0     0.000   22.034207   34.657577   25.756967
 519 Q    -1.3290    0     0.000   21.486186   35.583543   26.909700
 520 Q     0.6645    0     0.000   16.497309    5.064466    6.708528
 521 Q     0.6645    0     0.000   13.908384    6.028226    7.672288
 522 Q    -1.3290    0     0.000   14.947734    4.894391    7.275446
 523 Q     0.6645    0     0.000   30.311207   34.204043   20.730296
 524 Q     0.6645    0     0.000   32.087550   31.879680   20.786987
 525 Q    -1.3290    0     0.000   31.350557   33.145796   20.106686
 526 Q     0.6645    0     0.000   32.692262   22.846789   35.772516
 527 Q     0.6645    0     0.000   32.919029   24.453056   38.134673
 528 Q    -1.3290    0     0.000   32.578879   23.130248   37.322091
 529 Q     0.6645    0     0.000   29.668700   33.523742   13.908384
 530 Q     0.6645    0     0.000   31.048200   33.769406   11.338357
 531 Q    -1.3290    0     0.000   30.160029   34.279632   12.547782
 532 Q     0.6645    0     0.000   32.049755   31.652913   25.511303
 533 Q     0.6645    0     0.000   33.637125   29.441933   24.793207
 534 Q    -1.3290    0     0.000   32.578879   30.556872   24.490851
 535 Q     0.6645    0     0.000   35.318981   24.774310   26.172707
 536 Q     0.6645    0     0.000   33.712714   25.586892   28.194714
 537 Q    -1.3290    0     0.000   34.563091   25.832556   26.928597
 538 Q     0.6645    0     0.000   23.810549    9.958857    9.826576
 539 Q     0.6645    0     0.000   26.002632   11.073795   11.357254
 540 Q    -1.3290    0     0.000   24.623132   10.317905   11.149384
 541 Q     0.6645    0     0.000    7.029781   30.160029   11.829686
 542 Q     0.6645    0     0.000    9.467528   28.232508   11.735199
 543 Q    -1.3290    0     0.000    7.861261   28.704940   11.584021
 544 Q     0.6645    0     0.000   32.559981   12.226528   27.419926
 545 Q     0.6645    0     0.000   31.199378   11.886377   29.933262
 546 Q    -1.3290    0     0.000   31.426146   12.472192   28.497070
 547 Q     0.6645    0     0.000   23.980625   37.756728   21.845234
 548 Q     0.6645    0     0.000   24.037316   40.572420   22.147590
 549 Q    -1.3290    0     0.000   23.489296   39.211817   21.561775
 550 Q     0.6645    0     0.000   21.353905    4.837699   13.908384
 551 Q     0.6645    0     0.000   23.357015    6.935295   13.228083
 552 Q    -1.3290    0     0.000   22.657816    5.782562   14.116254
 553 Q     0.6645    0     0.000   12.755651   39.060639   29.574214
 554 Q     0.6645    0     0.000   14.305227   36.981940   30.915920
 555 Q    -1.3290    0     0.000   13.795001   38.493721   30.708050
 556 Q     0.6645    0     0.000   31.445043   12.396603    6.273891
 557 Q     0.6645    0     0.000   33.410358   14.172946    7.766774
 558 Q    -1.3290    0     0.000   31.993063   13.681617    7.199857
 559 Q     0.6645    0     0.000   17.555556   11.243870   31.142687
 560 Q     0.6645    0     0.000   17.026432   13.795001   30.122235
 561 Q    -1.3290    0     0.000   16.761871   12.302117   30.330104
 562 Q     0.6645    0     0.000   36.963043   26.059323   20.598015
 563 Q     0.6645    0     0.000   36.566201   28.761632   19.294104
 564 Q    -1.3290    0     0.000   36.150461   27.363234   20.220070
 565 Q     0.6645    0     0.000   11.338357   10.865925   22.601125
 566 Q     0.6645    0     0.000   11.584021   11.243870   19.898816
 567 Q    -1.3290    0     0.000   11.073795   10.469083   21.127138
 568 Q     0.6645    0     0.000   32.692262   15.136706   21.845234
 569 Q     0.6645    0     0.000   34.241838   17.290994   20.975960
 570 Q    -1.3290    0     0.000   33.958379   15.779213   21.202727
 571 Q     0.6645    0     0.000   13.511542   31.161584   10.128932
 572 Q     0.6645    0     0.000   13.246980   34.052865   10.922617
 573 Q    -1.3290    0     0.000   13.246980   32.805646    9.921062
 574 Q     0.6645    0     0.000   31.558426   14.494199   35.432365
 575 Q     0.6645    0     0.000   29.479728   16.724076   36.150461
 576 Q    -1.3290    0     0.000   30.160029   15.193398   36.037077
 577 Q     0.6645    0     0.000   35.394570   36.547303   23.224734
 578 Q     0.6645    0     0.000   33.410358   35.659132   25.057769
 579 Q    -1.3290    0     0.000   33.939481   36.490612   23.772755
 580 Q     0.6645    0     0.000    0.245664   14.494199   18.046885
 581 Q     0.6645    0     0.000    0.944863   15.817008   15.665830
 582 Q    -1.3290    0     0.000    1.058247   15.533549   17.215405
 583 Q     0.6645    0     0.000    7.426624   36.792968   24.075111
 584 Q     0.6645    0     0.000    9.599809   38.550413   24.812104
 585 Q    -1.3290    0     0.000    8.862816   37.378783   23.980625
 586 Q     0.6645    0     0.000    6.859706   16.478412   11.678508
 587 Q     0.6645    0     0.000    9.297453   15.268987   12.358809
 588 Q    -1.3290    0     0.000    7.917953   15.873700   12.736754
 589 Q     0.6645    0     0.000   20.541323    4.988877   32.465495
 590 Q     0.6645    0     0.000   23.205837    4.781007   31.804091
 591 Q    -1.3290    0     0.000   21.845234    4.195192   32.295420
 592 Q     0.6645    0     0.000   22.279871   30.897022   31.841885
 593 Q     0.6645    0     0.000   19.993302   29.441933   32.711159
 594 Q    -1.3290    0     0.000   21.127138   30.481283   32.862337
 595 Q     0.6645    0     0.000   11.999761   36.830762   14.324124
 596 Q     0.6645    0     0.000   10.336802   34.695372   14.437508
 597 Q    -1.3290    0     0.000   11.621816   35.394570   13.983973
 598 Q     0.6645    0     0.000   30.103337   24.207392    4.214089
 599 Q     0.6645    0     0.000   30.462385   21.864131    2.645617
 600 Q    -1.3290    0     0.000   29.800981   23.224734    3.004665
 601 Q     0.6645    0     0.000   17.385480   27.835666   30.084440
 602 Q     0.6645    0     0.000   18.160268   25.095563   30.556872
 603 Q    -1.3290    0     0.000   17.933501   26.626241   30.934817
 604 Q     0.6645    0     0.000   13.435953   27.684488   11.810788
 605 Q     0.6645    0     0.000   13.133597   25.586892   10.223418
 606 Q    -1.3290    0     0.000   12.850138   27.041981   10.582466
 607 Q     0.6645    0     0.000   18.084679   22.922378    3.231432
 608 Q     0.6645    0     0.000   15.760316   21.146035    3.684966
 609 Q    -1.3290    0     0.000   16.610693   22.506638    3.684966
 610 Q     0.6645    0     0.000   39.117331   11.659610   20.276761
 611 Q     0.6645    0     0.000   37.189810   13.832795   19.596460
 612 Q    -1.3290    0     0.000   38.493721   12.850138   19.407487
 613 Q     0.6645    0     0.000   13.587131   10.771439    9.070685
 614 Q     0.6645    0     0.000   11.489535    8.995096   10.223418
 615 Q    -1.3290    0     0.000   12.528884    9.524220    9.108480

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.124055158789     0.00000000     0.00000000
 H      1   2   0     1.092016483392   108.63850139     0.00000000
 C      1   2   3     1.499666629621   113.83494118   235.80158124
 H      4   1   2     1.057213318115   114.15168630    57.86520049
 H      4   1   2     1.108557621416   111.38905962   174.08804175
 C      4   1   2     1.571082429410   114.26347931   293.54795796
 H      7   4   1     1.121918000569   113.06312953    15.30181648
 H      7   4   1     1.097861557757   104.30234633   264.86176296
 C      7   4   1     1.464445287472   117.61306874   141.51313858
 H     10   7   4     1.107293998900   103.82914332    53.60026381
 H     10   7   4     1.079305332147   122.92018047   293.59444025
 O     10   7   4     1.391042774324   109.17211889   167.97005654
 H     13  10   7     0.956294933585   114.88662432   182.64871297
 O      1   2   3     1.422181423026   108.99027256   112.64763460
 H     15   1   2     0.976780425684   109.46890242    26.73690365
 O      9   7   4     2.648886558537   140.50403533   306.88744527
 H     17   9   7     0.979285453788    71.99524013   295.25562335
 H     17   9   7     0.960416576283   161.51646312   237.79175908
 O     16  15   1     2.042498470012   166.90599563   321.85925419
 H     20  16  15     0.979132268899   143.90584964    64.26544934
 H     20  16  15     1.031164390386    89.51304229   313.01575302
 O      5   4   1     2.789354764099   160.08538693    16.68494438
 H     23   5   4     1.032182154467    74.73554038   284.36846728
 H     23   5   4     0.985951317257    44.07209069   140.04897580
 O      3   1   2     2.667845572742   116.24926535   108.54423290
 H     26   3   1     1.000049998750    65.13348998   157.06560945
 H     26   3   1     0.939414711403    46.07502305    10.74824759
 O     25  23   5     2.071183236703   153.27871041   239.31548095
 H     29  25  23     0.982751240142    95.55684376    38.85181348
 H     29  25  23     0.951472542956    80.72853065   295.06998523
 O     26   3   1     2.927012128434    93.72484535   247.31067812
 H     32  26   3     1.037737924526     7.24801982   291.80687619
 H     32  26   3     0.961405221538   107.63669252   260.20126330
 O     23   5   4     2.642612343875   112.66306555     1.57992367
 H     35  23   5     0.913509715329    98.91251827   228.68585862
 H     35  23   5     0.993629709701     2.04854420    62.96222594
 O     13  10   7     2.926892550129   131.73316895   347.78303907
 H     38  13  10     0.976114747353     5.29316043    40.19116831
 H     38  13  10     0.964831591523   118.62066384   324.92765250
 O     14  13  10     1.816480112746   172.85461627     4.88662144
 H     41  14  13     0.994886928249   105.53451130    86.61851736
 H     41  14  13     0.936108968016   114.86511846   198.85434064
 O     21  20  16     3.091439794012   129.86985197   290.04297095
 H     44  21  20     1.011830025251    87.38158979   341.22996610
 H     44  21  20     0.972676719162    42.20222162   222.26750051
 O     24  23   5     3.045045155659    95.15493643   262.15000087
 H     47  24  23     0.943027040970   104.14824583   200.26891273
 H     47  24  23     0.977445650663   123.92195105    68.67718506
 O     27  26   3     1.639054605558   173.25749529   241.03885069
 H     50  27  26     0.990908673895    96.23167037     2.76868873
 H     50  27  26     0.986813052204   121.11812531   259.18475472
 O     22  20  16     1.789692711054   165.03787866    46.28492843
 H     53  22  20     0.979285453788   111.55491468   229.12432216
 H     53  22  20     0.981580358402   116.02545767   115.10912373
 O     49  47  24     1.911779275963   172.89223111   277.23458473
 H     56  49  47     0.991413132856   108.02226998   296.96742057
 H     56  49  47     0.944298681562   121.18926573   166.96125223
 O     29  25  23     2.635905916379   170.20127121   253.54411743
 H     59  29  31     0.956085770211   116.35563305   266.11720655
 H     59  29  31     0.939467934525    10.81063065   260.66271817
 O     24  23   5     1.793627609065   174.96269017    80.16245848
 H     62  24  23     0.957914401186   128.41617514   113.93747728
 H     62  24  23     0.947417542586   109.51277862   343.94439646
 O     31  29  25     1.947434209415   167.23022873   158.18338494
 H     65  31  29     0.968194195397   116.48290411   173.18447480
 H     65  31  29     0.938083151965   101.60831654   289.95683038
 O     18  17   9     2.491104172852   146.53123848   183.80223407
 H     68  18  17     0.966798841538   121.26637047   192.03414623
 H     68  18  17     0.956085770211   101.63661508    80.43475843
 O     40  38  13     1.875659883881   164.95943894   327.92809852
 H     71  40  38     0.990000000000   130.48124701   201.48223780
 H     71  40  38     0.971750996912   120.12213892   350.73022168
 O     59  29  31     2.919195094542    82.71146332   154.26343892
 H     74  59  29     0.905759349938    96.40580691    65.31098968
 H     74  59  29     0.971802449061    14.95440462   180.68287990
 O     46  44  21     1.809253989909   167.34978800   291.82132712
 H     77  46  44     0.988584847143   140.93366546     5.24120760
 H     77  46  44     1.013015300970   121.84026287   169.08792373
 O     26   3   1     2.403435041768   179.45175699    30.81723269
 H     80  26  28     0.966229786334   106.48557870   276.35715978
 H     80  26  28     0.982089608946    10.00404940    49.36302758
 O     15   1   2     2.785928929460   135.23720666   143.91402197
 H     83  15   1     0.960104161016   126.79311145   338.18939896
 H     83  15   1     0.956817641978    17.60353821    18.34748109
 O     30  29  25     1.842308334671   178.90472180    57.57563394
 H     86  30  29     1.007472083980    90.53096019   285.23608158
 H     86  30  29     0.987218314255   131.13729432    33.56612638
 O     23   5   4     2.610383113644   158.52932425   247.06924938
 H     89  23   5     0.989039938526    18.90532826   307.56296717
 H     89  23   5     0.926606712689    99.58126176   229.15036752
 O     44  21  20     2.627565413077    67.15235178    96.72441302
 H     92  44  21     0.937336652436    14.10102670   242.96940223
 H     92  44  21     0.954829827770   120.43239021   248.68274526
 O     19  17   9     2.311730953204   138.97542652   355.16783391
 H     95  19  17     0.977854794947   125.79004477    84.01310674
 H     95  19  17     1.036629152590   108.23066244   215.57803523
 Q     35  23   5     2.099380861111   108.25015492    74.64175357
 Q     98  35  23     1.596182946908   149.41199238    27.59002267
 Q     98  35  23     0.849941174435   126.48513468    25.74013023
 Q     78  77  46     2.496998197837   111.31037161   303.29149046
 Q    101  78  77     1.605833117108   139.82124383   347.98857629
 Q    101  78  77     0.859941858500   131.50618805    17.69836587
 Q    101  78  77     3.951012528454   128.85988558   191.68452867
 Q    104 101  78     1.521906698849    44.97552744   226.53161143
 Q    105 104 101     0.821218606706    25.63463110    80.67484401
 Q     22  20  16     3.037252047493    88.94802326   270.48839016
 Q    107  22  20     1.527481587450    73.21443104     2.25591715
 Q    107  22  20     0.823711114408    94.74147227    15.09988198
 Q     74  59  29     2.679776110051   175.11723985   285.59377358
 Q    110  74  75     1.457875166124    36.44797268   232.22166384
 Q    111 110  74     0.803554602998    26.87025924   187.78608181
 Q    110  74  75     2.739306481575   105.89788891    79.65846181
 Q    113 110  74     1.529803909003   126.24079020   137.89110704
 Q    113 110  74     0.850058821494   142.95178200   108.61673194
 Q     42  41  14     5.495288891405   109.01171253   172.27567954
 Q    116  42  41     1.467412689055    81.94813472    42.89119371
 Q    116  42  41     0.813695274658    68.72440222    66.77855009
 Q     96  95  19     2.338076132208   103.35762577   267.46686042
 Q    119  96  95     1.563105882530   121.35201196   134.14795574
 Q    119  96  95     0.852877482409    98.84745620   141.91413782
 Q    114 113 110     3.158369832683    81.10734672    90.72933866
 Q    122 114 113     1.514628667364   116.95725560   268.26797685
 Q    123 122 114     0.844866853415    27.02809557   352.48590558
 Q     38  13  10     3.824460746301   128.14640840   170.60635435
 Q    125  38  13     1.544312144613    66.22654175   273.01358608
 Q    126 125  38     0.834925146345    23.82589807   196.54351367
 Q     34  32  26     4.929726158723   130.50260815   170.16832035
 Q    128  34  32     1.517563837208    51.47396830    15.58883215
 Q    129 128  34     0.814432317630    24.24944278    49.40550307
 Q     89  23   5     3.199328054451   158.26617029    24.66104379
 Q    131  89  23     1.507348665704    28.10906291   341.25163545
 Q    131  89  23     0.815904406165    52.76727779   333.60222006
 Q     59  29  31     3.784521105768   118.68993300    75.19416174
 Q    134  59  29     1.526335480817   172.16323520    17.47786279
 Q    135 134  59     0.826317130405    26.39028729    80.38868239
 Q     66  65  31     5.134091935289   124.95030694   227.38782501
 Q    137  66  65     1.589779858974    45.66289909   342.17743395
 Q    138 137  66     0.855219270129    22.78637022    67.99495770
 Q    102 101  78     2.925508502808    79.61062646   326.79288524
 Q    140 102 101     1.561953904570    88.62687920   359.57787856
 Q    140 102 101     0.838450952650    93.25090128   335.88677422
 Q     91  89  23     2.702369330791   114.62061036   275.63550870
 Q    143  91  89     1.597404144229    92.16132723    73.29291853
 Q    144 143  91     0.844985206971    22.43744255   126.66016693
 Q    139 138 137     4.963033346654    90.86531155   136.61173800
 Q    146 139 138     1.576578574001    62.32984082   134.44493487
 Q    146 139 138     0.858661749468    39.40118228   141.26756286
 Q     40  38  13     1.944453650772    96.10126330   111.18984616
 Q    149  40  38     1.493854075872   132.78404561    75.98901608
 Q    149  40  38     0.805108688315   150.22329414   106.17217875
 Q     97  95  19     2.292356865761   145.87250240   324.12782803
 Q    152  97  95     1.543340532741    72.80477638   129.63022546
 Q    152  97  95     0.832646383527    53.71448620   148.33852531
 Q     38  13  10     1.905308373991    95.09246116   117.62591932
 Q    155  38  13     1.427340183698   132.29221990    55.71731688
 Q    155  38  13     0.795801482783   158.47495340    67.88736174
 Q    123 122 114     2.187807121297   134.22878647   255.28901842
 Q    158 123 122     1.542368308803   112.73307754    10.87438932
 Q    159 158 123     0.845103543952    25.51884675   136.32959487
 Q     36  35  23     7.049553177330   137.12934222   157.16393952
 Q    161  36  35     1.519901312586    20.49070468   313.59223372
 Q    161  36  35     0.849705831450    45.05141352   292.91080782
 Q    160 159 158     1.885338165953   112.95101100   231.87494283
 Q    164 160 159     1.537042614894   150.14236822   292.78191256
 Q    165 164 160     0.837675354777    23.98126267   179.34255025
 Q    162 161  36     2.810355849354   123.83234723   247.66048726
 Q    167 162 161     1.467412689055    55.77992008   183.14069378
 Q    167 162 161     0.826196102629    84.30027349   179.74973998
 Q    117 116  42     2.505773333724   137.77353483    11.24998666
 Q    170 117 116     1.667153262301    91.72976212   127.78123357
 Q    171 170 117     0.871378218686    21.32034318    39.47628089
 Q     81  80  26     3.152475217983   131.48114363    90.43830086
 Q    173  81  80     1.540324641107   141.06017277   338.35621307
 Q    173  81  80     0.831925477432   156.23274181   298.73460509
 Q    105 104 101     3.709892181722    86.64625595   218.27612710
 Q    176 105 104     1.539155612666   105.14981767   145.55476591
 Q    177 176 105     0.829819257429    25.32236918   225.10537846
 Q     66  65  31     3.193665605539   100.08401274   169.82828480
 Q    179  66  65     1.586978260721    78.96974508   296.04829501
 Q    179  66  65     0.859883713068    92.04091148   276.38459714
 Q     48  47  24     2.491967094486   159.27336950   334.17771270
 Q    182  48  47     1.449137674619    66.60314314    81.38928524
 Q    183 182  48     0.800687204843    27.62847900    42.24206550
 Q     60  59  29     4.069262832504   100.71127221   147.41144890
 Q    185  60  59     1.471122020772    94.50589354    16.01990242
 Q    185  60  59     0.816026960339    83.03446746    40.83605024
 Q     58  56  49     2.306274051365   111.07165636    70.26027274
 Q    188  58  56     1.530392106618   104.26509220     9.27948157
 Q    189 188  58     0.845813218152    26.25353066   109.22622591
 Q    112 111 110     3.327852160178    88.20634211   100.31481836
 Q    191 112 111     1.505822034638    66.79382020   160.58778609
 Q    191 112 111     0.815720540381    92.47234394   165.42635838
 Q    136 135 134     2.281140065844   135.88128006   158.16763869
 Q    194 136 135     1.531828972177   135.31962454   205.74765087
 Q    195 194 136     0.839404550857    26.06002427   181.51101802
 Q    129 128  34     2.856868915439    79.99259732   253.97665126
 Q    197 129 128     1.512547519915    85.85282272   208.20456409
 Q    197 129 128     0.833906469576   110.55340070   215.05811569
 Q     96  95  19     4.056426999220   145.71798073    88.03882096
 Q    200  96  95     1.451171940192    31.49866997   173.05011176
 Q    200  96  95     0.798811617342    10.26070143   112.90232714
 Q     91  89  23     4.184578831854   124.23117910   140.22244522
 Q    203  91  89     1.629509128541    94.13178126    68.43755196
 Q    203  91  89     0.871378218686    84.43349425    49.22251232
 Q     32  26   3     3.904599851457   131.62087118   124.16531735
 Q    206  32  26     1.569299206652    93.11997298   334.32796253
 Q    206  32  26     0.854634424769   116.98904024   341.62681275
 Q     68  18  17     1.779241411389   101.57581474   323.04706152
 Q    209  68  18     1.597779709472   170.46975855    22.72729071
 Q    210 209  68     0.847879708449    23.86476269   189.16674770
 Q    107  22  20     2.362816116417   108.32643325   249.96708769
 Q    212 107  22     1.516904743219   104.46031360   322.20526429
 Q    213 212 107     0.819084855189    25.70685818    19.77493939
 Q    176 105 104     3.702296584554    96.13629044   263.52653675
 Q    215 176 105     1.468706914262    42.91960708   359.90543015
 Q    215 176 105     0.796680613546    60.65225345   335.15561840
 Q    120 119  96     5.446732965733   107.28733936   117.90361278
 Q    218 120 119     1.559679454247   116.43203711    40.10722315
 Q    218 120 119     0.846935652810   136.14075513    25.09666320
 Q     72  71  40     2.422808287917   147.41376281    48.00228832
 Q    221  72  71     1.471597771132    81.41874222   157.07442553
 Q    222 221  72     0.813142054010    27.39749251     7.17523563
 Q    168 167 162     2.017374531415   140.16174100   289.02826794
 Q    224 168 167     1.560416611037    93.04646455   140.53542342
 Q    225 224 168     0.856387762640    25.70284416   336.13661615
 Q    198 197 129     3.756514341780   154.90815012   272.50799269
 Q    227 198 197     1.513175469005    99.51354787   223.07630706
 Q    227 198 197     0.834745470188   115.45611922   201.84653466
 Q    185  60  59     2.694921149125   119.94046512   245.89747067
 Q    230 185  60     1.594521871910    59.22956476   324.54441230
 Q    231 230 185     0.838927887247    23.50440905   302.15989622
 Q    109 107  22     3.219332228895   133.52149529   142.51192130
 Q    233 109 107     1.610155272016    85.26271802   158.69351845
 Q    234 233 109     0.846522297403    23.55081673   223.83533048
 Q    104 101  78     3.038387730360   119.96553942    12.36657525
 Q    236 104 101     1.476685477683    78.43760665   276.14525058
 Q    236 104 101     0.813756720402    78.49146061   248.93525381
 Q    119  96  95     2.390732105444   157.14844735   352.37910034
 Q    239 119  96     1.522136656151   118.62206505   240.14669963
 Q    239 119  96     0.835763124336   142.50998768   230.22098269
 Q    169 167 162     2.119197961494   128.84604579   177.23595298
 Q    242 169 167     1.531959529492   130.42462070   235.83639326
 Q    242 169 167     0.836719785830   154.41445423   247.22279819
 Q    141 140 102     6.116976377264   125.36025053   247.02077177
 Q    245 141 140     1.575150786433    91.42612541   175.01987349
 Q    245 141 140     0.859592926914    73.04582865   158.31908064
 Q    235 234 233     2.152045538552   106.66715618   225.31223163
 Q    248 235 234     1.619660458244   170.20762449     9.21346683
 Q    248 235 234     0.870172396712   167.29507812   218.35624946
 Q     78  77  46     2.641306494900   152.41822013   209.18405892
 Q    251  78  77     1.476279106402    79.91057362   160.60018109
 Q    251  78  77     0.823711114408    64.02790484   136.72448354
 Q    224 168 167     3.090145627636   128.95895736    20.01940383
 Q    254 224 168     1.459143584436    70.74413103   158.15829227
 Q    254 224 168     0.808640834982    72.14404669   186.47496662
 Q    240 239 119     2.531797780234   160.43342030   228.34169939
 Q    257 240 239     1.532155344604    77.51501552   158.67449451
 Q    257 240 239     0.842970936628    55.24037055   175.62048412
 Q     92  44  21     1.959617309579    82.61763279   143.98552124
 Q    260  92  44     1.518749485597   150.70690576   234.90406570
 Q    260  92  44     0.830541991714   171.18031722   186.66007784
 Q    205 203  91     3.571582282406   122.46108129   257.25210647
 Q    263 205 203     1.536001302083    24.34101640    63.30835572
 Q    263 205 203     0.854341851954    49.41833155    49.85546413
 Q    166 165 164     2.050512131152   129.49704631   144.33474328
 Q    266 166 165     1.561185447024   146.57270589   258.31397538
 Q    267 266 166     0.844274836768    22.98769840   147.43694665
 Q    243 242 169     2.384239920813   113.32129434   319.91176573
 Q    269 243 242     1.577624796965    76.95057883   162.98428272
 Q    269 243 242     0.856737999624    59.35446741   144.73599282
 Q    145 144 143     1.961096631989   109.71469975    97.09691978
 Q    272 145 144     1.617188919082   154.19882365   138.84690062
 Q    273 272 145     0.882609766545    25.21903156   163.14185368
 Q    261 260  92     3.372728865474   143.40945219   210.16434187
 Q    275 261 260     1.594270993276    93.17913937    77.37757716
 Q    276 275 261     0.859883713068    24.31335275   353.07192195
 Q    221  72  71     2.376678354342    93.10200723    25.61565897
 Q    278 221  72     1.566812049992    94.24589889   206.18465076
 Q    278 221  72     0.848410278108    74.86705993   191.80540401
 Q    134  59  29     3.060424807114    92.28655283     1.31638997
 Q    281 134  59     1.533166657608   102.04930276    12.80554683
 Q    282 281 134     0.841130192063    26.04843417   289.13650431
 Q    105 104 101     1.929507709236    81.47527745   196.74761580
 Q    284 105 104     1.564416824251   127.30694628   352.01653740
 Q    285 284 105     0.843445315358    24.43646188   186.64037210
 Q    258 257 240     2.358876851385   141.84316271   324.27490051
 Q    287 258 257     1.507846145998   125.36837070   293.74738222
 Q    287 258 257     0.822860863087   145.07744521   273.30923093
 Q     89  23   5     1.733147425928   100.01008990    88.49052597
 Q    290  89  23     1.540584304736   146.98816213   134.88592919
 Q    291 290  89     0.834625664595    25.17243620   193.08651174
 Q    257 240 239     2.442253058141   136.92433841   330.88076135
 Q    293 257 240     1.483037423668    59.55652948    58.37288618
 Q    294 293 257     0.827888881433    27.19149469    40.47243573
 Q    120 119  96     2.641363284367   141.53170730   172.32193522
 Q    296 120 119     1.644962005640    71.29784111   257.90647318
 Q    296 120 119     0.873040663429    51.54854784   247.82554706
 Q    145 144 143     2.062377269076    94.48915101   204.26137815
 Q    299 145 144     1.541103500742   139.79997074   346.34234600
 Q    300 299 145     0.830301150186    23.74046691   149.23071729
 Q    212 107  22     2.363070037049   103.12836859   159.87477716
 Q    302 212 107     1.557080601639    72.88889818   190.33647190
 Q    303 302 212     0.842674314311    25.83197778    40.16209652
 Q     81  80  26     3.934933290413   126.66240817   240.26452457
 Q    305  81  80     1.512679741386    74.49282117   224.86609420
 Q    305  81  80     0.825408989532    58.49665658   203.49491707
 Q    128  34  32     4.201535433624    85.27569858   203.37564022
 Q    308 128  34     1.624499923053    76.91451769    25.10625221
 Q    308 128  34     0.870287308881    91.04363875    41.84101296
 Q    281 134  59     2.279012944237    99.52360997   150.37195247
 Q    311 281 134     1.555924162676    64.12490384   343.09956563
 Q    312 311 281     0.850940655980    24.24706549   284.08383818
 Q    150 149  40     2.176189329999   158.02868815   174.75232111
 Q    314 150 149     1.570413958165    84.09149434   202.88282750
 Q    315 314 150     0.843919427434    23.28027539   301.33444778
 Q    218 120 119     2.272553629730    58.55743821   221.10510458
 Q    317 218 120     1.539675290443    72.07830241   269.93974540
 Q    318 317 218     0.825227241431    24.33423140    61.53769065
 Q     35  23   5     1.868287986366   132.60085816     1.93518616
 Q    320  35  23     1.626806687963   139.28177395   117.88819989
 Q    321 320  35     0.878066056741    22.44857790   126.49582554
 Q    245 141 140     2.631957446465    40.60098808   282.15074010
 Q    323 245 141     1.633431969811   123.25987672   347.17775185
 Q    323 245 141     0.853287759200   122.06314497     9.87394044
 Q    112 111 110     1.880265938637   138.41454385   145.19952148
 Q    326 112 111     1.538083222716   152.64019443   156.39898641
 Q    327 326 112     0.837675354777    26.90047054   169.47953592
 Q    128  34  32     2.430658347033    96.27936647   250.39268034
 Q    329 128  34     1.674783568107    78.07297852   207.87236312
 Q    330 329 128     0.885324799156    20.20328362   337.35387692
 Q    171 170 117     2.394556326337   123.95240985   180.48333349
 Q    332 171 170     1.558749498797    62.55852868   153.29194347
 Q    332 171 170     0.833486652563    44.90920775   134.03520003
 Q     55  53  22     2.154437281519   148.35905375   229.89543186
 Q    335  55  53     1.465469208138    86.65900331   168.25839088
 Q    335  55  53     0.811048703840    59.97261327   165.31148756
 Q    302 212 107     2.317110269279   133.63891729   353.45188369
 Q    338 302 212     1.415662389131    73.91382070   138.59108895
 Q    338 302 212     0.792022726947    53.57457835   116.39646341
 Q     66  65  31     2.561620580804   154.35317761   310.21876239
 Q    341  66  65     1.514397569993    64.49487573   247.81842636
 Q    342 341  66     0.842911620515    26.15454819    47.63551234
 Q    122 114 113     2.355100847098    88.30975462   117.89607334
 Q    344 122 114     1.525254077195    99.49883578   248.49919711
 Q    344 122 114     0.835703296631    77.70831468   262.00761032
 Q    102 101  78     2.439959016049   166.66969199   303.78891911
 Q    347 102 103     1.575214271139    68.87974897   196.01779663
 Q    348 347 102     0.857321409974    23.91757594   279.27591675
 Q    133 131  89     1.994066197497    86.98056529   151.52629641
 Q    350 133 131     1.646025516206   145.36413533   292.53221132
 Q    351 350 133     0.865390085453    19.99400895   174.40120744
 Q    184 183 182     2.151348414367   100.83132306   132.70396099
 Q    353 184 183     1.524007873995   147.72171391    32.55606631
 Q    353 184 183     0.831203946093   169.40102350   345.94165904
 Q    274 273 272     2.398728830026   118.44419619   197.52518761
 Q    356 274 273     1.563009916795   159.63983379   351.34711320
 Q    356 274 273     0.850058821494   176.04311054   135.54820387
 Q    114 113 110     2.206490425993   121.51806407    57.65700695
 Q    359 114 113     1.634747686954    62.99587745   205.09229789
 Q    359 114 113     0.873613186714    55.62309536   182.08608125
 Q     63  62  24     2.716044918627   167.39190080   248.50802789
 Q    362  63  62     1.582434832781    59.56776831    62.64007758
 Q    362  63  62     0.850058821494    36.97475728    72.27047762
 Q    109 107  22     2.053533540023   121.19001269   213.36923054
 Q    365 109 107     1.531339283111   117.11571388    45.26115566
 Q    366 365 109     0.828190799273    25.59383881   138.54450649
 Q    353 184 183     2.290676755896   106.45586631   131.85473975
 Q    368 353 184     1.420774436707   122.48204250   295.55730473
 Q    369 368 353     0.786701976609    28.07563205   141.11396327
 Q    146 139 138     2.984644032376   133.13360652    56.84384835
 Q    371 146 139     1.605895388872   136.97901672   108.99154420
 Q    372 371 146     0.855160803592    23.52065507    99.92629994
 Q     83  15   1     2.030788024389   107.08546673    88.85396110
 Q    374  83  15     1.527547053285   153.56640688   111.13817712
 Q    375 374  83     0.829517932296    24.41668330   176.02658783
 Q    196 195 194     1.973499429947   107.08202558   236.94574557
 Q    377 196 195     1.556952150838   151.92526913   169.54996606
 Q    377 196 195     0.854283325367   169.37086986   108.14592620
 Q    174 173  81     2.228048473440    99.34549273    89.92297284
 Q    380 174 173     1.559326777812    67.83411435   191.45002043
 Q    380 174 173     0.841011296000    67.08824511   217.33102727
 Q    276 275 261     2.526519344870   155.58298948   136.86361448
 Q    383 276 275     1.501066287677    70.26187859    64.36217196
 Q    384 383 276     0.823953882205    24.97038588   353.48576262
 Q    347 102 103     2.341580662715   118.05839009   352.34105026
 Q    386 347 102     1.588238017427    69.55125703   309.97666546
 Q    386 347 102     0.834565755348    50.47818597   292.32166961
 Q     43  41  14     2.571322616865   132.89931409   180.43892321
 Q    389  43  41     1.487649152186    65.72358760   194.22124139
 Q    389  43  41     0.816394512475    47.33720398   173.03826503
 Q    288 287 258     2.316657074321   156.30986988   278.59208779
 Q    392 288 287     1.621758305050    98.79110154   153.92640040
 Q    393 392 288     0.874585616163    22.86660224    43.66177597
 Q    305  81  80     2.310519422121    38.63312794   346.88254230
 Q    395 305  81     1.580696049214   132.62971653   147.04233162
 Q    396 395 305     0.849705831450    23.36352787   349.58662620
 Q    248 235 234     3.041068891032    85.18270284   247.52588781
 Q    398 248 235     1.551386476672    50.40134803    11.30385713
 Q    398 248 235     0.846699474430    74.37999102    16.86881351
 Q    371 146 139     2.532785028383    58.63242664     2.55313884
 Q    401 371 146     1.570923295390    51.71988133   206.37649222
 Q    401 371 146     0.856854713472    40.91108583   237.62233115
 Q    210 209 211     3.443341400442   142.76608928   264.28429297
 Q    404 210 209     1.595430976257    55.43564809   345.40359309
 Q    405 404 210     0.862380426494    23.52651438   258.38264269
 Q    147 146 139     3.662280710159   104.08565367    80.13386868
 Q    407 147 146     1.553061492665    51.49878809   215.82451948
 Q    407 147 146     0.837436564762    73.27686553   205.70495218
 Q    256 254 224     2.086024927943   127.52628630   157.74022589
 Q    410 256 254     1.424710496908   149.04924058    16.46613302
 Q    410 256 254     0.783517708798   156.73164343   306.99385869
 Q     34  32  26     2.712360595496   153.55913646   238.63618016
 Q    413  34  32     1.477227132164    65.79323352   278.63363787
 Q    413  34  32     0.813695274658    38.64753865   284.60098220
 Q    138 137  66     2.519563454252   143.82372054   101.04432796
 Q    416 138 137     1.544474020500    95.34508795    25.57659928
 Q    416 138 137     0.840951841665    96.13384102    49.83211633
 Q    271 269 243     2.110379112861   103.36058796   284.38340088
 Q    419 271 269     1.553319027116   117.16838376    78.72531936
 Q    420 419 271     0.844926032266    24.14697715   139.22506290
 Q    153 152  97     1.976689151081   113.72617701   208.29146109
 Q    422 153 152     1.555956297587    83.91742761   171.35364634
 Q    422 153 152     0.843860177992    71.41593989   192.87481365
 Q    177 176 105     2.637877935008   122.44826804    29.34910457
 Q    425 177 176     1.607389187471    61.50613761   145.24127294
 Q    426 425 177     0.850764362206    23.84315211    25.42782305
 Q     65  31  29     1.793934223989   113.35241138    45.25098906
 Q    428  65  31     1.489765082152   131.51491640   331.52996113
 Q    428  65  31     0.821401241781   153.26382426     1.07120298
 Q    382 380 174     1.755306241087    92.51972184   147.47263597
 Q    431 382 380     1.568725597420   150.98080244   185.17342529
 Q    431 382 380     0.853756405540   171.91266505   139.24814243
 Q    277 276 275     2.242253330915    79.95494801   152.23334640
 Q    434 277 276     1.593392606987   143.75116291   174.94504045
 Q    434 277 276     0.860755482120   150.92392381   215.39177177
 Q    391 389  43     2.102498513674    88.37751320   218.74085219
 Q    437 391 389     1.486371420608   144.35857105   336.51735183
 Q    437 391 389     0.809320702812   166.95758882     9.09197602
 Q    127 126 125     1.964026476400   131.83797565   174.75523903
 Q    440 127 126     1.554702543897   132.49747707   196.86686219
 Q    441 440 127     0.842674314311    25.90177740   187.52842101
 Q    369 368 353     2.255371366316    99.64008978   334.84279653
 Q    443 369 368     1.581202074373    75.17291352   114.62614879
 Q    443 369 368     0.820121942153    75.23500919   140.25662079
 Q    249 248 250     2.366199484405   150.09611481   278.92896646
 Q    446 249 248     1.490301982821    81.63514838   255.76829476
 Q    447 446 249     0.831985576798    27.71075351    24.17852392
 Q    426 425 177     3.694983085212   130.51203916   293.39323141
 Q    449 426 425     1.570795976567    40.92294727   304.56556656
 Q    449 426 425     0.858020978765    25.84755852   268.72255468
 Q    310 308 128     1.933235629715   127.73116070   163.57473654
 Q    452 310 308     1.554606059425   158.45347209   227.85204587
 Q    453 452 310     0.842496290793    24.62855199   208.23724581
 Q    362  63  62     2.175752743305   124.61955785   201.77444075
 Q    455 362  63     1.542400726141    70.75728970   102.06930190
 Q    455 362  63     0.851645466142    58.10292679   126.24811046
 Q    247 245 141     1.857552152700   126.95771731   330.01790767
 Q    458 247 245     1.489261561983   114.40672626   205.48881708
 Q    458 247 245     0.828552955459   142.70629209   212.67883464
 Q    129 128  34     2.205402457603   166.40750096   236.34784798
 Q    461 129 130     1.552481883952    93.47114884   136.08779054
 Q    462 461 129     0.831504660239    23.29087419    68.08572853
 Q    435 434 277     2.679906714794   146.63852630   119.86659728
 Q    464 435 434     1.458389522727   144.91239996   317.97323970
 Q    465 464 435     0.811788149704    27.65003300   136.22907789
 Q    394 393 392     2.175614855621    86.47769966   170.06929961
 Q    467 394 393     1.579905060439   132.22516997    83.14202331
 Q    468 467 394     0.853404944912    22.42945485   223.98002536
 Q    311 281 134     3.495954805200   117.05981883   249.65457040
 Q    470 311 281     1.684577098265   103.27490707   205.65319559
 Q    470 311 281     0.888650662522    89.74917776   191.75064978
 Q    412 410 256     1.958979326078   137.05743993   316.80313252
 Q    473 412 410     1.585086748415   136.52687127    53.96314600
 Q    474 473 412     0.854751425854    23.68844393   201.25792184
 Q    460 458 247     2.024524635563   104.75085143    77.10212630
 Q    476 460 458     1.447791421442   126.28681736   242.31518724
 Q    477 476 460     0.810617048920    27.04182154   179.30248060
 Q    439 437 438     2.132744710461    91.03903757   246.42508996
 Q    479 439 437     1.538895707967   105.35158276   330.99161406
 Q    479 439 437     0.834565755348   129.01502729   335.45889894
 Q    336 335  55     4.172349458039   164.51157921    74.01439321
 Q    482 336 335     1.612854612171    83.30448569   191.37170504
 Q    482 336 335     0.878862901709    61.37732937   201.25427381
 Q     92  44  21     1.858117326758   129.07937440    88.09266819
 Q    485  92  44     1.493787133430   128.33740382    16.22590266
 Q    485  92  44     0.835104783845   149.15189657    44.08576474
 Q    289 287 258     2.150651064213   100.93496228   176.73698671
 Q    488 289 287     1.570000000000   167.10739135   355.10567854
 Q    489 488 289     0.849352694703    26.21745737   254.85947851
 Q    253 251  78     1.992134533610    90.63549090   241.44995731
 Q    491 253 251     1.563009916795   135.88021075   272.11982483
 Q    491 253 251     0.859883713068   151.73096899   309.07072275
 Q    172 171 170     2.075837180513    90.42762240   106.50499551
 Q    494 172 171     1.579145338466   121.40420008   343.60094679
 Q    494 172 171     0.851704173995   144.00323145   353.27475757
 Q    213 212 107     1.936853117818   100.77557439   325.79573090
 Q    497 213 212     1.569554076800   157.87781503   309.56038367
 Q    498 497 213     0.849588135510    22.74238774   214.77646506
 Q    285 284 105     2.118985606369   123.32279431   288.23964268
 Q    500 285 284     1.576229678695    92.94498885   100.96502219
 Q    500 285 284     0.853346354067    84.29340249   121.83136108
 Q    484 482 336     2.229551524410   112.96741325    75.41103928
 Q    503 484 482     1.659638514858   148.34088166     8.86456817
 Q    503 484 482     0.873040663429   160.50516567    50.66566554
 Q    495 494 172     2.483908210864   158.12377463    23.59598314
 Q    506 495 494     1.650878553983    67.21755563   247.63914924
 Q    507 506 495     0.878066056741    20.19096788    46.66900181
 Q    396 395 305     2.514497961821   173.77215494    88.83751169
 Q    509 396 397     1.436419158881    65.29970005   198.73571080
 Q    510 509 396     0.795235814083    26.86596122    67.51293480
 Q     57  56  49     2.282805291741    78.23145013   120.72506378
 Q    512  57  56     1.553898323572   147.61688577   244.01151425
 Q    512  57  56     0.829517932296   171.25219678   235.48314304
 Q     42  41  14     2.190114152276   150.46627389   115.95666726
 Q    515  42  41     1.568534347727    79.72430390   141.55468711
 Q    515  42  41     0.857787852560    61.94728742   159.65643381
 Q    307 305  81     2.031083454711   129.73207904   313.14464708
 Q    518 307 305     1.572958995015   136.84148848    30.56499620
 Q    519 518 307     0.834445923952    24.51777916   126.32014221
 Q    494 172 171     2.241517343230    65.25317610   114.77447154
 Q    521 494 172     1.548257084595    91.22510821   110.70807098
 Q    522 521 494     0.840595027347    26.31378063   171.32975714
 Q    415 413  34     2.012287255836    84.23054387   294.01286243
 Q    524 415 413     1.548353964699   158.89315257    38.62669334
 Q    524 415 413     0.851469318296   168.34937448   303.42822102
 Q    192 191 112     1.950692184841    97.67302735   130.44864342
 Q    527 192 191     1.516377261766   132.44259842   156.17569762
 Q    527 192 191     0.835763124336   156.43853449   171.03515120
 Q    322 321 320     1.989170681465    84.49362046   226.81034570
 Q    530 322 321     1.548999677211   147.32465846   120.19044115
 Q    531 530 322     0.838689453850    24.89662813   153.51510798
 Q    511 510 509     2.111231867891    95.57824047   163.82452541
 Q    533 511 510     1.489597261007   104.85375727   280.97322920
 Q    534 533 511     0.829035584279    27.04390276   182.23405177
 Q    313 312 311     2.143525133979   109.72115376   195.22920165
 Q    536 313 312     1.432585076008   149.60399894    43.50790680
 Q    536 313 312     0.795989949685   161.70716932   109.07000232
 Q    334 332 171     1.957268504830   105.84065356   283.45113513
 Q    539 334 332     1.532905737480   127.25555482   277.27724716
 Q    540 539 334     0.839642781187    24.42528738   199.82569949
 Q    140 102 101     2.313979256605   120.59125432   140.98932763
 Q    542 140 102     1.645296325894    72.07568210   321.47307835
 Q    543 542 140     0.889606654651    22.98117524    63.16082707
 Q    187 185  60     2.112084278621   125.22476691    47.02121614
 Q    545 187 185     1.523056138164   137.92112795    63.12490013
 Q    546 545 187     0.829517932296    24.13073165   219.35564081
 Q     34  32  26     2.166771792321    81.79491055   204.03223702
 Q    548  34  32     1.498866238195   149.21568055   147.91521480
 Q    548  34  32     0.826438140456   171.19511155   196.76668556
 Q    118 116  42     2.026351400917   114.07074626    53.99740449
 Q    551 118 116     1.576483428394   137.21301695   181.12861758
 Q    552 551 118     0.854341851954    23.13974918   182.76240775
 Q    175 173  81     3.429591812446   113.12614731   225.71066441
 Q    554 175 173     1.544830087744    20.97695249   277.35816593
 Q    555 554 175     0.851469318296    26.27208737   146.64297174
 Q    203  91  89     2.140794245134   108.95979452   223.32070663
 Q    557 203  91     1.609130199828    87.60922161   309.62708983
 Q    558 557 203     0.848587060943    22.51595404    49.67355988
 Q    278 221  72     1.889259114044   112.03105133    30.70963271
 Q    560 278 221     1.480709289496    79.87458731   314.51577647
 Q    561 560 278     0.809814793641    25.00609656   282.64379049
 Q     99  98  35     2.447794926051   164.02806210   153.70552979
 Q    563  99  98     1.601592957027    65.96253664   357.59413822
 Q    563  99  98     0.837257427557    50.77844661    21.16112440
 Q    241 239 119     2.043942269243   107.06860068   243.97198062
 Q    566 241 239     1.449758600595   155.66755051   350.82940940
 Q    567 566 241     0.814555093287    27.59215719   153.02915733
 Q     59  29  31     1.822909761892   108.73586410    43.42457507
 Q    569  59  29     1.477700916965   121.61326364    32.79507124
 Q    570 569  59     0.822739326883    26.26964036   198.37670249
 Q    456 455 362     2.559081866608   162.84385952    36.29920943
 Q    572 456 455     1.592764891627   156.06139451    47.02184222
 Q    573 572 456     0.846463230152    23.92229589    35.69828474
 Q    379 377 378     2.024104740373    79.60155950   136.41680391
 Q    575 379 377     1.657347278032   127.47894467   297.62952690
 Q    575 379 377     0.887073841346   147.66458748   288.62561222
 Q    309 308 128     3.057662505902    74.68090053   268.45039614
 Q    578 309 308     1.504759116935   108.33156567   166.23630157
 Q    578 309 308     0.823346828499    95.02019507   142.18031101
 Q    104 101  78     2.428909220206   137.14423700    91.97443786
 Q    581 104 101     1.488119618848    66.08937619    53.77271645
 Q    581 104 101     0.825227241431    45.25517434    33.53180158
 Q    213 212 107     2.499119845065   107.72273492   181.76731010
 Q    584 213 212     1.529542415234    76.90579940   111.64548593
 Q    584 213 212     0.822313808713    61.52506738   132.40544208
 Q    425 177 176     2.195928049823    60.79060667   319.79135718
 Q    587 425 177     1.484351710344    72.24103347   110.52501926
 Q    588 587 425     0.821766390162    28.25020036   176.31927013
 Q    490 489 488     1.863115670054   119.90718021   249.08921558
 Q    590 490 489     1.456948866639   135.08914102   302.09313840
 Q    590 490 489     0.812773031049   159.24294666   328.05270848
 Q     80  26  28     1.903549316409   115.40134837     5.41802350
 Q    593  80  26     1.506187239356   147.06780237   353.75775412
 Q    594 593  80     0.817863069224    25.40845920   183.19203587
 Q    336 335  55     2.035411506305   129.49215809   154.86871482
 Q    596 336 335     1.433492239253    79.18662952   151.71495040
 Q    596 336 335     0.806225774830    66.72625284   125.84609932
 Q    412 410 256     1.963924642139    85.42269951    12.84612255
 Q    599 412 410     1.504194136407   112.74806289   157.97724504
 Q    600 599 412     0.822800097229    25.50920899   208.26914937
 Q    594 593  80     2.135181491115   121.59519274   338.59359333
 Q    602 594 593     1.527448853481    95.61668212   108.45739912
 Q    602 594 593     0.834386001800    74.31310943   120.74960848
 Q     44  21  20     1.798249148477   154.97496118   161.20241435
 Q    605  44  21     1.401178075763   129.42620380   317.90780394
 Q    605  44  21     0.796366749683   154.34601945   344.32427898
 Q    352 351 350     2.033863318908   112.18481352   125.08993342
 Q    608 352 351     1.566556733732   167.24194324   131.45808031
 Q    608 352 351     0.845221864365   168.21020746   358.96908298
 Q    186 185  60     2.843044143168   114.79783315   259.85593428
 Q    611 186 185     1.578765340385    84.91796759    92.64703385
 Q    611 186 185     0.846994687114   108.29981392    90.74729083
 Q    190 189 188     2.408111293109    91.01273711   107.99405593
 Q    614 190 189     1.577276133085   118.46616755   167.90160959
 Q    615 614 190     0.853814968245    23.64963163   234.26112782

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.124156409532     0.00000000     0.00000000
 H      1   2   0     2.063612087339   108.63850139     0.00000000
 C      1   2   3     2.833959222165   113.83494118   235.80158124
 H      4   1   2     1.997843636372   114.15168630    57.86520049
 H      4   1   2     2.094870308148   111.38905962   174.08804175
 C      4   1   2     2.968915525400   114.26347931   293.54795796
 H      7   4   1     2.120117765791   113.06312953    15.30181648
 H      7   4   1     2.074657677120   104.30234633   264.86176296
 C      7   4   1     2.767400531434   117.61306874   141.51313858
 H     10   7   4     2.092482407656   103.82914332    53.60026381
 H     10   7   4     2.039591492638   122.92018047   293.59444025
 O     10   7   4     2.628689884043   109.17211889   167.97005654
 H     13  10   7     1.807135527732   114.88662432   182.64871297
 O      1   2   3     2.687533402269   108.99027256   112.64763460
 H     15   1   2     1.845847497518   109.46890242    26.73690365
 O      9   7   4     5.005670155461   140.50403533   306.88744527
 H     17   9   7     1.850581314591    71.99524013   295.25562335
 H     17   9   7     1.814924303654   161.51646312   237.79175908
 O     16  15   1     3.859762737275   166.90599563   321.85925419
 H     20  16  15     1.850291837105   143.90584964    64.26544934
 H     20  16  15     1.948618296881    89.51304229   313.01575302
 O      5   4   1     5.271116594495   160.08538693    16.68494438
 H     23   5   4     1.950541592263    74.73554038   284.36846728
 H     23   5   4     1.863177970994    44.07209069   140.04897580
 O      3   1   2     5.041497500077   116.24926535   108.54423290
 H     26   3   1     1.889820617866    65.13348998   157.06560945
 H     26   3   1     1.775236530728    46.07502305    10.74824759
 O     25  23   5     3.913969090537   153.27871041   239.31548095
 H     29  25  23     1.857130701639    95.55684376    38.85181348
 H     29  25  23     1.798022530133    80.72853065   295.06998523
 O     26   3   1     5.531251313406    93.72484535   247.31067812
 H     32  26   3     1.961040476138     7.24801982   291.80687619
 H     32  26   3     1.816792572428   107.63669252   260.20126330
 O     23   5   4     4.993813608043   112.66306555     1.57992367
 H     35  23   5     1.726283182648    98.91251827   228.68585862
 H     35  23   5     1.877688029862     2.04854420    62.96222594
 O     13  10   7     5.531025343158   131.73316895   347.78303907
 H     38  13  10     1.844589547779     5.29316043    40.19116831
 H     38  13  10     1.823267473333   118.62066384   324.92765250
 O     14  13  10     3.432649940803   172.85461627     4.88662144
 H     41  14  13     1.880063828608   105.53451130    86.61851736
 H     41  14  13     1.768989581058   114.86511846   198.85434064
 O     21  20  16     5.841974570188   129.86985197   290.04297095
 H     44  21  20     1.912081641804    87.38158979   341.22996610
 H     44  21  20     1.838092616057    42.20222162   222.26750051
 O     24  23   5     5.754301409618    95.15493643   262.15000087
 H     47  24  23     1.782062844315   104.14824583   200.26891273
 H     47  24  23     1.847104590546   123.92195105    68.67718506
 O     27  26   3     3.097364323046   173.25749529   241.03885069
 H     50  27  26     1.872546017388    96.23167037     2.76868873
 H     50  27  26     1.864806414044   121.11812531   259.18475472
 O     22  20  16     3.382029087767   165.03787866    46.28492843
 H     53  22  20     1.850581314591   111.55491468   229.12432216
 H     53  22  20     1.854918055815   116.02545767   115.10912373
 O     49  47  24     3.612739260076   172.89223111   277.23458473
 H     56  49  47     1.873499306671   108.02226998   296.96742057
 H     56  49  47     1.784465896775   121.18926573   166.96125223
 O     29  25  23     4.981140296738   170.20127121   253.54411743
 H     59  29  31     1.806740266238   116.35563305   266.11720655
 H     59  29  31     1.775337107852    10.81063065   260.66271817
 O     24  23   5     3.389464967373   174.96269017    80.16245848
 H     62  24  23     1.810195877981   128.41617514   113.93747728
 H     62  24  23     1.790359689961   109.51277862   343.94439646
 O     31  29  25     3.680117319624   167.23022873   158.18338494
 H     65  31  29     1.829621873752   116.48290411   173.18447480
 H     65  31  29     1.772720248059   101.60831654   289.95683038
 O     18  17   9     4.707504657758   146.53123848   183.80223407
 H     68  18  17     1.826985037100   121.26637047   192.03414623
 H     68  18  17     1.806740266238   101.63661508    80.43475843
 O     40  38  13     3.544483500917   164.95943894   327.92809852
 H     71  40  38     1.870828872582   130.48124701   201.48223780
 H     71  40  38     1.836343254529   120.12213892   350.73022168
 O     59  29  31     5.516479260171    82.71146332   154.26343892
 H     74  59  29     1.711637114621    96.40580691    65.31098968
 H     74  59  29     1.836440484998    14.95440462   180.68287990
 O     46  44  21     3.418994547631   167.34978800   291.82132712
 H     77  46  44     1.868154621244   140.93366546     5.24120760
 H     77  46  44     1.914321488306   121.84026287   169.08792373
 O     26   3   1     4.541834009612   179.45175699    30.81723269
 H     80  26  28     1.825909678609   106.48557870   276.35715978
 H     80  26  28     1.855880399878    10.00404940    49.36302758
 O     15   1   2     5.264642705247   135.23720666   143.91402197
 H     83  15   1     1.814333924358   126.79311145   338.18939896
 H     83  15   1     1.808123303442    17.60353821    18.34748109
 O     30  29  25     3.481458206770   178.90472180    57.57563394
 H     86  30  29     1.903846326294    90.53096019   285.23608158
 H     86  30  29     1.865572248333   131.13729432    33.56612638
 O     23   5   4     4.932909189401   158.52932425   247.06924938
 H     89  23   5     1.869014619325    18.90532826   307.56296717
 H     89  23   5     1.751032920835    99.58126176   229.15036752
 O     44  21  20     4.965379029680    67.15235178    96.72441302
 H     92  44  21     1.771309568391    14.10102670   242.96940223
 H     92  44  21     1.804366878985   120.43239021   248.68274526
 O     19  17   9     4.368538396864   138.97542652   355.16783391
 H     95  19  17     1.847877761191   125.79004477    84.01310674
 H     95  19  17     1.958945200834   108.23066244   215.57803523
 Q     35  23   5     3.967254878296   108.25015492    74.64175357
 Q     98  35  23     3.016348629292   149.41199238    27.59002267
 Q     98  35  23     1.606156049626   126.48513468    25.74013023
 Q     78  77  46     4.718642750806   111.31037161   303.29149046
 Q    101  78  77     3.034584808115   139.82124383   347.98857629
 Q    101  78  77     1.625054603660   131.50618805    17.69836587
 Q    101  78  77     7.466331630470   128.85988558   191.68452867
 Q    104 101  78     2.875986862204    44.97552744   226.53161143
 Q    105 104 101     1.551878262755    25.63463110    80.67484401
 Q     22  20  16     5.739574569453    88.94802326   270.48839016
 Q    107  22  20     2.886521874889    73.21443104     2.25591715
 Q    107  22  20     1.556588419699    94.74147227    15.09988198
 Q     74  59  29     5.064042948221   175.11723985   285.59377358
 Q    110  74  75     2.754984801419    36.44797268   232.22166384
 Q    111 110  74     1.518498133319    26.87025924   187.78608181
 Q    110  74  75     5.176539047053   105.89788891    79.65846181
 Q    113 110  74     2.890910426617   126.24079020   137.89110704
 Q    113 110  74     1.606378370348   142.95178200   108.61673194
 Q     42  41  14    10.384591031535   109.01171253   172.27567954
 Q    116  42  41     2.773008107755    81.94813472    42.89119371
 Q    116  42  41     1.537661225569    68.72440222    66.77855009
 Q     96  95  19     4.418323570131   103.35762577   267.46686042
 Q    119  96  95     2.953842036303   121.35201196   134.14795574
 Q    119  96  95     1.611704867541    98.84745620   141.91413782
 Q    114 113 110     5.968454013409    81.10734672    90.72933866
 Q    122 114 113     2.862233375904   116.95725560   268.26797685
 Q    123 122 114     1.596566972583    27.02809557   352.48590558
 Q     38  13  10     7.227183420442   128.14640840   170.60635435
 Q    125  38  13     2.918327018608    66.22654175   273.01358608
 Q    126 125  38     1.577779868917    23.82589807   196.54351367
 Q     34  32  26     9.315832355214   130.50260815   170.16832035
 Q    128  34  32     2.867780043065    51.47396830    15.58883215
 Q    129 128  34     1.539054034935    24.24944278    49.40550307
 Q     89  23   5     6.045853835484   158.26617029    24.66104379
 Q    131  89  23     2.848476166512    28.10906291   341.25163545
 Q    131  89  23     1.541835879112    52.76727779   333.60222006
 Q     59  29  31     7.151708437945   118.68993300    75.19416174
 Q    134  59  29     2.884356047231   172.16323520    17.47786279
 Q    135 134  59     1.561513076232    26.39028729    80.38868239
 Q     66  65  31     9.702027704070   124.95030694   227.38782501
 Q    137  66  65     3.004248546685    45.66289909   342.17743395
 Q    138 137  66     1.616130204996    22.78637022    67.99495770
 Q    102 101  78     5.528409872764    79.61062646   326.79288524
 Q    140 102 101     2.951665113445    88.62687920   359.57787856
 Q    140 102 101     1.584442677234    93.25090128   335.88677422
 Q     91  89  23     5.106737947903   114.62061036   275.63550870
 Q    143  91  89     3.018656357784    92.16132723    73.29291853
 Q    144 143  91     1.596790628390    22.43744255   126.66016693
 Q    139 138 137     9.378773818695    90.86531155   136.61173800
 Q    146 139 138     2.979301733471    62.32984082   134.44493487
 Q    146 139 138     1.622635548169    39.40118228   141.26756286
 Q     40  38  13     3.674484880062    96.10126330   111.18984616
 Q    149  40  38     2.822975087440   132.78404561    75.98901608
 Q    149  40  38     1.521434928956   150.22329414   106.17217875
 Q     97  95  19     4.331926677502   145.87250240   324.12782803
 Q    152  97  95     2.916490938260    72.80477638   129.63022546
 Q    152  97  95     1.573473631265    53.71448620   148.33852531
 Q     38  13  10     3.600511027510    95.09246116   117.62591932
 Q    155  38  13     2.697282047131   132.29221990    55.71731688
 Q    155  38  13     1.503846859429   158.47495340    67.88736174
 Q    123 122 114     4.134356293095   134.22878647   255.28901842
 Q    158 123 122     2.914653701277   112.73307754    10.87438932
 Q    159 158 123     1.597014252875    25.51884675   136.32959487
 Q     36  35  23    13.321724871668   137.12934222   157.16393952
 Q    161  36  35     2.872197231375    20.49070468   313.59223372
 Q    161  36  35     1.605711315836    45.05141352   292.91080782
 Q    160 159 158     3.562772803481   112.95101100   231.87494283
 Q    164 160 159     2.904589598316   150.14236822   292.78191256
 Q    165 164 160     1.582977009663    23.98126267   179.34255025
 Q    162 161  36     5.310802894143   123.83234723   247.66048726
 Q    167 162 161     2.773008107755    55.77992008   183.14069378
 Q    167 162 161     1.561284366883    84.30027349   179.74973998
 Q    117 116  42     4.735225354420   137.77353483    11.24998666
 Q    170 117 116     3.150463089022    91.72976212   127.78123357
 Q    171 170 117     1.646666192380    21.32034318    39.47628089
 Q     81  80  26     5.957314805962   131.48114363    90.43830086
 Q    173  81  80     2.910791729022   141.06017277   338.35621307
 Q    173  81  80     1.572111316178   156.23274181   298.73460509
 Q    105 104 101     7.010680209830    86.64625595   218.27612710
 Q    176 105 104     2.908582585426   105.14981767   145.55476591
 Q    177 176 105     1.568131137195    25.32236918   225.10537846
 Q     66  65  31     6.035153357792   100.08401274   169.82828480
 Q    179  66  65     2.998954293249    78.96974508   296.04829501
 Q    179  66  65     1.624944724718    92.04091148   276.38459714
 Q     48  47  24     4.709135343322   159.27336950   334.17771270
 Q    182  48  47     2.738473335377    66.60314314    81.38928524
 Q    183 182  48     1.513079536089    27.62847900    42.24206550
 Q     60  59  29     7.689792320378   100.71127221   147.41144890
 Q    185  60  59     2.780017728840    94.50589354    16.01990242
 Q    185  60  59     1.542067472937    83.03446746    40.83605024
 Q     58  56  49     4.358226346849   111.07165636    70.26027274
 Q    188  58  56     2.892021959024   104.26509220     9.27948157
 Q    189 188  58     1.598355342757    26.25353066   109.22622591
 Q    112 111 110     6.288729196914    88.20634211   100.31481836
 Q    191 112 111     2.845591251889    66.79382020   160.58778609
 Q    191 112 111     1.541488423135    92.47234394   165.42635838
 Q    136 135 134     4.310729997561   135.88128006   158.16763869
 Q    194 136 135     2.894737241420   135.31962454   205.74765087
 Q    195 194 136     1.586244716688    26.06002427   181.51101802
 Q    129 128  34     5.398699850692    79.99259732   253.97665126
 Q    197 129 128     2.858300577181    85.85282272   208.20456409
 Q    197 129 128     1.575854848803   110.55340070   215.05811569
 Q     96  95  19     7.665536110770   145.71798073    88.03882096
 Q    200  96  95     2.742317540194    31.49866997   173.05011176
 Q    200  96  95     1.509535189370    10.26070143   112.90232714
 Q     91  89  23     7.907707978008   124.23117910   140.22244522
 Q    203  91  89     3.079325985668    94.13178126    68.43755196
 Q    203  91  89     1.646666192380    84.43349425    49.22251232
 Q     32  26   3     7.378624381804   131.62087118   124.16531735
 Q    206  32  26     2.965545722753    93.11997298   334.32796253
 Q    206  32  26     1.615025007434   116.98904024   341.62681275
 Q     68  18  17     3.362278993656   101.57581474   323.04706152
 Q    209  68  18     3.019366073238   170.46975855    22.72729071
 Q    210 209  68     1.602260443478    23.86476269   189.16674770
 Q    107  22  20     4.465075364844   108.32643325   249.96708769
 Q    212 107  22     2.866534535930   104.46031360   322.20526429
 Q    213 212 107     1.547846056750    25.70685818    19.77493939
 Q    176 105 104     6.996326611359    96.13629044   263.52653675
 Q    215 176 105     2.775453838951    42.91960708   359.90543015
 Q    215 176 105     1.505508175806    60.65225345   335.15561840
 Q    120 119  96    10.292833629836   107.28733936   117.90361278
 Q    218 120 119     2.947367025230   116.43203711    40.10722315
 Q    218 120 119     1.600476436864   136.14075513    25.09666320
 Q     72  71  40     4.578444139158   147.41376281    48.00228832
 Q    221  72  71     2.780916766728    81.41874222   157.07442553
 Q    222 221  72     1.536615790054    27.39749251     7.17523563
 Q    168 167 162     3.812285373921   140.16174100   289.02826794
 Q    224 168 167     2.948760049681    93.04646455   140.53542342
 Q    225 224 168     1.618338335832    25.70284416   336.13661615
 Q    198 197 129     7.098783324112   154.90815012   272.50799269
 Q    227 198 197     2.859487228988    99.51354787   223.07630706
 Q    227 198 197     1.577440330187   115.45611922   201.84653466
 Q    185  60  59     5.092662924358   119.94046512   245.89747067
 Q    230 185  60     3.013209652458    59.22956476   324.54441230
 Q    231 230 185     1.585343953005    23.50440905   302.15989622
 Q    109 107  22     6.083656246717   133.52149529   142.51192130
 Q    233 109 107     3.042752497199    85.26271802   158.69351845
 Q    234 233 109     1.599695308349    23.55081673   223.83533048
 Q    104 101  78     5.741720699046   119.96553942    12.36657525
 Q    236 104 101     2.790531138760    78.43760665   276.14525058
 Q    236 104 101     1.537777341198    78.49146061   248.93525381
 Q    119  96  95     4.517828938862   157.14844735   352.37910034
 Q    239 119  96     2.876421418529   118.62206505   240.14669963
 Q    239 119  96     1.579363417826   142.50998768   230.22098269
 Q    169 167 162     4.004703770788   128.84604579   177.23595298
 Q    242 169 167     2.894983958990   130.42462070   235.83639326
 Q    242 169 167     1.581171246053   154.41445423   247.22279819
 Q    141 140 102    11.559410120694   125.36025053   247.02077177
 Q    245 141 140     2.976603605989    91.42612541   175.01987349
 Q    245 141 140     1.624395218523    73.04582865   158.31908064
 Q    235 234 233     4.066776695590   106.66715618   225.31223163
 Q    248 235 234     3.060714696023   170.20762449     9.21346683
 Q    248 235 234     1.644387519084   167.29507812   218.35624946
 Q     78  77  46     4.991345911108   152.41822013   209.18405892
 Q    251  78  77     2.789763208330    79.91057362   160.60018109
 Q    251  78  77     1.556588419699    64.02790484   136.72448354
 Q    224 168 167     5.839528950167   128.95895736    20.01940383
 Q    254 224 168     2.757381764652    70.74413103   158.15829227
 Q    254 224 168     1.528109718821    72.14404669   186.47496662
 Q    240 239 119     4.784404431113   160.43342030   228.34169939
 Q    257 240 239     2.895353995926    77.51501552   158.67449451
 Q    257 240 239     1.592984209083    55.24037055   175.62048412
 Q     92  44  21     3.703140042395    82.61763279   143.98552124
 Q    260  92  44     2.870020593811   150.70690576   234.90406570
 Q    260  92  44     1.569496907061   171.18031722   186.66007784
 Q    205 203  91     6.749312378514   122.46108129   257.25210647
 Q    263 205 203     2.902621802283    24.34101640    63.30835572
 Q    263 205 203     1.614472124940    49.41833155    49.85546413
 Q    166 165 164     3.874906362160   129.49704631   144.33474328
 Q    266 166 165     2.950212939139   146.57270589   258.31397538
 Q    267 266 166     1.595448223253    22.98769840   147.43694665
 Q    243 242 169     4.505560487899   113.32129434   319.91176573
 Q    269 243 242     2.981278808348    76.95057883   162.98428272
 Q    269 243 242     1.619000187813    59.35446741   144.73599282
 Q    145 144 143     3.705935556615   109.71469975    97.09691978
 Q    272 145 144     3.056044163876   154.19882365   138.84690062
 Q    273 272 145     1.667890741894    25.21903156   163.14185368
 Q    261 260  92     6.373533879716   143.40945219   210.16434187
 Q    275 261 260     3.012735560546    93.17913937    77.37757716
 Q    276 275 261     1.624944724718    24.31335275   353.07192195
 Q    221  72  71     4.491271198126    93.10200723    25.61565897
 Q    278 221  72     2.960845677813    94.24589889   206.18465076
 Q    278 221  72     1.603263074829    74.86705993   191.80540401
 Q    134  59  29     5.783364738905    92.28655283     1.31638997
 Q    281 134  59     2.897265100538   102.04930276    12.80554683
 Q    282 281 134     1.589505705972    26.04843417   289.13650431
 Q    105 104 101     3.646241143745    81.47527745   196.74761580
 Q    284 105 104     2.956319357133   127.30694628   352.01653740
 Q    285 284 105     1.593880654966    24.43646188   186.64037210
 Q    258 257 240     4.457631232764   141.84316271   324.27490051
 Q    287 258 257     2.849416268024   125.36837070   293.74738222
 Q    287 258 257     1.554981677556   145.07744521   273.30923093
 Q     89  23   5     3.275173984714   100.01008990    88.49052597
 Q    290  89  23     2.911282422169   146.98816213   134.88592919
 Q    291 290  89     1.577213930426    25.17243620   193.08651174
 Q    257 240 239     4.615189429619   136.92433841   330.88076135
 Q    293 257 240     2.802534577089    59.55652948    58.37288618
 Q    294 293 257     1.564483255226    27.19149469    40.47243573
 Q    120 119  96     4.991453227648   141.53170730   172.32193522
 Q    296 120 119     3.108527691366    71.29784111   257.90647318
 Q    296 120 119     1.649807757657    51.54854784   247.82554706
 Q    145 144 143     3.897328223377    94.48915101   204.26137815
 Q    299 145 144     2.912263560430   139.79997074   346.34234600
 Q    300 299 145     1.569041782531    23.74046691   149.23071729
 Q    212 107  22     4.465555205298   103.12836859   159.87477716
 Q    302 212 107     2.942455905539    72.88889818   190.33647190
 Q    303 302 212     1.592423674138    25.83197778    40.16209652
 Q     81  80  26     7.435946274130   126.66240817   240.26452457
 Q    305  81  80     2.858550439551    74.49282117   224.86609420
 Q    305  81  80     1.559796938692    58.49665658   203.49491707
 Q    128  34  32     7.939751311516    85.27569858   203.37564022
 Q    308 128  34     3.069859959147    76.91451769    25.10625221
 Q    308 128  34     1.644604671613    91.04363875    41.84101296
 Q    281 134  59     4.306710320270    99.52360997   150.37195247
 Q    311 281 134     2.940270552609    64.12490384   343.09956563
 Q    312 311 281     1.608044796022    24.24706549   284.08383818
 Q    150 149  40     4.112401849259   158.02868815   174.75232111
 Q    314 150 149     2.967652297819    84.09149434   202.88282750
 Q    315 314 150     1.594776596945    23.28027539   301.33444778
 Q    218 120 119     4.294503984839    58.55743821   221.10510458
 Q    317 218 120     2.909564634102    72.07830241   269.93974540
 Q    318 317 218     1.559453484556    24.33423140    61.53769065
 Q     35  23   5     3.530552633527   132.60085816     1.93518616
 Q    320  35  23     3.074219113081   139.28177395   117.88819989
 Q    321 320  35     1.659304374732    22.44857790   126.49582554
 Q    245 141 140     4.973678769953    40.60098808   282.15074010
 Q    323 245 141     3.086739081334   123.25987672   347.17775185
 Q    323 245 141     1.612480178315   122.06314497     9.87394044
 Q    112 111 110     3.553187682965   138.41454385   145.19952148
 Q    326 112 111     2.906556062112   152.64019443   156.39898641
 Q    327 326 112     1.582977009663    26.90047054   169.47953592
 Q    128  34  32     4.593278601022    96.27936647   250.39268034
 Q    329 128  34     3.164882277313    78.07297852   207.87236312
 Q    330 329 128     1.673021409973    20.20328362   337.35387692
 Q    171 170 117     4.525055669025   123.95240985   180.48333349
 Q    332 171 170     2.945609664113    62.55852868   153.29194347
 Q    332 171 170     1.575061509622    44.90920775   134.03520003
 Q     55  53  22     4.071296434781   148.35905375   229.89543186
 Q    335  55  53     2.769335461075    86.65900331   168.25839088
 Q    335  55  53     1.532659931529    59.97261327   165.31148756
 Q    302 212 107     4.378703831035   133.63891729   353.45188369
 Q    338 302 212     2.675214213550    73.91382070   138.59108895
 Q    338 302 212     1.496706045771    53.57457835   116.39646341
 Q     66  65  31     4.840761356736   154.35317761   310.21876239
 Q    341  66  65     2.861796665162    64.49487573   247.81842636
 Q    342 341  66     1.592872117874    26.15454819    47.63551234
 Q    122 114 113     4.450495618780    88.30975462   117.89607334
 Q    344 122 114     2.882312490545    99.49883578   248.49919711
 Q    344 122 114     1.579250359848    77.70831468   262.00761032
 Q    102 101  78     4.610854318325   166.66969199   303.78891911
 Q    347 102 103     2.976723574697    68.87974897   196.01779663
 Q    348 347 102     1.620102673598    23.91757594   279.27591675
 Q    133 131  89     3.768239006179    86.98056529   151.52629641
 Q    350 133 131     3.110537435075   145.36413533   292.53221132
 Q    351 350 133     1.635350260516    19.99400895   174.40120744
 Q    184 183 182     4.065459321800   100.83132306   132.70396099
 Q    353 184 183     2.879957507791   147.72171391    32.55606631
 Q    353 184 183     1.570747819550   169.40102350   345.94165904
 Q    274 273 272     4.532940558291   118.44419619   197.52518761
 Q    356 274 273     2.953660687346   159.63983379   351.34711320
 Q    356 274 273     1.606378370348   176.04311054   135.54820387
 Q    114 113 110     4.169662622247   121.51806407    57.65700695
 Q    359 114 113     3.089225426403    62.99587745   205.09229789
 Q    359 114 113     1.650889669871    55.62309536   182.08608125
 Q     63  62  24     5.132581063634   167.39190080   248.50802789
 Q    362  63  62     2.990368458734    59.56776831    62.64007758
 Q    362  63  62     1.606378370348    36.97475728    72.27047762
 Q    109 107  22     3.880615997466   121.19001269   213.36923054
 Q    365 109 107     2.893811863196   117.11571388    45.26115566
 Q    366 365 109     1.565053797259    25.59383881   138.54450649
 Q    353 184 183     4.328751729982   106.45586631   131.85473975
 Q    368 353 184     2.684874583452   122.48204250   295.55730473
 Q    369 368 353     1.486651284805    28.07563205   141.11396327
 Q    146 139 138     5.640159828434   133.13360652    56.84384835
 Q    371 146 139     3.034702484695   136.97901672   108.99154420
 Q    372 371 146     1.616019719253    23.52065507    99.92629994
 Q     83  15   1     3.837633202141   107.08546673    88.85396110
 Q    374  83  15     2.886645587387   153.56640688   111.13817712
 Q    375 374  83     1.567561715215    24.41668330   176.02658783
 Q    196 195 194     3.729373448049   107.08202558   236.94574557
 Q    377 196 195     2.942213168704   151.92526913   169.54996606
 Q    377 196 195     1.614361525719   169.37086986   108.14592620
 Q    174 173  81     4.210401427904    99.34549273    89.92297284
 Q    380 174 173     2.946700563354    67.83411435   191.45002043
 Q    380 174 173     1.589281024975    67.08824511   217.33102727
 Q    276 275 261     4.774429633858   155.58298948   136.86361448
 Q    383 276 275     2.836604192571    70.26187859    64.36217196
 Q    384 383 276     1.557047184348    24.97038588   353.48576262
 Q    347 102 103     4.424946173017   118.05839009   352.34105026
 Q    386 347 102     3.001334888419    69.55125703   309.97666546
 Q    386 347 102     1.577100718357    50.47818597   292.32166961
 Q     43  41  14     4.859095547832   132.89931409   180.43892321
 Q    389  43  41     2.811249480992    65.72358760   194.22124139
 Q    389  43  41     1.542762045815    47.33720398   173.03826503
 Q    288 287 258     4.377847416677   156.30986988   278.59208779
 Q    392 288 287     3.064679051958    98.79110154   153.92640040
 Q    393 392 288     1.652727295216    22.86660224    43.66177597
 Q    305  81  80     4.366248934915    38.63312794   346.88254230
 Q    395 305  81     2.987082633985   132.62971653   147.04233162
 Q    396 395 305     1.605711315836    23.36352787   349.58662620
 Q    248 235 234     5.746787358437    85.18270284   247.52588781
 Q    398 248 235     2.931695568779    50.40134803    11.30385713
 Q    398 248 235     1.600030124408    74.37999102    16.86881351
 Q    371 146 139     4.786270059739    58.63242664     2.55313884
 Q    401 371 146     2.968614805685    51.71988133   206.37649222
 Q    401 371 146     1.619220745023    40.91108583   237.62233115
 Q    210 209 211     6.506972232429   142.76608928   264.28429297
 Q    404 210 209     3.014927610700    55.43564809   345.40359309
 Q    405 404 210     1.629662829328    23.52651438   258.38264269
 Q    147 146 139     6.920707567742   104.08565367    80.13386868
 Q    407 147 146     2.934860890277    51.49878809   215.82451948
 Q    407 147 146     1.582525761932    73.27686553   205.70495218
 Q    256 254 224     3.942015822345   127.52628630   157.74022589
 Q    410 256 254     2.692312659279   149.04924058    16.46613302
 Q    410 256 254     1.480633890706   156.73164343   306.99385869
 Q     34  32  26     5.125618701927   153.55913646   238.63618016
 Q    413  34  32     2.791554717387    65.79323352   278.63363787
 Q    413  34  32     1.537661225569    38.64753865   284.60098220
 Q    138 137  66     4.761284905572   143.82372054   101.04432796
 Q    416 138 137     2.918632919702    95.34508795    25.57659928
 Q    416 138 137     1.589168672564    96.13384102    49.83211633
 Q    271 269 243     3.988038562055   103.36058796   284.38340088
 Q    419 271 269     2.935347559858   117.16838376    78.72531936
 Q    420 419 271     1.596678804403    24.14697715   139.22506290
 Q    153 152  97     3.735401147436   113.72617701   208.29146109
 Q    422 153 152     2.940331278789    83.91742761   171.35364634
 Q    422 153 152     1.594664631726    71.41593989   192.87481365
 Q    177 176 105     4.984866871878   122.44826804    29.34910457
 Q    425 177 176     3.037525354947    61.50613761   145.24127294
 Q    426 425 177     1.607711649070    23.84315211    25.42782305
 Q     65  31  29     3.390044385608   113.35241138    45.25098906
 Q    428  65  31     2.815248009146   131.51491640   331.52996113
 Q    428  65  31     1.552223393030   153.26382426     1.07120298
 Q    382 380 174     3.317048076818    92.51972184   147.47263597
 Q    431 382 380     2.964461758395   150.98080244   185.17342529
 Q    431 382 380     1.613365791551   171.91266505   139.24814243
 Q    277 276 275     4.237244718302    79.95494801   152.23334640
 Q    434 277 276     3.011075651020   143.75116291   174.94504045
 Q    434 277 276     1.626592129479   150.92392381   215.39177177
 Q    391 389  43     3.973146387820    88.37751320   218.74085219
 Q    437 391 389     2.808834918236   144.35857105   336.51735183
 Q    437 391 389     1.529394482827   166.95758882     9.09197602
 Q    127 126 125     3.711472160166   131.83797565   174.75523903
 Q    440 127 126     2.937962027676   132.49747707   196.86686219
 Q    441 440 127     1.592423674138    25.90177740   187.52842101
 Q    369 368 353     4.262034212626    99.64008978   334.84279653
 Q    443 369 368     2.988038882952    75.17291352   114.62614879
 Q    443 369 368     1.549805867088    75.23500919   140.25662079
 Q    249 248 250     4.471469003752   150.09611481   278.92896646
 Q    446 249 248     2.816262604371    81.63514838   255.76829476
 Q    447 446 249     1.572224887521    27.71075351    24.17852392
 Q    426 425 177     6.982506100521   130.51203916   293.39323141
 Q    449 426 425     2.968374207978    40.92294727   304.56556656
 Q    449 426 425     1.621424667024    25.84755852   268.72255468
 Q    310 308 128     3.653285892500   127.73116070   163.57473654
 Q    452 310 308     2.937779698447   158.45347209   227.85204587
 Q    453 452 310     1.592087258443    24.62855199   208.23724581
 Q    362  63  62     4.111576819975   124.61955785   201.77444075
 Q    455 362  63     2.914714961168    70.75728970   102.06930190
 Q    455 362  63     1.609376694204    58.10292679   126.24811046
 Q    247 245 141     3.510264848079   126.95771731   330.01790767
 Q    458 247 245     2.814296493924   114.40672626   205.48881708
 Q    458 247 245     1.565738173269   142.70629209   212.67883464
 Q    129 128  34     4.167606659946   166.40750096   236.34784798
 Q    461 129 130     2.933765588544    93.47114884   136.08779054
 Q    462 461 129     1.571316086932    23.29087419    68.08572853
 Q    435 434 277     5.064289755418   146.63852630   119.86659728
 Q    464 435 434     2.755956794534   144.91239996   317.97323970
 Q    465 464 435     1.534057281703    27.65003300   136.22907789
 Q    394 393 392     4.111316250015    86.47769966   170.06929961
 Q    467 394 393     2.985587881826   132.22516997    83.14202331
 Q    468 467 394     1.612701627218    22.42945485   223.98002536
 Q    311 281 134     6.606397158394   117.05981883   249.65457040
 Q    470 311 281     3.183389367197   103.27490707   205.65319559
 Q    470 311 281     1.679306380893    89.74917776   191.75064978
 Q    412 410 256     3.701934428301   137.05743993   316.80313252
 Q    473 412 410     2.995379853012   136.52687127    53.96314600
 Q    474 473 412     1.615246107443    23.68844393   201.25792184
 Q    460 458 247     3.825797112590   104.75085143    77.10212630
 Q    476 460 458     2.735929285565   126.28681736   242.31518724
 Q    477 476 460     1.531844221947    27.04182154   179.30248060
 Q    439 437 438     4.030303416341    91.03903757   246.42508996
 Q    479 439 437     2.908091436725   105.35158276   330.99161406
 Q    479 439 437     1.577100718357   129.01502729   335.45889894
 Q    336 335  55     7.884597810709   164.51157921    74.01439321
 Q    482 336 335     3.047853510834    83.30448569   191.37170504
 Q    482 336 335     1.660810193493    61.37732937   201.25427381
 Q     92  44  21     3.511332872267   129.07937440    88.09266819
 Q    485  92  44     2.822848584557   128.33740382    16.22590266
 Q    485  92  44     1.578119334594   149.15189657    44.08576474
 Q    289 287 258     4.064141520989   100.93496228   176.73698671
 Q    488 289 287     2.966870030256   167.10739135   355.10567854
 Q    489 488 289     1.605043984098    26.21745737   254.85947851
 Q    253 251  78     3.764588690449    90.63549090   241.44995731
 Q    491 253 251     2.953660687346   135.88021075   272.11982483
 Q    491 253 251     1.624944724718   151.73096899   309.07072275
 Q    172 171 170     3.922763769781    90.42762240   106.50499551
 Q    494 172 171     2.984152215360   121.40420008   343.60094679
 Q    494 172 171     1.609487635968   144.00323145   353.27475757
 Q    213 212 107     3.660121954307   100.77557439   325.79573090
 Q    497 213 212     2.966027357532   157.87781503   309.56038367
 Q    498 497 213     1.605488902743    22.74238774   214.77646506
 Q    285 284 105     4.004302477759   123.32279431   288.23964268
 Q    500 285 284     2.978642416893    92.94498885   100.96502219
 Q    500 285 284     1.612590906567    84.29340249   121.83136108
 Q    484 482 336     4.213241782602   112.96741325    75.41103928
 Q    503 484 482     3.136262274389   148.34088166     8.86456817
 Q    503 484 482     1.649807757657   160.50516567    50.66566554
 Q    495 494 172     4.693906260332   158.12377463    23.59598314
 Q    506 495 494     3.119708347391    67.21755563   247.63914924
 Q    507 506 495     1.659304374732    20.19096788    46.66900181
 Q    396 395 305     4.751712512144   173.77215494    88.83751169
 Q    509 396 397     2.714438823802    65.29970005   198.73571080
 Q    510 509 396     1.502777900502    26.86596122    67.51293480
 Q     57  56  49     4.313876818456    78.23145013   120.72506378
 Q    512  57  56     2.936442271511   147.61688577   244.01151425
 Q    512  57  56     1.567561715215   171.25219678   235.48314304
 Q     42  41  14     4.138715949827   150.46627389   115.95666726
 Q    515  42  41     2.964100348853    79.72430390   141.55468711
 Q    515  42  41     1.620984122343    61.94728742   159.65643381
 Q    307 305  81     3.838191484542   129.73207904   313.14464708
 Q    518 307 305     2.972461720467   136.84148848    30.56499620
 Q    519 518 307     1.576874269836    24.51777916   126.32014221
 Q    494 172 171     4.235853903139    65.25317610   114.77447154
 Q    521 494 172     2.925781874789    91.22510821   110.70807098
 Q    522 521 494     1.588494391221    26.31378063   171.32975714
 Q    415 413  34     3.802671816310    84.23054387   294.01286243
 Q    524 415 413     2.925964951653   158.89315257    38.62669334
 Q    524 415 413     1.609043823017   168.34937448   303.42822102
 Q    192 191 112     3.686274000930    97.67302735   130.44864342
 Q    527 192 191     2.865537740443   132.44259842   156.17569762
 Q    527 192 191     1.579363417826   156.43853449   171.03515120
 Q    322 321 320     3.758987821594    84.49362046   226.81034570
 Q    530 322 321     2.927185171461   147.32465846   120.19044115
 Q    531 530 322     1.584893379185    24.89662813   153.51510798
 Q    511 510 509     3.989650035522    95.57824047   163.82452541
 Q    533 511 510     2.814930873143   104.85375727   280.97322920
 Q    534 533 511     1.566650209562    27.04390276   182.23405177
 Q    313 312 311     4.050675464397   109.72115376   195.22920165
 Q    536 313 312     2.707193457197   149.60399894    43.50790680
 Q    536 313 312     1.504203010259   161.70716932   109.07000232
 Q    334 332 171     3.698701444678   105.84065356   283.45113513
 Q    539 334 332     2.896772032954   127.25555482   277.27724716
 Q    540 539 334     1.586694906768    24.42528738   199.82569949
 Q    140 102 101     4.372787074559   120.59125432   140.98932763
 Q    542 140 102     3.109159465086    72.07568210   321.47307835
 Q    543 542 140     1.681112944205    22.98117524    63.16082707
 Q    187 185  60     3.991260858355   125.22476691    47.02121614
 Q    545 187 185     2.878158987718   137.92112795    63.12490013
 Q    546 545 187     1.567561715215    24.13073165   219.35564081
 Q     34  32  26     4.094605282193    81.79491055   204.03223702
 Q    548  34  32     2.832446701569   149.21568055   147.91521480
 Q    548  34  32     1.561741752089   171.19511155   196.76668556
 Q    118 116  42     3.829249198822   114.07074626    53.99740449
 Q    551 118 116     2.979121934329   137.21301695   181.12861758
 Q    552 551 118     1.614472124940    23.13974918   182.76240775
 Q    175 173  81     6.480989276662   113.12614731   225.71066441
 Q    554 175 173     2.919305789278    20.97695249   277.35816593
 Q    555 554 175     1.609043823017    26.27208737   146.64297174
 Q    203  91  89     4.045514832378   108.95979452   223.32070663
 Q    557 203  91     3.040815391498    87.60922161   309.62708983
 Q    558 557 203     1.603597145972    22.51595404    49.67355988
 Q    278 221  72     3.570182321559   112.03105133    30.70963271
 Q    560 278 221     2.798135041101    79.87458731   314.51577647
 Q    561 560 278     1.530328179180    25.00609656   282.64379049
 Q     99  98  35     4.625662042238   164.02806210   153.70552979
 Q    563  99  98     3.026572066799    65.96253664   357.59413822
 Q    563  99  98     1.582187241675    50.77844661    21.16112440
 Q    241 239 119     3.862491122416   107.06860068   243.97198062
 Q    566 241 239     2.739646715422   155.66755051   350.82940940
 Q    567 566 241     1.539286047303    27.59215719   153.02915733
 Q     59  29  31     3.444800216827   108.73586410    43.42457507
 Q    569  59  29     2.792450040909   121.61326364    32.79507124
 Q    570 569  59     1.554752007416    26.26964036   198.37670249
 Q    456 455 362     4.835963882172   162.84385952    36.29920943
 Q    572 456 455     3.009889440900   156.06139451    47.02184222
 Q    573 572 456     1.599583687422    23.92229589    35.69828474
 Q    379 377 378     3.825003625677    79.60155950   136.41680391
 Q    575 379 377     3.131932464280   127.47894467   297.62952690
 Q    575 379 377     1.676326620709   147.66458748   288.62561222
 Q    309 308 128     5.778144746114    74.68090053   268.45039614
 Q    578 309 308     2.843582628529   108.33156567   166.23630157
 Q    578 309 308     1.555900019096    95.02019507   142.18031101
 Q    104 101  78     4.589973230345   137.14423700    91.97443786
 Q    581 104 101     2.812138534138    66.08937619    53.77271645
 Q    581 104 101     1.559453484556    45.25517434    33.53180158
 Q    213 212 107     4.722652083021   107.72273492   181.76731010
 Q    584 213 212     2.890416275009    76.90579940   111.64548593
 Q    584 213 212     1.553947894609    61.52506738   132.40544208
 Q    425 177 176     4.149702623961    60.79060667   319.79135718
 Q    587 425 177     2.805018218967    72.24103347   110.52501926
 Q    588 587 425     1.552913423467    28.25020036   176.31927013
 Q    490 489 488     3.520778372219   119.90718021   249.08921558
 Q    590 490 489     2.753234349074   135.08914102   302.09313840
 Q    590 490 489     1.535918437719   159.24294666   328.05270848
 Q     80  26  28     3.597186890425   115.40134837     5.41802350
 Q    593  80  26     2.846281388790   147.06780237   353.75775412
 Q    594 593  80     1.545537215881    25.40845920   183.19203587
 Q    336 335  55     3.846370316749   129.49215809   154.86871482
 Q    596 336 335     2.708907747291    79.18662952   151.71495040
 Q    596 336 335     1.523545916537    66.72625284   125.84609932
 Q    412 410 256     3.711279721302    85.42269951    12.84612255
 Q    599 412 410     2.842514970059   112.74806289   157.97724504
 Q    600 599 412     1.554866846727    25.50920899   208.26914937
 Q    594 593  80     4.034908264425   121.59519274   338.59359333
 Q    602 594 593     2.886460016651    95.61668212   108.45739912
 Q    602 594 593     1.576761033380    74.31310943   120.74960848
 Q     44  21  20     3.398198411180   154.97496118   161.20241435
 Q    605  44  21     2.647842828048   129.42620380   317.90780394
 Q    605  44  21     1.504915059061   154.34601945   344.32427898
 Q    352 351 350     3.843444666565   112.18481352   125.08993342
 Q    608 352 351     2.960363200003   167.24194324   131.45808031
 Q    608 352 351     1.597237846051   168.21020746   358.96908298
 Q    186 185  60     5.372574817236   114.79783315   259.85593428
 Q    611 186 185     2.983434123054    84.91796759    92.64703385
 Q    611 186 185     1.600587995533   108.29981392    90.74729083
 Q    190 189 188     4.550670843979    91.01273711   107.99405593
 Q    614 190 189     2.980619929101   118.46616755   167.90160959
 Q    615 614 190     1.613476459027    23.64963163   234.26112782

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  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
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  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
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4

-------------------------------------
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 final050.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    616
Number of basis functions                   ...   2612
Number of shells                            ...   1044
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            ...   2321
   # of shells in Aux-J                     ...    815
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1044
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 846
Organizing shell pair data                  ... done (  2.4 sec)
Shell pair information
Total number of shell pairs                 ...    545490
Shell pairs after pre-screening             ...    226032
Total number of primitive shell pairs       ...    767232
Primitive shell pairs kept                  ...    268549
          la=0 lb=0:  59843 shell pairs
          la=1 lb=0:  64763 shell pairs
          la=1 lb=1:  17526 shell pairs
          la=2 lb=0:  33851 shell pairs
          la=2 lb=1:  19079 shell pairs
          la=2 lb=2:   5076 shell pairs
          la=3 lb=0:  13328 shell pairs
          la=3 lb=1:   7698 shell pairs
          la=3 lb=2:   4017 shell pairs
          la=3 lb=3:    851 shell pairs

Calculating one electron integrals          ... done (  1.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.6 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4703.458884728148 Eh

SHARK setup successfully completed in   7.6 seconds

Maximum memory used throughout the entire GTOINT-calculation: 315.0 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2321
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final050.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  320
 Basis Dimension        Dim             .... 2414
 Nuclear Repulsion      ENuc            ....   4703.4588847281 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 2.499e-06
Time for diagonalization                   ...    0.972 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.094 sec
Total time needed                          ...    2.104 sec

Time for model grid setup =    1.899 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.6 sec)
  promolecular density results
     # of electrons  =    319.981257341
     EX              =   -277.206492595
     EC              =    -10.922060895
     EX+EC           =   -288.128553490
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.0 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   6.6 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                  ...   413378
Total number of batches                      ...     6631
Average number of points per batch           ...       62
Average number of grid points per atom       ...      671
Time for grid setup =    6.515 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                  ...    52590
Total number of batches                      ...     1041
Average number of points per batch           ...       50
Average number of grid points per atom       ...       85
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                  ...   114685
Total number of batches                      ...     1963
Average number of points per batch           ...       58
Average number of grid points per atom       ...      186
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                  ...   245154
Total number of batches                      ...     4013
Average number of points per batch           ...       61
Average number of grid points per atom       ...      398
UseSFitting                                  ... on

Time for X-Grid setup             =   11.771 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.206 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2537.5439445440   0.000000000000 2.62383769  0.00220445  0.4206028 0.7000
  1  -2539.0037432110  -1.459798666986 2.07947239  0.00169444  0.1621261 0.7000
                               ***Turning on DIIS***
  2  -2539.4687917494  -0.465048538453 1.16731737  0.00108629  0.0386383 0.0000
  3  -2540.3091844756  -0.840392726107 1.91232121  0.00155758  0.0943507 0.0000
  4  -2540.4672534266  -0.158068951012 0.47099190  0.00037875  0.0180612 0.0000
  5  -2540.4723873460  -0.005133919426 0.11971443  0.00009573  0.0052149 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  -2540.47273269  -0.0003453401  0.000213  0.000213  0.015860  0.000019
               *** Restarting incremental Fock matrix formation ***
  7  -2540.47281428  -0.0000815918  0.000111  0.000235  0.016104  0.000045
  8  -2540.47281606  -0.0000017864  0.000131  0.000088  0.009814  0.000011
  9  -2540.47282263  -0.0000065676  0.000018  0.000040  0.009540  0.000013
 10  -2540.47282274  -0.0000001038  0.000015  0.000012  0.006340  0.000004
 11  -2540.47282282  -0.0000000862  0.000004  0.000009  0.006568  0.000006
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -56.343405700 Eh
New exchange energy                            =    -56.343392384 Eh
Exchange energy change after final integration =      0.000013316 Eh
Total energy after final integration           =  -2540.472809514 Eh
Final COS-X integration done in                =    73.618 sec

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

Total Energy       :        -2540.47280951 Eh          -69129.77964 eV

Components:
Nuclear Repulsion  :         4703.45888473 Eh          127987.62302 eV
Electronic Energy  :        -7243.93169424 Eh         -197117.40266 eV
One Electron Energy:       -12981.36999583 Eh         -353241.03601 eV
Two Electron Energy:         5737.43830159 Eh          156123.63336 eV
Max COSX asymmetry :            0.00001191 Eh               0.00032 eV

Virial components:
Potential Energy   :        -4899.97210304 Eh         -133335.01955 eV
Kinetic Energy     :         2359.49929353 Eh           64205.23991 eV
Virial Ratio       :            2.07669997


DFT components:
N(Alpha)           :      160.000430852672 electrons
N(Beta)            :      160.000430852672 electrons
N(Total)           :      320.000861705344 electrons
E(X)               :     -224.414026486300 Eh       
E(C)               :      -12.963400156192 Eh       
E(XC)              :     -237.377426642492 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -7.9044e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.4409e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.3140e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.7484e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.2217e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final050.orca.gbw) ****
             **** DENSITY final050.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final050.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final050.orca.gbw) ****
             **** DENSITY final050.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.185746      -522.0707 
   1   2.0000     -19.168856      -521.6111 
   2   2.0000     -19.166653      -521.5512 
   3   2.0000     -19.161510      -521.4112 
   4   2.0000     -19.159113      -521.3460 
   5   2.0000     -19.157407      -521.2995 
   6   2.0000     -19.152575      -521.1681 
   7   2.0000     -19.152276      -521.1599 
   8   2.0000     -19.151928      -521.1505 
   9   2.0000     -19.151527      -521.1395 
  10   2.0000     -19.151118      -521.1284 
  11   2.0000     -19.150011      -521.0983 
  12   2.0000     -19.146360      -520.9989 
  13   2.0000     -19.143126      -520.9109 
  14   2.0000     -19.140973      -520.8523 
  15   2.0000     -19.138250      -520.7783 
  16   2.0000     -19.133515      -520.6494 
  17   2.0000     -19.131243      -520.5876 
  18   2.0000     -19.130868      -520.5774 
  19   2.0000     -19.126912      -520.4697 
  20   2.0000     -19.126411      -520.4561 
  21   2.0000     -19.125304      -520.4260 
  22   2.0000     -19.125073      -520.4197 
  23   2.0000     -19.124162      -520.3949 
  24   2.0000     -19.120636      -520.2990 
  25   2.0000     -19.114762      -520.1391 
  26   2.0000     -19.113569      -520.1066 
  27   2.0000     -19.112909      -520.0887 
  28   2.0000     -19.111475      -520.0497 
  29   2.0000     -10.229882      -278.3692 
  30   2.0000     -10.203774      -277.6588 
  31   2.0000     -10.169786      -276.7339 
  32   2.0000     -10.161520      -276.5090 
  33   2.0000      -1.066510       -29.0212 
  34   2.0000      -1.050482       -28.5851 
  35   2.0000      -1.050075       -28.5740 
  36   2.0000      -1.049309       -28.5531 
  37   2.0000      -1.042013       -28.3546 
  38   2.0000      -1.040755       -28.3204 
  39   2.0000      -1.039980       -28.2993 
  40   2.0000      -1.036633       -28.2082 
  41   2.0000      -1.036153       -28.1952 
  42   2.0000      -1.031465       -28.0676 
  43   2.0000      -1.030844       -28.0507 
  44   2.0000      -1.028290       -27.9812 
  45   2.0000      -1.027318       -27.9548 
  46   2.0000      -1.024724       -27.8841 
  47   2.0000      -1.024071       -27.8664 
  48   2.0000      -1.022208       -27.8157 
  49   2.0000      -1.020655       -27.7734 
  50   2.0000      -1.016664       -27.6648 
  51   2.0000      -1.013931       -27.5905 
  52   2.0000      -1.011632       -27.5279 
  53   2.0000      -1.011217       -27.5166 
  54   2.0000      -1.008509       -27.4429 
  55   2.0000      -1.006091       -27.3771 
  56   2.0000      -1.003443       -27.3051 
  57   2.0000      -1.002962       -27.2920 
  58   2.0000      -1.001886       -27.2627 
  59   2.0000      -0.990412       -26.9505 
  60   2.0000      -0.989766       -26.9329 
  61   2.0000      -0.977578       -26.6012 
  62   2.0000      -0.792259       -21.5585 
  63   2.0000      -0.725449       -19.7405 
  64   2.0000      -0.638374       -17.3710 
  65   2.0000      -0.583468       -15.8770 
  66   2.0000      -0.578358       -15.7379 
  67   2.0000      -0.575741       -15.6667 
  68   2.0000      -0.566159       -15.4060 
  69   2.0000      -0.564645       -15.3648 
  70   2.0000      -0.559218       -15.2171 
  71   2.0000      -0.555986       -15.1291 
  72   2.0000      -0.555901       -15.1268 
  73   2.0000      -0.549872       -14.9628 
  74   2.0000      -0.549507       -14.9529 
  75   2.0000      -0.544584       -14.8189 
  76   2.0000      -0.543975       -14.8023 
  77   2.0000      -0.543428       -14.7874 
  78   2.0000      -0.541763       -14.7421 
  79   2.0000      -0.539057       -14.6685 
  80   2.0000      -0.538810       -14.6618 
  81   2.0000      -0.536753       -14.6058 
  82   2.0000      -0.536562       -14.6006 
  83   2.0000      -0.534927       -14.5561 
  84   2.0000      -0.530827       -14.4445 
  85   2.0000      -0.530236       -14.4285 
  86   2.0000      -0.528027       -14.3684 
  87   2.0000      -0.527438       -14.3523 
  88   2.0000      -0.525145       -14.2899 
  89   2.0000      -0.523965       -14.2578 
  90   2.0000      -0.522715       -14.2238 
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 1427   0.0000       3.598767        97.9274 
 1428   0.0000       3.600808        97.9830 
 1429   0.0000       3.604724        98.0895 
 1430   0.0000       3.605947        98.1228 
 1431   0.0000       3.609919        98.2309 
 1432   0.0000       3.612127        98.2910 
 1433   0.0000       3.617094        98.4261 
 1434   0.0000       3.618553        98.4658 
 1435   0.0000       3.621751        98.5528 
 1436   0.0000       3.626057        98.6700 
 1437   0.0000       3.633035        98.8599 
 1438   0.0000       3.635626        98.9304 
 1439   0.0000       3.638538        99.0097 
 1440   0.0000       3.641270        99.0840 
 1441   0.0000       3.644367        99.1683 
 1442   0.0000       3.645151        99.1896 
 1443   0.0000       3.647785        99.2613 
 1444   0.0000       3.650004        99.3217 
 1445   0.0000       3.651489        99.3621 
 1446   0.0000       3.652511        99.3899 
 1447   0.0000       3.655526        99.4719 
 1448   0.0000       3.657387        99.5226 
 1449   0.0000       3.663516        99.6893 
 1450   0.0000       3.665680        99.7482 
 1451   0.0000       3.671510        99.9069 
 1452   0.0000       3.672332        99.9292 
 1453   0.0000       3.674794        99.9962 
 1454   0.0000       3.677452       100.0685 
 1455   0.0000       3.684488       100.2600 
 1456   0.0000       3.687235       100.3348 
 1457   0.0000       3.692526       100.4788 
 1458   0.0000       3.693017       100.4921 
 1459   0.0000       3.697587       100.6165 
 1460   0.0000       3.699413       100.6661 
 1461   0.0000       3.701314       100.7179 
 1462   0.0000       3.702681       100.7551 
 1463   0.0000       3.703263       100.7709 
 1464   0.0000       3.709492       100.9404 
 1465   0.0000       3.710252       100.9611 
 1466   0.0000       3.716222       101.1235 
 1467   0.0000       3.720680       101.2449 
 1468   0.0000       3.721662       101.2716 
 1469   0.0000       3.723893       101.3323 
 1470   0.0000       3.728938       101.4696 
 1471   0.0000       3.731327       101.5346 
 1472   0.0000       3.734713       101.6267 
 1473   0.0000       3.735878       101.6584 
 1474   0.0000       3.737825       101.7114 
 1475   0.0000       3.740161       101.7749 
 1476   0.0000       3.745908       101.9313 
 1477   0.0000       3.749515       102.0295 
 1478   0.0000       3.752248       102.1039 
 1479   0.0000       3.756775       102.2270 
 1480   0.0000       3.759735       102.3076 
 1481   0.0000       3.763068       102.3983 
 1482   0.0000       3.764984       102.4504 
 1483   0.0000       3.768806       102.5544 
 1484   0.0000       3.773578       102.6843 
 1485   0.0000       3.774131       102.6993 
 1486   0.0000       3.776567       102.7656 
 1487   0.0000       3.780918       102.8840 
 1488   0.0000       3.784105       102.9707 
 1489   0.0000       3.785864       103.0186 
 1490   0.0000       3.789884       103.1280 
 1491   0.0000       3.792105       103.1884 
 1492   0.0000       3.795230       103.2735 
 1493   0.0000       3.797431       103.3333 
 1494   0.0000       3.801554       103.4455 
 1495   0.0000       3.803233       103.4912 
 1496   0.0000       3.809412       103.6594 
 1497   0.0000       3.810471       103.6882 
 1498   0.0000       3.815126       103.8149 
 1499   0.0000       3.819365       103.9302 
 1500   0.0000       3.825007       104.0837 
 1501   0.0000       3.827970       104.1644 
 1502   0.0000       3.828377       104.1754 
 1503   0.0000       3.831765       104.2676 
 1504   0.0000       3.834107       104.3314 
 1505   0.0000       3.835486       104.3689 
 1506   0.0000       3.840935       104.5171 
 1507   0.0000       3.841478       104.5319 
 1508   0.0000       3.847482       104.6953 
 1509   0.0000       3.850260       104.7709 
 1510   0.0000       3.853030       104.8463 
 1511   0.0000       3.854378       104.8830 
 1512   0.0000       3.857412       104.9655 
 1513   0.0000       3.858993       105.0085 
 1514   0.0000       3.864127       105.1482 
 1515   0.0000       3.866346       105.2086 
 1516   0.0000       3.867177       105.2312 
 1517   0.0000       3.867816       105.2486 
 1518   0.0000       3.875285       105.4519 
 1519   0.0000       3.879470       105.5657 
 1520   0.0000       3.888240       105.8044 
 1521   0.0000       3.889428       105.8367 
 1522   0.0000       3.891621       105.8964 
 1523   0.0000       3.893089       105.9363 
 1524   0.0000       3.894781       105.9824 
 1525   0.0000       3.897674       106.0611 
 1526   0.0000       3.898036       106.0709 
 1527   0.0000       3.901678       106.1701 
 1528   0.0000       3.903472       106.2189 
 1529   0.0000       3.905129       106.2640 
 1530   0.0000       3.908286       106.3499 
 1531   0.0000       3.909304       106.3776 
 1532   0.0000       3.913042       106.4793 
 1533   0.0000       3.914629       106.5225 
 1534   0.0000       3.918748       106.6346 
 1535   0.0000       3.919582       106.6573 
 1536   0.0000       3.922932       106.7484 
 1537   0.0000       3.926020       106.8324 
 1538   0.0000       3.926416       106.8432 
 1539   0.0000       3.928758       106.9069 
 1540   0.0000       3.931131       106.9715 
 1541   0.0000       3.935244       107.0834 
 1542   0.0000       3.935976       107.1034 
 1543   0.0000       3.936634       107.1213 
 1544   0.0000       3.940169       107.2175 
 1545   0.0000       3.942591       107.2834 
 1546   0.0000       3.946906       107.4008 
 1547   0.0000       3.949009       107.4580 
 1548   0.0000       3.951615       107.5289 
 1549   0.0000       3.952731       107.5593 
 1550   0.0000       3.955849       107.6441 
 1551   0.0000       3.956626       107.6653 
 1552   0.0000       3.957166       107.6800 
 1553   0.0000       3.960184       107.7621 
 1554   0.0000       3.965207       107.8988 
 1555   0.0000       3.967029       107.9484 
 1556   0.0000       3.968590       107.9908 
 1557   0.0000       3.969814       108.0241 
 1558   0.0000       3.969973       108.0284 
 1559   0.0000       3.974206       108.1436 
 1560   0.0000       3.975302       108.1735 
 1561   0.0000       3.978130       108.2504 
 1562   0.0000       3.978742       108.2671 
 1563   0.0000       3.980894       108.3256 
 1564   0.0000       3.983360       108.3927 
 1565   0.0000       3.986380       108.4749 
 1566   0.0000       3.988153       108.5232 
 1567   0.0000       3.991262       108.6078 
 1568   0.0000       3.994071       108.6842 
 1569   0.0000       3.996402       108.7476 
 1570   0.0000       3.998959       108.8172 
 1571   0.0000       4.000314       108.8541 
 1572   0.0000       4.002194       108.9052 
 1573   0.0000       4.002914       108.9248 
 1574   0.0000       4.007704       109.0552 
 1575   0.0000       4.008603       109.0796 
 1576   0.0000       4.010186       109.1227 
 1577   0.0000       4.014141       109.2303 
 1578   0.0000       4.015859       109.2771 
 1579   0.0000       4.018476       109.3483 
 1580   0.0000       4.021609       109.4335 
 1581   0.0000       4.022979       109.4708 
 1582   0.0000       4.025089       109.5282 
 1583   0.0000       4.029659       109.6526 
 1584   0.0000       4.030204       109.6674 
 1585   0.0000       4.035743       109.8181 
 1586   0.0000       4.036522       109.8393 
 1587   0.0000       4.040254       109.9409 
 1588   0.0000       4.042618       110.0052 
 1589   0.0000       4.045055       110.0715 
 1590   0.0000       4.048888       110.1758 
 1591   0.0000       4.049297       110.1870 
 1592   0.0000       4.052066       110.2623 
 1593   0.0000       4.053324       110.2966 
 1594   0.0000       4.059352       110.4606 
 1595   0.0000       4.059639       110.4684 
 1596   0.0000       4.062612       110.5493 
 1597   0.0000       4.063537       110.5745 
 1598   0.0000       4.066442       110.6535 
 1599   0.0000       4.068370       110.7060 
 1600   0.0000       4.069470       110.7359 
 1601   0.0000       4.070779       110.7715 
 1602   0.0000       4.073763       110.8527 
 1603   0.0000       4.077207       110.9464 
 1604   0.0000       4.079617       111.0120 
 1605   0.0000       4.084395       111.1420 
 1606   0.0000       4.085235       111.1649 
 1607   0.0000       4.085788       111.1799 
 1608   0.0000       4.087644       111.2304 
 1609   0.0000       4.090076       111.2966 
 1610   0.0000       4.092176       111.3538 
 1611   0.0000       4.096624       111.4748 
 1612   0.0000       4.099141       111.5433 
 1613   0.0000       4.103141       111.6521 
 1614   0.0000       4.103962       111.6745 
 1615   0.0000       4.105948       111.7285 
 1616   0.0000       4.108807       111.8063 
 1617   0.0000       4.110890       111.8630 
 1618   0.0000       4.113197       111.9258 
 1619   0.0000       4.115912       111.9997 
 1620   0.0000       4.118232       112.0628 
 1621   0.0000       4.119954       112.1096 
 1622   0.0000       4.123095       112.1951 
 1623   0.0000       4.123966       112.2188 
 1624   0.0000       4.128473       112.3415 
 1625   0.0000       4.130788       112.4044 
 1626   0.0000       4.133069       112.4665 
 1627   0.0000       4.136171       112.5509 
 1628   0.0000       4.139781       112.6492 
 1629   0.0000       4.142835       112.7323 
 1630   0.0000       4.144722       112.7836 
 1631   0.0000       4.146533       112.8329 
 1632   0.0000       4.147442       112.8576 
 1633   0.0000       4.149267       112.9073 
 1634   0.0000       4.154444       113.0482 
 1635   0.0000       4.156467       113.1032 
 1636   0.0000       4.157759       113.1384 
 1637   0.0000       4.160589       113.2154 
 1638   0.0000       4.162066       113.2556 
 1639   0.0000       4.164586       113.3241 
 1640   0.0000       4.169086       113.4466 
 1641   0.0000       4.173638       113.5705 
 1642   0.0000       4.174758       113.6009 
 1643   0.0000       4.175994       113.6346 
 1644   0.0000       4.177343       113.6713 
 1645   0.0000       4.183288       113.8330 
 1646   0.0000       4.185185       113.8847 
 1647   0.0000       4.185938       113.9052 
 1648   0.0000       4.188081       113.9635 
 1649   0.0000       4.192263       114.0773 
 1650   0.0000       4.194247       114.1313 
 1651   0.0000       4.196909       114.2037 
 1652   0.0000       4.202172       114.3469 
 1653   0.0000       4.204673       114.4150 
 1654   0.0000       4.206890       114.4753 
 1655   0.0000       4.208088       114.5079 
 1656   0.0000       4.211668       114.6053 
 1657   0.0000       4.213831       114.6642 
 1658   0.0000       4.216690       114.7420 
 1659   0.0000       4.218768       114.7985 
 1660   0.0000       4.221734       114.8792 
 1661   0.0000       4.224491       114.9542 
 1662   0.0000       4.227570       115.0380 
 1663   0.0000       4.236798       115.2891 
 1664   0.0000       4.242117       115.4339 
 1665   0.0000       4.243262       115.4650 
 1666   0.0000       4.245635       115.5296 
 1667   0.0000       4.247876       115.5906 
 1668   0.0000       4.250305       115.6567 
 1669   0.0000       4.251829       115.6981 
 1670   0.0000       4.257003       115.8389 
 1671   0.0000       4.261454       115.9601 
 1672   0.0000       4.264897       116.0537 
 1673   0.0000       4.265478       116.0696 
 1674   0.0000       4.270969       116.2190 
 1675   0.0000       4.271574       116.2354 
 1676   0.0000       4.276036       116.3569 
 1677   0.0000       4.279587       116.4535 
 1678   0.0000       4.280918       116.4897 
 1679   0.0000       4.282889       116.5433 
 1680   0.0000       4.284179       116.5784 
 1681   0.0000       4.289067       116.7114 
 1682   0.0000       4.290483       116.7500 
 1683   0.0000       4.293809       116.8405 
 1684   0.0000       4.295759       116.8935 
 1685   0.0000       4.298243       116.9611 
 1686   0.0000       4.303362       117.1004 
 1687   0.0000       4.307750       117.2198 
 1688   0.0000       4.311294       117.3163 
 1689   0.0000       4.312853       117.3587 
 1690   0.0000       4.317953       117.4975 
 1691   0.0000       4.322059       117.6092 
 1692   0.0000       4.326066       117.7182 
 1693   0.0000       4.326853       117.7397 
 1694   0.0000       4.332537       117.8943 
 1695   0.0000       4.333900       117.9314 
 1696   0.0000       4.337960       118.0419 
 1697   0.0000       4.344704       118.2254 
 1698   0.0000       4.348285       118.3228 
 1699   0.0000       4.349493       118.3557 
 1700   0.0000       4.354948       118.5042 
 1701   0.0000       4.361119       118.6721 
 1702   0.0000       4.363640       118.7407 
 1703   0.0000       4.368435       118.8712 
 1704   0.0000       4.372536       118.9828 
 1705   0.0000       4.376095       119.0796 
 1706   0.0000       4.383964       119.2937 
 1707   0.0000       4.390006       119.4581 
 1708   0.0000       4.392877       119.5363 
 1709   0.0000       4.397955       119.6744 
 1710   0.0000       4.401291       119.7652 
 1711   0.0000       4.407833       119.9432 
 1712   0.0000       4.411964       120.0556 
 1713   0.0000       4.420052       120.2757 
 1714   0.0000       4.427123       120.4681 
 1715   0.0000       4.431891       120.5979 
 1716   0.0000       4.434430       120.6670 
 1717   0.0000       4.436953       120.7356 
 1718   0.0000       4.447191       121.0142 
 1719   0.0000       4.451218       121.1238 
 1720   0.0000       4.455040       121.2278 
 1721   0.0000       4.459155       121.3398 
 1722   0.0000       4.465399       121.5097 
 1723   0.0000       4.471942       121.6877 
 1724   0.0000       4.479451       121.8921 
 1725   0.0000       4.482731       121.9813 
 1726   0.0000       4.484651       122.0336 
 1727   0.0000       4.486930       122.0956 
 1728   0.0000       4.490939       122.2047 
 1729   0.0000       4.496970       122.3688 
 1730   0.0000       4.508199       122.6743 
 1731   0.0000       4.508645       122.6865 
 1732   0.0000       4.512421       122.7892 
 1733   0.0000       4.514846       122.8552 
 1734   0.0000       4.524644       123.1218 
 1735   0.0000       4.525991       123.1585 
 1736   0.0000       4.532771       123.3430 
 1737   0.0000       4.533742       123.3694 
 1738   0.0000       4.540449       123.5519 
 1739   0.0000       4.545678       123.6942 
 1740   0.0000       4.550253       123.8187 
 1741   0.0000       4.559305       124.0650 
 1742   0.0000       4.569817       124.3510 
 1743   0.0000       4.577155       124.5507 
 1744   0.0000       4.583109       124.7127 
 1745   0.0000       4.585672       124.7825 
 1746   0.0000       4.599645       125.1627 
 1747   0.0000       4.603862       125.2775 
 1748   0.0000       4.605431       125.3201 
 1749   0.0000       4.612011       125.4992 
 1750   0.0000       4.614760       125.5740 
 1751   0.0000       4.621998       125.7710 
 1752   0.0000       4.623501       125.8119 
 1753   0.0000       4.629863       125.9850 
 1754   0.0000       4.632811       126.0652 
 1755   0.0000       4.638026       126.2071 
 1756   0.0000       4.639874       126.2574 
 1757   0.0000       4.648593       126.4947 
 1758   0.0000       4.655384       126.6794 
 1759   0.0000       4.663417       126.8980 
 1760   0.0000       4.664662       126.9319 
 1761   0.0000       4.675091       127.2157 
 1762   0.0000       4.679460       127.3346 
 1763   0.0000       4.680182       127.3542 
 1764   0.0000       4.683347       127.4403 
 1765   0.0000       4.685332       127.4944 
 1766   0.0000       4.688620       127.5838 
 1767   0.0000       4.689554       127.6092 
 1768   0.0000       4.693336       127.7122 
 1769   0.0000       4.695009       127.7577 
 1770   0.0000       4.700004       127.8936 
 1771   0.0000       4.703751       127.9956 
 1772   0.0000       4.708953       128.1371 
 1773   0.0000       4.713098       128.2499 
 1774   0.0000       4.714025       128.2751 
 1775   0.0000       4.716612       128.3455 
 1776   0.0000       4.720679       128.4562 
 1777   0.0000       4.725515       128.5878 
 1778   0.0000       4.727738       128.6483 
 1779   0.0000       4.729705       128.7018 
 1780   0.0000       4.733799       128.8132 
 1781   0.0000       4.739986       128.9816 
 1782   0.0000       4.742725       129.0561 
 1783   0.0000       4.746362       129.1551 
 1784   0.0000       4.751114       129.2844 
 1785   0.0000       4.753772       129.3567 
 1786   0.0000       4.757021       129.4451 
 1787   0.0000       4.757803       129.4664 
 1788   0.0000       4.761823       129.5758 
 1789   0.0000       4.766295       129.6975 
 1790   0.0000       4.772834       129.8754 
 1791   0.0000       4.774671       129.9254 
 1792   0.0000       4.775244       129.9410 
 1793   0.0000       4.780786       130.0918 
 1794   0.0000       4.782769       130.1458 
 1795   0.0000       4.785321       130.2152 
 1796   0.0000       4.789155       130.3195 
 1797   0.0000       4.790883       130.3666 
 1798   0.0000       4.792899       130.4214 
 1799   0.0000       4.795263       130.4857 
 1800   0.0000       4.796522       130.5200 
 1801   0.0000       4.797309       130.5414 
 1802   0.0000       4.805964       130.7769 
 1803   0.0000       4.808385       130.8428 
 1804   0.0000       4.809793       130.8811 
 1805   0.0000       4.815604       131.0392 
 1806   0.0000       4.819228       131.1379 
 1807   0.0000       4.821524       131.2003 
 1808   0.0000       4.824471       131.2805 
 1809   0.0000       4.828498       131.3901 
 1810   0.0000       4.828784       131.3979 
 1811   0.0000       4.830427       131.4426 
 1812   0.0000       4.833014       131.5130 
 1813   0.0000       4.835752       131.5875 
 1814   0.0000       4.840494       131.7165 
 1815   0.0000       4.842916       131.7824 
 1816   0.0000       4.843966       131.8110 
 1817   0.0000       4.847830       131.9162 
 1818   0.0000       4.849440       131.9600 
 1819   0.0000       4.853656       132.0747 
 1820   0.0000       4.857700       132.1847 
 1821   0.0000       4.858382       132.2033 
 1822   0.0000       4.864699       132.3752 
 1823   0.0000       4.867031       132.4387 
 1824   0.0000       4.871605       132.5631 
 1825   0.0000       4.875792       132.6770 
 1826   0.0000       4.877475       132.7229 
 1827   0.0000       4.879040       132.7654 
 1828   0.0000       4.882548       132.8609 
 1829   0.0000       4.883854       132.8964 
 1830   0.0000       4.886269       132.9621 
 1831   0.0000       4.889371       133.0466 
 1832   0.0000       4.892115       133.1212 
 1833   0.0000       4.895458       133.2122 
 1834   0.0000       4.898571       133.2969 
 1835   0.0000       4.903568       133.4329 
 1836   0.0000       4.905872       133.4956 
 1837   0.0000       4.908182       133.5584 
 1838   0.0000       4.910753       133.6284 
 1839   0.0000       4.913028       133.6903 
 1840   0.0000       4.916703       133.7903 
 1841   0.0000       4.926859       134.0666 
 1842   0.0000       4.930191       134.1573 
 1843   0.0000       4.932267       134.2138 
 1844   0.0000       4.934506       134.2747 
 1845   0.0000       4.936119       134.3186 
 1846   0.0000       4.938964       134.3960 
 1847   0.0000       4.942948       134.5045 
 1848   0.0000       4.948920       134.6670 
 1849   0.0000       4.950782       134.7176 
 1850   0.0000       4.952379       134.7611 
 1851   0.0000       4.956489       134.8729 
 1852   0.0000       4.959487       134.9545 
 1853   0.0000       4.966713       135.1511 
 1854   0.0000       4.970598       135.2568 
 1855   0.0000       4.976984       135.4306 
 1856   0.0000       4.979758       135.5061 
 1857   0.0000       4.983641       135.6118 
 1858   0.0000       4.985436       135.6606 
 1859   0.0000       4.991532       135.8265 
 1860   0.0000       4.997085       135.9776 
 1861   0.0000       5.001951       136.1100 
 1862   0.0000       5.002756       136.1319 
 1863   0.0000       5.005187       136.1981 
 1864   0.0000       5.007835       136.2701 
 1865   0.0000       5.017566       136.5349 
 1866   0.0000       5.022467       136.6683 
 1867   0.0000       5.024763       136.7308 
 1868   0.0000       5.031265       136.9077 
 1869   0.0000       5.037922       137.0888 
 1870   0.0000       5.041589       137.1886 
 1871   0.0000       5.049342       137.3996 
 1872   0.0000       5.053030       137.4999 
 1873   0.0000       5.054732       137.5463 
 1874   0.0000       5.058941       137.6608 
 1875   0.0000       5.070379       137.9720 
 1876   0.0000       5.075693       138.1166 
 1877   0.0000       5.079386       138.2171 
 1878   0.0000       5.085079       138.3720 
 1879   0.0000       5.086669       138.4153 
 1880   0.0000       5.090467       138.5186 
 1881   0.0000       5.092969       138.5867 
 1882   0.0000       5.099113       138.7539 
 1883   0.0000       5.103898       138.8841 
 1884   0.0000       5.106855       138.9646 
 1885   0.0000       5.110203       139.0557 
 1886   0.0000       5.120190       139.3275 
 1887   0.0000       5.121797       139.3712 
 1888   0.0000       5.124589       139.4472 
 1889   0.0000       5.130212       139.6002 
 1890   0.0000       5.138786       139.8335 
 1891   0.0000       5.145036       140.0036 
 1892   0.0000       5.147860       140.0804 
 1893   0.0000       5.153211       140.2260 
 1894   0.0000       5.160010       140.4110 
 1895   0.0000       5.169884       140.6797 
 1896   0.0000       5.172457       140.7497 
 1897   0.0000       5.174056       140.7932 
 1898   0.0000       5.178129       140.9040 
 1899   0.0000       5.186919       141.1432 
 1900   0.0000       5.192737       141.3015 
 1901   0.0000       5.195787       141.3846 
 1902   0.0000       5.202663       141.5717 
 1903   0.0000       5.205803       141.6571 
 1904   0.0000       5.213543       141.8677 
 1905   0.0000       5.219497       142.0297 
 1906   0.0000       5.221982       142.0973 
 1907   0.0000       5.224994       142.1793 
 1908   0.0000       5.234629       142.4415 
 1909   0.0000       5.236662       142.4968 
 1910   0.0000       5.240296       142.5957 
 1911   0.0000       5.243760       142.6900 
 1912   0.0000       5.253042       142.9425 
 1913   0.0000       5.255954       143.0218 
 1914   0.0000       5.261625       143.1761 
 1915   0.0000       5.271223       143.4373 
 1916   0.0000       5.274193       143.5181 
 1917   0.0000       5.279043       143.6501 
 1918   0.0000       5.283748       143.7781 
 1919   0.0000       5.295195       144.0896 
 1920   0.0000       5.295852       144.1075 
 1921   0.0000       5.304108       144.3321 
 1922   0.0000       5.311813       144.5418 
 1923   0.0000       5.315618       144.6453 
 1924   0.0000       5.322230       144.8252 
 1925   0.0000       5.323603       144.8626 
 1926   0.0000       5.337743       145.2474 
 1927   0.0000       5.340284       145.3165 
 1928   0.0000       5.351771       145.6291 
 1929   0.0000       5.361054       145.8817 
 1930   0.0000       5.362768       145.9283 
 1931   0.0000       5.368117       146.0739 
 1932   0.0000       5.378974       146.3693 
 1933   0.0000       5.387859       146.6111 
 1934   0.0000       5.403252       147.0300 
 1935   0.0000       5.409949       147.2122 
 1936   0.0000       5.416247       147.3836 
 1937   0.0000       5.422828       147.5626 
 1938   0.0000       5.434843       147.8896 
 1939   0.0000       5.439100       148.0054 
 1940   0.0000       5.444550       148.1537 
 1941   0.0000       5.450304       148.3103 
 1942   0.0000       5.457447       148.5047 
 1943   0.0000       5.459919       148.5720 
 1944   0.0000       5.471510       148.8873 
 1945   0.0000       5.480376       149.1286 
 1946   0.0000       5.486892       149.3059 
 1947   0.0000       5.488888       149.3602 
 1948   0.0000       5.498641       149.6256 
 1949   0.0000       5.503721       149.7639 
 1950   0.0000       5.512651       150.0069 
 1951   0.0000       5.522121       150.2646 
 1952   0.0000       5.525886       150.3670 
 1953   0.0000       5.555183       151.1642 
 1954   0.0000       5.556871       151.2101 
 1955   0.0000       5.563833       151.3996 
 1956   0.0000       5.573366       151.6590 
 1957   0.0000       5.584361       151.9582 
 1958   0.0000       5.601717       152.4305 
 1959   0.0000       5.615181       152.7969 
 1960   0.0000       5.640428       153.4838 
 1961   0.0000       5.649381       153.7275 
 1962   0.0000       5.653196       153.8313 
 1963   0.0000       5.673743       154.3904 
 1964   0.0000       5.679934       154.5589 
 1965   0.0000       5.689470       154.8184 
 1966   0.0000       5.708013       155.3229 
 1967   0.0000       5.712372       155.4416 
 1968   0.0000       5.719930       155.6472 
 1969   0.0000       5.730414       155.9325 
 1970   0.0000       5.754622       156.5912 
 1971   0.0000       5.755057       156.6031 
 1972   0.0000       5.763484       156.8324 
 1973   0.0000       5.781191       157.3142 
 1974   0.0000       5.783431       157.3752 
 1975   0.0000       5.795229       157.6962 
 1976   0.0000       5.801905       157.8779 
 1977   0.0000       5.809291       158.0788 
 1978   0.0000       5.825512       158.5202 
 1979   0.0000       5.829958       158.6412 
 1980   0.0000       5.833096       158.7266 
 1981   0.0000       5.841294       158.9497 
 1982   0.0000       5.845922       159.0756 
 1983   0.0000       5.855657       159.3405 
 1984   0.0000       5.858141       159.4081 
 1985   0.0000       5.870362       159.7407 
 1986   0.0000       5.877140       159.9251 
 1987   0.0000       5.891306       160.3106 
 1988   0.0000       5.893007       160.3569 
 1989   0.0000       5.906019       160.7109 
 1990   0.0000       5.922754       161.1663 
 1991   0.0000       5.943806       161.7392 
 1992   0.0000       5.950316       161.9163 
 1993   0.0000       5.952441       161.9742 
 1994   0.0000       5.957950       162.1241 
 1995   0.0000       5.960048       162.1811 
 1996   0.0000       5.968169       162.4021 
 1997   0.0000       5.980312       162.7326 
 1998   0.0000       5.983265       162.8129 
 1999   0.0000       5.991114       163.0265 
 2000   0.0000       5.994164       163.1095 
 2001   0.0000       5.995757       163.1528 
 2002   0.0000       6.005989       163.4313 
 2003   0.0000       6.013083       163.6243 
 2004   0.0000       6.018340       163.7674 
 2005   0.0000       6.018846       163.7811 
 2006   0.0000       6.030108       164.0876 
 2007   0.0000       6.032597       164.1553 
 2008   0.0000       6.036965       164.2742 
 2009   0.0000       6.043889       164.4626 
 2010   0.0000       6.050523       164.6431 
 2011   0.0000       6.052328       164.6922 
 2012   0.0000       6.054261       164.7448 
 2013   0.0000       6.058173       164.8513 
 2014   0.0000       6.061359       164.9380 
 2015   0.0000       6.062570       164.9709 
 2016   0.0000       6.064574       165.0254 
 2017   0.0000       6.073646       165.2723 
 2018   0.0000       6.079412       165.4292 
 2019   0.0000       6.084665       165.5721 
 2020   0.0000       6.086240       165.6150 
 2021   0.0000       6.094100       165.8289 
 2022   0.0000       6.095610       165.8700 
 2023   0.0000       6.098262       165.9421 
 2024   0.0000       6.103288       166.0789 
 2025   0.0000       6.105060       166.1271 
 2026   0.0000       6.107150       166.1840 
 2027   0.0000       6.111787       166.3102 
 2028   0.0000       6.115440       166.4096 
 2029   0.0000       6.118343       166.4886 
 2030   0.0000       6.126968       166.7233 
 2031   0.0000       6.130385       166.8162 
 2032   0.0000       6.134945       166.9403 
 2033   0.0000       6.141736       167.1251 
 2034   0.0000       6.146883       167.2652 
 2035   0.0000       6.148103       167.2984 
 2036   0.0000       6.154317       167.4675 
 2037   0.0000       6.158281       167.5754 
 2038   0.0000       6.161499       167.6629 
 2039   0.0000       6.164613       167.7476 
 2040   0.0000       6.168232       167.8461 
 2041   0.0000       6.173755       167.9964 
 2042   0.0000       6.198886       168.6803 
 2043   0.0000       6.201939       168.7633 
 2044   0.0000       6.203067       168.7940 
 2045   0.0000       6.214422       169.1030 
 2046   0.0000       6.216273       169.1534 
 2047   0.0000       6.220028       169.2556 
 2048   0.0000       6.223551       169.3514 
 2049   0.0000       6.224834       169.3863 
 2050   0.0000       6.227523       169.4595 
 2051   0.0000       6.232281       169.5890 
 2052   0.0000       6.254190       170.1852 
 2053   0.0000       6.265512       170.4933 
 2054   0.0000       6.269864       170.6117 
 2055   0.0000       6.275699       170.7705 
 2056   0.0000       6.288354       171.1148 
 2057   0.0000       6.303394       171.5241 
 2058   0.0000       6.306181       171.5999 
 2059   0.0000       6.309367       171.6866 
 2060   0.0000       6.315077       171.8420 
 2061   0.0000       6.328646       172.2112 
 2062   0.0000       6.332128       172.3060 
 2063   0.0000       6.346047       172.6847 
 2064   0.0000       6.356325       172.9644 
 2065   0.0000       6.364519       173.1874 
 2066   0.0000       6.373564       173.4335 
 2067   0.0000       6.381522       173.6501 
 2068   0.0000       6.392442       173.9472 
 2069   0.0000       6.401203       174.1856 
 2070   0.0000       6.405579       174.3047 
 2071   0.0000       6.414939       174.5594 
 2072   0.0000       6.422087       174.7539 
 2073   0.0000       6.427395       174.8983 
 2074   0.0000       6.430283       174.9769 
 2075   0.0000       6.437627       175.1767 
 2076   0.0000       6.441580       175.2843 
 2077   0.0000       6.444197       175.3555 
 2078   0.0000       6.456229       175.6829 
 2079   0.0000       6.457021       175.7045 
 2080   0.0000       6.461418       175.8241 
 2081   0.0000       6.464593       175.9105 
 2082   0.0000       6.473216       176.1452 
 2083   0.0000       6.476629       176.2380 
 2084   0.0000       6.479670       176.3208 
 2085   0.0000       6.486052       176.4944 
 2086   0.0000       6.495591       176.7540 
 2087   0.0000       6.498227       176.8258 
 2088   0.0000       6.513312       177.2362 
 2089   0.0000       6.522917       177.4976 
 2090   0.0000       6.529605       177.6796 
 2091   0.0000       6.536170       177.8582 
 2092   0.0000       6.538998       177.9352 
 2093   0.0000       6.543430       178.0558 
 2094   0.0000       6.546566       178.1411 
 2095   0.0000       6.552565       178.3044 
 2096   0.0000       6.555024       178.3713 
 2097   0.0000       6.560535       178.5212 
 2098   0.0000       6.561569       178.5494 
 2099   0.0000       6.566801       178.6917 
 2100   0.0000       6.570697       178.7978 
 2101   0.0000       6.572007       178.8334 
 2102   0.0000       6.573117       178.8636 
 2103   0.0000       6.574276       178.8951 
 2104   0.0000       6.576626       178.9591 
 2105   0.0000       6.579802       179.0455 
 2106   0.0000       6.583724       179.1522 
 2107   0.0000       6.591887       179.3744 
 2108   0.0000       6.592207       179.3831 
 2109   0.0000       6.596137       179.4900 
 2110   0.0000       6.599156       179.5722 
 2111   0.0000       6.599546       179.5828 
 2112   0.0000       6.604349       179.7135 
 2113   0.0000       6.606337       179.7676 
 2114   0.0000       6.607614       179.8023 
 2115   0.0000       6.611046       179.8957 
 2116   0.0000       6.615121       180.0066 
 2117   0.0000       6.617527       180.0721 
 2118   0.0000       6.619166       180.1167 
 2119   0.0000       6.620718       180.1589 
 2120   0.0000       6.622749       180.2142 
 2121   0.0000       6.625675       180.2938 
 2122   0.0000       6.627035       180.3308 
 2123   0.0000       6.628897       180.3815 
 2124   0.0000       6.631178       180.4435 
 2125   0.0000       6.631972       180.4651 
 2126   0.0000       6.634232       180.5266 
 2127   0.0000       6.638006       180.6293 
 2128   0.0000       6.640304       180.6919 
 2129   0.0000       6.643580       180.7810 
 2130   0.0000       6.647914       180.8989 
 2131   0.0000       6.650483       180.9689 
 2132   0.0000       6.651137       180.9866 
 2133   0.0000       6.653446       181.0495 
 2134   0.0000       6.656236       181.1254 
 2135   0.0000       6.658596       181.1896 
 2136   0.0000       6.660352       181.2374 
 2137   0.0000       6.661327       181.2639 
 2138   0.0000       6.663479       181.3225 
 2139   0.0000       6.665936       181.3894 
 2140   0.0000       6.668898       181.4699 
 2141   0.0000       6.670749       181.5203 
 2142   0.0000       6.673067       181.5834 
 2143   0.0000       6.674083       181.6110 
 2144   0.0000       6.676898       181.6876 
 2145   0.0000       6.679127       181.7483 
 2146   0.0000       6.683807       181.8756 
 2147   0.0000       6.686698       181.9543 
 2148   0.0000       6.688193       181.9950 
 2149   0.0000       6.688934       182.0152 
 2150   0.0000       6.691686       182.0900 
 2151   0.0000       6.693041       182.1269 
 2152   0.0000       6.694819       182.1753 
 2153   0.0000       6.698775       182.2829 
 2154   0.0000       6.699591       182.3051 
 2155   0.0000       6.702726       182.3904 
 2156   0.0000       6.705270       182.4597 
 2157   0.0000       6.707089       182.5092 
 2158   0.0000       6.708973       182.5604 
 2159   0.0000       6.712560       182.6580 
 2160   0.0000       6.714420       182.7087 
 2161   0.0000       6.718133       182.8097 
 2162   0.0000       6.719927       182.8585 
 2163   0.0000       6.721595       182.9039 
 2164   0.0000       6.723828       182.9647 
 2165   0.0000       6.727132       183.0546 
 2166   0.0000       6.729856       183.1287 
 2167   0.0000       6.733959       183.2403 
 2168   0.0000       6.738728       183.3701 
 2169   0.0000       6.745101       183.5435 
 2170   0.0000       6.747348       183.6047 
 2171   0.0000       6.747931       183.6205 
 2172   0.0000       6.748444       183.6345 
 2173   0.0000       6.752583       183.7471 
 2174   0.0000       6.753375       183.7687 
 2175   0.0000       6.756845       183.8631 
 2176   0.0000       6.757574       183.8829 
 2177   0.0000       6.758403       183.9055 
 2178   0.0000       6.760453       183.9613 
 2179   0.0000       6.765584       184.1009 
 2180   0.0000       6.769308       184.2022 
 2181   0.0000       6.771033       184.2492 
 2182   0.0000       6.772002       184.2755 
 2183   0.0000       6.775047       184.3584 
 2184   0.0000       6.778372       184.4489 
 2185   0.0000       6.779654       184.4838 
 2186   0.0000       6.783987       184.6017 
 2187   0.0000       6.784738       184.6221 
 2188   0.0000       6.787654       184.7015 
 2189   0.0000       6.788261       184.7180 
 2190   0.0000       6.793499       184.8605 
 2191   0.0000       6.794083       184.8764 
 2192   0.0000       6.795925       184.9265 
 2193   0.0000       6.799149       185.0142 
 2194   0.0000       6.801004       185.0647 
 2195   0.0000       6.807570       185.2434 
 2196   0.0000       6.808947       185.2809 
 2197   0.0000       6.811776       185.3579 
 2198   0.0000       6.814500       185.4320 
 2199   0.0000       6.815472       185.4584 
 2200   0.0000       6.818555       185.5423 
 2201   0.0000       6.823995       185.6904 
 2202   0.0000       6.826306       185.7532 
 2203   0.0000       6.828085       185.8016 
 2204   0.0000       6.831713       185.9004 
 2205   0.0000       6.833590       185.9514 
 2206   0.0000       6.837982       186.0709 
 2207   0.0000       6.842489       186.1936 
 2208   0.0000       6.843464       186.2201 
 2209   0.0000       6.846028       186.2899 
 2210   0.0000       6.848383       186.3540 
 2211   0.0000       6.849150       186.3748 
 2212   0.0000       6.851758       186.4458 
 2213   0.0000       6.855837       186.5568 
 2214   0.0000       6.860920       186.6951 
 2215   0.0000       6.863193       186.7570 
 2216   0.0000       6.868240       186.8943 
 2217   0.0000       6.869244       186.9216 
 2218   0.0000       6.873427       187.0355 
 2219   0.0000       6.876370       187.1155 
 2220   0.0000       6.876746       187.1258 
 2221   0.0000       6.880262       187.2214 
 2222   0.0000       6.884694       187.3421 
 2223   0.0000       6.885790       187.3719 
 2224   0.0000       6.888939       187.4576 
 2225   0.0000       6.892099       187.5435 
 2226   0.0000       6.896921       187.6748 
 2227   0.0000       6.901921       187.8108 
 2228   0.0000       6.906832       187.9445 
 2229   0.0000       6.908712       187.9956 
 2230   0.0000       6.910794       188.0523 
 2231   0.0000       6.919444       188.2877 
 2232   0.0000       6.923126       188.3878 
 2233   0.0000       6.925132       188.4424 
 2234   0.0000       6.928224       188.5266 
 2235   0.0000       6.929830       188.5703 
 2236   0.0000       6.935896       188.7353 
 2237   0.0000       6.938332       188.8016 
 2238   0.0000       6.941296       188.8823 
 2239   0.0000       6.942384       188.9119 
 2240   0.0000       6.948912       189.0895 
 2241   0.0000       6.956207       189.2880 
 2242   0.0000       6.959979       189.3907 
 2243   0.0000       6.965045       189.5285 
 2244   0.0000       6.972220       189.7237 
 2245   0.0000       6.979554       189.9233 
 2246   0.0000       6.984177       190.0491 
 2247   0.0000       6.989139       190.1841 
 2248   0.0000       6.990720       190.2272 
 2249   0.0000       6.997109       190.4010 
 2250   0.0000       7.002822       190.5565 
 2251   0.0000       7.009762       190.7453 
 2252   0.0000       7.012725       190.8260 
 2253   0.0000       7.017758       190.9629 
 2254   0.0000       7.021549       191.0661 
 2255   0.0000       7.024586       191.1487 
 2256   0.0000       7.031173       191.3279 
 2257   0.0000       7.034895       191.4292 
 2258   0.0000       7.040562       191.5834 
 2259   0.0000       7.051975       191.8940 
 2260   0.0000       7.056799       192.0253 
 2261   0.0000       7.065258       192.2554 
 2262   0.0000       7.069918       192.3822 
 2263   0.0000       7.073261       192.4732 
 2264   0.0000       7.076147       192.5517 
 2265   0.0000       7.088638       192.8917 
 2266   0.0000       7.092891       193.0074 
 2267   0.0000       7.101809       193.2500 
 2268   0.0000       7.114691       193.6006 
 2269   0.0000       7.119298       193.7260 
 2270   0.0000       7.121631       193.7894 
 2271   0.0000       7.130707       194.0364 
 2272   0.0000       7.135046       194.1545 
 2273   0.0000       7.139518       194.2762 
 2274   0.0000       7.149362       194.5440 
 2275   0.0000       7.156037       194.7257 
 2276   0.0000       7.163919       194.9401 
 2277   0.0000       7.178811       195.3454 
 2278   0.0000       7.191111       195.6801 
 2279   0.0000       7.194878       195.7826 
 2280   0.0000       7.196487       195.8264 
 2281   0.0000       7.201873       195.9729 
 2282   0.0000       7.207438       196.1244 
 2283   0.0000       7.212386       196.2590 
 2284   0.0000       7.238413       196.9672 
 2285   0.0000       7.245555       197.1616 
 2286   0.0000       7.254276       197.3989 
 2287   0.0000       7.257569       197.4885 
 2288   0.0000       7.262184       197.6141 
 2289   0.0000       7.265477       197.7037 
 2290   0.0000       7.267671       197.7634 
 2291   0.0000       7.273446       197.9205 
 2292   0.0000       7.277702       198.0363 
 2293   0.0000       7.283262       198.1876 
 2294   0.0000       7.285221       198.2409 
 2295   0.0000       7.290778       198.3922 
 2296   0.0000       7.296881       198.5582 
 2297   0.0000       7.300483       198.6562 
 2298   0.0000       7.301087       198.6727 
 2299   0.0000       7.310435       198.9271 
 2300   0.0000       7.317705       199.1249 
 2301   0.0000       7.321874       199.2383 
 2302   0.0000       7.326701       199.3697 
 2303   0.0000       7.332555       199.5290 
 2304   0.0000       7.338026       199.6778 
 2305   0.0000       7.338627       199.6942 
 2306   0.0000       7.348250       199.9560 
 2307   0.0000       7.354393       200.1232 
 2308   0.0000       7.359736       200.2686 
 2309   0.0000       7.366651       200.4568 
 2310   0.0000       7.370857       200.5712 
 2311   0.0000       7.377095       200.7410 
 2312   0.0000       7.383703       200.9208 
 2313   0.0000       7.386812       201.0054 
 2314   0.0000       7.391870       201.1430 
 2315   0.0000       7.406474       201.5404 
 2316   0.0000       7.412833       201.7134 
 2317   0.0000       7.416856       201.8229 
 2318   0.0000       7.420939       201.9340 
 2319   0.0000       7.428892       202.1504 
 2320   0.0000       7.433105       202.2651 
 2321   0.0000       7.447132       202.6468 
 2322   0.0000       7.450226       202.7309 
 2323   0.0000       7.452213       202.7850 
 2324   0.0000       7.456192       202.8933 
 2325   0.0000       7.458816       202.9647 
 2326   0.0000       7.469450       203.2541 
 2327   0.0000       7.475302       203.4133 
 2328   0.0000       7.480480       203.5542 
 2329   0.0000       7.489542       203.8008 
 2330   0.0000       7.500364       204.0953 
 2331   0.0000       7.509846       204.3533 
 2332   0.0000       7.513903       204.4637 
 2333   0.0000       7.523250       204.7180 
 2334   0.0000       7.538514       205.1334 
 2335   0.0000       7.560986       205.7449 
 2336   0.0000       7.563255       205.8066 
 2337   0.0000       7.578759       206.2285 
 2338   0.0000       7.587106       206.4556 
 2339   0.0000       7.592728       206.6086 
 2340   0.0000       7.604252       206.9222 
 2341   0.0000       7.617491       207.2825 
 2342   0.0000       7.619544       207.3383 
 2343   0.0000       7.624767       207.4805 
 2344   0.0000       7.628802       207.5902 
 2345   0.0000       7.633810       207.7265 
 2346   0.0000       7.704816       209.6587 
 2347   0.0000       7.713844       209.9044 
 2348   0.0000       7.724826       210.2032 
 2349   0.0000       7.776322       211.6045 
 2350   0.0000       7.817587       212.7274 
 2351   0.0000       7.906783       215.1545 
 2352   0.0000       7.913979       215.3503 
 2353   0.0000       8.064231       219.4389 
 2354   0.0000       8.102496       220.4801 
 2355   0.0000       8.112788       220.7602 
 2356   0.0000       8.121685       221.0023 
 2357   0.0000       8.124513       221.0792 
 2358   0.0000       8.162830       222.1219 
 2359   0.0000       8.163606       222.1430 
 2360   0.0000       8.169486       222.3030 
 2361   0.0000       8.172179       222.3763 
 2362   0.0000       8.177499       222.5211 
 2363   0.0000       8.178145       222.5386 
 2364   0.0000       8.190967       222.8875 
 2365   0.0000       8.207090       223.3263 
 2366   0.0000       8.218237       223.6296 
 2367   0.0000       8.222303       223.7402 
 2368   0.0000       8.237297       224.1482 
 2369   0.0000       8.268428       224.9954 
 2370   0.0000       8.283960       225.4180 
 2371   0.0000       8.287550       225.5157 
 2372   0.0000       8.290438       225.5943 
 2373   0.0000       8.316437       226.3017 
 2374   0.0000       8.361179       227.5193 
 2375   0.0000       8.375850       227.9185 
 2376   0.0000       8.395937       228.4651 
 2377   0.0000       8.399304       228.5567 
 2378   0.0000       8.408611       228.8100 
 2379   0.0000       8.454966       230.0713 
 2380   0.0000       8.496277       231.1955 
 2381   0.0000      12.358231       336.2846 
 2382   0.0000      12.859300       349.9193 
 2383   0.0000      12.942400       352.1806 
 2384   0.0000      13.192362       358.9824 
 2385   0.0000      13.294287       361.7559 
 2386   0.0000      13.358461       363.5022 
 2387   0.0000      13.556443       368.8896 
 2388   0.0000      13.659713       371.6997 
 2389   0.0000      13.721617       373.3842 
 2390   0.0000      13.730037       373.6133 
 2391   0.0000      13.746301       374.0559 
 2392   0.0000      13.767152       374.6233 
 2393   0.0000      13.844874       376.7382 
 2394   0.0000      13.908813       378.4780 
 2395   0.0000      13.932627       379.1261 
 2396   0.0000      14.088589       383.3700 
 2397   0.0000      14.146089       384.9346 
 2398   0.0000      14.357973       390.7003 
 2399   0.0000      14.383534       391.3959 
 2400   0.0000      14.408153       392.0658 
 2401   0.0000      14.444063       393.0429 
 2402   0.0000      14.587357       396.9422 
 2403   0.0000      14.630775       398.1236 
 2404   0.0000      14.897823       405.3904 
 2405   0.0000      14.935464       406.4146 
 2406   0.0000      15.004163       408.2840 
 2407   0.0000      15.220424       414.1688 
 2408   0.0000      15.409386       419.3107 
 2409   0.0000      15.774945       429.2581 
 2410   0.0000      16.113396       438.4678 
 2411   0.0000      16.273129       442.8143 
 2412   0.0000      17.206672       468.2173 
 2413   0.0000      17.452716       474.9125 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.196953
   1 H :    0.147280
   2 H :    0.193121
   3 C :   -0.106589
   4 H :    0.174382
   5 H :    0.174629
   6 C :   -0.231145
   7 H :    0.165577
   8 H :    0.196300
   9 C :   -0.349959
  10 H :    0.201081
  11 H :    0.180269
  12 O :   -0.586889
  13 H :    0.261275
  14 O :   -0.541306
  15 H :    0.241896
  16 O :   -0.478489
  17 H :    0.271156
  18 H :    0.211202
  19 O :   -0.659540
  20 H :    0.249618
  21 H :    0.331805
  22 O :   -0.682847
  23 H :    0.380820
  24 H :    0.296609
  25 O :   -0.626699
  26 H :    0.358014
  27 H :    0.279353
  28 O :   -0.565145
  29 H :    0.317064
  30 H :    0.251451
  31 O :   -0.671750
  32 H :    0.355551
  33 H :    0.293607
  34 O :   -0.599352
  35 H :    0.248378
  36 H :    0.332802
  37 O :   -0.645775
  38 H :    0.341031
  39 H :    0.271921
  40 O :   -0.542684
  41 H :    0.329120
  42 H :    0.264909
  43 O :   -0.601580
  44 H :    0.326112
  45 H :    0.283700
  46 O :   -0.605323
  47 H :    0.293649
  48 H :    0.309281
  49 O :   -0.528814
  50 H :    0.287175
  51 H :    0.319786
  52 O :   -0.595772
  53 H :    0.291256
  54 H :    0.347495
  55 O :   -0.583876
  56 H :    0.329521
  57 H :    0.248927
  58 O :   -0.561864
  59 H :    0.289332
  60 H :    0.274479
  61 O :   -0.482300
  62 H :    0.274905
  63 H :    0.267377
  64 O :   -0.537140
  65 H :    0.295624
  66 H :    0.278455
  67 O :   -0.527947
  68 H :    0.256169
  69 H :    0.290239
  70 O :   -0.647407
  71 H :    0.358585
  72 H :    0.320654
  73 O :   -0.480395
  74 H :    0.192817
  75 H :    0.269900
  76 O :   -0.636771
  77 H :    0.313096
  78 H :    0.392987
  79 O :   -0.695695
  80 H :    0.331178
  81 H :    0.285826
  82 O :   -0.581636
  83 H :    0.252619
  84 H :    0.293846
  85 O :   -0.577771
  86 H :    0.367960
  87 H :    0.227982
  88 O :   -0.590436
  89 H :    0.301429
  90 H :    0.247795
  91 O :   -0.562996
  92 H :    0.277800
  93 H :    0.242515
  94 O :   -0.612410
  95 H :    0.236651
  96 H :    0.397909
  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
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.638542
   1 H :    0.177193
   2 H :    0.148777
   3 C :   -0.401765
   4 H :    0.144286
   5 H :    0.188479
   6 C :   -0.432870
   7 H :    0.205057
   8 H :    0.189209
   9 C :   -0.675883
  10 H :    0.176400
  11 H :    0.144573
  12 O :    0.357729
  13 H :   -0.101123
  14 O :    0.305673
  15 H :   -0.013649
  16 O :    0.239368
  17 H :   -0.077925
  18 H :   -0.121874
  19 O :    0.143482
  20 H :   -0.130100
  21 H :   -0.083657
  22 O :    0.222892
  23 H :   -0.049290
  24 H :   -0.091717
  25 O :    0.393251
  26 H :   -0.127019
  27 H :   -0.153439
  28 O :    0.297352
  29 H :   -0.116562
  30 H :   -0.160691
  31 O :    0.111615
  32 H :   -0.047956
  33 H :   -0.126323
  34 O :    0.212347
  35 H :   -0.192611
  36 H :   -0.151433
  37 O :    0.192579
  38 H :   -0.121220
  39 H :   -0.173976
  40 O :    0.333827
  41 H :   -0.016275
  42 H :   -0.134135
  43 O :    0.201563
  44 H :   -0.015446
  45 H :   -0.152719
  46 O :    0.217272
  47 H :   -0.139673
  48 H :   -0.134818
  49 O :    0.281072
  50 H :   -0.040825
  51 H :   -0.041832
  52 O :    0.249001
  53 H :   -0.074390
  54 H :   -0.056953
  55 O :    0.264734
  56 H :   -0.048862
  57 H :   -0.208582
  58 O :    0.273608
  59 H :   -0.101090
  60 H :   -0.219434
  61 O :    0.343630
  62 H :   -0.085714
  63 H :   -0.112307
  64 O :    0.291876
  65 H :   -0.081955
  66 H :   -0.139182
  67 O :    0.226487
  68 H :   -0.093370
  69 H :   -0.109271
  70 O :    0.218105
  71 H :   -0.048545
  72 H :   -0.114210
  73 O :    0.277511
  74 H :   -0.233700
  75 H :   -0.113981
  76 O :    0.199240
  77 H :   -0.066058
  78 H :   -0.010613
  79 O :    0.142295
  80 H :   -0.113501
  81 H :   -0.268336
  82 O :    0.225372
  83 H :   -0.134350
  84 H :   -0.149694
  85 O :    0.162193
  86 H :   -0.025297
  87 H :   -0.101784
  88 O :    0.190756
  89 H :   -0.135474
  90 H :   -0.163188
  91 O :    0.245481
  92 H :   -0.229411
  93 H :   -0.134042
  94 O :    0.131333
  95 H :   -0.106928
  96 H :    0.019950
  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
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.583052  s :     2.583052
      pz      :     0.766024  p :     2.523000
      px      :     0.837070
      py      :     0.919906
      dz2     :     0.251100  d :     1.045250
      dxz     :     0.171814
      dyz     :     0.243683
      dx2y2   :     0.153064
      dxy     :     0.225590
      f0      :     0.102699  f :     0.487239
      f+1     :     0.064260
      f-1     :     0.081099
      f+2     :     0.069825
      f-2     :     0.066785
      f+3     :     0.059367
      f-3     :     0.043205
  1 H s       :     0.667379  s :     0.667379
      pz      :     0.048943  p :     0.131160
      px      :     0.044283
      py      :     0.037934
      dz2     :     0.005832  d :     0.024268
      dxz     :     0.006303
      dyz     :     0.005127
      dx2y2   :     0.003727
      dxy     :     0.003278
  2 H s       :     0.676691  s :     0.676691
      pz      :     0.033622  p :     0.147152
      px      :     0.064194
      py      :     0.049336
      dz2     :     0.002787  d :     0.027380
      dxz     :     0.006378
      dyz     :     0.001420
      dx2y2   :     0.008673
      dxy     :     0.008122
  3 C s       :     2.567872  s :     2.567872
      pz      :     0.858000  p :     2.612919
      px      :     0.857328
      py      :     0.897591
      dz2     :     0.111129  d :     0.864883
      dxz     :     0.173483
      dyz     :     0.143182
      dx2y2   :     0.207994
      dxy     :     0.229095
      f0      :     0.039430  f :     0.356090
      f+1     :     0.029488
      f-1     :     0.035659
      f+2     :     0.034277
      f-2     :     0.061369
      f+3     :     0.106817
      f-3     :     0.049050
  4 H s       :     0.655400  s :     0.655400
      pz      :     0.069473  p :     0.168170
      px      :     0.052407
      py      :     0.046290
      dz2     :     0.010362  d :     0.032143
      dxz     :     0.009005
      dyz     :     0.007158
      dx2y2   :     0.002991
      dxy     :     0.002628
  5 H s       :     0.643893  s :     0.643893
      pz      :     0.053589  p :     0.140735
      px      :     0.048562
      py      :     0.038584
      dz2     :     0.007634  d :     0.026893
      dxz     :     0.006543
      dyz     :     0.004450
      dx2y2   :     0.004280
      dxy     :     0.003986
  6 C s       :     2.567959  s :     2.567959
      pz      :     0.864235  p :     2.593206
      px      :     0.845127
      py      :     0.883844
      dz2     :     0.215022  d :     0.892962
      dxz     :     0.110866
      dyz     :     0.156997
      dx2y2   :     0.172652
      dxy     :     0.237426
      f0      :     0.055690  f :     0.378744
      f+1     :     0.021270
      f-1     :     0.063113
      f+2     :     0.041020
      f-2     :     0.057068
      f+3     :     0.089054
      f-3     :     0.051529
  7 H s       :     0.631936  s :     0.631936
      pz      :     0.037051  p :     0.137379
      px      :     0.056805
      py      :     0.043523
      dz2     :     0.002662  d :     0.025628
      dxz     :     0.005133
      dyz     :     0.002869
      dx2y2   :     0.007306
      dxy     :     0.007659
  8 H s       :     0.636396  s :     0.636396
      pz      :     0.067660  p :     0.146367
      px      :     0.040563
      py      :     0.038144
      dz2     :     0.010241  d :     0.028028
      dxz     :     0.007424
      dyz     :     0.008421
      dx2y2   :     0.000469
      dxy     :     0.001473
  9 C s       :     2.570210  s :     2.570210
      pz      :     0.880888  p :     2.509725
      px      :     0.776387
      py      :     0.852450
      dz2     :     0.284863  d :     1.092605
      dxz     :     0.122320
      dyz     :     0.179034
      dx2y2   :     0.236196
      dxy     :     0.270192
      f0      :     0.065870  f :     0.503343
      f+1     :     0.043346
      f-1     :     0.072835
      f+2     :     0.044784
      f-2     :     0.096855
      f+3     :     0.102082
      f-3     :     0.077571
 10 H s       :     0.655014  s :     0.655014
      pz      :     0.037790  p :     0.141960
      px      :     0.059754
      py      :     0.044416
      dz2     :     0.003277  d :     0.026626
      dxz     :     0.005834
      dyz     :     0.002424
      dx2y2   :     0.007042
      dxy     :     0.008048
 11 H s       :     0.680074  s :     0.680074
      pz      :     0.073052  p :     0.147211
      px      :     0.037123
      py      :     0.037036
      dz2     :     0.010905  d :     0.028141
      dxz     :     0.007796
      dyz     :     0.008366
      dx2y2   :     0.000349
      dxy     :     0.000726
 12 O s       :     3.076337  s :     3.076337
      pz      :     1.443062  p :     4.148968
      px      :     1.408073
      py      :     1.297833
      dz2     :     0.049628  d :     0.338331
      dxz     :     0.058229
      dyz     :     0.065290
      dx2y2   :     0.100739
      dxy     :     0.064445
      f0      :     0.005221  f :     0.078636
      f+1     :     0.012558
      f-1     :     0.008807
      f+2     :     0.008764
      f-2     :     0.011929
      f+3     :     0.021471
      f-3     :     0.009886
 13 H s       :     0.573707  s :     0.573707
      pz      :     0.147649  p :     0.427489
      px      :     0.089020
      py      :     0.190820
      dz2     :     0.020591  d :     0.099927
      dxz     :     0.009261
      dyz     :     0.027524
      dx2y2   :     0.020287
      dxy     :     0.022263
 14 O s       :     3.099431  s :     3.099431
      pz      :     1.391617  p :     4.173812
      px      :     1.264277
      py      :     1.517918
      dz2     :     0.098711  d :     0.342496
      dxz     :     0.077461
      dyz     :     0.078143
      dx2y2   :     0.053594
      dxy     :     0.034587
      f0      :     0.022978  f :     0.078588
      f+1     :     0.012951
      f-1     :     0.011793
      f+2     :     0.011523
      f-2     :     0.011170
      f+3     :     0.006034
      f-3     :     0.002140
 15 H s       :     0.554538  s :     0.554538
      pz      :     0.083204  p :     0.364644
      px      :     0.188868
      py      :     0.092572
      dz2     :     0.008510  d :     0.094467
      dxz     :     0.028151
      dyz     :     0.001393
      dx2y2   :     0.024881
      dxy     :     0.031531
 16 O s       :     3.206219  s :     3.206219
      pz      :     1.330886  p :     4.441364
      px      :     1.600385
      py      :     1.510093
      dz2     :     0.008470  d :     0.093750
      dxz     :     0.015784
      dyz     :     0.043155
      dx2y2   :     0.013320
      dxy     :     0.013020
      f0      :     0.001723  f :     0.019300
      f+1     :     0.000496
      f-1     :     0.006282
      f+2     :     0.005403
      f-2     :     0.003299
      f+3     :     0.001478
      f-3     :     0.000619
 17 H s       :     0.612332  s :     0.612332
      pz      :     0.116365  p :     0.369367
      px      :     0.106856
      py      :     0.146146
      dz2     :     0.024016  d :     0.096226
      dxz     :     0.017849
      dyz     :     0.025853
      dx2y2   :     0.013542
      dxy     :     0.014966
 18 H s       :     0.622970  s :     0.622970
      pz      :     0.120649  p :     0.396384
      px      :     0.120881
      py      :     0.154854
      dz2     :     0.024823  d :     0.102520
      dxz     :     0.018145
      dyz     :     0.024934
      dx2y2   :     0.016767
      dxy     :     0.017851
 19 O s       :     3.240786  s :     3.240786
      pz      :     1.564577  p :     4.511745
      px      :     1.526202
      py      :     1.420966
      dz2     :     0.013111  d :     0.086116
      dxz     :     0.026733
      dyz     :     0.005902
      dx2y2   :     0.027135
      dxy     :     0.013236
      f0      :     0.001050  f :     0.017871
      f+1     :     0.004080
      f-1     :     0.002280
      f+2     :     0.004214
      f-2     :     0.001509
      f+3     :     0.002406
      f-3     :     0.002331
 20 H s       :     0.622513  s :     0.622513
      pz      :     0.168240  p :     0.411351
      px      :     0.156559
      py      :     0.086552
      dz2     :     0.029278  d :     0.096236
      dxz     :     0.024858
      dyz     :     0.015311
      dx2y2   :     0.014613
      dxy     :     0.012176
 21 H s       :     0.585310  s :     0.585310
      pz      :     0.093243  p :     0.416894
      px      :     0.101667
      py      :     0.221984
      dz2     :     0.007560  d :     0.081453
      dxz     :     0.003576
      dyz     :     0.022918
      dx2y2   :     0.024855
      dxy     :     0.022544
 22 O s       :     3.194033  s :     3.194033
      pz      :     1.473431  p :     4.401612
      px      :     1.464512
      py      :     1.463669
      dz2     :     0.050654  d :     0.155664
      dxz     :     0.012908
      dyz     :     0.029232
      dx2y2   :     0.034543
      dxy     :     0.028327
      f0      :     0.004995  f :     0.025800
      f+1     :     0.002566
      f-1     :     0.006068
      f+2     :     0.003923
      f-2     :     0.000781
      f+3     :     0.002946
      f-3     :     0.004520
 23 H s       :     0.571080  s :     0.571080
      pz      :     0.078442  p :     0.397551
      px      :     0.217542
      py      :     0.101567
      dz2     :     0.009831  d :     0.080659
      dxz     :     0.019342
      dyz     :     0.004332
      dx2y2   :     0.024600
      dxy     :     0.022556
 24 H s       :     0.607656  s :     0.607656
      pz      :     0.162099  p :     0.390035
      px      :     0.086419
      py      :     0.141517
      dz2     :     0.028012  d :     0.094027
      dxz     :     0.015522
      dyz     :     0.024777
      dx2y2   :     0.012705
      dxy     :     0.013011
 25 O s       :     3.119847  s :     3.119847
      pz      :     1.490749  p :     4.291882
      px      :     1.320394
      py      :     1.480739
      dz2     :     0.027635  d :     0.164567
      dxz     :     0.023594
      dyz     :     0.053624
      dx2y2   :     0.028371
      dxy     :     0.031342
      f0      :     0.003188  f :     0.030453
      f+1     :     0.000773
      f-1     :     0.008648
      f+2     :     0.006267
      f-2     :     0.003893
      f+3     :     0.003488
      f-3     :     0.004197
 26 H s       :     0.572790  s :     0.572790
      pz      :     0.125448  p :     0.463397
      px      :     0.228490
      py      :     0.109459
      dz2     :     0.014706  d :     0.090831
      dxz     :     0.025631
      dyz     :     0.006483
      dx2y2   :     0.018616
      dxy     :     0.025395
 27 H s       :     0.601062  s :     0.601062
      pz      :     0.121814  p :     0.445003
      px      :     0.142565
      py      :     0.180624
      dz2     :     0.012064  d :     0.107374
      dxz     :     0.018938
      dyz     :     0.018709
      dx2y2   :     0.033730
      dxy     :     0.023934
 28 O s       :     3.175678  s :     3.175678
      pz      :     1.422962  p :     4.380862
      px      :     1.542440
      py      :     1.415460
      dz2     :     0.013017  d :     0.125214
      dxz     :     0.029206
      dyz     :     0.042295
      dx2y2   :     0.008791
      dxy     :     0.031906
      f0      :     0.001982  f :     0.020894
      f+1     :     0.003618
      f-1     :     0.002260
      f+2     :     0.001698
      f-2     :     0.006266
      f+3     :     0.003389
      f-3     :     0.001682
 29 H s       :     0.597228  s :     0.597228
      pz      :     0.102722  p :     0.425296
      px      :     0.154699
      py      :     0.167875
      dz2     :     0.014618  d :     0.094038
      dxz     :     0.012929
      dyz     :     0.016389
      dx2y2   :     0.025810
      dxy     :     0.024291
 30 H s       :     0.618671  s :     0.618671
      pz      :     0.166310  p :     0.438289
      px      :     0.158770
      py      :     0.113210
      dz2     :     0.031253  d :     0.103731
      dxz     :     0.025596
      dyz     :     0.019219
      dx2y2   :     0.013791
      dxy     :     0.013872
 31 O s       :     3.255635  s :     3.255635
      pz      :     1.639343  p :     4.552498
      px      :     1.478417
      py      :     1.434738
      dz2     :     0.007942  d :     0.063052
      dxz     :     0.003042
      dyz     :     0.016639
      dx2y2   :     0.026044
      dxy     :     0.009385
      f0      :     0.001384  f :     0.017199
      f+1     :     0.001802
      f-1     :     0.001096
      f+2     :     0.003722
      f-2     :     0.000695
      f+3     :     0.003718
      f-3     :     0.004784
 32 H s       :     0.585973  s :     0.585973
      pz      :     0.124164  p :     0.383382
      px      :     0.076713
      py      :     0.182505
      dz2     :     0.014826  d :     0.078600
      dxz     :     0.005746
      dyz     :     0.022887
      dx2y2   :     0.016716
      dxy     :     0.018425
 33 H s       :     0.634246  s :     0.634246
      pz      :     0.112229  p :     0.390593
      px      :     0.182027
      py      :     0.096337
      dz2     :     0.009495  d :     0.101484
      dxz     :     0.030884
      dyz     :     0.003927
      dx2y2   :     0.030882
      dxy     :     0.026296
 34 O s       :     3.189905  s :     3.189905
      pz      :     1.430911  p :     4.503694
      px      :     1.639982
      py      :     1.432800
      dz2     :     0.025982  d :     0.076816
      dxz     :     0.005945
      dyz     :     0.016213
      dx2y2   :     0.019313
      dxy     :     0.009364
      f0      :     0.004674  f :     0.017238
      f+1     :     0.003184
      f-1     :     0.003031
      f+2     :     0.000753
      f-2     :     0.001096
      f+3     :     0.002833
      f-3     :     0.001666
 35 H s       :     0.642647  s :     0.642647
      pz      :     0.182410  p :     0.433562
      px      :     0.142400
      py      :     0.108753
      dz2     :     0.037265  d :     0.116401
      dxz     :     0.038670
      dyz     :     0.033036
      dx2y2   :     0.004262
      dxy     :     0.003168
 36 H s       :     0.582464  s :     0.582464
      pz      :     0.086170  p :     0.475685
      px      :     0.124143
      py      :     0.265372
      dz2     :     0.010970  d :     0.093284
      dxz     :     0.003261
      dyz     :     0.022984
      dx2y2   :     0.026546
      dxy     :     0.029523
 37 O s       :     3.188770  s :     3.188770
      pz      :     1.272510  p :     4.534141
      px      :     1.590779
      py      :     1.670853
      dz2     :     0.022632  d :     0.070621
      dxz     :     0.037344
      dyz     :     0.005802
      dx2y2   :     0.002562
      dxy     :     0.002280
      f0      :     0.000208  f :     0.013889
      f+1     :     0.007307
      f-1     :     0.002134
      f+2     :     0.002465
      f-2     :     0.001372
      f+3     :     0.000216
      f-3     :     0.000188
 38 H s       :     0.607408  s :     0.607408
      pz      :     0.163364  p :     0.418626
      px      :     0.143647
      py      :     0.111615
      dz2     :     0.025473  d :     0.095186
      dxz     :     0.027293
      dyz     :     0.024334
      dx2y2   :     0.008594
      dxy     :     0.009491
 39 H s       :     0.625454  s :     0.625454
      pz      :     0.175022  p :     0.449296
      px      :     0.148217
      py      :     0.126057
      dz2     :     0.026688  d :     0.099226
      dxz     :     0.028529
      dyz     :     0.027256
      dx2y2   :     0.008171
      dxy     :     0.008582
 40 O s       :     3.174287  s :     3.174287
      pz      :     1.570205  p :     4.362183
      px      :     1.308503
      py      :     1.483476
      dz2     :     0.007958  d :     0.107452
      dxz     :     0.022415
      dyz     :     0.021144
      dx2y2   :     0.026358
      dxy     :     0.029577
      f0      :     0.002403  f :     0.022250
      f+1     :     0.002127
      f-1     :     0.001146
      f+2     :     0.003164
      f-2     :     0.003601
      f+3     :     0.003732
      f-3     :     0.006078
 41 H s       :     0.590038  s :     0.590038
      pz      :     0.110663  p :     0.336131
      px      :     0.091158
      py      :     0.134309
      dz2     :     0.016313  d :     0.090105
      dxz     :     0.013354
      dyz     :     0.018865
      dx2y2   :     0.022178
      dxy     :     0.019395
 42 H s       :     0.627040  s :     0.627040
      pz      :     0.115842  p :     0.397859
      px      :     0.150212
      py      :     0.131805
      dz2     :     0.008962  d :     0.109235
      dxz     :     0.030758
      dyz     :     0.008006
      dx2y2   :     0.028564
      dxy     :     0.032945
 43 O s       :     3.213904  s :     3.213904
      pz      :     1.575973  p :     4.463270
      px      :     1.397290
      py      :     1.490008
      dz2     :     0.019700  d :     0.101470
      dxz     :     0.029027
      dyz     :     0.007062
      dx2y2   :     0.014479
      dxy     :     0.031202
      f0      :     0.001716  f :     0.019793
      f+1     :     0.004334
      f-1     :     0.001697
      f+2     :     0.002942
      f-2     :     0.003254
      f+3     :     0.004846
      f-3     :     0.001003
 44 H s       :     0.603638  s :     0.603638
      pz      :     0.094831  p :     0.326271
      px      :     0.104232
      py      :     0.127207
      dz2     :     0.008849  d :     0.085538
      dxz     :     0.014739
      dyz     :     0.014875
      dx2y2   :     0.026129
      dxy     :     0.020946
 45 H s       :     0.607217  s :     0.607217
      pz      :     0.193612  p :     0.447308
      px      :     0.156064
      py      :     0.097631
      dz2     :     0.027619  d :     0.098194
      dxz     :     0.025786
      dyz     :     0.016189
      dx2y2   :     0.013411
      dxy     :     0.015189
 46 O s       :     3.182917  s :     3.182917
      pz      :     1.519003  p :     4.511088
      px      :     1.538140
      py      :     1.453946
      dz2     :     0.001585  d :     0.073040
      dxz     :     0.021497
      dyz     :     0.019772
      dx2y2   :     0.020017
      dxy     :     0.010169
      f0      :     0.002334  f :     0.015682
      f+1     :     0.001371
      f-1     :     0.001199
      f+2     :     0.003589
      f-2     :     0.002571
      f+3     :     0.002062
      f-3     :     0.002555
 47 H s       :     0.634073  s :     0.634073
      pz      :     0.132453  p :     0.399214
      px      :     0.165663
      py      :     0.101097
      dz2     :     0.024089  d :     0.106386
      dxz     :     0.026133
      dyz     :     0.012307
      dx2y2   :     0.023304
      dxy     :     0.020553
 48 H s       :     0.611017  s :     0.611017
      pz      :     0.127668  p :     0.429034
      px      :     0.099118
      py      :     0.202248
      dz2     :     0.019080  d :     0.094767
      dxz     :     0.009513
      dyz     :     0.023827
      dx2y2   :     0.020416
      dxy     :     0.021931
 49 O s       :     3.212746  s :     3.212746
      pz      :     1.480566  p :     4.376500
      px      :     1.442621
      py      :     1.453314
      dz2     :     0.021413  d :     0.106652
      dxz     :     0.015104
      dyz     :     0.020080
      dx2y2   :     0.019621
      dxy     :     0.030433
      f0      :     0.001711  f :     0.023030
      f+1     :     0.003691
      f-1     :     0.004577
      f+2     :     0.002216
      f-2     :     0.003050
      f+3     :     0.002026
      f-3     :     0.005759
 50 H s       :     0.602566  s :     0.602566
      pz      :     0.151635  p :     0.345955
      px      :     0.091933
      py      :     0.102388
      dz2     :     0.030922  d :     0.092303
      dxz     :     0.021750
      dyz     :     0.022424
      dx2y2   :     0.007524
      dxy     :     0.009682
 51 H s       :     0.597175  s :     0.597175
      pz      :     0.087947  p :     0.351280
      px      :     0.150206
      py      :     0.113127
      dz2     :     0.008920  d :     0.093376
      dxz     :     0.017664
      dyz     :     0.011288
      dx2y2   :     0.031029
      dxy     :     0.024476
 52 O s       :     3.213002  s :     3.213002
      pz      :     1.337217  p :     4.437793
      px      :     1.621581
      py      :     1.478994
      dz2     :     0.010090  d :     0.080061
      dxz     :     0.008939
      dyz     :     0.036033
      dx2y2   :     0.007826
      dxy     :     0.017173
      f0      :     0.001631  f :     0.020144
      f+1     :     0.000780
      f-1     :     0.006484
      f+2     :     0.004246
      f-2     :     0.003993
      f+3     :     0.002247
      f-3     :     0.000761
 53 H s       :     0.617404  s :     0.617404
      pz      :     0.117536  p :     0.361778
      px      :     0.104536
      py      :     0.139705
      dz2     :     0.023834  d :     0.095208
      dxz     :     0.018531
      dyz     :     0.026042
      dx2y2   :     0.012704
      dxy     :     0.014097
 54 H s       :     0.602990  s :     0.602990
      pz      :     0.112491  p :     0.359525
      px      :     0.119850
      py      :     0.127185
      dz2     :     0.022880  d :     0.094437
      dxz     :     0.018493
      dyz     :     0.023107
      dx2y2   :     0.014946
      dxy     :     0.015012
 55 O s       :     3.182216  s :     3.182216
      pz      :     1.468012  p :     4.450479
      px      :     1.487218
      py      :     1.495249
      dz2     :     0.002647  d :     0.085450
      dxz     :     0.020527
      dyz     :     0.028677
      dx2y2   :     0.024241
      dxy     :     0.009357
      f0      :     0.002556  f :     0.017121
      f+1     :     0.000620
      f-1     :     0.001390
      f+2     :     0.005202
      f-2     :     0.002719
      f+3     :     0.001886
      f-3     :     0.002746
 56 H s       :     0.610836  s :     0.610836
      pz      :     0.119297  p :     0.347425
      px      :     0.085765
      py      :     0.142363
      dz2     :     0.022173  d :     0.090601
      dxz     :     0.011986
      dyz     :     0.023754
      dx2y2   :     0.017330
      dxy     :     0.015358
 57 H s       :     0.623507  s :     0.623507
      pz      :     0.141738  p :     0.478626
      px      :     0.220592
      py      :     0.116296
      dz2     :     0.022220  d :     0.106449
      dxz     :     0.024814
      dyz     :     0.012050
      dx2y2   :     0.022738
      dxy     :     0.024628
 58 O s       :     3.171644  s :     3.171644
      pz      :     1.518590  p :     4.445918
      px      :     1.569154
      py      :     1.358174
      dz2     :     0.008802  d :     0.090717
      dxz     :     0.012792
      dyz     :     0.030467
      dx2y2   :     0.012500
      dxy     :     0.026156
      f0      :     0.000675  f :     0.018113
      f+1     :     0.001953
      f-1     :     0.003345
      f+2     :     0.000896
      f-2     :     0.004739
      f+3     :     0.004569
      f-3     :     0.001936
 59 H s       :     0.622524  s :     0.622524
      pz      :     0.101448  p :     0.376974
      px      :     0.135683
      py      :     0.139843
      dz2     :     0.010227  d :     0.101592
      dxz     :     0.010235
      dyz     :     0.023375
      dx2y2   :     0.029564
      dxy     :     0.028191
 60 H s       :     0.609840  s :     0.609840
      pz      :     0.187343  p :     0.500172
      px      :     0.158091
      py      :     0.154738
      dz2     :     0.030222  d :     0.109422
      dxz     :     0.021453
      dyz     :     0.019415
      dx2y2   :     0.019728
      dxy     :     0.018604
 61 O s       :     3.161687  s :     3.161687
      pz      :     1.326377  p :     4.382292
      px      :     1.560714
      py      :     1.495201
      dz2     :     0.018136  d :     0.092813
      dxz     :     0.015485
      dyz     :     0.026733
      dx2y2   :     0.017383
      dxy     :     0.015076
      f0      :     0.002812  f :     0.019578
      f+1     :     0.003755
      f-1     :     0.003380
      f+2     :     0.004099
      f-2     :     0.002123
      f+3     :     0.000358
      f-3     :     0.003051
 62 H s       :     0.612798  s :     0.612798
      pz      :     0.142960  p :     0.371658
      px      :     0.122150
      py      :     0.106547
      dz2     :     0.029182  d :     0.101258
      dxz     :     0.028836
      dyz     :     0.028666
      dx2y2   :     0.007712
      dxy     :     0.006861
 63 H s       :     0.622946  s :     0.622946
      pz      :     0.105159  p :     0.384239
      px      :     0.112666
      py      :     0.166414
      dz2     :     0.023349  d :     0.105122
      dxz     :     0.013608
      dyz     :     0.024295
      dx2y2   :     0.020312
      dxy     :     0.023558
 64 O s       :     3.180832  s :     3.180832
      pz      :     1.411580  p :     4.433566
      px      :     1.464491
      py      :     1.557496
      dz2     :     0.030067  d :     0.076300
      dxz     :     0.013277
      dyz     :     0.007448
      dx2y2   :     0.002356
      dxy     :     0.023152
      f0      :     0.005516  f :     0.017425
      f+1     :     0.004007
      f-1     :     0.002207
      f+2     :     0.000280
      f-2     :     0.000866
      f+3     :     0.001904
      f-3     :     0.002644
 65 H s       :     0.617616  s :     0.617616
      pz      :     0.174590  p :     0.366548
      px      :     0.093018
      py      :     0.098940
      dz2     :     0.035893  d :     0.097792
      dxz     :     0.027250
      dyz     :     0.028899
      dx2y2   :     0.002727
      dxy     :     0.003023
 66 H s       :     0.632385  s :     0.632385
      pz      :     0.093775  p :     0.399109
      px      :     0.155477
      py      :     0.149857
      dz2     :     0.009460  d :     0.107687
      dxz     :     0.019317
      dyz     :     0.012975
      dx2y2   :     0.039338
      dxy     :     0.026598
 67 O s       :     3.204096  s :     3.204096
      pz      :     1.314642  p :     4.487423
      px      :     1.562970
      py      :     1.609811
      dz2     :     0.023688  d :     0.064771
      dxz     :     0.017072
      dyz     :     0.011879
      dx2y2   :     0.004630
      dxy     :     0.007502
      f0      :     0.004303  f :     0.017222
      f+1     :     0.003087
      f-1     :     0.003154
      f+2     :     0.000531
      f-2     :     0.004058
      f+3     :     0.000402
      f-3     :     0.001686
 68 H s       :     0.622433  s :     0.622433
      pz      :     0.148965  p :     0.372218
      px      :     0.107717
      py      :     0.115536
      dz2     :     0.028718  d :     0.098719
      dxz     :     0.031270
      dyz     :     0.032158
      dx2y2   :     0.003855
      dxy     :     0.002717
 69 H s       :     0.621192  s :     0.621192
      pz      :     0.095800  p :     0.385911
      px      :     0.154686
      py      :     0.135424
      dz2     :     0.020430  d :     0.102168
      dxz     :     0.018782
      dyz     :     0.014356
      dx2y2   :     0.026494
      dxy     :     0.022105
 70 O s       :     3.210791  s :     3.210791
      pz      :     1.399859  p :     4.449179
      px      :     1.434309
      py      :     1.615011
      dz2     :     0.038305  d :     0.101651
      dxz     :     0.023115
      dyz     :     0.005193
      dx2y2   :     0.015442
      dxy     :     0.019596
      f0      :     0.006431  f :     0.020274
      f+1     :     0.005689
      f-1     :     0.001576
      f+2     :     0.001350
      f-2     :     0.000272
      f+3     :     0.001372
      f-3     :     0.003583
 71 H s       :     0.605477  s :     0.605477
      pz      :     0.170987  p :     0.350786
      px      :     0.080661
      py      :     0.099137
      dz2     :     0.034649  d :     0.092282
      dxz     :     0.025105
      dyz     :     0.029469
      dx2y2   :     0.001595
      dxy     :     0.001464
 72 H s       :     0.620623  s :     0.620623
      pz      :     0.087401  p :     0.393808
      px      :     0.178704
      py      :     0.127704
      dz2     :     0.009615  d :     0.099779
      dxz     :     0.022758
      dyz     :     0.005730
      dx2y2   :     0.031634
      dxy     :     0.030042
 73 O s       :     3.171485  s :     3.171485
      pz      :     1.606708  p :     4.461327
      px      :     1.374251
      py      :     1.480367
      dz2     :     0.008128  d :     0.072322
      dxz     :     0.004565
      dyz     :     0.014772
      dx2y2   :     0.032731
      dxy     :     0.012125
      f0      :     0.001340  f :     0.017355
      f+1     :     0.001947
      f-1     :     0.000593
      f+2     :     0.003853
      f-2     :     0.001362
      f+3     :     0.005713
      f-3     :     0.002546
 74 H s       :     0.653004  s :     0.653004
      pz      :     0.139186  p :     0.461502
      px      :     0.200934
      py      :     0.121382
      dz2     :     0.009333  d :     0.119195
      dxz     :     0.044254
      dyz     :     0.000241
      dx2y2   :     0.025577
      dxy     :     0.039790
 75 H s       :     0.608717  s :     0.608717
      pz      :     0.143971  p :     0.408989
      px      :     0.083726
      py      :     0.181292
      dz2     :     0.018137  d :     0.096275
      dxz     :     0.007663
      dyz     :     0.026281
      dx2y2   :     0.024808
      dxy     :     0.019386
 76 O s       :     3.242480  s :     3.242480
      pz      :     1.527655  p :     4.438049
      px      :     1.598865
      py      :     1.311529
      dz2     :     0.004597  d :     0.098611
      dxz     :     0.032144
      dyz     :     0.029699
      dx2y2   :     0.017095
      dxy     :     0.015077
      f0      :     0.002459  f :     0.021620
      f+1     :     0.001556
      f-1     :     0.002641
      f+2     :     0.005150
      f-2     :     0.005939
      f+3     :     0.003162
      f-3     :     0.000713
 77 H s       :     0.613002  s :     0.613002
      pz      :     0.120312  p :     0.358773
      px      :     0.112076
      py      :     0.126384
      dz2     :     0.014449  d :     0.094284
      dxz     :     0.008304
      dyz     :     0.027005
      dx2y2   :     0.019237
      dxy     :     0.025289
 78 H s       :     0.590304  s :     0.590304
      pz      :     0.130001  p :     0.333372
      px      :     0.107635
      py      :     0.095736
      dz2     :     0.021037  d :     0.086937
      dxz     :     0.015614
      dyz     :     0.020048
      dx2y2   :     0.014302
      dxy     :     0.015936
 79 O s       :     3.199302  s :     3.199302
      pz      :     1.593476  p :     4.549527
      px      :     1.602902
      py      :     1.353149
      dz2     :     0.018695  d :     0.091801
      dxz     :     0.004928
      dyz     :     0.036614
      dx2y2   :     0.011934
      dxy     :     0.019630
      f0      :     0.000914  f :     0.017075
      f+1     :     0.001241
      f-1     :     0.004856
      f+2     :     0.003223
      f-2     :     0.002490
      f+3     :     0.002539
      f-3     :     0.001811
 80 H s       :     0.634860  s :     0.634860
      pz      :     0.106341  p :     0.379697
      px      :     0.142372
      py      :     0.130985
      dz2     :     0.008636  d :     0.098943
      dxz     :     0.011208
      dyz     :     0.022109
      dx2y2   :     0.031399
      dxy     :     0.025592
 81 H s       :     0.580384  s :     0.580384
      pz      :     0.281088  p :     0.579744
      px      :     0.105417
      py      :     0.193239
      dz2     :     0.033207  d :     0.108207
      dxz     :     0.015814
      dyz     :     0.028384
      dx2y2   :     0.013480
      dxy     :     0.017322
 82 O s       :     3.176834  s :     3.176834
      pz      :     1.471158  p :     4.503456
      px      :     1.646256
      py      :     1.386042
      dz2     :     0.022876  d :     0.078465
      dxz     :     0.008899
      dyz     :     0.018348
      dx2y2   :     0.021475
      dxy     :     0.006867
      f0      :     0.002102  f :     0.015872
      f+1     :     0.002782
      f-1     :     0.004323
      f+2     :     0.000890
      f-2     :     0.001239
      f+3     :     0.001147
      f-3     :     0.003390
 83 H s       :     0.628857  s :     0.628857
      pz      :     0.091766  p :     0.404271
      px      :     0.117021
      py      :     0.195484
      dz2     :     0.009904  d :     0.101222
      dxz     :     0.000765
      dyz     :     0.029150
      dx2y2   :     0.025372
      dxy     :     0.036031
 84 H s       :     0.607037  s :     0.607037
      pz      :     0.209777  p :     0.440661
      px      :     0.130080
      py      :     0.100805
      dz2     :     0.034776  d :     0.101996
      dxz     :     0.030315
      dyz     :     0.022664
      dx2y2   :     0.007847
      dxy     :     0.006394
 85 O s       :     3.235960  s :     3.235960
      pz      :     1.295220  p :     4.490428
      px      :     1.685866
      py      :     1.509342
      dz2     :     0.018191  d :     0.092059
      dxz     :     0.005928
      dyz     :     0.045525
      dx2y2   :     0.007809
      dxy     :     0.014605
      f0      :     0.001504  f :     0.019360
      f+1     :     0.001229
      f-1     :     0.007587
      f+2     :     0.004323
      f-2     :     0.002419
      f+3     :     0.001792
      f-3     :     0.000506
 86 H s       :     0.601326  s :     0.601326
      pz      :     0.125608  p :     0.336475
      px      :     0.099468
      py      :     0.111398
      dz2     :     0.023475  d :     0.087497
      dxz     :     0.022670
      dyz     :     0.027571
      dx2y2   :     0.006387
      dxy     :     0.007395
 87 H s       :     0.615924  s :     0.615924
      pz      :     0.112613  p :     0.392566
      px      :     0.112975
      py      :     0.166979
      dz2     :     0.021487  d :     0.093294
      dxz     :     0.016203
      dyz     :     0.024407
      dx2y2   :     0.015043
      dxy     :     0.016154
 88 O s       :     3.200125  s :     3.200125
      pz      :     1.473826  p :     4.513357
      px      :     1.442173
      py      :     1.597358
      dz2     :     0.033817  d :     0.077421
      dxz     :     0.013890
      dyz     :     0.007311
      dx2y2   :     0.007087
      dxy     :     0.015317
      f0      :     0.002970  f :     0.018341
      f+1     :     0.004462
      f-1     :     0.004074
      f+2     :     0.000303
      f-2     :     0.001905
      f+3     :     0.000955
      f-3     :     0.003672
 89 H s       :     0.579552  s :     0.579552
      pz      :     0.254543  p :     0.458504
      px      :     0.093759
      py      :     0.110202
      dz2     :     0.033818  d :     0.097418
      dxz     :     0.023021
      dyz     :     0.028954
      dx2y2   :     0.005717
      dxy     :     0.005908
 90 H s       :     0.632142  s :     0.632142
      pz      :     0.110367  p :     0.418139
      px      :     0.156229
      py      :     0.151542
      dz2     :     0.009152  d :     0.112907
      dxz     :     0.026037
      dyz     :     0.011111
      dx2y2   :     0.037805
      dxy     :     0.028802
 91 O s       :     3.169032  s :     3.169032
      pz      :     1.647909  p :     4.482511
      px      :     1.408052
      py      :     1.426549
      dz2     :     0.013377  d :     0.085241
      dxz     :     0.004674
      dyz     :     0.006470
      dx2y2   :     0.043192
      dxy     :     0.017527
      f0      :     0.001503  f :     0.017735
      f+1     :     0.001712
      f-1     :     0.001516
      f+2     :     0.001565
      f-2     :     0.000718
      f+3     :     0.005345
      f-3     :     0.005375
 92 H s       :     0.614081  s :     0.614081
      pz      :     0.132368  p :     0.504619
      px      :     0.106210
      py      :     0.266041
      dz2     :     0.011007  d :     0.110711
      dxz     :     0.001960
      dyz     :     0.038578
      dx2y2   :     0.027648
      dxy     :     0.031518
 93 H s       :     0.628404  s :     0.628404
      pz      :     0.121473  p :     0.403184
      px      :     0.191651
      py      :     0.090061
      dz2     :     0.008947  d :     0.102454
      dxz     :     0.035251
      dyz     :     0.001847
      dx2y2   :     0.028019
      dxy     :     0.028389
 94 O s       :     3.248659  s :     3.248659
      pz      :     1.406553  p :     4.537958
      px      :     1.680645
      py      :     1.450760
      dz2     :     0.022010  d :     0.066263
      dxz     :     0.007803
      dyz     :     0.013759
      dx2y2   :     0.018438
      dxy     :     0.004252
      f0      :     0.003744  f :     0.015788
      f+1     :     0.003435
      f-1     :     0.001376
      f+2     :     0.003000
      f-2     :     0.000521
      f+3     :     0.000599
      f-3     :     0.003112
 95 H s       :     0.639051  s :     0.639051
      pz      :     0.087055  p :     0.371881
      px      :     0.110232
      py      :     0.174594
      dz2     :     0.014300  d :     0.095997
      dxz     :     0.004215
      dyz     :     0.023973
      dx2y2   :     0.024268
      dxy     :     0.029242
 96 H s       :     0.586681  s :     0.586681
      pz      :     0.148062  p :     0.314502
      px      :     0.100829
      py      :     0.065611
      dz2     :     0.029046  d :     0.078866
      dxz     :     0.025105
      dyz     :     0.017931
      dx2y2   :     0.003936
      dxy     :     0.002848
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137 Q 
138 Q 
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142 Q 
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541 Q 
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570 Q 
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613 Q 
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615 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      6.1970     6.0000    -0.1970     3.7287     3.7287    -0.0000
  1 H      0.8527     1.0000     0.1473     0.9978     0.9978    -0.0000
  2 H      0.8069     1.0000     0.1931     0.9787     0.9787    -0.0000
  3 C      6.1066     6.0000    -0.1066     3.2437     3.2437    -0.0000
  4 H      0.8256     1.0000     0.1744     0.9829     0.9829    -0.0000
  5 H      0.8254     1.0000     0.1746     0.9541     0.9541    -0.0000
  6 C      6.2311     6.0000    -0.2311     3.6093     3.6093    -0.0000
  7 H      0.8344     1.0000     0.1656     0.9899     0.9899    -0.0000
  8 H      0.8037     1.0000     0.1963     0.9455     0.9455    -0.0000
  9 C      6.3500     6.0000    -0.3500     3.1980     3.1980    -0.0000
 10 H      0.7989     1.0000     0.2011     0.9394     0.9394    -0.0000
 11 H      0.8197     1.0000     0.1803     0.9598     0.9598    -0.0000
 12 O      8.5869     8.0000    -0.5869     1.9177     1.9177     0.0000
 13 H      0.7387     1.0000     0.2613     0.9452     0.9452     0.0000
 14 O      8.5413     8.0000    -0.5413     1.9440     1.9440    -0.0000
 15 H      0.7581     1.0000     0.2419     0.9782     0.9782     0.0000
 16 O      8.4785     8.0000    -0.4785     1.9800     1.9800     0.0000
 17 H      0.7288     1.0000     0.2712     0.9647     0.9647     0.0000
 18 H      0.7888     1.0000     0.2112     1.0061     1.0061     0.0000
 19 O      8.6595     8.0000    -0.6595     1.8526     1.8526     0.0000
 20 H      0.7504     1.0000     0.2496     0.9753     0.9753    -0.0000
 21 H      0.6682     1.0000     0.3318     0.9310     0.9310     0.0000
 22 O      8.6828     8.0000    -0.6828     2.1580     2.1580    -0.0000
 23 H      0.6192     1.0000     0.3808     0.8790     0.8790     0.0000
 24 H      0.7034     1.0000     0.2966     0.9103     0.9103     0.0000
 25 O      8.6267     8.0000    -0.6267     2.1772     2.1772    -0.0000
 26 H      0.6420     1.0000     0.3580     0.8866     0.8866    -0.0000
 27 H      0.7206     1.0000     0.2794     0.9312     0.9312    -0.0000
 28 O      8.5651     8.0000    -0.5651     2.1074     2.1074     0.0000
 29 H      0.6829     1.0000     0.3171     0.9278     0.9278    -0.0000
 30 H      0.7485     1.0000     0.2515     0.9616     0.9616    -0.0000
 31 O      8.6718     8.0000    -0.6718     1.8237     1.8237    -0.0000
 32 H      0.6444     1.0000     0.3556     0.8993     0.8993    -0.0000
 33 H      0.7064     1.0000     0.2936     0.9574     0.9574    -0.0000
 34 O      8.5994     8.0000    -0.5994     1.9068     1.9068    -0.0000
 35 H      0.7516     1.0000     0.2484     1.0072     1.0072    -0.0000
 36 H      0.6672     1.0000     0.3328     0.9711     0.9711    -0.0000
 37 O      8.6458     8.0000    -0.6458     1.7818     1.7818    -0.0000
 38 H      0.6590     1.0000     0.3410     0.9049     0.9049    -0.0000
 39 H      0.7281     1.0000     0.2719     0.9754     0.9754     0.0000
 40 O      8.5427     8.0000    -0.5427     1.9034     1.9034     0.0000
 41 H      0.6709     1.0000     0.3291     0.9255     0.9255     0.0000
 42 H      0.7351     1.0000     0.2649     0.9540     0.9540     0.0000
 43 O      8.6016     8.0000    -0.6016     1.9215     1.9215    -0.0000
 44 H      0.6739     1.0000     0.3261     0.9373     0.9373    -0.0000
 45 H      0.7163     1.0000     0.2837     0.9955     0.9955     0.0000
 46 O      8.6053     8.0000    -0.6053     1.8828     1.8828    -0.0000
 47 H      0.7064     1.0000     0.2936     0.9559     0.9559     0.0000
 48 H      0.6907     1.0000     0.3093     0.9767     0.9767    -0.0000
 49 O      8.5288     8.0000    -0.5288     1.9757     1.9757    -0.0000
 50 H      0.7128     1.0000     0.2872     0.9488     0.9488    -0.0000
 51 H      0.6802     1.0000     0.3198     0.9276     0.9276    -0.0000
 52 O      8.5958     8.0000    -0.5958     1.9383     1.9383     0.0000
 53 H      0.7087     1.0000     0.2913     0.9494     0.9494    -0.0000
 54 H      0.6525     1.0000     0.3475     0.9097     0.9097     0.0000
 55 O      8.5839     8.0000    -0.5839     1.8534     1.8534    -0.0000
 56 H      0.6705     1.0000     0.3295     0.9103     0.9103    -0.0000
 57 H      0.7511     1.0000     0.2489     0.9848     0.9848    -0.0000
 58 O      8.5619     8.0000    -0.5619     1.9579     1.9579     0.0000
 59 H      0.7107     1.0000     0.2893     0.9653     0.9653    -0.0000
 60 H      0.7255     1.0000     0.2745     1.0078     1.0078     0.0000
 61 O      8.4823     8.0000    -0.4823     2.0597     2.0597     0.0000
 62 H      0.7251     1.0000     0.2749     0.9622     0.9622     0.0000
 63 H      0.7326     1.0000     0.2674     0.9614     0.9614    -0.0000
 64 O      8.5371     8.0000    -0.5371     1.9414     1.9414    -0.0000
 65 H      0.7044     1.0000     0.2956     0.9507     0.9507    -0.0000
 66 H      0.7215     1.0000     0.2785     0.9693     0.9693    -0.0000
 67 O      8.5279     8.0000    -0.5279     2.0070     2.0070    -0.0000
 68 H      0.7438     1.0000     0.2562     1.0009     1.0009    -0.0000
 69 H      0.7098     1.0000     0.2902     0.9729     0.9729     0.0000
 70 O      8.6474     8.0000    -0.6474     1.7822     1.7822    -0.0000
 71 H      0.6414     1.0000     0.3586     0.8873     0.8873     0.0000
 72 H      0.6793     1.0000     0.3207     0.9056     0.9056    -0.0000
 73 O      8.4804     8.0000    -0.4804     1.9143     1.9143     0.0000
 74 H      0.8072     1.0000     0.1928     1.0239     1.0239     0.0000
 75 H      0.7301     1.0000     0.2699     0.9655     0.9655     0.0000
 76 O      8.6368     8.0000    -0.6368     1.8902     1.8902     0.0000
 77 H      0.6869     1.0000     0.3131     0.9049     0.9049    -0.0000
 78 H      0.6070     1.0000     0.3930     0.8528     0.8528     0.0000
 79 O      8.6957     8.0000    -0.6957     1.7426     1.7426     0.0000
 80 H      0.6688     1.0000     0.3312     0.9103     0.9103    -0.0000
 81 H      0.7142     1.0000     0.2858     1.0766     1.0766     0.0000
 82 O      8.5816     8.0000    -0.5816     1.8376     1.8376     0.0000
 83 H      0.7474     1.0000     0.2526     1.0046     1.0046    -0.0000
 84 H      0.7062     1.0000     0.2938     0.9525     0.9525     0.0000
 85 O      8.5778     8.0000    -0.5778     1.8848     1.8848    -0.0000
 86 H      0.6320     1.0000     0.3680     0.8904     0.8904     0.0000
 87 H      0.7720     1.0000     0.2280     1.0202     1.0202    -0.0000
 88 O      8.5904     8.0000    -0.5904     1.9273     1.9273    -0.0000
 89 H      0.6986     1.0000     0.3014     1.0212     1.0212    -0.0000
 90 H      0.7522     1.0000     0.2478     1.0079     1.0079    -0.0000
 91 O      8.5630     8.0000    -0.5630     1.9122     1.9122    -0.0000
 92 H      0.7222     1.0000     0.2778     0.9082     0.9082     0.0000
 93 H      0.7575     1.0000     0.2425     1.0419     1.0419    -0.0000
 94 O      8.6124     8.0000    -0.6124     1.8422     1.8422     0.0000
 95 H      0.7633     1.0000     0.2367     0.9799     0.9799    -0.0000
 96 H      0.6021     1.0000     0.3979     0.8709     0.8709     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
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458 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
459 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0376 B(  0-C ,  2-H ) :   1.0266 B(  0-C ,  3-C ) :   0.5944 
B(  0-C ,  6-C ) :   0.1820 B(  0-C , 14-O ) :   0.8330 B(  3-C ,  4-H ) :   0.9775 
B(  3-C ,  5-H ) :   0.9899 B(  3-C ,  6-C ) :   0.7475 B(  6-C ,  7-H ) :   1.0624 
B(  6-C ,  8-H ) :   1.0212 B(  6-C ,  9-C ) :   0.4612 B(  6-C , 12-O ) :  -0.1504 
B(  9-C , 10-H ) :   1.0030 B(  9-C , 11-H ) :   1.0259 B(  9-C , 12-O ) :   0.9182 
B(  9-C , 40-O ) :  -0.1813 B( 12-O , 13-H ) :   0.9773 B( 12-O , 40-O ) :   0.1695 
B( 14-O , 15-H ) :   0.9606 B( 16-O , 17-H ) :   0.9463 B( 16-O , 18-H ) :   0.9645 
B( 19-O , 20-H ) :   0.9394 B( 19-O , 21-H ) :   0.8600 B( 22-O , 23-H ) :   0.8454 
B( 22-O , 24-H ) :   0.9068 B( 22-O , 89-H ) :   0.1125 B( 25-O , 26-H ) :   0.8522 
B( 25-O , 27-H ) :   0.8865 B( 25-O , 81-H ) :   0.1993 B( 28-O , 29-H ) :   0.9377 
B( 28-O , 30-H ) :   0.9672 B( 31-O , 32-H ) :   0.8283 B( 31-O , 33-H ) :   0.9463 
B( 34-O , 35-H ) :   1.0047 B( 34-O , 36-H ) :   0.8883 B( 37-O , 38-H ) :   0.8541 
B( 37-O , 39-H ) :   0.9059 B( 40-O , 41-H ) :   0.9160 B( 40-O , 42-H ) :   0.9391 
B( 43-O , 44-H ) :   0.9271 B( 43-O , 45-H ) :   0.9217 B( 46-O , 47-H ) :   0.9468 
B( 46-O , 48-H ) :   0.9134 B( 49-O , 50-H ) :   0.9360 B( 49-O , 51-H ) :   0.9124 
B( 52-O , 53-H ) :   0.9383 B( 52-O , 54-H ) :   0.9012 B( 55-O , 56-H ) :   0.8952 
B( 55-O , 57-H ) :   0.9280 B( 58-O , 59-H ) :   0.9573 B( 58-O , 60-H ) :   0.9282 
B( 61-O , 62-H ) :   0.9441 B( 61-O , 63-H ) :   0.9548 B( 64-O , 65-H ) :   0.9421 
B( 64-O , 66-H ) :   0.9603 B( 67-O , 68-H ) :   0.9875 B( 67-O , 69-H ) :   0.9699 
B( 70-O , 71-H ) :   0.8738 B( 70-O , 72-H ) :   0.8475 B( 73-O , 74-H ) :   0.9879 
B( 73-O , 75-H ) :   0.9079 B( 76-O , 77-H ) :   0.8990 B( 76-O , 78-H ) :   0.8525 
B( 79-O , 80-H ) :   0.8990 B( 79-O , 81-H ) :   0.8680 B( 82-O , 83-H ) :   0.9393 
B( 82-O , 84-H ) :   0.8811 B( 85-O , 86-H ) :   0.8917 B( 85-O , 87-H ) :   0.9473 
B( 88-O , 89-H ) :   0.9066 B( 88-O , 90-H ) :   1.0046 B( 91-O , 92-H ) :   0.8688 
B( 91-O , 93-H ) :   0.9838 B( 94-O , 95-H ) :   0.9618 B( 94-O , 96-H ) :   0.8596 


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

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

Total SCF time: 0 days 0 hours 8 min 56 sec 

Total time                  ....     536.066 sec
Sum of individual times     ....     520.695 sec  ( 97.1%)

Fock matrix formation       ....     462.569 sec  ( 86.3%)
  Split-RI-J                ....      38.728 sec  (  8.4% of F)
  Chain of spheres X        ....     388.734 sec  ( 84.0% of F)
  XC integration            ....      28.287 sec  (  6.1% of F)
    Basis function eval.    ....       5.278 sec  ( 18.7% of XC)
    Density eval.           ....      11.311 sec  ( 40.0% of XC)
    XC-Functional eval.     ....       0.264 sec  (  0.9% of XC)
    XC-Potential eval.      ....       7.148 sec  ( 25.3% of XC)
Diagonalization             ....       9.275 sec  (  1.7%)
Density matrix formation    ....       1.639 sec  (  0.3%)
Population analysis         ....       2.852 sec  (  0.5%)
Initial guess               ....       4.750 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       9.944 sec  (  1.9%)
SOSCF solution              ....       9.482 sec  (  1.8%)
Grid generation             ....      20.184 sec  (  3.8%)

Maximum memory used throughout the entire SCF-calculation: 946.1 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2540.472809514065
-------------------------   --------------------



           ************************************************************
           *        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                  ...  616
Basis set dimensions             ... 2414
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 ( 23.1 sec)
RI-J gradient            (SHARK) ... done (  9.1 sec)
COSX-gradient                    ... done (102.1 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1557 FIXED CARTESIAN COORDINATES
   1   C   :    0.002830786   -0.010109762    0.012572300
   2   H   :   -0.010758638    0.009365828   -0.012525479
   3   H   :   -0.001389466    0.001666536    0.008886289
   4   C   :    0.014893368    0.028180275   -0.014725798
   5   H   :   -0.010378514   -0.004051164    0.022190877
   6   H   :    0.004724709   -0.009842390    0.005057067
   7   C   :    0.022357065   -0.051726965   -0.020082739
   8   H   :   -0.016082746    0.000478504    0.001043356
   9   H   :    0.003259883    0.008051542    0.007810706
  10   C   :   -0.036945411    0.044255277    0.000670068
  11   H   :   -0.000501358    0.001397615    0.009403281
  12   H   :   -0.003644482   -0.020164863    0.008287374
  13   O   :    0.031069567   -0.001577001   -0.031301726
  14   H   :   -0.002972387    0.007290004    0.012717582
  15   O   :    0.011547344   -0.006403142   -0.010107182
  16   H   :   -0.001473304    0.000809078    0.000763575
  17   O   :    0.001290763    0.013833408    0.013580393
  18   H   :    0.000583773   -0.009970469   -0.000515015
  19   H   :   -0.006710178    0.002819024   -0.012552666
  20   O   :   -0.007724554   -0.035952850    0.008279363
  21   H   :   -0.008072041    0.000020663   -0.010043614
  22   H   :    0.008240155    0.033737811   -0.004187945
  23   O   :    0.033944773   -0.004959390    0.000019722
  24   H   :   -0.021763938    0.020884409   -0.014397641
  25   H   :    0.002794326   -0.009752988    0.008358827
  26   O   :   -0.034026921   -0.009230843    0.022620818
  27   H   :    0.007426941   -0.003960768   -0.008911817
  28   H   :    0.033075536    0.022950801    0.006242007
  29   O   :    0.007511674   -0.020434705   -0.006702766
  30   H   :    0.006170072    0.004384367   -0.003868701
  31   H   :   -0.012940321    0.014637071    0.017373216
  32   O   :   -0.003013222    0.041020148   -0.019074638
  33   H   :    0.014424609   -0.035222003    0.021056430
  34   H   :   -0.008785389   -0.012778080   -0.000842239
  35   O   :   -0.012920479    0.009587394   -0.061569336
  36   H   :    0.017147738   -0.018653085    0.068066160
  37   H   :   -0.012017460   -0.013220255   -0.010745737
  38   O   :    0.029352134    0.000938099    0.011822980
  39   H   :   -0.011557877   -0.003265901   -0.010878525
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 599   Q   :    0.060623689    0.165331611    0.221667234
 600   Q   :    0.146221222   -0.278792934   -0.059408141
 601   Q   :   -0.205936840    0.111376797   -0.172411622
 602   Q   :   -0.096081452    0.225462529   -0.158896380
 603   Q   :    0.024399679   -0.265078242   -0.064345246
 604   Q   :    0.081734232    0.047291177    0.222386171
 605   Q   :    0.127896631    0.128120581    0.246573704
 606   Q   :    0.068715368   -0.279056403   -0.063361625
 607   Q   :   -0.199096313    0.158084173   -0.198627062
 608   Q   :    0.258364781    0.066793682   -0.075655844
 609   Q   :   -0.149794630   -0.244799604   -0.008044791
 610   Q   :   -0.115737579    0.164409512    0.078362093
 611   Q   :    0.105262836   -0.220662736    0.180624213
 612   Q   :   -0.209648276    0.153044777    0.047488749
 613   Q   :    0.110536461    0.064189774   -0.229939037
 614   Q   :    0.170076694    0.211859733   -0.001337439
 615   Q   :   -0.174263348   -0.085329027    0.198790772
 616   Q   :    0.009187738   -0.118743242   -0.197487989

Difference to translation invariance:
           :   -0.0003313147   -0.0001842734    0.0005676174

Difference to rotation invariance:
           :    0.0203303169   -0.0191552768    0.0010463765

Norm of the cartesian gradient     ...    6.2538137278
RMS gradient                       ...    0.1454768732
MAX gradient                       ...    0.3296097213

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

Total SCF gradient time            ...      167.485 sec

One electron gradient       ....      23.097 sec  ( 13.8%)
RI-J Coulomb gradient       ....       9.052 sec  (  5.4%)
COSX gradient               ....     102.110 sec  ( 61.0%)
XC gradient                 ....      14.240 sec  (  8.5%)

Maximum memory used throughout the entire SCFGRAD-calculation: 683.7 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                                         ... final050.orca.gbw
Electron density                                ... final050.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (22.104288, 21.688617 20.727786)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -2.62104      -0.95451       0.56994
Nuclear contribution   :     12.32113       9.98551      -4.86011
                        -----------------------------------------
Total Dipole Moment    :      9.70008       9.03101      -4.29017
                        -----------------------------------------
Magnitude (a.u.)       :     13.93041
Magnitude (Debye)      :     35.40828



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001985     0.001775     0.001685 
Rotational constants in MHz :    59.514117    53.212270    50.516716 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     6.453596    -8.226264     9.205211 
x,y,z [Debye]:    16.403738   -20.909500    23.397786 

 

Timings for individual modules:

Sum of individual times         ...      724.962 sec (=  12.083 min)
GTO integral calculation        ...       12.153 sec (=   0.203 min)   1.7 %
SCF iterations                  ...      540.818 sec (=   9.014 min)  74.6 %
SCF Gradient evaluation         ...      171.991 sec (=   2.867 min)  23.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 12 minutes 12 seconds 479 msec
